smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)c1OC(C)C ZINC000014008632 210100396 /nfs/dbraw/zinc/10/03/96/210100396.db2.gz SEJIDYBYZULUSJ-LDADJPATSA-N 0 0 382.485 4.682 50 30 GJEARN N#Cc1ccc(OCC(=O)Nc2nc(-c3ccco3)c(-c3ccco3)s2)cc1 ZINC000006218352 209636368 /nfs/dbraw/zinc/63/63/68/209636368.db2.gz LDRHCCYJZNCPOT-UHFFFAOYSA-N 0 0 391.408 4.552 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(C=Cc2ccc(OC)cc2)C[C@@H]1c1ccccc1 ZINC000005447477 209595726 /nfs/dbraw/zinc/59/57/26/209595726.db2.gz OAHIDUFZCWDTRO-GJXZLSSDSA-N 0 0 376.452 4.571 50 30 GJEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O ZINC000005157712 209576661 /nfs/dbraw/zinc/57/66/61/209576661.db2.gz HUIWGCHBKNLVMM-MFOYZWKCSA-N 0 0 393.222 4.552 50 30 GJEARN CC1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C1 ZINC000004825956 209529512 /nfs/dbraw/zinc/52/95/12/209529512.db2.gz WATOJXAPBDFTQJ-BQWARBPISA-N 0 0 378.384 4.969 50 30 GJEARN COc1ccc([C@@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C\C(C)=O)cc1 ZINC000004472580 209487728 /nfs/dbraw/zinc/48/77/28/209487728.db2.gz KAODRWOOBOLOMB-ZOHGIBHYSA-N 0 0 390.483 4.520 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1sc2ccccc2c1C ZINC000004302583 209477194 /nfs/dbraw/zinc/47/71/94/209477194.db2.gz ACYWYSCCITYYJH-FQEVSTJZSA-N 0 0 395.524 4.987 50 30 GJEARN N#Cc1c2nc3ccccc3nc2n2ccc(NC(=O)c3ccccc3Cl)cc12 ZINC000002352812 209358686 /nfs/dbraw/zinc/35/86/86/209358686.db2.gz HLFGQICCFZTXTP-UHFFFAOYSA-N 0 0 397.825 4.813 50 30 GJEARN COC(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)c2c(c1C#N)CCC2 ZINC000001384165 209325575 /nfs/dbraw/zinc/32/55/75/209325575.db2.gz NGKPMYMUGGODEN-UHFFFAOYSA-N 0 0 380.513 4.672 50 30 GJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)cc1 ZINC000001440242 209328568 /nfs/dbraw/zinc/32/85/68/209328568.db2.gz SFSJUPHOHNFSES-FOPRYUNUSA-N 0 0 396.874 4.571 50 30 GJEARN C[C@H]1CCc2c(C#N)c(/N=C/c3ccc(I)o3)sc2C1 ZINC000001094571 209299863 /nfs/dbraw/zinc/29/98/63/209299863.db2.gz PDALVXHJYYPLBX-ZBPACCJBSA-N 0 0 396.253 4.693 50 30 GJEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000001035423 209291266 /nfs/dbraw/zinc/29/12/66/209291266.db2.gz PBEMISDLTSSGSN-OAQYLSRUSA-N 0 0 384.483 4.776 50 30 GJEARN CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)o1 ZINC000001013421 209288909 /nfs/dbraw/zinc/28/89/09/209288909.db2.gz IFLWDRCSAAJAID-PTNGSMBKSA-N 0 0 375.881 4.671 50 30 GJEARN COc1ccc(-c2c(C#N)c(=S)[nH]c(C)c2C(=O)Nc2ccccc2)cc1 ZINC000000856102 209272987 /nfs/dbraw/zinc/27/29/87/209272987.db2.gz NUWSOOFUBUJHTB-UHFFFAOYSA-N 0 0 375.453 4.852 50 30 GJEARN CCOC(=O)c1c(/N=C/c2ccc(N(CC)CC)cc2O)sc2c1CCC2 ZINC000000710715 209261482 /nfs/dbraw/zinc/26/14/82/209261482.db2.gz FHRZOBSYGWKHME-LPYMAVHISA-N 0 0 386.517 4.716 50 30 GJEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)/C=C/c3ccc4c(c3)OCO4)sc2C1 ZINC000000650200 209255136 /nfs/dbraw/zinc/25/51/36/209255136.db2.gz ZRHQPFOBLVKMHP-OQHXTRMZSA-N 0 0 380.469 4.515 50 30 GJEARN CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O ZINC000005856902 209231729 /nfs/dbraw/zinc/23/17/29/209231729.db2.gz NYAFWGPWUICPIN-MFOYZWKCSA-N 0 0 387.229 4.627 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc31)N[C@@H]2c1ccc(O)c(O)c1 ZINC000000885439 203861784 /nfs/dbraw/zinc/86/17/84/203861784.db2.gz PTEANTCCUVBVHX-HSZRJFAPSA-N 0 0 386.451 4.956 50 30 GJEARN COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@@H]1c1ccccc1 ZINC000001080012 203881029 /nfs/dbraw/zinc/88/10/29/203881029.db2.gz SBODGHGPPUOMPZ-MJGOQNOKSA-N 0 0 389.373 4.547 50 30 GJEARN Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1 ZINC000002282640 203935244 /nfs/dbraw/zinc/93/52/44/203935244.db2.gz ZIKMVSKDOQPDNT-UHFFFAOYSA-N 0 0 382.073 4.529 50 30 GJEARN CCOC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000003082551 203984883 /nfs/dbraw/zinc/98/48/83/203984883.db2.gz URROEYMSXBCEOE-UHFFFAOYSA-N 0 0 398.225 4.684 50 30 GJEARN Cc1ccc(N2C(=O)c3ccccc3C(=CNC3(C#N)CCCCC3)C2=O)cc1C ZINC000003416626 204005626 /nfs/dbraw/zinc/00/56/26/204005626.db2.gz QXMBTGMOMIXYJU-JCMHNJIXSA-N 0 0 399.494 4.647 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccccc1OCC ZINC000004920112 204091717 /nfs/dbraw/zinc/09/17/17/204091717.db2.gz ISGNOGPTJVFEOH-REWPJTCUSA-N 0 0 378.468 4.713 50 30 GJEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000004893305 204087121 /nfs/dbraw/zinc/08/71/21/204087121.db2.gz MHAHWDXEBJDPAZ-RGVLZGJSSA-N 0 0 394.412 4.919 50 30 GJEARN CSc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000004914894 204090716 /nfs/dbraw/zinc/09/07/16/204090716.db2.gz WHNFJXFESMJTMB-QAPCUYQASA-N 0 0 381.472 4.552 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cccc(OCc2ccccc2)c1 ZINC000004912510 204091168 /nfs/dbraw/zinc/09/11/68/204091168.db2.gz XBHUYYHOZPNRHI-IBGZPJMESA-N 0 0 375.468 4.512 50 30 GJEARN COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccccc1F ZINC000005008687 204102527 /nfs/dbraw/zinc/10/25/27/204102527.db2.gz CIPREOLHTBZXJC-BUSFYLHUSA-N 0 0 378.447 4.651 50 30 GJEARN FC(F)(F)c1ccc(N=NCc2c[nH]c3ccc(Br)cc23)nc1 ZINC000005043358 204105786 /nfs/dbraw/zinc/10/57/86/204105786.db2.gz YDYYRDJQBSTFSO-QPJQQBGISA-N 0 0 383.171 4.790 50 30 GJEARN Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2ccc(C#N)cc2)cs1 ZINC000006085322 204163848 /nfs/dbraw/zinc/16/38/48/204163848.db2.gz NPWBGJZNVSQTHB-UHFFFAOYSA-N 0 0 383.860 4.661 50 30 GJEARN CCc1nc2c3ccccc3oc2c(SCC(=O)Nc2ccccc2C#N)n1 ZINC000005477897 204135189 /nfs/dbraw/zinc/13/51/89/204135189.db2.gz RIWHJCGYXNTTTQ-UHFFFAOYSA-N 0 0 388.452 4.541 50 30 GJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2c(F)cccc2Cl)NC(=O)N1 ZINC000005559487 204139976 /nfs/dbraw/zinc/13/99/76/204139976.db2.gz FJMRMPPMIDDDEX-INIZCTEOSA-N 0 0 379.218 4.643 50 30 GJEARN CCOc1ccc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1Cl ZINC000005653809 204144413 /nfs/dbraw/zinc/14/44/13/204144413.db2.gz XZXSWAKPUIJIIR-YBEGLDIGSA-N 0 0 376.840 4.769 50 30 GJEARN O=C1C[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 ZINC000006819489 204212767 /nfs/dbraw/zinc/21/27/67/204212767.db2.gz LOVQJKOPYRPUKU-SWLSCSKDSA-N 0 0 386.278 4.998 50 30 GJEARN COc1cccc(-n2c(SCc3ccccc3C#N)nc3ccccc3c2=O)c1 ZINC000006832550 204213693 /nfs/dbraw/zinc/21/36/93/204213693.db2.gz IVGYFHYPLLDFTP-UHFFFAOYSA-N 0 0 399.475 4.558 50 30 GJEARN CCSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C1C(=O)CCCC1=N2 ZINC000006677832 204192193 /nfs/dbraw/zinc/19/21/93/204192193.db2.gz GLUNZONSTMJPHY-HNNXBMFYSA-N 0 0 395.315 4.719 50 30 GJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1 ZINC000008994652 204296046 /nfs/dbraw/zinc/29/60/46/204296046.db2.gz AUFUBISYHZBJFO-JOCHJYFZSA-N 0 0 375.472 4.635 50 30 GJEARN Cc1csc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1 ZINC000008186635 204265459 /nfs/dbraw/zinc/26/54/59/204265459.db2.gz CVYSAJZWAXMFLX-LLVKDONJSA-N 0 0 377.560 4.773 50 30 GJEARN N#Cc1ccc(-c2ccc(O[C@H](C(=O)N3CCCC3)c3ccccc3)cc2)cc1 ZINC000089823200 205409127 /nfs/dbraw/zinc/40/91/27/205409127.db2.gz KIZYBKLRYPKBQO-DEOSSOPVSA-N 0 0 382.463 4.968 50 30 GJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1cccs1 ZINC000002522431 205681655 /nfs/dbraw/zinc/68/16/55/205681655.db2.gz LZYQWQVAGTWZOA-UHFFFAOYSA-N 0 0 398.557 4.794 50 30 GJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 ZINC000008997272 205802172 /nfs/dbraw/zinc/80/21/72/205802172.db2.gz QGYBWQPLEKORIJ-JOCHJYFZSA-N 0 0 375.472 4.635 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cn2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000027025674 206009091 /nfs/dbraw/zinc/00/90/91/206009091.db2.gz QKJMXNHRZOOVHY-LJQANCHMSA-N 0 0 390.826 4.518 50 30 GJEARN N#Cc1nc(-c2cccc3ccccc32)oc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000238924239 206124910 /nfs/dbraw/zinc/12/49/10/206124910.db2.gz RGZXUBSWIRLCMP-UHFFFAOYSA-N 0 0 394.839 4.853 50 30 GJEARN N#Cc1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1 ZINC000005265208 211563066 /nfs/dbraw/zinc/56/30/66/211563066.db2.gz SWHUJGCRKLZRMU-UHFFFAOYSA-N 0 0 388.427 4.549 50 30 GJEARN CC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(F)cc1 ZINC000004182013 211535330 /nfs/dbraw/zinc/53/53/30/211535330.db2.gz LSGZDZKSWMKQJQ-SMIHKQSGSA-N 0 0 395.474 4.533 50 30 GJEARN COc1ccc(Cl)cc1NC(=O)CSc1nc2c(C)cccc2cc1C#N ZINC000004130330 211532064 /nfs/dbraw/zinc/53/20/64/211532064.db2.gz ALNYHMDGSQFIDU-UHFFFAOYSA-N 0 0 397.887 4.808 50 30 GJEARN O=C1c2ccccc2OC/C1=C\c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000089857571 211184899 /nfs/dbraw/zinc/18/48/99/211184899.db2.gz KLUVGMQTBKIUPR-CPNJWEJPSA-N 0 0 379.419 4.593 50 30 GJEARN N#Cc1ccc(C(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)cc1 ZINC000069489060 211038792 /nfs/dbraw/zinc/03/87/92/211038792.db2.gz RQGGPVSTVMWPOS-HXUWFJFHSA-N 0 0 391.268 4.840 50 30 GJEARN N#Cc1ccc(C(=O)Nc2ccsc2-c2nc(-c3ccccc3)no2)c(F)c1 ZINC000065218879 210976780 /nfs/dbraw/zinc/97/67/80/210976780.db2.gz LTZKIDVLYUMCJV-UHFFFAOYSA-N 0 0 390.399 4.728 50 30 GJEARN O=C(/C(=C/c1cc(Cl)ccc1O)n1cncn1)c1ccc(Cl)cc1Cl ZINC000020446898 210333407 /nfs/dbraw/zinc/33/34/07/210333407.db2.gz WXEXVKLGBYGOBU-UUASQNMZSA-N 0 0 394.645 4.825 50 30 GJEARN CSc1nc(Nc2ccc(N(C)C)cc2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820391 210300815 /nfs/dbraw/zinc/30/08/15/210300815.db2.gz ZCANZAQMENVNSF-UHFFFAOYSA-N 0 0 375.501 4.855 50 30 GJEARN Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)C)n2)cc1 ZINC000005069328 220824229 /nfs/dbraw/zinc/82/42/29/220824229.db2.gz QSTGERBZSJYKTI-UHFFFAOYSA-N 0 0 393.434 4.564 50 30 GJEARN Cc1ccc(C)c(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c1 ZINC000064473503 136156755 /nfs/dbraw/zinc/15/67/55/136156755.db2.gz SBUZEKVNFKTQHL-UHFFFAOYSA-N 0 0 384.483 4.578 50 30 GJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000000648119 517388438 /nfs/dbraw/zinc/38/84/38/517388438.db2.gz SRYKARZXDXIHJC-CYBMUJFWSA-N 0 0 382.485 4.752 50 30 GJEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1 ZINC000046076202 518326885 /nfs/dbraw/zinc/32/68/85/518326885.db2.gz WMSYXBZECCPRAI-IBGZPJMESA-N 0 0 389.476 4.910 50 30 GJEARN C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000019833652 518459302 /nfs/dbraw/zinc/45/93/02/518459302.db2.gz LPYVKCHEUNMWHY-XQNSMLJCSA-N 0 0 376.331 4.844 50 30 GJEARN C/C=N/N=C1/c2ccccc2C(=O)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1 ZINC000100074513 518569909 /nfs/dbraw/zinc/56/99/09/518569909.db2.gz IKWSJQIXRGFICA-JVUYRHIKSA-N 0 0 380.447 4.695 50 30 GJEARN C=C(C)COc1ccc2c(c1)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O ZINC000028182458 518616814 /nfs/dbraw/zinc/61/68/14/518616814.db2.gz OEYDUMUKKGHWTH-AFPJDJCSSA-N 0 0 375.424 4.758 50 30 GJEARN C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1 ZINC000000643974 518640926 /nfs/dbraw/zinc/64/09/26/518640926.db2.gz YBCVVXAWDGPCCK-UHFFFAOYSA-N 0 0 379.485 4.505 50 30 GJEARN C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2c(C)cccc2C)on1 ZINC000012025568 518690883 /nfs/dbraw/zinc/69/08/83/518690883.db2.gz DXXSLTBKBWAGGB-UHFFFAOYSA-N 0 0 380.488 4.997 50 30 GJEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2c(C)cc(C(C)(C)C)cc2C)C1=O ZINC000001066505 518879394 /nfs/dbraw/zinc/87/93/94/518879394.db2.gz INLCQZBTAXBHKP-RUZDIDTESA-N 0 0 391.511 4.594 50 30 GJEARN C=CCNC(=O)CCc1c(C)nn(-c2ccccc2C)c1Oc1cccc(C)c1 ZINC000037547085 518886113 /nfs/dbraw/zinc/88/61/13/518886113.db2.gz WEKSSUVGHUDXJU-UHFFFAOYSA-N 0 0 389.499 4.825 50 30 GJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(C)c2)C(=O)c2ccccc2)cc1 ZINC000037556620 518901751 /nfs/dbraw/zinc/90/17/51/518901751.db2.gz VIESEONDFUICKF-UHFFFAOYSA-N 0 0 398.506 4.687 50 30 GJEARN C=CCNC(=O)c1cc2scc(Br)c2n1Cc1cccc(C)c1 ZINC000037545049 518933371 /nfs/dbraw/zinc/93/33/71/518933371.db2.gz NXVJYNZPHHDCCQ-UHFFFAOYSA-N 0 0 389.318 4.738 50 30 GJEARN C=CCNc1nc2c(cnn2-c2ccccc2)c(Nc2ccc(OCC)cc2)n1 ZINC000017308026 518963954 /nfs/dbraw/zinc/96/39/54/518963954.db2.gz PQUMCDOBKUQCEG-UHFFFAOYSA-N 0 0 386.459 4.556 50 30 GJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl ZINC000019855135 518972454 /nfs/dbraw/zinc/97/24/54/518972454.db2.gz JFQPGVCWXIAOJM-QGZVFWFLSA-N 0 0 392.282 4.691 50 30 GJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1cccc(Cl)c1 ZINC000065331167 519074073 /nfs/dbraw/zinc/07/40/73/519074073.db2.gz OFXGSZGBYFNXIZ-QGZVFWFLSA-N 0 0 379.847 4.565 50 30 GJEARN C=CCSc1nc2ccccc2n1CC(=O)Nc1ccc(OC(F)F)cc1 ZINC000012520339 519082557 /nfs/dbraw/zinc/08/25/57/519082557.db2.gz IHGMDOUKTILNDL-UHFFFAOYSA-N 0 0 389.427 4.555 50 30 GJEARN C=CCSc1nnc([C@H]2CCCN(C/C(Cl)=C/c3ccccc3)C2)n1C ZINC000014956792 519090563 /nfs/dbraw/zinc/09/05/63/519090563.db2.gz GSWGMEPPSZMBEO-XIDKLXSXSA-N 0 0 388.968 4.553 50 30 GJEARN C=CCc1ccccc1OCc1nnc(NC(=O)Nc2ccc(F)cc2)s1 ZINC000004603664 519148292 /nfs/dbraw/zinc/14/82/92/519148292.db2.gz TVTOOZHJACUOKG-UHFFFAOYSA-N 0 0 384.436 4.629 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cccc(C)c1 ZINC000001112524 519226455 /nfs/dbraw/zinc/22/64/55/519226455.db2.gz WTICIKVYIAXXPK-UHFFFAOYSA-N 0 0 392.528 4.733 50 30 GJEARN C=CCn1c(SCc2nc3ccccc3nc2C)nnc1-c1ccccc1F ZINC000003490978 519248956 /nfs/dbraw/zinc/24/89/56/519248956.db2.gz PFJDSWIRUBEWIM-UHFFFAOYSA-N 0 0 391.475 4.814 50 30 GJEARN CC(=O)N(c1nc(C=C2C(=O)c3ccccc3C2=O)cs1)c1ccc(C)cc1 ZINC000054895387 519475861 /nfs/dbraw/zinc/47/58/61/519475861.db2.gz KQHQBXMWSZCHHR-UHFFFAOYSA-N 0 0 388.448 4.599 50 30 GJEARN CC(=O)Nc1sc(N=NCc2ccc(Cl)cc2)nc1-c1cccs1 ZINC000031906049 519754190 /nfs/dbraw/zinc/75/41/90/519754190.db2.gz QFAYXPJHXKXPBJ-NVMNQCDNSA-N 0 0 376.894 4.929 50 30 GJEARN CCCCCCCCC(=O)N1CCC2(CC1)Nc1cccc(Cl)c1C(=O)N2 ZINC000102995969 519971792 /nfs/dbraw/zinc/97/17/92/519971792.db2.gz NSKZQCNFXYQFOR-UHFFFAOYSA-N 0 0 391.943 4.565 50 30 GJEARN CCCCCCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(F)cc3)cn2)C1 ZINC000102837915 520053197 /nfs/dbraw/zinc/05/31/97/520053197.db2.gz QBXVZZJPXMLQEC-IBGZPJMESA-N 0 0 398.526 4.586 50 30 GJEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc2ccccc21 ZINC000100591671 520060484 /nfs/dbraw/zinc/06/04/84/520060484.db2.gz CTUAJXHBZGUPNI-OAQYLSRUSA-N 0 0 380.488 4.981 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(OC)c1 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ZINC000046126997 570210286 /nfs/dbraw/zinc/21/02/86/570210286.db2.gz PYBJEJNPMKSNGZ-UHFFFAOYSA-N 0 0 386.499 4.605 50 30 GJEARN C=CCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nnc1C1CCCCC1 ZINC000006049519 570224397 /nfs/dbraw/zinc/22/43/97/570224397.db2.gz MKQMDNVKHIPXQG-JFIYKMOQSA-N 0 0 390.597 4.545 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000019901590 570228823 /nfs/dbraw/zinc/22/88/23/570228823.db2.gz VFEQGGVHFUTNAA-FQEVSTJZSA-N 0 0 381.516 4.761 50 30 GJEARN CCCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(C)cc1 ZINC000001008071 570234855 /nfs/dbraw/zinc/23/48/55/570234855.db2.gz YIMBNFDAYYXSBA-XGHAMVSDSA-N 0 0 394.496 4.796 50 30 GJEARN Cc1cccc(-c2noc(NC(=O)O/N=C/c3c(Cl)cccc3Cl)n2)c1 ZINC000001047260 570238244 /nfs/dbraw/zinc/23/82/44/570238244.db2.gz WISSILXXEJHAQP-AWQFTUOYSA-N 0 0 391.214 4.934 50 30 GJEARN CC[C@@H]1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccc(F)cc2)C1=O ZINC000051366879 570238478 /nfs/dbraw/zinc/23/84/78/570238478.db2.gz PDIBVUAPZXPGBQ-KVDJPTQJSA-N 0 0 383.492 4.687 50 30 GJEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000051366950 570238857 /nfs/dbraw/zinc/23/88/57/570238857.db2.gz OXQUGQKLUWCXPA-MQBMHJJESA-N 0 0 383.492 4.768 50 30 GJEARN C=CCc1cc(C=C2SC(=O)NC2=O)cc(OCC)c1OCc1ccccc1 ZINC000013114322 570240842 /nfs/dbraw/zinc/24/08/42/570240842.db2.gz IPOFSGPOMAOLOJ-UYRXBGFRSA-N 0 0 395.480 4.717 50 30 GJEARN N#Cc1c(NC(=O)/C=C\c2ccc(Br)cc2)sc2c1CCCC2 ZINC000006094861 570242448 /nfs/dbraw/zinc/24/24/48/570242448.db2.gz SLFBVHAMXDLTGY-YFHOEESVSA-N 0 0 387.302 4.913 50 30 GJEARN C=CCN(C(=O)c1ccc(Cl)cc1Cl)c1nnc(-c2ccncc2)s1 ZINC000000801879 570250958 /nfs/dbraw/zinc/25/09/58/570250958.db2.gz URNHNMQHRWPBPS-UHFFFAOYSA-N 0 0 391.283 4.740 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccccc1C ZINC000002437937 570253582 /nfs/dbraw/zinc/25/35/82/570253582.db2.gz AAEOBZRZPRDLKE-UHFFFAOYSA-N 0 0 396.491 4.618 50 30 GJEARN COc1cc(C(=O)C=CNc2cccc(C(F)(F)F)c2)cc(OC)c1OC ZINC000001177318 570254377 /nfs/dbraw/zinc/25/43/77/570254377.db2.gz PKFILYUWZIEFRH-BQYQJAHWSA-N 0 0 381.350 4.540 50 30 GJEARN COc1ccc(C(C)N=Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 ZINC000043761305 570271780 /nfs/dbraw/zinc/27/17/80/570271780.db2.gz LYBRYXJISPZCMJ-LPYMAVHISA-N 0 0 383.473 4.672 50 30 GJEARN CCCCCCCC[S@](=O)C[C@@H](CO)[S@@](=O)CCCCCCCC ZINC000100952010 570279811 /nfs/dbraw/zinc/27/98/11/570279811.db2.gz POEADAGXPOJBRC-CTUHWIOQSA-N 0 0 380.660 4.566 50 30 GJEARN C#CCOc1ccc(/C=C2\ON(c3ccccc3)N=C2C)cc1Br ZINC000016161063 570318503 /nfs/dbraw/zinc/31/85/03/570318503.db2.gz CRMWBQPEHNGZKG-UYRXBGFRSA-N 0 0 383.245 4.630 50 30 GJEARN CCOc1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)ccc1OC(F)F ZINC000006242518 570348010 /nfs/dbraw/zinc/34/80/10/570348010.db2.gz YOLMTYGCHMESMN-YCRREMRBSA-N 0 0 384.382 4.769 50 30 GJEARN C=CCn1c(S[C@H](C(=O)OCC)c2ccccc2)nnc1C1CCCCC1 ZINC000007978380 570348915 /nfs/dbraw/zinc/34/89/15/570348915.db2.gz ROQQKJAHPDBNQW-SFHVURJKSA-N 0 0 385.533 4.908 50 30 GJEARN O=C(Nc1ccc(/N=C/c2cc(Br)ccc2O)cc1)c1ccco1 ZINC000023605769 570366607 /nfs/dbraw/zinc/36/66/07/570366607.db2.gz RVWVZRQTRRSLGS-RGVLZGJSSA-N 0 0 385.217 4.751 50 30 GJEARN N#CCCN(C1CCCCC1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000004323807 570367782 /nfs/dbraw/zinc/36/77/82/570367782.db2.gz QZXTVXRGQQFDDU-UHFFFAOYSA-N 0 0 395.739 4.884 50 30 GJEARN CC[C@@H]1S/C(=N/N=C/c2ccc(C)cc2C)N(Cc2ccccc2C)C1=O ZINC000004934917 570373575 /nfs/dbraw/zinc/37/35/75/570373575.db2.gz ALYYALWJRRFUQD-SOXUWCDVSA-N 0 0 379.529 4.856 50 30 GJEARN CCNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2)c1=O ZINC000004667423 570391493 /nfs/dbraw/zinc/39/14/93/570391493.db2.gz PWWHVFDBYCQGOR-RMKNXTFCSA-N 0 0 392.680 4.791 50 30 GJEARN O=C1CCCC2=Nc3nc4ccccc4n3[C@@H](c3cccc(Br)c3)C12 ZINC000004702790 570395444 /nfs/dbraw/zinc/39/54/44/570395444.db2.gz SJYRFKUOIBEKAH-IBGZPJMESA-N 0 0 394.272 4.821 50 30 GJEARN CC[C@H](C)Oc1c(Cl)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000004739400 570400649 /nfs/dbraw/zinc/40/06/49/570400649.db2.gz KCCZZFBZJUWHMP-DQAKUKQTSA-N 0 0 377.828 4.880 50 30 GJEARN COc1cc(Br)cc(/C=N/c2ccccc2N2CCCC2)c1O ZINC000005030450 570401147 /nfs/dbraw/zinc/40/11/47/570401147.db2.gz BMTJFFGPUNVOCI-UDWIEESQSA-N 0 0 375.266 4.514 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000004759914 570404009 /nfs/dbraw/zinc/40/40/09/570404009.db2.gz JZEGZNNTOQMALZ-QGZVFWFLSA-N 0 0 380.271 4.524 50 30 GJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000004813254 570407609 /nfs/dbraw/zinc/40/76/09/570407609.db2.gz IBBXVTJYZBXGRO-QFIPXVFZSA-N 0 0 399.446 4.787 50 30 GJEARN N#CCOc1ccc(C(=O)/C=C/c2cccc(OCc3cccc(C#N)c3)c2)cc1 ZINC000040139704 570409849 /nfs/dbraw/zinc/40/98/49/570409849.db2.gz VXLYBEBYBWAPQY-KPKJPENVSA-N 0 0 394.430 4.936 50 30 GJEARN Cc1cc(C(F)(F)F)nn1-c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1 ZINC000004881438 570415043 /nfs/dbraw/zinc/41/50/43/570415043.db2.gz WAKSMBHHNUBOAG-UHFFFAOYSA-N 0 0 390.262 4.814 50 30 GJEARN O=C1SC(SCc2ccccc2)=N/C1=C\c1cc2c(cc1Cl)OCO2 ZINC000004953259 570419777 /nfs/dbraw/zinc/41/97/77/570419777.db2.gz ZQQBLRUQCQKNHF-NSIKDUERSA-N 0 0 389.885 4.972 50 30 GJEARN Cc1nn(C)cc1C(=O)/C=C\c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000047380339 570423361 /nfs/dbraw/zinc/42/33/61/570423361.db2.gz LPAHREFJEFKFPD-KHPPLWFESA-N 0 0 379.847 4.530 50 30 GJEARN Clc1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1 ZINC000238937208 570427764 /nfs/dbraw/zinc/42/77/64/570427764.db2.gz UFRLNPZBGTZJEO-UHFFFAOYSA-N 0 0 382.722 4.799 50 30 GJEARN CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(Cl)cc1 ZINC000245309792 570435312 /nfs/dbraw/zinc/43/53/12/570435312.db2.gz GKPQKDCKSSZERD-ZRBLBEILSA-N 0 0 397.902 4.739 50 30 GJEARN CCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3CC[C@H]2C1 ZINC000252428615 570442347 /nfs/dbraw/zinc/44/23/47/570442347.db2.gz QMGVWMRYBLAWKH-XRDMEGFVSA-N 0 0 386.532 4.655 50 30 GJEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(O)=C(C(=O)C(F)(F)F)C[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252428389 570442407 /nfs/dbraw/zinc/44/24/07/570442407.db2.gz BWGNYJIVUBXYQL-OWALSTCISA-N 0 0 384.438 4.864 50 30 GJEARN Cc1c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C ZINC000252634122 570443788 /nfs/dbraw/zinc/44/37/88/570443788.db2.gz WKIGFFFJAUQISK-CJJZDMCRSA-N 0 0 394.559 4.615 50 30 biogenic GJEARN Cc1nn(C)cc1/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 ZINC000253503690 570445021 /nfs/dbraw/zinc/44/50/21/570445021.db2.gz ACQJQYXDUPWECK-AUIFCQRFSA-N 0 0 394.559 4.615 50 30 biogenic GJEARN COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC#N)ccc3c2=O)cc1 ZINC000001915099 570448399 /nfs/dbraw/zinc/44/83/99/570448399.db2.gz RUROFWFXEAOYQH-UHFFFAOYSA-N 0 0 391.301 4.515 50 30 GJEARN C=CCNC(=S)N=NCc1cccc(OCc2c(Cl)cccc2Cl)c1 ZINC000001969287 570451536 /nfs/dbraw/zinc/45/15/36/570451536.db2.gz SXROEIIYKJITDL-SSDVNMTOSA-N 0 0 394.327 4.968 50 30 GJEARN Oc1ccc(CN=Nc2ncnc3scc(-c4ccc(Cl)cc4)c32)c(O)c1 ZINC000006528077 570482712 /nfs/dbraw/zinc/48/27/12/570482712.db2.gz URHCUXLLYJOLFX-LIMNOBDPSA-N 0 0 396.859 4.869 50 30 GJEARN Cc1ccc(C[C@H](C#N)Sc2nnc(COc3ccccc3Cl)n2C)cc1 ZINC000006587627 570484788 /nfs/dbraw/zinc/48/47/88/570484788.db2.gz RKDHUSFYZAJXLO-MRXNPFEDSA-N 0 0 398.919 4.583 50 30 GJEARN CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1 ZINC000005406316 570587514 /nfs/dbraw/zinc/58/75/14/570587514.db2.gz XGBXKYCDQUQDTM-QGZVFWFLSA-N 0 0 384.435 4.834 50 30 GJEARN N#Cc1ccc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1 ZINC000003555965 570611500 /nfs/dbraw/zinc/61/15/00/570611500.db2.gz OUHUJZCESNWVCM-UHFFFAOYSA-N 0 0 375.811 4.800 50 30 GJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)sc1C ZINC000006812802 570616968 /nfs/dbraw/zinc/61/69/68/570616968.db2.gz REQXVCUVTMHPRL-MRXNPFEDSA-N 0 0 396.493 4.604 50 30 GJEARN CCOC(=O)c1c(NC(=O)C#Cc2ccccc2)sc2c1CCCCCCC2 ZINC000006844263 570645938 /nfs/dbraw/zinc/64/59/38/570645938.db2.gz DFKHTQVHKMFPMD-UHFFFAOYSA-N 0 0 395.524 4.964 50 30 GJEARN COc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3C)c(C#N)cc2c1 ZINC000000862111 570670330 /nfs/dbraw/zinc/67/03/30/570670330.db2.gz AOCWWALFBZXZTM-UHFFFAOYSA-N 0 0 397.887 4.808 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1-c1ccoc1C ZINC000006911122 570702660 /nfs/dbraw/zinc/70/26/60/570702660.db2.gz RDAHFFQJGADJGT-UHFFFAOYSA-N 0 0 393.512 4.886 50 30 GJEARN CCc1ccccc1N(C(C)=O)c1nc(COC(=O)C2(C#N)CCCC2)cs1 ZINC000012796483 570716150 /nfs/dbraw/zinc/71/61/50/570716150.db2.gz NJAGFQJQOOKWIU-UHFFFAOYSA-N 0 0 397.500 4.517 50 30 GJEARN CCOc1cc([C@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CCC3)ccc1O ZINC000001069522 570750355 /nfs/dbraw/zinc/75/03/55/570750355.db2.gz JVFXHPBANCXJCF-QFIPXVFZSA-N 0 0 386.451 4.904 50 30 GJEARN COc1ccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000013658917 570767858 /nfs/dbraw/zinc/76/78/58/570767858.db2.gz MIEZZZDBFDFUPP-ZVBGSRNCSA-N 0 0 387.814 4.688 50 30 GJEARN CN1C(=O)c2ccccc2C(=NNc2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000100914068 570779772 /nfs/dbraw/zinc/77/97/72/570779772.db2.gz AQNQTFLHSUNTEA-BXKMSANMSA-N 0 0 383.411 4.530 50 30 GJEARN N#CCSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1 ZINC000005890106 570800865 /nfs/dbraw/zinc/80/08/65/570800865.db2.gz LWEHXRORFADGPQ-UHFFFAOYSA-N 0 0 378.335 4.568 50 30 GJEARN Cc1cc(C)c(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)c(C)c1 ZINC000004669201 570813732 /nfs/dbraw/zinc/81/37/32/570813732.db2.gz PIZYAOAZKNPFCW-HAVVHWLPSA-N 0 0 383.517 4.569 50 30 GJEARN C=CCS[C@@]1(Br)NC(c2ccccc2)=C[C@@H](c2ccccc2)N1 ZINC000101320947 570819052 /nfs/dbraw/zinc/81/90/52/570819052.db2.gz CKKKGHIGUGHFQL-PKOBYXMFSA-N 0 0 387.346 4.887 50 30 GJEARN C=CCC(=O)N1CCC(C(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CC1 ZINC000012473079 570820427 /nfs/dbraw/zinc/82/04/27/570820427.db2.gz PCBCJEULXURVQM-UHFFFAOYSA-N 0 0 382.891 4.760 50 30 GJEARN COc1cc(OC)c(OC)cc1/C=C\C(=O)c1c(Cl)n(C)c2ccccc21 ZINC000101414699 570822328 /nfs/dbraw/zinc/82/23/28/570822328.db2.gz PEGZFFKZJWEGKG-KTKRTIGZSA-N 0 0 385.847 4.754 50 30 GJEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(Br)ccc1F ZINC000012528495 570832740 /nfs/dbraw/zinc/83/27/40/570832740.db2.gz OBKMASPRQYKVSX-UHFFFAOYSA-N 0 0 395.231 4.635 50 30 GJEARN Cc1nnc(Sc2ncc(-c3ccccc3)n2Cc2ccco2)c(C#N)c1C ZINC000012535461 570835701 /nfs/dbraw/zinc/83/57/01/570835701.db2.gz GRVOWJRSMVYZBJ-UHFFFAOYSA-N 0 0 387.468 4.621 50 30 GJEARN CCCCN(CCCC)C(=C(Cl)Cl)C(=C1SCCS1)[N+](=O)[O-] ZINC000058189463 570843838 /nfs/dbraw/zinc/84/38/38/570843838.db2.gz LWUSRDYDMBFNDV-UHFFFAOYSA-N 0 0 385.382 4.933 50 30 GJEARN C=CCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nnc1-c1ccccc1OC ZINC000012552781 570856703 /nfs/dbraw/zinc/85/67/03/570856703.db2.gz HHSHTZCHVCPRCU-CYBMUJFWSA-N 0 0 399.520 4.674 50 30 GJEARN COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1Cn1nnc2ccccc21 ZINC000033248402 570857516 /nfs/dbraw/zinc/85/75/16/570857516.db2.gz ORKDDNHAHLVDKG-RGEXLXHISA-N 0 0 395.462 4.701 50 30 GJEARN COc1ccc(-n2c(SCCCC#N)nnc2-c2ccc(Cl)cc2)cc1 ZINC000012597759 570885545 /nfs/dbraw/zinc/88/55/45/570885545.db2.gz BGJYRZXEIQNGRT-UHFFFAOYSA-N 0 0 384.892 4.992 50 30 GJEARN COc1ccc(SCCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000010219580 570892918 /nfs/dbraw/zinc/89/29/18/570892918.db2.gz GTACTNMBFCPBPK-CYBMUJFWSA-N 0 0 386.542 4.874 50 30 GJEARN COc1ccc([C@@H]2CCCCCN2[C@H](C)C(=O)Nc2sccc2C#N)cc1 ZINC000104109104 570895130 /nfs/dbraw/zinc/89/51/30/570895130.db2.gz BEVUJTQTVZTCHY-BEFAXECRSA-N 0 0 383.517 4.573 50 30 GJEARN CCCc1ccc(C#N)c(SC(C)(C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)n1 ZINC000013578789 570898917 /nfs/dbraw/zinc/89/89/17/570898917.db2.gz JDOYJYGRSMQNFQ-UHFFFAOYSA-N 0 0 398.488 4.632 50 30 GJEARN CC(=O)[C@@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C ZINC000004027539 570907494 /nfs/dbraw/zinc/90/74/94/570907494.db2.gz ZNSPUNVBZGKQFL-TZSHPLFISA-N 0 0 386.576 4.897 50 30 biogenic GJEARN C=CCNC(=S)N=NCc1c(OCc2ccccc2)ccc2ccccc21 ZINC000005009755 570945394 /nfs/dbraw/zinc/94/53/94/570945394.db2.gz SVWWHNDPSMVEPN-IWIPYMOSSA-N 0 0 375.497 4.814 50 30 GJEARN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1 ZINC000004737350 570952118 /nfs/dbraw/zinc/95/21/18/570952118.db2.gz VLSARDWFLGPYPU-VXLYETTFSA-N 0 0 386.751 4.862 50 30 GJEARN N#Cc1c(NC(=O)c2ccc(Br)s2)sc2c1CCCCC2 ZINC000004749319 570954779 /nfs/dbraw/zinc/95/47/79/570954779.db2.gz NXNJCDYFISOFLK-UHFFFAOYSA-N 0 0 381.320 4.965 50 30 GJEARN COc1cc(C=Nc2ccc(Br)c(Cl)c2)c([N+](=O)[O-])cc1OC ZINC000252460459 570959978 /nfs/dbraw/zinc/95/99/78/570959978.db2.gz FNHHTEBWUWSCLC-UHFFFAOYSA-N 0 0 399.628 4.779 50 30 GJEARN CC(N=Nc1oc(C(C)(C)C)nc1C#N)c1ccc(N2CCCCC2)c(F)c1 ZINC000252474509 570964239 /nfs/dbraw/zinc/96/42/39/570964239.db2.gz GVICVCXFOSSZTB-UHFFFAOYSA-N 0 0 383.471 4.809 50 30 GJEARN Cc1ccc(/N=C2\c3ccccc3N(CN3CCC[C@H](C)C3)C2=O)cc1Cl ZINC000004144910 570964276 /nfs/dbraw/zinc/96/42/76/570964276.db2.gz KGFMZLCDBSQSGV-NNLOLUDESA-N 0 0 381.907 4.805 50 30 GJEARN CC(=O)N[C@@H](CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(C)cc1 ZINC000011328861 570969258 /nfs/dbraw/zinc/96/92/58/570969258.db2.gz LWCBQHOFRLJZMX-DEOSSOPVSA-N 0 0 398.462 4.707 50 30 GJEARN Cc1ccc(C(=O)C=CNc2ccc(I)cc2)cc1C ZINC000044844112 570980297 /nfs/dbraw/zinc/98/02/97/570980297.db2.gz NYDFKAILDIWRQS-MDZDMXLPSA-N 0 0 377.225 4.717 50 30 GJEARN N#Cc1c(N)c(C(=O)c2ccccc2)sc1SCC(=O)c1ccc(F)cc1 ZINC000001402684 570981552 /nfs/dbraw/zinc/98/15/52/570981552.db2.gz ZWLIAXKJUUUVAS-UHFFFAOYSA-N 0 0 396.468 4.547 50 30 GJEARN C#Cc1cccc(NC(=O)N2CCCC[C@@H]2CCc2ccc(OC)c(OC)c2)c1 ZINC000058310503 570984696 /nfs/dbraw/zinc/98/46/96/570984696.db2.gz OHPZIWXVBDYVCF-OAQYLSRUSA-N 0 0 392.499 4.704 50 30 GJEARN N#Cc1ccc(CSc2nnc3c4ccccc4nc(-c4ccco4)n23)cc1 ZINC000033328873 570985320 /nfs/dbraw/zinc/98/53/20/570985320.db2.gz AMZIRCOFKIRCDU-UHFFFAOYSA-N 0 0 383.436 4.701 50 30 GJEARN C#CCOc1ccccc1/C=C1/SC(=Nc2cc(C)ccc2C)N(CC)C1=O ZINC000252588356 570997102 /nfs/dbraw/zinc/99/71/02/570997102.db2.gz ABCJWXKIABRFPH-QQAFOXPBSA-N 0 0 390.508 4.939 50 30 GJEARN CCSc1nnc(NN=Cc2ccccc2OCc2ccccc2Cl)[nH]1 ZINC000006488936 570997474 /nfs/dbraw/zinc/99/74/74/570997474.db2.gz OOBCMTIOAYCNEL-JAIQZWGSSA-N 0 0 387.896 4.595 50 30 GJEARN Cc1ccc(C)c(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)c1 ZINC000001423945 570999812 /nfs/dbraw/zinc/99/98/12/570999812.db2.gz NKSOQKMDCHAONX-UHFFFAOYSA-N 0 0 395.510 4.611 50 30 GJEARN Cc1cc(I)c(O)c(/C=N/c2ccc(F)c(Cl)c2)c1 ZINC000001433547 571005524 /nfs/dbraw/zinc/00/55/24/571005524.db2.gz KGRLYSOMNMTCAE-CNHKJKLMSA-N 0 0 389.595 4.848 50 30 GJEARN CCN(CC)C(C)=NC(=O)N[C@H](c1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000252612418 571015706 /nfs/dbraw/zinc/01/57/06/571015706.db2.gz ISQZLVFBSYDHAZ-CQSZACIVSA-N 0 0 378.731 4.876 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC ZINC000004660272 571042300 /nfs/dbraw/zinc/04/23/00/571042300.db2.gz HUIRWZZPXSILOZ-UNOMPAQXSA-N 0 0 399.443 4.636 50 30 GJEARN FC(F)Oc1ccccc1CN=Nc1nc(-c2ccncc2)nc2ccccc21 ZINC000004158703 230832624 /nfs/dbraw/zinc/83/26/24/230832624.db2.gz HXZASISEZVGBSO-DHRITJCHSA-N 0 0 391.381 4.739 50 30 GJEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 ZINC000018244474 210218961 /nfs/dbraw/zinc/21/89/61/210218961.db2.gz IEDHLXIXEGIQAX-JOCHJYFZSA-N 0 0 389.499 4.881 50 30 GJEARN COc1cc2c(cc1OC)[C@@H](c1ccc(SC)cc1)C1=C(CCCC1=O)N2 ZINC000018197213 210216107 /nfs/dbraw/zinc/21/61/07/210216107.db2.gz XHLMMQFRASCCBR-OAQYLSRUSA-N 0 0 381.497 4.990 50 30 GJEARN N#Cc1c(COC(=O)c2cc(Br)ccc2Cl)cn2ccccc12 ZINC000014858132 210128900 /nfs/dbraw/zinc/12/89/00/210128900.db2.gz OWKIWWOIHJSHDF-UHFFFAOYSA-N 0 0 389.636 4.584 50 30 GJEARN OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)NC2CCCC2)CC1 ZINC000013497607 210066045 /nfs/dbraw/zinc/06/60/45/210066045.db2.gz PTZFZFCRNZVPJO-UHFFFAOYSA-N 0 0 394.584 4.863 50 30 GJEARN CN(C(=O)COc1ccc(C#N)cc1Cl)C(c1ccccc1)c1ccccc1 ZINC000012932917 210032696 /nfs/dbraw/zinc/03/26/96/210032696.db2.gz VSIRRDKZCMMWSA-UHFFFAOYSA-N 0 0 390.870 4.838 50 30 GJEARN N#Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl ZINC000012844719 210016567 /nfs/dbraw/zinc/01/65/67/210016567.db2.gz KJNQNQKYQXKXKI-UHFFFAOYSA-N 0 0 395.189 4.685 50 30 GJEARN Cc1ccc(Cn2c(SCc3ccccc3C#N)nc3ccccc3c2=O)cc1 ZINC000005936380 209623207 /nfs/dbraw/zinc/62/32/07/209623207.db2.gz KZPXRKIPNNXSQO-UHFFFAOYSA-N 0 0 397.503 4.917 50 30 GJEARN c1sc2ncnc(N=NCc3cccc4nccnc34)c2c1-c1ccccc1 ZINC000005577344 209603542 /nfs/dbraw/zinc/60/35/42/209603542.db2.gz JUCQKWZBCNLYIU-KBKYJPHKSA-N 0 0 382.452 4.748 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccccc3F)[C@@H]1CC2 ZINC000005017847 209559669 /nfs/dbraw/zinc/55/96/69/209559669.db2.gz WEWIAKBYPVWNNM-ITUHNFCISA-N 0 0 378.447 4.651 50 30 GJEARN Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000004868145 209535938 /nfs/dbraw/zinc/53/59/38/209535938.db2.gz SEFSKCZQMOPZBM-FQEVSTJZSA-N 0 0 390.874 4.794 50 30 GJEARN CC(C)(C)[C@@H]1CCc2onc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2C1 ZINC000002803026 209386017 /nfs/dbraw/zinc/38/60/17/209386017.db2.gz ALRWEZICRUXVCF-GFCCVEGCSA-N 0 0 383.517 4.890 50 30 GJEARN CC(C)Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(F)cc1)CCCC3 ZINC000002287248 209354477 /nfs/dbraw/zinc/35/44/77/209354477.db2.gz LJDXFZOGHZBJOV-FSJBWODESA-N 0 0 383.492 4.557 50 30 GJEARN CSc1cc(-c2ccc(Cl)cc2)n(Cc2ccc(F)cc2)c(=O)c1C#N ZINC000001388940 209325303 /nfs/dbraw/zinc/32/53/03/209325303.db2.gz OENLLVRDFYEBSP-UHFFFAOYSA-N 0 0 384.863 4.950 50 30 GJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1Cl ZINC000001457721 209329058 /nfs/dbraw/zinc/32/90/58/209329058.db2.gz FHZZHPHDGIXIOR-CCMJGWDWSA-N 0 0 396.874 4.571 50 30 GJEARN N#Cc1cc(Sc2ccc(Cl)cc2)c(-n2nnc3ccccc32)cc1C#N ZINC000001443159 209327703 /nfs/dbraw/zinc/32/77/03/209327703.db2.gz XAWUXGUIFGXONY-UHFFFAOYSA-N 0 0 387.855 4.968 50 30 GJEARN Cc1c(/N=C/c2cc3cccc(C)c3nc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000001209302 209314528 /nfs/dbraw/zinc/31/45/28/209314528.db2.gz JFRDMYVZCKAOMX-ZMOGYAJESA-N 0 0 390.874 4.745 50 30 GJEARN O=C1c2ccccc2C(=O)C1=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001167075 209309067 /nfs/dbraw/zinc/30/90/67/209309067.db2.gz RGFMUXMLYNNHKJ-UHFFFAOYSA-N 0 0 385.375 4.636 50 30 GJEARN O=C1CCCC2=C1C(c1ccccc1OCc1ccccc1)C1=C(CCCC1=O)N2 ZINC000001000866 209287979 /nfs/dbraw/zinc/28/79/79/209287979.db2.gz ZOMXGAZBFUGBDU-UHFFFAOYSA-N 0 0 399.490 4.967 50 30 GJEARN CC[C@H]1CCc2c(C#N)c(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2C1 ZINC000000994657 209287619 /nfs/dbraw/zinc/28/76/19/209287619.db2.gz PTQWAUZOEMERLL-XOVSCCBYSA-N 0 0 381.457 4.695 50 30 GJEARN CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccc(C#N)cc12 ZINC000000630100 209251508 /nfs/dbraw/zinc/25/15/08/209251508.db2.gz LWPMUZCXOVNRJS-UHFFFAOYSA-N 0 0 394.430 4.886 50 30 GJEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O ZINC000012875510 209235655 /nfs/dbraw/zinc/23/56/55/209235655.db2.gz MDRSYEXWHJXPOV-LQFJMUIISA-N 0 0 390.435 4.962 50 30 biogenic GJEARN COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccco2)cc1OC ZINC000004279022 209231991 /nfs/dbraw/zinc/23/19/91/209231991.db2.gz XQSXNUNOXWVWFG-VMPITWQZSA-N 0 0 396.370 4.551 50 30 GJEARN C=C(C)COc1cccc(NC(=O)N(CCO)[C@H]2CCCc3ccccc32)c1 ZINC000079019668 209224545 /nfs/dbraw/zinc/22/45/45/209224545.db2.gz PLKQYGVGKRMXEL-QFIPXVFZSA-N 0 0 380.488 4.545 50 30 GJEARN C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)cc1 ZINC000217855163 209186030 /nfs/dbraw/zinc/18/60/30/209186030.db2.gz WGBWYZABVAWPMX-GOSISDBHSA-N 0 0 392.451 4.826 50 30 biogenic GJEARN C=CCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000004033376 203752728 /nfs/dbraw/zinc/75/27/28/203752728.db2.gz ZBSIXROJPZDMRO-AWEZNQCLSA-N 0 0 396.288 4.505 50 30 GJEARN C#CC(C)(C)NC(=O)c1sccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000001401454 203777815 /nfs/dbraw/zinc/77/78/15/203777815.db2.gz UDNGPYRJCAAHFV-UHFFFAOYSA-N 0 0 398.362 4.609 50 30 GJEARN CCCc1c(C(=O)O/N=C/c2ccc(F)cc2)cnn1-c1ccc(Cl)cc1 ZINC000001026516 203873899 /nfs/dbraw/zinc/87/38/99/203873899.db2.gz QCOAKMLLVHWNKW-WYMPLXKRSA-N 0 0 385.826 4.808 50 30 GJEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000001129713 203886454 /nfs/dbraw/zinc/88/64/54/203886454.db2.gz CUMQTBBCRKWYIO-QKKBWIMNSA-N 0 0 397.496 4.654 50 30 GJEARN Cc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccccc1Cl ZINC000003587240 204014008 /nfs/dbraw/zinc/01/40/08/204014008.db2.gz FUPOEQFPNHKRKS-LPYMAVHISA-N 0 0 382.920 4.819 50 30 GJEARN CCOc1cc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)ccc1OCC#N ZINC000003766562 204020391 /nfs/dbraw/zinc/02/03/91/204020391.db2.gz OPNILPCXBWQVLR-LFIBNONCSA-N 0 0 381.815 4.622 50 30 GJEARN CCCC/N=C1/S/C(=C/C(=O)Nc2ccc(Cl)cc2)C(=O)N1CCCC ZINC000004704089 204066710 /nfs/dbraw/zinc/06/67/10/204066710.db2.gz ZJLONSZVOKMRCP-CCFKZCBPSA-N 0 0 393.940 4.694 50 30 GJEARN Cc1ccc(NC(=O)CSc2nc(C)cc(-c3cccnc3)c2C#N)c(C)c1 ZINC000004784817 204075191 /nfs/dbraw/zinc/07/51/91/204075191.db2.gz LLAYJHAFWCEVRS-UHFFFAOYSA-N 0 0 388.496 4.671 50 30 GJEARN Cc1nn(Cc2ccccc2)c(C)c1[C@@H](C#N)N1N=C(C)C[C@H]1c1ccccc1 ZINC000004785129 204075507 /nfs/dbraw/zinc/07/55/07/204075507.db2.gz DYEYSBCOZMYYLU-XZOQPEGZSA-N 0 0 383.499 4.936 50 30 GJEARN O=C1C[C@@H](c2ccco2)CC2=Nc3nc4ccccc4n3[C@@H](c3ccccc3O)C12 ZINC000004809678 204076333 /nfs/dbraw/zinc/07/63/33/204076333.db2.gz KSWFLBREQGMZSW-PSLXWICFSA-N 0 0 397.434 4.751 50 30 GJEARN Cc1cc([C@@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc(C)c1O ZINC000004812485 204078326 /nfs/dbraw/zinc/07/83/26/204078326.db2.gz ZJWYUUBWKSMHFJ-FQEVSTJZSA-N 0 0 399.490 4.947 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1OCC ZINC000004920105 204092246 /nfs/dbraw/zinc/09/22/46/204092246.db2.gz ISGNOGPTJVFEOH-NFBKMPQASA-N 0 0 378.468 4.713 50 30 GJEARN CCC[C@H]1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccccc2)C1=O ZINC000004888229 204086434 /nfs/dbraw/zinc/08/64/34/204086434.db2.gz LXUPXRDFYSTHDO-IIGRLWHBSA-N 0 0 379.529 4.938 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccc(F)cc3)[C@H]1CC2 ZINC000004577971 204054756 /nfs/dbraw/zinc/05/47/56/204054756.db2.gz LXNDLNJERAGOBV-AHGRHQQFSA-N 0 0 378.447 4.651 50 30 GJEARN Clc1ccc(/C=N\c2ccc3c(c2)OCCOCCOCCO3)c(Cl)c1 ZINC000004588036 204056114 /nfs/dbraw/zinc/05/61/14/204056114.db2.gz SLIHRUIOBJHVLE-XKZIYDEJSA-N 0 0 396.270 4.548 50 30 GJEARN N#Cc1c(SCC(=O)N2CCCCC2)nc(-c2cccs2)c2c1CCCC2 ZINC000004598961 204057288 /nfs/dbraw/zinc/05/72/88/204057288.db2.gz AMOUBJOGZBCMBF-UHFFFAOYSA-N 0 0 397.569 4.665 50 30 GJEARN Cc1ccccc1[C@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000004649080 204059214 /nfs/dbraw/zinc/05/92/14/204059214.db2.gz SUSKJCRNMFYDFA-QFIPXVFZSA-N 0 0 390.458 4.741 50 30 GJEARN C=CCOc1c(Br)cc(C=NNc2ccccc2)cc1OCC ZINC000004647065 204059751 /nfs/dbraw/zinc/05/97/51/204059751.db2.gz JYISZKLXFGIZSZ-DEDYPNTBSA-N 0 0 375.266 4.859 50 30 GJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(SC)cc2)C1=O ZINC000005093008 204111055 /nfs/dbraw/zinc/11/10/55/204111055.db2.gz BUIURRTXHXQZTL-LGMDPLHJSA-N 0 0 397.521 4.952 50 30 GJEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@H](c1ccccn1)N2 ZINC000005106917 204112694 /nfs/dbraw/zinc/11/26/94/204112694.db2.gz QZHYHFOAWSIQHI-DEOSSOPVSA-N 0 0 395.462 4.898 50 30 GJEARN CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1cccn1C ZINC000005175614 204116048 /nfs/dbraw/zinc/11/60/48/204116048.db2.gz HCBXZHFVYJRAKK-JOCHJYFZSA-N 0 0 377.488 4.578 50 30 GJEARN Brc1cc(C=NNc2cccc3cccnc32)oc1Br ZINC000005008853 204102757 /nfs/dbraw/zinc/10/27/57/204102757.db2.gz KISRDYOQLDDCKA-QGMBQPNBSA-N 0 0 395.054 4.799 50 30 GJEARN CCC[C@H]1S/C(=N\N=C\c2ccc(C)cc2)N(Cc2ccccc2C)C1=O ZINC000005738716 204148580 /nfs/dbraw/zinc/14/85/80/204148580.db2.gz DAWCLQKZZAROHS-IIGRLWHBSA-N 0 0 379.529 4.938 50 30 GJEARN Cc1ccc(/N=C2/S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2C)cc1 ZINC000005793985 204151246 /nfs/dbraw/zinc/15/12/46/204151246.db2.gz PYIGTULEGMQJRG-PBOSUUDUSA-N 0 0 386.860 4.611 50 30 GJEARN O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N=C(Nc1nc3ccccc3o1)N2 ZINC000005906232 204157517 /nfs/dbraw/zinc/15/75/17/204157517.db2.gz OHLFDIUEZWOLJQ-IBGZPJMESA-N 0 0 392.846 4.601 50 30 GJEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000006001601 204160957 /nfs/dbraw/zinc/16/09/57/204160957.db2.gz IBRRUBUROYBUPV-QGZVFWFLSA-N 0 0 395.528 4.570 50 30 GJEARN CCN(c1ccc2oc3ccccc3c2c1)S(=O)(=O)c1ccccc1C#N ZINC000006083107 204164090 /nfs/dbraw/zinc/16/40/90/204164090.db2.gz QEDCURDXWWYDJB-UHFFFAOYSA-N 0 0 376.437 4.673 50 30 GJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1ccccc1OC ZINC000005455155 204133200 /nfs/dbraw/zinc/13/32/00/204133200.db2.gz RKLUEEIXGFCBNN-AFUMVMLFSA-N 0 0 383.455 4.685 50 30 GJEARN CCOc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1 ZINC000006820265 204212710 /nfs/dbraw/zinc/21/27/10/204212710.db2.gz PNLMIGUTVCVJJF-YJBOKZPZSA-N 0 0 395.886 4.743 50 30 GJEARN S=C1N=NC(c2cccc(Br)c2)N1N=Cc1ccc(Cl)cc1 ZINC000006191562 204170524 /nfs/dbraw/zinc/17/05/24/204170524.db2.gz GYWAYECSTAPADX-GIJQJNRQSA-N 0 0 393.697 4.532 50 30 GJEARN Cc1cccc(-c2nc3n(n2)[C@@H](c2ccccc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000006732539 204197073 /nfs/dbraw/zinc/19/70/73/204197073.db2.gz SUYMUZIEQGTNHN-NRFANRHFSA-N 0 0 384.483 4.912 50 30 GJEARN Cn1c(SCc2ccc(C#N)cc2)nc2scc(-c3ccccc3)c2c1=O ZINC000007778373 204249761 /nfs/dbraw/zinc/24/97/61/204249761.db2.gz VHXZHDQTUSZOAR-UHFFFAOYSA-N 0 0 389.505 4.826 50 30 GJEARN CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000008187494 204265145 /nfs/dbraw/zinc/26/51/45/204265145.db2.gz VRARSZQUDYGVSR-UHFFFAOYSA-N 0 0 379.851 4.667 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1ccc(C)cc1 ZINC000002443233 209171342 /nfs/dbraw/zinc/17/13/42/209171342.db2.gz HLEKFFQHWSBSJW-UHFFFAOYSA-N 0 0 392.528 4.733 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000001829231 209168775 /nfs/dbraw/zinc/16/87/75/209168775.db2.gz LWEBOOIXBFZBLE-AQTBWJFISA-N 0 0 383.494 4.666 50 30 GJEARN C=CCN(C(=O)Cc1ccc(OC)cc1)c1nnc(-c2ccc(Cl)cc2)s1 ZINC000001148082 209168373 /nfs/dbraw/zinc/16/83/73/209168373.db2.gz KSFGLKDJCFCXNL-UHFFFAOYSA-N 0 0 399.903 4.629 50 30 GJEARN C=CCSc1nnc(NC(=O)c2ccc(OCC(C)C)c(OCC)c2)s1 ZINC000008314064 209162064 /nfs/dbraw/zinc/16/20/64/209162064.db2.gz VUNGRPZASFVOMU-UHFFFAOYSA-N 0 0 393.534 4.502 50 30 GJEARN COc1ccc(CCNc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1OC ZINC000016741587 204599260 /nfs/dbraw/zinc/59/92/60/204599260.db2.gz WAFPSNMQUVHMAE-UHFFFAOYSA-N 0 0 383.835 4.538 50 30 GJEARN Cc1cc(C)c(NC(=O)CNc2cc(C)c(C#N)c3nc4ccccc4n32)c(C)c1 ZINC000024755809 204823781 /nfs/dbraw/zinc/82/37/81/204823781.db2.gz NRYJYWAXKYZTOX-UHFFFAOYSA-N 0 0 397.482 4.643 50 30 GJEARN O=C(c1ccccc1)C1=CN(c2ccc(F)c(F)c2)c2ccccc2S1(=O)=O ZINC000032984128 204936206 /nfs/dbraw/zinc/93/62/06/204936206.db2.gz ASYCAFDFMZSDET-UHFFFAOYSA-N 0 0 397.402 4.615 50 30 GJEARN CC(C)(C)C(=O)[C@H]1[C@H](c2cccc(F)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000035366037 204986125 /nfs/dbraw/zinc/98/61/25/204986125.db2.gz DGLSJBXQRIXFKY-BDTNDASRSA-N 0 0 399.469 4.968 50 30 GJEARN C=CCSc1nc(-n2nc(C)cc2C)nc2sc3c(c21)CC(C)(C)OC3 ZINC000005575143 209142911 /nfs/dbraw/zinc/14/29/11/209142911.db2.gz LPWQWYWBGHVZJS-UHFFFAOYSA-N 0 0 386.546 4.623 50 30 GJEARN C=CCn1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000006947851 209142269 /nfs/dbraw/zinc/14/22/69/209142269.db2.gz ZYVQIEILZFGYIH-UNOMPAQXSA-N 0 0 391.858 4.574 50 30 GJEARN COc1cc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc(OC)c1OC ZINC000100004075 205604752 /nfs/dbraw/zinc/60/47/52/205604752.db2.gz PQLKQTKHIULBBE-BUVRLJJBSA-N 0 0 390.439 4.715 50 30 GJEARN COc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cn3ccccc3c2C#N)cc1 ZINC000023074820 205971023 /nfs/dbraw/zinc/97/10/23/205971023.db2.gz SEPAPJTWYODOQL-UHFFFAOYSA-N 0 0 399.406 4.974 50 30 GJEARN C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000039379210 206194415 /nfs/dbraw/zinc/19/44/15/206194415.db2.gz HHUZEGXVVUZZPD-ZWQQDAMOSA-N 0 0 388.467 4.849 50 30 GJEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000002692990 211515962 /nfs/dbraw/zinc/51/59/62/211515962.db2.gz WBZLJINITZJZOP-UHFFFAOYSA-N 0 0 396.483 4.801 50 30 GJEARN COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C\C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000100707968 211388167 /nfs/dbraw/zinc/38/81/67/211388167.db2.gz DVMRNCHNWCMWFX-MHDUUTITSA-N 0 0 378.447 4.651 50 30 GJEARN COc1cccc(-c2nn(-c3ccccc3)cc2-c2nc3cc(C#N)ccc3[nH]2)c1 ZINC000072477980 211123862 /nfs/dbraw/zinc/12/38/62/211123862.db2.gz KQOZHCDBCJLZRB-UHFFFAOYSA-N 0 0 391.434 4.963 50 30 GJEARN COc1ccc(O[C@H](C)C(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)cc1 ZINC000071831419 211064057 /nfs/dbraw/zinc/06/40/57/211064057.db2.gz JHPNVKRHLXMOHQ-MRXNPFEDSA-N 0 0 388.423 4.765 50 30 GJEARN CC(=O)Nc1cccc(/N=C2\NN=C(C34CC5CC(CC(C5)C3)C4)CS2)c1 ZINC000026144279 210491497 /nfs/dbraw/zinc/49/14/97/210491497.db2.gz SGCLCKKBAXUKBN-UHFFFAOYSA-N 0 0 382.533 4.541 50 30 GJEARN COc1ccc2cc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1 ZINC000006581243 533324003 /nfs/dbraw/zinc/32/40/03/533324003.db2.gz HKQJCTGGMPXQJW-UXBLZVDNSA-N 0 0 378.424 4.770 50 30 GJEARN C[C@H](CC#N)Sc1ccccc1NC(=O)c1ccc(OCC(F)(F)F)nc1 ZINC000066800465 533619126 /nfs/dbraw/zinc/61/91/26/533619126.db2.gz GNZOBISJQBMKQD-GFCCVEGCSA-N 0 0 395.406 4.669 50 30 GJEARN N#Cc1ccc(OCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)cc1 ZINC000008291237 136195557 /nfs/dbraw/zinc/19/55/57/136195557.db2.gz XYOLBTNUXQPWAA-OAQYLSRUSA-N 0 0 386.476 4.817 50 30 GJEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1 ZINC000046076199 518329295 /nfs/dbraw/zinc/32/92/95/518329295.db2.gz WMSYXBZECCPRAI-LJQANCHMSA-N 0 0 389.476 4.910 50 30 GJEARN CC(=O)c1ccc(NC(=O)C=Cc2cn(CCC#N)nc2-c2ccc(C)cc2)cc1 ZINC000002628671 518355359 /nfs/dbraw/zinc/35/53/59/518355359.db2.gz JAXQIDLVGAGVQR-JLHYYAGUSA-N 0 0 398.466 4.627 50 30 GJEARN C/C(=N\OC(=O)c1ccccc1)c1csc(COc2ccc(Cl)cc2)n1 ZINC000013469593 518470041 /nfs/dbraw/zinc/47/00/41/518470041.db2.gz HXSBYRWQSMGNBI-LPYMAVHISA-N 0 0 386.860 4.957 50 30 GJEARN C/C(=N\OCc1ccc(C(=O)N2CCCCC2)o1)c1cccc(C(F)(F)F)c1 ZINC000012367235 518471969 /nfs/dbraw/zinc/47/19/69/518471969.db2.gz WZFLJMXJTSMFQE-ZVHZXABRSA-N 0 0 394.393 4.865 50 30 GJEARN C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)CCCCC4)c1ccccc1 ZINC000013800239 518472287 /nfs/dbraw/zinc/47/22/87/518472287.db2.gz PYNOHBTWPLEGPQ-AFUMVMLFSA-N 0 0 391.500 4.549 50 30 GJEARN C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(OC)c(OC)c2)c1 ZINC000000869312 518646328 /nfs/dbraw/zinc/64/63/28/518646328.db2.gz RZAAUTXFJGOQGO-UHFFFAOYSA-N 0 0 382.504 4.514 50 30 GJEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O ZINC000009531318 518795203 /nfs/dbraw/zinc/79/52/03/518795203.db2.gz FRQDIJTWWBPVCF-ZDLGFXPLSA-N 0 0 386.831 4.677 50 30 GJEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1c(Cl)cccc1Cl ZINC000006756446 518798949 /nfs/dbraw/zinc/79/89/49/518798949.db2.gz ZUNNUIXHYIKUIT-UHFFFAOYSA-N 0 0 388.254 4.872 50 30 GJEARN C=CCN(Cn1nc(C)n(Cc2ccccc2)c1=S)[C@@H]1CCc2ccccc21 ZINC000032916164 518800554 /nfs/dbraw/zinc/80/05/54/518800554.db2.gz BHDZGJFXEZUOOM-JOCHJYFZSA-N 0 0 390.556 4.904 50 30 GJEARN C=CCN1CCN(c2nc(C3CCCCC3)nc3sc4c(c32)CCCC4)CC1 ZINC000035892698 518868521 /nfs/dbraw/zinc/86/85/21/518868521.db2.gz BSVUOMXPNJGYBD-UHFFFAOYSA-N 0 0 396.604 4.926 50 30 GJEARN C=CCNC(=O)CCc1c(C)nn(-c2ccccc2C)c1Oc1cccc(F)c1 ZINC000037546777 518886374 /nfs/dbraw/zinc/88/63/74/518886374.db2.gz LSVBHXAYQFESQP-UHFFFAOYSA-N 0 0 393.462 4.655 50 30 GJEARN C=CCOc1cccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)c1 ZINC000004371441 519050781 /nfs/dbraw/zinc/05/07/81/519050781.db2.gz HQSWJOOJARGCEG-XDJHFCHBSA-N 0 0 381.522 4.695 50 30 GJEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2-c1ccc(Cl)cc1 ZINC000065331268 519072100 /nfs/dbraw/zinc/07/21/00/519072100.db2.gz WBXZZHABRPNOLO-KRWDZBQOSA-N 0 0 379.847 4.565 50 30 GJEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000005477655 519185750 /nfs/dbraw/zinc/18/57/50/519185750.db2.gz ADRJEJPOBPJNMX-UHFFFAOYSA-N 0 0 396.472 4.552 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(C)cc1 ZINC000005500505 519215648 /nfs/dbraw/zinc/21/56/48/519215648.db2.gz YNKPRBLLNGCUJM-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccc(F)cc1 ZINC000002346666 519225184 /nfs/dbraw/zinc/22/51/84/519225184.db2.gz QDXPDHONIUXLRB-UHFFFAOYSA-N 0 0 396.491 4.563 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccc(O)cc1 ZINC000019852295 519231400 /nfs/dbraw/zinc/23/14/00/519231400.db2.gz XYUUMHUPSHHIAF-UHFFFAOYSA-N 0 0 391.905 4.527 50 30 GJEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccccc3[N+](=O)[O-])c12 ZINC000005048502 519267003 /nfs/dbraw/zinc/26/70/03/519267003.db2.gz VHURDYUPXQFCRI-OUKQBFOZSA-N 0 0 386.411 4.588 50 30 GJEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ncc(Cl)cc1Cl ZINC000005618843 519267433 /nfs/dbraw/zinc/26/74/33/519267433.db2.gz CJYMJKUQTNMQGF-UHFFFAOYSA-N 0 0 393.299 4.655 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000017945716 519640456 /nfs/dbraw/zinc/64/04/56/519640456.db2.gz QTMXCZCRGVTYQT-WNSKOXEYSA-N 0 0 388.423 4.793 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000017945713 519640880 /nfs/dbraw/zinc/64/08/80/519640880.db2.gz QTMXCZCRGVTYQT-IQMFZBJNSA-N 0 0 388.423 4.793 50 30 GJEARN CC(=O)Oc1ccc(Br)cc1/C=C1\Sc2ccccc2C1=O ZINC000012561931 519758816 /nfs/dbraw/zinc/75/88/16/519758816.db2.gz VIWROVXLPCWBJE-SXGWCWSVSA-N 0 0 375.243 4.704 50 30 GJEARN CCCCCCCC(=O)N(CC(=O)N(CCCC)Cc1cccn1C)C1CC1 ZINC000102991106 519960786 /nfs/dbraw/zinc/96/07/86/519960786.db2.gz YWGJGTHOEVVSQK-UHFFFAOYSA-N 0 0 389.584 4.505 50 30 GJEARN CCCCCCCNC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 ZINC000102838352 520054045 /nfs/dbraw/zinc/05/40/45/520054045.db2.gz YGXQWVGEKOJOTQ-IBGZPJMESA-N 0 0 398.526 4.586 50 30 GJEARN CCCCCCCOc1ccc(COC(=O)c2cccc(C(=O)OC)n2)cc1 ZINC000097997886 520064650 /nfs/dbraw/zinc/06/46/50/520064650.db2.gz XPGZICFMPYBVFD-UHFFFAOYSA-N 0 0 385.460 4.574 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000102605955 520076798 /nfs/dbraw/zinc/07/67/98/520076798.db2.gz AXJYWPQPJMTSOS-JBCNATCCSA-N 0 0 377.484 4.997 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1 ZINC000020068921 520499437 /nfs/dbraw/zinc/49/94/37/520499437.db2.gz IWJLAKGCKMIQHG-XXBNENTESA-N 0 0 387.479 4.611 50 30 GJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cccs2)C1=O ZINC000005093075 520536816 /nfs/dbraw/zinc/53/68/16/520536816.db2.gz HROONLUVFVPGKA-UVTDQMKNSA-N 0 0 391.901 4.945 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102573714 520555743 /nfs/dbraw/zinc/55/57/43/520555743.db2.gz ARSVNSFGDMALSN-WOOAAIBNSA-N 0 0 383.875 4.870 50 30 GJEARN CCOc1c(Br)cc(/C=C2/COc3ccccc3C2=O)cc1OC ZINC000096767412 520588669 /nfs/dbraw/zinc/58/86/69/520588669.db2.gz PJSJTIKOWZQFJC-JYRVWZFOSA-N 0 0 389.245 4.515 50 30 GJEARN CCOc1ccc(/C=C2\CN(CC)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1 ZINC000020470058 520850083 /nfs/dbraw/zinc/85/00/83/520850083.db2.gz HPADWTBMLJTJPT-YHARCJFQSA-N 0 0 391.511 4.856 50 30 GJEARN CCN(CC)c1ccc(/N=C2\c3cc(C)c(Br)cc3NC2=O)cc1 ZINC000013477623 520885067 /nfs/dbraw/zinc/88/50/67/520885067.db2.gz YSUFVBLWUSCTJX-UHFFFAOYSA-N 0 0 386.293 4.677 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1cccc(Cl)c1 ZINC000033730340 521090986 /nfs/dbraw/zinc/09/09/86/521090986.db2.gz XXSKPTLOVGFCKT-CTNGQTDRSA-N 0 0 384.859 4.668 50 30 GJEARN CCOC(=O)c1c(C)oc2c1C(=CNc1ncccc1C)C(=O)c1ccccc1-2 ZINC000100752543 521401941 /nfs/dbraw/zinc/40/19/41/521401941.db2.gz DASZLDJKUVRYRL-ATVHPVEESA-N 0 0 388.423 4.784 50 30 GJEARN CCC(CC)N1C/C(=C\c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1 ZINC000096316129 521564995 /nfs/dbraw/zinc/56/49/95/521564995.db2.gz MYXABJKGMCJTEV-AYKLPDECSA-N 0 0 377.484 4.638 50 30 GJEARN CCc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccccc1F ZINC000003061197 521908306 /nfs/dbraw/zinc/90/83/06/521908306.db2.gz FEHVGXSCPQREFN-OEAKJJBVSA-N 0 0 380.492 4.558 50 30 GJEARN COc1cc(Br)c(/C=C2/CSc3ccc(F)cc3C2=O)cc1O ZINC000096765598 522017923 /nfs/dbraw/zinc/01/79/23/522017923.db2.gz XTRZDLFMTYKAHG-WMZJFQQLSA-N 0 0 395.249 4.674 50 30 GJEARN COc1ccc(-c2nnc(SC[C@H](C#N)CCC#N)n2C2CCCCC2)cc1 ZINC000007193557 523261530 /nfs/dbraw/zinc/26/15/30/523261530.db2.gz KAOGTLRCBPEIAO-INIZCTEOSA-N 0 0 395.532 4.995 50 30 GJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc1 ZINC000217852610 523423012 /nfs/dbraw/zinc/42/30/12/523423012.db2.gz IXYVDKZONVTMLT-MXDDHBLUSA-N 0 0 378.424 4.750 50 30 biogenic GJEARN COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1[N+](=O)[O-] ZINC000018137719 523427980 /nfs/dbraw/zinc/42/79/80/523427980.db2.gz ZPEWVCLBLXZORI-RTPYTOBHSA-N 0 0 397.456 4.616 50 30 GJEARN COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 ZINC000005059748 523540973 /nfs/dbraw/zinc/54/09/73/523540973.db2.gz GTOBVTXWKODOJU-SDNWHVSQSA-N 0 0 381.435 4.839 50 30 GJEARN CCc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)cc1 ZINC000003051619 523992940 /nfs/dbraw/zinc/99/29/40/523992940.db2.gz BAMUYBCMGOZEIZ-OEAKJJBVSA-N 0 0 380.492 4.558 50 30 GJEARN CCc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(C)cc2)cc1 ZINC000003048641 523993207 /nfs/dbraw/zinc/99/32/07/523993207.db2.gz CZCGWRVIJZTYEP-HZHRSRAPSA-N 0 0 376.529 4.728 50 30 GJEARN COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019536386 524171610 /nfs/dbraw/zinc/17/16/10/524171610.db2.gz KOWOYQZBGWLJKI-QFIPXVFZSA-N 0 0 395.499 4.539 50 30 GJEARN COc1ccc(NC=CC(=O)c2c(Cl)c(Cl)cc3c2OCCO3)cc1 ZINC000100364548 524379516 /nfs/dbraw/zinc/37/95/16/524379516.db2.gz NLMRXKYPAQRSPJ-VOTSOKGWSA-N 0 0 380.227 4.582 50 30 GJEARN COc1ccc(OC)c(/C=C2/CCC/C(=C/c3cc(OC)ccc3OC)C2=O)c1 ZINC000033603383 524800300 /nfs/dbraw/zinc/80/03/00/524800300.db2.gz JCWLEVUCPKGMBT-MCOFMCJXSA-N 0 0 394.467 4.941 50 30 GJEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000002625067 524898243 /nfs/dbraw/zinc/89/82/43/524898243.db2.gz ZPHWPTOHHNDCJQ-UHFFFAOYSA-N 0 0 384.892 4.564 50 30 GJEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019798110 525385330 /nfs/dbraw/zinc/38/53/30/525385330.db2.gz UEUUZNDZEDIXGC-QFIPXVFZSA-N 0 0 395.499 4.539 50 30 GJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c1 ZINC000013776521 525768693 /nfs/dbraw/zinc/76/86/93/525768693.db2.gz ZXPXSSYUXSBMJT-MTJSOVHGSA-N 0 0 390.366 4.670 50 30 GJEARN Cc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)s1 ZINC000001220055 525789878 /nfs/dbraw/zinc/78/98/78/525789878.db2.gz KNKQOWFWCLCCPC-JOCHJYFZSA-N 0 0 393.508 4.768 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016973396 526028308 /nfs/dbraw/zinc/02/83/08/526028308.db2.gz RSKIFMNYPLQCSM-OAQYLSRUSA-N 0 0 387.410 4.917 50 30 GJEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2cccc(Cl)c2)o1 ZINC000036611089 526226949 /nfs/dbraw/zinc/22/69/49/526226949.db2.gz IBOWBRXTKGXSAL-DNTJNYDQSA-N 0 0 398.822 4.645 50 30 GJEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccccc2Cl)o1 ZINC000002790820 526227422 /nfs/dbraw/zinc/22/74/22/526227422.db2.gz NJNVYPAYTROFHI-DNTJNYDQSA-N 0 0 398.822 4.645 50 30 GJEARN Oc1ccccc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000004478004 526370232 /nfs/dbraw/zinc/37/02/32/526370232.db2.gz BSYBBNJIDIHKLT-HZHRSRAPSA-N 0 0 397.442 4.510 50 30 GJEARN Fc1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000004478006 526381801 /nfs/dbraw/zinc/38/18/01/526381801.db2.gz ACWDIQLMLPUFAP-BUVRLJJBSA-N 0 0 399.433 4.944 50 30 GJEARN Cc1noc2c1[C@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2 ZINC000033321174 526676387 /nfs/dbraw/zinc/67/63/87/526676387.db2.gz LAMQBLZVZMYRJT-SZNDQCEHSA-N 0 0 390.414 4.786 50 30 GJEARN O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2)C1=C(O)C=Cc1ccccc1 ZINC000102882357 526956719 /nfs/dbraw/zinc/95/67/19/526956719.db2.gz CBOKZQFFLNPCNE-QMIZFSBKSA-N 0 0 381.431 4.869 50 30 GJEARN O=C(CSC1=CC(=O)C[C@H](c2ccccc2)S1)c1cccc([N+](=O)[O-])c1 ZINC000001038280 527010593 /nfs/dbraw/zinc/01/05/93/527010593.db2.gz YSYMVPGLOFJCCV-GOSISDBHSA-N 0 0 385.466 4.799 50 30 GJEARN Cn1ccnc1Sc1ccc(/C=C2/CCc3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000033616155 527449404 /nfs/dbraw/zinc/44/94/04/527449404.db2.gz BHTHUZDCQYCEHJ-VBKFSLOCSA-N 0 0 391.452 4.692 50 30 GJEARN O=C(C=Cc1ccc(Cl)cc1)Nc1nc2nccc(-c3ccccc3)n2n1 ZINC000017179849 527504115 /nfs/dbraw/zinc/50/41/15/527504115.db2.gz GTDUQNDBUJTZKB-DHZHZOJOSA-N 0 0 375.819 4.746 50 30 GJEARN O=C(/C=C\c1cc(Br)cs1)c1ccc(N2CCCC2=O)cc1 ZINC000096893593 527653860 /nfs/dbraw/zinc/65/38/60/527653860.db2.gz VWPJUSKXIFJHHG-FPLPWBNLSA-N 0 0 376.275 4.534 50 30 GJEARN Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118915884 527689002 /nfs/dbraw/zinc/68/90/02/527689002.db2.gz IEHDXOQKCITCEQ-FMWOYORASA-N 0 0 396.575 4.695 50 30 GJEARN CCCCCOc1ccccc1/C=C1/C(=O)ON=C1c1cccc([N+](=O)[O-])c1 ZINC000252494618 528238188 /nfs/dbraw/zinc/23/81/88/528238188.db2.gz OABAZMGTSGKRDW-NBVRZTHBSA-N 0 0 380.400 4.508 50 30 GJEARN CCOc1ccc(CSCCNC(=S)Nc2ccc(OC)cc2)cc1 ZINC000013686490 528467333 /nfs/dbraw/zinc/46/73/33/528467333.db2.gz LMDLYWVZOYMTET-UHFFFAOYSA-N 0 0 376.547 4.725 50 30 GJEARN Cc1ccc(C)c(NC(=NC(=O)c2ccc(Cl)cc2)NCc2ccccn2)c1 ZINC000046125692 570209886 /nfs/dbraw/zinc/20/98/86/570209886.db2.gz PEONIYVDHNPBPZ-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Cl)c2C)cc1 ZINC000046125652 570210022 /nfs/dbraw/zinc/21/00/22/570210022.db2.gz KBOFYJCMZWPUHD-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN Cc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Cl)c2C)cc1C ZINC000046129911 570211339 /nfs/dbraw/zinc/21/13/39/570211339.db2.gz GUFFQADBDXXMDD-GOSISDBHSA-N 0 0 399.922 4.642 50 30 GJEARN CCOc1cc(C(=O)O/N=C(\C)c2cccs2)cc(OCC)c1OCC ZINC000000668419 570215402 /nfs/dbraw/zinc/21/54/02/570215402.db2.gz MZVRPCKLJGAHFE-DEDYPNTBSA-N 0 0 377.462 4.525 50 30 GJEARN C=CCn1c(S[C@@H](C)c2nnc(C)o2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000048187490 570220706 /nfs/dbraw/zinc/22/07/06/570220706.db2.gz QBLGRLSZBIPHCU-ZDUSSCGKSA-N 0 0 383.521 4.973 50 30 GJEARN O=C1c2ccccc2C(=O)C1=Cc1cccn1-c1ccc(Br)cc1 ZINC000000977301 570232919 /nfs/dbraw/zinc/23/29/19/570232919.db2.gz KDECATNOICHYBA-UHFFFAOYSA-N 0 0 378.225 4.702 50 30 GJEARN C=CCCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cccc(C)c3)c2)C1 ZINC000011817076 570234286 /nfs/dbraw/zinc/23/42/86/570234286.db2.gz PHRKGHVGPYXFGW-NRFANRHFSA-N 0 0 376.500 4.805 50 30 GJEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccs1 ZINC000000720468 570250447 /nfs/dbraw/zinc/25/04/47/570250447.db2.gz YRQAIEREPKGMEJ-UHFFFAOYSA-N 0 0 398.557 4.849 50 30 GJEARN C=CCN1C(=O)S/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C1=O ZINC000000981713 570250873 /nfs/dbraw/zinc/25/08/73/570250873.db2.gz VCXMCICUKAZVKJ-RVDMUPIBSA-N 0 0 378.375 4.718 50 30 GJEARN COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCc1cccc2ccccc21 ZINC000001182407 570255871 /nfs/dbraw/zinc/25/58/71/570255871.db2.gz SNALQEJLQUPINY-OPEKNORGSA-N 0 0 392.846 4.555 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000001193304 570257009 /nfs/dbraw/zinc/25/70/09/570257009.db2.gz KLWGSWJBENAPAX-JOCHJYFZSA-N 0 0 378.447 4.989 50 30 GJEARN COc1ccc(-c2csc(NC(=O)CN(C)Cc3ccc(F)cc3)n2)cc1 ZINC000049563406 570270194 /nfs/dbraw/zinc/27/01/94/570270194.db2.gz SCERVXFVJOEGLO-UHFFFAOYSA-N 0 0 385.464 4.678 50 30 GJEARN C=CCn1c(SCc2cnc(Cl)s2)nnc1-c1ccccc1OC ZINC000150949177 570288000 /nfs/dbraw/zinc/28/80/00/570288000.db2.gz KKCCAJFNFMCSNT-UHFFFAOYSA-N 0 0 378.910 4.542 50 30 GJEARN CCN(C(=O)c1c(C)oc(-n2cccc2)c1C#N)c1nc2ccccc2s1 ZINC000014633717 570320184 /nfs/dbraw/zinc/32/01/84/570320184.db2.gz SZAHTFBXQQKIPM-UHFFFAOYSA-N 0 0 376.441 4.527 50 30 GJEARN C=C(C)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1 ZINC000000808039 570349764 /nfs/dbraw/zinc/34/97/64/570349764.db2.gz CYULLFRAVQRMSA-QGZVFWFLSA-N 0 0 375.472 4.532 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1sc2ccccc2c1C ZINC000004302590 570366650 /nfs/dbraw/zinc/36/66/50/570366650.db2.gz ACYWYSCCITYYJH-HXUWFJFHSA-N 0 0 395.524 4.987 50 30 GJEARN Cc1cccc(NC(=NC(=S)Nc2ccccc2)Nc2nc(C)cc(C)n2)c1 ZINC000004561595 570384717 /nfs/dbraw/zinc/38/47/17/570384717.db2.gz SVQNZGUFAWYAOA-UHFFFAOYSA-N 0 0 390.516 4.679 50 30 GJEARN CCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N\c1ccc(C)c(C)c1 ZINC000004664385 570390850 /nfs/dbraw/zinc/39/08/50/570390850.db2.gz YTNYUKLNDJFQBU-NVTWWLNUSA-N 0 0 391.496 4.830 50 30 GJEARN O=C1C=C(Nc2nc(SCc3ccccc3)n[nH]2)C[C@H](c2ccccc2)C1 ZINC000004737038 570399947 /nfs/dbraw/zinc/39/99/47/570399947.db2.gz FSVPXRZVBIUGQL-KRWDZBQOSA-N 0 0 376.485 4.540 50 30 GJEARN N#CC(=NNc1ccc(Cl)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000005023280 570400181 /nfs/dbraw/zinc/40/01/81/570400181.db2.gz IEPILLJSSONROZ-PXLXIMEGSA-N 0 0 383.820 4.711 50 30 GJEARN CC(C)(C)NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000006363807 570401448 /nfs/dbraw/zinc/40/14/48/570401448.db2.gz WNDFGDOXJZIRTE-UHFFFAOYSA-N 0 0 399.463 4.707 50 30 GJEARN Cc1cccc(C(=N)NOC(=O)c2cc(-c3ccccc3)nc3ccccc32)c1 ZINC000004845092 570411774 /nfs/dbraw/zinc/41/17/74/570411774.db2.gz KZFBAGCRYAFBQG-UHFFFAOYSA-N 0 0 381.435 4.688 50 30 GJEARN CC(N=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)c1cccs1 ZINC000005127707 570422133 /nfs/dbraw/zinc/42/21/33/570422133.db2.gz KGLLNKMHGFIJEB-MYYYXRDXSA-N 0 0 393.520 4.503 50 30 GJEARN COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccccc1F ZINC000005008688 570423460 /nfs/dbraw/zinc/42/34/60/570423460.db2.gz CIPREOLHTBZXJC-GLKBCMMNSA-N 0 0 378.447 4.651 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccccc3F)[C@@H]1CC2 ZINC000005017846 570424255 /nfs/dbraw/zinc/42/42/55/570424255.db2.gz WEWIAKBYPVWNNM-DAWVIKPMSA-N 0 0 378.447 4.651 50 30 GJEARN O=C1/C(=C/c2ccccc2)S/C(=N/N=C/c2ccccc2)N1c1ccc(O)cc1 ZINC000005023695 570424648 /nfs/dbraw/zinc/42/46/48/570424648.db2.gz GRQMLRODXXCTDZ-WLIBWIEMSA-N 0 0 399.475 4.903 50 30 GJEARN C=CCN(C(=O)c1cc(OC)cc(OC)c1)c1nc(-c2ccccc2)cs1 ZINC000006453611 570426240 /nfs/dbraw/zinc/42/62/40/570426240.db2.gz VQDVXRISHFCDHN-UHFFFAOYSA-N 0 0 380.469 4.660 50 30 GJEARN FC(F)(F)c1ccccc1C=NN1CCN(Cc2ccccc2Cl)CC1 ZINC000244795647 570433605 /nfs/dbraw/zinc/43/36/05/570433605.db2.gz RKVOPXLPFFUWDS-UHFFFAOYSA-N 0 0 381.829 4.511 50 30 GJEARN CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3C)NC2=O)cc1OC ZINC000001840079 570436771 /nfs/dbraw/zinc/43/67/71/570436771.db2.gz YJAXTXZDKYKQAO-XDHOZWIPSA-N 0 0 382.485 4.602 50 30 GJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccs2)sc1C ZINC000005490371 570442029 /nfs/dbraw/zinc/44/20/29/570442029.db2.gz YXJORJOODCBMSP-INIZCTEOSA-N 0 0 396.493 4.604 50 30 GJEARN Cc1c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C ZINC000252634125 570443763 /nfs/dbraw/zinc/44/37/63/570443763.db2.gz WKIGFFFJAUQISK-IXNRHPEOSA-N 0 0 394.559 4.615 50 30 biogenic GJEARN N#Cc1ccc(S(=O)(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)cc1 ZINC000072275408 570460602 /nfs/dbraw/zinc/46/06/02/570460602.db2.gz WOCZGCOLBSPABX-UHFFFAOYSA-N 0 0 397.887 4.625 50 30 GJEARN CCOC(=O)c1ccc(/N=C2\c3cc(C)cc4c3N(C2=O)C(C)(C)C[C@@H]4C)cc1 ZINC000002334274 570471787 /nfs/dbraw/zinc/47/17/87/570471787.db2.gz MPBYQWYJOXKULP-BIGRUVCHSA-N 0 0 390.483 4.925 50 30 GJEARN C=CCOc1c(Br)cc(C=NNc2ccccc2)cc1OCC ZINC000252616171 570478523 /nfs/dbraw/zinc/47/85/23/570478523.db2.gz JYISZKLXFGIZSZ-UHFFFAOYSA-N 0 0 375.266 4.859 50 30 GJEARN Cc1ccc2[nH]c(=O)c3cc(C(=O)N(CCC#N)c4ccccc4)sc3c2c1 ZINC000006739382 570491523 /nfs/dbraw/zinc/49/15/23/570491523.db2.gz JEKFZNMLFAXLSJ-UHFFFAOYSA-N 0 0 387.464 4.612 50 30 GJEARN CN(C)c1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1 ZINC000005214185 570512157 /nfs/dbraw/zinc/51/21/57/570512157.db2.gz JYJUEYFQXNMWMT-GDNBJRDFSA-N 0 0 392.311 4.951 50 30 GJEARN CSc1nc(C2CC2)cc(C(=O)N(C)Cc2ccc([C@H]3C[C@H]3C)o2)c1C#N ZINC000032970265 570554692 /nfs/dbraw/zinc/55/46/92/570554692.db2.gz FFXYUZFSARYKCQ-DOMZBBRYSA-N 0 0 381.501 4.541 50 30 GJEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1c(=O)[nH]c2ccccc2c1-c1ccccc1 ZINC000004322318 570561731 /nfs/dbraw/zinc/56/17/31/570561731.db2.gz VKKDPOUQZYMNPT-ZRDIBKRKSA-N 0 0 395.414 4.820 50 30 GJEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(Cl)c(F)c1 ZINC000005387172 570571746 /nfs/dbraw/zinc/57/17/46/570571746.db2.gz PEMRMWLIDULSSE-YSURURNPSA-N 0 0 378.794 4.916 50 30 GJEARN CCc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984103 570572524 /nfs/dbraw/zinc/57/25/24/570572524.db2.gz YLDYKWBMIGSTOR-UHFFFAOYSA-N 0 0 389.476 4.899 50 30 GJEARN COc1ccc(/N=C(\Nc2ccc(OC)cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005393889 570584369 /nfs/dbraw/zinc/58/43/69/570584369.db2.gz RUWUYFDJDMFVJP-UHFFFAOYSA-N 0 0 377.400 4.802 50 30 GJEARN C=CCn1c(SCc2ncc(-c3ccccc3)o2)nnc1-c1occc1C ZINC000006785062 570592025 /nfs/dbraw/zinc/59/20/25/570592025.db2.gz ONOWHXJDNSHGMW-UHFFFAOYSA-N 0 0 378.457 4.980 50 30 GJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1 ZINC000006813796 570617626 /nfs/dbraw/zinc/61/76/26/570617626.db2.gz CTSUNANNKYAALK-LJQANCHMSA-N 0 0 393.826 4.712 50 30 GJEARN Cc1ccc(-c2cc(NC(=O)Nc3ccccc3SC[C@H](C)C#N)n[nH]2)o1 ZINC000225852700 570626513 /nfs/dbraw/zinc/62/65/13/570626513.db2.gz SFVNKGLJIXCDGX-GFCCVEGCSA-N 0 0 381.461 4.874 50 30 GJEARN Cc1ccc(-c2cn3c(CC(=O)Nc4ccc(C#N)cc4)csc3n2)cc1C ZINC000065079685 570682474 /nfs/dbraw/zinc/68/24/74/570682474.db2.gz LOVYDNKQNSBWPZ-UHFFFAOYSA-N 0 0 386.480 4.733 50 30 GJEARN N#CCCN(C(=O)CN1CCC[C@@H]1c1ccccc1Cl)c1ccccc1F ZINC000057992798 570705763 /nfs/dbraw/zinc/70/57/63/570705763.db2.gz PRRNVKUDFCLBNV-LJQANCHMSA-N 0 0 385.870 4.563 50 30 GJEARN C[C@H](C#N)Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1 ZINC000006937126 570712445 /nfs/dbraw/zinc/71/24/45/570712445.db2.gz RNERNTZEZOERER-SNVBAGLBSA-N 0 0 379.272 4.897 50 30 GJEARN COc1ccc(C(=O)CSc2nc(-c3cccs3)ccc2C#N)cc1OC ZINC000000989236 570743862 /nfs/dbraw/zinc/74/38/62/570743862.db2.gz GMEIJWSKBFAFJK-UHFFFAOYSA-N 0 0 396.493 4.674 50 30 GJEARN Cc1ccc(-c2cc(-c3ccccc3O)nc(N=NCc3cccnc3)n2)cc1 ZINC000013118848 570746936 /nfs/dbraw/zinc/74/69/36/570746936.db2.gz NNFJIMALBLTKGU-MFKUBSTISA-N 0 0 381.439 4.666 50 30 GJEARN N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000001048806 570748090 /nfs/dbraw/zinc/74/80/90/570748090.db2.gz NJMQRYZYLYGOAP-UHFFFAOYSA-N 0 0 384.844 4.805 50 30 GJEARN Cc1cccc(C)c1-n1nnnc1C(C)(C)/N=C\c1ccc(Cl)cc1Cl ZINC000013136098 570748585 /nfs/dbraw/zinc/74/85/85/570748585.db2.gz MIPAVLQBYUJVHJ-JJFYIABZSA-N 0 0 388.302 4.940 50 30 GJEARN C=CCSC(Nc1ccccc1)=C(C(=O)c1ccc(Cl)cc1)n1cncn1 ZINC000136778785 570794852 /nfs/dbraw/zinc/79/48/52/570794852.db2.gz HGWZBBZIXXSEFL-ZZEZOPTASA-N 0 0 396.903 4.972 50 30 GJEARN COc1cc(C#N)ccc1OCC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C ZINC000004490677 570809111 /nfs/dbraw/zinc/80/91/11/570809111.db2.gz PLSHTFYOCOOSOF-UHFFFAOYSA-N 0 0 394.858 4.890 50 30 GJEARN Cc1ccc(N(CCC#N)C(=O)CSc2cc(C)c3ccccc3n2)cc1 ZINC000012533005 570834407 /nfs/dbraw/zinc/83/44/07/570834407.db2.gz QUXVJAIUQVLDNJ-UHFFFAOYSA-N 0 0 375.497 4.891 50 30 GJEARN CC(C)c1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000101972823 570839864 /nfs/dbraw/zinc/83/98/64/570839864.db2.gz LEOMDNLRONVSKY-NRFANRHFSA-N 0 0 399.494 4.854 50 30 GJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(C)o2)C1=O ZINC000004696121 570841153 /nfs/dbraw/zinc/84/11/53/570841153.db2.gz GWJCMIVKMUOKLK-GDNBJRDFSA-N 0 0 389.860 4.785 50 30 GJEARN CC1(C)CC(=O)C(C(C#Cc2ccccc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000102473389 570848768 /nfs/dbraw/zinc/84/87/68/570848768.db2.gz IGTTWKKYQJDBTO-HTAPYJJXSA-N 0 0 392.495 4.913 50 30 GJEARN Cc1cc([C@@H]2CCCN2C(=O)c2cccc(-c3nc(C)c(C)cc3C#N)c2)on1 ZINC000584902517 570893154 /nfs/dbraw/zinc/89/31/54/570893154.db2.gz FXOYBPFQWJNMMD-FQEVSTJZSA-N 0 0 386.455 4.511 50 30 GJEARN O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2c(c1)OCCCO2 ZINC000032905248 570903478 /nfs/dbraw/zinc/90/34/78/570903478.db2.gz JSIXBPGMZUVEJW-UHFFFAOYSA-N 0 0 375.449 4.562 50 30 GJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000032908803 570909770 /nfs/dbraw/zinc/90/97/70/570909770.db2.gz YDNOZHKGMCXADW-UHFFFAOYSA-N 0 0 398.816 4.657 50 30 GJEARN Cc1nc(SC[C@H]2CC2(Cl)Cl)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000014853297 570920484 /nfs/dbraw/zinc/92/04/84/570920484.db2.gz CPFHAUDJCAMSMZ-CYBMUJFWSA-N 0 0 392.311 4.800 50 30 GJEARN C[C@@H]1CCc2sc(NC(=O)c3cccc(Br)c3)c(C#N)c2C1 ZINC000004070060 570928211 /nfs/dbraw/zinc/92/82/11/570928211.db2.gz JEACBCZNPAZSEZ-SNVBAGLBSA-N 0 0 375.291 4.759 50 30 GJEARN C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1 ZINC000000703947 570946673 /nfs/dbraw/zinc/94/66/73/570946673.db2.gz AMCBQZSKBZKFSF-UHFFFAOYSA-N 0 0 387.306 4.581 50 30 GJEARN C[C@H](Oc1ccc(F)cc1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000004750443 570954945 /nfs/dbraw/zinc/95/49/45/570954945.db2.gz DUTGSXOBDMKFML-NSHDSACASA-N 0 0 376.428 4.573 50 30 GJEARN COc1ccc([C@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)cc1OC ZINC000002151209 570972973 /nfs/dbraw/zinc/97/29/73/570972973.db2.gz OYKQKDXKENIEMN-FQEVSTJZSA-N 0 0 387.435 4.580 50 30 biogenic GJEARN Cc1cccnc1CCn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)cc1 ZINC000065386442 571000711 /nfs/dbraw/zinc/00/07/11/571000711.db2.gz TUCIOARZWSRHHK-UHFFFAOYSA-N 0 0 393.490 4.507 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(Cl)cc2C)c1 ZINC000045939731 571001426 /nfs/dbraw/zinc/00/14/26/571001426.db2.gz UYSFSQHZNODJJL-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN O=[N+]([O-])c1ccc(C=Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)o1 ZINC000252611067 571015220 /nfs/dbraw/zinc/01/52/20/571015220.db2.gz IGXYTYGNNMQNEZ-UHFFFAOYSA-N 0 0 380.791 4.990 50 30 GJEARN Clc1ccc(CN=Nc2ncnc3c2cnn3-c2ccccc2)c(Cl)c1 ZINC000252616972 571018970 /nfs/dbraw/zinc/01/89/70/571018970.db2.gz KJTNUUBAZSCXBC-UHFFFAOYSA-N 0 0 383.242 4.568 50 30 GJEARN C[C@H](SCc1ccc(C#N)cc1)c1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000007717680 571019933 /nfs/dbraw/zinc/01/99/33/571019933.db2.gz IMKRZZGPECDNIB-OLZOCXBDSA-N 0 0 395.553 4.975 50 30 GJEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1cccc(F)c1)NCc1ccccn1 ZINC000046125287 571023996 /nfs/dbraw/zinc/02/39/96/571023996.db2.gz NDSPJERIWNWDKE-UHFFFAOYSA-N 0 0 396.853 4.581 50 30 GJEARN COc1ccc(C(=O)/C=C\c2cc(OC)c(OC)cc2Br)cc1F ZINC000096288954 231000588 /nfs/dbraw/zinc/00/05/88/231000588.db2.gz RNZKQLUZFDBKLB-XQRVVYSFSA-N 0 0 395.224 4.510 50 30 GJEARN O=C1CCCC2=C1[C@@H](c1ccccc1C(F)(F)F)c1cc3c(cc1N2)OCO3 ZINC000018196764 210216473 /nfs/dbraw/zinc/21/64/73/210216473.db2.gz JJIILSFUQZCACL-IBGZPJMESA-N 0 0 387.357 4.999 50 30 GJEARN CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Br)cc1 ZINC000018208898 210216608 /nfs/dbraw/zinc/21/66/08/210216608.db2.gz LEMRADVSVTUPBW-GOSISDBHSA-N 0 0 394.268 4.607 50 30 GJEARN Cc1[nH]nc2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000018197872 210216578 /nfs/dbraw/zinc/21/65/78/210216578.db2.gz XRPWLXJJNIIMPS-BFUOFWGJSA-N 0 0 379.847 4.923 50 30 GJEARN N#Cc1ccccc1OCC(=O)Nc1cc(Cl)ccc1N1CCCCCC1 ZINC000008191399 209766277 /nfs/dbraw/zinc/76/62/77/209766277.db2.gz OVBHHUMFYLHYJO-UHFFFAOYSA-N 0 0 383.879 4.610 50 30 GJEARN CN(C)/C=N/C(=O)c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1 ZINC000005248042 209582995 /nfs/dbraw/zinc/58/29/95/209582995.db2.gz IRBMWPNOSORTDZ-LSFURLLWSA-N 0 0 387.814 4.635 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1cccc(Cl)c1 ZINC000004918305 209546184 /nfs/dbraw/zinc/54/61/84/209546184.db2.gz AMCZKCFVZWYSMG-FPOVZHCZSA-N 0 0 384.859 4.668 50 30 GJEARN O=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914435 209543414 /nfs/dbraw/zinc/54/34/14/209543414.db2.gz PFAUTEKXNSKOGV-GXTWGEPZSA-N 0 0 387.813 4.623 50 30 GJEARN O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N\OCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000004014484 209458953 /nfs/dbraw/zinc/45/89/53/209458953.db2.gz ANSRACCRAIQCOC-QMWCZEAPSA-N 0 0 387.367 4.873 50 30 GJEARN Cc1cccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c1C ZINC000003372562 209431457 /nfs/dbraw/zinc/43/14/57/209431457.db2.gz DUHJTWLNOUVUMI-UHFFFAOYSA-N 0 0 380.498 4.571 50 30 GJEARN Cc1oc2cc(OCC#N)ccc2c(=O)c1Oc1ccccc1Br ZINC000002333460 209357179 /nfs/dbraw/zinc/35/71/79/209357179.db2.gz WAVRULMFLSYQRV-UHFFFAOYSA-N 0 0 386.201 4.559 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002063668 209344820 /nfs/dbraw/zinc/34/48/20/209344820.db2.gz HLUNJRRTEFLSSE-IBGZPJMESA-N 0 0 387.907 4.897 50 30 GJEARN CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1cccc2ccccc21)C(C#N)C#N ZINC000001187576 209311857 /nfs/dbraw/zinc/31/18/57/209311857.db2.gz ZZCZBMVHONJCBA-XZOQPEGZSA-N 0 0 399.425 4.570 50 30 GJEARN COc1cc(/C=N/c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC ZINC000001087273 209299052 /nfs/dbraw/zinc/29/90/52/209299052.db2.gz DEQILFXKZAXJCR-BUVRLJJBSA-N 0 0 375.424 4.694 50 30 GJEARN COC(=O)[C@@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@H]1c1ccccc1 ZINC000001080014 209298395 /nfs/dbraw/zinc/29/83/95/209298395.db2.gz SBODGHGPPUOMPZ-HKUYNNGSSA-N 0 0 389.373 4.547 50 30 GJEARN COc1ccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)cc1OC ZINC000001002198 209287796 /nfs/dbraw/zinc/28/77/96/209287796.db2.gz VUKFAPIFMOODCN-UHFFFAOYSA-N 0 0 378.453 4.865 50 30 GJEARN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3s1)CCCC2 ZINC000000847420 209271953 /nfs/dbraw/zinc/27/19/53/209271953.db2.gz IOHLHWMONFPKCU-UHFFFAOYSA-N 0 0 385.539 4.839 50 30 aggregator GJEARN Cc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000826247 209269664 /nfs/dbraw/zinc/26/96/64/209269664.db2.gz KUMBOZOVAHYAQG-HSZRJFAPSA-N 0 0 387.479 4.706 50 30 GJEARN CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c2c(c1C#N)CCCC2 ZINC000000622605 209250168 /nfs/dbraw/zinc/25/01/68/209250168.db2.gz LLLUXKZNNOMCGF-UHFFFAOYSA-N 0 0 384.501 4.637 50 30 GJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CCC(=O)N[C@H](C)c1ccccc1 ZINC000089905519 209238004 /nfs/dbraw/zinc/23/80/04/209238004.db2.gz FRGYSMOXCFSTHF-OAHLLOKOSA-N 0 0 390.936 4.574 50 30 GJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CCC(=O)N[C@@H](C)c1ccccc1 ZINC000089905517 209236234 /nfs/dbraw/zinc/23/62/34/209236234.db2.gz FRGYSMOXCFSTHF-HNNXBMFYSA-N 0 0 390.936 4.574 50 30 GJEARN C=CCn1c(S[C@@H](C(=O)OCC)c2ccccc2)nnc1C1CCCCC1 ZINC000007978377 203773870 /nfs/dbraw/zinc/77/38/70/203773870.db2.gz ROQQKJAHPDBNQW-GOSISDBHSA-N 0 0 385.533 4.908 50 30 GJEARN O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)C(Cl)=C1Nc1ccc(F)cc1 ZINC000002143484 203778191 /nfs/dbraw/zinc/77/81/91/203778191.db2.gz MCKLEHVXFDTABK-UHFFFAOYSA-N 0 0 395.192 4.541 50 30 GJEARN C=CCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(Cl)cc2)s1 ZINC000001116218 203778252 /nfs/dbraw/zinc/77/82/52/203778252.db2.gz MUZSGTHKVNQAKU-UHFFFAOYSA-N 0 0 385.876 4.700 50 30 GJEARN C=CCSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3 ZINC000002290044 203779144 /nfs/dbraw/zinc/77/91/44/203779144.db2.gz BLDKFNHPODKRDH-UHFFFAOYSA-N 0 0 382.554 4.858 50 30 GJEARN CCOC(=O)[C@H](C)Sc1nc(Cc2ccccc2)cc(C(F)(F)F)c1C#N ZINC000000809494 203855003 /nfs/dbraw/zinc/85/50/03/203855003.db2.gz NTSKUDIDTITXLL-LBPRGKRZSA-N 0 0 394.418 4.607 50 30 GJEARN Cc1cc(C)c(C#N)c(SCC(=O)N(Cc2ccccc2)c2ccccc2)n1 ZINC000001422525 203908147 /nfs/dbraw/zinc/90/81/47/203908147.db2.gz DJCUHJADSQCSGW-UHFFFAOYSA-N 0 0 387.508 4.896 50 30 GJEARN CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1cccc(Br)c1 ZINC000003140935 203988185 /nfs/dbraw/zinc/98/81/85/203988185.db2.gz WCWAFOVENDBHFK-RGVLZGJSSA-N 0 0 385.217 4.780 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000004310842 204037347 /nfs/dbraw/zinc/03/73/47/204037347.db2.gz PHXZOYNQPNFTRM-HXUWFJFHSA-N 0 0 391.373 4.748 50 30 GJEARN CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)cc1 ZINC000004738834 204070526 /nfs/dbraw/zinc/07/05/26/204070526.db2.gz MHSYLNCRDBUSBR-OEAKJJBVSA-N 0 0 391.427 4.930 50 30 GJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3ccccc3)C12 ZINC000004777005 204074343 /nfs/dbraw/zinc/07/43/43/204074343.db2.gz JJKQWMTXQDNGPM-HXUWFJFHSA-N 0 0 388.496 4.592 50 30 GJEARN N#Cc1ccc(OC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 ZINC000004810082 204077176 /nfs/dbraw/zinc/07/71/76/204077176.db2.gz LSMBQCSMFRYVAT-UHFFFAOYSA-N 0 0 381.844 4.513 50 30 GJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000004813252 204077664 /nfs/dbraw/zinc/07/76/64/204077664.db2.gz IBBXVTJYZBXGRO-JOCHJYFZSA-N 0 0 399.446 4.787 50 30 GJEARN Brc1ccc(-c2n[nH]cc2C=NNc2ccc3ccccc3n2)cc1 ZINC000004600557 204056642 /nfs/dbraw/zinc/05/66/42/204056642.db2.gz OXQBBQQLEKURJZ-SRZZPIQSSA-N 0 0 392.260 4.833 50 30 GJEARN N#Cc1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 ZINC000004993676 204100857 /nfs/dbraw/zinc/10/08/57/204100857.db2.gz KYKGNQTUJKHJNB-UHFFFAOYSA-N 0 0 393.424 4.919 50 30 GJEARN O=c1[nH]c2ccccc2cc1C=NNc1nc2ccccc2c(-c2ccccc2)n1 ZINC000005022604 204103279 /nfs/dbraw/zinc/10/32/79/204103279.db2.gz AVDXSIKDEJGZOF-MFKUBSTISA-N 0 0 391.434 4.584 50 30 GJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1[N-][NH+]=Cc1ccc(N(C)C)cc1 ZINC000005455547 204133568 /nfs/dbraw/zinc/13/35/68/204133568.db2.gz LZHSQOPADKXNHJ-CVKSISIWSA-N 0 0 396.498 4.742 50 30 GJEARN CCN(CC)c1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c(OC)c1 ZINC000005509503 204137307 /nfs/dbraw/zinc/13/73/07/204137307.db2.gz GRDYJOVDZBHRCT-DEDYPNTBSA-N 0 0 395.528 4.741 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000006782993 204204932 /nfs/dbraw/zinc/20/49/32/204204932.db2.gz RTOFPBISSYAWMV-HXUWFJFHSA-N 0 0 381.447 4.984 50 30 GJEARN O=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000006819936 204212850 /nfs/dbraw/zinc/21/28/50/204212850.db2.gz SUIIIZVBPOGQSX-GHMZBOCLSA-N 0 0 375.852 4.545 50 30 GJEARN O=C1C[C@@H](c2c(F)cccc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000006819933 204213118 /nfs/dbraw/zinc/21/31/18/204213118.db2.gz SUIIIZVBPOGQSX-MNOVXSKESA-N 0 0 375.852 4.545 50 30 GJEARN CN(c1ccccc1)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000006397053 204177228 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C=CCn1c(SCc2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000002195052 209168689 /nfs/dbraw/zinc/16/86/89/209168689.db2.gz NNWVJJMZCZWBIY-UHFFFAOYSA-N 0 0 393.537 4.687 50 30 GJEARN C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C)SC1=S ZINC000001179630 209168452 /nfs/dbraw/zinc/16/84/52/209168452.db2.gz LFKWAQHNYMREBO-CPNJWEJPSA-N 0 0 381.522 4.961 50 30 GJEARN COc1cc(C#N)ccc1OCc1csc(COc2ccc(Cl)cc2)n1 ZINC000014773369 204542728 /nfs/dbraw/zinc/54/27/28/204542728.db2.gz FWMWAHDUKNCAMZ-UHFFFAOYSA-N 0 0 386.860 4.835 50 30 GJEARN C=CCc1cccc2cc(C(=O)Nc3ccc(Br)cc3)c(=O)oc21 ZINC000000678518 209166077 /nfs/dbraw/zinc/16/60/77/209166077.db2.gz DJCQKDBUAICQRS-UHFFFAOYSA-N 0 0 384.229 4.536 50 30 GJEARN CSc1nc(C2CC2)cc(C(=O)N(C)Cc2ccc([C@@H]3C[C@@H]3C)o2)c1C#N ZINC000032970262 211945235 /nfs/dbraw/zinc/94/52/35/211945235.db2.gz FFXYUZFSARYKCQ-SWLSCSKDSA-N 0 0 381.501 4.541 50 30 GJEARN C=CCN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O ZINC000004471140 209138703 /nfs/dbraw/zinc/13/87/03/209138703.db2.gz 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C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccc(C)c1 ZINC000002237311 519210347 /nfs/dbraw/zinc/21/03/47/519210347.db2.gz LEGGGQAHOJNXJC-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN C=CCn1c2ccccc2nc1[C@@H](Cc1ccccc1)NC(=O)c1cccs1 ZINC000012379159 519269656 /nfs/dbraw/zinc/26/96/56/519269656.db2.gz XCAFPRHNQCKSHU-LJQANCHMSA-N 0 0 387.508 4.998 50 30 GJEARN C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2Cc2cc(C3CC3)[nH]n2)c1C ZINC000067855558 519289819 /nfs/dbraw/zinc/28/98/19/519289819.db2.gz LKBQLDNUZUMRRZ-UHFFFAOYSA-N 0 0 398.514 4.865 50 30 GJEARN CC(=O)N(c1nc(/C=C\C(=O)c2ccc(O)cc2)cs1)c1ccc(C)cc1 ZINC000054895006 519475626 /nfs/dbraw/zinc/47/56/26/519475626.db2.gz FDBGMNMCBWLVPF-GHXNOFRVSA-N 0 0 378.453 4.738 50 30 GJEARN CC(C)c1ccc([C@H](NCC(=O)NC2(C#N)CCCCC2)c2cccs2)cc1 ZINC000031069921 519840064 /nfs/dbraw/zinc/84/00/64/519840064.db2.gz ARJUJIIKWADRBS-QFIPXVFZSA-N 0 0 395.572 4.893 50 30 GJEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(C)cc1 ZINC000101284771 520038878 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GJEARN CCN(CC)C(=O)O[C@@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1 ZINC000071769395 520515726 /nfs/dbraw/zinc/51/57/26/520515726.db2.gz OGXAIHHSEWGHHJ-GMAHTHKFSA-N 0 0 379.456 4.529 50 30 GJEARN CCOc1c(Br)cc(/C=C/C(=O)c2ccc(F)cc2)cc1OC ZINC000007058173 520589199 /nfs/dbraw/zinc/58/91/99/520589199.db2.gz SSBUWUSXXWHNGH-RUDMXATFSA-N 0 0 379.225 4.892 50 30 GJEARN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCc1cccc(F)c1 ZINC000020033996 520621880 /nfs/dbraw/zinc/62/18/80/520621880.db2.gz KDBNIGNYZZQIGL-LZYBPNLTSA-N 0 0 389.810 4.773 50 30 GJEARN CCOc1ccc(-n2c(SCCC#N)nnc2-c2ccccc2Cl)cc1 ZINC000006830358 520835797 /nfs/dbraw/zinc/83/57/97/520835797.db2.gz UEHKHCFXWMMPHQ-UHFFFAOYSA-N 0 0 384.892 4.992 50 30 GJEARN CCN(CC)c1ccc(NN=C(C#N)c2nc(-c3ccccc3)cs2)cc1 ZINC000004977878 520912696 /nfs/dbraw/zinc/91/26/96/520912696.db2.gz KUHAPIXHTWKBDE-NCELDCMTSA-N 0 0 375.501 4.996 50 30 GJEARN CCN(CC)c1ccc(NN=C(C#N)c2nc(-c3ccccc3)cs2)cc1 ZINC000004247122 520912764 /nfs/dbraw/zinc/91/27/64/520912764.db2.gz 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COc1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC ZINC000013135330 521939479 /nfs/dbraw/zinc/93/94/79/521939479.db2.gz HWJZUYOINXZYHC-VOTSOKGWSA-N 0 0 381.306 4.527 50 30 GJEARN CC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccccc1 ZINC000017207209 522106936 /nfs/dbraw/zinc/10/69/36/522106936.db2.gz DEGQLUDNLRUZQM-SGKGABTISA-N 0 0 395.528 4.754 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000019772513 522879248 /nfs/dbraw/zinc/87/92/48/522879248.db2.gz SDEUISWINUKZNY-JOCHJYFZSA-N 0 0 389.451 4.620 50 30 GJEARN COc1ccc(C(=O)C(=CNc2ccc(C)cc2C)C(=O)C(F)(F)F)cc1 ZINC000100862396 523536067 /nfs/dbraw/zinc/53/60/67/523536067.db2.gz NAEHVCWANHMCFP-WJDWOHSUSA-N 0 0 377.362 4.622 50 30 GJEARN COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2ccccc12 ZINC000007353053 523540222 /nfs/dbraw/zinc/54/02/22/523540222.db2.gz CCJCPQOSBZODEE-PKNBQFBNSA-N 0 0 378.424 4.770 50 30 GJEARN COc1ccc(C(=O)Cn2c3ccccc3nc2C(=O)C=Cc2ccccc2)cc1 ZINC000004419798 523596493 /nfs/dbraw/zinc/59/64/93/523596493.db2.gz AVRWJSHUUIQGJM-LFIBNONCSA-N 0 0 396.446 4.824 50 30 aggregator GJEARN CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100289101 523674852 /nfs/dbraw/zinc/67/48/52/523674852.db2.gz IAXGAYAARPQTJJ-RNRVAVSFSA-N 0 0 378.375 4.645 50 30 GJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000028051647 524136087 /nfs/dbraw/zinc/13/60/87/524136087.db2.gz BFELIVYYWYPKST-VGOFRKELSA-N 0 0 386.451 4.950 50 30 GJEARN COc1cccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000028051646 524188610 /nfs/dbraw/zinc/18/86/10/524188610.db2.gz BFELIVYYWYPKST-VGSWGCGISA-N 0 0 386.451 4.950 50 30 GJEARN COc1cccc2cc(C(=O)/C=C/c3cc4sc(=O)oc4c(OC)c3)oc21 ZINC000058209683 524258135 /nfs/dbraw/zinc/25/81/35/524258135.db2.gz SLUXHPVPXNTWPY-VOTSOKGWSA-N 0 0 382.393 4.514 50 30 GJEARN Cc1ccc(CCC(=O)[C@@H](C#N)c2nccn2Cc2ccccc2)cc1Cl ZINC000040089627 524304943 /nfs/dbraw/zinc/30/49/43/524304943.db2.gz NBXPPXCJYJCSDD-LJQANCHMSA-N 0 0 377.875 4.702 50 30 GJEARN COc1ccccc1/N=C/c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000100290615 524329425 /nfs/dbraw/zinc/32/94/25/524329425.db2.gz PROLZSJUYUKJEE-PXLXIMEGSA-N 0 0 380.469 4.555 50 30 GJEARN Cc1cc(C)c2c(c1)occ(C=NNC(=N)SC/C=C/c1ccccc1)c2=O ZINC000004665331 524347706 /nfs/dbraw/zinc/34/77/06/524347706.db2.gz RRGFRMAGFDVDNM-VNXHVWHNSA-N 0 0 391.496 4.505 50 30 GJEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O ZINC000005164431 524362247 /nfs/dbraw/zinc/36/22/47/524362247.db2.gz PNEWDDUMVBCNGH-MTJSOVHGSA-N 0 0 390.366 4.670 50 30 GJEARN Cc1cccc(O/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 ZINC000102296670 524704982 /nfs/dbraw/zinc/70/49/82/524704982.db2.gz WIXNLYHBSVNAJR-LSDHQDQOSA-N 0 0 385.872 4.863 50 30 GJEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(C)=O ZINC000018143214 524804471 /nfs/dbraw/zinc/80/44/71/524804471.db2.gz FWKYDWCIFQCLMO-QHCPKHFHSA-N 0 0 390.483 4.858 50 30 GJEARN Cc1cccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 ZINC000100003759 524833847 /nfs/dbraw/zinc/83/38/47/524833847.db2.gz SJYAJDVXGFDWFU-HXUWFJFHSA-N 0 0 382.500 4.854 50 30 GJEARN Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000004231422 525066686 /nfs/dbraw/zinc/06/66/86/525066686.db2.gz FCAUVWIEGDUULP-HZHRSRAPSA-N 0 0 389.480 4.535 50 30 GJEARN Cc1ccc(OCCn2cccc2C=NN=c2[nH]c3ccccc3s2)c(C)c1 ZINC000001261733 525426757 /nfs/dbraw/zinc/42/67/57/525426757.db2.gz CQXCXKKMGUXIMO-HZHRSRAPSA-N 0 0 390.512 4.662 50 30 GJEARN Cc1c(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C)C3)cnn1C ZINC000017081606 525521963 /nfs/dbraw/zinc/52/19/63/525521963.db2.gz RRSJLOUGMUBCFX-XMTZNVEYSA-N 0 0 398.576 4.728 50 30 GJEARN Cc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000100003728 525755791 /nfs/dbraw/zinc/75/57/91/525755791.db2.gz LWERPKAZMDEKDX-HXUWFJFHSA-N 0 0 382.500 4.854 50 30 GJEARN COc1cccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c1OC ZINC000103711269 525767251 /nfs/dbraw/zinc/76/72/51/525767251.db2.gz REBJJCKBEVDVON-DDRRTAJHSA-N 0 0 388.876 4.591 50 30 GJEARN Cc1ccsc1C=C1Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O ZINC000013786506 525816248 /nfs/dbraw/zinc/81/62/48/525816248.db2.gz GYVNTTBOBVPMDM-NDENLUEZSA-N 0 0 376.433 4.934 50 30 GJEARN COc1cccc(C(=O)Oc2cc(OC)ccc2C(=O)/C=C/c2cccs2)c1 ZINC000004279058 525838205 /nfs/dbraw/zinc/83/82/05/525838205.db2.gz OSONBPWLOJIQDQ-PKNBQFBNSA-N 0 0 394.448 4.881 50 30 GJEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)C2CC2)[C@H]1c1ccc(Cl)cc1 ZINC000102669242 526430778 /nfs/dbraw/zinc/43/07/78/526430778.db2.gz NIQUINPNXZDKJD-YPAWHYETSA-N 0 0 399.881 4.720 50 30 GJEARN Cc1noc2c1[C@@H](c1ccsc1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000020724628 526676212 /nfs/dbraw/zinc/67/62/12/526676212.db2.gz YCDKFTRVRHGDJY-AUUYWEPGSA-N 0 0 378.453 4.708 50 30 GJEARN O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2)C1=C(O)C=Cc1ccccc1 ZINC000102882359 526956757 /nfs/dbraw/zinc/95/67/57/526956757.db2.gz CBOKZQFFLNPCNE-IZMOXPQPSA-N 0 0 381.431 4.869 50 30 GJEARN O=C1N/C(=N\c2ccc(Cl)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000016977580 527043395 /nfs/dbraw/zinc/04/33/95/527043395.db2.gz MGJFLAHLODASKL-AWEZNQCLSA-N 0 0 384.810 4.821 50 30 GJEARN CC(=O)Nc1sc(N=NCc2cccc(O)c2)nc1-c1ccc(Cl)cc1 ZINC000016734720 527106140 /nfs/dbraw/zinc/10/61/40/527106140.db2.gz QXLWHZCOXFQPFQ-KEBDBYFISA-N 0 0 386.864 4.574 50 30 GJEARN OC1(C#CCN(CC#CC2(O)CCCCC2)c2ccc(Cl)cc2)CCCCC1 ZINC000002267531 527504991 /nfs/dbraw/zinc/50/49/91/527504991.db2.gz RMVZIUNXJFIDKF-UHFFFAOYSA-N 0 0 399.962 4.544 50 30 GJEARN O=C(Nc1nnc(/N=C/c2cccs2)s1)c1ccc(Cl)cc1Cl ZINC000100808800 527532506 /nfs/dbraw/zinc/53/25/06/527532506.db2.gz MPTSVNYJIUCMQI-REZTVBANSA-N 0 0 383.285 4.909 50 30 GJEARN Cc1nn(-c2ccccc2)c(C)c1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000020607388 527539534 /nfs/dbraw/zinc/53/95/34/527539534.db2.gz QBWNOWOLKAFVAQ-UHFFFAOYSA-N 0 0 388.467 4.617 50 30 GJEARN FC(F)Oc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000002597862 527695689 /nfs/dbraw/zinc/69/56/89/527695689.db2.gz ABXYLXQOEVQXFJ-ZVBGSRNCSA-N 0 0 379.819 4.933 50 30 GJEARN CCOC(=O)c1c(C)c(C)sc1/N=C/c1cc(Br)ccc1O ZINC000097050936 528124328 /nfs/dbraw/zinc/12/43/28/528124328.db2.gz FKKDYCRKSJFYTI-QGMBQPNBSA-N 0 0 382.279 4.760 50 30 GJEARN CCCCCCCCCCCCSCCS(=O)(=O)CCC(=O)OC ZINC000097944176 528125476 /nfs/dbraw/zinc/12/54/76/528125476.db2.gz VIHQBZSLIJAETA-UHFFFAOYSA-N 0 0 380.616 4.618 50 30 GJEARN CCN(C[C@H]1CCCCO1)C(=O)c1ccc(-c2ccc(C#N)c(Cl)c2)cc1 ZINC000426598828 528743520 /nfs/dbraw/zinc/74/35/20/528743520.db2.gz GVIBCFAOOIFFFA-HXUWFJFHSA-N 0 0 382.891 4.910 50 30 GJEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccc(OCCC(C)C)c(OC)c1)O2 ZINC000006306757 560205476 /nfs/dbraw/zinc/20/54/76/560205476.db2.gz SUSDWZDEMREDRH-CIAFOILYSA-N 0 0 396.439 4.523 50 30 biogenic,in-vitro GJEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccccc2CC)cc1 ZINC000046126114 570209868 /nfs/dbraw/zinc/20/98/68/570209868.db2.gz CVDZENAWKGSASX-UHFFFAOYSA-N 0 0 386.499 4.605 50 30 GJEARN CCc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccccn2)cc1 ZINC000046126977 570210244 /nfs/dbraw/zinc/21/02/44/570210244.db2.gz XEWSCILVJQYDKR-UHFFFAOYSA-N 0 0 386.499 4.659 50 30 GJEARN Cc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Cl)c2C)cc1C ZINC000046129906 570211116 /nfs/dbraw/zinc/21/11/16/570211116.db2.gz GUFFQADBDXXMDD-SFHVURJKSA-N 0 0 399.922 4.642 50 30 GJEARN O=C(/C=C/c1ccc(-c2ccccc2F)o1)c1ccc(N2CCOCC2)cc1 ZINC000048231585 570223587 /nfs/dbraw/zinc/22/35/87/570223587.db2.gz DGFSAQDHNRYHAQ-PKNBQFBNSA-N 0 0 377.415 4.818 50 30 GJEARN O=C(CON=C1c2ccccc2-c2ccccc21)Nc1ccc(F)c(Cl)c1 ZINC000006051674 570228861 /nfs/dbraw/zinc/22/88/61/570228861.db2.gz IHQZSTYEIBEMGQ-UHFFFAOYSA-N 0 0 380.806 4.867 50 30 GJEARN O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1ccc(Cl)c(Cl)c1 ZINC000001028303 570235774 /nfs/dbraw/zinc/23/57/74/570235774.db2.gz KMJMJPNFFXKNMG-FBCYGCLPSA-N 0 0 397.059 4.531 50 30 GJEARN O=C(ON=C(c1ccc(F)cc1)c1ccc(F)cc1)C(Cl)(Cl)Cl ZINC000001044660 570238389 /nfs/dbraw/zinc/23/83/89/570238389.db2.gz LJLOKPUPQCELPK-UHFFFAOYSA-N 0 0 378.589 4.631 50 30 GJEARN C=CCc1ccccc1OC[C@H](O)Cn1c2ccccc2nc1Cc1ccccc1 ZINC000015671400 570248947 /nfs/dbraw/zinc/24/89/47/570248947.db2.gz BIARCPXOPSHECZ-JOCHJYFZSA-N 0 0 398.506 4.796 50 30 GJEARN Cc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000001213380 570258434 /nfs/dbraw/zinc/25/84/34/570258434.db2.gz WYADDMYTBUPERL-HSZRJFAPSA-N 0 0 387.479 4.706 50 30 GJEARN OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000002541372 570290396 /nfs/dbraw/zinc/29/03/96/570290396.db2.gz FVFREHJGVAWXEQ-UHFFFAOYSA-N 0 0 384.238 4.806 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000002775213 570300732 /nfs/dbraw/zinc/30/07/32/570300732.db2.gz SVXVELASWRFDCO-GOSISDBHSA-N 0 0 394.298 4.915 50 30 GJEARN CN(C)/C=N/c1nnc(Sc2nc3c(cc(Cl)cc3Cl)s2)s1 ZINC000004300353 570366507 /nfs/dbraw/zinc/36/65/07/570366507.db2.gz UHKQRVHKTCJLIX-PJQLUOCWSA-N 0 0 390.346 4.827 50 30 GJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3cccc4ccccc43)C12 ZINC000004435978 570375313 /nfs/dbraw/zinc/37/53/13/570375313.db2.gz RYAXZGMQPYUCFF-QRQCRPRQSA-N 0 0 398.491 4.909 50 30 GJEARN O=C(Nc1ccc(Br)cc1)c1cccc2c1-c1ccccc1/C2=N/O ZINC000004473248 570376570 /nfs/dbraw/zinc/37/65/70/570376570.db2.gz VAPGFBJTSZUUNW-NMWGTECJSA-N 0 0 393.240 4.908 50 30 GJEARN COc1ccc(OC)c(/C=C2\CCC/C(=C\c3cc(OC)ccc3OC)C2=O)c1 ZINC000004472561 570376644 /nfs/dbraw/zinc/37/66/44/570376644.db2.gz JCWLEVUCPKGMBT-UNZYHPAISA-N 0 0 394.467 4.941 50 30 GJEARN CC(C)=NN1c2ccc(Cl)cc2N=C(N2CCN(C)CC2)c2ccccc21 ZINC000022023396 570385325 /nfs/dbraw/zinc/38/53/25/570385325.db2.gz VFXSPGOHUMZNDD-UHFFFAOYSA-N 0 0 381.911 4.513 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccc(F)cc3)[C@@H]1CC2 ZINC000004577968 570385776 /nfs/dbraw/zinc/38/57/76/570385776.db2.gz LXNDLNJERAGOBV-GLKBCMMNSA-N 0 0 378.447 4.651 50 30 GJEARN COc1cccc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)c1OC ZINC000004664373 570390943 /nfs/dbraw/zinc/39/09/43/570390943.db2.gz NUWBPGZGELCIHP-WBCKRXDOSA-N 0 0 382.485 4.554 50 30 GJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1)Nc1ccccc1-2 ZINC000002878465 570391065 /nfs/dbraw/zinc/39/10/65/570391065.db2.gz URNOUNBWWSJXPP-QGZVFWFLSA-N 0 0 382.876 4.973 50 30 GJEARN COc1ccc(-n2cnc3cc(/N=C/c4nc5ccccc5n4C)ccc32)cc1 ZINC000005125752 570421377 /nfs/dbraw/zinc/42/13/77/570421377.db2.gz SBISMINZKAWXHG-ZVHZXABRSA-N 0 0 381.439 4.671 50 30 GJEARN CCOc1ccccc1C=NN1C(=S)N=NC1c1ccc(C(C)(C)C)cc1 ZINC000239173726 570428450 /nfs/dbraw/zinc/42/84/50/570428450.db2.gz ONMNLXSARRAYGC-UHFFFAOYSA-N 0 0 380.517 4.812 50 30 GJEARN Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O ZINC000245239367 570434536 /nfs/dbraw/zinc/43/45/36/570434536.db2.gz IEHDXOQKCITCEQ-PVZDDLHNSA-N 0 0 396.575 4.695 50 30 GJEARN Cc1[nH]c(=S)c(C#N)c(-c2ccccc2[N+](=O)[O-])c1C(=O)Nc1ccccc1 ZINC000005535992 570444626 /nfs/dbraw/zinc/44/46/26/570444626.db2.gz RPTVPIRSBGFOOL-UHFFFAOYSA-N 0 0 390.424 4.752 50 30 GJEARN Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C ZINC000253369580 570444612 /nfs/dbraw/zinc/44/46/12/570444612.db2.gz FEOGWSYHLNRMLI-KNSWVSLVSA-N 0 0 396.575 4.695 50 30 GJEARN C=CCn1c(SCc2ccccc2)nnc1-c1sc2ncccc2c1N ZINC000064370129 570444808 /nfs/dbraw/zinc/44/48/08/570444808.db2.gz IARYCVYBQPACGQ-UHFFFAOYSA-N 0 0 379.514 4.615 50 30 GJEARN Cc1nn(C)cc1/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 ZINC000253503695 570445045 /nfs/dbraw/zinc/44/50/45/570445045.db2.gz ACQJQYXDUPWECK-GGTZPERGSA-N 0 0 394.559 4.615 50 30 biogenic GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)c1 ZINC000005595853 570448285 /nfs/dbraw/zinc/44/82/85/570448285.db2.gz LMKXPOFRUVQPQN-OAQYLSRUSA-N 0 0 387.410 4.917 50 30 GJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2C1 ZINC000005632482 570449444 /nfs/dbraw/zinc/44/94/44/570449444.db2.gz CIHFRZYYAQTTOF-AWEZNQCLSA-N 0 0 397.569 4.898 50 30 GJEARN O=C1C(=Nc2cc(Cl)cc(Cl)c2)c2ccccc2N1CN1CCCCC1 ZINC000252600766 570478503 /nfs/dbraw/zinc/47/85/03/570478503.db2.gz DUPNLDISSGFARS-UHFFFAOYSA-N 0 0 388.298 4.904 50 30 GJEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(COc3ccccc3Cl)n2C)cc1 ZINC000006587624 570484729 /nfs/dbraw/zinc/48/47/29/570484729.db2.gz RKDHUSFYZAJXLO-INIZCTEOSA-N 0 0 398.919 4.583 50 30 GJEARN CC(=O)ON1[C@@H](c2ccc(Br)cc2)N=C(c2ccccc2)C1(C)C ZINC000000863132 570498898 /nfs/dbraw/zinc/49/88/98/570498898.db2.gz AMYRXUIBNXIGPI-SFHVURJKSA-N 0 0 387.277 4.509 50 30 GJEARN Cc1ccc(C[C@H]2S/C(=N\c3nccs3)N(c3ccccc3)C2=O)cc1 ZINC000002706972 570506151 /nfs/dbraw/zinc/50/61/51/570506151.db2.gz ROEGWSMDRYZGRT-SLNYWTKHSA-N 0 0 379.510 4.830 50 30 GJEARN CCn1c(CCc2ccc(NC(=O)c3ccc(C#N)cc3)cc2)nc2ccccc21 ZINC000032960748 570530807 /nfs/dbraw/zinc/53/08/07/570530807.db2.gz SEQGMXCNWFJIKI-UHFFFAOYSA-N 0 0 394.478 4.965 50 30 GJEARN CCCCCCCCCOc1ccc(/C(C)=N/N=C2\NC(=O)CS2)cc1 ZINC000008432688 570531662 /nfs/dbraw/zinc/53/16/62/570531662.db2.gz QTIYTFWSQGRWBU-CJLVFECKSA-N 0 0 375.538 4.759 50 30 GJEARN CC[C@H]1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O ZINC000036093482 570535483 /nfs/dbraw/zinc/53/54/83/570535483.db2.gz IXZMSCFYBRJETR-WTLZDUFCSA-N 0 0 395.528 4.556 50 30 GJEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000008970379 570545069 /nfs/dbraw/zinc/54/50/69/570545069.db2.gz NOAJTJCYYBHBOY-JOCHJYFZSA-N 0 0 399.446 4.787 50 30 GJEARN O=C(/C=C/c1ccccc1)Oc1ccc(C(=O)/C=C\c2ccc3c(c2)OCO3)cc1 ZINC000005278439 570548309 /nfs/dbraw/zinc/54/83/09/570548309.db2.gz NJRLSEMUTSTBAJ-QDOYKEIESA-N 0 0 398.414 4.930 50 30 GJEARN Cc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984101 570572566 /nfs/dbraw/zinc/57/25/66/570572566.db2.gz KXPJXSUFGCMWCN-UHFFFAOYSA-N 0 0 375.449 4.645 50 30 GJEARN CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(F)cc1 ZINC000004331403 570575150 /nfs/dbraw/zinc/57/51/50/570575150.db2.gz FXLXLXQECPKERX-OAHLLOKOSA-N 0 0 398.507 4.511 50 30 GJEARN CC(=O)c1cnn(-c2cc(Oc3ccc(C#N)cc3)nc(-c3ccccc3)n2)c1C ZINC000005427322 570590299 /nfs/dbraw/zinc/59/02/99/570590299.db2.gz LVIJSLRAMMONJW-UHFFFAOYSA-N 0 0 395.422 4.504 50 30 GJEARN CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C#Cc1ccccc1 ZINC000005473873 570605183 /nfs/dbraw/zinc/60/51/83/570605183.db2.gz ZEDPWUYIJRRUSB-UHFFFAOYSA-N 0 0 389.476 4.890 50 30 GJEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccc(Br)c3)S2)cc1C ZINC000005551144 570632139 /nfs/dbraw/zinc/63/21/39/570632139.db2.gz ZKNJWXYIOADJLL-YBEGLDIGSA-N 0 0 387.302 4.958 50 30 GJEARN Cc1nc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3cccc(C#N)c3)c2)cs1 ZINC000065060165 570667982 /nfs/dbraw/zinc/66/79/82/570667982.db2.gz XZKVPYMUJRLOGT-UHFFFAOYSA-N 0 0 397.525 4.914 50 30 GJEARN COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O ZINC000013681592 570668203 /nfs/dbraw/zinc/66/82/03/570668203.db2.gz DJWSVTKDCXLXPE-JLIDKRJHSA-N 0 0 378.424 4.819 50 30 GJEARN CC[C@H]1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccc(F)cc2)C1=O ZINC000005791207 570690714 /nfs/dbraw/zinc/69/07/14/570690714.db2.gz PDIBVUAPZXPGBQ-RTEBGVHSSA-N 0 0 383.492 4.687 50 30 GJEARN CCCNC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@@H]1c1ccccc1 ZINC000012652182 570695481 /nfs/dbraw/zinc/69/54/81/570695481.db2.gz DZIUXCZKZLSHOL-QFIPXVFZSA-N 0 0 375.472 4.787 50 30 GJEARN N#Cc1cc2c(nc1SCC(=O)c1ccc(Br)cc1)CCCC2 ZINC000001054595 570748549 /nfs/dbraw/zinc/74/85/49/570748549.db2.gz PUCMZWUMJJMCOD-UHFFFAOYSA-N 0 0 387.302 4.570 50 30 GJEARN O=C(c1ccco1)N(/C=C1\Sc2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000004427471 570756378 /nfs/dbraw/zinc/75/63/78/570756378.db2.gz LDBSFORQLXHYMI-PDGQHHTCSA-N 0 0 392.392 4.665 50 30 GJEARN C=C(C)COc1ccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccco2)cc1OC ZINC000072404640 570773398 /nfs/dbraw/zinc/77/33/98/570773398.db2.gz LMJBBCUBECTPJH-QGZVFWFLSA-N 0 0 393.443 4.612 50 30 GJEARN N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1 ZINC000007109420 570791954 /nfs/dbraw/zinc/79/19/54/570791954.db2.gz ZQEXXLPRAAJAPV-UHFFFAOYSA-N 0 0 391.477 4.636 50 30 GJEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)C[C@H](C)[C@H]4[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000004412767 570798635 /nfs/dbraw/zinc/79/86/35/570798635.db2.gz PERLHPJYXISCGQ-QKJLUVBZSA-N 0 0 388.548 4.543 50 30 GJEARN COc1ccc(-c2nc(CC(=O)Nc3sc(C)c(C)c3C#N)cs2)cc1 ZINC000032784600 570809608 /nfs/dbraw/zinc/80/96/08/570809608.db2.gz FQACRJGUTZWXRC-UHFFFAOYSA-N 0 0 383.498 4.550 50 30 GJEARN CCCN(CC)c1ccc(/C=N\NC(=S)Nc2ccccc2OCC)cc1 ZINC000033096955 570809682 /nfs/dbraw/zinc/80/96/82/570809682.db2.gz VSRQLQNVIAXJKP-JWGURIENSA-N 0 0 384.549 4.642 50 30 GJEARN Cc1ccc(NC(=S)N/N=C2\CC3(CCCCC3)Oc3ccc(O)cc32)cc1 ZINC000004669189 570813507 /nfs/dbraw/zinc/81/35/07/570813507.db2.gz HSMJYFQVJHJOKO-LYBHJNIJSA-N 0 0 395.528 4.877 50 30 GJEARN C=CCS[C@]1(Br)NC(c2ccccc2)=C[C@H](c2ccccc2)N1 ZINC000101320959 570819029 /nfs/dbraw/zinc/81/90/29/570819029.db2.gz CKKKGHIGUGHFQL-MJGOQNOKSA-N 0 0 387.346 4.887 50 30 GJEARN N#Cc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000004672722 570819447 /nfs/dbraw/zinc/81/94/47/570819447.db2.gz SQFOKRCELGOREJ-NVNXTCNLSA-N 0 0 390.411 4.983 50 30 GJEARN C=CCn1c(SCc2nc(-c3ccccc3)oc2C)nc2ccccc2c1=O ZINC000012471492 570820451 /nfs/dbraw/zinc/82/04/51/570820451.db2.gz BAZJBBBLWOKQJS-UHFFFAOYSA-N 0 0 389.480 4.838 50 30 GJEARN Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(OCC#N)cc1)N2 ZINC000004675444 570821257 /nfs/dbraw/zinc/82/12/57/570821257.db2.gz YIMVLTTYVHYBNO-LQWHRVPQSA-N 0 0 375.428 4.941 50 30 GJEARN COc1ccc2c(c1)CCC/C2=N/OC(=O)c1cc(SC)ccc1Cl ZINC000004534887 570846498 /nfs/dbraw/zinc/84/64/98/570846498.db2.gz TXEFNKXBLYMPJO-UZYVYHOESA-N 0 0 375.877 4.968 50 30 GJEARN Cc1sc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C ZINC000004700815 570853788 /nfs/dbraw/zinc/85/37/88/570853788.db2.gz FFJJLTFBWXDRBK-UHFFFAOYSA-N 0 0 387.574 4.656 50 30 GJEARN COCc1cc(C)nc(N=NCc2ccc(-c3ccc(Cl)cc3)o2)c1C#N ZINC000004719352 570859198 /nfs/dbraw/zinc/85/91/98/570859198.db2.gz GZHSNZIIKIMAKU-FOKLQQMPSA-N 0 0 380.835 4.768 50 30 GJEARN C[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000015188149 570884647 /nfs/dbraw/zinc/88/46/47/570884647.db2.gz QJPIVVWFQDOUMI-HLACBESGSA-N 0 0 397.435 4.574 50 30 GJEARN COc1cc(OC)c(NC=C2C(=O)CC3(CCCCC3)CC2=O)cc1Cl ZINC000103840771 570889533 /nfs/dbraw/zinc/88/95/33/570889533.db2.gz AKMHIDHMHBSWBO-UHFFFAOYSA-N 0 0 377.868 4.536 50 30 GJEARN CC[C@@H](c1ccccn1)N(C)C(=O)c1ccc(-c2cc(C)c(C#N)c(C)n2)cc1 ZINC000584902952 570892626 /nfs/dbraw/zinc/89/26/26/570892626.db2.gz LILOJQMABOVBDD-QHCPKHFHSA-N 0 0 384.483 4.855 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000104146220 570896168 /nfs/dbraw/zinc/89/61/68/570896168.db2.gz MPBBYVPYTWJICJ-MRJHHRETSA-N 0 0 387.410 4.760 50 30 GJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000104148963 570896654 /nfs/dbraw/zinc/89/66/54/570896654.db2.gz BJRIMHJDNIGTIM-MOBKVPTQSA-N 0 0 399.446 4.630 50 30 GJEARN N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCC(Cc2ccccc2)CC1 ZINC000016742183 570908878 /nfs/dbraw/zinc/90/88/78/570908878.db2.gz ZGSYLLMKPVUUIA-UHFFFAOYSA-N 0 0 388.427 4.581 50 30 GJEARN CCOc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000015987995 570910718 /nfs/dbraw/zinc/91/07/18/570910718.db2.gz KDTYLDXGROQMAF-DJKKODMXSA-N 0 0 384.657 4.888 50 30 GJEARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1COc1ccccc1C ZINC000000655432 570950129 /nfs/dbraw/zinc/95/01/29/570950129.db2.gz JJPFJZAXMYVAOT-JOCHJYFZSA-N 0 0 390.439 4.538 50 30 GJEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Cl)cc1 ZINC000018195673 570951046 /nfs/dbraw/zinc/95/10/46/570951046.db2.gz RWYPYRQGQKLPBE-GOSISDBHSA-N 0 0 391.858 4.796 50 30 GJEARN Cc1oc(C2CCN(c3ncc(C#N)cc3Cl)CC2)nc1-c1ccccc1 ZINC000170642992 570964405 /nfs/dbraw/zinc/96/44/05/570964405.db2.gz FFTRXVKPJJMZMS-UHFFFAOYSA-N 0 0 378.863 4.954 50 30 GJEARN C#CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000083812551 570966756 /nfs/dbraw/zinc/96/67/56/570966756.db2.gz HXOABCPYNIAJJA-FQEVSTJZSA-N 0 0 389.436 4.523 50 30 GJEARN COc1ccc(CSc2sc(C(=O)c3ccccc3)c(N)c2C#N)cc1 ZINC000001402676 570981486 /nfs/dbraw/zinc/98/14/86/570981486.db2.gz CPKWRDZABPNAOO-UHFFFAOYSA-N 0 0 380.494 4.734 50 30 GJEARN CN(C)N1C(=O)C[C@@H](c2cccc(Cl)c2)C2=C1C[C@H](c1ccccc1)CC2=O ZINC000001430125 571002185 /nfs/dbraw/zinc/00/21/85/571002185.db2.gz GEDIGHQFKFPADZ-HKUYNNGSSA-N 0 0 394.902 4.533 50 30 GJEARN S=C1N=NC(c2cccc(Br)c2)N1N=Cc1ccc(Cl)cc1 ZINC000252607169 571007524 /nfs/dbraw/zinc/00/75/24/571007524.db2.gz GYWAYECSTAPADX-UHFFFAOYSA-N 0 0 393.697 4.532 50 30 GJEARN CCOc1ccccc1N[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012772176 571026059 /nfs/dbraw/zinc/02/60/59/571026059.db2.gz LFZSUNAGSIQEJD-AWEZNQCLSA-N 0 0 383.517 4.726 50 30 GJEARN COc1cccc(/C=C2/SC(=Nc3ccccc3)N(C(C)C)C2=O)c1OC ZINC000252620250 571026769 /nfs/dbraw/zinc/02/67/69/571026769.db2.gz MADKLKNSKZCTRI-CTNAHEIOSA-N 0 0 382.485 4.716 50 30 GJEARN COc1cccc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)c1OC ZINC000252622417 571033918 /nfs/dbraw/zinc/03/39/18/571033918.db2.gz NUWBPGZGELCIHP-NLUKZUHQSA-N 0 0 382.485 4.554 50 30 GJEARN CCN1C(=O)/C(=C\c2cc3c(cc2C)OCO3)SC1=Nc1cc(C)ccc1C ZINC000252623131 571034977 /nfs/dbraw/zinc/03/49/77/571034977.db2.gz OKTLDICZGBRMSO-YUUPNMBNSA-N 0 0 394.496 4.964 50 30 GJEARN CC[C@@H]1CSC(Nc2ccc(C(=O)C=Cc3ccc(OC)c(OC)c3)cc2)=N1 ZINC000004880804 529416612 /nfs/dbraw/zinc/41/66/12/529416612.db2.gz VEUBQPUOJHJVAV-OPGUWZMBSA-N 0 0 396.512 4.702 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccc([N+](=O)[O-])c1)OCO3 ZINC000018197433 210217008 /nfs/dbraw/zinc/21/70/08/210217008.db2.gz TUOUDXQVNNBGSX-FQEVSTJZSA-N 0 0 392.411 4.524 50 30 GJEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(C#N)c3)c2n1 ZINC000015913172 210179305 /nfs/dbraw/zinc/17/93/05/210179305.db2.gz GVQLHRVKGORFSB-UHFFFAOYSA-N 0 0 386.238 4.739 50 30 GJEARN COc1ccc(CN(C(=O)c2cccc(C#N)c2)[C@H](C)Cc2cccs2)cc1 ZINC000014903587 210132301 /nfs/dbraw/zinc/13/23/01/210132301.db2.gz NEUIFCXCSOMZDY-QGZVFWFLSA-N 0 0 390.508 4.902 50 30 GJEARN CN(C)c1ccc([C@@H](CNc2ncccc2C#N)c2c[nH]c3ccccc32)cc1 ZINC000012552858 209975342 /nfs/dbraw/zinc/97/53/42/209975342.db2.gz FIQKERYVENSXEY-OAQYLSRUSA-N 0 0 381.483 4.745 50 30 GJEARN N#Cc1ccccc1[S@](=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1 ZINC000008781689 209801334 /nfs/dbraw/zinc/80/13/34/209801334.db2.gz ZBCWGMVLNWXBFL-AREMUKBSSA-N 0 0 380.856 4.631 50 30 GJEARN O=C1C[C@H](c2cccc(F)c2F)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 ZINC000006820403 209693492 /nfs/dbraw/zinc/69/34/92/209693492.db2.gz RSZLOWYNMUDYAM-SMDDNHRTSA-N 0 0 387.813 4.623 50 30 GJEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc2ccccc2c1 ZINC000004739626 209520304 /nfs/dbraw/zinc/52/03/04/209520304.db2.gz MEGNBIYLGPUXFV-ZMOGYAJESA-N 0 0 385.427 4.997 50 30 GJEARN COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000004547063 209494981 /nfs/dbraw/zinc/49/49/81/209494981.db2.gz NADUQCROZYTGPH-JYFOCSDGSA-N 0 0 380.440 4.551 50 30 biogenic GJEARN C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccnc2c(C#N)cnn21 ZINC000003105330 209410935 /nfs/dbraw/zinc/41/09/35/209410935.db2.gz ONVKCTCBRHFRAU-QMMMGPOBSA-N 0 0 383.786 4.521 50 30 GJEARN N#Cc1ccc([C@@H](CCO)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000002530277 209367999 /nfs/dbraw/zinc/36/79/99/209367999.db2.gz RAPRKAGCTXENHH-XMMPIXPASA-N 0 0 398.462 4.520 50 30 GJEARN S=C1N=NC(c2ccc(Cl)cc2)N1N=Cc1ccc(Br)cc1 ZINC000002335260 209357380 /nfs/dbraw/zinc/35/73/80/209357380.db2.gz KOBOKDJGTWNSBU-GIJQJNRQSA-N 0 0 393.697 4.532 50 30 GJEARN O=C(Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002295083 209354413 /nfs/dbraw/zinc/35/44/13/209354413.db2.gz HUFIMYARSMSWCM-UHFFFAOYSA-N 0 0 396.234 4.703 50 30 GJEARN N#Cc1ccc(NC(=O)CCCCCCCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000002133733 209346873 /nfs/dbraw/zinc/34/68/73/209346873.db2.gz BUZSLWACJAJXRH-UHFFFAOYSA-N 0 0 388.471 4.738 50 30 GJEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccc2)CC1 ZINC000001472960 209330300 /nfs/dbraw/zinc/33/03/00/209330300.db2.gz RKRNBIHXAMSDCL-UHFFFAOYSA-N 0 0 395.510 4.557 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1sc(Cl)cc1Cl ZINC000001445447 209328648 /nfs/dbraw/zinc/32/86/48/209328648.db2.gz LTDQJIOYDUSQLJ-HNNXBMFYSA-N 0 0 386.300 4.586 50 30 GJEARN 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CCn1cc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1 ZINC000253534538 570445337 /nfs/dbraw/zinc/44/53/37/570445337.db2.gz PWQGLTOZXWPJJS-ILYQVXLNSA-N 0 0 394.559 4.789 50 30 GJEARN Cc1c(/C=C2/C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C ZINC000253534549 570445355 /nfs/dbraw/zinc/44/53/55/570445355.db2.gz SGZGWFBJNFOJSO-XAAVBKAUSA-N 0 0 392.543 4.823 50 30 GJEARN CN(CCC#N)C(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)c(C#N)c1 ZINC000127290235 570457248 /nfs/dbraw/zinc/45/72/48/570457248.db2.gz HHAJEVSHLLBBEA-UHFFFAOYSA-N 0 0 388.349 4.747 50 30 GJEARN Cc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CCC3)cc1 ZINC000005900224 570461136 /nfs/dbraw/zinc/46/11/36/570461136.db2.gz LEBDOVIYRRYSPU-FQEVSTJZSA-N 0 0 388.496 4.724 50 30 GJEARN Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000135643508 570471058 /nfs/dbraw/zinc/47/10/58/570471058.db2.gz IEHDXOQKCITCEQ-VMEUJQEFSA-N 0 0 396.575 4.695 50 30 GJEARN 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Cc1cccc(NC(=NS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)c1 ZINC000005658473 570679909 /nfs/dbraw/zinc/67/99/09/570679909.db2.gz QDHSENQCMAGPPC-UHFFFAOYSA-N 0 0 384.888 4.896 50 30 GJEARN C=CCN1C[C@@H](c2nc3ccccc3n2Cc2ccc3ccccc3c2)CC1=O ZINC000004386003 570726598 /nfs/dbraw/zinc/72/65/98/570726598.db2.gz DIDYVJAIFFZGRT-NRFANRHFSA-N 0 0 381.479 4.740 50 30 GJEARN N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1Cc1ccccc1 ZINC000007005666 570736474 /nfs/dbraw/zinc/73/64/74/570736474.db2.gz GCNLUJKSBRJVJH-UHFFFAOYSA-N 0 0 383.476 4.609 50 30 GJEARN C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 ZINC000001074412 570750266 /nfs/dbraw/zinc/75/02/66/570750266.db2.gz SYBKEZZUYRONCX-VWLOTQADSA-N 0 0 394.478 4.595 50 30 GJEARN COc1ccc([C@@H]2c3ccc4ncccc4c3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000001078361 570750561 /nfs/dbraw/zinc/75/05/61/570750561.db2.gz QLFDMIUARHUFIZ-JOCHJYFZSA-N 0 0 386.451 4.817 50 30 GJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 ZINC000003154711 570756707 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O=C1N/C(=N/N=C(\Cc2ccccc2)c2ccccc2)S[C@H]1c1ccccc1 ZINC000033247037 570857556 /nfs/dbraw/zinc/85/75/56/570857556.db2.gz WZBSNTFNJNRRLN-VQLSHFFXSA-N 0 0 385.492 4.594 50 30 GJEARN C=CCn1c(SCCC(=O)Nc2ccccc2F)nnc1C1CCCCC1 ZINC000032870824 570869053 /nfs/dbraw/zinc/86/90/53/570869053.db2.gz ARSVLSYGWMCNBV-UHFFFAOYSA-N 0 0 388.512 4.772 50 30 GJEARN Cc1cc(Br)cc(C)c1NC(=O)CSc1ccc(C#N)cc1 ZINC000102992262 570873468 /nfs/dbraw/zinc/87/34/68/570873468.db2.gz FALYDRZIJFHXDG-UHFFFAOYSA-N 0 0 375.291 4.668 50 30 GJEARN C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)c1ccccc1 ZINC000005725900 570903859 /nfs/dbraw/zinc/90/38/59/570903859.db2.gz QBGUIDVVWGKQRA-UHFFFAOYSA-N 0 0 398.919 4.705 50 30 GJEARN Cc1c(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cnn1C ZINC000105262590 570919800 /nfs/dbraw/zinc/91/98/00/570919800.db2.gz YXWCFPYLJKIHKI-JQPWZSEQSA-N 0 0 390.531 4.765 50 30 biogenic GJEARN CCCCc1ccc(/N=C2/c3ccccc3N(CN3CCCCC3)C2=O)cc1 ZINC000105491832 570926773 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CC(C)(C)c1cc(NC(=O)CON=Cc2ccccc2)c(O)c(C(C)(C)C)c1 ZINC000252588882 570997664 /nfs/dbraw/zinc/99/76/64/570997664.db2.gz AFNNQEJHKVBEOK-UHFFFAOYSA-N 0 0 382.504 4.976 50 30 GJEARN CCOc1cc(C=NNc2nc3ccccc3s2)cc(Br)c1O ZINC000252592353 571001023 /nfs/dbraw/zinc/00/10/23/571001023.db2.gz BEUQMERLTOMYPO-UHFFFAOYSA-N 0 0 392.278 4.609 50 30 GJEARN CCc1ccc(NC(=NCc2ccncc2)NC(=O)c2cccc(Cl)c2)cc1 ZINC000045940354 571001334 /nfs/dbraw/zinc/00/13/34/571001334.db2.gz WSAOOPXZXZBPIC-UHFFFAOYSA-N 0 0 392.890 4.505 50 30 GJEARN N#Cc1cc(Oc2ccccc2-c2nc3ccccc3o2)c([N+](=O)[O-])cc1C#N ZINC000001427761 571001567 /nfs/dbraw/zinc/00/15/67/571001567.db2.gz QZVIJAOGSWQTNB-UHFFFAOYSA-N 0 0 382.335 4.939 50 30 GJEARN CCOc1cc(C=NN=c2[nH]c3ccccc3s2)c(Br)cc1O ZINC000252602176 571005771 /nfs/dbraw/zinc/00/57/71/571005771.db2.gz FGDMYJGVKNYOPE-UHFFFAOYSA-N 0 0 392.278 4.609 50 30 GJEARN CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)cc(Cl)c1O ZINC000252608842 571008960 /nfs/dbraw/zinc/00/89/60/571008960.db2.gz HNWKFGBQGSIYTL-SKCGTWTRSA-N 0 0 388.876 4.678 50 30 GJEARN N#Cc1cccnc1Oc1ccccc1NCc1cc(Cl)cc2c1OCOC2 ZINC000084506993 571019981 /nfs/dbraw/zinc/01/99/81/571019981.db2.gz AOYVOMMYICECGN-UHFFFAOYSA-N 0 0 393.830 4.878 50 30 GJEARN C=CCNc1nc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cs1 ZINC000007780396 571037642 /nfs/dbraw/zinc/03/76/42/571037642.db2.gz DZHABOJCFCVYGE-LJQANCHMSA-N 0 0 378.453 4.522 50 30 GJEARN COc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1OC ZINC000007906200 230858513 /nfs/dbraw/zinc/85/85/13/230858513.db2.gz DEDXVXSZDGYBBW-ZHACJKMWSA-N 0 0 380.419 4.542 50 30 GJEARN Cn1ncc(C#N)c1NC(=O)c1oc2ccccc2c1CSC1CCCCC1 ZINC000014200685 210110659 /nfs/dbraw/zinc/11/06/59/210110659.db2.gz ZZSULPTWHQNAAI-UHFFFAOYSA-N 0 0 394.500 4.856 50 30 GJEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N(C)Cc1ccc(Cl)cc1Cl ZINC000012852976 210019337 /nfs/dbraw/zinc/01/93/37/210019337.db2.gz WQJDQQQLRDKOLF-UHFFFAOYSA-N 0 0 388.254 4.829 50 30 GJEARN COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000012760749 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/nfs/dbraw/zinc/96/80/03/518968003.db2.gz PDSHTVSJBOGNNI-UHFFFAOYSA-N 0 0 388.876 4.734 50 30 GJEARN C=CCOc1cccc2c1cc(C(=O)NCC(C)C)n2Cc1cc(F)ccc1F ZINC000035927868 519064651 /nfs/dbraw/zinc/06/46/51/519064651.db2.gz OKEGZNUMXWTUMW-UHFFFAOYSA-N 0 0 398.453 4.918 50 30 GJEARN C=CCSc1nnc(-c2c[nH]c3ccccc32)n1-c1cc(OC)ccc1OC ZINC000006714908 519084017 /nfs/dbraw/zinc/08/40/17/519084017.db2.gz QNHVHSAXWRDRCV-UHFFFAOYSA-N 0 0 392.484 4.711 50 30 GJEARN C=CCn1c(=O)c2ccccc2nc1SCc1ccc(OC(F)(F)F)cc1 ZINC000002970195 519160498 /nfs/dbraw/zinc/16/04/98/519160498.db2.gz PVBJFUDWSKBGJQ-UHFFFAOYSA-N 0 0 392.402 4.773 50 30 GJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(OCC)cc3)o2)c1C ZINC000005170002 519170977 /nfs/dbraw/zinc/17/09/77/519170977.db2.gz YUQBZLZRMCOXFH-UHFFFAOYSA-N 0 0 397.500 4.715 50 30 GJEARN C=CCn1c2nc(-c3ccc(CC)s3)cc(C(F)(F)F)c2c(=O)[nH]c1=S ZINC000020605580 519269009 /nfs/dbraw/zinc/26/90/09/519269009.db2.gz KRGYOJHXGTYORJ-UHFFFAOYSA-N 0 0 397.447 4.950 50 30 GJEARN C=C[C@@H](C)NC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC ZINC000100731871 519294057 /nfs/dbraw/zinc/29/40/57/519294057.db2.gz NFSOZSPQTXNEJG-SJORKVTESA-N 0 0 386.675 4.714 50 30 GJEARN CCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)[C@@H](O)c1ccccc1 ZINC000070665136 519982231 /nfs/dbraw/zinc/98/22/31/519982231.db2.gz IACUXSHHRCNDBX-YADHBBJMSA-N 0 0 391.552 4.689 50 30 biogenic GJEARN CCCCCCCNC(=O)[C@@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1 ZINC000102838350 520053335 /nfs/dbraw/zinc/05/33/35/520053335.db2.gz YGXQWVGEKOJOTQ-LJQANCHMSA-N 0 0 398.526 4.586 50 30 GJEARN CCCCCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003039878 520063955 /nfs/dbraw/zinc/06/39/55/520063955.db2.gz YPGRWGAZDGDYEU-OQKWZONESA-N 0 0 388.533 4.657 50 30 GJEARN CCCCCCOc1ccccc1/C=C1/C(=O)ON=C1c1cccc([N+](=O)[O-])c1 ZINC000020071749 520108788 /nfs/dbraw/zinc/10/87/88/520108788.db2.gz AYWDZKIHXFYSAI-XDJHFCHBSA-N 0 0 394.427 4.898 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000019901584 520494016 /nfs/dbraw/zinc/49/40/16/520494016.db2.gz DTJZUQNFZWKBNY-OAQYLSRUSA-N 0 0 381.516 4.977 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1 ZINC000020068913 520498521 /nfs/dbraw/zinc/49/85/21/520498521.db2.gz IWJLAKGCKMIQHG-WMZHIEFXSA-N 0 0 387.479 4.611 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2ccccc2c1 ZINC000020026827 520504343 /nfs/dbraw/zinc/50/43/43/520504343.db2.gz JKAPODGJALZFTF-JOCHJYFZSA-N 0 0 395.458 4.971 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc2ccccc21 ZINC000097062809 520504765 /nfs/dbraw/zinc/50/47/65/520504765.db2.gz RXRCFSXZRZYGQY-JOCHJYFZSA-N 0 0 395.458 4.971 50 30 GJEARN CCN(CC)C(=O)O[C@H]1C=CC(=O)[C@@](C)(c2ccc(-c3ccccc3)cc2)O1 ZINC000071769394 520515320 /nfs/dbraw/zinc/51/53/20/520515320.db2.gz OGXAIHHSEWGHHJ-FYYLOGMGSA-N 0 0 379.456 4.529 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102488966 520555874 /nfs/dbraw/zinc/55/58/74/520555874.db2.gz SXCKMXHQHGRCOG-LFVOPCPISA-N 0 0 399.874 4.570 50 30 GJEARN CCCCOC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000027548799 520725187 /nfs/dbraw/zinc/72/51/87/520725187.db2.gz FMEVWSQIWXOODB-UHFFFAOYSA-N 0 0 383.831 4.585 50 30 biogenic GJEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc3ccccc32)C2=C(CCCC2=O)N1 ZINC000019898414 520816027 /nfs/dbraw/zinc/81/60/27/520816027.db2.gz ZIFXIGPCCUGMGV-QFIPXVFZSA-N 0 0 375.468 4.759 50 30 GJEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019855518 520819634 /nfs/dbraw/zinc/81/96/34/520819634.db2.gz NCYLXMPRWGDVFU-NRFANRHFSA-N 0 0 394.515 4.562 50 30 GJEARN CC1CC[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4ccccc4o2)O3)CC1 ZINC000013735530 521022533 /nfs/dbraw/zinc/02/25/33/521022533.db2.gz AECJGBKHFURGOP-XKZIYDEJSA-N 0 0 389.451 4.987 50 30 biogenic GJEARN O=C(OCC#CCSc1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1 ZINC000004698942 534553181 /nfs/dbraw/zinc/55/31/81/534553181.db2.gz MNLYDAQDJRAMFU-UHFFFAOYSA-N 0 0 377.421 4.701 50 30 GJEARN COc1cc(/C=C2\C(=O)ON=C2c2ccc(C)cc2)ccc1OCc1ccccc1 ZINC000013896009 521962521 /nfs/dbraw/zinc/96/25/21/521962521.db2.gz SURSGXSZEVEMTI-STZFKDTASA-N 0 0 399.446 4.927 50 30 GJEARN CN(Cc1ccc(Cl)s1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12 ZINC000032502545 523233377 /nfs/dbraw/zinc/23/33/77/523233377.db2.gz AEUKDCGGMGBBBW-JXMROGBWSA-N 0 0 383.904 4.942 50 30 GJEARN COc1ccc(C(=O)/C(=C/c2ccco2)c2nc3ccccc3o2)cc1OC ZINC000009530698 523536508 /nfs/dbraw/zinc/53/65/08/523536508.db2.gz VTYQKULRNXVFRR-SSZFMOIBSA-N 0 0 375.380 4.862 50 30 GJEARN COc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 ZINC000033409445 523544492 /nfs/dbraw/zinc/54/44/92/523544492.db2.gz GTOBVTXWKODOJU-KAMYIIQDSA-N 0 0 381.435 4.839 50 30 GJEARN COc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C)cc3)cc2[N+](=O)[O-])cc1 ZINC000001424897 523774323 /nfs/dbraw/zinc/77/43/23/523774323.db2.gz LFNHXJDDPXEPNZ-OEAKJJBVSA-N 0 0 390.395 4.882 50 30 GJEARN Cc1cccc(NC(=S)N/N=C/c2ccc(OCc3ccccc3)cc2)c1 ZINC000000731252 534746819 /nfs/dbraw/zinc/74/68/19/534746819.db2.gz MVFRPUNZQOSEAM-HZHRSRAPSA-N 0 0 375.497 4.895 50 30 GJEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 ZINC000019772446 524007091 /nfs/dbraw/zinc/00/70/91/524007091.db2.gz FAYAZYOTHWAQFX-RBZFPXEDSA-N 0 0 385.529 4.718 50 30 GJEARN COc1ccccc1/C=C1\Oc2cc(OC(=O)/C=C/c3ccccc3)ccc2C1=O ZINC000012662570 524322595 /nfs/dbraw/zinc/32/25/95/524322595.db2.gz ACSYGHDAPDSXEB-TZOKSIDISA-N 0 0 398.414 4.930 50 30 biogenic GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000102801980 524531688 /nfs/dbraw/zinc/53/16/88/524531688.db2.gz ZFMLLOQIIQSNPX-JBCNATCCSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1ccc(Cn2cccc2/C=N/NC(=S)Nc2ccc(C)c(C)c2)cc1 ZINC000003048637 524771933 /nfs/dbraw/zinc/77/19/33/524771933.db2.gz UTDKGHOMMWZWMX-OEAKJJBVSA-N 0 0 376.529 4.782 50 30 GJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102529115 524919164 /nfs/dbraw/zinc/91/91/64/524919164.db2.gz YLIAEYFHSTYAFL-JBCNATCCSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1ccccc1[C@H]1CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccccc2Cl)C1 ZINC000016995944 525434136 /nfs/dbraw/zinc/43/41/36/525434136.db2.gz YSMYZLOGZSIYAB-SPLOXXLWSA-N 0 0 390.874 4.656 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(F)c1)c1ccccc1 ZINC000015722491 526268895 /nfs/dbraw/zinc/26/88/95/526268895.db2.gz PVAFPWARQMSWJG-NRFANRHFSA-N 0 0 387.410 4.604 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000005595933 526269377 /nfs/dbraw/zinc/26/93/77/526269377.db2.gz PVLZHQSWBMYUJN-QGZVFWFLSA-N 0 0 399.855 4.773 50 30 GJEARN Cc1csc(Oc2ccc(NC(=O)c3cc([N+](=O)[O-])cnc3C)cc2F)n1 ZINC000328594556 526396517 /nfs/dbraw/zinc/39/65/17/526396517.db2.gz UCKSDJQRPQKDJJ-UHFFFAOYSA-N 0 0 388.380 4.631 50 30 GJEARN O=C(OCC#CCSc1nc2ccccc2s1)c1cc2ccccc2o1 ZINC000002261174 526415989 /nfs/dbraw/zinc/41/59/89/526415989.db2.gz CFHGCMRHPAZKSS-UHFFFAOYSA-N 0 0 379.462 4.995 50 30 GJEARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccnc1 ZINC000018136385 526795523 /nfs/dbraw/zinc/79/55/23/526795523.db2.gz BHBYSYDXGUUKIW-DEOSSOPVSA-N 0 0 395.462 4.902 50 30 GJEARN Clc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1Cl ZINC000019790552 526939339 /nfs/dbraw/zinc/93/93/39/526939339.db2.gz QAIIMHSMRAHPMJ-WSDLNYQXSA-N 0 0 382.722 4.799 50 30 GJEARN O=C1C(=NN=c2[nH]c3ccccc3s2)C(c2ccccc2)=NN1c1ccccc1 ZINC000100507800 526949775 /nfs/dbraw/zinc/94/97/75/526949775.db2.gz UVCBWYUJMBOCRB-GFMRDNFCSA-N 0 0 397.463 4.515 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000102604087 526956548 /nfs/dbraw/zinc/95/65/48/526956548.db2.gz HIRCYUDYNXKCEM-YDJIHCHBSA-N 0 0 389.838 4.966 50 30 GJEARN O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cc2c(cc1Cl)OCO2 ZINC000015015636 527040979 /nfs/dbraw/zinc/04/09/79/527040979.db2.gz RZMSCIHOXHBQQS-UUASQNMZSA-N 0 0 393.251 4.614 50 30 GJEARN O=C1N/C(=N\N=C\c2ccccc2Cl)S/C1=C\c1ccccc1Cl ZINC000014922330 527043534 /nfs/dbraw/zinc/04/35/34/527043534.db2.gz IIVWQWHDGFVTDW-ZMSCOZPXSA-N 0 0 376.268 4.587 50 30 GJEARN O=C(/C=C/c1ccccc1OCc1ccccn1)c1ccc2c(c1)OCCCO2 ZINC000024929584 527636851 /nfs/dbraw/zinc/63/68/51/527636851.db2.gz OQQQOHRQTVSIDL-PKNBQFBNSA-N 0 0 387.435 4.718 50 30 GJEARN FC(F)(F)c1ccccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 ZINC000012561006 527686893 /nfs/dbraw/zinc/68/68/93/527686893.db2.gz RKVOPXLPFFUWDS-ZMOGYAJESA-N 0 0 381.829 4.511 50 30 GJEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 ZINC000000758099 528083543 /nfs/dbraw/zinc/08/35/43/528083543.db2.gz XPVPHQJRVKNJQO-QFIPXVFZSA-N 0 0 391.442 4.537 50 30 GJEARN CCN(Cc1noc(C2CCC2)n1)C(=O)c1ccc(-c2ccccc2C#N)cc1 ZINC000426734003 528894915 /nfs/dbraw/zinc/89/49/15/528894915.db2.gz LEZNQBRBVYPSTH-UHFFFAOYSA-N 0 0 386.455 4.538 50 30 GJEARN COC(=O)c1ccc(N2[C@]3(C#N)CCCC[C@@H]3C[C@@H]3CCCC[C@]32C#N)cc1 ZINC000002227659 536738400 /nfs/dbraw/zinc/73/84/00/536738400.db2.gz QFDDWPDUHMHVIP-YDLSIGKMSA-N 0 0 377.488 4.588 50 30 GJEARN CCc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2cccnc2)c1 ZINC000046127775 570210541 /nfs/dbraw/zinc/21/05/41/570210541.db2.gz JAOKEADOMIRYRA-UHFFFAOYSA-N 0 0 392.890 4.696 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000000811251 570224366 /nfs/dbraw/zinc/22/43/66/570224366.db2.gz YVMHMCPOQPKZIN-KRWDZBQOSA-N 0 0 394.298 4.770 50 30 GJEARN CCCC[C@@H]1S/C(=N\N=C\c2cccs2)N(Cc2ccc(F)cc2)C1=O ZINC000051367017 570238815 /nfs/dbraw/zinc/23/88/15/570238815.db2.gz OMTCQJITTBMBGB-ILZOBUCISA-N 0 0 389.521 4.912 50 30 GJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000001129710 570245193 /nfs/dbraw/zinc/24/51/93/570245193.db2.gz CUMQTBBCRKWYIO-LHSJRXKWSA-N 0 0 397.496 4.654 50 30 GJEARN C=CCn1c(=O)c2c3c(sc2nc1SCc1ccccc1F)CCCC3 ZINC000000731762 570250450 /nfs/dbraw/zinc/25/04/50/570250450.db2.gz JZBHCVXVKITFSC-UHFFFAOYSA-N 0 0 386.517 4.954 50 30 GJEARN C=C1CC2(C[C@@H](c3ccccc3OC)O[C@H](c3ccccc3OC)C2)OC1=O ZINC000001613093 570252221 /nfs/dbraw/zinc/25/22/21/570252221.db2.gz ONBOURZBYMXYJY-SFTDATJTSA-N 0 0 380.440 4.539 50 30 GJEARN C=CCOc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1OCC ZINC000002081171 570252427 /nfs/dbraw/zinc/25/24/27/570252427.db2.gz RQARMSPEYGVGBL-ATVHPVEESA-N 0 0 383.831 4.648 50 30 GJEARN CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C#N)c1 ZINC000049004982 570257152 /nfs/dbraw/zinc/25/71/52/570257152.db2.gz JHXDVHPQKIFFKN-IBGZPJMESA-N 0 0 399.498 4.958 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000000719750 570303376 /nfs/dbraw/zinc/30/33/76/570303376.db2.gz MRWBTWFATINAKT-UYAOXDASSA-N 0 0 399.284 4.768 50 30 GJEARN CCOc1ccc(/C=C/c2nc(C#N)c(NCc3ccc(OC)cc3)o2)cc1 ZINC000004839207 570306927 /nfs/dbraw/zinc/30/69/27/570306927.db2.gz KKWWTEAGPNEPBH-MDWZMJQESA-N 0 0 375.428 4.736 50 30 GJEARN Cc1sc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000014596017 570319546 /nfs/dbraw/zinc/31/95/46/570319546.db2.gz KRGKXQDQRQDACM-UHFFFAOYSA-N 0 0 398.488 4.633 50 30 GJEARN CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)cc2)C2=C1CC(C)(C)CC2=O ZINC000000780215 570324086 /nfs/dbraw/zinc/32/40/86/570324086.db2.gz ZAMVYDAOTRXWSR-UHFFFAOYSA-N 0 0 379.500 4.708 50 30 GJEARN CC1(C)CN(c2ccc(C(=O)/C=C/c3cccc(Br)c3)cc2)C1=O ZINC000004084667 570356959 /nfs/dbraw/zinc/35/69/59/570356959.db2.gz SYLOXJZMKIBDGA-IZZDOVSWSA-N 0 0 384.273 4.718 50 30 GJEARN CCC[C@@H]1S/C(=N/N=C/c2ccc(C)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004909540 570362064 /nfs/dbraw/zinc/36/20/64/570362064.db2.gz MZYWPTPPLHUUFS-PPPMLJSVSA-N 0 0 395.528 4.638 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc(CC)cc1 ZINC000004918272 570365515 /nfs/dbraw/zinc/36/55/15/570365515.db2.gz CZIXKSOTBAPGDL-GMAHTHKFSA-N 0 0 378.468 4.577 50 30 GJEARN CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118934156 570368984 /nfs/dbraw/zinc/36/89/84/570368984.db2.gz ZZCLFVCHZVPTRZ-FYBSCVPCSA-N 0 0 396.575 4.869 50 30 GJEARN N=C(NOC(=O)c1cc(Cl)cc(Cl)c1)c1c(Cl)cccc1Cl ZINC000004391729 570373479 /nfs/dbraw/zinc/37/34/79/570373479.db2.gz NDNQTPJEIWXEDG-UHFFFAOYSA-N 0 0 378.042 4.778 50 30 GJEARN CC(C)c1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000004435979 570375412 /nfs/dbraw/zinc/37/54/12/570375412.db2.gz LHTWNFFHKVQQEF-HRAATJIYSA-N 0 0 390.512 4.879 50 30 GJEARN CCCN(CCC)c1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000032777914 570394783 /nfs/dbraw/zinc/39/47/83/570394783.db2.gz GDWGAJCJDYNIHL-YRNVUSSQSA-N 0 0 378.472 4.540 50 30 GJEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccc(O)c(C)c2C)c2ccccc2)cc1 ZINC000004746860 570401780 /nfs/dbraw/zinc/40/17/80/570401780.db2.gz CGLDIOQFVKMXNJ-UHFFFAOYSA-N 0 0 394.496 4.565 50 30 GJEARN COc1cc(C(=O)/C=C/c2csc(-c3ccccn3)n2)ccc1OC(F)F ZINC000040139741 570409839 /nfs/dbraw/zinc/40/98/39/570409839.db2.gz XKVXVGXLLYTJGE-VOTSOKGWSA-N 0 0 388.395 4.711 50 30 GJEARN CC(C)(C)c1ccc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)cc1 ZINC000239174045 570428455 /nfs/dbraw/zinc/42/84/55/570428455.db2.gz PEMLYUKDSUYUQI-UHFFFAOYSA-N 0 0 392.572 5.711 50 30 GJEARN CC(=O)Nc1ccc(NC(=C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1 ZINC000100744339 570437359 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Cc1nnc(Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c(C#N)c1C ZINC000012540863 570840784 /nfs/dbraw/zinc/84/07/84/570840784.db2.gz ITCDGVKUJPKSRA-UHFFFAOYSA-N 0 0 386.333 4.964 50 30 GJEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(-n2cccn2)nc1 ZINC000012545810 570847111 /nfs/dbraw/zinc/84/71/11/570847111.db2.gz JDSOBEWJUHQLFD-UHFFFAOYSA-N 0 0 397.463 4.542 50 30 GJEARN Cc1noc(/C=C/c2cn(Cc3ccccc3C#N)c3ccccc23)c1[N+](=O)[O-] ZINC000007467958 570847083 /nfs/dbraw/zinc/84/70/83/570847083.db2.gz MTKLWTKBYQGFQO-ZHACJKMWSA-N 0 0 384.395 4.936 50 30 GJEARN COc1cc(CN=Nc2ncnc3ccccc32)ccc1OCc1ccccc1 ZINC000004536870 570847237 /nfs/dbraw/zinc/84/72/37/570847237.db2.gz ANUKIMOENPUSKX-VULFUBBASA-N 0 0 384.439 4.663 50 30 GJEARN CC/N=C1\S/C(=C\c2ccc(N3Cc4ccccc4C3)cc2)C(=O)N1CC ZINC000103543062 570886193 /nfs/dbraw/zinc/88/61/93/570886193.db2.gz LXAYHSDRNJLGRR-JDJFWADASA-N 0 0 377.513 4.519 50 30 GJEARN CC/N=C1\S/C(=C/c2ccccc2OCc2cccc(F)c2)C(=O)N1CC ZINC000103683566 570887669 /nfs/dbraw/zinc/88/76/69/570887669.db2.gz 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CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000004692863 209511374 /nfs/dbraw/zinc/51/13/74/209511374.db2.gz HXLOJARTMXRFKR-IBGZPJMESA-N 0 0 387.907 4.896 50 30 GJEARN CC(C)CC1CC(=O)C(=CNc2cccc(OC(F)(F)C(F)F)c2)C(=O)C1 ZINC000002534730 209369245 /nfs/dbraw/zinc/36/92/45/209369245.db2.gz NHYAPBBXFQVQIP-UHFFFAOYSA-N 0 0 387.373 4.813 50 30 GJEARN C[C@@H]1CCc2c(sc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)c2C#N)C1 ZINC000002737314 209381698 /nfs/dbraw/zinc/38/16/98/209381698.db2.gz PRNHJYZWDYAFPM-ZCFIWIBFSA-N 0 0 386.345 4.692 50 30 GJEARN Cc1cc2oc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc(=O)c2cc1Cl ZINC000002340050 209357173 /nfs/dbraw/zinc/35/71/73/209357173.db2.gz GBRQGSSBKQZVEW-UHFFFAOYSA-N 0 0 398.871 4.819 50 30 GJEARN Cc1cccn2c(=O)c(/C=N/c3ccccc3F)c(Nc3ccccc3F)nc12 ZINC000002306251 209355689 /nfs/dbraw/zinc/35/56/89/209355689.db2.gz WFMAHVCHDRFEMH-DHRITJCHSA-N 0 0 390.393 4.775 50 30 GJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 ZINC000002066366 209345065 /nfs/dbraw/zinc/34/50/65/209345065.db2.gz RHXPKXNAUPNPPO-HXUWFJFHSA-N 0 0 385.479 4.773 50 30 GJEARN N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1c(F)cccc1F ZINC000001026257 209289961 /nfs/dbraw/zinc/28/99/61/209289961.db2.gz XKDZYTKPWWVFSO-UHFFFAOYSA-N 0 0 387.436 4.691 50 30 GJEARN CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000000849070 209271893 /nfs/dbraw/zinc/27/18/93/209271893.db2.gz UMKWOXSCTDXNSH-LJQANCHMSA-N 0 0 392.480 4.909 50 30 GJEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CCC2 ZINC000000689987 209260813 /nfs/dbraw/zinc/26/08/13/209260813.db2.gz FGDMJQHBTHUDPW-JOCHJYFZSA-N 0 0 390.458 4.741 50 30 GJEARN COc1ccc2cc(C(=O)Nc3ccccc3)/c(=N/c3cccc(C#N)c3)oc2c1 ZINC000000652152 209255741 /nfs/dbraw/zinc/25/57/41/209255741.db2.gz HAQZYBUWNPUKAG-PNHLSOANSA-N 0 0 395.418 4.798 50 30 GJEARN COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1OC(C)=O ZINC000000669870 209256335 /nfs/dbraw/zinc/25/63/35/209256335.db2.gz QODHKDZVPWBRFU-DJKKODMXSA-N 0 0 382.641 4.787 50 30 GJEARN C=CCN1C(=O)/C(=C\c2ccc(-c3nc4ccccc4s3)o2)SC1=S ZINC000007156131 209190991 /nfs/dbraw/zinc/19/09/91/209190991.db2.gz JUODQSODSXTQIC-XNTDXEJSSA-N 0 0 384.507 4.944 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1 ZINC000000853782 203859431 /nfs/dbraw/zinc/85/94/31/203859431.db2.gz VXGKUISGXXQKDR-CVDCTZTESA-N 0 0 387.479 4.530 50 30 GJEARN O=C1c2ccccc2N[C@@H](c2cccc([N+](=O)[O-])c2)N1N=C1CCCCCC1 ZINC000001426352 203907230 /nfs/dbraw/zinc/90/72/30/203907230.db2.gz WTWZLIXUSAEWHQ-HXUWFJFHSA-N 0 0 378.432 4.872 50 30 GJEARN Cc1ccc(Oc2ccccc2-c2csc(NC3=NCCCN3)n2)c(C)c1 ZINC000003938976 204023105 /nfs/dbraw/zinc/02/31/05/204023105.db2.gz TYBHXIFFPVFXQW-UHFFFAOYSA-N 0 0 378.501 4.790 50 30 investigational GJEARN COCCCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1 ZINC000004241921 204034029 /nfs/dbraw/zinc/03/40/29/204034029.db2.gz UVWYVBGFMLXGEG-UHFFFAOYSA-N 0 0 398.919 4.799 50 30 GJEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N4CCCCCC4)o3)S2)cc1 ZINC000004704729 204066524 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GJEARN CN(C)c1nc(/C=C/C(=O)c2ccc(F)cc2)c(Cl)n1-c1ccc(F)cc1 ZINC000005836646 204153240 /nfs/dbraw/zinc/15/32/40/204153240.db2.gz RHEFQPMYVBDQGW-VAWYXSNFSA-N 0 0 387.817 4.766 50 30 GJEARN O=C(C=C1NCCc2cc3c(cc21)OCCCO3)c1cc(Cl)cc(Cl)c1 ZINC000005424041 204132463 /nfs/dbraw/zinc/13/24/63/204132463.db2.gz RWHDXXCSXNXBHF-BOPFTXTBSA-N 0 0 390.266 4.524 50 30 GJEARN COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCC(C)C)cc3)S2)cc1 ZINC000005461971 204134891 /nfs/dbraw/zinc/13/48/91/204134891.db2.gz LQIIFMZOFQITAG-UNOMPAQXSA-N 0 0 382.485 4.622 50 30 GJEARN CC(=O)N(c1nc(COc2ccccc2C#N)cs1)c1ccc(F)cc1F ZINC000006590609 204185763 /nfs/dbraw/zinc/18/57/63/204185763.db2.gz BYXPWDBDFUCREX-UHFFFAOYSA-N 0 0 385.395 4.557 50 30 GJEARN Cc1cc(S[C@@H](C)C(=O)N2CCCCCC2)n2c3ccccc3nc2c1C#N ZINC000007095402 204233048 /nfs/dbraw/zinc/23/30/48/204233048.db2.gz VFNAFZLQUMSDJG-INIZCTEOSA-N 0 0 392.528 4.551 50 30 GJEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(C)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000008687176 204283340 /nfs/dbraw/zinc/28/33/40/204283340.db2.gz MZYWPTPPLHUUFS-MJHJUBQXSA-N 0 0 395.528 4.638 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(OC)c1 ZINC000008969772 204293610 /nfs/dbraw/zinc/29/36/10/204293610.db2.gz TZJDEYUHGAANOL-OAQYLSRUSA-N 0 0 393.483 4.854 50 30 GJEARN Cc1oc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(C#N)c1C ZINC000008983175 204296014 /nfs/dbraw/zinc/29/60/14/204296014.db2.gz DABQXYDKDZLSKB-UHFFFAOYSA-N 0 0 389.786 4.566 50 30 GJEARN Cc1cc(C)c2c(n1)sc(C(=O)Nc1sccc1C#N)c2-n1cccc1 ZINC000008395774 204275910 /nfs/dbraw/zinc/27/59/10/204275910.db2.gz GPDCICVJUKUZEK-UHFFFAOYSA-N 0 0 378.482 4.889 50 30 GJEARN COc1ccc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc1 ZINC000008468864 204276773 /nfs/dbraw/zinc/27/67/73/204276773.db2.gz RFKMIRPEJYFTGD-HXUWFJFHSA-N 0 0 385.463 4.633 50 30 GJEARN CCc1ccc([C@H](NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c2cccs2)cc1 ZINC000010447605 204334691 /nfs/dbraw/zinc/33/46/91/204334691.db2.gz NTZANOKXKKNFPR-ZHRRBRCNSA-N 0 0 390.508 4.855 50 30 GJEARN CC(=O)N[C@H](CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(C)cc1 ZINC000011328860 204345225 /nfs/dbraw/zinc/34/52/25/204345225.db2.gz LWCBQHOFRLJZMX-XMMPIXPASA-N 0 0 398.462 4.707 50 30 GJEARN COc1cc([C@H](C#N)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)ccc1O ZINC000013153782 204484502 /nfs/dbraw/zinc/48/45/02/204484502.db2.gz LDPSJDUBOPDQBV-YADHBBJMSA-N 0 0 383.451 4.817 50 30 GJEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000018323061 204621859 /nfs/dbraw/zinc/62/18/59/204621859.db2.gz HSSDNPOFLRIBPT-NRFANRHFSA-N 0 0 394.471 4.631 50 30 GJEARN CCOc1cc(C#N)cc(Cl)c1OC(=O)c1cc(C)nc2cc(F)ccc21 ZINC000031884453 211938741 /nfs/dbraw/zinc/93/87/41/211938741.db2.gz MVNYVWWNYBUHFA-UHFFFAOYSA-N 0 0 384.794 4.825 50 30 GJEARN C=CCN1c2cc(C(=O)NCCC(C)C)ccc2Sc2ccccc2C1=O ZINC000003040725 204840990 /nfs/dbraw/zinc/84/09/90/204840990.db2.gz YEFUMFTWAMQNHA-UHFFFAOYSA-N 0 0 380.513 4.760 50 30 GJEARN N#Cc1ccc(COCC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)cc1 ZINC000077191705 205033181 /nfs/dbraw/zinc/03/31/81/205033181.db2.gz GUKQZZYGNCYASH-UHFFFAOYSA-N 0 0 383.879 4.672 50 30 GJEARN N#Cc1cccc(OCCCCC(=O)Nc2ccccc2OC(F)(F)F)c1 ZINC000078875778 205375792 /nfs/dbraw/zinc/37/57/92/205375792.db2.gz RALYUTLHTBCZDM-UHFFFAOYSA-N 0 0 378.350 4.645 50 30 GJEARN COc1ccc(CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)cc1 ZINC000023053404 205968446 /nfs/dbraw/zinc/96/84/46/205968446.db2.gz MIVMPKNBGWFKHJ-UHFFFAOYSA-N 0 0 388.492 4.990 50 30 GJEARN CCSc1nnc(Sc2nc3c(c(C#N)c2C#N)CCCCCC3)s1 ZINC000225454849 206050364 /nfs/dbraw/zinc/05/03/64/206050364.db2.gz XQCXVMZBBPQUEL-UHFFFAOYSA-N 0 0 387.559 4.599 50 30 GJEARN C=CCN1C(=O)[C@@H](Cc2ccccc2C)S/C1=N\N=C\c1ccc(Cl)cc1 ZINC000002669204 211516862 /nfs/dbraw/zinc/51/68/62/211516862.db2.gz NNPQUHJBNDBINN-UHNOWLQGSA-N 0 0 397.931 4.711 50 30 GJEARN CCOc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1Br ZINC000036245272 210714011 /nfs/dbraw/zinc/71/40/11/210714011.db2.gz AKYHEWZPNNVQDT-UHFFFAOYSA-N 0 0 379.279 4.650 50 30 GJEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(C)cc1 ZINC000019841190 210302639 /nfs/dbraw/zinc/30/26/39/210302639.db2.gz QPICUPSRBVYVGF-UHFFFAOYSA-N 0 0 399.494 4.977 50 30 GJEARN C=C(C)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O ZINC000008765142 221056867 /nfs/dbraw/zinc/05/68/67/221056867.db2.gz OEYDUMUKKGHWTH-LSFURLLWSA-N 0 0 375.424 4.758 50 30 biogenic GJEARN N#Cc1ccccc1NC(=O)CCSc1ncc(C(F)(F)F)cc1Cl ZINC000012819672 221237559 /nfs/dbraw/zinc/23/75/59/221237559.db2.gz MWCXFHIAUBBLMW-UHFFFAOYSA-N 0 0 385.798 4.746 50 30 GJEARN Cc1ccc(C)c(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c1 ZINC000064473878 136156829 /nfs/dbraw/zinc/15/68/29/136156829.db2.gz BCDCHSYUQRDQOY-UHFFFAOYSA-N 0 0 398.510 4.887 50 30 GJEARN CC(=O)C1=C(C(F)(F)F)N(c2ccccc2)C(=S)N[C@H]1c1ccccc1 ZINC000008429704 136195592 /nfs/dbraw/zinc/19/55/92/136195592.db2.gz JRTDDHKPTABBHQ-INIZCTEOSA-N 0 0 376.403 4.528 50 30 GJEARN COc1ccccc1C=C1Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O ZINC000012862724 533952047 /nfs/dbraw/zinc/95/20/47/533952047.db2.gz YKKIAZDLWJLKHE-QRVIBDJDSA-N 0 0 386.403 4.573 50 30 biogenic GJEARN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(C)cc1)c1ccccc1 ZINC000055190360 518459128 /nfs/dbraw/zinc/45/91/28/518459128.db2.gz PVTQCPABXCSJTP-LTWSARMESA-N 0 0 383.495 4.762 50 30 GJEARN C/C(=N\OCc1ccccc1)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O ZINC000101160960 518471944 /nfs/dbraw/zinc/47/19/44/518471944.db2.gz GLBRNZCSXNFRNY-JJIBRWJFSA-N 0 0 376.456 4.607 50 30 GJEARN C=CCN(CC=C)C(=O)c1csc(NC(=O)c2ccc(Cl)cc2Cl)n1 ZINC000040355798 518769703 /nfs/dbraw/zinc/76/97/03/518769703.db2.gz IFLDSTSUDGZFPZ-UHFFFAOYSA-N 0 0 396.299 4.516 50 30 GJEARN C=CCN1C(=O)/C(=C\c2ccc(OCCC(C)C)c(OC)c2)SC1=S ZINC000001103532 518832740 /nfs/dbraw/zinc/83/27/40/518832740.db2.gz WVHOOWWVGKMXIM-SFQUDFHCSA-N 0 0 377.531 4.507 50 30 GJEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)C2CCCC2)c1 ZINC000037601122 518901988 /nfs/dbraw/zinc/90/19/88/518901988.db2.gz QFKDWRKQOARZLO-UHFFFAOYSA-N 0 0 390.527 4.563 50 30 GJEARN C=CCNC(=O)N(Cc1ccccn1)c1ccc(Oc2cccc(C)c2C)nc1 ZINC000034898410 518902640 /nfs/dbraw/zinc/90/26/40/518902640.db2.gz PEBWHSIMEISUIX-UHFFFAOYSA-N 0 0 388.471 4.788 50 30 GJEARN C=CCOc1cccc(C(=O)N(CC)Cc2nc(-c3ccc(Cl)cc3)no2)c1 ZINC000005451014 519051547 /nfs/dbraw/zinc/05/15/47/519051547.db2.gz VYMVINWCNLPBFZ-UHFFFAOYSA-N 0 0 397.862 4.617 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cc(F)ccc2F)nnc1C1CCCCC1 ZINC000006313066 519212882 /nfs/dbraw/zinc/21/28/82/519212882.db2.gz YEWNJZDCLPZYDZ-UHFFFAOYSA-N 0 0 392.475 4.521 50 30 GJEARN C=CCn1c(SCC(=O)c2cc3ccccc3o2)nc2sc(C)cc2c1=O ZINC000005017281 519230822 /nfs/dbraw/zinc/23/08/22/519230822.db2.gz RZNWAFPYRRORQN-UHFFFAOYSA-N 0 0 396.493 4.674 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1ccccc1 ZINC000003363475 519232498 /nfs/dbraw/zinc/23/24/98/519232498.db2.gz CXYNHIPGSYYGKO-UHFFFAOYSA-N 0 0 375.906 4.821 50 30 GJEARN C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Cl)cc1 ZINC000001107340 519241545 /nfs/dbraw/zinc/24/15/45/519241545.db2.gz CDENDHUIAJFZPY-UHFFFAOYSA-N 0 0 386.864 4.985 50 30 GJEARN C=CCn1c2c(cccc2F)s/c1=N\C(=O)c1ccccc1Br ZINC000100877812 519260253 /nfs/dbraw/zinc/26/02/53/519260253.db2.gz IWHPHTQOBZJSDH-JZJYNLBNSA-N 0 0 391.265 4.532 50 30 GJEARN CCCC/N=C1\SCC(c2cc(C)n(CCc3ccccc3)c2C)=NN1C ZINC000005938775 519887374 /nfs/dbraw/zinc/88/73/74/519887374.db2.gz AUIJJAFGGMNXFP-FCQUAONHSA-N 0 0 382.577 4.886 50 30 GJEARN CCCCCCCCCC(=O)N(CC(=O)Nc1ccon1)C1CCCCC1 ZINC000102997581 519975505 /nfs/dbraw/zinc/97/55/05/519975505.db2.gz RPSFOPMWDZXDHW-UHFFFAOYSA-N 0 0 377.529 4.915 50 30 GJEARN CCCCCCCCOC(=O)c1nnsc1NC(=O)Nc1ccccc1 ZINC000101392494 520041368 /nfs/dbraw/zinc/04/13/68/520041368.db2.gz XJABFIDGTKNYDV-UHFFFAOYSA-N 0 0 376.482 4.699 50 30 GJEARN CCCCCCCNC(=O)C1CCN(c2ccc(-c3cccc(C)c3)nn2)CC1 ZINC000102256340 520053874 /nfs/dbraw/zinc/05/38/74/520053874.db2.gz IEFHLZLWQTZZFC-UHFFFAOYSA-N 0 0 394.563 4.755 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000102565356 520077546 /nfs/dbraw/zinc/07/75/46/520077546.db2.gz WAKJSDFXPQAWKO-NHFXJNLRSA-N 0 0 381.447 4.828 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000102801538 520077665 /nfs/dbraw/zinc/07/76/65/520077665.db2.gz GYPXUPXSJYMEGA-MRJHHRETSA-N 0 0 377.484 4.997 50 30 GJEARN CC/N=C1\S/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)N1CC ZINC000001101014 520207922 /nfs/dbraw/zinc/20/79/22/520207922.db2.gz LCAVNBGVMORNAJ-QFGKFHJGSA-N 0 0 384.476 4.717 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1 ZINC000020068916 520498096 /nfs/dbraw/zinc/49/80/96/520498096.db2.gz IWJLAKGCKMIQHG-CVDCTZTESA-N 0 0 387.479 4.611 50 30 GJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000013285536 520816154 /nfs/dbraw/zinc/81/61/54/520816154.db2.gz GLKUUYPOGPJOMM-IBGZPJMESA-N 0 0 387.907 4.896 50 30 GJEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019855508 520820342 /nfs/dbraw/zinc/82/03/42/520820342.db2.gz YNQKQKSPLBNSLS-NRFANRHFSA-N 0 0 394.515 4.562 50 30 GJEARN CCCCOc1ccc(/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC ZINC000005047916 520855692 /nfs/dbraw/zinc/85/56/92/520855692.db2.gz SUWASMQOYUCUJT-BKUYFWCQSA-N 0 0 396.439 4.667 50 30 biogenic,in-vitro GJEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)C)cc1)C2=O ZINC000009577306 521034021 /nfs/dbraw/zinc/03/40/21/521034021.db2.gz DMWWEKPFPYFCHR-OFNOZLENSA-N 0 0 380.440 4.757 50 30 GJEARN CCOC(=O)[C@@H](Cc1ccccc1)C(C)N=Nc1nc2ccccc2[nH]c1=S ZINC000005002585 521067504 /nfs/dbraw/zinc/06/75/04/521067504.db2.gz PJKVVNANRYYHGX-SGMWPGOQSA-N 0 0 394.500 4.502 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1cccc(Cl)c1 ZINC000033730339 521277099 /nfs/dbraw/zinc/27/70/99/521277099.db2.gz XXSKPTLOVGFCKT-TZIWHRDSSA-N 0 0 384.859 4.668 50 30 GJEARN CCSc1nncn1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1 ZINC000036611459 521799384 /nfs/dbraw/zinc/79/93/84/521799384.db2.gz ISEFMTISCFYQOJ-DNTJNYDQSA-N 0 0 397.287 4.751 50 30 GJEARN COc1cc(/C=C/C(=O)Nc2ccccc2Cc2ccccc2)ccc1OCC#N ZINC000007344644 521934709 /nfs/dbraw/zinc/93/47/09/521934709.db2.gz UKPMEJWRPHKDCQ-WYMLVPIESA-N 0 0 398.462 4.840 50 30 GJEARN COc1cc(/C=C/C(=O)OCc2ccc(Cl)c(Cl)c2)ccc1OCC#N ZINC000003352023 521936250 /nfs/dbraw/zinc/93/62/50/521936250.db2.gz KBPOSBLQIUKALL-QPJJXVBHSA-N 0 0 392.238 4.661 50 30 GJEARN Clc1ccc(CN=Nc2nnnn2-c2cccc3ccccc32)c(Cl)c1 ZINC000004188415 534636505 /nfs/dbraw/zinc/63/65/05/534636505.db2.gz QFHANLRKQZADTD-SRZZPIQSSA-N 0 0 383.242 4.568 50 30 GJEARN CCc1nnc(NC(=O)c2sc(COc3ccc(C)c(C)c3)nc2C)s1 ZINC000021789230 522722044 /nfs/dbraw/zinc/72/20/44/522722044.db2.gz JQHULVMIIJCEGV-UHFFFAOYSA-N 0 0 388.518 4.698 50 30 GJEARN COc1ccc(-c2csc(C(C#N)=NNc3ccc(Cl)cc3)n2)cc1OC ZINC000013658268 523161491 /nfs/dbraw/zinc/16/14/91/523161491.db2.gz VQODZCKKPIYJAA-IWIPYMOSSA-N 0 0 398.875 4.820 50 30 GJEARN COc1ccc(-c2csc(C(C#N)=NNc3ccc(C)cc3C)n2)cc1OC ZINC000033540864 523161891 /nfs/dbraw/zinc/16/18/91/523161891.db2.gz VXINRKUPFGWNJA-KOEQRZSOSA-N 0 0 392.484 4.784 50 30 GJEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)c2ccccc21 ZINC000028182847 523307165 /nfs/dbraw/zinc/30/71/65/523307165.db2.gz VAJAEOOFQGHUQN-XKZIYDEJSA-N 0 0 388.467 4.579 50 30 GJEARN COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1I ZINC000033342687 523417697 /nfs/dbraw/zinc/41/76/97/523417697.db2.gz DMXZLCALPHAIHL-OQLLNIDSSA-N 0 0 394.233 4.629 50 30 GJEARN CN1c2ccccc2S/C1=C/C(=O)c1ccc(I)cc1 ZINC000100501114 524036061 /nfs/dbraw/zinc/03/60/61/524036061.db2.gz FLLHYUJRMMOZGE-MHWRWJLKSA-N 0 0 393.249 4.557 50 30 GJEARN COCCOc1ccc(C(=O)/C=C\c2ccc(OCc3cscn3)cc2)cc1 ZINC000096307362 524041705 /nfs/dbraw/zinc/04/17/05/524041705.db2.gz AWTUVCLMEYHERR-WCIBSUBMSA-N 0 0 395.480 4.643 50 30 GJEARN COc1cccc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)c1 ZINC000100416357 524172604 /nfs/dbraw/zinc/17/26/04/524172604.db2.gz WSVINTMFUUQPSY-HXUWFJFHSA-N 0 0 385.463 4.633 50 30 GJEARN Cc1ccc(C/N=C/c2c(=O)n3ccccc3nc2NCc2ccc(C)cc2)cc1 ZINC000005544626 524226500 /nfs/dbraw/zinc/22/65/00/524226500.db2.gz HGDMQOPCTWSSBR-YZSQISJMSA-N 0 0 396.494 4.543 50 30 GJEARN COc1ccccc1/C=C/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCCC2)C1=O ZINC000020518910 524316415 /nfs/dbraw/zinc/31/64/15/524316415.db2.gz RZHAGHCGZZAUND-TUVYINGVSA-N 0 0 391.467 4.559 50 30 GJEARN COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1ccccc1 ZINC000004279075 524316579 /nfs/dbraw/zinc/31/65/79/524316579.db2.gz YMGKCNOONZALLL-ACCUITESSA-N 0 0 376.383 4.950 50 30 GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000102800965 524532073 /nfs/dbraw/zinc/53/20/73/524532073.db2.gz MIRYHCSYBZJOSJ-MRJHHRETSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(Cc3cccs3)n2C2CC2)cc1 ZINC000007844595 524652652 /nfs/dbraw/zinc/65/26/52/524652652.db2.gz AKKULBLHTSYDCV-SFHVURJKSA-N 0 0 380.542 4.801 50 30 GJEARN COc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2 ZINC000019535778 524744514 /nfs/dbraw/zinc/74/45/14/524744514.db2.gz YDTUIQFXAWKFNS-JOCHJYFZSA-N 0 0 395.499 4.539 50 30 GJEARN COc1ccc([C@@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C/C(C)=O)cc1 ZINC000100312921 525275530 /nfs/dbraw/zinc/27/55/30/525275530.db2.gz KAODRWOOBOLOMB-SPHGZTGMSA-N 0 0 390.483 4.520 50 30 GJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)c1 ZINC000005160899 525840322 /nfs/dbraw/zinc/84/03/22/525840322.db2.gz VDONHKXYUFZVPT-MTJSOVHGSA-N 0 0 390.366 4.670 50 30 GJEARN Cc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(C)c1OCc1ccccn1 ZINC000036832217 526083212 /nfs/dbraw/zinc/08/32/12/526083212.db2.gz YCIKYVUYCZENMN-SOFGYWHQSA-N 0 0 387.435 4.902 50 30 GJEARN Cc1ccc2c(c1)C(=C1SC(=Nc3ccc(Cl)cc3)NC1=O)C(=O)N2C ZINC000015015784 526137650 /nfs/dbraw/zinc/13/76/50/526137650.db2.gz BWSKHUYUOBLUOW-NXVVXOECSA-N 0 0 383.860 4.727 50 30 GJEARN Cc1ccc(C(C)C)c(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)c1 ZINC000002878701 526247722 /nfs/dbraw/zinc/24/77/22/526247722.db2.gz BVQGRWBZFWNIFF-BRJLIKDPSA-N 0 0 398.894 4.703 50 30 GJEARN Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000004674070 526340208 /nfs/dbraw/zinc/34/02/08/526340208.db2.gz ACIBLWYWMXERKE-HZHRSRAPSA-N 0 0 397.442 4.510 50 30 GJEARN S=C1N=NC(c2ccc(Cl)cc2)N1N=Cc1ccc(Br)cc1 ZINC000252429397 526390194 /nfs/dbraw/zinc/39/01/94/526390194.db2.gz KOBOKDJGTWNSBU-UHFFFAOYSA-N 0 0 393.697 4.532 50 30 GJEARN Fc1ccccc1Cn1cccc1/C=N/NC(=S)Nc1cccc(Cl)c1 ZINC000003051586 526413470 /nfs/dbraw/zinc/41/34/70/526413470.db2.gz WHSFAPCRAJEYBY-WSDLNYQXSA-N 0 0 386.883 4.649 50 30 GJEARN N#CC(=NNc1ccc(Cl)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000004996096 526428173 /nfs/dbraw/zinc/42/81/73/526428173.db2.gz SZZYSWRGWACZLI-JCMHNJIXSA-N 0 0 383.820 4.711 50 30 GJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)C1CC1 ZINC000013768823 526443295 /nfs/dbraw/zinc/44/32/95/526443295.db2.gz BSHFWPWPNXKOJK-IDUWFGFVSA-N 0 0 375.207 4.925 50 30 GJEARN N#CCCn1cc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc21 ZINC000012517374 526466633 /nfs/dbraw/zinc/46/66/33/526466633.db2.gz CAJYYRNUNOIZBB-DHZHZOJOSA-N 0 0 397.400 4.903 50 30 GJEARN N#C[C@]1(c2ccccc2OCc2ccccc2)CCC(=O)N1Cc1ccccc1 ZINC000001121022 526515591 /nfs/dbraw/zinc/51/55/91/526515591.db2.gz VOYNLLXRWSXVAE-VWLOTQADSA-N 0 0 382.463 4.807 50 30 GJEARN Cc1noc2c1[C@H](c1cccc(C)c1)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2 ZINC000033321164 526676518 /nfs/dbraw/zinc/67/65/18/526676518.db2.gz OBMMAOGJLARMDR-ZHRRBRCNSA-N 0 0 386.451 4.955 50 30 GJEARN Cc1nc(CSCCC(=O)Nc2ccccc2SCCC#N)cs1 ZINC000095953598 526913063 /nfs/dbraw/zinc/91/30/63/526913063.db2.gz QVNQZLMOBWVYBN-UHFFFAOYSA-N 0 0 377.560 4.719 50 30 GJEARN C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc32)nnc1-c1ccoc1C ZINC000006911093 527345443 /nfs/dbraw/zinc/34/54/43/527345443.db2.gz UZWWPIVISJWKAB-AWEZNQCLSA-N 0 0 392.484 4.877 50 30 GJEARN CC(=NOC(=O)Nc1cccc(Cl)c1)C(=O)c1ccc(Br)cc1 ZINC000012343330 527538731 /nfs/dbraw/zinc/53/87/31/527538731.db2.gz CVJUFQVXZGGLHT-KEBDBYFISA-N 0 0 395.640 4.910 50 30 GJEARN O=C(/C=C\c1ccc(OC(F)F)cc1OC(F)F)c1ccc2c(c1)OCO2 ZINC000096766789 527654600 /nfs/dbraw/zinc/65/46/00/527654600.db2.gz NGPAOSOKDPJUKP-DJWKRKHSSA-N 0 0 384.281 4.514 50 30 GJEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H]1CO1 ZINC000095681786 527661500 /nfs/dbraw/zinc/66/15/00/527661500.db2.gz KGYUZRBIQCDOCN-GSVOUGTGSA-N 0 0 376.112 4.514 50 30 GJEARN Cc1nn(C)cc1/C=C1/C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)CC1=O ZINC000118916352 527688778 /nfs/dbraw/zinc/68/87/78/527688778.db2.gz YRSVSKDJZCUHAF-LYTAANLTSA-N 0 0 396.575 4.695 50 30 GJEARN FC(F)Oc1ccc(CN=Nc2nc(-c3ccncc3)nc3ccccc32)cc1 ZINC000004134853 527695642 /nfs/dbraw/zinc/69/56/42/527695642.db2.gz GQEAQOXBSRWYGT-DHRITJCHSA-N 0 0 391.381 4.739 50 30 GJEARN CCCCCCCNC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 ZINC000100921668 528134249 /nfs/dbraw/zinc/13/42/49/528134249.db2.gz ZAFDEJXXKIAXQZ-UHFFFAOYSA-N 0 0 380.410 4.965 50 30 GJEARN CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000002394291 528134487 /nfs/dbraw/zinc/13/44/87/528134487.db2.gz YCUWMJSPDQVQES-GOSISDBHSA-N 0 0 394.519 4.741 50 30 GJEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccccn2)c1 ZINC000046126232 570209946 /nfs/dbraw/zinc/20/99/46/570209946.db2.gz VSTHXJLHSIKZFX-UHFFFAOYSA-N 0 0 386.499 4.713 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cc(Cl)ccc2C)c1 ZINC000046127153 570210192 /nfs/dbraw/zinc/21/01/92/570210192.db2.gz UTQSBXZFQZRVFG-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN CC(C)c1cccc(NC(=NC(=O)c2ccc(F)cc2)NCc2cccnc2)c1 ZINC000046128741 570210799 /nfs/dbraw/zinc/21/07/99/570210799.db2.gz WTXUHXMQZVOXMR-UHFFFAOYSA-N 0 0 390.462 4.742 50 30 GJEARN CCc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2cccnc2)cc1 ZINC000046128772 570210806 /nfs/dbraw/zinc/21/08/06/570210806.db2.gz UCQQGJJLUVNLKC-UHFFFAOYSA-N 0 0 392.890 4.696 50 30 GJEARN C=CCN1C[C@@H](c2nc3ccccc3n2Cc2cccc3ccccc32)CC1=O ZINC000012363525 570237102 /nfs/dbraw/zinc/23/71/02/570237102.db2.gz CEWFYUOIDMFKFN-FQEVSTJZSA-N 0 0 381.479 4.740 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000001193306 570256860 /nfs/dbraw/zinc/25/68/60/570256860.db2.gz KLWGSWJBENAPAX-QFIPXVFZSA-N 0 0 378.447 4.989 50 30 GJEARN CCOC(=O)C1=C(c2ccc(-c3ccccc3)cc2)C(=O)c2ccccc2C1=O ZINC000001226295 570259208 /nfs/dbraw/zinc/25/92/08/570259208.db2.gz ICJUUAZAOURAEQ-UHFFFAOYSA-N 0 0 382.415 4.750 50 30 GJEARN O=C(c1ccccc1)c1cc(Cl)ccc1NC=C1C(=O)c2ccccc2C1=O ZINC000001229784 570259280 /nfs/dbraw/zinc/25/92/80/570259280.db2.gz YZUFWGIJESUIMB-UHFFFAOYSA-N 0 0 387.822 4.946 50 30 GJEARN CCCC(=O)C1=C(Nc2cccc3ccccc32)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319373 570270915 /nfs/dbraw/zinc/27/09/15/570270915.db2.gz OQKVAAZGDGXGGQ-OAQYLSRUSA-N 0 0 393.483 4.663 50 30 GJEARN C=CCn1c2nc(-c3ccc(C)s3)cc(C(F)(F)F)c2c(=O)[nH]c1=S ZINC000020604936 570283536 /nfs/dbraw/zinc/28/35/36/570283536.db2.gz MDWZLFVOVFUAFP-UHFFFAOYSA-N 0 0 383.420 4.696 50 30 GJEARN O=C(Nc1ccc(OCC(F)(F)F)c(F)c1)c1occc1Br ZINC000328589325 570311000 /nfs/dbraw/zinc/31/10/00/570311000.db2.gz MYNLGAVGICPWTI-UHFFFAOYSA-N 0 0 382.107 4.759 50 30 GJEARN N#Cc1ccc(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1 ZINC000024866018 570318759 /nfs/dbraw/zinc/31/87/59/570318759.db2.gz LEPCUWCYSJDTAG-UHFFFAOYSA-N 0 0 384.313 4.984 50 30 GJEARN Cc1cccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 ZINC000002972773 570321334 /nfs/dbraw/zinc/32/13/34/570321334.db2.gz LRPRJEFNXFIFAF-UHFFFAOYSA-N 0 0 381.247 4.588 50 30 GJEARN CC(O)=C1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000101152705 570342660 /nfs/dbraw/zinc/34/26/60/570342660.db2.gz VFLDLJYWTYHGHT-DDITZMBXSA-N 0 0 395.764 4.848 50 30 GJEARN N#Cc1ccsc1NC(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000024047084 570343609 /nfs/dbraw/zinc/34/36/09/570343609.db2.gz IUUHXAMSAWFFLB-UHFFFAOYSA-N 0 0 394.296 4.675 50 30 GJEARN C/C(=N\OCC(=O)N(Cc1ccccc1O)C1CCCCC1)c1cccs1 ZINC000004860494 570350183 /nfs/dbraw/zinc/35/01/83/570350183.db2.gz UKFIKNZYJCLTQP-CJLVFECKSA-N 0 0 386.517 4.556 50 30 GJEARN CC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccccc1F ZINC000004869771 570351622 /nfs/dbraw/zinc/35/16/22/570351622.db2.gz RXTOYZWXQSFLSG-VXNXHJTFSA-N 0 0 395.474 4.533 50 30 GJEARN CCN(CC)c1ccc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)c(O)c1 ZINC000100324591 570352397 /nfs/dbraw/zinc/35/23/97/570352397.db2.gz URAKQROFWQKFAL-YDZHTSKRSA-N 0 0 380.517 4.620 50 30 GJEARN CCCCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CCC2 ZINC000004062162 570356144 /nfs/dbraw/zinc/35/61/44/570356144.db2.gz RAKONZOLZIGKBA-QFIPXVFZSA-N 0 0 397.515 4.785 50 30 GJEARN CC[C@H]1S/C(=N/N=C/c2ccco2)N(Cc2cccc3ccccc32)C1=O ZINC000004888926 570356471 /nfs/dbraw/zinc/35/64/71/570356471.db2.gz NHTDBNAGOIIKID-OJIBODITSA-N 0 0 377.469 4.677 50 30 GJEARN Cc1cc(C)c(C#N)c(SC/C=C/CSc2nc(C)cc(C)c2C#N)n1 ZINC000004891972 570357045 /nfs/dbraw/zinc/35/70/45/570357045.db2.gz YAKSCZTYWKTZRV-AATRIKPKSA-N 0 0 380.542 4.894 50 30 GJEARN Cc1c(/C=C2\C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C ZINC000118921973 570367975 /nfs/dbraw/zinc/36/79/75/570367975.db2.gz SGZGWFBJNFOJSO-IEBVWGNLSA-N 0 0 392.543 4.823 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000004427422 570375106 /nfs/dbraw/zinc/37/51/06/570375106.db2.gz OQFWUCRZYNKOOK-SFHVURJKSA-N 0 0 387.838 4.858 50 30 GJEARN CC(=O)[C@@H]1[C@@H](c2ccc(OC(C)C)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000226837579 570375536 /nfs/dbraw/zinc/37/55/36/570375536.db2.gz WTCVWOQOQLSCBX-SMIHKQSGSA-N 0 0 397.478 4.590 50 30 GJEARN COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000004547080 570383298 /nfs/dbraw/zinc/38/32/98/570383298.db2.gz BNOUVZFACHIVHD-JYFOCSDGSA-N 0 0 380.440 4.551 50 30 GJEARN N#CC(=NNc1ccc(Cl)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000005023174 570400384 /nfs/dbraw/zinc/40/03/84/570400384.db2.gz DGCGGKAUXJQAMT-UCQKPKSFSA-N 0 0 382.832 4.532 50 30 GJEARN Cc1ccc([C@H]2C3C(=O)C[C@H](c4cccc(Cl)c4)CC3=Nc3ncnn32)cc1 ZINC000004776976 570404955 /nfs/dbraw/zinc/40/49/55/570404955.db2.gz OGJTXNCTVAXMDO-IERDGZPVSA-N 0 0 390.874 4.656 50 30 GJEARN CC[C@H]1S/C(=N/N=C/c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O ZINC000005085343 570413791 /nfs/dbraw/zinc/41/37/91/570413791.db2.gz IXZMSCFYBRJETR-VDDKDFEESA-N 0 0 395.528 4.556 50 30 GJEARN COc1cc(C)c(C(C)N=Nc2nc(-c3ccc(O)cc3)cs2)cc1OC ZINC000252617216 570419669 /nfs/dbraw/zinc/41/96/69/570419669.db2.gz KOOTZWRJIRYZFP-UHFFFAOYSA-N 0 0 383.473 4.677 50 30 GJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000005061272 570427559 /nfs/dbraw/zinc/42/75/59/570427559.db2.gz BBHGGBHZYBZFRX-NRFANRHFSA-N 0 0 387.410 4.604 50 30 GJEARN CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1cccn1C ZINC000005175612 570430618 /nfs/dbraw/zinc/43/06/18/570430618.db2.gz HCBXZHFVYJRAKK-QFIPXVFZSA-N 0 0 377.488 4.578 50 30 GJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000005446405 570439859 /nfs/dbraw/zinc/43/98/59/570439859.db2.gz SXXBQRBZYAQCSJ-QFIPXVFZSA-N 0 0 399.446 4.787 50 30 GJEARN CCCCC1CCC(C(=O)ON2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000011024221 570440767 /nfs/dbraw/zinc/44/07/67/570440767.db2.gz LKSRCWMFGPJYNQ-UHFFFAOYSA-N 0 0 379.456 4.891 50 30 GJEARN Oc1ccc2ccccc2c1/C=N/n1cnnc1SCc1ccc(Cl)cc1 ZINC000001917931 570448476 /nfs/dbraw/zinc/44/84/76/570448476.db2.gz GAFCYYUDLJYQAX-FOKLQQMPSA-N 0 0 394.887 4.965 50 30 GJEARN O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cc([N+](=O)[O-])ccc1Cl ZINC000005649547 570449862 /nfs/dbraw/zinc/44/98/62/570449862.db2.gz GALGFMHXCAQDOJ-ZSOIEALJSA-N 0 0 394.239 4.793 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1F ZINC000006420783 570479907 /nfs/dbraw/zinc/47/99/07/570479907.db2.gz HORNMTKRCVEWTP-SFHVURJKSA-N 0 0 397.427 4.567 50 30 GJEARN Cc1ccccc1-n1c(S[C@@H](C#N)Cc2ccccc2)nnc1-c1ccncc1 ZINC000006578616 570481559 /nfs/dbraw/zinc/48/15/59/570481559.db2.gz SNKNWLLMFNBGIQ-HXUWFJFHSA-N 0 0 397.507 4.865 50 30 GJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)c1 ZINC000005177322 570494243 /nfs/dbraw/zinc/49/42/43/570494243.db2.gz VFQRWVOYYHMTNA-NHDPSOOVSA-N 0 0 390.366 4.670 50 30 GJEARN N#Cc1ccsc1NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 ZINC000006610487 570503819 /nfs/dbraw/zinc/50/38/19/570503819.db2.gz IMXXYDSPIMGWNN-UHFFFAOYSA-N 0 0 376.466 4.786 50 30 GJEARN COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccnc2)cc1 ZINC000006625016 570509125 /nfs/dbraw/zinc/50/91/25/570509125.db2.gz DYWGJWGQJXBDAS-UHFFFAOYSA-N 0 0 399.479 4.502 50 30 GJEARN O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000007620963 570510437 /nfs/dbraw/zinc/51/04/37/570510437.db2.gz DHUKZAQXRXULKQ-ZSOIEALJSA-N 0 0 393.346 4.505 50 30 GJEARN N#Cc1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCC2 ZINC000002741976 570510906 /nfs/dbraw/zinc/51/09/06/570510906.db2.gz IUFSKOCOEHYYQS-UHFFFAOYSA-N 0 0 386.345 4.836 50 30 GJEARN N#C[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cc(-c2cccc(Cl)c2)n[nH]1 ZINC000072304571 570515483 /nfs/dbraw/zinc/51/54/83/570515483.db2.gz FHAONAAMVZNQRO-NQIIRXRSSA-N 0 0 390.874 4.642 50 30 GJEARN Fc1cccc(Cl)c1/C=N/n1cnnc1SCc1ccccc1Cl ZINC000005236497 570524511 /nfs/dbraw/zinc/52/45/11/570524511.db2.gz WCVZTHYMALYNAD-ODCIPOBUSA-N 0 0 381.263 4.899 50 30 GJEARN C=CCn1c(SCC(=O)c2cc(C)ccc2C)nc2cc(Cl)ccc2c1=O ZINC000005262051 570531763 /nfs/dbraw/zinc/53/17/63/570531763.db2.gz VOJCLKCGKQRDBZ-UHFFFAOYSA-N 0 0 398.915 4.828 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1ccccc1 ZINC000009088632 570548525 /nfs/dbraw/zinc/54/85/25/570548525.db2.gz LILDHWLKMFJNRO-FQEVSTJZSA-N 0 0 386.455 4.583 50 30 GJEARN COC(=O)CCCc1ccc(NC2=C(Br)C(=O)CC(C)(C)C2)cc1 ZINC000005302567 570550167 /nfs/dbraw/zinc/55/01/67/570550167.db2.gz RQGZADRFVAJNKA-UHFFFAOYSA-N 0 0 394.309 4.590 50 30 GJEARN OC(CC#CCN1CCCC[C@H]1c1cccnc1)(c1ccccc1)c1ccccc1 ZINC000061991228 570558667 /nfs/dbraw/zinc/55/86/67/570558667.db2.gz OMEHVOYIAJGHCF-SANMLTNESA-N 0 0 396.534 4.938 50 30 biogenic GJEARN CC1CCC(Nc2c(-c3ccc(Br)cc3)nc3c(C#N)c[nH]n32)CC1 ZINC000006768560 570578816 /nfs/dbraw/zinc/57/88/16/570578816.db2.gz BNAMPXPMBXXALI-UHFFFAOYSA-N 0 0 398.308 4.954 50 30 GJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)sc1C ZINC000006812805 570616996 /nfs/dbraw/zinc/61/69/96/570616996.db2.gz REQXVCUVTMHPRL-INIZCTEOSA-N 0 0 396.493 4.604 50 30 GJEARN Cc1ccc(-c2ccc(C#N)c(SCC(=O)N[C@@H](C)c3ccccc3)n2)cc1 ZINC000033011136 570623150 /nfs/dbraw/zinc/62/31/50/570623150.db2.gz IWBHWGTUBSTNIP-KRWDZBQOSA-N 0 0 387.508 4.898 50 30 GJEARN C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(F)c(Cl)c3)NC2=O)cc1 ZINC000005551320 570632275 /nfs/dbraw/zinc/63/22/75/570632275.db2.gz BFSSGZVOSGWQQC-YVLHZVERSA-N 0 0 388.851 4.936 50 30 GJEARN CCOc1ccc(C=CC(=O)C2=CN(CC)C(=O)N[C@H]2c2ccc(C)cc2)cc1 ZINC000012408708 570655287 /nfs/dbraw/zinc/65/52/87/570655287.db2.gz XDWOTNNWLFHHOY-VOCPSOEZSA-N 0 0 390.483 4.646 50 30 GJEARN Cc1ccsc1/C=C1\Oc2c(ccc([O-])c2C[N@H+]2C[C@H](C)C[C@H](C)C2)C1=O ZINC000013654042 570665160 /nfs/dbraw/zinc/66/51/60/570665160.db2.gz HJDUMLWRGSDYTN-NEHIUCFPSA-N 0 0 383.513 4.856 50 30 biogenic GJEARN S=C1N=NC(c2ccncc2)N1N=Cc1c2ccccc2cc2ccccc21 ZINC000005650278 570679654 /nfs/dbraw/zinc/67/96/54/570679654.db2.gz AMZOJDGKGOROEA-ZVHZXABRSA-N 0 0 381.464 4.817 50 30 GJEARN C=CCc1cc(C=C2SC(=O)NC2=O)cc(OCC)c1OCc1ccccc1 ZINC000001012964 570746883 /nfs/dbraw/zinc/74/68/83/570746883.db2.gz IPOFSGPOMAOLOJ-CPNJWEJPSA-N 0 0 395.480 4.717 50 30 GJEARN CCOc1cc(C#N)c(NC(=O)c2ccc(Cl)c(Cl)c2)cc1OCC ZINC000001075570 570750291 /nfs/dbraw/zinc/75/02/91/570750291.db2.gz PTEBHKORBFHWTP-UHFFFAOYSA-N 0 0 379.243 4.915 50 30 GJEARN Cc1ccc2c(ccc3c2[C@H](c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)n1 ZINC000001087936 570751735 /nfs/dbraw/zinc/75/17/35/570751735.db2.gz YYRQJYNTPYLXQK-QFIPXVFZSA-N 0 0 384.435 4.836 50 30 GJEARN CCCCCCCC[S@](=O)[C@@H](CO)C[S@](=O)CCCCCCCC ZINC000100952012 570782775 /nfs/dbraw/zinc/78/27/75/570782775.db2.gz POEADAGXPOJBRC-WDJPJFJCSA-N 0 0 380.660 4.566 50 30 GJEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(/C(C)=N/O)=CC[C@H]4[C@H]3CC[C@H]2C1 ZINC000257350575 570785476 /nfs/dbraw/zinc/78/54/76/570785476.db2.gz YOBSLFBDKZYMSB-ICUMICRJSA-N 0 0 387.520 4.526 50 30 GJEARN CCc1cc(NC(=O)c2ccc(C#N)cc2)nn1-c1ccc(Cl)c(Cl)c1 ZINC000034907258 570808253 /nfs/dbraw/zinc/80/82/53/570808253.db2.gz MEFMBDSBPXOOER-UHFFFAOYSA-N 0 0 385.254 4.865 50 30 GJEARN O=c1[nH][nH]c2c1[C@@H](c1ccccc1Cl)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196460 570808606 /nfs/dbraw/zinc/80/86/06/570808606.db2.gz SBTAECIZUIYRQZ-QFYYESIMSA-N 0 0 397.887 4.788 50 30 GJEARN C=CCN(Cc1cccc(C#N)c1)C(=O)N[C@H]1CCSc2c(F)cccc21 ZINC000063402241 570810651 /nfs/dbraw/zinc/81/06/51/570810651.db2.gz PIFZPGAPOYXJTG-IBGZPJMESA-N 0 0 381.476 4.632 50 30 GJEARN Cc1nn(-c2ccccc2)c(C)c1CN=Nc1ncnc2sc(C)c(C)c21 ZINC000004680517 570828988 /nfs/dbraw/zinc/82/89/88/570828988.db2.gz JAYSWHDEKCYOQT-AUEPDCJTSA-N 0 0 376.489 4.557 50 30 GJEARN CC1(C)CC(=O)C(C(C#Cc2ccccc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000102473393 570848752 /nfs/dbraw/zinc/84/87/52/570848752.db2.gz IGTTWKKYQJDBTO-VGOFRKELSA-N 0 0 392.495 4.913 50 30 GJEARN COc1ccc(C)cc1N[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012563127 570867926 /nfs/dbraw/zinc/86/79/26/570867926.db2.gz FTMBEXJAWIRRAO-CQSZACIVSA-N 0 0 383.517 4.645 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccccc1OCC ZINC000170615180 570873902 /nfs/dbraw/zinc/87/39/02/570873902.db2.gz RDBFVBJZZZYGJA-OFNKIYASSA-N 0 0 378.468 4.713 50 30 GJEARN C=CCn1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000003659114 570881358 /nfs/dbraw/zinc/88/13/58/570881358.db2.gz FXALTAXRJZOIOZ-WOJGMQOQSA-N 0 0 377.831 4.578 50 30 GJEARN C[C@@H]1CC[C@@H](OC(=O)CCC(=O)Nc2sc3c(c2C#N)CCCC3)C[C@H]1C ZINC000103557038 570886942 /nfs/dbraw/zinc/88/69/42/570886942.db2.gz KEWYFLSUSVFMGN-RBSFLKMASA-N 0 0 388.533 4.585 50 30 GJEARN CCCCCCC[NH+]=Cc1c(C)[n-]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O ZINC000103902899 570890291 /nfs/dbraw/zinc/89/02/91/570890291.db2.gz ARYPAMSCNDUFAH-PGGKNCGUSA-N 0 0 389.368 4.559 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000104145268 570895911 /nfs/dbraw/zinc/89/59/11/570895911.db2.gz RZGKRMPUNFGLSJ-MOBKVPTQSA-N 0 0 383.447 4.617 50 30 GJEARN CCN(CC)C(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 ZINC000001267776 570951311 /nfs/dbraw/zinc/95/13/11/570951311.db2.gz GOHNASHWGQVOIO-UHFFFAOYSA-N 0 0 385.558 4.521 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(C=Cc2ccc(OC)cc2)C[C@H]1c1ccccc1 ZINC000083265043 570951839 /nfs/dbraw/zinc/95/18/39/570951839.db2.gz OAHIDUFZCWDTRO-NEYJHBQDSA-N 0 0 376.452 4.571 50 30 GJEARN COC(=O)[C@@H](/N=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000004737429 570952217 /nfs/dbraw/zinc/95/22/17/570952217.db2.gz NJNFPYWXCDTHPV-LSZKRSKXSA-N 0 0 390.321 4.626 50 30 GJEARN CCON=C1CC(C)(C)Cc2nc(NC(=O)c3ccc(Cl)cc3)sc21 ZINC000252428336 570955237 /nfs/dbraw/zinc/95/52/37/570955237.db2.gz YTRAGOBYBTZNKV-UHFFFAOYSA-N 0 0 377.897 4.762 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)[nH]c(=O)c1[C@H]2c1ccccc1 ZINC000044974084 570985494 /nfs/dbraw/zinc/98/54/94/570985494.db2.gz RLGMLJGIRZZTJT-IBGZPJMESA-N 0 0 397.478 4.638 50 30 GJEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccccc2Cl)cc1 ZINC000009111310 570997763 /nfs/dbraw/zinc/99/77/63/570997763.db2.gz MYVDNNTVFIAWKK-FYJGNVAPSA-N 0 0 385.924 4.616 50 30 GJEARN CCOc1ccccc1/C=C1\SC(=Nc2ccc(OC)cc2)N(CC)C1=O ZINC000252591082 571000923 /nfs/dbraw/zinc/00/09/23/571000923.db2.gz AXMFODIYAQUJTA-IMQDXXIXSA-N 0 0 382.485 4.718 50 30 GJEARN COc1ccc(C=NOCC(=O)N2c3ccccc3Sc3ccccc32)cc1 ZINC000252591119 571001152 /nfs/dbraw/zinc/00/11/52/571001152.db2.gz AXRVWYYDUDWWOC-UHFFFAOYSA-N 0 0 390.464 4.875 50 30 GJEARN O=[N+]([O-])c1ccc(N=C(c2ccccc2)N2CCCCC2)c(Br)c1 ZINC000252593992 571002705 /nfs/dbraw/zinc/00/27/05/571002705.db2.gz BOEPLRSZYCPQGH-UHFFFAOYSA-N 0 0 388.265 4.922 50 30 GJEARN CCOc1cc(C=NNc2ccc(Cl)cc2)cc(Br)c1OC ZINC000252609051 571009543 /nfs/dbraw/zinc/00/95/43/571009543.db2.gz HQCKAPSXJDQNTM-UHFFFAOYSA-N 0 0 383.673 4.956 50 30 GJEARN CCOc1ccccc1N[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012772181 571026165 /nfs/dbraw/zinc/02/61/65/571026165.db2.gz LFZSUNAGSIQEJD-CQSZACIVSA-N 0 0 383.517 4.726 50 30 GJEARN COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C(C)C)C2=O)c1OC ZINC000252620249 571026771 /nfs/dbraw/zinc/02/67/71/571026771.db2.gz 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CC[C@H]1c2c([nH]n(-c3ccccc3)c2=O)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018199804 210217209 /nfs/dbraw/zinc/21/72/09/210217209.db2.gz BGWRWLRZVZCMNS-DZGCQCFKSA-N 0 0 391.496 4.547 50 30 GJEARN CCOc1cc(C#N)ccc1OCc1csc(COc2ccc(F)cc2)n1 ZINC000012765220 210005527 /nfs/dbraw/zinc/00/55/27/210005527.db2.gz DSWZRYRXZXZSOA-UHFFFAOYSA-N 0 0 384.432 4.711 50 30 GJEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)o1 ZINC000008844552 209803307 /nfs/dbraw/zinc/80/33/07/209803307.db2.gz DZIABLWGCLTAMV-UHFFFAOYSA-N 0 0 375.384 4.899 50 30 GJEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccccc2C)c2ccccc2)c(C)c1 ZINC000004998437 209556178 /nfs/dbraw/zinc/55/61/78/209556178.db2.gz ARJOWZIGFFTZCD-UHFFFAOYSA-N 0 0 378.497 4.859 50 30 GJEARN Cc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCCO4)cc1 ZINC000004794481 209526710 /nfs/dbraw/zinc/52/67/10/209526710.db2.gz IHJZWZNTXRYAMA-QFIPXVFZSA-N 0 0 375.468 4.967 50 30 GJEARN O=c1c2cc(-c3ccccc3)sc2ncn1/N=C/c1ccc(OC(F)F)cc1 ZINC000004746811 209521427 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CC1=CN2C(=NC(C(F)(F)F)(C(F)(F)F)N=C2c2ccc(F)cc2)C=C1 ZINC000002050490 209343615 /nfs/dbraw/zinc/34/36/15/209343615.db2.gz HMRIVVZUQRKUAU-UHFFFAOYSA-N 0 0 377.263 4.581 50 30 GJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COc3ccccc3F)sc2C1 ZINC000001431921 209328631 /nfs/dbraw/zinc/32/86/31/209328631.db2.gz VKZHQUSZXZFGSG-ZDUSSCGKSA-N 0 0 386.492 4.927 50 30 GJEARN Cc1ccc(C2CC(=O)C(=CNc3ccc(Br)cc3)C(=O)C2)cc1 ZINC000001217724 209316238 /nfs/dbraw/zinc/31/62/38/209316238.db2.gz GCRXCOFQQIJANR-UHFFFAOYSA-N 0 0 384.273 4.769 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@H]2c1cccnc1 ZINC000001079623 209298175 /nfs/dbraw/zinc/29/81/75/209298175.db2.gz FRXLQFZVAUFUHZ-HNNXBMFYSA-N 0 0 382.410 4.524 50 30 GJEARN N#Cc1c(OCC(=O)c2ccccc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000001043484 209292398 /nfs/dbraw/zinc/29/23/98/209292398.db2.gz IURQWKDIDIXWNF-UHFFFAOYSA-N 0 0 388.370 4.962 50 30 GJEARN COc1ccc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000816096 209268001 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COc1ccc(Cl)cc1-n1c(SCC#N)nnc1-c1cccc(Cl)c1 ZINC000004254254 204034628 /nfs/dbraw/zinc/03/46/28/204034628.db2.gz HTSYAKNMKBLMLK-UHFFFAOYSA-N 0 0 391.283 4.865 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1ccc(F)cc1)OCCO3 ZINC000004759013 204074020 /nfs/dbraw/zinc/07/40/20/204074020.db2.gz GDYLMJKLMNWXDQ-OAQYLSRUSA-N 0 0 379.431 4.798 50 30 GJEARN O=C1C[C@H](c2ccco2)CC2=Nc3nc4ccccc4n3[C@@H](c3ccccc3O)C12 ZINC000004809680 204076491 /nfs/dbraw/zinc/07/64/91/204076491.db2.gz KSWFLBREQGMZSW-FATZIPQQSA-N 0 0 397.434 4.751 50 30 GJEARN CC(=O)Nc1ccc(/C=C2\CCC/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1 ZINC000004825181 204079692 /nfs/dbraw/zinc/07/96/92/204079692.db2.gz UIFXNHOZALIZSI-OZNQKUEASA-N 0 0 388.467 4.823 50 30 GJEARN Cc1cccc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 ZINC000004868786 204084067 /nfs/dbraw/zinc/08/40/67/204084067.db2.gz VOSOQWYETOMIEU-UHFFFAOYSA-N 0 0 384.888 4.896 50 30 GJEARN CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000004914532 204091152 /nfs/dbraw/zinc/09/11/52/204091152.db2.gz CJWFSDPPFHKYLS-FXAWDEMLSA-N 0 0 393.458 4.619 50 30 GJEARN Cc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)cc1 ZINC000004520766 204049948 /nfs/dbraw/zinc/04/99/48/204049948.db2.gz OSHXQSBOVXMEIY-HRAATJIYSA-N 0 0 390.874 4.656 50 30 GJEARN CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000004914521 204091273 /nfs/dbraw/zinc/09/12/73/204091273.db2.gz CJWFSDPPFHKYLS-YLJYHZDGSA-N 0 0 393.458 4.619 50 30 GJEARN Cc1cc2c(cc1C)N[C@H](c1ccc(O)cc1O)C1=C(CC(C)(C)CC1=O)N2 ZINC000004597184 204056905 /nfs/dbraw/zinc/05/69/05/204056905.db2.gz HGRRPTWMFGIBRX-JOCHJYFZSA-N 0 0 378.472 4.937 50 30 GJEARN Cc1cc2c(cc1C)N[C@@H](c1ccc(O)cc1O)C1=C(CC(C)(C)CC1=O)N2 ZINC000004597183 204057026 /nfs/dbraw/zinc/05/70/26/204057026.db2.gz HGRRPTWMFGIBRX-QFIPXVFZSA-N 0 0 378.472 4.937 50 30 GJEARN COc1ccc(C=CC(=O)c2ccc(N3C(C)=CC(C)(C)NC3=S)cc2)cc1 ZINC000005305990 204123887 /nfs/dbraw/zinc/12/38/87/204123887.db2.gz WFCGRZAHLLYLEP-VGOFMYFVSA-N 0 0 392.524 4.968 50 30 GJEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccc(-c3ccccc3Cl)o2)C1 ZINC000005322477 204126265 /nfs/dbraw/zinc/12/62/65/204126265.db2.gz QHEFELKSIFTQDS-LJQANCHMSA-N 0 0 394.862 4.850 50 30 GJEARN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000005029557 204104303 /nfs/dbraw/zinc/10/43/03/204104303.db2.gz PSGAAPLEWMOORI-PEINSRQWSA-N 0 0 386.532 4.655 50 30 fda GJEARN COc1cccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)c1 ZINC000006028393 204162148 /nfs/dbraw/zinc/16/21/48/204162148.db2.gz IZXBJWUQRCQEEV-UHFFFAOYSA-N 0 0 399.475 4.558 50 30 GJEARN Cc1ccc(-n2c(S[C@H](C)C#N)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000006056920 204163058 /nfs/dbraw/zinc/16/30/58/204163058.db2.gz FZZABIKTAMQBNI-CYBMUJFWSA-N 0 0 381.526 4.639 50 30 GJEARN COc1ccc2ccccc2c1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000006093359 204164074 /nfs/dbraw/zinc/16/40/74/204164074.db2.gz LDROVQZRMYUSED-WSDLNYQXSA-N 0 0 394.887 4.931 50 30 GJEARN O=C1C[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000006819488 204213105 /nfs/dbraw/zinc/21/31/05/204213105.db2.gz LOVQJKOPYRPUKU-IUODEOHRSA-N 0 0 386.278 4.998 50 30 GJEARN O=C(Nc1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F ZINC000006843938 204215167 /nfs/dbraw/zinc/21/51/67/204215167.db2.gz JXOIMJFRROBTTE-UHFFFAOYSA-N 0 0 392.152 4.722 50 30 GJEARN Cc1ccc(S(=O)(=O)NN=C2CCCCCCCCCCC2)cc1[N+](=O)[O-] ZINC000007140952 204233283 /nfs/dbraw/zinc/23/32/83/204233283.db2.gz YLARKCCRBMWDDQ-UHFFFAOYSA-N 0 0 395.525 4.842 50 30 GJEARN N#Cc1c2c(sc1NC(=O)Cc1csc(-c3ccccc3)n1)CCCC2 ZINC000007995722 204257489 /nfs/dbraw/zinc/25/74/89/204257489.db2.gz RJPGLVILIOKUGU-UHFFFAOYSA-N 0 0 379.510 4.803 50 30 GJEARN Cc1cc(C)c(C#N)c(SCC(=O)NC2c3ccccc3-c3ccccc32)n1 ZINC000009658577 204319403 /nfs/dbraw/zinc/31/94/03/204319403.db2.gz CRFBAHNJJLVBDO-UHFFFAOYSA-N 0 0 385.492 4.548 50 30 GJEARN Cc1sc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)nc1-c1ccc(F)c(F)c1 ZINC000009125691 204299408 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50 30 GJEARN Cc1sc(NC(=O)Cn2c(SC(C)C)nc3ccccc32)c(C#N)c1C ZINC000014077908 570287335 /nfs/dbraw/zinc/28/73/35/570287335.db2.gz WTQSPDJKVDKSCY-UHFFFAOYSA-N 0 0 384.530 4.726 50 30 GJEARN Cc1ccc([C@@H](NC(=O)[C@H](C)Oc2ccc(C#N)cc2)c2cccs2)cc1 ZINC000012925927 570296503 /nfs/dbraw/zinc/29/65/03/570296503.db2.gz WFIGVOHPHITTNY-HRAATJIYSA-N 0 0 376.481 4.601 50 30 GJEARN C=CCN(C(=O)Cc1c(C)nc2ccccc2c1C)c1nc2c(s1)CCCC2 ZINC000023656583 570300567 /nfs/dbraw/zinc/30/05/67/570300567.db2.gz DTANDCPKKSGPEM-UHFFFAOYSA-N 0 0 391.540 4.949 50 30 GJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCC ZINC000002895670 570317488 /nfs/dbraw/zinc/31/74/88/570317488.db2.gz PYOCKBFYIRMNOE-JOCHJYFZSA-N 0 0 397.515 4.787 50 30 GJEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccco2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002940897 570319068 /nfs/dbraw/zinc/31/90/68/570319068.db2.gz PPQXAUSATHRBIQ-NRFANRHFSA-N 0 0 383.488 4.760 50 30 GJEARN C=CCn1c(C)nnc1S[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 ZINC000053422625 570322724 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CCCC[C@H]1S/C(=N/N=C/c2ccccc2)N(Cc2ccc(F)cc2)C1=O ZINC000004903254 570360732 /nfs/dbraw/zinc/36/07/32/570360732.db2.gz GICNSIHFHINLAU-GSGORFQQSA-N 0 0 383.492 4.850 50 30 GJEARN CCn1nccc1/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 ZINC000118921959 570368018 /nfs/dbraw/zinc/36/80/18/570368018.db2.gz FCJZEZIAZQLHTC-YJVGPMGZSA-N 0 0 394.559 4.789 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000004934541 570373426 /nfs/dbraw/zinc/37/34/26/570373426.db2.gz FZTCECIAKWXJDK-GOSISDBHSA-N 0 0 387.838 4.858 50 30 GJEARN CN(C)c1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc1 ZINC000004413750 570374306 /nfs/dbraw/zinc/37/43/06/570374306.db2.gz MSTNDOSNWIVCBJ-JOCHJYFZSA-N 0 0 390.483 4.682 50 30 GJEARN C=CCN(Cc1csc(COc2cccc(C)c2C)n1)C(=O)c1ccco1 ZINC000036114330 570383450 /nfs/dbraw/zinc/38/34/50/570383450.db2.gz MHHAYOBRZRUGKK-UHFFFAOYSA-N 0 0 382.485 4.760 50 30 GJEARN COc1cccc(/C=C2/S/C(=N/c3ccccc3)N(C(C)C)C2=O)c1OC ZINC000004664336 570390847 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/nfs/dbraw/zinc/98/37/21/570983721.db2.gz OHPZIWXVBDYVCF-NRFANRHFSA-N 0 0 392.499 4.704 50 30 GJEARN CCOc1ccc(/N=C2\c3cc(OC)cc4c3N(C2=O)C(C)(C)C[C@@H]4C)cc1 ZINC000001411212 570988065 /nfs/dbraw/zinc/98/80/65/570988065.db2.gz CNEWJPWUGCTXIP-VSSLKNPCSA-N 0 0 378.472 4.847 50 30 GJEARN CSc1nc(C2CC2)cc(C(=O)N[C@@H]2CCc3c2cccc3Cl)c1C#N ZINC000083992803 570989602 /nfs/dbraw/zinc/98/96/02/570989602.db2.gz XUHMUXSXGYYPCU-QGZVFWFLSA-N 0 0 383.904 4.623 50 30 GJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 ZINC000008997271 570995425 /nfs/dbraw/zinc/99/54/25/570995425.db2.gz QGYBWQPLEKORIJ-QFIPXVFZSA-N 0 0 375.472 4.635 50 30 GJEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2ccncc2)c1 ZINC000045939407 571000832 /nfs/dbraw/zinc/00/08/32/571000832.db2.gz ANHYNVDYXNIMLM-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN Cc1ccccc1C(=O)N=C(NCc1ccncc1)Nc1cccc(C(C)C)c1 ZINC000045940553 571001796 /nfs/dbraw/zinc/00/17/96/571001796.db2.gz YUZGSCSKQGAFFT-UHFFFAOYSA-N 0 0 386.499 4.912 50 30 GJEARN CCc1c(C)sc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1C#N ZINC000001438001 571002604 /nfs/dbraw/zinc/00/26/04/571002604.db2.gz WTRWKHSRWGRCHZ-UHFFFAOYSA-N 0 0 398.340 4.924 50 30 GJEARN O=[N+]([O-])c1ccc(N=NC(=CCc2cccs2)c2ccco2)c([N+](=O)[O-])c1 ZINC000252600252 571004794 /nfs/dbraw/zinc/00/47/94/571004794.db2.gz DPUCZUOWSHGZNS-PAKRPNIGSA-N 0 0 384.373 4.687 50 30 GJEARN N#Cc1cc(NC(=O)N2CCC[C@@H]2c2ccsc2)ccc1OCC(F)(F)F ZINC000046033290 571014310 /nfs/dbraw/zinc/01/43/10/571014310.db2.gz XJBGDLKFWXYFDD-OAHLLOKOSA-N 0 0 395.406 4.930 50 30 GJEARN CN(C)c1ccc(C=NN=C(Cc2nc3ccccc3[nH]2)c2ccccc2)cc1 ZINC000252613729 571016633 /nfs/dbraw/zinc/01/66/33/571016633.db2.gz JDKVPFGYSBDBOF-UHFFFAOYSA-N 0 0 381.483 4.695 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cc(Cl)ccc2C)c1 ZINC000046125277 571024040 /nfs/dbraw/zinc/02/40/40/571024040.db2.gz BTLVVRVGYPSOLZ-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN CCOC(=O)C1=C(NC(=O)c2cc3c(s2)CCC3)Nc2ccccc2N=C1C ZINC000084792475 571038449 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CN1C(=O)C(=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc21 ZINC000100322621 530039740 /nfs/dbraw/zinc/03/97/40/530039740.db2.gz MSPRYGKLSWXGFR-LPYMAVHISA-N 0 0 388.176 4.805 50 30 GJEARN COc1ccc(N(C(C)=O)c2nc(/C=C3\Cc4ccccc4C3=O)cs2)cc1 ZINC000014197010 210109745 /nfs/dbraw/zinc/10/97/45/210109745.db2.gz QLZRMRNDFMDTLM-FOWTUZBSSA-N 0 0 390.464 4.659 50 30 GJEARN COc1cc(/C=C2\CSc3ccccc3C2=O)cc(OC)c1OC(F)F ZINC000012978653 210038312 /nfs/dbraw/zinc/03/83/12/210038312.db2.gz KTLCREXVORTUAW-KPKJPENVSA-N 0 0 378.396 4.677 50 30 GJEARN Cc1nnc(Oc2ccc3c(c2)oc(C)c(-c2ccccc2)c3=O)c(C#N)c1C ZINC000012944973 210033576 /nfs/dbraw/zinc/03/35/76/210033576.db2.gz XBBKKWBHHYKQHS-UHFFFAOYSA-N 0 0 383.407 4.839 50 30 GJEARN N#Cc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1 ZINC000010442819 209860194 /nfs/dbraw/zinc/86/01/94/209860194.db2.gz KWYWTLGQNQISDG-UHFFFAOYSA-N 0 0 387.439 4.689 50 30 GJEARN CCCCSc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C1C(=O)CCCC1=N2 ZINC000006738223 209676603 /nfs/dbraw/zinc/67/66/03/209676603.db2.gz 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GJEARN COc1cccc(CN(C(=O)Nc2ccc(C#N)cc2)C2CCCC2)c1OC ZINC000299803173 212041289 /nfs/dbraw/zinc/04/12/89/212041289.db2.gz ZDSKTQOQNAUFFK-UHFFFAOYSA-N 0 0 379.460 4.552 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C)cc2)SC1=S ZINC000013942247 203776638 /nfs/dbraw/zinc/77/66/38/203776638.db2.gz NJBJFRICSKNFKZ-UYRXBGFRSA-N 0 0 381.522 4.961 50 30 GJEARN C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O ZINC000004081867 203825421 /nfs/dbraw/zinc/82/54/21/203825421.db2.gz XSNMCQGNVPSIQM-CKOZHMEPSA-N 0 0 384.516 4.575 50 30 biogenic GJEARN N#Cc1nc(COc2ccc(Br)cc2)oc1NCCc1ccccc1 ZINC000000934599 203865900 /nfs/dbraw/zinc/86/59/00/203865900.db2.gz WRWBBBZVQUQEPZ-UHFFFAOYSA-N 0 0 398.260 4.542 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)c(F)c1 ZINC000002190475 203929726 /nfs/dbraw/zinc/92/97/26/203929726.db2.gz HJEMXWGGIUQZOP-IBGZPJMESA-N 0 0 389.442 4.522 50 30 GJEARN COc1ccc(N2C(=O)C[C@@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000003102159 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396.874 4.571 50 30 GJEARN COc1ccc(C(=O)Nc2cccc(/C=C3/CCc4cc(O)ccc4C3=O)c2)cc1 ZINC000096402132 523754762 /nfs/dbraw/zinc/75/47/62/523754762.db2.gz XKDMHPIQZQQSAF-UYRXBGFRSA-N 0 0 399.446 4.866 50 30 GJEARN O=C(c1ccccc1C(F)(F)F)N1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 ZINC000263640132 534747601 /nfs/dbraw/zinc/74/76/01/534747601.db2.gz YSILQKCTQNWXKZ-IUCAKERBSA-N 0 0 393.249 4.908 50 30 GJEARN CN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccccc1Oc1ccccc1 ZINC000005586246 523967997 /nfs/dbraw/zinc/96/79/97/523967997.db2.gz NKVBNQFLXFFBAU-FSALDASDSA-N 0 0 376.378 4.981 50 30 GJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1c(F)cccc1Cl ZINC000032942950 524034662 /nfs/dbraw/zinc/03/46/62/524034662.db2.gz OYOIJVDMYSFUAP-WQRHYEAKSA-N 0 0 387.838 4.517 50 30 GJEARN CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 ZINC000021722119 524077106 /nfs/dbraw/zinc/07/71/06/524077106.db2.gz NBVLYAAHOPPHEU-QFIPXVFZSA-N 0 0 389.499 4.951 50 30 GJEARN COc1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 ZINC000005907743 524120084 /nfs/dbraw/zinc/12/00/84/524120084.db2.gz DFINTGMIGZFUBI-QRVIBDJDSA-N 0 0 388.419 4.899 50 30 biogenic GJEARN COc1cccc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000013571472 524135508 /nfs/dbraw/zinc/13/55/08/524135508.db2.gz RIRVOPAMNOAIQM-JOCHJYFZSA-N 0 0 393.483 4.913 50 30 GJEARN Cc1cccc(N/N=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)c1 ZINC000033745883 524529050 /nfs/dbraw/zinc/52/90/50/524529050.db2.gz LLNNFERDKRZJGJ-KOEQRZSOSA-N 0 0 386.436 4.565 50 30 GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102801035 524531139 /nfs/dbraw/zinc/53/11/39/524531139.db2.gz WVUMMXVPFRBGTG-MRJHHRETSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1ccc(CSc2nncn2/N=C/c2cccc(Br)c2)cc1 ZINC000000940355 524652671 /nfs/dbraw/zinc/65/26/71/524652671.db2.gz HTJKAUMTWFXNPT-KEBDBYFISA-N 0 0 387.306 4.524 50 30 GJEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(C)c1 ZINC000102800853 524743671 /nfs/dbraw/zinc/74/36/71/524743671.db2.gz PTAFJOQBGWNJLP-HOGKFDNTSA-N 0 0 399.446 4.630 50 30 GJEARN Cc1ccc(Cn2cccc2/C=N\NC(=S)Nc2cccc(C)c2C)cc1 ZINC000004669749 524771833 /nfs/dbraw/zinc/77/18/33/524771833.db2.gz DLUDSJMZWFMLQJ-UCQKPKSFSA-N 0 0 376.529 4.782 50 30 GJEARN Cc1ccc(NN=C(CNC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000018193634 524914701 /nfs/dbraw/zinc/91/47/01/524914701.db2.gz FSARXLBWZGUXPT-QLYXXIJNSA-N 0 0 377.875 4.895 50 30 GJEARN COc1ccc([C@@H]2CC(=O)C=C(Nc3sc4c(c3C#N)CCCC4)C2)cc1 ZINC000100151129 525234427 /nfs/dbraw/zinc/23/44/27/525234427.db2.gz BQFVHBQPLUMAHS-HNNXBMFYSA-N 0 0 378.497 4.950 50 30 GJEARN C[C@H](NC(=O)c1ccccc1SCC#N)c1ccc(OC(F)(F)F)cc1 ZINC000036394674 525240273 /nfs/dbraw/zinc/24/02/73/525240273.db2.gz OPGNYMRAKIIWGC-LBPRGKRZSA-N 0 0 380.391 4.692 50 30 GJEARN COc1ccc([C@@H]2c3c(onc3C(C)(C)C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000020716419 525278765 /nfs/dbraw/zinc/27/87/65/525278765.db2.gz GSHAUYKOPGUFRQ-KRWDZBQOSA-N 0 0 396.487 4.887 50 30 GJEARN Cc1c(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cnn1C ZINC000105262583 525519404 /nfs/dbraw/zinc/51/94/04/525519404.db2.gz YXWCFPYLJKIHKI-PDAWTAPSSA-N 0 0 390.531 4.765 50 30 biogenic GJEARN Cc1c(/N=C/c2cccc(OCc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C ZINC000001107500 525521041 /nfs/dbraw/zinc/52/10/41/525521041.db2.gz NSQJYPIRSYAJES-YZSQISJMSA-N 0 0 397.478 4.814 50 30 GJEARN Cc1ccc(S(=O)(=O)OCC[C@@](O)(c2ccccc2)C2CCCCC2)cc1 ZINC000002166690 525621853 /nfs/dbraw/zinc/62/18/53/525621853.db2.gz IUSABRDBRWPFEW-JOCHJYFZSA-N 0 0 388.529 4.559 50 30 GJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4F)ccc3C2=O)c1 ZINC000005150000 525767970 /nfs/dbraw/zinc/76/79/70/525767970.db2.gz FPFKVCHELUQPFC-MTJSOVHGSA-N 0 0 390.366 4.670 50 30 GJEARN COc1cccc(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)c1 ZINC000026128766 526245229 /nfs/dbraw/zinc/24/52/29/526245229.db2.gz ISRDVAKIDFJVLI-QGZVFWFLSA-N 0 0 380.494 4.787 50 30 GJEARN O=C(O/N=C/c1ccccc1Cl)c1cnn(-c2ccccc2)c1C(F)(F)F ZINC000001026451 526414178 /nfs/dbraw/zinc/41/41/78/526414178.db2.gz GWEILEJZICKOPQ-YSURURNPSA-N 0 0 393.752 4.735 50 30 GJEARN O=C(Oc1ccc(/C=N/c2ccccc2Br)cc1)c1ccccn1 ZINC000100852750 526440092 /nfs/dbraw/zinc/44/00/92/526440092.db2.gz KHKXEIKTXNSIJJ-LPYMAVHISA-N 0 0 381.229 4.814 50 30 GJEARN N#CCCN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1 ZINC000003285537 526450427 /nfs/dbraw/zinc/45/04/27/526450427.db2.gz ISPNJMAAWSFXDC-UHFFFAOYSA-N 0 0 399.450 4.534 50 30 GJEARN N#CCCN(C(=O)COC(=O)c1sc2ccccc2c1Cl)c1ccccc1 ZINC000003238819 526451141 /nfs/dbraw/zinc/45/11/41/526451141.db2.gz VQATYZADRQAKBF-UHFFFAOYSA-N 0 0 398.871 4.658 50 30 GJEARN N#CCCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 ZINC000003303851 526452043 /nfs/dbraw/zinc/45/20/43/526452043.db2.gz QHLXGQJAXBDUQN-UHFFFAOYSA-N 0 0 399.825 4.793 50 30 GJEARN N#CCSc1ccccc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000003352796 526479010 /nfs/dbraw/zinc/47/90/10/526479010.db2.gz GZFUXBPGFOVZDP-UHFFFAOYSA-N 0 0 399.475 4.858 50 30 GJEARN Cc1noc2c1[C@H](c1cccc(C)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028052996 526676296 /nfs/dbraw/zinc/67/62/96/526676296.db2.gz YYUYJWQOGMNANW-VGSWGCGISA-N 0 0 386.451 4.955 50 30 GJEARN Cc1noc2c1[C@@H](c1cccs1)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2 ZINC000020734237 526676552 /nfs/dbraw/zinc/67/65/52/526676552.db2.gz JEFKPYRKGZMBSC-MPBGBICISA-N 0 0 378.453 4.708 50 30 GJEARN Cc1noc2c1[C@H](c1ccccc1F)C1=C(C[C@H](c3ccccc3O)CC1=O)N2 ZINC000033321176 526676808 /nfs/dbraw/zinc/67/68/08/526676808.db2.gz PHRUYXRDEOUBGD-ZSEKCTLFSA-N 0 0 390.414 4.786 50 30 GJEARN O=C(c1cccc(Oc2ncccn2)c1)N(CC#Cc1ccccc1)C1CCCC1 ZINC000055211114 526776121 /nfs/dbraw/zinc/77/61/21/526776121.db2.gz GSWUWJXTVDWTGL-UHFFFAOYSA-N 0 0 397.478 4.705 50 30 GJEARN N=C(CSc1ccc(Cl)cc1)NOC(=O)c1ccc(C(F)(F)F)cc1 ZINC000004394423 526814806 /nfs/dbraw/zinc/81/48/06/526814806.db2.gz LEALRQGBGATGPV-UHFFFAOYSA-N 0 0 388.798 4.580 50 30 GJEARN FC(F)(F)/C(=N/OCO/N=C(\c1ccccc1)C(F)(F)F)c1ccccc1 ZINC000004480763 527661902 /nfs/dbraw/zinc/66/19/02/527661902.db2.gz CYUNBKKVERTLPN-KOJZRSEWSA-N 0 0 390.283 4.910 50 30 GJEARN CCOc1cc(CN=Nc2nc(CC)nc3sc4c(c32)CCCC4)ccc1O ZINC000004738409 528200363 /nfs/dbraw/zinc/20/03/63/528200363.db2.gz CSRUSGHYTCUAMO-WSDLNYQXSA-N 0 0 396.516 4.683 50 30 GJEARN CCOCC1(CNC(=O)c2cccc(-c3ccc(C#N)c(Cl)c3)c2)CCC1 ZINC000426500086 528590213 /nfs/dbraw/zinc/59/02/13/528590213.db2.gz LDJFIANACFTCAI-UHFFFAOYSA-N 0 0 382.891 4.815 50 30 GJEARN Brc1ccc(/C=N/N=C/c2ccc(Br)s2)s1 ZINC000002059563 570272802 /nfs/dbraw/zinc/27/28/02/570272802.db2.gz XVTZWVIVQKIQPU-ACFHMISVSA-N 0 0 378.114 4.788 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Cl)c2C)c1 ZINC000046125636 570209941 /nfs/dbraw/zinc/20/99/41/570209941.db2.gz XPBRAXLEZMUTRP-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN O=C(/C=C/c1ccccc1[N+](=O)[O-])C(C(=O)c1ccccc1)=C1SCCS1 ZINC000000701929 570218268 /nfs/dbraw/zinc/21/82/68/570218268.db2.gz SDOGYIANWSEDSO-ZHACJKMWSA-N 0 0 397.477 4.752 50 30 GJEARN CN(CCO)c1ccc(C(F)(F)F)cc1/N=C/c1c(O)ccc2ccccc21 ZINC000000709835 570219306 /nfs/dbraw/zinc/21/93/06/570219306.db2.gz OQOBTCYQSSSBMI-DHRITJCHSA-N 0 0 388.389 4.743 50 30 GJEARN Cc1ccc(C)c(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)c1C ZINC000001443157 570220978 /nfs/dbraw/zinc/22/09/78/570220978.db2.gz HZIOJPVLZNMRSE-UHFFFAOYSA-N 0 0 379.423 4.881 50 30 GJEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@@H](c1cccnc1)N2 ZINC000000864945 570227287 /nfs/dbraw/zinc/22/72/87/570227287.db2.gz FNALTXYLEFCPQV-XMMPIXPASA-N 0 0 395.462 4.898 50 30 GJEARN Cc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)s1 ZINC000001007314 570234791 /nfs/dbraw/zinc/23/47/91/570234791.db2.gz GHMWIEYPOZYIOW-JYRVWZFOSA-N 0 0 379.304 4.711 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2cccs2)s1 ZINC000001032096 570236293 /nfs/dbraw/zinc/23/62/93/570236293.db2.gz IKEBCZZKZYEQBX-IBGZPJMESA-N 0 0 385.510 4.618 50 30 GJEARN COc1ccc(C(=O)C=CNc2ccc(Cl)cc2Br)cc1OC ZINC000001152185 570249153 /nfs/dbraw/zinc/24/91/53/570249153.db2.gz KRQGHHKOZKBTNV-BQYQJAHWSA-N 0 0 396.668 4.928 50 30 GJEARN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000001156273 570250216 /nfs/dbraw/zinc/25/02/16/570250216.db2.gz NIRPKVHYMIIALH-UHFFFAOYSA-N 0 0 388.847 4.572 50 30 GJEARN O=C(Nc1ccccc1C#Cc1ccccc1NC(=O)c1ccco1)c1ccco1 ZINC000001445627 570251892 /nfs/dbraw/zinc/25/18/92/570251892.db2.gz LQAXZKDBVRYFIF-UHFFFAOYSA-N 0 0 396.402 4.777 50 30 GJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1 ZINC000002213102 570252819 /nfs/dbraw/zinc/25/28/19/570252819.db2.gz BHXFSOZVBKNXEG-UHFFFAOYSA-N 0 0 396.903 4.860 50 30 GJEARN C=CCNC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000002182367 570252833 /nfs/dbraw/zinc/25/28/33/570252833.db2.gz FSTZYSSIRJXFGR-CYBMUJFWSA-N 0 0 386.517 4.660 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cccs1 ZINC000001175181 570254324 /nfs/dbraw/zinc/25/43/24/570254324.db2.gz SHDQCTZJRHEVMD-UHFFFAOYSA-N 0 0 390.921 4.577 50 30 GJEARN Cc1ccc(C(C)C)c(OCCn2cc(/C=N/n3cnnc3)c3ccccc32)c1 ZINC000001184709 570256243 /nfs/dbraw/zinc/25/62/43/570256243.db2.gz QJLVGYQYWOHPGU-LGJNPRDNSA-N 0 0 387.487 4.626 50 30 GJEARN N#C[C@@H](C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000001622552 570266033 /nfs/dbraw/zinc/26/60/33/570266033.db2.gz KPHKFYCDHKKXIP-OAHLLOKOSA-N 0 0 375.255 4.979 50 30 GJEARN CCCCc1nnc(NC(=O)c2sc(-n3cccc3)nc2CCC)s1 ZINC000049547245 570269393 /nfs/dbraw/zinc/26/93/93/570269393.db2.gz PKDLERFVFMGTES-UHFFFAOYSA-N 0 0 375.523 4.717 50 30 GJEARN Cc1sc2nc(CN3CCCCC3)nc(Oc3ccc(C#N)cc3)c2c1C ZINC000012904950 570289475 /nfs/dbraw/zinc/28/94/75/570289475.db2.gz JMCSLRZKVVCHAU-UHFFFAOYSA-N 0 0 378.501 4.958 50 30 GJEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1)CC[C@H](c1ccccc1)C2 ZINC000000689538 570292484 /nfs/dbraw/zinc/29/24/84/570292484.db2.gz KTZKTZWEVXGLQG-SFHVURJKSA-N 0 0 399.519 4.957 50 30 GJEARN N#Cc1c(NC(=O)C2=C(c3ccccc3)SCCO2)sc2c1CCCC2 ZINC000012321719 570313882 /nfs/dbraw/zinc/31/38/82/570313882.db2.gz LZCVJEITUAKQDQ-UHFFFAOYSA-N 0 0 382.510 4.569 50 30 GJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C)cc2)cc1 ZINC000006187907 570319043 /nfs/dbraw/zinc/31/90/43/570319043.db2.gz KWVUJULFQGGCBN-NRFANRHFSA-N 0 0 387.435 4.675 50 30 GJEARN N#Cc1ccccc1-c1ccc(COC(=O)c2ccc(C(F)(F)F)nc2)cc1 ZINC000026437194 570327188 /nfs/dbraw/zinc/32/71/88/570327188.db2.gz KGAINOQZZNGCNV-UHFFFAOYSA-N 0 0 382.341 4.996 50 30 GJEARN N#CCC[C@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000003133166 570329957 /nfs/dbraw/zinc/32/99/57/570329957.db2.gz WWGCKCMONUDFAC-CQSZACIVSA-N 0 0 388.798 4.573 50 30 GJEARN O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Cc2ccccc2)ccc1O ZINC000005774000 570347992 /nfs/dbraw/zinc/34/79/92/570347992.db2.gz SNTLPJAUGXLFID-RCCKNPSSSA-N 0 0 386.476 4.875 50 30 GJEARN COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(F)cc2)cc1 ZINC000006280076 570359659 /nfs/dbraw/zinc/35/96/59/570359659.db2.gz CEMBBNLQARDWPT-UHFFFAOYSA-N 0 0 392.434 4.817 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1c(F)cccc1Cl ZINC000004918464 570365797 /nfs/dbraw/zinc/36/57/97/570365797.db2.gz OONMRNPSQBMJQL-FOIQADDNSA-N 0 0 390.813 4.938 50 30 GJEARN CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118921931 570368101 /nfs/dbraw/zinc/36/81/01/570368101.db2.gz ZZCLFVCHZVPTRZ-NOIJJOMZSA-N 0 0 396.575 4.869 50 30 GJEARN CCn1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 ZINC000118928049 570368745 /nfs/dbraw/zinc/36/87/45/570368745.db2.gz PWQGLTOZXWPJJS-IQUDDEAWSA-N 0 0 394.559 4.789 50 30 GJEARN C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000004936315 570374305 /nfs/dbraw/zinc/37/43/05/570374305.db2.gz FNJFIHXNMGSEJN-OAHLLOKOSA-N 0 0 394.500 4.684 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000004936334 570374476 /nfs/dbraw/zinc/37/44/76/570374476.db2.gz PHFFAYUDDXIRGO-LJQANCHMSA-N 0 0 399.874 4.727 50 30 GJEARN Cc1cc(-c2ccccc2)nc(N=NCc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000004595756 570386522 /nfs/dbraw/zinc/38/65/22/570386522.db2.gz BJTUSAPLVJPOQA-KTZMUZOWSA-N 0 0 378.304 4.594 50 30 GJEARN Cc1nc(NN=Cc2c(F)c(F)c(F)c(F)c2F)cc(-c2ccccc2)n1 ZINC000004595555 570386707 /nfs/dbraw/zinc/38/67/07/570386707.db2.gz YRTBAIXJONHLOH-KTZMUZOWSA-N 0 0 378.304 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/nfs/dbraw/zinc/67/28/04/209672804.db2.gz RECHAYLTZQVRCK-JOCHJYFZSA-N 0 0 390.458 4.741 50 30 GJEARN O=C1Nc2ccc(Br)cc2C1=NNc1cccc(Cl)c1Cl ZINC000004587231 209500031 /nfs/dbraw/zinc/50/00/31/209500031.db2.gz PGBCDAVNKFMJOA-UHFFFAOYSA-N 0 0 385.048 4.524 50 30 GJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cccc([N+](=O)[O-])c1 ZINC000003256814 209419107 /nfs/dbraw/zinc/41/91/07/209419107.db2.gz RLQQSYOJPAQPBT-UHFFFAOYSA-N 0 0 390.420 4.975 50 30 GJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC(C)C ZINC000003094387 209410965 /nfs/dbraw/zinc/41/09/65/209410965.db2.gz ZFEGYHGHCUXYIV-QFIPXVFZSA-N 0 0 397.515 4.785 50 30 GJEARN CCOc1ccc(NC(=O)CSc2nc(CC)c3c(c2C#N)CCCC3)cc1 ZINC000002690411 209378503 /nfs/dbraw/zinc/37/85/03/209378503.db2.gz OELRPRVBXUIVLK-UHFFFAOYSA-N 0 0 395.528 4.524 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000002063652 209345375 /nfs/dbraw/zinc/34/53/75/209345375.db2.gz KQACTXOQXYZGMZ-SFHVURJKSA-N 0 0 394.298 4.915 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCC ZINC000002055145 209344773 /nfs/dbraw/zinc/34/47/73/209344773.db2.gz NRXOHFUGFJDXIW-NRFANRHFSA-N 0 0 397.515 4.643 50 30 GJEARN CCc1cccc2sc(N(Cc3ccncc3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000010254241 209323645 /nfs/dbraw/zinc/32/36/45/209323645.db2.gz YTLBDTHKKMERGX-UHFFFAOYSA-N 0 0 398.491 4.972 50 30 GJEARN CC(C)c1cc(N2CCN(c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000001473003 209331333 /nfs/dbraw/zinc/33/13/33/209331333.db2.gz KPPNESARGBUOJP-UHFFFAOYSA-N 0 0 395.510 4.809 50 30 GJEARN CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@H](c1cccc2ccccc21)C(C#N)C#N ZINC000001187580 209312120 /nfs/dbraw/zinc/31/21/20/209312120.db2.gz ZZCZBMVHONJCBA-PKTZIBPZSA-N 0 0 399.425 4.570 50 30 GJEARN COc1ccc(Cc2c(-c3ccc(OC)cc3)oc(=O)c(C#N)c2SC)cc1 ZINC000000988110 209286500 /nfs/dbraw/zinc/28/65/00/209286500.db2.gz RDWXRMYBBYVIQH-UHFFFAOYSA-N 0 0 393.464 4.508 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000000674467 209257914 /nfs/dbraw/zinc/25/79/14/209257914.db2.gz NGMPDSNYYFJLLQ-OAQYLSRUSA-N 0 0 397.515 4.641 50 30 GJEARN CN1c2ccccc2/C(=N/N=C2\CCCc3c4cc(C(C)(C)C)ccc4[nH]c32)C1=O ZINC000000653286 209255773 /nfs/dbraw/zinc/25/57/73/209255773.db2.gz XIJYCRLQCSIOTQ-BZUKKUDCSA-N 0 0 398.510 4.972 50 30 GJEARN Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000647623 209255632 /nfs/dbraw/zinc/25/56/32/209255632.db2.gz WBMFCSWUYHUKII-LBPRGKRZSA-N 0 0 377.469 4.960 50 30 GJEARN C[C@@H](NC(=O)c1ccccc1F)c1nc2ccccc2n1Cc1ccc(C#N)cc1 ZINC000000636342 209253273 /nfs/dbraw/zinc/25/32/73/209253273.db2.gz GURIGJRLWDXVRO-MRXNPFEDSA-N 0 0 398.441 4.586 50 30 GJEARN C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(Br)cc1 ZINC000001172419 203778396 /nfs/dbraw/zinc/77/83/96/203778396.db2.gz OQBQNXGVHACDGP-UHFFFAOYSA-N 0 0 375.262 4.968 50 30 GJEARN COc1ccc(OC)c(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)c1 ZINC000012862967 203829019 /nfs/dbraw/zinc/82/90/19/203829019.db2.gz JYCRLAIDGRFHJU-QRVIBDJDSA-N 0 0 388.419 4.899 50 30 biogenic GJEARN Cc1ccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)o1 ZINC000000781678 203851868 /nfs/dbraw/zinc/85/18/68/203851868.db2.gz VCMAIUUZPHYLHO-QFIPXVFZSA-N 0 0 383.488 4.822 50 30 GJEARN Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cn2c3ccccc3nc2c1C#N ZINC000002347595 203938818 /nfs/dbraw/zinc/93/88/18/203938818.db2.gz UOBFLWZAGZTHOL-UHFFFAOYSA-N 0 0 394.356 4.939 50 30 GJEARN N#Cc1ccc(CSc2nc3c(c(-c4ccco4)c2C#N)C(=O)CCC3)cc1 ZINC000003418642 204005695 /nfs/dbraw/zinc/00/56/95/204005695.db2.gz KQMHTWPLLCZSBG-UHFFFAOYSA-N 0 0 385.448 4.896 50 30 GJEARN COC(=O)c1ccc([C@@H]2c3c(ccc4nc(C)ccc43)NC3=C2C(=O)CCC3)cc1 ZINC000004184930 204031686 /nfs/dbraw/zinc/03/16/86/204031686.db2.gz PMOYQRUNVJBSRB-JOCHJYFZSA-N 0 0 398.462 4.894 50 30 GJEARN COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(Cl)c1O ZINC000004696372 204065512 /nfs/dbraw/zinc/06/55/12/204065512.db2.gz UMKIEDSVCBEMKO-SXGWCWSVSA-N 0 0 388.876 4.563 50 30 GJEARN C[C@@H](Oc1ccc(F)cc1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000004750444 204073688 /nfs/dbraw/zinc/07/36/88/204073688.db2.gz DUTGSXOBDMKFML-LLVKDONJSA-N 0 0 376.428 4.573 50 30 GJEARN O=C1C[C@@H](c2ccco2)CC2=Nc3nc4ccccc4n3[C@H](c3ccccc3O)C12 ZINC000004809677 204076792 /nfs/dbraw/zinc/07/67/92/204076792.db2.gz KSWFLBREQGMZSW-LFVRLGFBSA-N 0 0 397.434 4.751 50 30 GJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1 ZINC000004458332 204045500 /nfs/dbraw/zinc/04/55/00/204045500.db2.gz DEJXYMRMJRHVIF-KAXIZBKFSA-N 0 0 397.525 4.689 50 30 GJEARN CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000004914097 204091201 /nfs/dbraw/zinc/09/12/01/204091201.db2.gz IBVAVDLBBWNPKN-DOTOQJQBSA-N 0 0 381.497 4.541 50 30 GJEARN O=C1c2ccccc2[C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N12 ZINC000004536538 204051295 /nfs/dbraw/zinc/05/12/95/204051295.db2.gz IIALNEPCMBWVKM-QKFKETGDSA-N 0 0 382.419 4.807 50 30 GJEARN CCOc1cccc2cc(C(=O)/C=C/c3ccc(N(CC)CC)cc3)c(=O)oc21 ZINC000004598244 204056493 /nfs/dbraw/zinc/05/64/93/204056493.db2.gz PBDPECHRVNGMLL-NTCAYCPXSA-N 0 0 391.467 4.934 50 30 GJEARN CCOc1cccc2cc(C(=O)/C=C/c3ccc(Br)cc3)c(=O)oc21 ZINC000004598228 204056959 /nfs/dbraw/zinc/05/69/59/204056959.db2.gz MLEHMXQTRMJUKY-DHZHZOJOSA-N 0 0 399.240 4.850 50 30 GJEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 ZINC000005095415 204110818 /nfs/dbraw/zinc/11/08/18/204110818.db2.gz YBQBCFRFSKVWBR-JOCHJYFZSA-N 0 0 395.499 4.626 50 30 GJEARN Cc1cc([N-][NH+]=Cc2ccc(N(C)C)cc2)c2cc(Br)ccc2n1 ZINC000005180589 204118303 /nfs/dbraw/zinc/11/83/03/204118303.db2.gz SHUASIPODXUPQZ-CIAFOILYSA-N 0 0 383.293 4.818 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccccc1F ZINC000005008690 204101927 /nfs/dbraw/zinc/10/19/27/204101927.db2.gz CIPREOLHTBZXJC-YIGWSHRMSA-N 0 0 378.447 4.651 50 30 GJEARN COc1ccc2c(c1)CCCC2N=Nc1ncnc2sc3c(c21)CCCC3 ZINC000005720940 204148383 /nfs/dbraw/zinc/14/83/83/204148383.db2.gz JMDQBKXTXMBXNV-JJIBRWJFSA-N 0 0 378.501 4.731 50 30 GJEARN O=C(O/N=C1/c2ccccc2N(c2ccccc2)C1=O)c1cccc(Cl)c1 ZINC000005483742 204135057 /nfs/dbraw/zinc/13/50/57/204135057.db2.gz WSZVJSNITHQBLY-NMWGTECJSA-N 0 0 376.799 4.579 50 30 GJEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2C)cc1 ZINC000005486209 204136640 /nfs/dbraw/zinc/13/66/40/204136640.db2.gz HQUXQMZSZRKEGC-HNNXBMFYSA-N 0 0 390.483 4.799 50 30 GJEARN CC1(C)C[C@]2(CCO1)C(Nc1ccccc1)=NC(=S)N2Cc1ccccc1 ZINC000005625275 204143667 /nfs/dbraw/zinc/14/36/67/204143667.db2.gz KFJWXPDKDQFIKL-JOCHJYFZSA-N 0 0 379.529 4.846 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000006782996 204204892 /nfs/dbraw/zinc/20/48/92/204204892.db2.gz RPKYYSHUHVTRFI-FQEVSTJZSA-N 0 0 381.447 4.984 50 30 GJEARN C/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N\NC(N)=S ZINC000006206449 204171420 /nfs/dbraw/zinc/17/14/20/204171420.db2.gz ZRLGHMFVEDCJIQ-UFFVCSGVSA-N 0 0 375.881 4.796 50 30 GJEARN C[C@H](Oc1ccccc1C#N)C(=O)N(CCc1ccccc1)Cc1ccccc1 ZINC000006509007 204181792 /nfs/dbraw/zinc/18/17/92/204181792.db2.gz FNZOWVPMOZVIDM-FQEVSTJZSA-N 0 0 384.479 4.597 50 30 GJEARN COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000006720408 204194309 /nfs/dbraw/zinc/19/43/09/204194309.db2.gz XVQDACKHJPXAJQ-QHCPKHFHSA-N 0 0 390.483 4.858 50 30 GJEARN N#Cc1cccc(CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)c1 ZINC000006994405 204228893 /nfs/dbraw/zinc/22/88/93/204228893.db2.gz VREJJSXKPPSZEA-UHFFFAOYSA-N 0 0 395.919 4.685 50 30 GJEARN N#Cc1ccc(OCC(=O)N[C@@H](c2cccs2)c2ccccc2)c(Cl)c1 ZINC000007858043 204253520 /nfs/dbraw/zinc/25/35/20/204253520.db2.gz KERDUYZZTKCRNJ-HXUWFJFHSA-N 0 0 382.872 4.558 50 30 GJEARN COc1ccc(NCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1Cl ZINC000012977023 204473154 /nfs/dbraw/zinc/47/31/54/204473154.db2.gz OURLQNHPQRACCJ-UHFFFAOYSA-N 0 0 389.908 4.601 50 30 GJEARN C=C(C)C(=O)Nc1ccc2nc(-c3cc(NC(=O)C(=C)C)ccc3O)sc2c1 ZINC000000711511 209167305 /nfs/dbraw/zinc/16/73/05/209167305.db2.gz ONJSRTQPNKTAPW-UHFFFAOYSA-N 0 0 393.468 4.698 50 30 GJEARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000035366041 204986399 /nfs/dbraw/zinc/98/63/99/204986399.db2.gz NWFHFVVSRPURLP-BDTNDASRSA-N 0 0 399.469 4.968 50 30 GJEARN COc1ccc([C@H]2CCCCCN2[C@H](C)C(=O)Nc2sccc2C#N)cc1 ZINC000037474992 205026320 /nfs/dbraw/zinc/02/63/20/205026320.db2.gz BEVUJTQTVZTCHY-DNVCBOLYSA-N 0 0 383.517 4.573 50 30 GJEARN C=CCN(Cc1nccn1Cc1ccc(Cl)c(Cl)c1)C(=O)CC(C)C ZINC000006690147 209142514 /nfs/dbraw/zinc/14/25/14/209142514.db2.gz VHDGFDSATCWTHZ-UHFFFAOYSA-N 0 0 380.319 4.799 50 30 GJEARN Cc1cc(C)cc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c1 ZINC000038654381 205037990 /nfs/dbraw/zinc/03/79/90/205037990.db2.gz LUFBADAPXLZSPF-UHFFFAOYSA-N 0 0 384.483 4.578 50 30 GJEARN N#Cc1cc(C#N)c(SC(c2ccc(F)cc2)c2ccc(F)cc2)nc1N ZINC000060582911 205182010 /nfs/dbraw/zinc/18/20/10/205182010.db2.gz WECIWRFWBZCTJO-UHFFFAOYSA-N 0 0 378.407 4.567 50 30 GJEARN Cc1ccc(S(=O)(=O)OC[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1 ZINC000003128000 205270296 /nfs/dbraw/zinc/27/02/96/205270296.db2.gz VKDJTAROTSLGAX-XWFFHEKESA-N 0 0 390.504 4.998 50 30 GJEARN N#Cc1ccc(F)c(CSc2n[nH]c(-c3ccccc3Br)n2)c1 ZINC000071886869 205298750 /nfs/dbraw/zinc/29/87/50/205298750.db2.gz OAEIJTFRIBMJHK-UHFFFAOYSA-N 0 0 389.253 4.537 50 30 GJEARN COc1cc(C#N)ccc1OCc1nc(C2(c3ccc(C)cc3)CCCC2)no1 ZINC000072151520 205312211 /nfs/dbraw/zinc/31/22/11/205312211.db2.gz CYNLHYCTRZBLFI-UHFFFAOYSA-N 0 0 389.455 4.697 50 30 GJEARN C=CCO/N=C(\CCC)C1=C(N(C)C(=O)c2ccccc2)CC(C)(C)CC1=O ZINC000004834583 205752354 /nfs/dbraw/zinc/75/23/54/205752354.db2.gz QQAAKTNREOVOEG-HKOYGPOVSA-N 0 0 382.504 4.761 50 30 GJEARN CCCCn1c(SCc2ccccc2C#N)nnc1-c1ccc(OC)cc1 ZINC000005227531 205765195 /nfs/dbraw/zinc/76/51/95/205765195.db2.gz KTDDQGHZNFRGHN-UHFFFAOYSA-N 0 0 378.501 4.918 50 30 GJEARN CCOc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Cl ZINC000005512145 205768890 /nfs/dbraw/zinc/76/88/90/205768890.db2.gz XZXSWAKPUIJIIR-MHWRWJLKSA-N 0 0 376.840 4.769 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cn2)[C@H]1c1ccccc1)c1ccccc1 ZINC000027025680 206009036 /nfs/dbraw/zinc/00/90/36/206009036.db2.gz 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C=C1[C@H](C(=O)Nc2c(C)cc(C)cc2C)[C@@H]1C(=O)Nc1c(C)cc(C)cc1C ZINC000013302778 518668934 /nfs/dbraw/zinc/66/89/34/518668934.db2.gz RBQJDAGSUGREBE-BGYRXZFFSA-N 0 0 376.500 4.917 50 30 GJEARN C=C1[C@H](C(=O)Nc2cccc(SC)c2)[C@H]1C(=O)Nc1cccc(SC)c1 ZINC000001462531 518669353 /nfs/dbraw/zinc/66/93/53/518669353.db2.gz LSIIURWSSDYPPN-ROUUACIJSA-N 0 0 384.526 4.510 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3)cc2)SC1=S ZINC000002993446 518826517 /nfs/dbraw/zinc/82/65/17/518826517.db2.gz YRIIRAZAFPOBLJ-CYVLTUHYSA-N 0 0 397.521 4.532 50 30 GJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2C)cc1 ZINC000037557321 518901852 /nfs/dbraw/zinc/90/18/52/518901852.db2.gz VEACOSKPSONMTD-UHFFFAOYSA-N 0 0 398.506 4.687 50 30 GJEARN C=CCNC(=O)c1csc(-c2ccccc2OCc2c(F)cccc2F)n1 ZINC000034714163 518947415 /nfs/dbraw/zinc/94/74/15/518947415.db2.gz HHTOTPBONITJCI-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccccc1Cl ZINC000020633188 518974100 /nfs/dbraw/zinc/97/41/00/518974100.db2.gz QQNVXLJJBGTHAQ-LJQANCHMSA-N 0 0 379.847 4.708 50 30 GJEARN C=CCc1ccc(OCCOCCOc2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000002985297 519137874 /nfs/dbraw/zinc/13/78/74/519137874.db2.gz ZCDUCSPKEPUHJK-UHFFFAOYSA-N 0 0 396.405 4.917 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1 ZINC000000856112 519215344 /nfs/dbraw/zinc/21/53/44/519215344.db2.gz NAODVMALTYMQBY-UHFFFAOYSA-N 0 0 384.892 4.515 50 30 GJEARN C=CCn1c(SCc2ccc(OC)c(F)c2)nc2sc(CC)cc2c1=O ZINC000002662941 519240350 /nfs/dbraw/zinc/24/03/50/519240350.db2.gz LTPQAHSTOVLWJY-UHFFFAOYSA-N 0 0 390.505 4.646 50 30 GJEARN C=C[C@H](C)NC(=S)NNC(=S)N[C@H](C)CCCCCCCCCCC ZINC000100731873 519299926 /nfs/dbraw/zinc/29/99/26/519299926.db2.gz NFSOZSPQTXNEJG-DLBZAZTESA-N 0 0 386.675 4.714 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000017945719 519640127 /nfs/dbraw/zinc/64/01/27/519640127.db2.gz QTMXCZCRGVTYQT-NPMXOYFQSA-N 0 0 388.423 4.793 50 30 GJEARN CC(C)COC(=NC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1 ZINC000035817289 519750206 /nfs/dbraw/zinc/75/02/06/519750206.db2.gz JNHAOCLEHUJMFZ-UHFFFAOYSA-N 0 0 378.394 4.664 50 30 GJEARN CC(=O)Nc1sc(N=NCc2cccc(Cl)c2)nc1-c1cccs1 ZINC000031906046 519754043 /nfs/dbraw/zinc/75/40/43/519754043.db2.gz SNNXIDMPRRJETB-NVMNQCDNSA-N 0 0 376.894 4.929 50 30 GJEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(N(C)C)cc3)C2=N)S1 ZINC000033354082 519970436 /nfs/dbraw/zinc/97/04/36/519970436.db2.gz CYUVFNGXRPTMLI-JWGSSVRRSA-N 0 0 397.548 4.732 50 30 GJEARN CCCCCCCCCCCCNC(=S)Nc1ccc(S(N)(=O)=O)cc1 ZINC000103005165 520010310 /nfs/dbraw/zinc/01/03/10/520010310.db2.gz XVLUWBPGZCVNKO-UHFFFAOYSA-N 0 0 399.626 4.541 50 30 GJEARN CCCCCCCCCS(=O)(=O)N/N=C/c1cc2ccccc2nc1Cl ZINC000002186517 520028764 /nfs/dbraw/zinc/02/87/64/520028764.db2.gz LBFBGJUFNNTULW-RCCKNPSSSA-N 0 0 395.956 4.892 50 30 GJEARN CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O ZINC000002062814 520061922 /nfs/dbraw/zinc/06/19/22/520061922.db2.gz 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LDVVPKANOZBAKL-QFIPXVFZSA-N 0 0 391.427 4.512 50 30 GJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1ccccc1Cl ZINC000005249753 534568926 /nfs/dbraw/zinc/56/89/26/534568926.db2.gz FZJUMYGDWOPJRJ-GRSHGNNSSA-N 0 0 377.783 4.570 50 30 GJEARN COc1cc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC(F)F ZINC000005128335 521937608 /nfs/dbraw/zinc/93/76/08/521937608.db2.gz DQNCCNQDDWUHEZ-QHHAFSJGSA-N 0 0 383.734 4.754 50 30 GJEARN CNC1=C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2ccccc2C1=O ZINC000019873938 521946606 /nfs/dbraw/zinc/94/66/06/521946606.db2.gz NPESRFZWKCTFOT-UHFFFAOYSA-N 0 0 391.511 4.997 50 30 GJEARN COc1cc(C(=O)/C=C\c2c(C)nn(-c3ccc(F)cc3)c2Cl)ccc1O ZINC000096400373 522052978 /nfs/dbraw/zinc/05/29/78/522052978.db2.gz FFLCVOPPAAYEQN-NTMALXAHSA-N 0 0 386.810 4.584 50 30 GJEARN CC[C@@H](C)c1ccc(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)cc1 ZINC000002878746 522429417 /nfs/dbraw/zinc/42/94/17/522429417.db2.gz DLQFXDYTUCWLFI-IXBOPPFXSA-N 0 0 398.894 4.785 50 30 GJEARN COc1ccc(-c2csc(C(C#N)=NNc3cccc(Cl)c3)n2)cc1OC ZINC000016960071 523162192 /nfs/dbraw/zinc/16/21/92/523162192.db2.gz DGKADEHJOJDJHF-IWIPYMOSSA-N 0 0 398.875 4.820 50 30 GJEARN COc1ccc(C=C2Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)cc1 ZINC000012662754 523424107 /nfs/dbraw/zinc/42/41/07/523424107.db2.gz JTZIJBZFFULERR-QRVIBDJDSA-N 0 0 386.403 4.573 50 30 biogenic GJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)cc1 ZINC000012374179 523425161 /nfs/dbraw/zinc/42/51/61/523425161.db2.gz DPIDHSLABIWVKG-XKZIYDEJSA-N 0 0 386.403 4.839 50 30 biogenic GJEARN COc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)cc1Cl ZINC000096475752 523426611 /nfs/dbraw/zinc/42/66/11/523426611.db2.gz HUJXUQDATVPTIT-NVNXTCNLSA-N 0 0 379.268 4.894 50 30 GJEARN COc1ccc(CN=Nc2nc3ccccc3nc2-c2ccccc2)c(OC)c1 ZINC000016944520 523462428 /nfs/dbraw/zinc/46/24/28/523462428.db2.gz FGXYWIRKHMNKQI-IWIPYMOSSA-N 0 0 384.439 4.760 50 30 GJEARN CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253534564 523707447 /nfs/dbraw/zinc/70/74/47/523707447.db2.gz ZZCLFVCHZVPTRZ-VEHDZYMLSA-N 0 0 396.575 4.869 50 30 GJEARN COCCN1C(=O)/C(=C/c2ccc(OC(C)C)cc2)S/C1=N\c1ccccc1 ZINC000018045204 523785416 /nfs/dbraw/zinc/78/54/16/523785416.db2.gz YSWKOANNBSQMLX-BLFRMDKKSA-N 0 0 396.512 4.724 50 30 GJEARN CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000021722101 524077194 /nfs/dbraw/zinc/07/71/94/524077194.db2.gz DNLIFXKJSHIGJF-OAQYLSRUSA-N 0 0 375.472 4.642 50 30 GJEARN COc1ccc(OC)c(/C=C2\CC/C(=C/c3cc(OC)ccc3OC)C2=O)c1 ZINC000033339313 524800524 /nfs/dbraw/zinc/80/05/24/524800524.db2.gz OVJWUCZXOCTFEK-UKVBVZPVSA-N 0 0 380.440 4.551 50 30 GJEARN C[C@H]1S/C(=N\N=C\c2cccc3ccccc23)N(Cc2ccc(F)cc2)C1=O ZINC000095471657 525070032 /nfs/dbraw/zinc/07/00/32/525070032.db2.gz MUXARSJULIEDTL-CNOSZWPESA-N 0 0 391.471 4.833 50 30 GJEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(F)c1 ZINC000018066261 525230062 /nfs/dbraw/zinc/23/00/62/525230062.db2.gz ARJFWERBHKXKBD-JOCHJYFZSA-N 0 0 390.458 4.741 50 30 GJEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1 ZINC000019831743 525391898 /nfs/dbraw/zinc/39/18/98/525391898.db2.gz YEGHCVNCILBLKS-RBBKRZOGSA-N 0 0 385.463 4.737 50 30 GJEARN Cc1ccc(Oc2ccc(/C=N/OC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1 ZINC000001393368 525474377 /nfs/dbraw/zinc/47/43/77/525474377.db2.gz VIYMXIDQKXCNHY-HYARGMPZSA-N 0 0 376.368 4.886 50 30 GJEARN COc1ccc2c(c1)CCC/C2=N\OC(=O)c1cc(Cl)ccc1SC ZINC000020035535 525510853 /nfs/dbraw/zinc/51/08/53/525510853.db2.gz JCXPKRVCUXREEN-HEHNFIMWSA-N 0 0 375.877 4.968 50 30 GJEARN COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccc(F)cc1 ZINC000018097808 525533386 /nfs/dbraw/zinc/53/33/86/525533386.db2.gz DVMRNCHNWCMWFX-HDURRZNMSA-N 0 0 378.447 4.651 50 30 GJEARN Cc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)cc3)C2)cc1 ZINC000009358970 525792196 /nfs/dbraw/zinc/79/21/96/525792196.db2.gz OWMDBPXZHUGWRW-HRAATJIYSA-N 0 0 390.874 4.656 50 30 GJEARN C[C@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccccc1N1CCCCC1 ZINC000082094226 525918745 /nfs/dbraw/zinc/91/87/45/525918745.db2.gz PQZUCVDMMIEZLJ-GOSISDBHSA-N 0 0 376.504 4.657 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1 ZINC000006720077 526026637 /nfs/dbraw/zinc/02/66/37/526026637.db2.gz QYPKLBBHWGXLGU-FQEVSTJZSA-N 0 0 391.398 4.506 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2cccc(F)c2)cc1 ZINC000019923508 526027929 /nfs/dbraw/zinc/02/79/29/526027929.db2.gz MSXYMYLRLGJYNF-NRFANRHFSA-N 0 0 387.410 4.917 50 30 GJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(F)c2)cc1 ZINC000006691024 526028427 /nfs/dbraw/zinc/02/84/27/526028427.db2.gz ZGFIBLMBTZKVQS-HXUWFJFHSA-N 0 0 391.398 4.506 50 30 GJEARN C[C@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccccc3Cl)cs2)=C1N ZINC000034769966 526095891 /nfs/dbraw/zinc/09/58/91/526095891.db2.gz NEDWCEKDEMHYSN-CYBMUJFWSA-N 0 0 395.915 4.737 50 30 GJEARN Cc1ccc2c(c1)C(=C1SC(=Nc3ccccc3Cl)NC1=O)C(=O)N2C ZINC000015015828 526136118 /nfs/dbraw/zinc/13/61/18/526136118.db2.gz KJTCBFDXKPPFMO-NXVVXOECSA-N 0 0 383.860 4.727 50 30 GJEARN Cc1ccc(C(=O)Oc2ccc(/C=C3/C(=O)ON=C3c3ccccc3)cc2)cc1 ZINC000033393246 526237835 /nfs/dbraw/zinc/23/78/35/526237835.db2.gz ZMAQUZIEVNDWPU-RCCKNPSSSA-N 0 0 383.403 4.559 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000013161713 526270370 /nfs/dbraw/zinc/27/03/70/526270370.db2.gz WFJZGMDZNBVRMU-HXUWFJFHSA-N 0 0 391.373 4.748 50 30 GJEARN O=C(Oc1ccccc1/C=C1/Sc2ccccc2C1=O)c1ccc([N+](=O)[O-])o1 ZINC000033345164 526447349 /nfs/dbraw/zinc/44/73/49/526447349.db2.gz KNGOFGMSEBGBGI-GZTJUZNOSA-N 0 0 393.376 4.737 50 30 GJEARN Cc1noc2c1[C@@H](c1ccccc1C)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053007 526675135 /nfs/dbraw/zinc/67/51/35/526675135.db2.gz NBJBCRIDBYRXKS-OPAMFIHVSA-N 0 0 386.451 4.955 50 30 GJEARN Cc1noc2c1[C@H](c1ccsc1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000020724618 526676690 /nfs/dbraw/zinc/67/66/90/526676690.db2.gz YCDKFTRVRHGDJY-LIRRHRJNSA-N 0 0 378.453 4.708 50 30 GJEARN N=C(NOC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccccc1 ZINC000004389984 526808126 /nfs/dbraw/zinc/80/81/26/526808126.db2.gz DZCNXBIISFNJIW-UHFFFAOYSA-N 0 0 390.386 4.911 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000102880049 526957627 /nfs/dbraw/zinc/95/76/27/526957627.db2.gz GFKAFTOLTSNDFD-YDJIHCHBSA-N 0 0 391.373 4.591 50 30 GJEARN O=C(CSCc1ccccc1)NCC(=NNc1ccccc1)c1ccccc1 ZINC000018195124 527025017 /nfs/dbraw/zinc/02/50/17/527025017.db2.gz XNGGLTVPWJNMBS-XTCLZLMSSA-N 0 0 389.524 4.552 50 30 GJEARN C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000004698937 527343449 /nfs/dbraw/zinc/34/34/49/527343449.db2.gz YFDPZASEUUAZOH-UHFFFAOYSA-N 0 0 386.864 4.985 50 30 GJEARN O=C(NCCc1ccccc1)Nc1c(=O)oc2ccccc2c1NC1CCCC1 ZINC000028048933 527499064 /nfs/dbraw/zinc/49/90/64/527499064.db2.gz PNONOBSUQDAABL-UHFFFAOYSA-N 0 0 391.471 4.716 50 30 GJEARN O=C(Nc1ncn(-c2ccccn2)n1)[C@@H](Sc1ccccc1)c1ccccc1 ZINC000095457300 527585662 /nfs/dbraw/zinc/58/56/62/527585662.db2.gz PORHPWZLWQXSSU-IBGZPJMESA-N 0 0 387.468 4.784 50 30 GJEARN O=C(/C=C\c1cc2ccccc2nc1N1CCOCC1)c1cccc(Cl)c1 ZINC000096766776 527653932 /nfs/dbraw/zinc/65/39/32/527653932.db2.gz VWGNSMHMLLPBRE-HJWRWDBZSA-N 0 0 378.859 4.621 50 30 GJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Cl)c2)cc1C ZINC000046125919 570210006 /nfs/dbraw/zinc/21/00/06/570210006.db2.gz FCLOQKBYWIHKDY-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN CCc1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccccn2)c1 ZINC000046125942 570210027 /nfs/dbraw/zinc/21/00/27/570210027.db2.gz KIMFDZAJXOCFFD-UHFFFAOYSA-N 0 0 386.499 4.659 50 30 GJEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cc(Cl)ccc2C)cc1 ZINC000046127169 570210194 /nfs/dbraw/zinc/21/01/94/570210194.db2.gz ZOJZAWNJFXHEGB-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C(C)C)c2)c1 ZINC000046128737 570210838 /nfs/dbraw/zinc/21/08/38/570210838.db2.gz DRAGCZAWKVABBI-UHFFFAOYSA-N 0 0 386.499 4.912 50 30 GJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 ZINC000000626539 570211495 /nfs/dbraw/zinc/21/14/95/570211495.db2.gz CGHNIBNLVHUTOI-FQEVSTJZSA-N 0 0 385.891 4.794 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 ZINC000000710768 570219248 /nfs/dbraw/zinc/21/92/48/570219248.db2.gz LCKHTSLEPQBFHG-RNODOKPDSA-N 0 0 399.537 4.653 50 30 GJEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CN2CCSc3ccccc32)c1C#N ZINC000012808153 570222178 /nfs/dbraw/zinc/22/21/78/570222178.db2.gz NYBMUKINZUTJGL-UHFFFAOYSA-N 0 0 394.544 4.643 50 30 GJEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1S[C@@H]1CCCCC1=O ZINC000006078834 570235360 /nfs/dbraw/zinc/23/53/60/570235360.db2.gz RDXRSEZGBZTXGL-QGZVFWFLSA-N 0 0 396.537 4.915 50 30 GJEARN Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 ZINC000048355612 570243994 /nfs/dbraw/zinc/24/39/94/570243994.db2.gz KPXRMPAHRDFPON-UHFFFAOYSA-N 0 0 381.457 4.559 50 30 GJEARN C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)SC1=S ZINC000001183575 570251191 /nfs/dbraw/zinc/25/11/91/570251191.db2.gz QDYAOVJXUXGKFW-CPNJWEJPSA-N 0 0 381.522 4.961 50 30 GJEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000001159153 570251888 /nfs/dbraw/zinc/25/18/88/570251888.db2.gz LGJPUZVLNNHMEH-UHFFFAOYSA-N 0 0 381.495 4.626 50 30 GJEARN C=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccncc1 ZINC000002392637 570253198 /nfs/dbraw/zinc/25/31/98/570253198.db2.gz VZLFYIUSGCALOH-UHFFFAOYSA-N 0 0 387.306 4.581 50 30 GJEARN C=C[C@]1(C)C[C@@H](OCSC)[C@]2(C)[C@@H]3C(=O)CC[C@]3(CC[C@@H]2C)[C@@H](C)C1=O ZINC000071786169 570272150 /nfs/dbraw/zinc/27/21/50/570272150.db2.gz FKUKSHQFNUQHEW-JEFQBKAKSA-N 0 0 378.578 4.895 50 30 GJEARN C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 ZINC000004081322 570280784 /nfs/dbraw/zinc/28/07/84/570280784.db2.gz FCWYNTDTQPCVPG-WTMJVXIESA-N 0 0 382.500 4.941 50 30 endogenous,in-man GJEARN Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000012289281 570283568 /nfs/dbraw/zinc/28/35/68/570283568.db2.gz QSCIZHIRAXFDOO-ZPBZQLGHSA-N 0 0 390.531 4.765 50 30 GJEARN CCN(CC(=O)Nc1ccc(OC)cc1)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000012910538 570290825 /nfs/dbraw/zinc/29/08/25/570290825.db2.gz JJDYHVAXOPKELC-UHFFFAOYSA-N 0 0 399.494 4.694 50 30 GJEARN C[C@@H](Sc1ccc(C#N)cn1)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000024774042 570292135 /nfs/dbraw/zinc/29/21/35/570292135.db2.gz WMDLCSSKPLTKCP-MRXNPFEDSA-N 0 0 389.480 4.652 50 30 GJEARN O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccc(OC(F)F)cc1 ZINC000000710382 570300906 /nfs/dbraw/zinc/30/09/06/570300906.db2.gz AEEVFDKUTGRTND-UHFFFAOYSA-N 0 0 397.406 4.609 50 30 GJEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000006187403 570318143 /nfs/dbraw/zinc/31/81/43/570318143.db2.gz VGAWRLKHWJBDBC-JOCHJYFZSA-N 0 0 398.462 4.536 50 30 GJEARN Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cc(Cl)cnc1Br ZINC000328595470 570319861 /nfs/dbraw/zinc/31/98/61/570319861.db2.gz VZOQYZWALSTQMJ-UHFFFAOYSA-N 0 0 394.578 4.856 50 30 GJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1 ZINC000016215911 570320050 /nfs/dbraw/zinc/32/00/50/570320050.db2.gz WHLACBMMGQXNES-MTJSOVHGSA-N 0 0 390.366 4.670 50 30 biogenic GJEARN COC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)c(C#N)c1C ZINC000016249635 570321727 /nfs/dbraw/zinc/32/17/27/570321727.db2.gz XYQLGOHAFGHJEC-PKNBQFBNSA-N 0 0 392.436 4.627 50 30 GJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004060009 570355915 /nfs/dbraw/zinc/35/59/15/570355915.db2.gz AYVPXBJVRISSGF-OAQYLSRUSA-N 0 0 397.515 4.643 50 30 GJEARN CC[C@H]1S/C(=N/N=C/c2ccc(C)cc2C)N(Cc2ccc(F)cc2)C1=O ZINC000004898750 570358749 /nfs/dbraw/zinc/35/87/49/570358749.db2.gz PDIBVUAPZXPGBQ-GKYNBQQKSA-N 0 0 383.492 4.687 50 30 GJEARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccsc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000035366076 570360839 /nfs/dbraw/zinc/36/08/39/570360839.db2.gz UFFIMOFQGWZFSH-ZCNNSNEGSA-N 0 0 387.508 4.890 50 30 GJEARN CC[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccccc2C)C1=O ZINC000004915354 570364075 /nfs/dbraw/zinc/36/40/75/570364075.db2.gz BIACYXKTHFWFEX-JOHJSAGNSA-N 0 0 385.920 4.893 50 30 GJEARN Cc1nn(C)cc1/C=C1/C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]32)CC1=O ZINC000118916354 570367310 /nfs/dbraw/zinc/36/73/10/570367310.db2.gz YRSVSKDJZCUHAF-PRXCHCSOSA-N 0 0 396.575 4.695 50 30 GJEARN CCn1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 ZINC000118928053 570368670 /nfs/dbraw/zinc/36/86/70/570368670.db2.gz PWQGLTOZXWPJJS-RPDKCHTCSA-N 0 0 394.559 4.789 50 30 GJEARN C[C@@H]1S/C(=N/N=C/c2cccc3ccccc23)N(Cc2ccc(F)cc2)C1=O ZINC000004940656 570377652 /nfs/dbraw/zinc/37/76/52/570377652.db2.gz MUXARSJULIEDTL-SVCNVDQGSA-N 0 0 391.471 4.833 50 30 GJEARN COc1ccc(OC)c(/C=C2\CC/C(=C\c3cc(OC)ccc3OC)C2=O)c1 ZINC000004547059 570383375 /nfs/dbraw/zinc/38/33/75/570383375.db2.gz OVJWUCZXOCTFEK-JOBJLJCHSA-N 0 0 380.440 4.551 50 30 GJEARN CCOc1ccc(-n2c(C)cc(C=NNc3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000004739403 570400576 /nfs/dbraw/zinc/40/05/76/570400576.db2.gz AXVQCDRZRNACPX-HYARGMPZSA-N 0 0 378.432 4.847 50 30 GJEARN O=C(CSC(F)(F)C(F)(F)C(F)(F)F)Sc1nc2ccccc2o1 ZINC000001799258 570425766 /nfs/dbraw/zinc/42/57/66/570425766.db2.gz JJIXLUMZDOJJHN-UHFFFAOYSA-N 0 0 393.305 4.970 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1[C@H]3C/C(=C\c4cn(C)nc4C)C(=O)[C@@]3(C)CC[C@H]21 ZINC000245239214 570434603 /nfs/dbraw/zinc/43/46/03/570434603.db2.gz GMZISXRHSBJUQJ-OOHNZGSOSA-N 0 0 390.527 4.856 50 30 GJEARN Cc1nn(C)cc1/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 ZINC000252588558 570442762 /nfs/dbraw/zinc/44/27/62/570442762.db2.gz ACQJQYXDUPWECK-CJJZDMCRSA-N 0 0 394.559 4.615 50 30 biogenic GJEARN Cc1nn(C)cc1/C=C1\C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4O)[C@H]3CC[C@H]2CC1=O ZINC000253505547 570445006 /nfs/dbraw/zinc/44/50/06/570445006.db2.gz YRSVSKDJZCUHAF-ZTXWABQHSA-N 0 0 396.575 4.695 50 30 GJEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)C[C@H](C)[C@@H]4[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000253502401 570445051 /nfs/dbraw/zinc/44/50/51/570445051.db2.gz PERLHPJYXISCGQ-DEDKBGOXSA-N 0 0 388.548 4.543 50 30 GJEARN Cc1c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C ZINC000253531999 570445490 /nfs/dbraw/zinc/44/54/90/570445490.db2.gz FEOGWSYHLNRMLI-SXFYOBMKSA-N 0 0 396.575 4.695 50 30 GJEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)c1 ZINC000005595810 570448405 /nfs/dbraw/zinc/44/84/05/570448405.db2.gz YFIFGLVVSRSFAU-QFIPXVFZSA-N 0 0 399.446 4.787 50 30 GJEARN O=C(Nc1nnc(/N=C/c2ccccc2)s1)c1cc(Cl)cc(Cl)c1 ZINC000001958133 570451402 /nfs/dbraw/zinc/45/14/02/570451402.db2.gz ZWCZIKVFULVURA-DJKKODMXSA-N 0 0 377.256 4.848 50 30 GJEARN O=[N+]([O-])c1ccc([C@H]2CCCCC2N=Nc2cccc(Cl)n2)c([N+](=O)[O-])c1 ZINC000029763728 570479471 /nfs/dbraw/zinc/47/94/71/570479471.db2.gz PIMGVNZCKKSFDZ-KMCFQHSYSA-N 0 0 389.799 4.677 50 30 GJEARN N#Cc1ccccc1OCC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 ZINC000006590873 570489052 /nfs/dbraw/zinc/48/90/52/570489052.db2.gz XGYHMQFUWSIJJW-HXUWFJFHSA-N 0 0 386.476 4.817 50 30 GJEARN C[C@H](Nc1ccc(F)c(F)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000026998134 570492196 /nfs/dbraw/zinc/49/21/96/570492196.db2.gz TWMJOMSOUJPIJY-NSHDSACASA-N 0 0 375.444 4.606 50 30 GJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 ZINC000006782814 570493381 /nfs/dbraw/zinc/49/33/81/570493381.db2.gz QZGSGHYWDMRGSL-QHCPKHFHSA-N 0 0 390.483 4.945 50 30 GJEARN O=[N+]([O-])c1ccc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 ZINC000030902161 570501101 /nfs/dbraw/zinc/50/11/01/570501101.db2.gz DYHMZRMRTVBYIQ-IOMHPIHLSA-N 0 0 381.207 4.616 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)OC1CC(C)(C)CC(=O)C1=C2C(=O)c1ccccc1 ZINC000003102289 570503703 /nfs/dbraw/zinc/50/37/03/570503703.db2.gz OSJKOIBVNAGJPC-UHFFFAOYSA-N 0 0 378.468 4.802 50 30 GJEARN CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC[C@@H]1[C@@H](C#N)c1ccccc1 ZINC000072305031 570515087 /nfs/dbraw/zinc/51/50/87/570515087.db2.gz BLILEXZWJJKGLN-LEWJYISDSA-N 0 0 379.460 4.654 50 30 GJEARN C=CCc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(OC)c1O ZINC000002993240 570533711 /nfs/dbraw/zinc/53/37/11/570533711.db2.gz IIXRDLZRMJBDGL-LDADJPATSA-N 0 0 397.521 4.531 50 30 GJEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(C)ccc1C)Nc1ccccc1-2 ZINC000002977958 570539490 /nfs/dbraw/zinc/53/94/90/570539490.db2.gz HBXGCXOECPOJOV-LJQANCHMSA-N 0 0 376.485 4.937 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000009013428 570546909 /nfs/dbraw/zinc/54/69/09/570546909.db2.gz FWRQXOPINCYDLO-QHCPKHFHSA-N 0 0 397.474 4.816 50 30 GJEARN CNC(=O)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2OC(F)F)cc1 ZINC000040059715 570548317 /nfs/dbraw/zinc/54/83/17/570548317.db2.gz MAHJXBSEBIHEEX-MDWZMJQESA-N 0 0 381.378 4.697 50 30 GJEARN CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000034293938 570615214 /nfs/dbraw/zinc/61/52/14/570615214.db2.gz FGCNIDUBRIVYBP-UHFFFAOYSA-N 0 0 379.891 4.958 50 30 GJEARN COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)ccc1C#N ZINC000033011098 570622977 /nfs/dbraw/zinc/62/29/77/570622977.db2.gz XISQGXQRRIZGBD-UHFFFAOYSA-N 0 0 389.480 4.668 50 30 GJEARN Cn1nccc1C(=O)/C=C\c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000006827527 570625810 /nfs/dbraw/zinc/62/58/10/570625810.db2.gz GVYKITHNVBSZAJ-WAYWQWQTSA-N 0 0 377.227 4.795 50 30 GJEARN C=CCNc1oc(-c2ccc(Cl)cc2)nc1S(=O)(=O)c1ccc(F)cc1 ZINC000006856037 570649379 /nfs/dbraw/zinc/64/93/79/570649379.db2.gz LPKTVLLNQKPMIQ-UHFFFAOYSA-N 0 0 392.839 4.565 50 30 GJEARN COc1ccc(-c2nc(CSCC(=O)Nc3cccc(C#N)c3)cs2)cc1 ZINC000036391397 570673599 /nfs/dbraw/zinc/67/35/99/570673599.db2.gz HDACLRFEZXMAAH-UHFFFAOYSA-N 0 0 395.509 4.562 50 30 GJEARN CC(C)(C)c1ccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1 ZINC000004342175 570676942 /nfs/dbraw/zinc/67/69/42/570676942.db2.gz CUGPZDHXDLABQN-YDZHTSKRSA-N 0 0 380.879 4.629 50 30 GJEARN C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2n1CCC#N ZINC000012627263 570691861 /nfs/dbraw/zinc/69/18/61/570691861.db2.gz KOKGOZMSBUMIRE-LBPRGKRZSA-N 0 0 387.270 4.748 50 30 GJEARN C=CCn1c(SCc2ncc(-c3ccccc3)o2)nnc1-c1ccoc1C ZINC000006911733 570699426 /nfs/dbraw/zinc/69/94/26/570699426.db2.gz 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/nfs/dbraw/zinc/14/30/42/209143042.db2.gz GJCICXHFPLBOSM-UHFFFAOYSA-N 0 0 380.319 4.799 50 30 GJEARN C=CCn1c(C)cc(-c2csc(NC(=O)Cc3ccc(OC)cc3)n2)c1C ZINC000003334182 205035491 /nfs/dbraw/zinc/03/54/91/205035491.db2.gz MOYCLQVUMGLZCG-UHFFFAOYSA-N 0 0 381.501 4.604 50 30 GJEARN C=CCn1c(NC(=O)c2ccccc2Cl)c(C(=O)OCC)sc1=S ZINC000003207245 205191259 /nfs/dbraw/zinc/19/12/59/205191259.db2.gz OIETXCUPNFLGEV-UHFFFAOYSA-N 0 0 382.894 4.547 50 30 GJEARN C=CCN1c2cc(NC(=O)c3ccc(Cl)cc3)ccc2OCC(C)(C)C1=O ZINC000008959531 205802880 /nfs/dbraw/zinc/80/28/80/205802880.db2.gz AXDPNFDLOFXGRA-UHFFFAOYSA-N 0 0 384.863 4.530 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C\C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000100707974 211389426 /nfs/dbraw/zinc/38/94/26/211389426.db2.gz DVMRNCHNWCMWFX-ZUHFBLHUSA-N 0 0 378.447 4.651 50 30 GJEARN N#Cc1ccc(/C=C\C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000096920716 211351267 /nfs/dbraw/zinc/35/12/67/211351267.db2.gz WIKYJJBZJVVFCP-GIWCCYDRSA-N 0 0 376.506 4.869 50 30 GJEARN Cc1ccccc1Nc1nc2sc(C(=O)N(C)C3(C#N)CCC3)cc2s1 ZINC000089690643 211182986 /nfs/dbraw/zinc/18/29/86/211182986.db2.gz KTJCZTSMROLHFG-UHFFFAOYSA-N 0 0 382.514 4.928 50 30 GJEARN N#Cc1ccc(NC(=O)c2cccc(-c3nc(-c4cccc(F)c4)no3)c2)cc1 ZINC000033129646 210626122 /nfs/dbraw/zinc/62/61/22/210626122.db2.gz USGXTDMXEYVUFC-UHFFFAOYSA-N 0 0 384.370 4.667 50 30 GJEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccc4oc5ccccc5c4c3)CC2)nc1 ZINC000025283060 210478354 /nfs/dbraw/zinc/47/83/54/210478354.db2.gz XMOQNOUILJOYCJ-UHFFFAOYSA-N 0 0 396.450 4.708 50 30 GJEARN CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@H]4O[C@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C ZINC000253499234 518221084 /nfs/dbraw/zinc/22/10/84/518221084.db2.gz ZNSPUNVBZGKQFL-QHJPLMBXSA-N 0 0 386.576 4.897 50 30 biogenic GJEARN CC(=O)c1ccc(NC(=O)C=Cc2cn(CCC#N)nc2-c2ccc(C)cc2)cc1 ZINC000034859909 518354908 /nfs/dbraw/zinc/35/49/08/518354908.db2.gz JAXQIDLVGAGVQR-RAXLEYEMSA-N 0 0 398.466 4.627 50 30 GJEARN C=C(C)C(O)(C(=C)C)c1ccc(CN(CCCOC)Cc2ccccc2OC)o1 ZINC000036167839 518587338 /nfs/dbraw/zinc/58/73/38/518587338.db2.gz SGDBJXOCGHJJMX-UHFFFAOYSA-N 0 0 399.531 4.667 50 30 GJEARN C=CCN(C(=O)COc1ccccc1)c1nc(-c2c[nH]c3ccccc32)cs1 ZINC000066409965 518734416 /nfs/dbraw/zinc/73/44/16/518734416.db2.gz APUGLLHTVCLWJF-UHFFFAOYSA-N 0 0 389.480 4.889 50 30 GJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)SC1=S ZINC000015012049 518833790 /nfs/dbraw/zinc/83/37/90/518833790.db2.gz TYXFAJPMUBMYRM-XDHOZWIPSA-N 0 0 392.505 4.524 50 30 GJEARN C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1ccccc1 ZINC000000623099 519201299 /nfs/dbraw/zinc/20/12/99/519201299.db2.gz NPANCXYIUYGRMM-UHFFFAOYSA-N 0 0 392.528 4.665 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1C1CCCCC1 ZINC000006313069 519217960 /nfs/dbraw/zinc/21/79/60/519217960.db2.gz SIDSHLXGTYLKQT-UHFFFAOYSA-N 0 0 392.475 4.521 50 30 GJEARN C=CCn1c(SCc2cc(Cl)cc3c2OCOC3)nnc1-c1ccccc1 ZINC000004285760 519238635 /nfs/dbraw/zinc/23/86/35/519238635.db2.gz VIWBGXKKHMTKQM-UHFFFAOYSA-N 0 0 399.903 4.943 50 30 GJEARN C=CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccccn1 ZINC000017080011 519245042 /nfs/dbraw/zinc/24/50/42/519245042.db2.gz XXDZGWAIMUWYQO-UHFFFAOYSA-N 0 0 391.525 4.942 50 30 GJEARN C=CCn1c2ccccc2nc1[C@H](Cc1ccccc1)NC(=O)c1cccs1 ZINC000012379160 519269519 /nfs/dbraw/zinc/26/95/19/519269519.db2.gz XCAFPRHNQCKSHU-IBGZPJMESA-N 0 0 387.508 4.998 50 30 GJEARN C=C[C@H](C)NC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC ZINC000100731874 519299775 /nfs/dbraw/zinc/29/97/75/519299775.db2.gz NFSOZSPQTXNEJG-IRXDYDNUSA-N 0 0 386.675 4.714 50 30 GJEARN CCCCCCCCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1 ZINC000100024123 520032823 /nfs/dbraw/zinc/03/28/23/520032823.db2.gz AGHCTAPFSFWYLL-QOCHGBHMSA-N 0 0 378.516 4.934 50 30 GJEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(F)cc1 ZINC000101284777 520039076 /nfs/dbraw/zinc/03/90/76/520039076.db2.gz PHYKNJWPGRMEQB-IBGZPJMESA-N 0 0 386.471 4.610 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000102565348 520077728 /nfs/dbraw/zinc/07/77/28/520077728.db2.gz 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CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000102798865 520842833 /nfs/dbraw/zinc/84/28/33/520842833.db2.gz HMLMZJYYJAOSSB-HOGKFDNTSA-N 0 0 399.446 4.712 50 30 GJEARN CCN(CC)c1ccc(/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1 ZINC000071328607 520880142 /nfs/dbraw/zinc/88/01/42/520880142.db2.gz KXXGLECWQGZCEC-MDWZMJQESA-N 0 0 377.440 4.544 50 30 GJEARN CCOc1ccc(NC(=S)N/N=C(\C)c2cc3cccc(OCC)c3o2)cc1 ZINC000004668703 521123786 /nfs/dbraw/zinc/12/37/86/521123786.db2.gz LCULYBBCDLWBMN-OEAKJJBVSA-N 0 0 397.500 4.941 50 30 GJEARN CCOc1ccc2c(c1)CC[C@H]1[C@H]3C/C(=C\c4cnn(C)c4)C(=O)[C@@]3(C)CC[C@H]21 ZINC000252467360 521288205 /nfs/dbraw/zinc/28/82/05/521288205.db2.gz FVOFOTKYRCADHJ-QIQMEMQDSA-N 0 0 390.527 4.938 50 30 GJEARN CCOC(=O)c1sc(N=NCc2ccc(OCc3ccccc3)cc2)nc1C ZINC000003961740 521610200 /nfs/dbraw/zinc/61/02/00/521610200.db2.gz OABMALOYHIHSOE-LPYMAVHISA-N 0 0 395.484 4.653 50 30 GJEARN COc1cc(-c2cc(NC(=Nc3ccccc3)SC)[nH]n2)cc(OC)c1OC ZINC000020440332 521895871 /nfs/dbraw/zinc/89/58/71/521895871.db2.gz PYUODGXZGFWALN-UHFFFAOYSA-N 0 0 398.488 4.565 50 30 GJEARN COc1cc(/C=C\C(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccncc1 ZINC000033431269 521980915 /nfs/dbraw/zinc/98/09/15/521980915.db2.gz OJQBJWCHGSLQRB-WAPJZHGLSA-N 0 0 393.826 4.859 50 30 GJEARN COc1cc(C(=O)/C=C/c2cc(Br)ccc2F)cc(OC)c1OC ZINC000007058223 522050032 /nfs/dbraw/zinc/05/00/32/522050032.db2.gz LZBXKRMHKDMUBM-QPJJXVBHSA-N 0 0 395.224 4.510 50 30 GJEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ccccc4N=C3C)C2)cc(OC)c1OC ZINC000100129776 522921116 /nfs/dbraw/zinc/92/11/16/522921116.db2.gz VKBANRSLKQGZDV-AWEZNQCLSA-N 0 0 392.455 4.631 50 30 GJEARN COc1ccc(-c2nnc(SC[C@@H](C#N)CCC#N)n2C2CCCCC2)cc1 ZINC000007193561 523262704 /nfs/dbraw/zinc/26/27/04/523262704.db2.gz KAOGTLRCBPEIAO-MRXNPFEDSA-N 0 0 395.532 4.995 50 30 GJEARN CCn1cc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]23C)cn1 ZINC000252430715 523310691 /nfs/dbraw/zinc/31/06/91/523310691.db2.gz GRGPFDIQHWNPSQ-PDAWTAPSSA-N 0 0 390.531 4.940 50 30 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50 30 GJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102529126 524918035 /nfs/dbraw/zinc/91/80/35/524918035.db2.gz YLIAEYFHSTYAFL-MRJHHRETSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1ccccc1C(=O)/C(=C\c1cccc(NC(=O)C(F)(F)F)c1)c1ncc[nH]1 ZINC000221931915 525041121 /nfs/dbraw/zinc/04/11/21/525041121.db2.gz YTFCCOWIRHCSFU-SFQUDFHCSA-N 0 0 399.372 4.642 50 30 GJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3CC(C)C)cc1OC ZINC000020746028 525234558 /nfs/dbraw/zinc/23/45/58/525234558.db2.gz GQAUYQQKRWNSTM-JKSUJKDBSA-N 0 0 396.487 4.956 50 30 GJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3C(C)C)cc1OC ZINC000033324911 525235052 /nfs/dbraw/zinc/23/50/52/525235052.db2.gz DYMKBBCHRLFXQK-IFXJQAMLSA-N 0 0 382.460 4.566 50 30 GJEARN Cc1cc(OC(=O)/C=C/c2ccccc2)cc2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000006661986 525352425 /nfs/dbraw/zinc/35/24/25/525352425.db2.gz BJBRXJZICMQLSF-SOFGKXIESA-N 0 0 383.403 4.625 50 30 GJEARN Cc1ccccc1[C@H]1CC(=O)C2C(=Nc3ncnn3[C@H]2c2ccccc2Cl)C1 ZINC000009332905 525434197 /nfs/dbraw/zinc/43/41/97/525434197.db2.gz YSMYZLOGZSIYAB-SZNDQCEHSA-N 0 0 390.874 4.656 50 30 GJEARN Cc1ccc(S(=O)(=O)OCC[C@](O)(c2ccccc2)C2CCCCC2)cc1 ZINC000002166691 525620205 /nfs/dbraw/zinc/62/02/05/525620205.db2.gz IUSABRDBRWPFEW-QFIPXVFZSA-N 0 0 388.529 4.559 50 30 GJEARN Cc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000096300002 526047452 /nfs/dbraw/zinc/04/74/52/526047452.db2.gz WVZRUPRSBMGBIT-FOIQADDNSA-N 0 0 385.467 4.697 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000005595934 526269593 /nfs/dbraw/zinc/26/95/93/526269593.db2.gz PVLZHQSWBMYUJN-KRWDZBQOSA-N 0 0 399.855 4.773 50 30 GJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H](c1ccc(C(C)C)cc1)C(C)C ZINC000036723615 526276605 /nfs/dbraw/zinc/27/66/05/526276605.db2.gz BOWHIFGGPDYWMW-DEOSSOPVSA-N 0 0 394.563 4.983 50 30 GJEARN Cc1csc(SCc2ccccc2C(=O)OCc2cccc(C#N)c2)n1 ZINC000005426498 526398905 /nfs/dbraw/zinc/39/89/05/526398905.db2.gz CJDZUGAOAZAGNU-UHFFFAOYSA-N 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527119836 /nfs/dbraw/zinc/11/98/36/527119836.db2.gz JHCXGLNIFHEBIA-NSHDSACASA-N 0 0 381.270 4.832 50 30 GJEARN O=[N+]([O-])c1ccc(N=NC(=CCc2cccs2)c2ccco2)c([N+](=O)[O-])c1 ZINC000004568399 527357824 /nfs/dbraw/zinc/35/78/24/527357824.db2.gz DPUCZUOWSHGZNS-XBJJZZBLSA-N 0 0 384.373 4.687 50 30 GJEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(OC(C)C)cc2)CC(=O)O3)C1=O ZINC000217686043 527389639 /nfs/dbraw/zinc/38/96/39/527389639.db2.gz URMCPNLZPMPMEP-QGZVFWFLSA-N 0 0 378.424 4.784 50 30 biogenic GJEARN O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1c(F)cccc1F ZINC000082117112 527588306 /nfs/dbraw/zinc/58/83/06/527588306.db2.gz WLGUXCKVGBJSHN-KRWDZBQOSA-N 0 0 388.414 4.551 50 30 GJEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@H]1CO1 ZINC000095681785 527661885 /nfs/dbraw/zinc/66/18/85/527661885.db2.gz KGYUZRBIQCDOCN-VKHMYHEASA-N 0 0 376.112 4.514 50 30 GJEARN Cc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccccn2)c(C)c1 ZINC000046125680 570210018 /nfs/dbraw/zinc/21/00/18/570210018.db2.gz HNGSDEDFWKUXGV-UHFFFAOYSA-N 0 0 386.499 4.713 50 30 GJEARN C/N=C1\S/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C(=O)N1C ZINC000000980363 570233049 /nfs/dbraw/zinc/23/30/49/570233049.db2.gz BLTRGRUNIDSSNF-NNSJDREZSA-N 0 0 375.497 4.530 50 30 GJEARN C=CCCC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1 ZINC000011843075 570234155 /nfs/dbraw/zinc/23/41/55/570234155.db2.gz FVAPUPDYKUYQMZ-FQEVSTJZSA-N 0 0 392.499 4.506 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1 ZINC000001022474 570235551 /nfs/dbraw/zinc/23/55/51/570235551.db2.gz FKQZCAOBKRTYCO-UHFFFAOYSA-N 0 0 395.455 4.995 50 30 GJEARN C=CCn1c(SCc2cccc(OC)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000000731750 570250509 /nfs/dbraw/zinc/25/05/09/570250509.db2.gz UUHBOWHQGNMRFM-UHFFFAOYSA-N 0 0 398.553 4.824 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccc(Cl)cc1 ZINC000002449374 570253588 /nfs/dbraw/zinc/25/35/88/570253588.db2.gz QMUOPUSEJRDSHV-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccccc2)C2=C(CCCC2=O)N1 ZINC000001176382 570254396 /nfs/dbraw/zinc/25/43/96/570254396.db2.gz XSVFQVNDAMTAEL-NRFANRHFSA-N 0 0 394.421 4.571 50 30 GJEARN O=C1CCCC2=C1[C@H](c1cccnc1)CC(=O)N2c1ccccc1C(F)(F)F ZINC000001440860 570263164 /nfs/dbraw/zinc/26/31/64/570263164.db2.gz FFFKHITVDDEEDY-AWEZNQCLSA-N 0 0 386.373 4.628 50 30 GJEARN CC1(C)CC=C[C@@H]2[C@@H]3CC[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C=C3C(=O)C[C@@H]21 ZINC000071786725 570272403 /nfs/dbraw/zinc/27/24/03/570272403.db2.gz QQYYNWBHDMWMMX-RMJJICAUSA-N 0 0 395.455 4.648 50 30 GJEARN C=CCn1c2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2c(=O)[nH]c1=S ZINC000020604794 570283524 /nfs/dbraw/zinc/28/35/24/570283524.db2.gz MKFFJDGKDHKTGW-UHFFFAOYSA-N 0 0 377.391 4.634 50 30 GJEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000000706058 570296309 /nfs/dbraw/zinc/29/63/09/570296309.db2.gz NWFHFVVSRPURLP-FSSWDIPSSA-N 0 0 399.469 4.968 50 30 GJEARN C=CCn1c(Sc2ccc(C#N)cn2)nnc1-c1ccc(Cl)cc1Cl ZINC000025060538 570304192 /nfs/dbraw/zinc/30/41/92/570304192.db2.gz FXWYZNBFNNBPID-UHFFFAOYSA-N 0 0 388.283 4.856 50 30 GJEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CCCC)CCCC ZINC000004836872 570311344 /nfs/dbraw/zinc/31/13/44/570311344.db2.gz VVAWRBZHRVIKKS-GOSISDBHSA-N 0 0 395.551 4.560 50 30 GJEARN COc1cc(/C=C/C(=O)c2cccc(NC(C)=O)c2)cc(Cl)c1OC(C)C ZINC000007744279 570326742 /nfs/dbraw/zinc/32/67/42/570326742.db2.gz QZHCJQAVABIQET-CMDGGOBGSA-N 0 0 387.863 4.990 50 30 GJEARN Cc1c(NN=C2C(=O)CC(C)(C)CC2=O)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C ZINC000003162316 570331193 /nfs/dbraw/zinc/33/11/93/570331193.db2.gz OQBLXTFMRYRINM-UHFFFAOYSA-N 0 0 399.491 4.588 50 30 GJEARN CCc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004065862 570356171 /nfs/dbraw/zinc/35/61/71/570356171.db2.gz PLKBJCIVUMTSGS-JOCHJYFZSA-N 0 0 379.500 4.703 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccccc1OCC ZINC000004920103 570366462 /nfs/dbraw/zinc/36/64/62/570366462.db2.gz ISGNOGPTJVFEOH-NZQKXSOJSA-N 0 0 378.468 4.713 50 30 GJEARN Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C ZINC000118915893 570367341 /nfs/dbraw/zinc/36/73/41/570367341.db2.gz FEOGWSYHLNRMLI-XMYOUYMLSA-N 0 0 396.575 4.695 50 30 GJEARN Brc1ccccc1CN=Nc1ncnc2sc3c(c21)CCCC3 ZINC000004348870 570370077 /nfs/dbraw/zinc/37/00/77/570370077.db2.gz XXQUHPYPOAXEOL-ZVBGSRNCSA-N 0 0 387.306 4.779 50 30 GJEARN CCCC[C@@H]1S/C(=N/N=C/c2cccs2)N(Cc2ccc(F)cc2)C1=O ZINC000004935282 570373611 /nfs/dbraw/zinc/37/36/11/570373611.db2.gz OMTCQJITTBMBGB-AUECTMLASA-N 0 0 389.521 4.912 50 30 GJEARN O=C(CN1CCc2sccc2C1)Nc1nc(-c2c[nH]c3ccccc23)cs1 ZINC000024114693 570379192 /nfs/dbraw/zinc/37/91/92/570379192.db2.gz MWBYNJKVXVDQFF-UHFFFAOYSA-N 0 0 394.525 4.999 50 30 GJEARN C=CCN(C(=O)c1nc(-c2ccco2)sc1C)c1nc2c(s1)CCCC2 ZINC000012981076 570406195 /nfs/dbraw/zinc/40/61/95/570406195.db2.gz AVYSGEVROPCRFW-UHFFFAOYSA-N 0 0 385.514 4.880 50 30 GJEARN CC1(C)CC(=O)C([C@@H]2c3ccccc3Nc3c(C#N)c(Cl)ncc32)C(=O)C1 ZINC000005054213 570408814 /nfs/dbraw/zinc/40/88/14/570408814.db2.gz AWXCZVKLUALJBY-QGZVFWFLSA-N 0 0 379.847 4.997 50 30 GJEARN COc1ccc([C@@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)C32)cc1OC ZINC000005095335 570416842 /nfs/dbraw/zinc/41/68/42/570416842.db2.gz OYKQKDXKENIEMN-HXUWFJFHSA-N 0 0 387.435 4.580 50 30 biogenic GJEARN COc1ccc(CCNC2=C(c3ccccc3)C(=O)c3ccccc32)cc1OC ZINC000005210897 570431538 /nfs/dbraw/zinc/43/15/38/570431538.db2.gz STGPNDBYHVWVJS-UHFFFAOYSA-N 0 0 385.463 4.601 50 30 GJEARN O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1cccc(F)c1 ZINC000001957497 570451498 /nfs/dbraw/zinc/45/14/98/570451498.db2.gz AWXAPVTYCBWJNS-NUGSKGIGSA-N 0 0 383.835 4.800 50 30 GJEARN Cc1ccc(Oc2ccc(NC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1 ZINC000006508793 570461454 /nfs/dbraw/zinc/46/14/54/570461454.db2.gz GDEHVZMBVWMQFX-UHFFFAOYSA-N 0 0 385.423 4.892 50 30 GJEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1c(Cl)ccc(C)c1Cl ZINC000006541130 570472294 /nfs/dbraw/zinc/47/22/94/570472294.db2.gz NTIYYMMOMASKBA-UHFFFAOYSA-N 0 0 379.243 4.590 50 30 GJEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCCC ZINC000029747713 570478898 /nfs/dbraw/zinc/47/88/98/570478898.db2.gz DBBSAZYUFHGLGK-FQEVSTJZSA-N 0 0 388.508 4.617 50 30 GJEARN N#Cc1c2c(sc1/N=C/c1ccccc1I)CCCC2 ZINC000003088878 570502737 /nfs/dbraw/zinc/50/27/37/570502737.db2.gz SBOZEJLRBLUKQC-VXLYETTFSA-N 0 0 392.265 4.854 50 30 GJEARN Cc1ccc(C[C@@H]2S/C(=N\c3nccs3)N(c3ccccc3)C2=O)cc1 ZINC000002706968 570506326 /nfs/dbraw/zinc/50/63/26/570506326.db2.gz ROEGWSMDRYZGRT-WXVFVKJXSA-N 0 0 379.510 4.830 50 30 GJEARN N#Cc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)cc1 ZINC000032961063 570532504 /nfs/dbraw/zinc/53/25/04/570532504.db2.gz ALYNHSWPTRCQFO-UHFFFAOYSA-N 0 0 398.447 4.673 50 30 GJEARN COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1-c1ccccc1 ZINC000002845169 570533237 /nfs/dbraw/zinc/53/32/37/570533237.db2.gz SIPNRRSYHNHWOJ-UHFFFAOYSA-N 0 0 391.423 4.794 50 30 GJEARN CNC(=S)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Br)cc1 ZINC000008680926 570537076 /nfs/dbraw/zinc/53/70/76/570537076.db2.gz QFBBKUKXNCERIF-QGZVFWFLSA-N 0 0 388.334 4.824 50 30 GJEARN CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 ZINC000147168240 570538012 /nfs/dbraw/zinc/53/80/12/570538012.db2.gz LNURYWGKYJSNOL-WQHGUREASA-N 0 0 396.575 4.869 50 30 GJEARN CC/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl ZINC000005385044 570570958 /nfs/dbraw/zinc/57/09/58/570570958.db2.gz VUBUCUOMUVDLPY-XDJHFCHBSA-N 0 0 391.707 4.739 50 30 GJEARN Cc1ccc(Cl)cc1-n1c2c(cc(C#N)c1=O)C(=O)C[C@H](c1ccccc1)C2 ZINC000032985444 570573540 /nfs/dbraw/zinc/57/35/40/570573540.db2.gz JBWJDAXMZWBDHR-MRXNPFEDSA-N 0 0 388.854 4.584 50 30 GJEARN Cc1sc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)c(C#N)c1C ZINC000004335213 570574599 /nfs/dbraw/zinc/57/45/99/570574599.db2.gz QXUIZCVWBITMEP-UHFFFAOYSA-N 0 0 389.524 4.878 50 30 GJEARN O=C(c1ccccc1)C1=C2NC(=O)c3c4c(sc3N2Cc2ccccc21)CCC4 ZINC000005522648 570625879 /nfs/dbraw/zinc/62/58/79/570625879.db2.gz JBOOWZUSZTZFTD-UHFFFAOYSA-N 0 0 398.487 4.552 50 30 GJEARN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c(c1)Cc1ccccc1-2 ZINC000004953440 570646454 /nfs/dbraw/zinc/64/64/54/570646454.db2.gz DZSPYCOHBAUCRG-XKZIYDEJSA-N 0 0 388.383 4.910 50 30 GJEARN CCOc1ccc(C=CC(=O)C2=C(C)N(CC)C(=O)N[C@H]2c2ccccc2)cc1 ZINC000012408232 570654914 /nfs/dbraw/zinc/65/49/14/570654914.db2.gz INKZSWMETTXYHT-IGVGMEOHSA-N 0 0 390.483 4.728 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc[nH]2)nnc1-c1ccc(Cl)cc1Cl ZINC000006905109 570697416 /nfs/dbraw/zinc/69/74/16/570697416.db2.gz AVZWAJSRMGJDDZ-UHFFFAOYSA-N 0 0 393.299 4.741 50 30 GJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccccc3Br)sc2C1 ZINC000000994009 570742130 /nfs/dbraw/zinc/74/21/30/570742130.db2.gz ZNWDKBLMGZYAAJ-SNVBAGLBSA-N 0 0 375.291 4.759 50 30 GJEARN N#Cc1cnc2c(Br)c(-c3ccccc3)nn2c1-c1cccs1 ZINC000096602258 570774768 /nfs/dbraw/zinc/77/47/68/570774768.db2.gz ITHNXXCQPCRQFJ-UHFFFAOYSA-N 0 0 381.258 4.759 50 30 GJEARN CO/N=C/C(=NNc1ccc(OC)cc1)C(=O)c1ccc(-c2ccccc2)cc1 ZINC000100918974 570780932 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C[C@H](Oc1ccc(Br)cc1Cl)C(=O)N(C)C1(C#N)CCCCC1 ZINC000014197942 570829201 /nfs/dbraw/zinc/82/92/01/570829201.db2.gz MKWUSOWZLFDYFZ-LBPRGKRZSA-N 0 0 399.716 4.555 50 30 GJEARN N#Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)cc1 ZINC000065569226 570836471 /nfs/dbraw/zinc/83/64/71/570836471.db2.gz RQGGPVSTVMWPOS-FQEVSTJZSA-N 0 0 391.268 4.840 50 30 GJEARN CCCCCCCCCCS(=O)(=O)N/N=C/c1c(O)ccc2ccccc21 ZINC000003212661 570837917 /nfs/dbraw/zinc/83/79/17/570837917.db2.gz CFACSXYFXGZKPN-OQKWZONESA-N 0 0 390.549 4.939 50 30 GJEARN O=C(NOC(=O)c1ccccc1Cl)c1sc2cc(F)ccc2c1Cl ZINC000003225964 570839417 /nfs/dbraw/zinc/83/94/17/570839417.db2.gz RILHKEJWHORSMM-UHFFFAOYSA-N 0 0 384.215 4.849 50 30 GJEARN Cc1nc2cc(N[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)ccc2o1 ZINC000012553317 570857161 /nfs/dbraw/zinc/85/71/61/570857161.db2.gz WUGLGESOOHIQGQ-GFCCVEGCSA-N 0 0 394.500 4.777 50 30 GJEARN O=c1c(C=[NH+]C2CCCCC2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000103810760 570889104 /nfs/dbraw/zinc/88/91/04/570889104.db2.gz 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Cc1cccc(NC(=S)NN=Cc2cccc(OCc3ccccc3)c2)c1 ZINC000252460441 570959808 /nfs/dbraw/zinc/95/98/08/570959808.db2.gz FKLUFXXNVBLELW-UHFFFAOYSA-N 0 0 375.497 4.895 50 30 GJEARN Cc1ccc([S@](=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1 ZINC000001404340 570982544 /nfs/dbraw/zinc/98/25/44/570982544.db2.gz IEJCMJACDFSCCG-HHHXNRCGSA-N 0 0 394.883 4.939 50 30 GJEARN CC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(F)cc1 ZINC000004182010 570983137 /nfs/dbraw/zinc/98/31/37/570983137.db2.gz LSGZDZKSWMKQJQ-SGNDLWITSA-N 0 0 395.474 4.533 50 30 GJEARN C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1[C@@H]1CCC(=O)N(C)C1 ZINC000065380525 571000283 /nfs/dbraw/zinc/00/02/83/571000283.db2.gz HAPFKZQXAYFBMA-LJQANCHMSA-N 0 0 387.483 4.575 50 30 GJEARN O=C1c2ccccc2N[C@H](c2cccc([N+](=O)[O-])c2)N1N=C1CCCCCC1 ZINC000001426351 571000718 /nfs/dbraw/zinc/00/07/18/571000718.db2.gz WTWZLIXUSAEWHQ-FQEVSTJZSA-N 0 0 378.432 4.872 50 30 GJEARN Cc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccccn2)cc1C ZINC000046125501 571023902 /nfs/dbraw/zinc/02/39/02/571023902.db2.gz HWPSAHMQKSDPAO-UHFFFAOYSA-N 0 0 386.499 4.713 50 30 GJEARN N#Cc1c2c(sc1N=Cc1ccc(I)s1)CCC2 ZINC000252621553 571033511 /nfs/dbraw/zinc/03/35/11/571033511.db2.gz NBFUDOAFKPNMST-UHFFFAOYSA-N 0 0 384.267 4.525 50 30 GJEARN Cc1ccc(-c2nnc(SCC#CCOC(=O)c3ccc(Cl)cc3)o2)cc1 ZINC000004538881 230835651 /nfs/dbraw/zinc/83/56/51/230835651.db2.gz YFYAPSSVJKCAJF-UHFFFAOYSA-N 0 0 398.871 4.651 50 30 GJEARN COc1ccc(C(=O)/C=C\c2ccc(OCc3cscn3)cc2)cc1OC ZINC000096991215 231002189 /nfs/dbraw/zinc/00/21/89/231002189.db2.gz MAMCKLDGZJNIMQ-UITAMQMPSA-N 0 0 381.453 4.635 50 30 GJEARN Cc1cc(N(CCC#N)C(=O)CN(C)[C@H](C)c2cccs2)ccc1Cl ZINC000096994705 231002549 /nfs/dbraw/zinc/00/25/49/231002549.db2.gz ZUECXLFZIJSTPR-OAHLLOKOSA-N 0 0 375.925 4.650 50 30 GJEARN COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 ZINC000018249629 210218118 /nfs/dbraw/zinc/21/81/18/210218118.db2.gz YDDKXSZTPZQALC-HSZRJFAPSA-N 0 0 390.483 4.858 50 30 GJEARN O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)c1cc3c(cc1N2)OCO3 ZINC000018196740 210216731 /nfs/dbraw/zinc/21/67/31/210216731.db2.gz USZREKJEZCPVNQ-IBGZPJMESA-N 0 0 398.256 4.742 50 30 GJEARN COc1cc(C#N)cc(Cl)c1OCC(=O)N[C@@H](C)c1ccc2ccccc2c1 ZINC000006126917 209631671 /nfs/dbraw/zinc/63/16/71/209631671.db2.gz NKGKABVFZOQMJR-AWEZNQCLSA-N 0 0 394.858 4.630 50 30 GJEARN O=[N+]([O-])c1ccc(CN=Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 ZINC000004989764 209554658 /nfs/dbraw/zinc/55/46/58/209554658.db2.gz ARMBUXXRHBFFDD-HZHRSRAPSA-N 0 0 396.410 4.560 50 30 GJEARN COc1ccc(N2C(=O)C[C@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000003102158 209411394 /nfs/dbraw/zinc/41/13/94/209411394.db2.gz IFVCCHQVPWQOGC-LJQANCHMSA-N 0 0 375.468 4.859 50 30 GJEARN C[C@@H]1Oc2ccccc2CC1=CN=Nc1ncnc2sc3c(c21)CCCC3 ZINC000002419438 209362093 /nfs/dbraw/zinc/36/20/93/209362093.db2.gz FSLTZOADLQUASY-DKZNWEEVSA-N 0 0 376.485 4.832 50 30 GJEARN Cc1ccc(C(=O)NC(Nc2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000002322881 209357553 /nfs/dbraw/zinc/35/75/53/209357553.db2.gz LWSKNAIQUYROMP-UHFFFAOYSA-N 0 0 394.290 4.797 50 30 GJEARN CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(-c3ccccc3)c2CO1 ZINC000002276084 209353992 /nfs/dbraw/zinc/35/39/92/209353992.db2.gz LVHGIZPSPHXZCT-UHFFFAOYSA-N 0 0 398.462 4.733 50 30 GJEARN Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O ZINC000001554668 209332113 /nfs/dbraw/zinc/33/21/13/209332113.db2.gz VWVYILCFSYNJHF-UHFFFAOYSA-N 0 0 378.435 4.596 50 30 in-vivo GJEARN N#Cc1c(=O)n(C(=O)c2ccc(F)cc2)c(-c2ccccc2)cc1-c1ccccc1 ZINC000002171394 209348210 /nfs/dbraw/zinc/34/82/10/209348210.db2.gz SCOOUVBASHYUAU-UHFFFAOYSA-N 0 0 394.405 4.882 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F ZINC000002055415 209344456 /nfs/dbraw/zinc/34/44/56/209344456.db2.gz QFJGNRKPVXFJLV-SFHVURJKSA-N 0 0 393.405 4.627 50 30 GJEARN N#Cc1c(SCc2cccc(C(F)(F)F)c2)nc(N)nc1-c1cccs1 ZINC000001398219 209326807 /nfs/dbraw/zinc/32/68/07/209326807.db2.gz XQWWTAIDERCYIQ-UHFFFAOYSA-N 0 0 392.431 4.970 50 30 GJEARN CCc1c(C)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1C ZINC000001234799 209317116 /nfs/dbraw/zinc/31/71/16/209317116.db2.gz JPSYNTBXCHIDKR-UHFFFAOYSA-N 0 0 389.318 4.870 50 30 GJEARN CCOc1cc(C#N)c(NC(=O)COc2ccc3ccccc3c2)cc1OCC ZINC000001080812 209298582 /nfs/dbraw/zinc/29/85/82/209298582.db2.gz MBTRCKALYAZNAD-UHFFFAOYSA-N 0 0 390.439 4.526 50 30 GJEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NOC(=O)c1cccs1 ZINC000001048663 209294308 /nfs/dbraw/zinc/29/43/08/209294308.db2.gz QRPOLUMBNVLHEV-UHFFFAOYSA-N 0 0 397.239 4.520 50 30 GJEARN Cc1ccc(C(=O)COC(=O)c2cccc(Oc3ccc(C#N)c(C#N)c3)c2)cc1 ZINC000000990863 209285811 /nfs/dbraw/zinc/28/58/11/209285811.db2.gz VEZPJNQDPLTOKT-UHFFFAOYSA-N 0 0 396.402 4.570 50 30 GJEARN COC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N ZINC000000756925 209263392 /nfs/dbraw/zinc/26/33/92/209263392.db2.gz JUMFKKHZLUPADK-UHFFFAOYSA-N 0 0 384.457 4.753 50 30 GJEARN N#Cc1c(SCC(=O)c2cccs2)nc2c(c1-c1ccncc1)CCCC2 ZINC000000754896 209264022 /nfs/dbraw/zinc/26/40/22/209264022.db2.gz ZZKXLSKDKLWXKZ-UHFFFAOYSA-N 0 0 391.521 4.931 50 30 GJEARN COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC ZINC000000709334 209261379 /nfs/dbraw/zinc/26/13/79/209261379.db2.gz WFOVOHDIXRQVSY-DEOSSOPVSA-N 0 0 386.451 4.925 50 30 GJEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000005997771 209233337 /nfs/dbraw/zinc/23/33/37/209233337.db2.gz XTACPMJBYYAWPB-QBHXNYKNSA-N 0 0 393.222 4.550 50 30 GJEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O ZINC000005252497 209231521 /nfs/dbraw/zinc/23/15/21/209231521.db2.gz CVOXLDYCLVLPPT-FBVSVWLOSA-N 0 0 393.222 4.550 50 30 GJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(Br)c3)sc2C1 ZINC000000993925 209190421 /nfs/dbraw/zinc/19/04/21/209190421.db2.gz IYGFYQAAUZVGPL-SNVBAGLBSA-N 0 0 375.291 4.759 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1OC ZINC000016196192 203777578 /nfs/dbraw/zinc/77/75/78/203777578.db2.gz HDEFMILELXISSY-AQTBWJFISA-N 0 0 389.542 4.794 50 30 GJEARN N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1 ZINC000000831479 203857201 /nfs/dbraw/zinc/85/72/01/203857201.db2.gz UMYOGWNKNHOQGF-UHFFFAOYSA-N 0 0 383.201 4.958 50 30 GJEARN N#Cc1ccccc1OCC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 ZINC000003244936 203991546 /nfs/dbraw/zinc/99/15/46/203991546.db2.gz RABVNOWIDQCLBF-UHFFFAOYSA-N 0 0 389.480 4.578 50 30 GJEARN Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C1/CCSC1 ZINC000004323360 204037956 /nfs/dbraw/zinc/03/79/56/204037956.db2.gz NOIBEZKZRSALNO-OCKHKDLRSA-N 0 0 386.260 4.998 50 30 GJEARN COc1cc(C(=O)N2/C(=N/Cc3ccccc3)SCC2(C)C)cc(OC)c1C ZINC000003347829 204000682 /nfs/dbraw/zinc/00/06/82/204000682.db2.gz GSVGUOYOISVJPN-LNVKXUELSA-N 0 0 398.528 4.536 50 30 GJEARN Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1ncnc2sc(C)c(C)c21 ZINC000004144943 204028956 /nfs/dbraw/zinc/02/89/56/204028956.db2.gz VCPXWMPVHQXRNM-NUGSKGIGSA-N 0 0 396.907 4.902 50 30 GJEARN COc1ccc(C2=NN([C@@H](C#N)c3ccccc3O)[C@@H](c3ccccc3)C2)cc1 ZINC000004178207 204031356 /nfs/dbraw/zinc/03/13/56/204031356.db2.gz BCIUBXDTQNXTMB-PKTZIBPZSA-N 0 0 383.451 4.817 50 30 GJEARN N#Cc1cccc(NC(=O)CCCCCCCC(=O)Nc2cccc(C#N)c2)c1 ZINC000004195944 204032523 /nfs/dbraw/zinc/03/25/23/204032523.db2.gz UOTJCJDASSWSPB-UHFFFAOYSA-N 0 0 388.471 4.738 50 30 GJEARN COc1ccc([C@@H]2c3c(cc(OC)cc3OC)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004794656 204077001 /nfs/dbraw/zinc/07/70/01/204077001.db2.gz XJSCECQOJOHISE-NRFANRHFSA-N 0 0 393.483 4.913 50 30 GJEARN COc1cccc(C(=O)CSc2nc(C3CC3)cc(C(F)(F)F)c2C#N)c1 ZINC000004450378 204046239 /nfs/dbraw/zinc/04/62/39/204046239.db2.gz FYASTLIRKXMTRB-UHFFFAOYSA-N 0 0 392.402 4.833 50 30 GJEARN N#Cc1c(NC(=S)NC(=O)c2cccc3ccccc32)sc2c1CCCC2 ZINC000004662626 204060674 /nfs/dbraw/zinc/06/06/74/204060674.db2.gz VBIMWIMFQRDXDX-UHFFFAOYSA-N 0 0 391.521 4.779 50 30 GJEARN COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccccc1Cl)CC2 ZINC000004689778 204064534 /nfs/dbraw/zinc/06/45/34/204064534.db2.gz FUFBQMCTEZXAMB-XSFVSMFZSA-N 0 0 394.652 4.618 50 30 GJEARN COc1ccc(NC(=O)[C@@H](Oc2ccc(C#N)cc2)c2ccccc2)cc1Cl ZINC000005111605 204112105 /nfs/dbraw/zinc/11/21/05/204112105.db2.gz SKENTQRWENFPBN-NRFANRHFSA-N 0 0 392.842 4.979 50 30 GJEARN CC(C)Oc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccs2)cc1 ZINC000004987351 204099468 /nfs/dbraw/zinc/09/94/68/204099468.db2.gz YMJNNKFTPDGAIT-WBVHZDCISA-N 0 0 381.497 4.540 50 30 GJEARN CCOc1ccc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)cc1OC ZINC000004994202 204100482 /nfs/dbraw/zinc/10/04/82/204100482.db2.gz OEJXGCBZXRBGAJ-BOPFTXTBSA-N 0 0 388.876 4.639 50 30 GJEARN COC(=O)c1sc(NC(=O)c2sc3ccccc3c2Cl)c(C#N)c1C ZINC000005881614 204156422 /nfs/dbraw/zinc/15/64/22/204156422.db2.gz IVOWUSLXMFCKLI-UHFFFAOYSA-N 0 0 390.873 4.835 50 30 GJEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C/C=C/c1ccccc1[N+](=O)[O-] ZINC000006097450 204166221 /nfs/dbraw/zinc/16/62/21/204166221.db2.gz NYHHOMBPZSFHHR-LLPGWTFISA-N 0 0 385.832 4.696 50 30 GJEARN CCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1 ZINC000006820260 204212680 /nfs/dbraw/zinc/21/26/80/204212680.db2.gz PNLMIGUTVCVJJF-CRAIPNDOSA-N 0 0 395.886 4.743 50 30 GJEARN C#CCOc1ccc(Br)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000006373387 204175271 /nfs/dbraw/zinc/17/52/71/204175271.db2.gz CHFNBVMJVBGKSY-YBFXNURJSA-N 0 0 386.274 4.517 50 30 GJEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(-c2ccccc2)cc1 ZINC000006948982 204227331 /nfs/dbraw/zinc/22/73/31/204227331.db2.gz AJIHUHFMGCQWCW-UHFFFAOYSA-N 0 0 390.826 4.674 50 30 GJEARN CCOc1cc(C#N)ccc1O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000007509170 204243073 /nfs/dbraw/zinc/24/30/73/204243073.db2.gz DPVHVOAQQGPLGN-JOCHJYFZSA-N 0 0 390.414 4.855 50 30 GJEARN N#Cc1ccc(/C=C/C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 ZINC000008156054 204264515 /nfs/dbraw/zinc/26/45/15/204264515.db2.gz WIKYJJBZJVVFCP-QQUYBBDPSA-N 0 0 376.506 4.869 50 30 GJEARN Cc1nc(SCC(=O)N(C)[C@H]2CCCc3ccccc32)c(C#N)c(C)c1C ZINC000008403493 204275188 /nfs/dbraw/zinc/27/51/88/204275188.db2.gz SVMSKFRXAWLUGV-FQEVSTJZSA-N 0 0 379.529 4.507 50 30 GJEARN CCO[P@@](=O)(C#Cc1ccccc1)[C@H](O)c1ccc(Br)cc1 ZINC000002320465 209170586 /nfs/dbraw/zinc/17/05/86/209170586.db2.gz FDZBNGFRCJXPSR-JTSKRJEESA-N 0 0 379.190 4.764 50 30 GJEARN C=CCSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1CCOC ZINC000011129303 209162518 /nfs/dbraw/zinc/16/25/18/209162518.db2.gz ZQNURURCOHGQPQ-UHFFFAOYSA-N 0 0 392.933 4.703 50 30 GJEARN C=CCn1c(=O)c2c3c(sc2nc1SCCc1ccccc1)CCCC3 ZINC000000854235 209166316 /nfs/dbraw/zinc/16/63/16/209166316.db2.gz KBTHUQAPRVINJW-UHFFFAOYSA-N 0 0 382.554 4.858 50 30 GJEARN C=CCc1ccc2ccc(/C=C/c3ccc(OC(C)=O)cc3)nc2c1OC(C)=O ZINC000004842395 209141274 /nfs/dbraw/zinc/14/12/74/209141274.db2.gz NPRYUYRUKPUARR-WUXMJOGZSA-N 0 0 387.435 4.984 50 30 GJEARN C=CCSC1=N/C(=C/c2ccc(OCC)c(OC)c2)C(=O)N1c1ccccc1 ZINC000004883209 209139646 /nfs/dbraw/zinc/13/96/46/209139646.db2.gz ONPCRSVQEJQVLI-NBVRZTHBSA-N 0 0 394.496 4.757 50 30 GJEARN C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc1OC ZINC000005173570 209139360 /nfs/dbraw/zinc/13/93/60/209139360.db2.gz SNPVIZGXFHPJHC-WQRHYEAKSA-N 0 0 382.847 4.720 50 30 GJEARN COc1ccc2c(c1)C[C@H]1O[C@]13[C@@H]1CC[C@@](O)(c4cccs4)[C@@]1(C)CC[C@H]23 ZINC000071769371 205297785 /nfs/dbraw/zinc/29/77/85/205297785.db2.gz YUPKELNUSOTMCV-GZIYIDJWSA-N 0 0 382.525 4.632 50 30 GJEARN N#Cc1c2c(sc1NC(=O)c1ccc(N3CCCCCC3)nc1)CCCCC2 ZINC000071820811 205298497 /nfs/dbraw/zinc/29/84/97/205298497.db2.gz GJAOLWOUXYWOEV-UHFFFAOYSA-N 0 0 394.544 4.916 50 30 GJEARN CCCc1ccc(C#N)c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1 ZINC000215734839 211740094 /nfs/dbraw/zinc/74/00/94/211740094.db2.gz CGTWREYZKQXRHT-UHFFFAOYSA-N 0 0 395.406 4.535 50 30 GJEARN C=CCN(C(=O)c1ccc(Br)o1)c1nc(-c2ccccc2)cs1 ZINC000014723886 205899333 /nfs/dbraw/zinc/89/93/33/205899333.db2.gz JXDCWHVAZAUEAG-UHFFFAOYSA-N 0 0 389.274 4.998 50 30 GJEARN COc1cc(C#N)ccc1OCC(=O)c1cc(C)n(CCc2cccs2)c1C ZINC000005198609 211563216 /nfs/dbraw/zinc/56/32/16/211563216.db2.gz UBLYYNUZKFZCKF-UHFFFAOYSA-N 0 0 394.496 4.551 50 30 GJEARN CC(C)CNC(=O)C[C@@H](c1c[nH]c2ccccc21)c1cccc(C#N)c1Cl ZINC000096289077 211330791 /nfs/dbraw/zinc/33/07/91/211330791.db2.gz ITJKMKFFWYTPRT-GOSISDBHSA-N 0 0 379.891 4.987 50 30 GJEARN COc1ccccc1[C@@H](C)NC(=O)CSc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095468066 211245615 /nfs/dbraw/zinc/24/56/15/211245615.db2.gz AEUSJIOESPEBJY-GFCCVEGCSA-N 0 0 394.418 4.555 50 30 GJEARN Cc1nn(-c2ccc(C)c(Cl)c2)c(C)c1CC(=O)Nc1ccc(F)cc1C#N ZINC000079048842 211153348 /nfs/dbraw/zinc/15/33/48/211153348.db2.gz HFBRLNMTJVVTLE-UHFFFAOYSA-N 0 0 396.853 4.643 50 30 GJEARN Cc1nc(SCC(=O)N2CCCCC[C@@H]2c2ccncc2)c(C#N)c(C)c1C ZINC000071798114 211062508 /nfs/dbraw/zinc/06/25/08/211062508.db2.gz IEAWDOSPNHEBTH-HXUWFJFHSA-N 0 0 394.544 4.510 50 30 GJEARN CCOc1ccc(C#N)cc1NC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1 ZINC000048312140 210852382 /nfs/dbraw/zinc/85/23/82/210852382.db2.gz ZTFNNGAQDCQLQI-UHFFFAOYSA-N 0 0 394.862 4.665 50 30 GJEARN COc1ccc(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)c(OC)c1 ZINC000012858250 221239413 /nfs/dbraw/zinc/23/94/13/221239413.db2.gz LYEMSDVAZLFZGD-FMCGGJTJSA-N 0 0 388.419 4.899 50 30 biogenic GJEARN CCc1ccccc1NC(=O)C1CCN(c2c(C#N)cnc3ccccc32)CC1 ZINC000064473527 136156849 /nfs/dbraw/zinc/15/68/49/136156849.db2.gz DBKOZPKMOBEIBA-UHFFFAOYSA-N 0 0 384.483 4.524 50 30 GJEARN C[C@H](Nc1ccc(Oc2ccccc2C#N)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000072030884 222204222 /nfs/dbraw/zinc/20/42/22/222204222.db2.gz ZTKJASXGIZYNJM-INIZCTEOSA-N 0 0 382.423 4.661 50 30 GJEARN C(=NN=c1cc(N2CCCCCC2)[nH]c(N2CCCCCC2)n1)c1ccccc1 ZINC000033921650 518380960 /nfs/dbraw/zinc/38/09/60/518380960.db2.gz DZLCPDKSRYZORF-CLCOLTQESA-N 0 0 392.551 4.683 50 30 GJEARN CC(=NNc1ccccc1)c1csc(-c2ccc(OCC(F)(F)F)nc2)n1 ZINC000013469880 518464696 /nfs/dbraw/zinc/46/46/96/518464696.db2.gz LBZODTYCPOLMRH-WYMPLXKRSA-N 0 0 392.406 4.982 50 30 GJEARN C=C(C)CSc1nnc(S[C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)s1 ZINC000032674124 518626359 /nfs/dbraw/zinc/62/63/59/518626359.db2.gz FXFAXVNCMAAEHJ-KGLIPLIRSA-N 0 0 393.603 4.607 50 30 GJEARN C=C(C)CSc1nnc(COc2ccc(OC)cc2)n1-c1ccccc1F ZINC000008428872 518627662 /nfs/dbraw/zinc/62/76/62/518627662.db2.gz NCGNSIAOJVYPHN-UHFFFAOYSA-N 0 0 385.464 4.662 50 30 GJEARN C=CCN(C(=O)/C=C/c1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000006648450 518729644 /nfs/dbraw/zinc/72/96/44/518729644.db2.gz CHMJLQFXCUSFCX-MDWZMJQESA-N 0 0 391.452 4.951 50 30 GJEARN C=CCN(C(=O)CN1CCc2sccc2[C@@H]1c1cccs1)c1ccccc1 ZINC000037215206 518731263 /nfs/dbraw/zinc/73/12/63/518731263.db2.gz AYZPZFJHVQNWKO-JOCHJYFZSA-N 0 0 394.565 4.976 50 30 GJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1c(C)oc(-n2cccc2)c1C#N ZINC000020005907 518781065 /nfs/dbraw/zinc/78/10/65/518781065.db2.gz WDHLUYPDIBAVLI-UHFFFAOYSA-N 0 0 385.876 4.794 50 30 GJEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(C)c2)C(=O)C2CCCC2)cc1 ZINC000037557354 518901976 /nfs/dbraw/zinc/90/19/76/518901976.db2.gz XXSPSYSKYJPZDB-UHFFFAOYSA-N 0 0 390.527 4.563 50 30 GJEARN C=CCNC(=O)c1cc2sc(Br)cc2n1Cc1ccc(F)cc1 ZINC000037541709 518933385 /nfs/dbraw/zinc/93/33/85/518933385.db2.gz SHBDAVAFWSZVHG-UHFFFAOYSA-N 0 0 393.281 4.569 50 30 GJEARN C=CCOc1ccc(-c2nc(C(=O)Nc3ccc(OC)cc3)cs2)cc1OC ZINC000034712237 519007109 /nfs/dbraw/zinc/00/71/09/519007109.db2.gz BTTXLFWPRJDCLE-UHFFFAOYSA-N 0 0 396.468 4.644 50 30 GJEARN C=CCOc1ccc(-c2nc(C(=O)Nc3cccc(C)c3)cs2)cc1OC ZINC000034712244 519007871 /nfs/dbraw/zinc/00/78/71/519007871.db2.gz ZZDMXFRBQSZWRP-UHFFFAOYSA-N 0 0 380.469 4.944 50 30 GJEARN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1cc(Cc2ccc(OC)cc2)no1 ZINC000299766441 519118906 /nfs/dbraw/zinc/11/89/06/519118906.db2.gz DEBVLZYYBGAGFM-SFTDATJTSA-N 0 0 392.499 4.956 50 30 GJEARN C=CCn1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c1C ZINC000002621226 519170365 /nfs/dbraw/zinc/17/03/65/519170365.db2.gz DMSNNKUGNXQHCY-UHFFFAOYSA-N 0 0 395.315 4.615 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1C1CCCCC1 ZINC000003332834 519215285 /nfs/dbraw/zinc/21/52/85/519215285.db2.gz HOYSWYUMOWUBKN-UHFFFAOYSA-N 0 0 384.549 4.805 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccccc1 ZINC000004286070 519224656 /nfs/dbraw/zinc/22/46/56/519224656.db2.gz JHWHPKCPXQEUDM-UHFFFAOYSA-N 0 0 392.528 4.985 50 30 GJEARN C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1C1CCCCC1 ZINC000006839562 519229825 /nfs/dbraw/zinc/22/98/25/519229825.db2.gz GODBTDFCJBGLSY-UHFFFAOYSA-N 0 0 380.517 4.968 50 30 GJEARN C=CCn1c(SCC(=O)c2c[nH]c3ccccc32)nnc1-c1ccccc1F ZINC000002623156 519230496 /nfs/dbraw/zinc/23/04/96/519230496.db2.gz MHWMFCUOMIEDSY-UHFFFAOYSA-N 0 0 392.459 4.727 50 30 GJEARN C=CCn1c(SCc2c(C)noc2C)nc2scc(-c3ccco3)c2c1=O ZINC000001099192 519236811 /nfs/dbraw/zinc/23/68/11/519236811.db2.gz BBZBZXNDKZVQGN-UHFFFAOYSA-N 0 0 399.497 4.801 50 30 GJEARN CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)Nc1nnc(C2CC2)[nH]1 ZINC000095473456 519380207 /nfs/dbraw/zinc/38/02/07/519380207.db2.gz KQDXAWLZSGSEKH-CYBMUJFWSA-N 0 0 395.290 4.789 50 30 GJEARN CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000004304305 519709664 /nfs/dbraw/zinc/70/96/64/519709664.db2.gz GTXCKZKZCOMETL-ZRDIBKRKSA-N 0 0 376.368 4.709 50 30 GJEARN CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc32)CC(C)(C)CC1=O ZINC000100138982 519861956 /nfs/dbraw/zinc/86/19/56/519861956.db2.gz WXGZEAHOBCKFMY-UHFFFAOYSA-N 0 0 380.532 4.929 50 30 GJEARN CCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@](C#N)(c1ccccc1)C2 ZINC000022669592 519881061 /nfs/dbraw/zinc/88/10/61/519881061.db2.gz PKZYXHFSVQZRFM-JOCHJYFZSA-N 0 0 396.512 4.614 50 30 GJEARN CCCCCCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1 ZINC000102992126 519962196 /nfs/dbraw/zinc/96/21/96/519962196.db2.gz BTAKAVNCZGFAFU-UHFFFAOYSA-N 0 0 392.540 4.585 50 30 GJEARN CCCCCCCCCCCCNC(=O)CNC(=O)OCc1ccccc1 ZINC000101359756 520010076 /nfs/dbraw/zinc/01/00/76/520010076.db2.gz YMBDDNRSTSDUMG-UHFFFAOYSA-N 0 0 376.541 4.950 50 30 GJEARN CCCCCCCCCCCCOC(=O)CSc1ncnc2[nH]cnc21 ZINC000097971312 520011091 /nfs/dbraw/zinc/01/10/91/520011091.db2.gz GWBDMEDFJRBYAD-UHFFFAOYSA-N 0 0 378.542 4.909 50 30 GJEARN CCCCCCCCN1C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@@]2(C)C1=O ZINC000070687984 520033439 /nfs/dbraw/zinc/03/34/39/520033439.db2.gz MPASIHQVJKBILT-QHCPKHFHSA-N 0 0 397.519 4.573 50 30 biogenic GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000102799878 520077719 /nfs/dbraw/zinc/07/77/19/520077719.db2.gz GWWNBVJONRISQG-NHFXJNLRSA-N 0 0 381.447 4.828 50 30 GJEARN CC/N=C1\S/C(=C\c2ccc(OCc3cccc(C)c3)cc2)C(=O)N1CC ZINC000004679935 520206861 /nfs/dbraw/zinc/20/68/61/520206861.db2.gz NPKCZJMKUJKCBX-DJOYVXLESA-N 0 0 380.513 4.886 50 30 GJEARN CCCCCSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1C(=O)CCCC1=N2 ZINC000020092942 520274637 /nfs/dbraw/zinc/27/46/37/520274637.db2.gz RUZXVAKABVLQSH-GOSISDBHSA-N 0 0 386.496 4.722 50 30 GJEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+](CC)CC)C2=O)c2ccccc21 ZINC000028182786 520741216 /nfs/dbraw/zinc/74/12/16/520741216.db2.gz XZCIVSGPKYDNDW-XKZIYDEJSA-N 0 0 390.483 4.825 50 30 GJEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019855516 520820094 /nfs/dbraw/zinc/82/00/94/520820094.db2.gz NCYLXMPRWGDVFU-OAQYLSRUSA-N 0 0 394.515 4.562 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1cccc(Cl)c1 ZINC000033730338 521091071 /nfs/dbraw/zinc/09/10/71/521091071.db2.gz XXSKPTLOVGFCKT-FPOVZHCZSA-N 0 0 384.859 4.668 50 30 GJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027534048 521168543 /nfs/dbraw/zinc/16/85/43/521168543.db2.gz LDVVPKANOZBAKL-JOCHJYFZSA-N 0 0 391.427 4.512 50 30 GJEARN CCC(=O)Nc1cccc(C(=O)/C=C\c2cc(Br)ccc2OC)c1 ZINC000033748018 521221157 /nfs/dbraw/zinc/22/11/57/521221157.db2.gz WZRZUAQHORWSBK-CLFYSBASSA-N 0 0 388.261 4.702 50 30 GJEARN CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]CCc1ccccc1 ZINC000102929233 521557641 /nfs/dbraw/zinc/55/76/41/521557641.db2.gz NLUVJHOOBIPMQF-HZHRSRAPSA-N 0 0 390.512 4.802 50 30 GJEARN CCC(CC)N1C/C(=C/c2cccc(O)c2)C(=O)/C(=C\c2cccc(O)c2)C1 ZINC000096316128 521561098 /nfs/dbraw/zinc/56/10/98/521561098.db2.gz MYXABJKGMCJTEV-YZLQMOBTSA-N 0 0 377.484 4.638 50 30 GJEARN CCCN1C(=O)/C(=C\c2cc3c(cc2C)OCO3)S/C1=N/c1ccccc1 ZINC000100233417 521698202 /nfs/dbraw/zinc/69/82/02/521698202.db2.gz FPWHAVIJYYFREV-DOGHIQQUSA-N 0 0 380.469 4.738 50 30 GJEARN COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c1C ZINC000004729865 521748467 /nfs/dbraw/zinc/74/84/67/521748467.db2.gz MNGGAZTZCAPTMM-SDNWHVSQSA-N 0 0 389.451 4.893 50 30 GJEARN CCSc1nnc(C)n1/N=C/c1ccc(COc2ccc(Cl)c(C)c2)o1 ZINC000036611505 521794820 /nfs/dbraw/zinc/79/48/20/521794820.db2.gz WXJQEWCCUIZAQJ-KEBDBYFISA-N 0 0 390.896 4.715 50 30 GJEARN COc1cc(C2=NN/C(=N\c3cccc(C)c3C)SC2)ccc1OC(F)F ZINC000015404222 522308457 /nfs/dbraw/zinc/30/84/57/522308457.db2.gz QJFGPZNOKBYOCC-UHFFFAOYSA-N 0 0 391.443 4.642 50 30 GJEARN CC[C@@H](C)c1ccccc1OCCn1cc(/C=N/n2cnnc2)c2ccccc21 ZINC000005092494 522435928 /nfs/dbraw/zinc/43/59/28/522435928.db2.gz AWFKKQNUEFMAMA-WGFYCLKKSA-N 0 0 387.487 4.708 50 30 GJEARN CCn1c2ccccc2c2cc(/C=N/N3CCN(Cc4ccccc4)CC3)ccc21 ZINC000019850230 523274910 /nfs/dbraw/zinc/27/49/10/523274910.db2.gz MIIJLCOLERMIJI-ZXVVBBHZSA-N 0 0 396.538 4.966 50 30 GJEARN COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)c(C)c2OC)c(OC)c1C ZINC000002549245 523382494 /nfs/dbraw/zinc/38/24/94/523382494.db2.gz DDMMLUDEDFPOJA-MKICQXMISA-N 0 0 382.456 4.634 50 30 GJEARN COc1ccc(C(=O)C(=CNc2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1 ZINC000100862307 523536923 /nfs/dbraw/zinc/53/69/23/523536923.db2.gz CLRVXUQSKXEIMJ-GDNBJRDFSA-N 0 0 383.753 4.659 50 30 GJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2cccs2)C3=O)cc1 ZINC000009183923 523588084 /nfs/dbraw/zinc/58/80/84/523588084.db2.gz YQPRSGKQGSEJFA-MTJSOVHGSA-N 0 0 392.432 4.635 50 30 GJEARN CN(/N=C\c1ccccc1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000004977378 523771554 /nfs/dbraw/zinc/77/15/54/523771554.db2.gz RDLGCEMAXRKZSE-UQQQWYQISA-N 0 0 380.451 4.987 50 30 GJEARN CN(/N=C\c1ccc(O)cc1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000019536077 523771747 /nfs/dbraw/zinc/77/17/47/523771747.db2.gz UNVYPRQZSMDVIN-XYGWBWBKSA-N 0 0 396.450 4.692 50 30 GJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COc1cccc(Br)c1 ZINC000018120345 524034463 /nfs/dbraw/zinc/03/44/63/524034463.db2.gz KIQGDLODDXSHEW-UNOMPAQXSA-N 0 0 386.289 4.709 50 30 GJEARN CCc1cccc(CC)c1NC(=O)CN1C[C@@H](C)S/C1=N\C1CCCCC1 ZINC000101869076 524067958 /nfs/dbraw/zinc/06/79/58/524067958.db2.gz DCFKXXAVYVHYGX-KJXVGZKYSA-N 0 0 387.593 4.876 50 30 GJEARN Cc1cccc(C(=O)Oc2ccccc2C=NNc2ccc([N+](=O)[O-])cc2)c1 ZINC000004387236 524226754 /nfs/dbraw/zinc/22/67/54/524226754.db2.gz XEYJRYQYDOLNPU-HYARGMPZSA-N 0 0 375.384 4.568 50 30 GJEARN O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc2c(c1)OCCO2 ZINC000006945099 534772871 /nfs/dbraw/zinc/77/28/71/534772871.db2.gz JHBSNGLMFUGQJX-FNORWQNLSA-N 0 0 377.352 4.522 50 30 GJEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C)cc1)C2=O ZINC000002107129 524362139 /nfs/dbraw/zinc/36/21/39/524362139.db2.gz GZTUXFPHBFDJAJ-XKZIYDEJSA-N 0 0 386.403 4.839 50 30 biogenic GJEARN COc1ccc(N2C3=C(C(=O)C[C@H]2c2ccccc2)C(=O)CC(C)(C)C3)cc1 ZINC000000720049 524401346 /nfs/dbraw/zinc/40/13/46/524401346.db2.gz MGGXXRBLJQWKKN-IBGZPJMESA-N 0 0 375.468 4.859 50 30 GJEARN Cc1ccc(Cn2cccc2/C=N/NC(=S)Nc2c(C)cccc2C)cc1 ZINC000003048644 524772195 /nfs/dbraw/zinc/77/21/95/524772195.db2.gz LJVDIUSQMUHABH-OEAKJJBVSA-N 0 0 376.529 4.782 50 30 GJEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(C)c1 ZINC000009374768 524804756 /nfs/dbraw/zinc/80/47/56/524804756.db2.gz XGYUZOJFTRLYJJ-QFIPXVFZSA-N 0 0 399.446 4.787 50 30 GJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3CC(C)C)cc1OC ZINC000020746026 525235333 /nfs/dbraw/zinc/23/53/33/525235333.db2.gz GQAUYQQKRWNSTM-HOTGVXAUSA-N 0 0 396.487 4.956 50 30 GJEARN C[C@@H](NC(=O)c1ccccc1SCC#N)c1ccc(OC(F)(F)F)cc1 ZINC000036394676 525353920 /nfs/dbraw/zinc/35/39/20/525353920.db2.gz OPGNYMRAKIIWGC-GFCCVEGCSA-N 0 0 380.391 4.692 50 30 GJEARN Cc1c(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C ZINC000118934159 525519502 /nfs/dbraw/zinc/51/95/02/525519502.db2.gz FEOGWSYHLNRMLI-CWESCGKJSA-N 0 0 396.575 4.695 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1[C@@H]3C/C(=C\c4cnn(C)c4C)C(=O)[C@]3(C)CC[C@H]21 ZINC000017079763 525533893 /nfs/dbraw/zinc/53/38/93/525533893.db2.gz FNMQPGMXOHYDGL-ZSRRLWSPSA-N 0 0 390.527 4.856 50 30 GJEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(C)C1=O)S2 ZINC000013475586 525547476 /nfs/dbraw/zinc/54/74/76/525547476.db2.gz QSOQKTRIUQGFID-KAXIZBKFSA-N 0 0 397.525 4.608 50 30 GJEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000018054056 525789479 /nfs/dbraw/zinc/78/94/79/525789479.db2.gz FIFYUSWNUKNFDD-OAQYLSRUSA-N 0 0 387.410 4.917 50 30 GJEARN Cc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](C)C3)cc1 ZINC000096300003 525867992 /nfs/dbraw/zinc/86/79/92/525867992.db2.gz WVZRUPRSBMGBIT-YWZLYKJASA-N 0 0 385.467 4.697 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102929944 525945238 /nfs/dbraw/zinc/94/52/38/525945238.db2.gz BADJOIMZAFTGHM-JBCNATCCSA-N 0 0 387.435 4.518 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2)cc1 ZINC000102576442 525945933 /nfs/dbraw/zinc/94/59/33/525945933.db2.gz GRXGZYPVYYCIHD-MRJHHRETSA-N 0 0 387.410 4.760 50 30 GJEARN CSc1nnc(C)n1/N=C/c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000036611422 526227078 /nfs/dbraw/zinc/22/70/78/526227078.db2.gz HRPGSGRLZRKFTB-UFWORHAWSA-N 0 0 397.287 4.669 50 30 GJEARN S=C1N=NC(c2ccccc2)N1N=Cc1cccc(OCc2ccccc2)c1 ZINC000252429372 526390022 /nfs/dbraw/zinc/39/00/22/526390022.db2.gz IGLBTJHGLOHLBO-UHFFFAOYSA-N 0 0 386.480 4.695 50 30 GJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCCC)c(C)c2)[C@@H]1c1ccccc1 ZINC000016737265 526403240 /nfs/dbraw/zinc/40/32/40/526403240.db2.gz MWZHOPVKWRLLNZ-NRFANRHFSA-N 0 0 391.467 4.548 50 30 GJEARN O=C(CCc1ccccc1)O/N=C1/c2ccccc2-c2nc3ccccc3nc21 ZINC000001024541 526611318 /nfs/dbraw/zinc/61/13/18/526611318.db2.gz LWWMYRMNGPEEGD-VYIQYICTSA-N 0 0 379.419 4.539 50 30 GJEARN Cc1nc(-c2cccs2)sc1NC(=O)ONC(=N)c1ccc(Cl)cc1 ZINC000004394456 526617710 /nfs/dbraw/zinc/61/77/10/526617710.db2.gz REJZCTIPGCZUON-UHFFFAOYSA-N 0 0 392.893 4.702 50 30 GJEARN Cc1noc2c1[C@@H](c1cccc(C)c1)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2 ZINC000033321165 526675424 /nfs/dbraw/zinc/67/54/24/526675424.db2.gz OBMMAOGJLARMDR-OPAMFIHVSA-N 0 0 386.451 4.955 50 30 GJEARN N#Cc1s/c(=N\C(=N\c2ccccc2)c2ccccc2)n(-c2ccccc2)c1N ZINC000103653703 526800672 /nfs/dbraw/zinc/80/06/72/526800672.db2.gz NZSHYUJYQGYHFH-FLPXOHCLSA-N 0 0 395.491 4.672 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1)c1ccccc1 ZINC000100439789 526956961 /nfs/dbraw/zinc/95/69/61/526956961.db2.gz VHQZNAAKDNUXSH-NHFXJNLRSA-N 0 0 389.838 4.966 50 30 GJEARN Clc1cccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c1Cl ZINC000019419390 526974318 /nfs/dbraw/zinc/97/43/18/526974318.db2.gz LRXTUODYFGSZOW-WSDLNYQXSA-N 0 0 382.722 4.799 50 30 GJEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000013476987 527043660 /nfs/dbraw/zinc/04/36/60/527043660.db2.gz LSHODPFAMAGXGU-LDADJPATSA-N 0 0 391.408 4.746 50 30 GJEARN O=C1c2ccccc2SC1=CNc1ccc(I)cc1 ZINC000100419166 527135663 /nfs/dbraw/zinc/13/56/63/527135663.db2.gz VYXWZLDFROAAPJ-ZROIWOOFSA-N 0 0 379.222 4.533 50 30 GJEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(OC(C)C)cc2)CC(=O)O3)C1=O ZINC000217685959 527389345 /nfs/dbraw/zinc/38/93/45/527389345.db2.gz URMCPNLZPMPMEP-KRWDZBQOSA-N 0 0 378.424 4.784 50 30 biogenic GJEARN OC(C#CCN1CCCC[C@@H]1c1cccnc1)(c1ccccc1)c1ccccc1 ZINC000055236242 527504411 /nfs/dbraw/zinc/50/44/11/527504411.db2.gz VFORLDQRPVZGNE-RUZDIDTESA-N 0 0 382.507 4.548 50 30 biogenic GJEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(OC(=O)c2cccs2)cc1 ZINC000004118241 527621308 /nfs/dbraw/zinc/62/13/08/527621308.db2.gz HFQVABSZDNCZPN-YCRREMRBSA-N 0 0 378.405 4.592 50 30 GJEARN O=C(C=Cc1ccccc1)Oc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000004416762 527633809 /nfs/dbraw/zinc/63/38/09/527633809.db2.gz WTQONOJPUHWRTK-GLAYHYRKSA-N 0 0 387.395 4.660 50 30 GJEARN O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc(O)cc1 ZINC000007718032 527646767 /nfs/dbraw/zinc/64/67/67/527646767.db2.gz XMFWYCCTKNDRFS-JLHYYAGUSA-N 0 0 381.435 4.595 50 30 GJEARN CCOC(=O)c1sc(-c2ncc(C(F)(F)F)cc2F)nc1C(F)(F)F ZINC000261494870 528393775 /nfs/dbraw/zinc/39/37/75/528393775.db2.gz OGQYOWKJJMDAQW-UHFFFAOYSA-N 0 0 388.264 4.559 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccsc1 ZINC000001131491 528618226 /nfs/dbraw/zinc/61/82/26/528618226.db2.gz BOVYDHGEOMIYOX-DYESRHJHSA-N 0 0 393.508 4.673 50 30 GJEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C)c2C)cc1 ZINC000046126284 570209925 /nfs/dbraw/zinc/20/99/25/570209925.db2.gz VLENERODPKMQFM-UHFFFAOYSA-N 0 0 386.499 4.659 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046126304 570209965 /nfs/dbraw/zinc/20/99/65/570209965.db2.gz VECSETUOXDZUQQ-UHFFFAOYSA-N 0 0 396.853 4.581 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000000628816 570211811 /nfs/dbraw/zinc/21/18/11/570211811.db2.gz FBWHXZKYRMUSBU-KRWDZBQOSA-N 0 0 394.298 4.770 50 30 GJEARN Cc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1C ZINC000046132835 570213032 /nfs/dbraw/zinc/21/30/32/570213032.db2.gz OYTPGBSCVGCWDE-IBGZPJMESA-N 0 0 399.922 4.642 50 30 GJEARN COC(=O)c1c(/N=C/c2cc(Br)ccc2O)sc2c1CCCC2 ZINC000000671852 570215679 /nfs/dbraw/zinc/21/56/79/570215679.db2.gz YNRAOSRCZAIVIT-DJKKODMXSA-N 0 0 394.290 4.632 50 30 GJEARN O=C(CON=C1c2ccccc2-c2ccccc21)NC12CC3CC(CC(C3)C1)C2 ZINC000006052127 570229196 /nfs/dbraw/zinc/22/91/96/570229196.db2.gz XEWIEMSMSDMQPO-UHFFFAOYSA-N 0 0 386.495 4.521 50 30 aggregator GJEARN C=CCOc1cccc(-c2nn3c(nnc3-c3ccc4ccccc4n3)s2)c1 ZINC000013687448 570241747 /nfs/dbraw/zinc/24/17/47/570241747.db2.gz RNBRTMZOMVDCFE-UHFFFAOYSA-N 0 0 385.452 4.633 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc(CC)cc2)nnc1-c1cccc(OC)c1 ZINC000000716255 570250953 /nfs/dbraw/zinc/25/09/53/570250953.db2.gz NJGMYTUITHIAAL-UHFFFAOYSA-N 0 0 393.512 4.677 50 30 GJEARN CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@H](c1cccc2ccccc21)C(C#N)C#N ZINC000001187579 570256466 /nfs/dbraw/zinc/25/64/66/570256466.db2.gz ZZCZBMVHONJCBA-GOTSBHOMSA-N 0 0 399.425 4.570 50 30 GJEARN CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@H](c1ccc2ccccc2c1)C(C#N)C#N ZINC000001187586 570256593 /nfs/dbraw/zinc/25/65/93/570256593.db2.gz VEFMLNOKHUKMLJ-XZOQPEGZSA-N 0 0 399.425 4.570 50 30 GJEARN c1ccc(C[NH+]2CCC(N=Nc3ncnc4sc5c(c43)CCCC5)CC2)cc1 ZINC000001465844 570263860 /nfs/dbraw/zinc/26/38/60/570263860.db2.gz SOUNHOHTIGCMBN-UHFFFAOYSA-N 0 0 391.544 4.634 50 30 GJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1 ZINC000002055077 570272889 /nfs/dbraw/zinc/27/28/89/570272889.db2.gz MZTMLYPTVLKIBC-QFIPXVFZSA-N 0 0 381.516 4.950 50 30 GJEARN Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1-c1cccnc1 ZINC000012874157 570274352 /nfs/dbraw/zinc/27/43/52/570274352.db2.gz HWWWEAFATFAGNB-UHFFFAOYSA-N 0 0 383.480 4.708 50 30 GJEARN CCOc1ccc2nc(SCC(=O)Nc3cc(C)ccc3C)c(C#N)cc2c1 ZINC000000649518 570280700 /nfs/dbraw/zinc/28/07/00/570280700.db2.gz FHGKKFUJVUAUBL-UHFFFAOYSA-N 0 0 391.496 4.853 50 30 GJEARN CC(C)c1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c(O)c(C(C)C)c1 ZINC000014074868 570286090 /nfs/dbraw/zinc/28/60/90/570286090.db2.gz MMYMUPBACOBVJP-HNNXBMFYSA-N 0 0 394.471 4.695 50 30 GJEARN N#CCCN(C(=O)CSc1nc2ccc(Cl)cc2o1)c1ccccc1F ZINC000022207561 570307714 /nfs/dbraw/zinc/30/77/14/570307714.db2.gz VNSJOIDAFXKALV-UHFFFAOYSA-N 0 0 389.839 4.659 50 30 GJEARN C=CCSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(C(=O)OCC)cc1 ZINC000004883087 570355945 /nfs/dbraw/zinc/35/59/45/570355945.db2.gz MPFMRTPCBBQBBB-CYVLTUHYSA-N 0 0 392.480 4.526 50 30 GJEARN CCc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004066567 570356221 /nfs/dbraw/zinc/35/62/21/570356221.db2.gz DLUOUQLTHJETKH-NRFANRHFSA-N 0 0 381.516 4.805 50 30 GJEARN Cc1ccccc1C(=O)O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004085549 570357056 /nfs/dbraw/zinc/35/70/56/570357056.db2.gz KDGAEPGEQCZROO-QMWCZEAPSA-N 0 0 397.387 4.682 50 30 GJEARN Cc1c(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@@H](O)[C@@]5(C)CC[C@@H]43)CC2=O)cnn1C ZINC000118916359 570367332 /nfs/dbraw/zinc/36/73/32/570367332.db2.gz HGOFOKBAWUKDED-MLPWMPPWSA-N 0 0 396.575 4.695 50 30 GJEARN CC[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000004935724 570373956 /nfs/dbraw/zinc/37/39/56/570373956.db2.gz TZMLSDXOSJFJPP-RJGADWEDSA-N 0 0 389.883 4.723 50 30 GJEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cccc4ccccc43)C12 ZINC000004435972 570375141 /nfs/dbraw/zinc/37/51/41/570375141.db2.gz RYAXZGMQPYUCFF-OYHNWAKOSA-N 0 0 398.491 4.909 50 30 GJEARN COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1 ZINC000004482738 570377690 /nfs/dbraw/zinc/37/76/90/570377690.db2.gz ROULWRMXSWNHGI-PLRJNAJWSA-N 0 0 387.483 4.644 50 30 GJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1)Nc1ccccc1-2 ZINC000002878287 570390163 /nfs/dbraw/zinc/39/01/63/570390163.db2.gz PPRLGPKLZFVWLN-KRWDZBQOSA-N 0 0 382.876 4.973 50 30 GJEARN C=CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)cc1 ZINC000002906345 570390688 /nfs/dbraw/zinc/39/06/88/570390688.db2.gz QGRYJFHBHVLKQL-IBGZPJMESA-N 0 0 392.484 4.719 50 30 GJEARN CCN1C(=O)/C(=C\c2ccc(OC)cc2OC)S/C1=N\c1ccc(C)c(C)c1 ZINC000004664389 570390939 /nfs/dbraw/zinc/39/09/39/570390939.db2.gz HHSAIZMCDOLEOR-NNSJDREZSA-N 0 0 396.512 4.945 50 30 GJEARN C=CCOc1cccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)c1 ZINC000002844778 570392026 /nfs/dbraw/zinc/39/20/26/570392026.db2.gz GFDSOSQBDHMETP-IUXPMGMMSA-N 0 0 375.758 4.528 50 30 GJEARN CCSC1=N/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)C(=O)S1 ZINC000004755445 570403406 /nfs/dbraw/zinc/40/34/06/570403406.db2.gz QUMUZKONVPYUMJ-WJDWOHSUSA-N 0 0 385.510 4.998 50 30 GJEARN CCOc1ccc(N(CCC#N)C(=O)COc2c(Cl)cccc2Cl)cc1 ZINC000025683309 570417928 /nfs/dbraw/zinc/41/79/28/570417928.db2.gz PMGDALATHZVNCU-UHFFFAOYSA-N 0 0 393.270 4.718 50 30 GJEARN Cc1c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C ZINC000253524378 570444982 /nfs/dbraw/zinc/44/49/82/570444982.db2.gz WKIGFFFJAUQISK-AUIFCQRFSA-N 0 0 394.559 4.615 50 30 biogenic GJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000006562625 570478632 /nfs/dbraw/zinc/47/86/32/570478632.db2.gz PRLQPPZOLHFQRX-KRWDZBQOSA-N 0 0 388.250 4.758 50 30 GJEARN COc1cc(OC)c(C=NN=c2[nH]c3ccccc3s2)cc1Br ZINC000005176036 570493815 /nfs/dbraw/zinc/49/38/15/570493815.db2.gz AIZHPFJTUOFRQT-GIJQJNRQSA-N 0 0 392.278 4.522 50 30 GJEARN CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1 ZINC000006820241 570495865 /nfs/dbraw/zinc/49/58/65/570495865.db2.gz RAVZCITZOTWJBK-QAPCUYQASA-N 0 0 395.886 4.743 50 30 GJEARN O=C(O/N=C(\c1cccs1)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl ZINC000030836298 570497316 /nfs/dbraw/zinc/49/73/16/570497316.db2.gz LZUYAZTVIISGOE-JZJYNLBNSA-N 0 0 386.816 4.919 50 30 GJEARN COC(=O)c1ccc(/C=C2\S/C(=N\c3ccc4ccccc4c3)NC2=O)cc1 ZINC000005376901 570569614 /nfs/dbraw/zinc/56/96/14/570569614.db2.gz IESORLJNOBYNPJ-UNOMPAQXSA-N 0 0 388.448 4.518 50 30 GJEARN N#Cc1cccc(NC(=O)COc2ccc(-c3nc4ccccc4s3)cc2)c1 ZINC000005475919 570606786 /nfs/dbraw/zinc/60/67/86/570606786.db2.gz AKSOJNPXVXMUPT-UHFFFAOYSA-N 0 0 385.448 4.852 50 30 GJEARN COc1ccc(CC(=O)Nc2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc1 ZINC000013624195 570662416 /nfs/dbraw/zinc/66/24/16/570662416.db2.gz ZDBSNUADFPNEFW-UHFFFAOYSA-N 0 0 388.379 4.861 50 30 GJEARN CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc(Cl)c1O ZINC000012465529 570671880 /nfs/dbraw/zinc/67/18/80/570671880.db2.gz HNWKFGBQGSIYTL-XKOOYEHJSA-N 0 0 388.876 4.678 50 30 GJEARN O=C(/C=C/c1ccc(-c2ccccc2F)o1)c1cccc(N2CCOCC2)c1 ZINC000058006781 570706877 /nfs/dbraw/zinc/70/68/77/570706877.db2.gz SQNNFGVEGWODTJ-CSKARUKUSA-N 0 0 377.415 4.818 50 30 GJEARN N#CCCN(C(=O)CN1CCC[C@@H]1c1cccc(Cl)c1)c1ccccc1F ZINC000058014238 570707280 /nfs/dbraw/zinc/70/72/80/570707280.db2.gz INFWRHPPVHXGGL-LJQANCHMSA-N 0 0 385.870 4.563 50 30 GJEARN Brc1ccsc1C=NN=Cc1sccc1Br ZINC000252639559 570730604 /nfs/dbraw/zinc/73/06/04/570730604.db2.gz YLSSFIOWHAUBCK-UHFFFAOYSA-N 0 0 378.114 4.788 50 30 GJEARN N#Cc1cccc(CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)c1 ZINC000006994746 570732629 /nfs/dbraw/zinc/73/26/29/570732629.db2.gz JJODWWWOWAYPDJ-UHFFFAOYSA-N 0 0 395.919 4.685 50 30 GJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccccc1 ZINC000006997764 570733147 /nfs/dbraw/zinc/73/31/47/570733147.db2.gz PITHDJPVZFVMPU-UHFFFAOYSA-N 0 0 388.448 4.505 50 30 GJEARN CCOC(=O)c1c(-c2ccccc2)nc(SCC)c(C#N)c1-c1ccncc1 ZINC000000988663 570742976 /nfs/dbraw/zinc/74/29/76/570742976.db2.gz GFDFTYVEMYUBJL-UHFFFAOYSA-N 0 0 389.480 4.971 50 30 GJEARN CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253501629 570748092 /nfs/dbraw/zinc/74/80/92/570748092.db2.gz PSGAAPLEWMOORI-LOMUBQHCSA-N 0 0 386.532 4.655 50 30 in-vitro GJEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257358838 570786107 /nfs/dbraw/zinc/78/61/07/570786107.db2.gz WSQHRDKBZHNHHA-FFHAWZQRSA-N 0 0 386.532 4.799 50 30 GJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccccc3[N+](=O)[O-])sc2C1 ZINC000005902774 570802711 /nfs/dbraw/zinc/80/27/11/570802711.db2.gz XFNUFSYSUOGLAG-LBPRGKRZSA-N 0 0 383.473 4.931 50 30 GJEARN CCN(CC)c1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc1 ZINC000018196251 570808605 /nfs/dbraw/zinc/80/86/05/570808605.db2.gz HJDOVWQZUYNRHH-HSZRJFAPSA-N 0 0 390.483 4.826 50 30 GJEARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1ccccc1C#N ZINC000007242439 570818506 /nfs/dbraw/zinc/81/85/06/570818506.db2.gz AWPPWJHJBDEIRY-UHFFFAOYSA-N 0 0 377.469 4.505 50 30 GJEARN N#Cc1cccc(NC(=O)c2cccc(-c3nc(-c4ccc(F)cc4)no3)c2)c1 ZINC000033129633 570820004 /nfs/dbraw/zinc/82/00/04/570820004.db2.gz VEFVUTJOSVJQND-UHFFFAOYSA-N 0 0 384.370 4.667 50 30 GJEARN CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1sc2ccccc2c1C#N ZINC000239235358 570824509 /nfs/dbraw/zinc/82/45/09/570824509.db2.gz VVMRODRNXGKEBZ-NUEKZKHPSA-N 0 0 382.485 4.636 50 30 GJEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1C1CCCCCCCCCCC1 ZINC000012523897 570829919 /nfs/dbraw/zinc/82/99/19/570829919.db2.gz AZYBHQBSVNHCSY-UHFFFAOYSA-N 0 0 380.536 4.748 50 30 GJEARN CC1(C)CC(=O)C2C(=Nc3nc4ccccc4n3[C@H]2c2ccccc2[N+](=O)[O-])C1 ZINC000004684674 570830222 /nfs/dbraw/zinc/83/02/22/570830222.db2.gz GKQPXKCTEQZKMM-FQEVSTJZSA-N 0 0 388.427 4.603 50 30 GJEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1cccc2ccccc21 ZINC000012546320 570847474 /nfs/dbraw/zinc/84/74/74/570847474.db2.gz BDJLHZSWKAVDRN-UHFFFAOYSA-N 0 0 386.480 4.834 50 30 GJEARN O=[N+]([O-])c1cc(Nc2ccccc2)c(C=[NH+][N-]c2ccccc2)c([N+](=O)[O-])c1 ZINC000004543889 570855668 /nfs/dbraw/zinc/85/56/68/570855668.db2.gz RYFDSZUDQQZGHP-DEDYPNTBSA-N 0 0 377.360 4.693 50 30 GJEARN O=C(C=C1NC2(CCCCC2)Cc2ccccc21)C(O)=CC(=O)c1ccccc1 ZINC000102779558 570861737 /nfs/dbraw/zinc/86/17/37/570861737.db2.gz GRTQNZZQNTVPFU-XMGKXQPASA-N 0 0 387.479 4.770 50 30 GJEARN N#Cc1c(SCC(=O)Nc2ccccc2)nc2c(c1-c1ccco1)CCCC2 ZINC000013236054 570885949 /nfs/dbraw/zinc/88/59/49/570885949.db2.gz PIDBKAHEPQZJFQ-UHFFFAOYSA-N 0 0 389.480 4.823 50 30 GJEARN COc1ccc([C@H]2C=C3c4ccccc4C(=O)N3C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004024066 570901347 /nfs/dbraw/zinc/90/13/47/570901347.db2.gz ANTKUNSIYDXWDM-LJQANCHMSA-N 0 0 385.463 4.933 50 30 biogenic GJEARN Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C ZINC000105389217 570923115 /nfs/dbraw/zinc/92/31/15/570923115.db2.gz QSCIZHIRAXFDOO-FRYIBWMTSA-N 0 0 390.531 4.765 50 30 GJEARN CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O ZINC000252467523 570961515 /nfs/dbraw/zinc/96/15/15/570961515.db2.gz PROOCHLOKDKNMI-SNCNPINWSA-N 0 0 376.500 4.727 50 30 GJEARN N#Cc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c(F)c1 ZINC000001408544 570981479 /nfs/dbraw/zinc/98/14/79/570981479.db2.gz RKQKZJVUVUREKL-UHFFFAOYSA-N 0 0 392.777 4.806 50 30 GJEARN Cc1c(C(=O)Nc2ccccc2SCCC#N)cnn1-c1ccccc1C ZINC000108199688 570985584 /nfs/dbraw/zinc/98/55/84/570985584.db2.gz HAPJGKHRNYDYOR-UHFFFAOYSA-N 0 0 376.485 4.747 50 30 GJEARN O=C1c2ccc([O-])c(C[NH+]3CCCCC3)c2O/C1=C\c1c(F)cccc1Cl ZINC000002194694 570996320 /nfs/dbraw/zinc/99/63/20/570996320.db2.gz GYKVLUNMEYCBJS-ODLFYWEKSA-N 0 0 387.838 4.787 50 30 GJEARN CCc1ccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2ccncc2)cc1 ZINC000045940578 571001727 /nfs/dbraw/zinc/00/17/27/571001727.db2.gz SUHKCVMLFUXMBG-UHFFFAOYSA-N 0 0 386.499 4.659 50 30 GJEARN C=CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)c(OC)c1 ZINC000004275501 571041801 /nfs/dbraw/zinc/04/18/01/571041801.db2.gz XEFAQVBOAQFYDS-ZRDIBKRKSA-N 0 0 380.469 4.685 50 30 GJEARN C=CCNC(=S)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1Cl ZINC000004334944 571042463 /nfs/dbraw/zinc/04/24/63/571042463.db2.gz FFQHLNUGJVSCNY-XLIONFOSSA-N 0 0 381.932 4.724 50 30 GJEARN Cc1cccc(N/N=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)c1 ZINC000004175327 230832443 /nfs/dbraw/zinc/83/24/43/230832443.db2.gz LLNNFERDKRZJGJ-UQQQWYQISA-N 0 0 386.436 4.565 50 30 GJEARN Cc1[nH]nc2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000018197871 210217276 /nfs/dbraw/zinc/21/72/76/210217276.db2.gz XRPWLXJJNIIMPS-YJYMSZOUSA-N 0 0 379.847 4.923 50 30 GJEARN CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc1 ZINC000018197150 210216163 /nfs/dbraw/zinc/21/61/63/210216163.db2.gz NCYABSFJOOVHIP-QFIPXVFZSA-N 0 0 379.456 4.667 50 30 GJEARN N=C1N(/N=C/c2ccccc2)/C(=N/c2ccccc2)C(=S)N1c1ccccc1 ZINC000015985817 210181150 /nfs/dbraw/zinc/18/11/50/210181150.db2.gz QFBPZYKOVCWBFE-KUUIOYTKSA-N 0 0 383.480 4.835 50 30 GJEARN N#Cc1c(N)nc2c(-c3ccc(Cl)cc3)cnn2c1-c1ccc(Cl)cc1 ZINC000015085307 210153088 /nfs/dbraw/zinc/15/30/88/210153088.db2.gz IGSIQMRAUWRJKX-UHFFFAOYSA-N 0 0 380.238 4.824 50 30 GJEARN N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)NCc1ccccc1 ZINC000012250953 209927347 /nfs/dbraw/zinc/92/73/47/209927347.db2.gz XWLDVEQGPRRUCU-UHFFFAOYSA-N 0 0 393.899 4.682 50 30 GJEARN N#C[C@@]1(c2nc3ccccc3s2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]21 ZINC000008718041 209794136 /nfs/dbraw/zinc/79/41/36/209794136.db2.gz WDKULCAFDLBKAR-CTNGQTDRSA-N 0 0 390.468 4.581 50 30 GJEARN Cc1ccc2cc(C)c(=NN=C3C(=O)Nc4c3cc(Cl)cc4Cl)[nH]c2c1 ZINC000006755661 209679465 /nfs/dbraw/zinc/67/94/65/209679465.db2.gz UOTGPWXAUZLUDU-UHFFFAOYSA-N 0 0 385.254 4.927 50 30 GJEARN S=C1N=NC(COc2ccccc2)N1N=Cc1ccc(-c2ccccc2)cc1 ZINC000006230914 209638608 /nfs/dbraw/zinc/63/86/08/209638608.db2.gz NJDHKWHMQVJAJH-HZHRSRAPSA-N 0 0 386.480 4.695 50 30 GJEARN CCc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000005967842 209624380 /nfs/dbraw/zinc/62/43/80/209624380.db2.gz DTQRNIAVHDQBTH-HXUWFJFHSA-N 0 0 385.467 4.705 50 30 GJEARN Cc1[nH]c2ccc(Cl)cc2c1CCNC(=S)Nc1ccc([N+](=O)[O-])cc1 ZINC000004905199 209542565 /nfs/dbraw/zinc/54/25/65/209542565.db2.gz JBEGSNVNHHBYBK-UHFFFAOYSA-N 0 0 388.880 4.978 50 30 GJEARN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C/c1ccncc1 ZINC000004531785 209494616 /nfs/dbraw/zinc/49/46/16/209494616.db2.gz ZCLCXNPVLVUMFN-CIAFOILYSA-N 0 0 377.360 4.701 50 30 GJEARN CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(F)F ZINC000002793698 209385371 /nfs/dbraw/zinc/38/53/71/209385371.db2.gz GRDWQJXEEGRBIV-UHFFFAOYSA-N 0 0 392.427 4.751 50 30 GJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC)cc2)C1=O ZINC000002909352 209397144 /nfs/dbraw/zinc/39/71/44/209397144.db2.gz RGIUIYSKEKOGEY-JXAWBTAJSA-N 0 0 395.480 4.629 50 30 GJEARN CCCCCCCCN1C(=O)/C(=C2\c3ccccc3N(C)C2=O)SC1=S ZINC000001810802 209339370 /nfs/dbraw/zinc/33/93/70/209339370.db2.gz WDAMIDGWRHKFEZ-MSUUIHNZSA-N 0 0 388.558 4.595 50 30 GJEARN COc1ccc(SCCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000010219581 209322863 /nfs/dbraw/zinc/32/28/63/209322863.db2.gz GTACTNMBFCPBPK-ZDUSSCGKSA-N 0 0 386.542 4.874 50 30 GJEARN N#Cc1c2c(sc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1)CCCC2 ZINC000001100153 209299712 /nfs/dbraw/zinc/29/97/12/209299712.db2.gz FNMZRZRQDGIDTN-DJKKODMXSA-N 0 0 390.262 4.920 50 30 GJEARN Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1ccccn1 ZINC000001042700 209292357 /nfs/dbraw/zinc/29/23/57/209292357.db2.gz IVKRZRMQUXKMOP-ZVBGSRNCSA-N 0 0 391.214 4.934 50 30 GJEARN CCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)S/C1=N\c1ccccc1 ZINC000001014076 209289402 /nfs/dbraw/zinc/28/94/02/209289402.db2.gz GDISADVQWLQKPL-IECUCWQJSA-N 0 0 382.485 4.718 50 30 GJEARN COC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000000957731 209283238 /nfs/dbraw/zinc/28/32/38/209283238.db2.gz QIGLABMQARSBBQ-UHFFFAOYSA-N 0 0 390.464 4.561 50 30 GJEARN Cc1ccc(OCc2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc1 ZINC000000934556 209281097 /nfs/dbraw/zinc/28/10/97/209281097.db2.gz 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C=CCOc1ccc2c(c1)oc(C(=O)NC(=O)NC(C)C)c2-c1ccccc1 ZINC000014092690 203776417 /nfs/dbraw/zinc/77/64/17/203776417.db2.gz KCRQAMUKPCXGEA-UHFFFAOYSA-N 0 0 378.428 4.512 50 30 GJEARN CCN(CC)C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000001087454 203882135 /nfs/dbraw/zinc/88/21/35/203882135.db2.gz NZKOOBXCIIKYDJ-UHFFFAOYSA-N 0 0 399.463 4.661 50 30 GJEARN O=C(Oc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000004387237 204043390 /nfs/dbraw/zinc/04/33/90/204043390.db2.gz LBJQVJZPOBGIRD-LPYMAVHISA-N 0 0 395.802 4.913 50 30 GJEARN COc1ccc(C(=O)Nc2cccc(/C=C3\COc4ccccc4C3=O)c2)cc1 ZINC000003400688 204003833 /nfs/dbraw/zinc/00/38/33/204003833.db2.gz JJSUSZHHCKDVBR-QGOAFFKASA-N 0 0 385.419 4.606 50 30 GJEARN Cc1c2ccc3ccccc3c2oc1C(=O)OCC(=O)Nc1sccc1C#N ZINC000003433412 204006863 /nfs/dbraw/zinc/00/68/63/204006863.db2.gz OWXNLXPGNGBORL-UHFFFAOYSA-N 0 0 390.420 4.623 50 30 GJEARN CC(=O)[C@@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C ZINC000004027541 204023390 /nfs/dbraw/zinc/02/33/90/204023390.db2.gz ZNSPUNVBZGKQFL-RQVOCDTASA-N 0 0 386.576 4.897 50 30 biogenic GJEARN CCOc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCO2 ZINC000004740384 204071716 /nfs/dbraw/zinc/07/17/16/204071716.db2.gz HAQSRHRRMBZWJL-SXCYCHHDSA-N 0 0 392.455 4.567 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(F)cc2)C[C@H]1c1ccccc1OCC ZINC000004918590 204091057 /nfs/dbraw/zinc/09/10/57/204091057.db2.gz VQKRHHLOQQMXAL-SIKLNZKXSA-N 0 0 382.431 4.544 50 30 GJEARN CN(C)c1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc1 ZINC000004413752 204044880 /nfs/dbraw/zinc/04/48/80/204044880.db2.gz MSTNDOSNWIVCBJ-QFIPXVFZSA-N 0 0 390.483 4.682 50 30 GJEARN CC(C)(C)c1ccc(/C=C2/N=C(SCC#N)N(c3ccccc3)C2=O)cc1 ZINC000004649082 204059010 /nfs/dbraw/zinc/05/90/10/204059010.db2.gz GCTVGGUPBHWOQK-XDJHFCHBSA-N 0 0 375.497 4.985 50 30 GJEARN CCc1ccc(C(=O)C=CNc2ccc(I)cc2)cc1 ZINC000004663624 204060956 /nfs/dbraw/zinc/06/09/56/204060956.db2.gz IZRRHPMCEGFKPG-VAWYXSNFSA-N 0 0 377.225 4.662 50 30 GJEARN CCc1cccc(C)c1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(O)cc21 ZINC000004669199 204062035 /nfs/dbraw/zinc/06/20/35/204062035.db2.gz NWSFXRXEXBENLF-HAVVHWLPSA-N 0 0 383.517 4.515 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@H]2c1ccco1 ZINC000005100858 204111577 /nfs/dbraw/zinc/11/15/77/204111577.db2.gz DNFGPDHQUBMWGK-NRFANRHFSA-N 0 0 376.456 4.833 50 30 GJEARN CC(C)(C)c1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1 ZINC000005271743 204123540 /nfs/dbraw/zinc/12/35/40/204123540.db2.gz NZXAKVMEFIXKLO-UHFFFAOYSA-N 0 0 386.499 4.837 50 30 GJEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004986357 204099554 /nfs/dbraw/zinc/09/95/54/204099554.db2.gz YVRGULPZHFIEPN-UHFFFAOYSA-N 0 0 375.409 4.870 50 30 GJEARN Cc1ccc([C@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CCC3)cc1 ZINC000005900200 204157471 /nfs/dbraw/zinc/15/74/71/204157471.db2.gz LEBDOVIYRRYSPU-HXUWFJFHSA-N 0 0 388.496 4.724 50 30 GJEARN Cc1ccc(C)c([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccnc4)nn32)c1 ZINC000005937189 204158159 /nfs/dbraw/zinc/15/81/59/204158159.db2.gz QPPVYAFGBJHWSC-OAQYLSRUSA-N 0 0 399.498 4.615 50 30 GJEARN Cc1ccc(-n2c(S[C@@H](C)C#N)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000006056917 204162904 /nfs/dbraw/zinc/16/29/04/204162904.db2.gz FZZABIKTAMQBNI-ZDUSSCGKSA-N 0 0 381.526 4.639 50 30 GJEARN CCc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(C(C)C)cc3)NC2=O)cc1 ZINC000006168758 204168217 /nfs/dbraw/zinc/16/82/17/204168217.db2.gz ZOBVTAAHDWVZDL-RXULLKCLSA-N 0 0 379.529 4.537 50 30 GJEARN N#Cc1ccc(-c2ccc(OCC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000005407070 204130361 /nfs/dbraw/zinc/13/03/61/204130361.db2.gz XLAYPFNBCPDWLS-UHFFFAOYSA-N 0 0 386.495 4.689 50 30 GJEARN c1sc2ncnc(N=NCc3ccc4nccnc4c3)c2c1-c1ccccc1 ZINC000005529090 204138069 /nfs/dbraw/zinc/13/80/69/204138069.db2.gz FQEOPXHLZNQGDN-KBKYJPHKSA-N 0 0 382.452 4.748 50 30 GJEARN N#Cc1ccccc1CSc1nnc(-c2ccncc2)n1Cc1ccccc1 ZINC000006839762 204215271 /nfs/dbraw/zinc/21/52/71/204215271.db2.gz OUNVGAKCYDADIF-UHFFFAOYSA-N 0 0 383.480 4.552 50 30 GJEARN C[C@@H](SCc1ccc(C#N)cc1)c1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3 ZINC000007717669 204247171 /nfs/dbraw/zinc/24/71/71/204247171.db2.gz IMKRZZGPECDNIB-CHWSQXEVSA-N 0 0 395.553 4.975 50 30 GJEARN N#Cc1ccccc1OCC(=O)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 ZINC000011399849 204345023 /nfs/dbraw/zinc/34/50/23/204345023.db2.gz FQOYMDRIMLFMSE-UHFFFAOYSA-N 0 0 390.483 4.528 50 30 GJEARN C=CCc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)cc(OC)c1O ZINC000001159560 209169720 /nfs/dbraw/zinc/16/97/20/209169720.db2.gz DEPOIGZNVNPBTF-PDGQHHTCSA-N 0 0 397.521 4.844 50 30 GJEARN C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C)CC3 ZINC000002230353 209169753 /nfs/dbraw/zinc/16/97/53/209169753.db2.gz XGAMRENCXMOEDW-CQSZACIVSA-N 0 0 382.554 4.909 50 30 GJEARN C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O ZINC000001146651 209169218 /nfs/dbraw/zinc/16/92/18/209169218.db2.gz FRBZLKUNUFYKND-DHDCSXOGSA-N 0 0 378.236 4.923 50 30 GJEARN C=CCn1c(SCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000731756 209166464 /nfs/dbraw/zinc/16/64/64/209166464.db2.gz WUMWAZDIQQHIFR-UHFFFAOYSA-N 0 0 398.553 4.824 50 30 GJEARN N#Cc1c(N)nc2c(c1N)[C@H](c1ccc(F)cc1)c1ccc3ccccc3c1O2 ZINC000036559234 205017561 /nfs/dbraw/zinc/01/75/61/205017561.db2.gz CPLPBVTYXYWOGE-GOSISDBHSA-N 0 0 382.398 4.696 50 30 GJEARN CN(C)c1ccc(-c2nc3cc(/N=C/c4ccc([N+](=O)[O-])o4)ccc3n2C)cc1 ZINC000004543043 209137747 /nfs/dbraw/zinc/13/77/47/209137747.db2.gz ISHRSDXZPPCWKU-LPYMAVHISA-N 0 0 389.415 4.558 50 30 GJEARN CC(C)C[C@H](C)N(c1ccc2[nH]ccc2c1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000058202571 205168410 /nfs/dbraw/zinc/16/84/10/205168410.db2.gz RDJVHYIBXMAKBF-INIZCTEOSA-N 0 0 381.501 4.669 50 30 GJEARN N#Cc1ccc(-c2c(-c3ccccc3)ncn2Cc2cn3ccsc3n2)cc1 ZINC000065467710 205234571 /nfs/dbraw/zinc/23/45/71/205234571.db2.gz VPWAADUMULDSLV-UHFFFAOYSA-N 0 0 381.464 4.846 50 30 GJEARN N#Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2cccs2)c1 ZINC000067259508 205244323 /nfs/dbraw/zinc/24/43/23/205244323.db2.gz IGZXFIONQIRMQT-UHFFFAOYSA-N 0 0 389.505 4.670 50 30 GJEARN COC(=O)c1sc(NC(=O)/C=C\c2ccc(C(C)(C)C)cc2)c(C#N)c1C ZINC000033334488 206098299 /nfs/dbraw/zinc/09/82/99/206098299.db2.gz DSBZFQWJWBKSCM-FLIBITNWSA-N 0 0 382.485 4.664 50 30 GJEARN Cc1cccc(-c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C(C)C)c1 ZINC000009614995 211631506 /nfs/dbraw/zinc/63/15/06/211631506.db2.gz DLJFIAXPTQLMOB-UHFFFAOYSA-N 0 0 376.485 4.681 50 30 GJEARN N#Cc1c(NC(=O)c2cccc(Br)c2)sc2c1CCCCC2 ZINC000002745169 211613413 /nfs/dbraw/zinc/61/34/13/211613413.db2.gz SWNDWTMZPDIPOR-UHFFFAOYSA-N 0 0 375.291 4.903 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1 ZINC000001764865 211511670 /nfs/dbraw/zinc/51/16/70/211511670.db2.gz QOZARJBHPKYIKD-AQTBWJFISA-N 0 0 383.494 4.666 50 30 GJEARN O=C(Nc1cc(C(F)(F)F)ccc1F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100943793 211394322 /nfs/dbraw/zinc/39/43/22/211394322.db2.gz QMPASGKDAFYPAE-UHFFFAOYSA-N 0 0 375.137 4.616 50 30 GJEARN O=C(/C=C1/SC(=S)N(c2ccccc2)C1=O)c1c[nH]c2ccc(Cl)cc21 ZINC000077024416 211127233 /nfs/dbraw/zinc/12/72/33/211127233.db2.gz BEFYRWCVTVHILD-RQZCQDPDSA-N 0 0 398.896 4.953 50 30 GJEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)o2)c1 ZINC000033027050 210617189 /nfs/dbraw/zinc/61/71/89/210617189.db2.gz URXGAUDNPJGBOR-MRXNPFEDSA-N 0 0 393.443 4.593 50 30 GJEARN COc1ccc(OCc2ccc(-c3c(C#N)c(N)nc4c3CCCCC4)o2)cc1 ZINC000020601967 210350604 /nfs/dbraw/zinc/35/06/04/210350604.db2.gz KINFLNQLBDPJLL-UHFFFAOYSA-N 0 0 389.455 4.652 50 30 GJEARN N#Cc1ccccc1Sc1ccccc1C(=O)N[C@H]1CCOc2ccccc21 ZINC000012798878 221233967 /nfs/dbraw/zinc/23/39/67/221233967.db2.gz STHDXYFEFGNBAH-IBGZPJMESA-N 0 0 386.476 4.963 50 30 GJEARN COc1ccc(/N=C2/S/C(=C\c3ccc(O)cc3)C(=O)N2CC(C)C)cc1 ZINC000100260245 533250925 /nfs/dbraw/zinc/25/09/25/533250925.db2.gz LQRZDIZQUAYDMW-NXCZOFCGSA-N 0 0 382.485 4.661 50 30 GJEARN C(=N/N=c1/scc(-c2ccccc2)n1-c1ccccc1)\c1ccc2c(c1)OCO2 ZINC000033337682 518376328 /nfs/dbraw/zinc/37/63/28/518376328.db2.gz OVXWHHCZPOKJFE-ULSSEVJHSA-N 0 0 399.475 4.869 50 30 GJEARN CC(C)(C)C(=O)ONC(=N)c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000004392523 518593396 /nfs/dbraw/zinc/59/33/96/518593396.db2.gz FGWIZLLYQMLBQJ-UHFFFAOYSA-N 0 0 395.286 4.782 50 30 GJEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(N3CCOCC3)cc2)c1 ZINC000001058224 518647064 /nfs/dbraw/zinc/64/70/64/518647064.db2.gz WZSHFHXLYMRILA-UHFFFAOYSA-N 0 0 379.504 4.613 50 30 GJEARN C=CCCC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1Cl ZINC000022652159 518693965 /nfs/dbraw/zinc/69/39/65/518693965.db2.gz AWYZCWJGMLRFOJ-JOCHJYFZSA-N 0 0 385.891 4.798 50 30 GJEARN C=CCN(C(=O)c1nc(-c2ccccc2)n(-c2cccc(C)c2)n1)C1CCCC1 ZINC000034910954 518740031 /nfs/dbraw/zinc/74/00/31/518740031.db2.gz IOALVSCPSYIPQR-UHFFFAOYSA-N 0 0 386.499 4.814 50 30 GJEARN C=CCN(CC=C)C(=O)c1csc(NC(=O)c2ccc(Cl)c(Cl)c2)n1 ZINC000040355493 518768936 /nfs/dbraw/zinc/76/89/36/518768936.db2.gz FPUORGKEJNZFTL-UHFFFAOYSA-N 0 0 396.299 4.516 50 30 GJEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1cccc(OC)c1 ZINC000005452139 518797592 /nfs/dbraw/zinc/79/75/92/518797592.db2.gz RRIWGNRKUIDQCV-UHFFFAOYSA-N 0 0 398.850 4.619 50 30 GJEARN C=CCNC(=O)c1cc2sc(Br)cc2n1Cc1cccc(C)c1 ZINC000037542622 518933544 /nfs/dbraw/zinc/93/35/44/518933544.db2.gz HSHRXCYZMYARLW-UHFFFAOYSA-N 0 0 389.318 4.738 50 30 GJEARN C=CCNC(=O)c1csc(-c2ccccc2OCc2ccc(F)cc2F)n1 ZINC000034714205 518946755 /nfs/dbraw/zinc/94/67/55/518946755.db2.gz RVSBLKIPQYUIIW-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3ccc(F)cc3F)cc2)n1 ZINC000034711925 518947258 /nfs/dbraw/zinc/94/72/58/518947258.db2.gz BAEJSEAJXJXUGT-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2cccc(Cl)c2C)cc1 ZINC000065331352 519045047 /nfs/dbraw/zinc/04/50/47/519045047.db2.gz KOCXBHRVXOOSER-KRWDZBQOSA-N 0 0 393.874 4.873 50 30 GJEARN C=CCOc1cccc2c1cc(C(=O)N1CCCC1)n2Cc1c(F)cccc1F ZINC000035927853 519062141 /nfs/dbraw/zinc/06/21/41/519062141.db2.gz MRODMRICEYJEEI-UHFFFAOYSA-N 0 0 396.437 4.769 50 30 GJEARN C=CCOc1cccc2c1cc(C(=O)N[C@@H](C)CC)n2Cc1cccc(F)c1 ZINC000035912900 519063582 /nfs/dbraw/zinc/06/35/82/519063582.db2.gz DJIBETTZCDJYMD-INIZCTEOSA-N 0 0 380.463 4.922 50 30 GJEARN C=CCn1c(CN(C)C[C@@H]2CC=CCC2)nnc1SCc1cccc(F)c1 ZINC000014977304 519178250 /nfs/dbraw/zinc/17/82/50/519178250.db2.gz FAJQZQIWRUAINE-QGZVFWFLSA-N 0 0 386.540 4.684 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1ccccc1C ZINC000002204079 519216040 /nfs/dbraw/zinc/21/60/40/519216040.db2.gz KCZPSEBFOWCRFS-UHFFFAOYSA-N 0 0 392.528 4.733 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1csc(C)c1C ZINC000014050533 519223089 /nfs/dbraw/zinc/22/30/89/519223089.db2.gz HUKAHMCLRCQLMN-UHFFFAOYSA-N 0 0 398.557 4.849 50 30 GJEARN C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cnccn1 ZINC000002337267 519239936 /nfs/dbraw/zinc/23/99/36/519239936.db2.gz DGSMWGJATFOXQM-UHFFFAOYSA-N 0 0 378.288 4.520 50 30 GJEARN C=CCn1c(S[C@H](C)C(=O)c2ccccc2)nc2cc(Cl)ccc2c1=O ZINC000006552625 519258086 /nfs/dbraw/zinc/25/80/86/519258086.db2.gz DNRRVHMXSPQVJG-CYBMUJFWSA-N 0 0 384.888 4.599 50 30 GJEARN C=CCn1c2ccccc2nc1-c1c(-c2ccccc2)ncn1CCc1c[nH]cn1 ZINC000067739964 519267518 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GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1cccc(Cl)c1 ZINC000033730337 521276916 /nfs/dbraw/zinc/27/69/16/521276916.db2.gz XXSKPTLOVGFCKT-PZJWPPBQSA-N 0 0 384.859 4.668 50 30 GJEARN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc([N+](=O)[O-])c3)c2C)cc1 ZINC000000843461 521461221 /nfs/dbraw/zinc/46/12/21/521461221.db2.gz PJXCGFBQGJQMBR-OEAKJJBVSA-N 0 0 391.427 4.930 50 30 GJEARN CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466960 521511432 /nfs/dbraw/zinc/51/14/32/521511432.db2.gz AICYTJIJZLMJSJ-BBNBJWFKSA-N 0 0 388.876 4.678 50 30 GJEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(OC)c1)O2 ZINC000020648353 521648236 /nfs/dbraw/zinc/64/82/36/521648236.db2.gz JQJHXIVTZQTJJO-STZFKDTASA-N 0 0 381.472 4.639 50 30 GJEARN CCNC(=O)CCCCCCCCC#CC#CCNc1ccc([N+](=O)[O-])cc1C ZINC000005125394 521735331 /nfs/dbraw/zinc/73/53/31/521735331.db2.gz JLXMAOKQPPEVHF-UHFFFAOYSA-N 0 0 397.519 4.579 50 30 GJEARN CCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccccc2C)o1 ZINC000020617942 521793878 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COc1ccc(/C=N/C(/N=C/c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000018039846 523438088 /nfs/dbraw/zinc/43/80/88/523438088.db2.gz ZQFYYAAGWWPBQS-ZZZAPRPPSA-N 0 0 388.467 4.949 50 30 GJEARN COc1ccc(CN=Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 ZINC000004037820 523450354 /nfs/dbraw/zinc/45/03/54/523450354.db2.gz FJQGTRYGTJYVLZ-LFVJCYFKSA-N 0 0 381.439 4.660 50 30 GJEARN COc1ccc(C(=O)/C=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1OC ZINC000004807433 523538133 /nfs/dbraw/zinc/53/81/33/523538133.db2.gz FQVBOCSQJHHEES-VQHVLOKHSA-N 0 0 379.368 4.768 50 30 GJEARN CC[C@H](C)[NH+]=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000017136176 523821092 /nfs/dbraw/zinc/82/10/92/523821092.db2.gz JKMCTACYXBBJMQ-KOUDTOEKSA-N 0 0 376.485 4.660 50 30 GJEARN CCc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000006381218 524034363 /nfs/dbraw/zinc/03/43/63/524034363.db2.gz BQOBOOXWIODTJC-OAQYLSRUSA-N 0 0 387.435 4.621 50 30 GJEARN COc1ccc(Nc2nc(-c3cn(CCC#N)c4ccccc34)cs2)cn1 ZINC000071185691 524716377 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CSc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019772526 526077413 /nfs/dbraw/zinc/07/74/13/526077413.db2.gz QYHKMOWXOGHZDZ-NRFANRHFSA-N 0 0 397.540 4.862 50 30 GJEARN Cc1cc(=O)oc2cc(OC/C(=N/O)c3ccc(Cl)cc3)c(Cl)cc12 ZINC000100111806 526149094 /nfs/dbraw/zinc/14/90/94/526149094.db2.gz DBDLKGSJFVMCDL-QNGOZBTKSA-N 0 0 378.211 4.666 50 30 GJEARN CSc1nnc(C)n1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1 ZINC000036611371 526227374 /nfs/dbraw/zinc/22/73/74/526227374.db2.gz SHUPZXUAXYPYBA-UFWORHAWSA-N 0 0 397.287 4.669 50 30 GJEARN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N=C(NC1CCCC1)c1ccccc1 ZINC000007141057 526243819 /nfs/dbraw/zinc/24/38/19/526243819.db2.gz GKLFBBFCMIFSGW-UHFFFAOYSA-N 0 0 398.572 4.960 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000013161848 526269182 /nfs/dbraw/zinc/26/91/82/526269182.db2.gz CJDAZBXSSFDIIL-IBGZPJMESA-N 0 0 393.826 4.712 50 30 GJEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H](CC(C)(C)C)c1ccc(F)cc1 ZINC000048339729 526276364 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GJEARN O=[N+]([O-])c1cc(/C=N/c2ccc(I)cc2)ccc1Cl ZINC000096429702 527326874 /nfs/dbraw/zinc/32/68/74/527326874.db2.gz OLTCIDPOIGROBS-LZYBPNLTSA-N 0 0 386.576 4.603 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cccc(C)c1 ZINC000002442218 527337377 /nfs/dbraw/zinc/33/73/77/527337377.db2.gz LQNGVIUOLGRXDA-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN O=C(/C(=C\c1cc(Br)ccc1O)C(=O)C(F)(F)F)c1ccccc1 ZINC000033536559 527591657 /nfs/dbraw/zinc/59/16/57/527591657.db2.gz REKUPXHBIYGUPM-UKTHLTGXSA-N 0 0 399.162 4.552 50 30 GJEARN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000005692903 527618263 /nfs/dbraw/zinc/61/82/63/527618263.db2.gz RHLSPOBRYGVJDW-OVCLIPMQSA-N 0 0 399.490 4.998 50 30 GJEARN O=C(/C=C\c1ccc(OC(F)F)cc1)c1ccc(N2CCOCC2)cc1Cl ZINC000098059454 527655177 /nfs/dbraw/zinc/65/51/77/527655177.db2.gz LNETWNSKBXYJNY-BAQGIRSFSA-N 0 0 393.817 4.674 50 30 GJEARN O=C(/C=C\c1ccco1)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000037363863 527659308 /nfs/dbraw/zinc/65/93/08/527659308.db2.gz TVDCKXFZTLYPQU-LUAWRHEFSA-N 0 0 386.363 4.592 50 30 GJEARN Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O ZINC000253369793 527688858 /nfs/dbraw/zinc/68/88/58/527688858.db2.gz IEHDXOQKCITCEQ-ZNDLMNKYSA-N 0 0 396.575 4.695 50 30 GJEARN Cc1nn(C)cc1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118915883 527688916 /nfs/dbraw/zinc/68/89/16/527688916.db2.gz IEHDXOQKCITCEQ-XMYOUYMLSA-N 0 0 396.575 4.695 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C(C)C)cc2)c1 ZINC000046125889 570210009 /nfs/dbraw/zinc/21/00/09/570210009.db2.gz PBBPZWZZAUCUJZ-UHFFFAOYSA-N 0 0 386.499 4.912 50 30 GJEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(CC)c2)cc1 ZINC000046125967 570210039 /nfs/dbraw/zinc/21/00/39/570210039.db2.gz ZJAHIPLHMFYRFM-UHFFFAOYSA-N 0 0 386.499 4.605 50 30 GJEARN CCc1ccc(NC(=NC(=O)c2ccc(CC)cc2)NCc2cccnc2)cc1 ZINC000046128792 570210745 /nfs/dbraw/zinc/21/07/45/570210745.db2.gz DNNJXVPSTCGOPL-UHFFFAOYSA-N 0 0 386.499 4.605 50 30 GJEARN COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c(C)c1 ZINC000000636690 570212480 /nfs/dbraw/zinc/21/24/80/570212480.db2.gz FKHATEQSSCACRX-UHFFFAOYSA-N 0 0 399.446 4.652 50 30 GJEARN CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(O)c2)C2=C1CC(C)(C)CC2=O ZINC000000780213 570222903 /nfs/dbraw/zinc/22/29/03/570222903.db2.gz ZZDMCCHJBWQZMF-UHFFFAOYSA-N 0 0 379.500 4.708 50 30 GJEARN COc1cc(/C=C2/Sc3ccccc3C2=O)cc(Br)c1OC ZINC000000975444 570232651 /nfs/dbraw/zinc/23/26/51/570232651.db2.gz OLCRHPQKEBXKOJ-OQLLNIDSSA-N 0 0 377.259 4.796 50 30 GJEARN COc1ccc([C@H]2C(=C(O)C(C)(C)C)C(=O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000001013753 570235099 /nfs/dbraw/zinc/23/50/99/570235099.db2.gz DSZOJVDSGSFRCO-IBGZPJMESA-N 0 0 379.456 4.519 50 30 GJEARN COc1cc2c(cc1NCC(=O)Nc1ccc(CC#N)cc1)oc1ccccc12 ZINC000011619456 570237867 /nfs/dbraw/zinc/23/78/67/570237867.db2.gz PKOYHGOYDUODOC-UHFFFAOYSA-N 0 0 385.423 4.711 50 30 GJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccccc2)N(Cc2ccc(F)cc2)C1=O ZINC000051367003 570238804 /nfs/dbraw/zinc/23/88/04/570238804.db2.gz GICNSIHFHINLAU-UHJWXMBMSA-N 0 0 383.492 4.850 50 30 GJEARN C#CCSc1nc2c(c(=O)n1CC(=C)C)C1(CCCC1)Cc1ccccc1-2 ZINC000002095987 570252473 /nfs/dbraw/zinc/25/24/73/570252473.db2.gz QBULGDVXOGXXGB-UHFFFAOYSA-N 0 0 376.525 4.580 50 30 biogenic GJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cccc(C)c1 ZINC000002443055 570253476 /nfs/dbraw/zinc/25/34/76/570253476.db2.gz XIJRUNMVXMCFGH-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN Cc1nnc(Oc2ccc3c(c2)oc(C)c(Oc2ccccc2)c3=O)c(C#N)c1C ZINC000012855706 570267317 /nfs/dbraw/zinc/26/73/17/570267317.db2.gz WJBZMQAWFKVWSL-UHFFFAOYSA-N 0 0 399.406 4.965 50 30 GJEARN Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2ccco2)ccc1C#N ZINC000012250989 570278344 /nfs/dbraw/zinc/27/83/44/570278344.db2.gz XSYWPLQAKLXDMB-UHFFFAOYSA-N 0 0 383.860 4.906 50 30 GJEARN Cc1cc(C)nc(N=C(NC(=O)c2ccccc2)Nc2ccc(C(C)C)cc2)n1 ZINC000002270417 570280639 /nfs/dbraw/zinc/28/06/39/570280639.db2.gz YJZVBSPYVOLVDT-UHFFFAOYSA-N 0 0 387.487 4.746 50 30 GJEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)C)cc1 ZINC000019912214 570282885 /nfs/dbraw/zinc/28/28/85/570282885.db2.gz JAIWOMOJQVUXQD-UHFFFAOYSA-N 0 0 395.499 4.503 50 30 GJEARN Fc1ccc(NC(=S)N/N=C/c2ccccc2OCc2ccccc2)cc1 ZINC000002506478 570288986 /nfs/dbraw/zinc/28/89/86/570288986.db2.gz LRVCPNNHPYEFBG-OEAKJJBVSA-N 0 0 379.460 4.725 50 30 GJEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1)CC[C@@H](c1ccccc1)C2 ZINC000000689539 570292517 /nfs/dbraw/zinc/29/25/17/570292517.db2.gz KTZKTZWEVXGLQG-GOSISDBHSA-N 0 0 399.519 4.957 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 ZINC000002981188 570322144 /nfs/dbraw/zinc/32/21/44/570322144.db2.gz DRLDLYOHRSOLIR-HXUWFJFHSA-N 0 0 399.556 4.966 50 30 GJEARN Cc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)cc3)=C(Cl)C2=O)cc1 ZINC000001674603 570327106 /nfs/dbraw/zinc/32/71/06/570327106.db2.gz FDVKWCMDMYJTNE-UHFFFAOYSA-N 0 0 387.266 4.880 50 30 GJEARN C=CCSC1=N/C(=C\c2ccc(F)cc2)C(=O)N1c1ccc(OCC)cc1 ZINC000004882936 570355975 /nfs/dbraw/zinc/35/59/75/570355975.db2.gz PCYXQJNNXFZDPT-RGEXLXHISA-N 0 0 382.460 4.887 50 30 GJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCCCC ZINC000004066405 570356328 /nfs/dbraw/zinc/35/63/28/570356328.db2.gz YMTZLCRDMIKTTR-JOCHJYFZSA-N 0 0 395.499 4.563 50 30 GJEARN Cc1ccccc1C(=O)O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004085547 570357111 /nfs/dbraw/zinc/35/71/11/570357111.db2.gz KDGAEPGEQCZROO-AXNLMSORSA-N 0 0 397.387 4.682 50 30 GJEARN CC(=O)[C@@H]1[C@H](c2ccc(OC(C)C)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000226837593 570375549 /nfs/dbraw/zinc/37/55/49/570375549.db2.gz WTCVWOQOQLSCBX-VXNXHJTFSA-N 0 0 397.478 4.590 50 30 GJEARN COc1cccc(/C=C2/S/C(=N\c3c(C)cccc3C)N(C)C2=O)c1OC ZINC000004664487 570390965 /nfs/dbraw/zinc/39/09/65/570390965.db2.gz FUCHISNAWDUQCJ-RTPPHFGYSA-N 0 0 382.485 4.554 50 30 GJEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(Nc2ccccc2)cc1 ZINC000005009232 570395007 /nfs/dbraw/zinc/39/50/07/570395007.db2.gz DMOYZAYNMYMRBS-UHFFFAOYSA-N 0 0 398.491 4.757 50 30 GJEARN CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000005013324 570395800 /nfs/dbraw/zinc/39/58/00/570395800.db2.gz NIZLSOQLPISIMB-NSHDSACASA-N 0 0 377.579 4.630 50 30 GJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)Nc1ccccc1-2 ZINC000002874112 570395871 /nfs/dbraw/zinc/39/58/71/570395871.db2.gz DWGYGBPQDSIWBY-QGZVFWFLSA-N 0 0 382.876 4.973 50 30 GJEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1)Nc1ccccc1-2 ZINC000002878286 570401109 /nfs/dbraw/zinc/40/11/09/570401109.db2.gz PPRLGPKLZFVWLN-QGZVFWFLSA-N 0 0 382.876 4.973 50 30 GJEARN O=C1C[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000004916014 570418159 /nfs/dbraw/zinc/41/81/59/570418159.db2.gz JRYFJYCQUXHNCA-DGCLKSJQSA-N 0 0 391.414 4.771 50 30 GJEARN CC(C)COc1ccc(/C=C2/SC(=Nc3ccccc3)N(N(C)C)C2=O)cc1 ZINC000252627982 570479117 /nfs/dbraw/zinc/47/91/17/570479117.db2.gz SFNNTUZPGWJYHK-GXTKKWAKSA-N 0 0 395.528 4.802 50 30 GJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccc(Cl)cc1 ZINC000005176179 570493810 /nfs/dbraw/zinc/49/38/10/570493810.db2.gz CHLLOBOFRBVUGX-ODLFYWEKSA-N 0 0 377.783 4.570 50 30 GJEARN O=C1C[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 ZINC000006819487 570495501 /nfs/dbraw/zinc/49/55/01/570495501.db2.gz LOVQJKOPYRPUKU-WFASDCNBSA-N 0 0 386.278 4.998 50 30 GJEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2cc(C)cc(C)c2)o1 ZINC000002791424 570517640 /nfs/dbraw/zinc/51/76/40/570517640.db2.gz NXYDLUIKBDXXJR-ZVBGSRNCSA-N 0 0 392.431 4.609 50 30 GJEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000008970378 570545061 /nfs/dbraw/zinc/54/50/61/570545061.db2.gz NOAJTJCYYBHBOY-QFIPXVFZSA-N 0 0 399.446 4.787 50 30 GJEARN Cc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984167 570572538 /nfs/dbraw/zinc/57/25/38/570572538.db2.gz JDZNMBMXKBBFIZ-UHFFFAOYSA-N 0 0 393.439 4.784 50 30 GJEARN C=CCNC(=O)C1(c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)CCCCC1 ZINC000040454890 570584983 /nfs/dbraw/zinc/58/49/83/570584983.db2.gz ZNHJQBJILDQZEB-UHFFFAOYSA-N 0 0 394.490 4.511 50 30 GJEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000005446338 570595016 /nfs/dbraw/zinc/59/50/16/570595016.db2.gz FIFYUSWNUKNFDD-NRFANRHFSA-N 0 0 387.410 4.917 50 30 GJEARN N#Cc1ccc(C(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)cc1 ZINC000033020134 570645680 /nfs/dbraw/zinc/64/56/80/570645680.db2.gz HUVKXFSWWLSGBX-UHFFFAOYSA-N 0 0 398.447 4.673 50 30 GJEARN C/C(=N\OC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)c1nccs1 ZINC000006921135 570706563 /nfs/dbraw/zinc/70/65/63/570706563.db2.gz HOISLHXLZQQDFN-DNTJNYDQSA-N 0 0 396.255 4.994 50 30 GJEARN CCOc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3)c(C#N)cc2c1 ZINC000000907337 570724657 /nfs/dbraw/zinc/72/46/57/570724657.db2.gz CXTROBRMQUNXFC-UHFFFAOYSA-N 0 0 397.887 4.889 50 30 GJEARN Cc1ccc(CSc2nncn2/N=C/c2ccc(Br)cc2)cc1 ZINC000000940353 570731797 /nfs/dbraw/zinc/73/17/97/570731797.db2.gz RKFZBBSFIIYZBD-KEBDBYFISA-N 0 0 387.306 4.524 50 30 GJEARN N#Cc1ccc(COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1 ZINC000004389729 570732751 /nfs/dbraw/zinc/73/27/51/570732751.db2.gz OBFMYFJUHRHUJK-UHFFFAOYSA-N 0 0 385.448 4.829 50 30 GJEARN CC(C)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(N(C)C)C2=O)cc1 ZINC000001023246 570747219 /nfs/dbraw/zinc/74/72/19/570747219.db2.gz SFNNTUZPGWJYHK-QNQNADBQSA-N 0 0 395.528 4.802 50 30 GJEARN CSc1nc(-c2cccnc2)nc(-c2ccc(OC(F)(F)F)cc2)c1C#N ZINC000001038415 570747772 /nfs/dbraw/zinc/74/77/72/570747772.db2.gz XRIGPHAVVYHMCW-UHFFFAOYSA-N 0 0 388.374 4.698 50 30 GJEARN COc1ccc([C@H]2c3ccc4ncccc4c3NC3=C2C(=O)CCC3)cc1OC ZINC000001078348 570750670 /nfs/dbraw/zinc/75/06/70/570750670.db2.gz RSGJYTJHAFOXTP-QFIPXVFZSA-N 0 0 386.451 4.817 50 30 GJEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3C(CC)CC)cc1 ZINC000005844409 570796595 /nfs/dbraw/zinc/79/65/95/570796595.db2.gz UBBVOVYTYLSYTE-SFHVURJKSA-N 0 0 387.505 4.527 50 30 GJEARN Cn1c2ccccc2c2c(c1=O)[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)O2 ZINC000018199606 570809495 /nfs/dbraw/zinc/80/94/95/570809495.db2.gz NCPRNMRWKLNLEK-IBGZPJMESA-N 0 0 391.854 4.723 50 30 GJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005691027 570812763 /nfs/dbraw/zinc/81/27/63/570812763.db2.gz QQLGWUKQPDGPCP-OAQYLSRUSA-N 0 0 387.410 4.917 50 30 GJEARN C=CCn1c(=O)c2ccccc2nc1SCc1cc(F)cc2cccnc21 ZINC000031612606 570818400 /nfs/dbraw/zinc/81/84/00/570818400.db2.gz AQMGNVTVRMXDMQ-UHFFFAOYSA-N 0 0 377.444 4.562 50 30 GJEARN C[C@@H](C#N)CSc1ccccc1NC(=O)Cc1coc(-c2ccccc2)n1 ZINC000065453489 570820811 /nfs/dbraw/zinc/82/08/11/570820811.db2.gz SKPIICWHUTWHSA-HNNXBMFYSA-N 0 0 377.469 4.775 50 30 GJEARN CCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)S/C1=N\c1cc(C)ccc1C ZINC000004675823 570822513 /nfs/dbraw/zinc/82/25/13/570822513.db2.gz UEAAYWCYSVYKGT-NMSSZPRHSA-N 0 0 394.496 4.714 50 30 GJEARN CCc1ccc(/N=C2/S/C(=C/c3cccc(OC)c3O)C(=O)N2CC)cc1 ZINC000004680395 570826278 /nfs/dbraw/zinc/82/62/78/570826278.db2.gz XQNGBCHXMXKYGP-UBIDFSEFSA-N 0 0 382.485 4.587 50 30 GJEARN COc1ccc(C(Cc2ccccc2)N=Nc2ccc(C#N)cc2[N+](=O)[O-])cc1 ZINC000004519761 570830181 /nfs/dbraw/zinc/83/01/81/570830181.db2.gz HDRKNZBXVIPHRP-NJNXFGOHSA-N 0 0 386.411 4.534 50 30 GJEARN CC(C)c1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000101972826 570839983 /nfs/dbraw/zinc/83/99/83/570839983.db2.gz LEOMDNLRONVSKY-OAQYLSRUSA-N 0 0 399.494 4.854 50 30 GJEARN COc1cc(-c2cc(-c3cc(C)oc3C)[nH]c(=S)c2C#N)cc(OC)c1OC ZINC000004712002 570857861 /nfs/dbraw/zinc/85/78/61/570857861.db2.gz FPBWIYILPXPUQZ-UHFFFAOYSA-N 0 0 396.468 4.812 50 30 GJEARN O=C(C=C1NC2(CCCCC2)Cc2ccccc21)C(O)=CC(=O)c1ccccc1 ZINC000102779554 570861729 /nfs/dbraw/zinc/86/17/29/570861729.db2.gz GRTQNZZQNTVPFU-KKLLDSGKSA-N 0 0 387.479 4.770 50 30 GJEARN Cc1nn(-c2ccccn2)c2c1C(=O)C(=CNc1cccc(C(F)(F)F)c1)CC2 ZINC000103712238 570888222 /nfs/dbraw/zinc/88/82/22/570888222.db2.gz HLJWGGKLGXPORZ-OWBHPGMISA-N 0 0 398.388 4.719 50 30 GJEARN C=C1C[C@H]2[C@H]3CC(=C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O ZINC000004026391 570904278 /nfs/dbraw/zinc/90/42/78/570904278.db2.gz WJFDQNDYQVFWKP-AKZSSJSASA-N 0 0 396.527 4.741 50 30 biogenic GJEARN CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C#N)[nH]2)cc1 ZINC000089694818 570909640 /nfs/dbraw/zinc/90/96/40/570909640.db2.gz XATVVAVNLSTPFQ-UHFFFAOYSA-N 0 0 386.455 4.688 50 30 GJEARN CCCCCCn1c2ccccc2nc1SCC(=O)N[C@@](C)(C#N)C(C)C ZINC000032910904 570913359 /nfs/dbraw/zinc/91/33/59/570913359.db2.gz LKNIFTASNSKWFM-NRFANRHFSA-N 0 0 386.565 4.763 50 30 GJEARN C[C@H]1CCc2sc(NC(=O)c3cccc(Br)c3)c(C#N)c2C1 ZINC000004070061 570928247 /nfs/dbraw/zinc/92/82/47/570928247.db2.gz JEACBCZNPAZSEZ-JTQLQIEISA-N 0 0 375.291 4.759 50 30 GJEARN C=C1C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000044530356 570928975 /nfs/dbraw/zinc/92/89/75/570928975.db2.gz UDKABVSQKJNZBH-XZBRGTMRSA-N 0 0 396.527 4.741 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(C=Cc2ccc(N(C)C)cc2)C[C@@H]1c1ccccc1 ZINC000105926642 570933579 /nfs/dbraw/zinc/93/35/79/570933579.db2.gz ZDGOXDDEKRMVBJ-IOJQJRSJSA-N 0 0 389.495 4.628 50 30 GJEARN CCc1cccc2c1ncc(C#N)c2N[C@@H](c1nccn1C)c1cccc(OC)c1 ZINC000032932691 570945548 /nfs/dbraw/zinc/94/55/48/570945548.db2.gz TWMDNDICULJTPA-HSZRJFAPSA-N 0 0 397.482 4.612 50 30 GJEARN Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCOCC2)c1 ZINC000023182194 570945703 /nfs/dbraw/zinc/94/57/03/570945703.db2.gz BYQUCLIJNMMBOX-LPHOPBHVSA-N 0 0 389.590 4.525 50 30 GJEARN CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/CCc1ccccc1 ZINC000004108935 570951758 /nfs/dbraw/zinc/95/17/58/570951758.db2.gz SGEDEXQUNKAFTA-YALZWYRPSA-N 0 0 395.553 4.592 50 30 GJEARN C#CCN(Cc1ccc(F)cc1)C(=O)c1cc(-c2ccccc2)nc2onc(C)c21 ZINC000058003161 570983707 /nfs/dbraw/zinc/98/37/07/570983707.db2.gz SWAQCBLZDDSAAX-UHFFFAOYSA-N 0 0 399.425 4.613 50 30 GJEARN COc1cc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc(Cl)c1OC(C)C ZINC000015030248 570985758 /nfs/dbraw/zinc/98/57/58/570985758.db2.gz DXHNOUITUKCFJG-RMKNXTFCSA-N 0 0 384.863 4.854 50 30 GJEARN CCOc1ccc(N=C2S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000252596584 571003700 /nfs/dbraw/zinc/00/37/00/571003700.db2.gz CKWRBIRUEPSFAA-SPDSTVKKSA-N 0 0 395.528 4.775 50 30 GJEARN CCc1cccc2c(/C=C3/SC(=Nc4ccc(OC)cc4)N(C)C3=O)c[nH]c21 ZINC000252613424 571016843 /nfs/dbraw/zinc/01/68/43/571016843.db2.gz JBCKYERQAZVLTA-VLTWACRQSA-N 0 0 391.496 4.973 50 30 GJEARN CCON=C(C)c1c(O)c(CC)c(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000252619111 571022239 /nfs/dbraw/zinc/02/22/39/571022239.db2.gz LMNDPHVADJOLID-UHFFFAOYSA-N 0 0 376.456 4.533 50 30 GJEARN C=CCN(Cc1ccc(Cl)s1)C(=O)C[C@@](O)(c1ccccc1)C1CC1 ZINC000084638122 571028693 /nfs/dbraw/zinc/02/86/93/571028693.db2.gz ZEELQXUDOPHBNZ-HXUWFJFHSA-N 0 0 375.921 4.604 50 30 GJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(N4CCCCCC4)nc3)sc2C1 ZINC000084700272 571031472 /nfs/dbraw/zinc/03/14/72/571031472.db2.gz LWJPXEAWDXKNNW-OAHLLOKOSA-N 0 0 394.544 4.772 50 30 GJEARN CCN1C(=O)/C(=C/c2cc3c(cc2C)OCO3)SC1=Nc1cc(C)ccc1C ZINC000252623130 571034870 /nfs/dbraw/zinc/03/48/70/571034870.db2.gz OKTLDICZGBRMSO-BSIRDEHISA-N 0 0 394.496 4.964 50 30 GJEARN COc1ccc2c(c1)C(=NOC(=O)c1cc(SC)ccc1Cl)CCC2 ZINC000252624770 571038712 /nfs/dbraw/zinc/03/87/12/571038712.db2.gz PUQWBCBVPAPFOD-UHFFFAOYSA-N 0 0 375.877 4.968 50 30 GJEARN N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1NC(=O)C(F)(F)F ZINC000002641127 230826129 /nfs/dbraw/zinc/82/61/29/230826129.db2.gz ZUYFYTBCLRZBDF-UHFFFAOYSA-N 0 0 399.376 4.708 50 30 GJEARN N=C(N/N=C/c1cccc(OC(F)(F)F)c1)SC/C=C/c1ccccc1 ZINC000016739984 230896975 /nfs/dbraw/zinc/89/69/75/230896975.db2.gz PJMBOWACXCOSSO-GKZFOPAHSA-N 0 0 379.407 4.890 50 30 GJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)cc1 ZINC000217592080 231030597 /nfs/dbraw/zinc/03/05/97/231030597.db2.gz MATAKLXMSTUHGS-UOIFGXKSSA-N 0 0 398.414 4.752 50 30 biogenic GJEARN COc1ccc(CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc1 ZINC000019074825 210223873 /nfs/dbraw/zinc/22/38/73/210223873.db2.gz OVSXVEABHHREBA-UHFFFAOYSA-N 0 0 376.437 4.650 50 30 GJEARN CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc1 ZINC000018197152 210216494 /nfs/dbraw/zinc/21/64/94/210216494.db2.gz NCYABSFJOOVHIP-JOCHJYFZSA-N 0 0 379.456 4.667 50 30 GJEARN CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)COc1ccc(C#N)cc1 ZINC000012993410 210041888 /nfs/dbraw/zinc/04/18/88/210041888.db2.gz RFOQXWUKWOXYMI-UHFFFAOYSA-N 0 0 380.831 4.509 50 30 GJEARN N#Cc1ccccc1NC(=O)CSc1nc2ccccc2n1-c1ccccc1 ZINC000012600478 209985246 /nfs/dbraw/zinc/98/52/46/209985246.db2.gz BZJBAIFMYAPCQB-UHFFFAOYSA-N 0 0 384.464 4.628 50 30 GJEARN N#CCn1c(=O)c2ccccc2nc1CSc1cc(Cl)ccc1Cl ZINC000003368652 209430031 /nfs/dbraw/zinc/43/00/31/209430031.db2.gz UZYPUAATSUOWPA-UHFFFAOYSA-N 0 0 376.268 4.519 50 30 GJEARN O=C1c2ccccc2C(=O)C1([C@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-] ZINC000003122289 209413638 /nfs/dbraw/zinc/41/36/38/209413638.db2.gz CDBJYCNMAHXDMA-LJQANCHMSA-N 0 0 391.810 4.567 50 30 GJEARN Cc1cccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c1 ZINC000002453588 209365181 /nfs/dbraw/zinc/36/51/81/209365181.db2.gz WXKVPZGOXLHPRO-UHFFFAOYSA-N 0 0 386.480 4.707 50 30 GJEARN Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccccn2)cc1 ZINC000002439688 209363872 /nfs/dbraw/zinc/36/38/72/209363872.db2.gz PEBPKYCXIFSNSV-UHFFFAOYSA-N 0 0 383.480 4.802 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc2ccccc21 ZINC000002757295 209382574 /nfs/dbraw/zinc/38/25/74/209382574.db2.gz KSRRNAAIWZZHMB-QFIPXVFZSA-N 0 0 375.468 4.761 50 30 GJEARN CCOc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1 ZINC000002366555 209360613 /nfs/dbraw/zinc/36/06/13/209360613.db2.gz UXCILHKQXKKNLU-KEBDBYFISA-N 0 0 393.299 4.822 50 30 GJEARN CCOC(=O)CSc1nc2c(c(-c3ccccc3Cl)c1C#N)CCCC2 ZINC000002360348 209359139 /nfs/dbraw/zinc/35/91/39/209359139.db2.gz PMLTYYBJOUBFOM-UHFFFAOYSA-N 0 0 386.904 4.808 50 30 GJEARN CCN(CC)/C(C)=N/C(=O)N[C@H](c1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000002106860 209347090 /nfs/dbraw/zinc/34/70/90/209347090.db2.gz ISQZLVFBSYDHAZ-MQMKENTISA-N 0 0 378.731 4.876 50 30 GJEARN N#CCOC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc([N+](=O)[O-])cc1 ZINC000035085884 209343368 /nfs/dbraw/zinc/34/33/68/209343368.db2.gz FJXLIHAWHSAIDO-PEZBUJJGSA-N 0 0 399.406 4.700 50 30 GJEARN Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(Cl)c(Cl)c1)CCCC3 ZINC000001922602 209342567 /nfs/dbraw/zinc/34/25/67/209342567.db2.gz IKGULIHXUPADCU-ZVBGSRNCSA-N 0 0 392.311 4.834 50 30 GJEARN N#Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c(F)c1 ZINC000001154434 209307831 /nfs/dbraw/zinc/30/78/31/209307831.db2.gz KDEVCBJHUSQHGT-UHFFFAOYSA-N 0 0 393.805 4.855 50 30 GJEARN COC(=O)[C@H]1C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C[C@H]1c1ccccc1 ZINC000001080015 209298635 /nfs/dbraw/zinc/29/86/35/209298635.db2.gz SBODGHGPPUOMPZ-PKOBYXMFSA-N 0 0 389.373 4.547 50 30 GJEARN CCOc1ccc(/C=N/c2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1 ZINC000000840964 209270089 /nfs/dbraw/zinc/27/00/89/209270089.db2.gz GIASHCIIQUDXPY-ZVHZXABRSA-N 0 0 378.497 4.896 50 30 GJEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O ZINC000005981605 209233465 /nfs/dbraw/zinc/23/34/65/209233465.db2.gz ACYMVLDVMPGKND-XKZIYDEJSA-N 0 0 386.403 4.522 50 30 GJEARN O=C1c2ccc([O-])c(C[NH+]3CCCCCC3)c2O/C1=C\c1c[nH]c2ccccc12 ZINC000002325006 209228364 /nfs/dbraw/zinc/22/83/64/209228364.db2.gz IARYZBOIUVHJGF-XKZIYDEJSA-N 0 0 388.467 4.866 50 30 in-vitro GJEARN C=CCOC(=O)COc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1 ZINC000004340102 203826183 /nfs/dbraw/zinc/82/61/83/203826183.db2.gz IDBLDRZYAJRLKO-UHFFFAOYSA-N 0 0 384.815 4.530 50 30 GJEARN CC(C)(C)NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 ZINC000000756937 203851858 /nfs/dbraw/zinc/85/18/58/203851858.db2.gz SCVYKRILOWRENE-UHFFFAOYSA-N 0 0 385.558 4.567 50 30 GJEARN O=[N+]([O-])c1ccc(/C=N/c2nc3ccccc3n2Cc2ccc(Cl)cc2)o1 ZINC000001506545 203912274 /nfs/dbraw/zinc/91/22/74/203912274.db2.gz IGXYTYGNNMQNEZ-SRZZPIQSSA-N 0 0 380.791 4.990 50 30 GJEARN Cc1nc2ccccc2c(=O)n1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000002158071 203929120 /nfs/dbraw/zinc/92/91/20/203929120.db2.gz HSHPVSZHSXBYSY-AFUMVMLFSA-N 0 0 391.515 4.888 50 30 GJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(SC)cc2)C1=O ZINC000002969640 203978237 /nfs/dbraw/zinc/97/82/37/203978237.db2.gz BUIURRTXHXQZTL-GHRIWEEISA-N 0 0 397.521 4.952 50 30 GJEARN Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)c(Cl)c2)c1Cl ZINC000003041178 203982318 /nfs/dbraw/zinc/98/23/18/203982318.db2.gz WJHSRZRULYUEIS-DENHBWNVSA-N 0 0 386.588 4.950 50 30 GJEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O ZINC000004342832 204039914 /nfs/dbraw/zinc/03/99/14/204039914.db2.gz IXJRGDQIXQWGST-QFIPXVFZSA-N 0 0 392.458 4.894 50 30 GJEARN Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccc(C#N)cc3)cc12 ZINC000003363018 204001057 /nfs/dbraw/zinc/00/10/57/204001057.db2.gz OFIVLZFLYOUBNV-UHFFFAOYSA-N 0 0 390.443 4.718 50 30 GJEARN Brc1ccc2[nH]cc(/C=N/c3ccc(N4CCOCC4)cc3)c2c1 ZINC000003388130 204002847 /nfs/dbraw/zinc/00/28/47/204002847.db2.gz XJDRWWQVGYVIOH-CIAFOILYSA-N 0 0 384.277 4.518 50 30 GJEARN CCOc1ccc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1[N+](=O)[O-] ZINC000004723700 204068746 /nfs/dbraw/zinc/06/87/46/204068746.db2.gz SJVDPQMMSURCBJ-WOJGMQOQSA-N 0 0 397.456 4.502 50 30 GJEARN COc1cccc2cc(-c3csc(N/N=C(\C)c4ccccc4)n3)c(=O)oc21 ZINC000004844265 204082289 /nfs/dbraw/zinc/08/22/89/204082289.db2.gz LQNFSQHCAOBFBL-YDZHTSKRSA-N 0 0 391.452 4.761 50 30 GJEARN CSc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000004914910 204090851 /nfs/dbraw/zinc/09/08/51/204090851.db2.gz WHNFJXFESMJTMB-MAUKXSAKSA-N 0 0 381.472 4.552 50 30 GJEARN O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000004915874 204091349 /nfs/dbraw/zinc/09/13/49/204091349.db2.gz MALNGCUCZNJQGF-OCCSQVGLSA-N 0 0 391.414 4.771 50 30 GJEARN CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccc(C)c(C)c1 ZINC000004664382 204060428 /nfs/dbraw/zinc/06/04/28/204060428.db2.gz WIGXMMCNGZUVGO-OESWBVNESA-N 0 0 380.469 4.656 50 30 GJEARN Cc1cccc(C)c1-n1nnnc1C(C)(C)/N=C/c1c(Cl)cccc1Cl ZINC000004672440 204061858 /nfs/dbraw/zinc/06/18/58/204061858.db2.gz XAXVGIWNAXCZOC-SSDVNMTOSA-N 0 0 388.302 4.940 50 30 GJEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3cccn3-c3ccccc3F)S2)cc1 ZINC000004688268 204063860 /nfs/dbraw/zinc/06/38/60/204063860.db2.gz HZDBAKXVJVLZKL-CPNJWEJPSA-N 0 0 393.443 4.517 50 30 GJEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 ZINC000005092396 204110506 /nfs/dbraw/zinc/11/05/06/204110506.db2.gz SHTKEQRTJTVNGN-QHCPKHFHSA-N 0 0 390.483 4.858 50 30 GJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 ZINC000005092335 204111460 /nfs/dbraw/zinc/11/14/60/204111460.db2.gz KSQPOJMQQDQAKO-QFIPXVFZSA-N 0 0 375.472 4.635 50 30 GJEARN CCOc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Br)c1OC ZINC000005128607 204113502 /nfs/dbraw/zinc/11/35/02/204113502.db2.gz KVSQZFRGZUROHR-RUDMXATFSA-N 0 0 379.225 4.892 50 30 GJEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000005215963 204120804 /nfs/dbraw/zinc/12/08/04/204120804.db2.gz CFYBCRRPBMUSBK-MDZDMXLPSA-N 0 0 390.874 4.697 50 30 GJEARN COc1cccc(CN=Nc2ncnc3scc(-c4ccccc4)c32)c1O ZINC000005562974 204140409 /nfs/dbraw/zinc/14/04/09/204140409.db2.gz SHKPGEAUAUBOMX-AUEPDCJTSA-N 0 0 376.441 4.519 50 30 GJEARN COc1cc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc(OC)c1OC ZINC000006793940 204207201 /nfs/dbraw/zinc/20/72/01/204207201.db2.gz IEBGUUQVHUHQKW-UHFFFAOYSA-N 0 0 387.435 4.889 50 30 GJEARN CCOc1c(Br)cc(/C=C/C(=O)c2ccc(OC)cc2)cc1OC ZINC000006340161 204173953 /nfs/dbraw/zinc/17/39/53/204173953.db2.gz MTAZSJCBSBPSCN-BJMVGYQFSA-N 0 0 391.261 4.761 50 30 GJEARN O=C1c2cc(F)ccc2S(=O)(=O)C/C1=C/c1ccc(-c2ccccc2)cc1 ZINC000006510844 204181326 /nfs/dbraw/zinc/18/13/26/204181326.db2.gz MFNGEIZTLYGVQK-PDGQHHTCSA-N 0 0 378.424 4.546 50 30 GJEARN Cc1cc2c(cc1C)N[C@@]1(c3ccccc3NC1=O)C1=C(CC(C)(C)CC1=O)N2 ZINC000006492447 204181594 /nfs/dbraw/zinc/18/15/94/204181594.db2.gz YUZQAKYLUXPLHX-DEOSSOPVSA-N 0 0 387.483 4.632 50 30 GJEARN CCCCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1C(=O)CCCC1=N2 ZINC000006738220 204197261 /nfs/dbraw/zinc/19/72/61/204197261.db2.gz MEQVRHXCBCLDBX-QGZVFWFLSA-N 0 0 388.924 4.846 50 30 GJEARN O=C1Nc2c(cc(Cl)cc2Cl)C1=NNc1ccc(C(F)(F)F)cn1 ZINC000006923180 204225303 /nfs/dbraw/zinc/22/53/03/204225303.db2.gz LTXVMIAWQWBGQA-UHFFFAOYSA-N 0 0 375.137 4.825 50 30 GJEARN C[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1 ZINC000006937122 204226978 /nfs/dbraw/zinc/22/69/78/204226978.db2.gz RNERNTZEZOERER-JTQLQIEISA-N 0 0 379.272 4.897 50 30 GJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccco4)o3)o2)cc1 ZINC000008844496 204291790 /nfs/dbraw/zinc/29/17/90/204291790.db2.gz OWPLUFDJRKNUNH-UHFFFAOYSA-N 0 0 375.384 4.899 50 30 GJEARN NC(=O)[C@@]1(c2nc(-c3ccc(Cl)cc3)cs2)O[C@H]1c1ccc(Cl)cc1 ZINC000012250618 204387803 /nfs/dbraw/zinc/38/78/03/204387803.db2.gz KHQPXJOPKISVFX-YJBOKZPZSA-N 0 0 391.279 4.569 50 30 GJEARN CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C#Cc1ccccc1 ZINC000000999191 209167514 /nfs/dbraw/zinc/16/75/14/209167514.db2.gz DMIZRSQYKMPMAC-UHFFFAOYSA-N 0 0 381.478 4.644 50 30 GJEARN C#CCN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O ZINC000001166692 209169905 /nfs/dbraw/zinc/16/99/05/209169905.db2.gz YUUQMZYBGLBWNP-ZROIWOOFSA-N 0 0 378.236 4.923 50 30 GJEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C)c2nc(-c3ccco3)no2)n1 ZINC000029739721 211918991 /nfs/dbraw/zinc/91/89/91/211918991.db2.gz CJZRJEMAXISJGF-VIFPVBQESA-N 0 0 380.351 4.777 50 30 GJEARN C=CCn1c2ccccc2nc1S[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F ZINC000005619041 209141542 /nfs/dbraw/zinc/14/15/42/209141542.db2.gz BXCSHYNIBWCABB-NSHDSACASA-N 0 0 391.418 4.759 50 30 GJEARN C=CCOc1ccc(-c2nc3c(c(=O)[nH]2)Cc2cccc(OCC)c2O3)cc1 ZINC000006748563 209141481 /nfs/dbraw/zinc/14/14/81/209141481.db2.gz HNPCTXRNRRIGJB-UHFFFAOYSA-N 0 0 376.412 4.509 50 30 GJEARN C=CCSc1nc2ccccc2c(=O)n1-c1cc(OC)c(Cl)cc1Cl ZINC000005356963 209141063 /nfs/dbraw/zinc/14/10/63/209141063.db2.gz GYLPDPYAKXZPOO-UHFFFAOYSA-N 0 0 393.295 4.979 50 30 GJEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3C(CC)CC)cc1 ZINC000005844418 209142942 /nfs/dbraw/zinc/14/29/42/209142942.db2.gz UBBVOVYTYLSYTE-GOSISDBHSA-N 0 0 387.505 4.527 50 30 GJEARN Cc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc1C ZINC000038654378 205037483 /nfs/dbraw/zinc/03/74/83/205037483.db2.gz ORGASSQWQFTIOZ-UHFFFAOYSA-N 0 0 384.483 4.578 50 30 GJEARN N#Cc1ccc(Cc2cnc(NC(=O)c3ccsc3)s2)c(C(F)(F)F)c1 ZINC000040110820 205053411 /nfs/dbraw/zinc/05/34/11/205053411.db2.gz BPTKSGRBONJQEP-UHFFFAOYSA-N 0 0 393.415 4.938 50 30 GJEARN Cc1ccc2c(c1C)-n1cccc1C1(CCN(C(=O)c3ccc(C#N)cc3)CC1)N2 ZINC000064858544 205197766 /nfs/dbraw/zinc/19/77/66/205197766.db2.gz UXXXGHBBDSNBBT-UHFFFAOYSA-N 0 0 396.494 4.523 50 30 biogenic GJEARN C=CCOc1ccc(CNn2cnnc2SCc2ccccc2Cl)cc1 ZINC000002862369 211789762 /nfs/dbraw/zinc/78/97/62/211789762.db2.gz MBLZCIMUPIQESR-UHFFFAOYSA-N 0 0 386.908 4.532 50 30 GJEARN CCCCCCCC[S@](=O)CC(O)C[S@](=O)CCCCCCCC ZINC000100952002 205615359 /nfs/dbraw/zinc/61/53/59/205615359.db2.gz PHRYBBDFGXUWCV-LLTGHQJGSA-N 0 0 380.660 4.566 50 30 GJEARN N#Cc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000002454897 205720864 /nfs/dbraw/zinc/72/08/64/205720864.db2.gz GVNPVGDUOGARBP-UHFFFAOYSA-N 0 0 384.258 4.697 50 30 GJEARN COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 ZINC000005198520 205764186 /nfs/dbraw/zinc/76/41/86/205764186.db2.gz YNOTUHYBJWKERS-HSZRJFAPSA-N 0 0 386.451 4.943 50 30 GJEARN COc1ccc(/C=C\C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC ZINC000033288740 206095694 /nfs/dbraw/zinc/09/56/94/206095694.db2.gz JLBIHUBIKAOCFA-LUAWRHEFSA-N 0 0 382.485 4.558 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2ccccc2c1 ZINC000045027550 206195941 /nfs/dbraw/zinc/19/59/41/206195941.db2.gz WGIPWOGYHIYWNS-OAQYLSRUSA-N 0 0 375.468 4.617 50 30 GJEARN COc1ccc(-c2nnc(SCc3ccccc3C#N)n2CC(C)C)cc1 ZINC000007005503 211583649 /nfs/dbraw/zinc/58/36/49/211583649.db2.gz XZPGXUOFBPYWIO-UHFFFAOYSA-N 0 0 378.501 4.774 50 30 GJEARN CCOc1ccc(/C=C2\S/C(=N\c3ccc(F)c(Cl)c3)NC2=O)cc1 ZINC000005551694 211568934 /nfs/dbraw/zinc/56/89/34/211568934.db2.gz IWKPMWVNGJWSBO-SXGWCWSVSA-N 0 0 376.840 4.769 50 30 GJEARN Cc1cc(C)c(C#N)c(S[C@H](C(=O)NCc2ccccc2)c2ccccc2)n1 ZINC000098087233 211380650 /nfs/dbraw/zinc/38/06/50/211380650.db2.gz PPDIWMJGJYLXBA-NRFANRHFSA-N 0 0 387.508 4.720 50 30 GJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)cc1)Nc1ccccc1-2 ZINC000002874315 220578917 /nfs/dbraw/zinc/57/89/17/220578917.db2.gz GGIRNWQBVSDTFF-LJQANCHMSA-N 0 0 392.484 4.719 50 30 GJEARN COc1cccc(CSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)c1 ZINC000008942943 518165402 /nfs/dbraw/zinc/16/54/02/518165402.db2.gz NKTJMKRIODQCHQ-UHFFFAOYSA-N 0 0 389.480 4.815 50 30 GJEARN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000055145916 518459530 /nfs/dbraw/zinc/45/95/30/518459530.db2.gz LSJQLQNUNCYMTH-ZHNJOBQTSA-N 0 0 393.874 4.700 50 30 GJEARN C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O ZINC000000639709 518640590 /nfs/dbraw/zinc/64/05/90/518640590.db2.gz LOEOGKDKDSALIH-UHFFFAOYSA-N 0 0 384.888 4.601 50 30 GJEARN C=C/C=N/N=C1/c2ccccc2C(=O)[C@H]1C(=O)C(c1ccccc1)c1ccccc1 ZINC000102320297 518657259 /nfs/dbraw/zinc/65/72/59/518657259.db2.gz DZDKTKPIBKYPSR-IECCNTTMSA-N 0 0 392.458 4.861 50 30 GJEARN C=CCN(Cc1cccs1)C(=O)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000022881722 518788961 /nfs/dbraw/zinc/78/89/61/518788961.db2.gz HZOJDAFUWNUVBW-UHFFFAOYSA-N 0 0 376.481 4.829 50 30 GJEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1ccccc1C ZINC000006743938 518797990 /nfs/dbraw/zinc/79/79/90/518797990.db2.gz BPINTVLFFDFVPB-UHFFFAOYSA-N 0 0 382.851 4.919 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccccc2)SC1=S ZINC000002993845 518827645 /nfs/dbraw/zinc/82/76/45/518827645.db2.gz NEULLBONMOLXIG-CYVLTUHYSA-N 0 0 397.521 4.532 50 30 GJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccc(C)cc2)C(=O)c2ccccc2)cc1 ZINC000037556920 518900992 /nfs/dbraw/zinc/90/09/92/518900992.db2.gz HIIQIARFUHNOAZ-UHFFFAOYSA-N 0 0 398.506 4.687 50 30 GJEARN C=CCOc1ccc(-c2nn3c(nnc3-c3ccc(F)c(Cl)c3)s2)cc1 ZINC000013718703 519009715 /nfs/dbraw/zinc/00/97/15/519009715.db2.gz RUGZCPOLROBTQK-UHFFFAOYSA-N 0 0 386.839 4.877 50 30 GJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3n[nH]c(-c4ccc(Cl)cc4)c32)cc1 ZINC000009546566 519043293 /nfs/dbraw/zinc/04/32/93/519043293.db2.gz ACAZZLVHUVINIS-KRWDZBQOSA-N 0 0 379.847 4.769 50 30 GJEARN C=CCc1cc(/C=C2/SC(=S)N(c3cccc(C)c3)C2=O)cc(OC)c1O ZINC000015012098 519123616 /nfs/dbraw/zinc/12/36/16/519123616.db2.gz KPZHAYCJQLPXEF-LDADJPATSA-N 0 0 397.521 4.844 50 30 GJEARN C=CCc1ccc(OCCCOc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1 ZINC000002994757 519138319 /nfs/dbraw/zinc/13/83/19/519138319.db2.gz PZUVRMHHUPSHQB-UHFFFAOYSA-N 0 0 377.824 4.833 50 30 GJEARN C=CCn1c(CN(C)C[C@H]2CC=CCC2)nnc1SCc1cccc(F)c1 ZINC000014977300 519178020 /nfs/dbraw/zinc/17/80/20/519178020.db2.gz FAJQZQIWRUAINE-KRWDZBQOSA-N 0 0 386.540 4.684 50 30 GJEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1c(C)noc1C ZINC000002654003 519185796 /nfs/dbraw/zinc/18/57/96/519185796.db2.gz RCFKZVBALYTHEM-UHFFFAOYSA-N 0 0 390.896 4.594 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccccc1C ZINC000002342232 519215529 /nfs/dbraw/zinc/21/55/29/519215529.db2.gz IHLIDBIYCKCYBX-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccc(C)c1 ZINC000001113890 519225749 /nfs/dbraw/zinc/22/57/49/519225749.db2.gz XIBLWETYAWWHOZ-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc(C)cc2C)nc2cc(Cl)ccc2c1=O ZINC000003451430 519231918 /nfs/dbraw/zinc/23/19/18/519231918.db2.gz HWDIBZXNRZNLHK-UHFFFAOYSA-N 0 0 398.915 4.828 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccs1 ZINC000002684828 519232294 /nfs/dbraw/zinc/23/22/94/519232294.db2.gz PFBRZKMJVSHIEN-UHFFFAOYSA-N 0 0 375.906 4.821 50 30 GJEARN C=CCn1c(SCc2ccccc2F)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346052 519245085 /nfs/dbraw/zinc/24/50/85/519245085.db2.gz OZHOLFZBYPWRPO-UHFFFAOYSA-N 0 0 385.464 4.580 50 30 GJEARN C=CCn1c(S[C@@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccoc1C ZINC000019296879 519253319 /nfs/dbraw/zinc/25/33/19/519253319.db2.gz AAFNQOKPXZTPRK-LBPRGKRZSA-N 0 0 399.501 4.997 50 30 GJEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(C)cc2)nc2sc(C)c(C)c2c1=O ZINC000003470583 519258408 /nfs/dbraw/zinc/25/84/08/519258408.db2.gz XNXKFQCPAXJJEY-OAHLLOKOSA-N 0 0 398.553 4.933 50 30 GJEARN C=CCn1c(S[C@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccoc1C ZINC000019296878 519259529 /nfs/dbraw/zinc/25/95/29/519259529.db2.gz AAFNQOKPXZTPRK-GFCCVEGCSA-N 0 0 399.501 4.997 50 30 GJEARN C=CCn1c2ccccc2nc1SCC(=O)N[C@H](C)c1cccc(Cl)c1 ZINC000005619162 519267548 /nfs/dbraw/zinc/26/75/48/519267548.db2.gz OCMFLNZBOJZKBM-CQSZACIVSA-N 0 0 385.920 4.845 50 30 GJEARN CC(=O)C1=C(NCCc2c(C)[nH]c3ccccc32)C[C@@H](c2ccccc2)CC1=O ZINC000100147526 519368626 /nfs/dbraw/zinc/36/86/26/519368626.db2.gz ACQWRLWARXBVKW-LJQANCHMSA-N 0 0 386.495 4.598 50 30 GJEARN CC(=O)Oc1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC(C)C)C2=O)cc1 ZINC000102114315 519758823 /nfs/dbraw/zinc/75/88/23/519758823.db2.gz KVHPHKDAVOPBHB-SAPPFYIZSA-N 0 0 394.496 4.872 50 30 GJEARN CC(C)c1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1 ZINC000034769558 519836767 /nfs/dbraw/zinc/83/67/67/519836767.db2.gz HULSDLDGEXVZOL-UHFFFAOYSA-N 0 0 393.487 4.789 50 30 GJEARN CCCCCCCNC(=O)[C@H]1CCCN(c2ncc(-c3ccc(C)cc3)cn2)C1 ZINC000102838157 520053043 /nfs/dbraw/zinc/05/30/43/520053043.db2.gz QYVWXBGQPPIHOT-NRFANRHFSA-N 0 0 394.563 4.755 50 30 GJEARN CCCCCCCNC(=O)C1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1 ZINC000102310137 520053317 /nfs/dbraw/zinc/05/33/17/520053317.db2.gz APZUKNFBMVMOCZ-UHFFFAOYSA-N 0 0 398.526 4.586 50 30 GJEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 ZINC000002265818 520096666 /nfs/dbraw/zinc/09/66/66/520096666.db2.gz XQPDKFPSDVGGKF-GOSISDBHSA-N 0 0 394.519 4.597 50 30 GJEARN CC/N=C1\S/C(=C\c2ccccc2OCc2cccc(F)c2)C(=O)N1CC ZINC000015010308 520206651 /nfs/dbraw/zinc/20/66/51/520206651.db2.gz SCJRXHYDJOTYLK-QFGKFHJGSA-N 0 0 384.476 4.717 50 30 GJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 ZINC000096316579 520228580 /nfs/dbraw/zinc/22/85/80/520228580.db2.gz TWCNNKMVJGPHSN-OAQYLSRUSA-N 0 0 397.515 4.730 50 30 GJEARN CCCCN(C)CN1c2ccccc2/C(=N/c2cccc(C(F)(F)F)c2)C1=O ZINC000055121112 520411547 /nfs/dbraw/zinc/41/15/47/520411547.db2.gz GQKWNUMQOPCEHE-PLRJNAJWSA-N 0 0 389.421 4.862 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl ZINC000019536708 520496757 /nfs/dbraw/zinc/49/67/57/520496757.db2.gz AZPYQOUGMTUGOY-MRXNPFEDSA-N 0 0 380.271 4.524 50 30 GJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000036258283 520536910 /nfs/dbraw/zinc/53/69/10/520536910.db2.gz QTOYEWVGTGIJQM-LDADJPATSA-N 0 0 395.480 4.553 50 30 GJEARN CCCCN1C(=O)CS/C1=N\c1nn(Cc2ccccc2Cl)cc1Cl ZINC000017081228 520559679 /nfs/dbraw/zinc/55/96/79/520559679.db2.gz VANPPTKKGRRZGT-JZJYNLBNSA-N 0 0 397.331 4.601 50 30 GJEARN CCOc1c(Br)cc(/C=C2\COc3ccccc3C2=O)cc1OC ZINC000013135340 520591365 /nfs/dbraw/zinc/59/13/65/520591365.db2.gz PJSJTIKOWZQFJC-MDWZMJQESA-N 0 0 389.245 4.515 50 30 GJEARN CCOc1cc(/C=C\C(=O)c2cc(OC)ccc2OC)cc(Cl)c1OC ZINC000096766980 520638263 /nfs/dbraw/zinc/63/82/63/520638263.db2.gz JWFKLBLZWDRKAA-VURMDHGXSA-N 0 0 376.836 4.661 50 30 GJEARN CC1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000013407800 520901509 /nfs/dbraw/zinc/90/15/09/520901509.db2.gz WATOJXAPBDFTQJ-PWDIZTEBSA-N 0 0 378.384 4.969 50 30 GJEARN CC1CC[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c[nH]c4ccccc24)O3)CC1 ZINC000020646383 521023652 /nfs/dbraw/zinc/02/36/52/521023652.db2.gz NWFINDBGMSEMCY-UUYOSTAYSA-N 0 0 388.467 4.722 50 30 GJEARN CCC(=O)Nc1ccc(C(=O)/C=C\c2cc(Br)ccc2OC)cc1 ZINC000034834278 521199958 /nfs/dbraw/zinc/19/99/58/521199958.db2.gz FITSAWLXDHHZMW-POHAHGRESA-N 0 0 388.261 4.702 50 30 GJEARN CCOc1ccccc1/C=C1\CN(CC)C/C(=C\c2ccccc2OCC)C1=O ZINC000025760416 521447171 /nfs/dbraw/zinc/44/71/71/521447171.db2.gz JHLBEGSTEVIEOP-YHARCJFQSA-N 0 0 391.511 4.856 50 30 GJEARN CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[N@@H+]2CCCC[C@H]2C)C1=O ZINC000020649348 521448007 /nfs/dbraw/zinc/44/80/07/521448007.db2.gz FNCSVANLNYWTRD-LRSOKBAUSA-N 0 0 393.483 4.782 50 30 GJEARN CCc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(C)cc2)c1 ZINC000003049698 521768914 /nfs/dbraw/zinc/76/89/14/521768914.db2.gz HXYOYDCOTYRCTQ-HZHRSRAPSA-N 0 0 376.529 4.728 50 30 GJEARN COc1cc(Br)ccc1/N=C/c1cc(Br)ccc1O ZINC000102423445 522028871 /nfs/dbraw/zinc/02/88/71/522028871.db2.gz QGKRJBSYITYHGT-CAOOACKPSA-N 0 0 385.055 4.676 50 30 GJEARN CN(C)c1nc(/C=C\C(=O)c2ccc(F)cc2)c(Cl)n1-c1ccc(F)cc1 ZINC000096839634 522317359 /nfs/dbraw/zinc/31/73/59/522317359.db2.gz RHEFQPMYVBDQGW-QXMHVHEDSA-N 0 0 387.817 4.766 50 30 GJEARN CN[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C ZINC000019855207 522434974 /nfs/dbraw/zinc/43/49/74/522434974.db2.gz BPCQXVWZPZOKKC-AREMUKBSSA-N 0 0 381.475 4.985 50 30 GJEARN C[N@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccs1)O2 ZINC000020503206 523344389 /nfs/dbraw/zinc/34/43/89/523344389.db2.gz IZYDUKGRIQDCAW-NDENLUEZSA-N 0 0 377.465 4.702 50 30 GJEARN COc1ccc(/C=C2/CCC/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000033343381 523408992 /nfs/dbraw/zinc/40/89/92/523408992.db2.gz YOTDZZKBJHGVNA-BKHHGCLFSA-N 0 0 394.467 4.941 50 30 GJEARN COc1ccc(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3[nH]2)cc1 ZINC000032699292 523535626 /nfs/dbraw/zinc/53/56/26/523535626.db2.gz UVYCLUJAKPLRIT-RGEXLXHISA-N 0 0 399.406 4.903 50 30 GJEARN CN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000103712631 523674314 /nfs/dbraw/zinc/67/43/14/523674314.db2.gz REAJNDHTFZOCSS-QGVLPLFYSA-N 0 0 379.268 4.933 50 30 GJEARN COc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(C)c3)cc2[N+](=O)[O-])cc1 ZINC000001052253 523774334 /nfs/dbraw/zinc/77/43/34/523774334.db2.gz WCRGPDXJMDAWQA-OEAKJJBVSA-N 0 0 390.395 4.882 50 30 GJEARN COc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3)cc2[N+](=O)[O-])cc1 ZINC000001424887 523774653 /nfs/dbraw/zinc/77/46/53/523774653.db2.gz CLTXJOFVGJPOHY-HYARGMPZSA-N 0 0 376.368 4.573 50 30 GJEARN CCc1cccc(CC)c1NC(=O)CN1C[C@@H](C)S/C1=N/C1CCCCC1 ZINC000013140398 524068061 /nfs/dbraw/zinc/06/80/61/524068061.db2.gz DCFKXXAVYVHYGX-PXFSWQRTSA-N 0 0 387.593 4.876 50 30 GJEARN CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000021722174 524077184 /nfs/dbraw/zinc/07/71/84/524077184.db2.gz PNQROIOCAOBPFZ-NRFANRHFSA-N 0 0 393.462 4.782 50 30 GJEARN COc1ccccc1/C=C1\S/C(=N\c2ccccc2C(F)(F)F)NC1=O ZINC000013788268 524322467 /nfs/dbraw/zinc/32/24/67/524322467.db2.gz HIBIPDOQLNXDRW-GDNBJRDFSA-N 0 0 378.375 4.606 50 30 GJEARN COc1ccccc1NC=C1Nc2ccc(Br)c(Cl)c2C1=O ZINC000100296172 524533348 /nfs/dbraw/zinc/53/33/48/524533348.db2.gz UVEYSSMXIHLDOK-WQLSENKSSA-N 0 0 379.641 4.673 50 30 GJEARN COc1ccc(NC(=S)N/N=C/c2ccccc2OCc2ccccc2)cc1 ZINC000002597727 524663433 /nfs/dbraw/zinc/66/34/33/524663433.db2.gz FPYZHRFIIUJGFL-HZHRSRAPSA-N 0 0 391.496 4.595 50 30 GJEARN Cc1cc([O-])c(C[NH+]2CCCC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020648388 525317039 /nfs/dbraw/zinc/31/70/39/525317039.db2.gz SQQOTSFFQGFQNR-NDENLUEZSA-N 0 0 375.424 4.659 50 30 biogenic GJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3CC(C)C)cc1OC ZINC000020746029 525400825 /nfs/dbraw/zinc/40/08/25/525400825.db2.gz GQAUYQQKRWNSTM-HZPDHXFCSA-N 0 0 396.487 4.956 50 30 GJEARN Cc1c(/C=C2\C[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](O)CC[C@@H]5[C@H]4CC[C@H]3CC2=O)cnn1C ZINC000253505330 525519720 /nfs/dbraw/zinc/51/97/20/525519720.db2.gz HGOFOKBAWUKDED-WUNARCACSA-N 0 0 396.575 4.695 50 30 GJEARN COc1ccc2c(c1)OCC/C2=N/OC(=O)c1ccc(Oc2ccccc2)cc1 ZINC000004379941 525555973 /nfs/dbraw/zinc/55/59/73/525555973.db2.gz TUKFZMUKOQLYJP-FLFQWRMESA-N 0 0 389.407 4.831 50 30 GJEARN Cc1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1 ZINC000017180294 525970575 /nfs/dbraw/zinc/97/05/75/525970575.db2.gz MWGKLMRVOZHXHJ-GFMRDNFCSA-N 0 0 380.407 4.593 50 30 GJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1 ZINC000017160994 526026695 /nfs/dbraw/zinc/02/66/95/526026695.db2.gz GNJGXFWSKDZDRD-FQEVSTJZSA-N 0 0 391.398 4.506 50 30 GJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(F)c2)cc1 ZINC000006691025 526027510 /nfs/dbraw/zinc/02/75/10/526027510.db2.gz ZGFIBLMBTZKVQS-FQEVSTJZSA-N 0 0 391.398 4.506 50 30 GJEARN C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646514 526251378 /nfs/dbraw/zinc/25/13/78/526251378.db2.gz FYZNPPNUOODOIU-QZDMBBGESA-N 0 0 388.467 4.864 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccc(OCCC(C)C)c(OC)c2)SC1=S ZINC000016115601 526389141 /nfs/dbraw/zinc/38/91/41/526389141.db2.gz WVHOOWWVGKMXIM-ATVHPVEESA-N 0 0 377.531 4.507 50 30 GJEARN N#CC1(NC(=O)CSc2nc3ccccc3n2C2CCCCC2)CCCC1 ZINC000009366893 526437570 /nfs/dbraw/zinc/43/75/70/526437570.db2.gz RNKKKLGEGFIDER-UHFFFAOYSA-N 0 0 382.533 4.586 50 30 GJEARN C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1 ZINC000217674585 526663227 /nfs/dbraw/zinc/66/32/27/526663227.db2.gz FWCNBUOPZRGCBB-GOSISDBHSA-N 0 0 390.435 4.952 50 30 biogenic GJEARN Cc1noc2c1[C@@H](c1cccs1)C1=C(C[C@H](c3ccccc3O)CC1=O)N2 ZINC000020734229 526676451 /nfs/dbraw/zinc/67/64/51/526676451.db2.gz JEFKPYRKGZMBSC-FKIZINRSSA-N 0 0 378.453 4.708 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000102642482 526956427 /nfs/dbraw/zinc/95/64/27/526956427.db2.gz XHHCATJIMFTGOB-YDJIHCHBSA-N 0 0 391.373 4.591 50 30 GJEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1ccccc1Cl ZINC000013582652 527043948 /nfs/dbraw/zinc/04/39/48/527043948.db2.gz MACOJAMHJFIDRF-AWEZNQCLSA-N 0 0 395.709 4.564 50 30 GJEARN O=C1c2c(ccc(Br)c2Cl)NC1=CNc1ccc(F)cc1F ZINC000100833222 527119461 /nfs/dbraw/zinc/11/94/61/527119461.db2.gz ZPQZWOIIBFMFGM-WUXMJOGZSA-N 0 0 385.595 4.942 50 30 GJEARN O=C1c2cc(F)ccc2OCC/C1=C\c1ccc(OCc2cscn2)cc1 ZINC000096401488 527121612 /nfs/dbraw/zinc/12/16/12/527121612.db2.gz PZKMKFXTLGFIBW-OQLLNIDSSA-N 0 0 381.428 4.910 50 30 GJEARN C=CCn1c(C)cc(-c2csc(NC(=O)CCc3c(C)noc3C)n2)c1C ZINC000007777213 527292681 /nfs/dbraw/zinc/29/26/81/527292681.db2.gz NPIIFXKADSUZCO-UHFFFAOYSA-N 0 0 384.505 4.591 50 30 GJEARN O=[N+]([O-])c1ccc([C@@H]2CCCCC2N=Nc2cccc(Cl)n2)c([N+](=O)[O-])c1 ZINC000100475132 527376991 /nfs/dbraw/zinc/37/69/91/527376991.db2.gz PIMGVNZCKKSFDZ-SXPRPLFSSA-N 0 0 389.799 4.677 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccsc1 ZINC000001131485 528618335 /nfs/dbraw/zinc/61/83/35/528618335.db2.gz BOVYDHGEOMIYOX-LAUBAEHRSA-N 0 0 393.508 4.673 50 30 GJEARN Cc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2cccnc2)cc1C ZINC000046127356 570210527 /nfs/dbraw/zinc/21/05/27/570210527.db2.gz XNECECWUJMGIMP-UHFFFAOYSA-N 0 0 386.499 4.713 50 30 GJEARN O=S(=O)(N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccccc1 ZINC000000658138 570215018 /nfs/dbraw/zinc/21/50/18/570215018.db2.gz NCSZXYRDNRBJBP-RGVLZGJSSA-N 0 0 395.267 4.566 50 30 GJEARN N#Cc1c2c(sc1/N=C/c1ccc(I)s1)CCC2 ZINC000000712093 570219261 /nfs/dbraw/zinc/21/92/61/570219261.db2.gz NBFUDOAFKPNMST-FRKPEAEDSA-N 0 0 384.267 4.525 50 30 GJEARN COCCOc1ccc(C(=O)/C=C/c2ccc(OCc3cccnc3)cc2)cc1 ZINC000044027663 570229619 /nfs/dbraw/zinc/22/96/19/570229619.db2.gz RERGTJQIEGSIMW-AWNIVKPZSA-N 0 0 389.451 4.582 50 30 GJEARN Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1cccnc1 ZINC000001042702 570237936 /nfs/dbraw/zinc/23/79/36/570237936.db2.gz JAWACEOLZDTHCX-ZVBGSRNCSA-N 0 0 391.214 4.934 50 30 GJEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)Nc1cccc(Cl)c1 ZINC000012654347 570238168 /nfs/dbraw/zinc/23/81/68/570238168.db2.gz KBZOBKPSXPVDDN-UHFFFAOYSA-N 0 0 382.851 4.919 50 30 GJEARN CC[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000051366881 570238449 /nfs/dbraw/zinc/23/84/49/570238449.db2.gz TZMLSDXOSJFJPP-SGHGKNEPSA-N 0 0 389.883 4.723 50 30 GJEARN CCCC[C@H]1S/C(=N\N=C\c2ccccc2)N(Cc2ccc(F)cc2)C1=O ZINC000051367001 570238749 /nfs/dbraw/zinc/23/87/49/570238749.db2.gz GICNSIHFHINLAU-UHNOWLQGSA-N 0 0 383.492 4.850 50 30 GJEARN C=CCn1c2ccccc2nc1[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000013031011 570240298 /nfs/dbraw/zinc/24/02/98/570240298.db2.gz XBABXIXOEOZVDE-JOCHJYFZSA-N 0 0 381.479 4.936 50 30 GJEARN CC1=C[C@@H](c2ccccc2)N2N=C(NC(=O)C=Cc3ccc(Cl)cc3)NC2=N1 ZINC000001111813 570242801 /nfs/dbraw/zinc/24/28/01/570242801.db2.gz AUOOQGYZEJTKNY-PEKVBPLLSA-N 0 0 391.862 4.501 50 30 GJEARN C=CCc1ccccc1OC[C@@H](O)Cn1c2ccccc2nc1Cc1ccccc1 ZINC000015671401 570248717 /nfs/dbraw/zinc/24/87/17/570248717.db2.gz BIARCPXOPSHECZ-QFIPXVFZSA-N 0 0 398.506 4.796 50 30 GJEARN Cc1sc(-c2noc(C3CCC3)n2)cc1NC(=O)c1ccc(C#N)cc1F ZINC000085650248 570250049 /nfs/dbraw/zinc/25/00/49/570250049.db2.gz QVSYYJGPMGHHKY-UHFFFAOYSA-N 0 0 382.420 4.637 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cccc(Cl)c1 ZINC000001076959 570251179 /nfs/dbraw/zinc/25/11/79/570251179.db2.gz JBECKDHMLAWRHD-UHFFFAOYSA-N 0 0 399.903 4.768 50 30 GJEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O ZINC000001146772 570251340 /nfs/dbraw/zinc/25/13/40/570251340.db2.gz GIXCTTODPQKGPP-KGENOOAVSA-N 0 0 386.476 4.917 50 30 GJEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cnccn1 ZINC000002397407 570253208 /nfs/dbraw/zinc/25/32/08/570253208.db2.gz DTIOGSCIMVENIB-UHFFFAOYSA-N 0 0 378.288 4.520 50 30 GJEARN COc1ccccc1N1CCN(/N=C/c2cccc(Oc3ccccc3)c2)CC1 ZINC000001743322 570267730 /nfs/dbraw/zinc/26/77/30/570267730.db2.gz ROULWRMXSWNHGI-NCELDCMTSA-N 0 0 387.483 4.644 50 30 GJEARN C=C[C@]1(C)C[C@@H](OCSC)[C@]2(C)[C@@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)C1=O ZINC000257356055 570274163 /nfs/dbraw/zinc/27/41/63/570274163.db2.gz FKUKSHQFNUQHEW-BWYXQDEFSA-N 0 0 378.578 4.895 50 30 GJEARN COCCN1C(=O)/C(=C/c2ccccc2OC(C)C)S/C1=N\c1ccccc1 ZINC000002141763 570275828 /nfs/dbraw/zinc/27/58/28/570275828.db2.gz SXJNRVUGUFUJTF-BLFRMDKKSA-N 0 0 396.512 4.724 50 30 GJEARN CC/N=C1/S/C(=C/c2ccc(N3Cc4ccccc4C3)cc2)C(=O)N1CC ZINC000005764716 570276264 /nfs/dbraw/zinc/27/62/64/570276264.db2.gz LXAYHSDRNJLGRR-SAPPFYIZSA-N 0 0 377.513 4.519 50 30 GJEARN O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1F ZINC000002152062 570276531 /nfs/dbraw/zinc/27/65/31/570276531.db2.gz MBNDKRZOMXXXIQ-UHFFFAOYSA-N 0 0 383.238 4.932 50 30 GJEARN C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000100152550 570311175 /nfs/dbraw/zinc/31/11/75/570311175.db2.gz HHUZEGXVVUZZPD-VWFLXZPHSA-N 0 0 388.467 4.849 50 30 GJEARN Clc1ccc(COc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1 ZINC000002977247 570321642 /nfs/dbraw/zinc/32/16/42/570321642.db2.gz QJCGUJFZAZMARY-QPJQQBGISA-N 0 0 381.650 4.700 50 30 GJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 ZINC000002990557 570323649 /nfs/dbraw/zinc/32/36/49/570323649.db2.gz UKMMQQFWOBARKN-OAQYLSRUSA-N 0 0 381.516 4.942 50 30 GJEARN N#Cc1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000006220732 570343981 /nfs/dbraw/zinc/34/39/81/570343981.db2.gz SQFOKRCELGOREJ-OVCLIPMQSA-N 0 0 390.411 4.983 50 30 GJEARN CC(C)(C)C(=O)[C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000035366080 570344399 /nfs/dbraw/zinc/34/43/99/570344399.db2.gz AVMNBUDOFJBVKZ-ZCNNSNEGSA-N 0 0 387.508 4.890 50 30 GJEARN CC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccccc1F ZINC000004869772 570351619 /nfs/dbraw/zinc/35/16/19/570351619.db2.gz RXTOYZWXQSFLSG-SMIHKQSGSA-N 0 0 395.474 4.533 50 30 GJEARN N=C(Nc1nc(C(F)(F)F)cc(C(F)(F)F)n1)Nc1cccc2ccccc21 ZINC000005932528 570353582 /nfs/dbraw/zinc/35/35/82/570353582.db2.gz GPUJSAQRCXKHRX-UHFFFAOYSA-N 0 0 399.298 4.726 50 30 GJEARN C[C@H]1S/C(=N\N=C\c2cccs2)N(Cc2cccc3ccccc32)C1=O ZINC000004898910 570358718 /nfs/dbraw/zinc/35/87/18/570358718.db2.gz JTIXOKHHQDAOMG-LZKUZYFISA-N 0 0 379.510 4.755 50 30 GJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000006294496 570364371 /nfs/dbraw/zinc/36/43/71/570364371.db2.gz ILURQYJOMAKTOE-JOCHJYFZSA-N 0 0 399.446 4.868 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(F)cc2)C[C@H]1c1c(F)cccc1Cl ZINC000004918449 570365778 /nfs/dbraw/zinc/36/57/78/570365778.db2.gz OONMRNPSQBMJQL-MGPUTAFESA-N 0 0 390.813 4.938 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000012347772 570365843 /nfs/dbraw/zinc/36/58/43/570365843.db2.gz LUPBKCVPBVUICE-IBGZPJMESA-N 0 0 385.467 4.983 50 30 GJEARN CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118921935 570368111 /nfs/dbraw/zinc/36/81/11/570368111.db2.gz ZZCLFVCHZVPTRZ-KFRBJSFYSA-N 0 0 396.575 4.869 50 30 GJEARN C=CCc1cccc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c(=O)oc21 ZINC000006317534 570377092 /nfs/dbraw/zinc/37/70/92/570377092.db2.gz UNVTYNXSVRJTKL-UHFFFAOYSA-N 0 0 391.320 4.932 50 30 GJEARN COc1cc([C@H](C#N)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)ccc1O ZINC000004558010 570384775 /nfs/dbraw/zinc/38/47/75/570384775.db2.gz LDPSJDUBOPDQBV-VXKWHMMOSA-N 0 0 383.451 4.817 50 30 GJEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)cc1)Nc1ccccc1-2 ZINC000002874314 570395686 /nfs/dbraw/zinc/39/56/86/570395686.db2.gz GGIRNWQBVSDTFF-IBGZPJMESA-N 0 0 392.484 4.719 50 30 GJEARN O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N\c2nccs2)N1c1ccccc1 ZINC000004747115 570402137 /nfs/dbraw/zinc/40/21/37/570402137.db2.gz DWWSLGLNUKOQNA-BWORXHKJSA-N 0 0 383.473 4.661 50 30 GJEARN COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1OC ZINC000040139570 570409832 /nfs/dbraw/zinc/40/98/32/570409832.db2.gz LCCQZYJSKDJKFL-XYOKQWHBSA-N 0 0 375.424 4.574 50 30 GJEARN C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\C(=O)Nc1ccccc1 ZINC000035682898 570413716 /nfs/dbraw/zinc/41/37/16/570413716.db2.gz DAFMJLZBFBWVCX-LNVKXUELSA-N 0 0 379.485 4.934 50 30 GJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000005061270 570427610 /nfs/dbraw/zinc/42/76/10/570427610.db2.gz BBHGGBHZYBZFRX-OAQYLSRUSA-N 0 0 387.410 4.604 50 30 GJEARN CO/N=C1\C[C@@H](CC(C)C)Cc2nnc(-c3ccc(Br)cc3)cc21 ZINC000005188676 570430924 /nfs/dbraw/zinc/43/09/24/570430924.db2.gz PLUOYEXHQCXQIK-CKZKCJOCSA-N 0 0 388.309 4.865 50 30 GJEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(O)=C(C(=O)C(F)(F)F)C[C@@]43C)[C@H]1CC[C@@H]2O ZINC000253497662 570444542 /nfs/dbraw/zinc/44/45/42/570444542.db2.gz BWGNYJIVUBXYQL-DCIIKRCQSA-N 0 0 384.438 4.864 50 30 GJEARN Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)C1=O ZINC000253534554 570445390 /nfs/dbraw/zinc/44/53/90/570445390.db2.gz WEMMMOPGBRUKBZ-UDWYXCNRSA-N 0 0 392.543 4.823 50 30 GJEARN N#Cc1cccc(S(=O)(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)c1 ZINC000072275407 570460500 /nfs/dbraw/zinc/46/05/00/570460500.db2.gz RQJYKISYZWJWQS-UHFFFAOYSA-N 0 0 397.887 4.625 50 30 GJEARN C[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)[C@H](C)C1 ZINC000252625426 570479047 /nfs/dbraw/zinc/47/90/47/570479047.db2.gz QJPIVVWFQDOUMI-HUUCEWRRSA-N 0 0 397.435 4.574 50 30 GJEARN COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O[C@@H](C)C#N)cc1 ZINC000006585167 570483997 /nfs/dbraw/zinc/48/39/97/570483997.db2.gz MPQDYPMQZAVKAZ-XOAFGZPJSA-N 0 0 384.435 4.799 50 30 GJEARN O=C1C[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000006819492 570495504 /nfs/dbraw/zinc/49/55/04/570495504.db2.gz ATHZXWFSPZNSGM-CZUORRHYSA-N 0 0 386.278 4.998 50 30 GJEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc1 ZINC000005215730 570512643 /nfs/dbraw/zinc/51/26/43/570512643.db2.gz FSKMXHLPHHQGGW-MTJSOVHGSA-N 0 0 390.366 4.670 50 30 GJEARN N#Cc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(cccc3F)s2)cc1 ZINC000005264941 570532470 /nfs/dbraw/zinc/53/24/70/570532470.db2.gz GBZJIVICPBCQKK-UHFFFAOYSA-N 0 0 388.427 4.549 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1ccccc1 ZINC000009088633 570548432 /nfs/dbraw/zinc/54/84/32/570548432.db2.gz LILDHWLKMFJNRO-HXUWFJFHSA-N 0 0 386.455 4.583 50 30 GJEARN C=C1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O ZINC000005383410 570570310 /nfs/dbraw/zinc/57/03/10/570570310.db2.gz XSNMCQGNVPSIQM-ZUYVPRDGSA-N 0 0 384.516 4.575 50 30 GJEARN COc1ccc(C(=O)CSc2nc(-c3ccc(OC)cc3)ccc2C#N)cc1 ZINC000033011196 570623200 /nfs/dbraw/zinc/62/32/00/570623200.db2.gz IMUVSZHDKUGRTN-UHFFFAOYSA-N 0 0 390.464 4.612 50 30 GJEARN Cc1cccc(/N=C2/NC(=O)/C(=C/c3ccc(Br)cc3)S2)c1C ZINC000005551186 570632256 /nfs/dbraw/zinc/63/22/56/570632256.db2.gz NOANUBJMKTXYQA-YBEGLDIGSA-N 0 0 387.302 4.958 50 30 GJEARN c1sc2ncnc(N=NCc3cnc4ccccc4n3)c2c1-c1ccccc1 ZINC000005562305 570648917 /nfs/dbraw/zinc/64/89/17/570648917.db2.gz QYJVOUUDRJFYFG-OPEKNORGSA-N 0 0 382.452 4.748 50 30 GJEARN CCOc1ccc2c(c1C)O/C(=C/c1cn(CC)c3ccc(OC)cc13)C2=O ZINC000008991460 570684284 /nfs/dbraw/zinc/68/42/84/570684284.db2.gz GCGYCBPZQRCUER-SRZZPIQSSA-N 0 0 377.440 4.993 50 30 GJEARN COc1cc(CN=Nc2nc(-c3ccc(C)cc3)cs2)cc(OC)c1OC ZINC000016662966 570695576 /nfs/dbraw/zinc/69/55/76/570695576.db2.gz ZNPPZJDWWVMMTF-SRZZPIQSSA-N 0 0 383.473 4.590 50 30 GJEARN CCOc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000072332395 570705538 /nfs/dbraw/zinc/70/55/38/570705538.db2.gz OTSPZIIVOAOKEZ-LJQANCHMSA-N 0 0 382.460 4.591 50 30 GJEARN Cn1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cn1 ZINC000006925516 570707279 /nfs/dbraw/zinc/70/72/79/570707279.db2.gz ZPLGVJAQHZIOKB-FNORWQNLSA-N 0 0 377.227 4.795 50 30 GJEARN C[C@H](c1nnc(SCc2ccccc2C#N)n1-c1ccc(Cl)cc1)N(C)C ZINC000007015731 570741552 /nfs/dbraw/zinc/74/15/52/570741552.db2.gz MANXDLGTLNPTDS-CQSZACIVSA-N 0 0 397.935 4.707 50 30 GJEARN CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000169692256 570784868 /nfs/dbraw/zinc/78/48/68/570784868.db2.gz GKPQKDCKSSZERD-ZLNRFVROSA-N 0 0 397.902 4.739 50 30 GJEARN CC(C)(C)OC(=O)Nc1ccc(CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1 ZINC000032755372 570797801 /nfs/dbraw/zinc/79/78/01/570797801.db2.gz MOHPKAPEDPARMT-UHFFFAOYSA-N 0 0 385.851 4.740 50 30 GJEARN C=CCN(C(=O)c1ccc(NC(=O)OC)cc1)c1nc(-c2ccccc2)cs1 ZINC000032765652 570802871 /nfs/dbraw/zinc/80/28/71/570802871.db2.gz ZPJIAZVZGQWADR-UHFFFAOYSA-N 0 0 393.468 4.821 50 30 GJEARN CC1(C)CC2=C(C(=O)C1)[C@@H](C1C(=O)CC(C)(C)CC1=O)[C@H](c1ccccc1)O2 ZINC000137118441 570804192 /nfs/dbraw/zinc/80/41/92/570804192.db2.gz JZMMUIUVNSXVDY-YADHBBJMSA-N 0 0 380.484 4.592 50 30 GJEARN CCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)nn1-c1ccc(C#N)cc1 ZINC000034907296 570808256 /nfs/dbraw/zinc/80/82/56/570808256.db2.gz FZRGCOFBXRCVSA-UHFFFAOYSA-N 0 0 384.361 4.577 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1ccccc1[N+](=O)[O-])OCO3 ZINC000018197431 570809029 /nfs/dbraw/zinc/80/90/29/570809029.db2.gz IHZCNGIYKFKUTM-HXUWFJFHSA-N 0 0 392.411 4.524 50 30 GJEARN O=C1/C(=C\c2ccc(O)cc2)S/C(=N/c2ccccc2)N1Cc1ccco1 ZINC000018246980 570812005 /nfs/dbraw/zinc/81/20/05/570812005.db2.gz IDLTVWNJYIPTEI-HNPUNDFXSA-N 0 0 376.437 4.789 50 30 GJEARN CCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N(CC)CC)cc3)S2)cc1 ZINC000018255046 570812405 /nfs/dbraw/zinc/81/24/05/570812405.db2.gz YDCSKGWSPPGTQN-HMMYKYKNSA-N 0 0 379.529 4.987 50 30 GJEARN Cc1cccc(NC(=S)N/N=C2\CC3(CCCCC3)Oc3ccc(O)cc32)c1 ZINC000004669190 570813521 /nfs/dbraw/zinc/81/35/21/570813521.db2.gz PWOBARZNHJDETK-LYBHJNIJSA-N 0 0 395.528 4.877 50 30 GJEARN CN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N/c1ccc(F)cc1 ZINC000101735897 570831814 /nfs/dbraw/zinc/83/18/14/570831814.db2.gz BXTMLIZSRJPIBF-XMFNYGHISA-N 0 0 393.443 4.556 50 30 GJEARN O=C(NC1=CC(=C2Nc3ccccc3S2)C(=O)C=C1)c1ccccc1Cl ZINC000103481106 570884893 /nfs/dbraw/zinc/88/48/93/570884893.db2.gz HDFBMCOZDMIHQX-ZHZULCJRSA-N 0 0 380.856 4.522 50 30 GJEARN Cc1cccc2c1OCC/C(=C\c1cccc(NC(=O)C(F)(F)F)c1)C2=O ZINC000071794775 570893682 /nfs/dbraw/zinc/89/36/82/570893682.db2.gz PRPDOMCORCQJNU-GXDHUFHOSA-N 0 0 375.346 4.545 50 30 GJEARN C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1cccc(C#N)c1 ZINC000032900321 570894594 /nfs/dbraw/zinc/89/45/94/570894594.db2.gz XRUOUSQDZMQSCC-QGZVFWFLSA-N 0 0 383.451 4.644 50 30 GJEARN N#Cc1ccc(-c2ccc(F)cc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O ZINC000013574058 570898834 /nfs/dbraw/zinc/89/88/34/570898834.db2.gz ZKOSSBCCGJJMHA-UHFFFAOYSA-N 0 0 379.372 4.631 50 30 GJEARN COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2OC)c1C#N ZINC000001232523 570899071 /nfs/dbraw/zinc/89/90/71/570899071.db2.gz PHFYFPGATSAJJC-UHFFFAOYSA-N 0 0 390.464 4.561 50 30 GJEARN CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@@]34CCO4)[C@@H]12 ZINC000250759859 570902886 /nfs/dbraw/zinc/90/28/86/570902886.db2.gz QICBLZXMSFTNCM-PXZFESRASA-N 0 0 388.573 4.936 50 30 biogenic GJEARN C=C1C[C@@H]2[C@H]3CC(=C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O ZINC000004026394 570904980 /nfs/dbraw/zinc/90/49/80/570904980.db2.gz WJFDQNDYQVFWKP-WHOGZOBZSA-N 0 0 396.527 4.741 50 30 biogenic GJEARN N#Cc1cn(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc12 ZINC000051319171 570911702 /nfs/dbraw/zinc/91/17/02/570911702.db2.gz GWEZKAXEFPQZFY-UHFFFAOYSA-N 0 0 377.753 4.824 50 30 GJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(Br)cc3F)sc2C1 ZINC000004070196 570928508 /nfs/dbraw/zinc/92/85/08/570928508.db2.gz IPSRPFNIQNOYIT-VIFPVBQESA-N 0 0 393.281 4.898 50 30 GJEARN C[C@H]1CCc2sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c(C#N)c2C1 ZINC000004072658 570929751 /nfs/dbraw/zinc/92/97/51/570929751.db2.gz PEYCYNNPYGPVFD-VIFPVBQESA-N 0 0 375.837 4.558 50 30 GJEARN Cc1ccc(S(=O)(=O)N=C(Nc2cc(C)c(O)cc2C)c2ccccc2)cc1 ZINC000016739897 570932088 /nfs/dbraw/zinc/93/20/88/570932088.db2.gz ITCLBVOWCYRLOF-UHFFFAOYSA-N 0 0 394.496 4.565 50 30 GJEARN CCOC(=O)c1sc(N=NCc2ccccc2OCc2ccccc2)nc1C ZINC000252477643 570965674 /nfs/dbraw/zinc/96/56/74/570965674.db2.gz SAIHHIAREVOTMY-UHFFFAOYSA-N 0 0 395.484 4.653 50 30 GJEARN C=C(Br)CNC(=O)c1sc(-c2ccco2)nc1-c1ccccc1 ZINC000058368420 570984158 /nfs/dbraw/zinc/98/41/58/570984158.db2.gz HURAFVGDNAZMEJ-UHFFFAOYSA-N 0 0 389.274 4.709 50 30 GJEARN C=CCn1cc(-c2c(-c3ccccc3)ncn2CC(=O)Nc2ccccc2C)cn1 ZINC000065403817 571000618 /nfs/dbraw/zinc/00/06/18/571000618.db2.gz KQBQLBVUBQBCDG-UHFFFAOYSA-N 0 0 397.482 4.547 50 30 GJEARN CC(C)c1ccc(NC(=NC(=O)c2cccc(F)c2)NCc2ccncc2)cc1 ZINC000045939910 571001418 /nfs/dbraw/zinc/00/14/18/571001418.db2.gz VXKNSJUKEQDDFY-UHFFFAOYSA-N 0 0 390.462 4.742 50 30 GJEARN CN(C)N1C(=O)C[C@H](c2cccc(Cl)c2)C2=C1C[C@H](c1ccccc1)CC2=O ZINC000001430124 571002066 /nfs/dbraw/zinc/00/20/66/571002066.db2.gz GEDIGHQFKFPADZ-PKOBYXMFSA-N 0 0 394.902 4.533 50 30 GJEARN CCN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=Nc1ccc(OC)cc1 ZINC000252603608 571006648 /nfs/dbraw/zinc/00/66/48/571006648.db2.gz FSMIYYKWAHGNHG-RZZJTRJGSA-N 0 0 388.876 4.678 50 30 GJEARN O=[N+]([O-])c1cc2c(cc1C=Nc1ccc3[nH]c(-c4ccccc4)nc3c1)OCO2 ZINC000252619971 571025624 /nfs/dbraw/zinc/02/56/24/571025624.db2.gz LVEKDPDJLKWBHL-UHFFFAOYSA-N 0 0 386.367 4.617 50 30 GJEARN Cc1ccc(-c2cc(C(=O)Nc3ccc(CC#N)cc3)c3c(C)noc3n2)s1 ZINC000012780937 571034311 /nfs/dbraw/zinc/03/43/11/571034311.db2.gz YWWXEEQMXZQCPF-UHFFFAOYSA-N 0 0 388.452 4.887 50 30 GJEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1C1CCCCC1 ZINC000007778947 571036646 /nfs/dbraw/zinc/03/66/46/571036646.db2.gz VXKJAPBOQNMMOV-INIZCTEOSA-N 0 0 396.560 4.582 50 30 GJEARN C=CCOc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC ZINC000007699624 571046238 /nfs/dbraw/zinc/04/62/38/571046238.db2.gz ADEATUVFONTVDD-RVDMUPIBSA-N 0 0 394.858 4.568 50 30 GJEARN COc1ccc(-c2csc(C(C#N)=NNc3ccc(C)cc3C)n2)cc1OC ZINC000004175519 230833045 /nfs/dbraw/zinc/83/30/45/230833045.db2.gz VXINRKUPFGWNJA-UQQQWYQISA-N 0 0 392.484 4.784 50 30 GJEARN O=C(O/N=C1\C[C@@H](c2ccccc2)Oc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000096803806 231001390 /nfs/dbraw/zinc/00/13/90/231001390.db2.gz LKGNXHWGVBILTA-VWXXCCROSA-N 0 0 388.379 4.680 50 30 GJEARN Cn1c2ccccc2[nH]c1=NNC(=O)C1(c2cccc(C(F)(F)F)c2)CCC1 ZINC000328592093 231045725 /nfs/dbraw/zinc/04/57/25/231045725.db2.gz ZVTXQQZMFFSZBS-UHFFFAOYSA-N 0 0 388.393 4.997 50 30 GJEARN O/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1 ZINC000013108581 210051623 /nfs/dbraw/zinc/05/16/23/210051623.db2.gz GGVNHOQVKLJMLN-CAOOACKPSA-N 0 0 385.055 4.599 50 30 GJEARN C[C@H]1C(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C(=O)N1c1ccccc1 ZINC000012775223 210007253 /nfs/dbraw/zinc/00/72/53/210007253.db2.gz KSMGYIBMWAUAPG-KRWDZBQOSA-N 0 0 381.435 4.583 50 30 GJEARN CCn1c2ccccc2c2cc(C=NN3C(=S)N=NC3c3ccccn3)ccc21 ZINC000005809738 209615734 /nfs/dbraw/zinc/61/57/34/209615734.db2.gz RBCGCPHRMXILTP-ZVHZXABRSA-N 0 0 398.495 4.639 50 30 GJEARN Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccnc2)cc1 ZINC000002450729 209365615 /nfs/dbraw/zinc/36/56/15/209365615.db2.gz CURHOWZXBPGXSN-UHFFFAOYSA-N 0 0 383.480 4.802 50 30 GJEARN N#Cc1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCCCC2 ZINC000002767770 209383697 /nfs/dbraw/zinc/38/36/97/209383697.db2.gz SYVXJANTGZNFTC-UHFFFAOYSA-N 0 0 378.453 4.637 50 30 GJEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC#N)n2)cc1 ZINC000002270708 209353317 /nfs/dbraw/zinc/35/33/17/209353317.db2.gz YJDZIBBOCVYJRI-UHFFFAOYSA-N 0 0 387.464 4.920 50 30 GJEARN Cc1ccc(Oc2cc(C#N)c3ccccc3n2)c(-n2nc3ccccc3n2)c1 ZINC000002248654 209352965 /nfs/dbraw/zinc/35/29/65/209352965.db2.gz MUDOFSZHSMXPAC-UHFFFAOYSA-N 0 0 377.407 4.941 50 30 GJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)COc3ccccc3F)sc2C1 ZINC000001431922 209328031 /nfs/dbraw/zinc/32/80/31/209328031.db2.gz VKZHQUSZXZFGSG-CYBMUJFWSA-N 0 0 386.492 4.927 50 30 GJEARN CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccccc3)C3=C2CCCC3=O)s1 ZINC000001445788 209327866 /nfs/dbraw/zinc/32/78/66/209327866.db2.gz YGMCTIUIJGEXTE-AWEZNQCLSA-N 0 0 399.541 4.566 50 30 GJEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000752588 209264208 /nfs/dbraw/zinc/26/42/08/209264208.db2.gz XJULEVNYCXJMAC-UHFFFAOYSA-N 0 0 396.483 4.801 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000000719749 209261974 /nfs/dbraw/zinc/26/19/74/209261974.db2.gz MRWBTWFATINAKT-QUCCMNQESA-N 0 0 399.284 4.768 50 30 GJEARN CC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3ccccc3)c(C#N)cc2C1 ZINC000000689541 209261115 /nfs/dbraw/zinc/26/11/15/209261115.db2.gz YIYRQLDTVZDTAA-QGZVFWFLSA-N 0 0 379.529 4.835 50 30 GJEARN N#C[C@@]1(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2C=CN1C(=O)c1ccccc1 ZINC000000707820 209260355 /nfs/dbraw/zinc/26/03/55/209260355.db2.gz LRPFWRQKJHEXER-DEOSSOPVSA-N 0 0 395.418 4.683 50 30 GJEARN Cc1nn(-c2ccccn2)c2c1C(=O)C(=CNc1cccc(C(F)(F)F)c1)CC2 ZINC000000643828 209254083 /nfs/dbraw/zinc/25/40/83/209254083.db2.gz HLJWGGKLGXPORZ-WYMLVPIESA-N 0 0 398.388 4.719 50 30 GJEARN C=C(C)COc1ccc(-c2onc(C)c2-c2ccc(OC)c(OC)c2)c(O)c1 ZINC000006755178 209233082 /nfs/dbraw/zinc/23/30/82/209233082.db2.gz RKHJHOWUUPRDTL-UHFFFAOYSA-N 0 0 381.428 4.995 50 30 GJEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O ZINC000005186590 209230856 /nfs/dbraw/zinc/23/08/56/209230856.db2.gz JZXAESKBKJKTKB-HLGUWXJESA-N 0 0 393.222 4.550 50 30 GJEARN C=C(C)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2OCC)C1 ZINC000004385049 203754205 /nfs/dbraw/zinc/75/42/05/203754205.db2.gz MATMJCUZTOBSND-QGZVFWFLSA-N 0 0 375.472 4.532 50 30 GJEARN C=CCOc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1 ZINC000002087092 203778619 /nfs/dbraw/zinc/77/86/19/203778619.db2.gz FBVKONCJWJJTOS-LJQANCHMSA-N 0 0 392.484 4.719 50 30 GJEARN C=CCc1cc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc(OC)c1O ZINC000001160116 203778783 /nfs/dbraw/zinc/77/87/83/203778783.db2.gz GZGZPUHKORPDFQ-PDGQHHTCSA-N 0 0 397.521 4.844 50 30 GJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)cc1 ZINC000005009825 203825105 /nfs/dbraw/zinc/82/51/05/203825105.db2.gz OLDVXQAGIXGXAO-XKZIYDEJSA-N 0 0 386.403 4.668 50 30 biogenic GJEARN CC(=O)Nc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n42)CCC3)cc1 ZINC000000788002 203853676 /nfs/dbraw/zinc/85/36/76/203853676.db2.gz YTDJZUYCPUAVAO-UHFFFAOYSA-N 0 0 381.439 4.550 50 30 GJEARN COc1cccc(C(=O)CSc2nc(C)cc(-c3cccs3)c2C#N)c1 ZINC000001126037 203886486 /nfs/dbraw/zinc/88/64/86/203886486.db2.gz ITNMURSLACWBMA-UHFFFAOYSA-N 0 0 380.494 4.974 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000003102153 203986115 /nfs/dbraw/zinc/98/61/15/203986115.db2.gz IOGIAMAMKNYQOS-SFHVURJKSA-N 0 0 390.439 4.759 50 30 GJEARN CCOc1ccc([C@@H]2C(C(=O)C(C)(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000003135170 203988372 /nfs/dbraw/zinc/98/83/72/203988372.db2.gz LPNJCMLABFXSDO-SFHVURJKSA-N 0 0 397.515 4.628 50 30 GJEARN FC(F)(F)c1ccccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000002706365 203956796 /nfs/dbraw/zinc/95/67/96/203956796.db2.gz FAAQSNGKDPHGSA-ZVBGSRNCSA-N 0 0 382.798 4.788 50 30 GJEARN N#Cc1cc([N+](=O)[O-])ccc1NCCc1csc(-c2cccc(Cl)c2)n1 ZINC000004051071 204025235 /nfs/dbraw/zinc/02/52/35/204025235.db2.gz XWGCJTHDTKHJBD-UHFFFAOYSA-N 0 0 384.848 4.898 50 30 GJEARN N#CC(=NNc1ccccc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000004175366 204030527 /nfs/dbraw/zinc/03/05/27/204030527.db2.gz JSVPZBCGDXPPHE-PXLXIMEGSA-N 0 0 383.820 4.711 50 30 GJEARN COc1ccc(C2=NN([C@@H](C#N)c3ccccc3O)[C@H](c3ccccc3)C2)cc1 ZINC000004178203 204031503 /nfs/dbraw/zinc/03/15/03/204031503.db2.gz BCIUBXDTQNXTMB-GOTSBHOMSA-N 0 0 383.451 4.817 50 30 GJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(C)ccc1C ZINC000004189220 204032184 /nfs/dbraw/zinc/03/21/84/204032184.db2.gz IVAFCTRTNBKATM-PDXHDDNESA-N 0 0 390.483 4.534 50 30 GJEARN C[C@@H](C#N)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@H](C)C3 ZINC000004241960 204034007 /nfs/dbraw/zinc/03/40/07/204034007.db2.gz ITEIDPMMQAHMQV-RYUDHWBXSA-N 0 0 399.516 4.715 50 30 GJEARN Cc1ccc([C@H]2C3C(=O)C[C@@H](c4cccc(Cl)c4)CC3=Nc3ncnn32)cc1 ZINC000004776974 204074587 /nfs/dbraw/zinc/07/45/87/204074587.db2.gz OGJTXNCTVAXMDO-KKSFZXQISA-N 0 0 390.874 4.656 50 30 GJEARN O=C1C[C@@H](c2c(F)cccc2Cl)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914426 204090858 /nfs/dbraw/zinc/09/08/58/204090858.db2.gz PFAUTEKXNSKOGV-JSGCOSHPSA-N 0 0 387.813 4.623 50 30 GJEARN CCN1C(=O)/C(=C\c2cc3c(cc2C)OCO3)S/C1=N\c1cc(C)ccc1C ZINC000004664484 204061075 /nfs/dbraw/zinc/06/10/75/204061075.db2.gz OKTLDICZGBRMSO-YIUZENNJSA-N 0 0 394.496 4.964 50 30 GJEARN CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N\c1ccc(C)cc1 ZINC000004672070 204061950 /nfs/dbraw/zinc/06/19/50/204061950.db2.gz JUQDQJQGQGJCOE-NFYBBCHUSA-N 0 0 382.485 4.636 50 30 GJEARN Cc1ccc([C@H]2c3c(C)nn(-c4ccc(F)cc4)c3NC3=C2C(=O)CCC3)o1 ZINC000005751337 204149769 /nfs/dbraw/zinc/14/97/69/204149769.db2.gz GXOHTWNJGQZCMV-NRFANRHFSA-N 0 0 377.419 4.786 50 30 GJEARN N#Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c(F)c1 ZINC000005427204 204131457 /nfs/dbraw/zinc/13/14/57/204131457.db2.gz VFTVZZCNEZEYRR-UHFFFAOYSA-N 0 0 392.777 4.806 50 30 GJEARN O=C1CCCC2=C1[C@H](c1ccc(F)cc1)C=C1c3cc4c(cc3CCN12)OCO4 ZINC000005451173 204132890 /nfs/dbraw/zinc/13/28/90/204132890.db2.gz XAKZPVHZWZPAGQ-SFHVURJKSA-N 0 0 389.426 4.558 50 30 GJEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccccc2)C1=O ZINC000006489671 204179728 /nfs/dbraw/zinc/17/97/28/204179728.db2.gz LAPPTZGEDRSWIQ-WJDWOHSUSA-N 0 0 385.872 4.884 50 30 GJEARN COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O[C@H](C)C#N)cc1 ZINC000006586777 204184805 /nfs/dbraw/zinc/18/48/05/204184805.db2.gz MPQDYPMQZAVKAZ-OVGFGYAMSA-N 0 0 384.435 4.799 50 30 GJEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)ccc1N1CCCCC1 ZINC000006586392 204185075 /nfs/dbraw/zinc/18/50/75/204185075.db2.gz FXKMWCZAVYQZPA-HNNXBMFYSA-N 0 0 383.879 4.608 50 30 GJEARN N#Cc1ccc(CSc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000006638356 204188391 /nfs/dbraw/zinc/18/83/91/204188391.db2.gz QZOXZERQJYAYOE-UHFFFAOYSA-N 0 0 388.448 4.832 50 30 GJEARN CC[C@H](CNC(=O)[C@@H](C)Sc1nc(C)c(C)c(C)c1C#N)c1ccccc1 ZINC000007223800 204235884 /nfs/dbraw/zinc/23/58/84/204235884.db2.gz HNOIZMXJHUZGGS-QZTJIDSGSA-N 0 0 381.545 4.669 50 30 GJEARN COc1cc(/C=C2/C(=O)c3ccccc3O[C@@H]2c2ccccc2)cc(OC)c1O ZINC000007744767 204249038 /nfs/dbraw/zinc/24/90/38/204249038.db2.gz DXRWKXRUYSYECY-IDJAJCJQSA-N 0 0 388.419 4.809 50 30 GJEARN Cc1cc2cc(CNC(=S)Nc3ccc(OC(F)F)cc3)ccc2n1C ZINC000008685198 204282845 /nfs/dbraw/zinc/28/28/45/204282845.db2.gz SNHWHOKBKRPCJE-UHFFFAOYSA-N 0 0 375.444 4.986 50 30 aggregator GJEARN C#CCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C1=O ZINC000001150767 209169523 /nfs/dbraw/zinc/16/95/23/209169523.db2.gz BYVIFFANVONOLN-PDGQHHTCSA-N 0 0 383.856 4.589 50 30 GJEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3 ZINC000001888145 209168743 /nfs/dbraw/zinc/16/87/43/209168743.db2.gz YIURHSXXTMZNHF-UHFFFAOYSA-N 0 0 398.553 4.885 50 30 GJEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)C1=O ZINC000001167582 209168435 /nfs/dbraw/zinc/16/84/35/209168435.db2.gz VELBCCKOMAPNSX-WOJGMQOQSA-N 0 0 384.888 4.725 50 30 GJEARN C=CCOc1ccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1OCC ZINC000002081170 209168390 /nfs/dbraw/zinc/16/83/90/209168390.db2.gz RQARMSPEYGVGBL-SFQUDFHCSA-N 0 0 383.831 4.648 50 30 GJEARN C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCC3 ZINC000000630238 209165997 /nfs/dbraw/zinc/16/59/97/209165997.db2.gz ANEUBQIMGDFSON-UHFFFAOYSA-N 0 0 389.571 4.580 50 30 GJEARN O=C(C#Cc1ccccc1)N1CCc2c3ccccc3[nH]c2[C@H]1c1ccccc1F ZINC000012302879 209164815 /nfs/dbraw/zinc/16/48/15/209164815.db2.gz DTGGTFFDRXAZMV-AREMUKBSSA-N 0 0 394.449 4.833 50 30 GJEARN N#Cc1ccccc1-c1ccc(COC(=O)c2cncc(Br)c2)cc1 ZINC000022414898 204781426 /nfs/dbraw/zinc/78/14/26/204781426.db2.gz SXBBEJRJSSEECN-UHFFFAOYSA-N 0 0 393.240 4.740 50 30 GJEARN N#Cc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2cccc(C(F)(F)F)c2)cc1 ZINC000036365035 205013919 /nfs/dbraw/zinc/01/39/19/205013919.db2.gz AIERGUXKESERQK-MRXNPFEDSA-N 0 0 382.345 4.886 50 30 GJEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](C)c1cccc(OC(C)C)c1 ZINC000040112862 205053726 /nfs/dbraw/zinc/05/37/26/205053726.db2.gz OYRXBRRRTHBMOZ-HNNXBMFYSA-N 0 0 377.444 4.529 50 30 GJEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H](C)c1cccc(OC(C)C)c1 ZINC000040112864 205054533 /nfs/dbraw/zinc/05/45/33/205054533.db2.gz OYRXBRRRTHBMOZ-OAHLLOKOSA-N 0 0 377.444 4.529 50 30 GJEARN N#Cc1ccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000006049542 205774630 /nfs/dbraw/zinc/77/46/30/205774630.db2.gz JSCYEFGWXFFLGY-UHFFFAOYSA-N 0 0 388.267 4.613 50 30 GJEARN Cc1ccc(-c2ccc(C#N)c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1 ZINC000215682420 205929982 /nfs/dbraw/zinc/92/99/82/205929982.db2.gz UOQYRCCRAROABJ-IAGOWNOFSA-N 0 0 379.529 4.525 50 30 GJEARN O=S(=O)(Oc1ccc(/N=C/c2cccs2)cc1)c1ccc(Cl)cc1 ZINC000091302283 211189719 /nfs/dbraw/zinc/18/97/19/211189719.db2.gz SNVVJHUTSBCMET-XDHOZWIPSA-N 0 0 377.874 4.920 50 30 GJEARN Cc1sc(-c2ccco2)nc1C(=O)Nc1nc(-c2cccc(C#N)c2)cs1 ZINC000089556205 211182221 /nfs/dbraw/zinc/18/22/21/211182221.db2.gz KZUSOLVIKMXMLX-UHFFFAOYSA-N 0 0 392.465 4.959 50 30 GJEARN N#Cc1ccc(COCC2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000077191642 210750757 /nfs/dbraw/zinc/75/07/57/210750757.db2.gz PTXIUBVVBWUHAT-UHFFFAOYSA-N 0 0 392.543 4.530 50 30 GJEARN N#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(F)cc3F)o1)CCCCC2 ZINC000020601953 210350487 /nfs/dbraw/zinc/35/04/87/210350487.db2.gz AMIABWAAHSHIIN-UHFFFAOYSA-N 0 0 395.409 4.922 50 30 GJEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1C(F)(F)F)CCCC2 ZINC000002998821 220595448 /nfs/dbraw/zinc/59/54/48/220595448.db2.gz JOYMQTJLBWFKBU-UHFFFAOYSA-N 0 0 391.418 4.582 50 30 GJEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)c2c1 ZINC000064473877 136156773 /nfs/dbraw/zinc/15/67/73/136156773.db2.gz OZNFIONZGKLITQ-UHFFFAOYSA-N 0 0 398.510 4.887 50 30 GJEARN C#CCOc1ccc(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)cc1 ZINC000002817253 518322205 /nfs/dbraw/zinc/32/22/05/518322205.db2.gz VWSASHKHEJAKSP-SILNSSARSA-N 0 0 393.533 4.533 50 30 GJEARN C=CCN1C(=O)COc2ccc(NC(=O)c3sc4ccccc4c3Cl)cc21 ZINC000032593407 518835848 /nfs/dbraw/zinc/83/58/48/518835848.db2.gz DBLYCFLRADWEIE-UHFFFAOYSA-N 0 0 398.871 4.718 50 30 GJEARN C=CCNC(=O)C1(c2ccc(NC(=O)c3ccc(C)s3)cc2)CCCCC1 ZINC000040454886 518883569 /nfs/dbraw/zinc/88/35/69/518883569.db2.gz VBBHXSQCLZTYRX-UHFFFAOYSA-N 0 0 382.529 4.813 50 30 GJEARN C=CCNc1nc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cs1 ZINC000005040230 518963046 /nfs/dbraw/zinc/96/30/46/518963046.db2.gz ZJZKZSYYWUQIBL-UHFFFAOYSA-N 0 0 384.501 4.828 50 30 GJEARN C=CCNc1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3[nH]c(=O)c2s1 ZINC000020607329 518964237 /nfs/dbraw/zinc/96/42/37/518964237.db2.gz METDAIGCXDYQQE-UHFFFAOYSA-N 0 0 396.419 4.673 50 30 GJEARN C=CCOc1ccccc1/C=C/[C@@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C ZINC000002161128 519063466 /nfs/dbraw/zinc/06/34/66/519063466.db2.gz NJVWBLJUYWHSPY-DKOVKCOZSA-N 0 0 388.511 4.587 50 30 biogenic GJEARN C=CCOc1ccccc1/C=C/[C@]12NC(=O)CCN1c1ccc(C)cc1C2(C)C ZINC000004000150 519064306 /nfs/dbraw/zinc/06/43/06/519064306.db2.gz NJVWBLJUYWHSPY-OSVJCPFSSA-N 0 0 388.511 4.587 50 30 biogenic GJEARN C=CCc1cc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC ZINC000030135416 519126436 /nfs/dbraw/zinc/12/64/36/519126436.db2.gz YDTGWJPGFRCIRL-UHFFFAOYSA-N 0 0 383.532 4.721 50 30 GJEARN C=CCn1c(SCc2ccc(C)cc2)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346109 519240045 /nfs/dbraw/zinc/24/00/45/519240045.db2.gz RQGJMHJJMAMDAU-UHFFFAOYSA-N 0 0 381.501 4.749 50 30 GJEARN CC(=O)Nc1sc(N=NCc2ccccc2Cl)nc1-c1cccs1 ZINC000005024429 519754000 /nfs/dbraw/zinc/75/40/00/519754000.db2.gz UGEVKEQAVXQQIO-NVMNQCDNSA-N 0 0 376.894 4.929 50 30 GJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102401924 519839242 /nfs/dbraw/zinc/83/92/42/519839242.db2.gz DRRHHJHIWKVGRO-HOGKFDNTSA-N 0 0 398.462 4.831 50 30 GJEARN CCCCCCC[NH+]=Cc1c(C)[n-]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O ZINC000102754540 519962149 /nfs/dbraw/zinc/96/21/49/519962149.db2.gz ARYPAMSCNDUFAH-OPVMPGTRSA-N 0 0 389.368 4.559 50 30 GJEARN CCCCCCCCC(=O)N1CCC2(CC1)Nc1cc(Cl)ccc1C(=O)N2 ZINC000102995962 519971752 /nfs/dbraw/zinc/97/17/52/519971752.db2.gz OQNTXGWMNNJBOW-UHFFFAOYSA-N 0 0 391.943 4.565 50 30 GJEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc2ccccc21 ZINC000100591675 520059822 /nfs/dbraw/zinc/05/98/22/520059822.db2.gz CTUAJXHBZGUPNI-NRFANRHFSA-N 0 0 380.488 4.981 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(OC)c1 ZINC000102800950 520076342 /nfs/dbraw/zinc/07/63/42/520076342.db2.gz OKZZSGZRRNTJTQ-MRJHHRETSA-N 0 0 393.483 4.697 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000102605959 520077985 /nfs/dbraw/zinc/07/79/85/520077985.db2.gz AXJYWPQPJMTSOS-MRJHHRETSA-N 0 0 377.484 4.997 50 30 GJEARN CCCCCSc1nc2n(n1)[C@H](c1ccc(C)cc1)C1C(=O)CCCC1=N2 ZINC000006738200 520273582 /nfs/dbraw/zinc/27/35/82/520273582.db2.gz HRECNVSDBITWNY-LJQANCHMSA-N 0 0 382.533 4.891 50 30 GJEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646957 520416949 /nfs/dbraw/zinc/41/69/49/520416949.db2.gz MEZKOXOGDHXLFS-MTJSOVHGSA-N 0 0 376.456 4.722 50 30 GJEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000017993322 520507700 /nfs/dbraw/zinc/50/77/00/520507700.db2.gz MAOSEDIKILDJNI-KRWDZBQOSA-N 0 0 394.298 4.915 50 30 GJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 ZINC000002066365 520701143 /nfs/dbraw/zinc/70/11/43/520701143.db2.gz RHXPKXNAUPNPPO-FQEVSTJZSA-N 0 0 385.479 4.773 50 30 GJEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000097464875 520858107 /nfs/dbraw/zinc/85/81/07/520858107.db2.gz XQLNMFMHNGIBOH-GKVQKNEHSA-N 0 0 382.485 4.718 50 30 GJEARN CCCCSc1nnc(C(F)F)n1/N=C/c1ccccc1Br ZINC000013961091 520977895 /nfs/dbraw/zinc/97/78/95/520977895.db2.gz ZHJJTYDMLFTYAP-GIJQJNRQSA-N 0 0 389.269 4.753 50 30 GJEARN CCC(=O)Nc1ccc(C(=O)/C=C/c2cc(Br)ccc2OC)cc1 ZINC000004649210 521200596 /nfs/dbraw/zinc/20/05/96/521200596.db2.gz FITSAWLXDHHZMW-UXBLZVDNSA-N 0 0 388.261 4.702 50 30 GJEARN CCC[NH+]=C(C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000100424495 521659607 /nfs/dbraw/zinc/65/96/07/521659607.db2.gz KJZUNDGLSQXCFA-HYARGMPZSA-N 0 0 376.485 4.661 50 30 GJEARN CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019817949 522160666 /nfs/dbraw/zinc/16/06/66/522160666.db2.gz UPWDRMNSCSOBKI-UHFFFAOYSA-N 0 0 392.543 4.726 50 30 GJEARN CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 ZINC000118928065 523308277 /nfs/dbraw/zinc/30/82/77/523308277.db2.gz LNURYWGKYJSNOL-DCUGFLGPSA-N 0 0 396.575 4.869 50 30 GJEARN COc1ccc(C(=O)C(=CNc2cccc(Cl)c2)C(=O)C(F)(F)F)cc1 ZINC000100862310 523536159 /nfs/dbraw/zinc/53/61/59/523536159.db2.gz MPRFTPKBHRHVPV-GDNBJRDFSA-N 0 0 383.753 4.659 50 30 GJEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1CN1CCCCC1 ZINC000007715517 523542680 /nfs/dbraw/zinc/54/26/80/523542680.db2.gz SNQQNEGLIBWZCS-JXMROGBWSA-N 0 0 395.499 4.594 50 30 GJEARN CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/C1CCCCC1 ZINC000100545920 523674007 /nfs/dbraw/zinc/67/40/07/523674007.db2.gz VLXYRGUQDLQCPV-GZPGGVKTSA-N 0 0 393.965 4.945 50 30 GJEARN CN1C(=O)/C(=C2\Sc3ccc(Cl)cc3N2C)S/C1=N/C1CCCCC1 ZINC000013590439 523674679 /nfs/dbraw/zinc/67/46/79/523674679.db2.gz VLXYRGUQDLQCPV-AYEGBKGMSA-N 0 0 393.965 4.945 50 30 GJEARN CCn1nccc1/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 ZINC000253534503 523707200 /nfs/dbraw/zinc/70/72/00/523707200.db2.gz FCJZEZIAZQLHTC-HCEZVUPISA-N 0 0 394.559 4.789 50 30 GJEARN CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]2(C)C1=O ZINC000252467524 523707600 /nfs/dbraw/zinc/70/76/00/523707600.db2.gz PROOCHLOKDKNMI-VWVZMWSZSA-N 0 0 376.500 4.727 50 30 GJEARN COc1ccc(C(=O)Oc2cc(OC)ccc2C(=O)/C=C/c2cccs2)cc1 ZINC000004279061 523773749 /nfs/dbraw/zinc/77/37/49/523773749.db2.gz MCLOYIWCWFEUOL-ZRDIBKRKSA-N 0 0 394.448 4.881 50 30 GJEARN COc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3C)cc2[N+](=O)[O-])cc1 ZINC000001052258 523774112 /nfs/dbraw/zinc/77/41/12/523774112.db2.gz IYNAFLKLSFCVRM-OEAKJJBVSA-N 0 0 390.395 4.882 50 30 GJEARN CN1c2ccccc2/C(=N\N=C2/CCCc3c4cc(C(C)(C)C)ccc4[nH]c32)C1=O ZINC000020028437 524033644 /nfs/dbraw/zinc/03/36/44/524033644.db2.gz XIJYCRLQCSIOTQ-KOGQQRPNSA-N 0 0 398.510 4.972 50 30 GJEARN COc1ccccc1[C@@H]1c2c(C)noc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000013570741 524764846 /nfs/dbraw/zinc/76/48/46/524764846.db2.gz FZLOCQYXMVLZCW-KSFYIVLOSA-N 0 0 386.451 4.950 50 30 GJEARN COc1ccc([C@H](/C=N/OCc2cccc(C(F)(F)F)c2)C(C)=O)cc1OC ZINC000004002259 525285819 /nfs/dbraw/zinc/28/58/19/525285819.db2.gz FOZAKHHZHTWEJX-SCWWFSKWSA-N 0 0 395.377 4.598 50 30 GJEARN Cc1ccc(OC/C(=N/OC(=O)NC2CCCCC2)C(C)(C)C)c([N+](=O)[O-])c1 ZINC000001392439 525370808 /nfs/dbraw/zinc/37/08/08/525370808.db2.gz VBZYRGIQMRBQKA-PYCFMQQDSA-N 0 0 391.468 4.743 50 30 GJEARN Cc1ccccc1[C@@H]1CC(=O)C2C(=Nc3ncnn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000009331948 525378226 /nfs/dbraw/zinc/37/82/26/525378226.db2.gz AIWYHPFASDKEOY-BTYIYWSLSA-N 0 0 390.874 4.656 50 30 GJEARN Cc1ccccc1[C@@H]1CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccccc2Cl)C1 ZINC000016995942 525378256 /nfs/dbraw/zinc/37/82/56/525378256.db2.gz YSMYZLOGZSIYAB-LHSJRXKWSA-N 0 0 390.874 4.656 50 30 GJEARN Cc1c(/N=C/c2ccccc2OCc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000001027634 525522034 /nfs/dbraw/zinc/52/20/34/525522034.db2.gz ASJCCQOZTIPXSQ-YZSQISJMSA-N 0 0 397.478 4.814 50 30 GJEARN Cc1ccsc1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000100005175 525888319 /nfs/dbraw/zinc/88/83/19/525888319.db2.gz CUQFERRNYYMHFF-IBGZPJMESA-N 0 0 388.529 4.916 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102875153 525945346 /nfs/dbraw/zinc/94/53/46/525945346.db2.gz YOWJTLIKVKVCEU-HOGKFDNTSA-N 0 0 383.447 4.930 50 30 GJEARN Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(Cl)c3)S2)cc1Cl ZINC000015016582 525970693 /nfs/dbraw/zinc/97/06/93/525970693.db2.gz UHWAVTQWCUEJMR-CHHVJCJISA-N 0 0 379.268 4.899 50 30 GJEARN S=C(N/N=C1\CSCc2ccccc21)Nc1cc(Cl)ccc1Cl ZINC000017731245 526383318 /nfs/dbraw/zinc/38/33/18/526383318.db2.gz OKPZXTHUHQGQKA-HMMYKYKNSA-N 0 0 382.341 4.931 50 30 GJEARN O=C(Oc1ccc(/C=N/c2cccc(Br)c2)cc1)c1ccncc1 ZINC000100852754 526439109 /nfs/dbraw/zinc/43/91/09/526439109.db2.gz QVPAXGYFJQLKDM-LPYMAVHISA-N 0 0 381.229 4.814 50 30 GJEARN N#C[C@@H](c1ccccc1)c1ccc(NC(=O)N2CCCSCC2)cc1Cl ZINC000095351923 526498817 /nfs/dbraw/zinc/49/88/17/526498817.db2.gz MJGXKMDDDLHTDM-SFHVURJKSA-N 0 0 385.920 4.966 50 30 GJEARN N#C[C@@]1(c2ccccc2OCc2ccccc2)CCC(=O)N1Cc1ccccc1 ZINC000001121023 526503110 /nfs/dbraw/zinc/50/31/10/526503110.db2.gz VOYNLLXRWSXVAE-RUZDIDTESA-N 0 0 382.463 4.807 50 30 GJEARN Cc1noc2c1[C@@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053018 526675261 /nfs/dbraw/zinc/67/52/61/526675261.db2.gz PMDPLNDBEGQSJW-QVKFZJNVSA-N 0 0 390.414 4.786 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000104091518 526956291 /nfs/dbraw/zinc/95/62/91/526956291.db2.gz OZCOCDVIQBNNRD-YDJIHCHBSA-N 0 0 391.373 4.591 50 30 GJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/C=C/c1ccccc1 ZINC000033711042 527040267 /nfs/dbraw/zinc/04/02/67/527040267.db2.gz JFGKMJPRMYMQPB-LHQXNBGVSA-N 0 0 385.286 4.897 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nnc1-c1ccco1 ZINC000002384462 527336819 /nfs/dbraw/zinc/33/68/19/527336819.db2.gz SSVFDNBRYZJZNO-UHFFFAOYSA-N 0 0 396.516 4.798 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccco1 ZINC000002395953 527337274 /nfs/dbraw/zinc/33/72/74/527337274.db2.gz NIKVNMWBHIWBPZ-UHFFFAOYSA-N 0 0 382.489 4.578 50 30 GJEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2cccc(OC(F)F)c2)CC(=O)O3)C1=O ZINC000217619453 527389404 /nfs/dbraw/zinc/38/94/04/527389404.db2.gz LUPQKUOHLHNLEW-CQSZACIVSA-N 0 0 386.350 4.598 50 30 biogenic GJEARN O=C(NC1CCCC1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021722321 527506117 /nfs/dbraw/zinc/50/61/17/527506117.db2.gz HLRGNFBGEWADQQ-QFIPXVFZSA-N 0 0 391.471 4.912 50 30 GJEARN O=C(C(Br)=CNc1nc(-c2ccccc2)cs1)C(F)(F)F ZINC000096835608 527592891 /nfs/dbraw/zinc/59/28/91/527592891.db2.gz VOMALUDRCDBFON-RMKNXTFCSA-N 0 0 377.185 4.590 50 30 GJEARN O=C(/C=C/c1cccs1)c1cc(F)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004833985 527641173 /nfs/dbraw/zinc/64/11/73/527641173.db2.gz FHGXJLIVUSTIMP-BQYQJAHWSA-N 0 0 397.383 4.911 50 30 GJEARN O=C(/C=C/c1nc2ccccc2[nH]1)c1c(=O)[nH]c2ccccc2c1-c1ccccc1 ZINC000065532292 527650958 /nfs/dbraw/zinc/65/09/58/527650958.db2.gz JMHGWNZBVSPKBH-CCEZHUSRSA-N 0 0 391.430 4.968 50 30 GJEARN O=C(/C=C\c1ccc(-c2cccs2)cc1F)c1ccc2c(c1)NC(=O)CO2 ZINC000098055002 527653602 /nfs/dbraw/zinc/65/36/02/527653602.db2.gz XKWFCJMJJUQVKG-ALCCZGGFSA-N 0 0 379.412 4.781 50 30 GJEARN O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1 ZINC000005188392 560201214 /nfs/dbraw/zinc/20/12/14/560201214.db2.gz RXSVYGIGWRDVQC-UHFFFAOYSA-N 0 0 394.516 4.639 50 30 in-vitro GJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C(C)C)cc2)cc1 ZINC000046125893 570209933 /nfs/dbraw/zinc/20/99/33/570209933.db2.gz OKFYGTSMMABFNV-UHFFFAOYSA-N 0 0 386.499 4.912 50 30 GJEARN Cc1c(Cl)cccc1NC(=NC(=O)c1cccc(F)c1)NCc1ccccn1 ZINC000046125644 570209997 /nfs/dbraw/zinc/20/99/97/570209997.db2.gz YOHDZOWKPSQZFW-UHFFFAOYSA-N 0 0 396.853 4.581 50 30 GJEARN Cc1cc(Cl)ccc1NC(=NC(=O)c1cccc(F)c1)NCc1cccnc1 ZINC000046128557 570210867 /nfs/dbraw/zinc/21/08/67/570210867.db2.gz DOONQVOMWCLPLZ-UHFFFAOYSA-N 0 0 396.853 4.581 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(C)c(Cl)c1 ZINC000020109971 570240719 /nfs/dbraw/zinc/24/07/19/570240719.db2.gz TWFKOTXXISPGKI-LJQANCHMSA-N 0 0 393.870 4.780 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)SC1=S ZINC000016214829 570249238 /nfs/dbraw/zinc/24/92/38/570249238.db2.gz INLHSTYKSHXVNS-UYRXBGFRSA-N 0 0 397.521 4.661 50 30 GJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccccc1 ZINC000002453054 570253183 /nfs/dbraw/zinc/25/31/83/570253183.db2.gz VCVDSTMLKOIMHU-UHFFFAOYSA-N 0 0 392.528 4.733 50 30 GJEARN N#C[C@@H](C(=O)Cc1coc2cc3c(cc12)CCC3)c1ccc(C(F)(F)F)cn1 ZINC000048828725 570254782 /nfs/dbraw/zinc/25/47/82/570254782.db2.gz QRIDOARAMLEDRA-QGZVFWFLSA-N 0 0 384.357 4.754 50 30 GJEARN CC(C)(C)C1=CC(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C=C(C(C)(C)C)C1=O ZINC000001184444 570256234 /nfs/dbraw/zinc/25/62/34/570256234.db2.gz XMSQCHTVXSIRAF-UHFFFAOYSA-N 0 0 384.432 4.635 50 30 GJEARN COc1ccc(/C=N/n2cnnc2)cc1COc1cc(C)c(Cl)cc1C(C)C ZINC000001212929 570258460 /nfs/dbraw/zinc/25/84/60/570258460.db2.gz HEYHKYWEBHFCGN-KIBLKLHPSA-N 0 0 398.894 4.833 50 30 GJEARN Cc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000001213244 570258518 /nfs/dbraw/zinc/25/85/18/570258518.db2.gz YCUCXSHNLIMCRP-JOCHJYFZSA-N 0 0 379.500 4.839 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1 ZINC000001429049 570262772 /nfs/dbraw/zinc/26/27/72/570262772.db2.gz KJXTTYFXPCCXLA-UHFFFAOYSA-N 0 0 395.455 4.995 50 30 GJEARN CCOc1ccc(-n2c(C)nc3cc(/N=C/c4ccc([N+](=O)[O-])o4)ccc32)cc1 ZINC000004543036 570270395 /nfs/dbraw/zinc/27/03/95/570270395.db2.gz GLTSUVZBVSNBET-LPYMAVHISA-N 0 0 390.399 4.984 50 30 GJEARN O=C1C=C[C@](CCCSc2ccccc2)(S(=O)(=O)c2ccccc2)CC1 ZINC000045071609 570272042 /nfs/dbraw/zinc/27/20/42/570272042.db2.gz VKOOPADQSMWDIE-NRFANRHFSA-N 0 0 386.538 4.691 50 30 GJEARN CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Br)c1OCC ZINC000006614103 570278616 /nfs/dbraw/zinc/27/86/16/570278616.db2.gz NGZJXHDNJCAHAF-BJMVGYQFSA-N 0 0 391.261 4.848 50 30 GJEARN CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccc(Br)cc1 ZINC000004823136 570291195 /nfs/dbraw/zinc/29/11/95/570291195.db2.gz MHRRRRMJZRIURN-RGVLZGJSSA-N 0 0 385.217 4.780 50 30 GJEARN CC(C)(C)OC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 ZINC000000756936 570317029 /nfs/dbraw/zinc/31/70/29/570317029.db2.gz TUZFOZXNYNZNKE-UHFFFAOYSA-N 0 0 386.542 4.994 50 30 GJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(CC)cc2)C1=O ZINC000002970293 570320863 /nfs/dbraw/zinc/32/08/63/570320863.db2.gz URLOYVJQYWAYQR-JXAWBTAJSA-N 0 0 379.481 4.793 50 30 GJEARN N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000006227088 570344188 /nfs/dbraw/zinc/34/41/88/570344188.db2.gz VGYGAINLZCBPQB-UHFFFAOYSA-N 0 0 387.439 4.689 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000012347761 570365828 /nfs/dbraw/zinc/36/58/28/570365828.db2.gz LUPBKCVPBVUICE-LJQANCHMSA-N 0 0 385.467 4.983 50 30 GJEARN Fc1ccc(NC(=S)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 ZINC000004326596 570368185 /nfs/dbraw/zinc/36/81/85/570368185.db2.gz WMJLZPRSHBQMKV-OEAKJJBVSA-N 0 0 379.460 4.725 50 30 GJEARN C=CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3C)c2)SC1=S ZINC000002856649 570392211 /nfs/dbraw/zinc/39/22/11/570392211.db2.gz KEBKPWHXCAJBEG-CPNJWEJPSA-N 0 0 381.522 4.961 50 30 GJEARN Cc1cc(NN=Cc2c(F)c(F)c(F)c(F)c2F)nc(-c2ccccc2)n1 ZINC000004947404 570419216 /nfs/dbraw/zinc/41/92/16/570419216.db2.gz UDDNIPXTYVMHOG-KTZMUZOWSA-N 0 0 378.304 4.594 50 30 GJEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1ccc(C(C)C)cc1 ZINC000252637622 570420023 /nfs/dbraw/zinc/42/00/23/570420023.db2.gz XUSYGOBATGNRRI-IBGZPJMESA-N 0 0 395.528 4.790 50 30 GJEARN CCCCOc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1 ZINC000001780625 570423483 /nfs/dbraw/zinc/42/34/83/570423483.db2.gz KAIWBYKDRLHQTR-OEAKJJBVSA-N 0 0 380.517 4.940 50 30 GJEARN S=C1N=NC(c2ccc(Cl)cc2)N1N=Cc1ccc(Cl)cc1Cl ZINC000239203364 570428586 /nfs/dbraw/zinc/42/85/86/570428586.db2.gz SFJFICNYUUMUBC-UHFFFAOYSA-N 0 0 383.691 5.076 50 30 GJEARN Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000001870283 570437874 /nfs/dbraw/zinc/43/78/74/570437874.db2.gz UEWTZZWGWCVSDZ-PXNMLYILSA-N 0 0 399.566 4.806 50 30 GJEARN CCn1nccc1/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 ZINC000253534504 570445367 /nfs/dbraw/zinc/44/53/67/570445367.db2.gz FCJZEZIAZQLHTC-HEFJSHHYSA-N 0 0 394.559 4.789 50 30 GJEARN O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1c(O)ccc2ccccc21 ZINC000001957446 570451615 /nfs/dbraw/zinc/45/16/15/570451615.db2.gz FBAUVCYKXRFVLX-BRJLIKDPSA-N 0 0 397.459 4.866 50 30 GJEARN CCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C1C(=O)CCCC1=N2 ZINC000006677831 570487529 /nfs/dbraw/zinc/48/75/29/570487529.db2.gz GLUNZONSTMJPHY-OAHLLOKOSA-N 0 0 395.315 4.719 50 30 GJEARN Cc1noc(C)c1CCC(=O)Nc1sc2c(c1C#N)-c1ccccc1CC2 ZINC000089529198 570491442 /nfs/dbraw/zinc/49/14/42/570491442.db2.gz KMSKRKNHRKGLKW-UHFFFAOYSA-N 0 0 377.469 4.562 50 30 GJEARN CN1CCN(/N=C/c2c3ccccc3n(-c3ccccc3)c2-c2ccccc2)CC1 ZINC000002709390 570506611 /nfs/dbraw/zinc/50/66/11/570506611.db2.gz JDISLKYPDVOOHJ-NHFJDJAPSA-N 0 0 394.522 4.879 50 30 GJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000005800766 570535451 /nfs/dbraw/zinc/53/54/51/570535451.db2.gz GLOMHYPUKJAOIB-NRFANRHFSA-N 0 0 387.410 4.917 50 30 GJEARN N#Cc1c(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)sc2c1CCCC2 ZINC000005351467 570559518 /nfs/dbraw/zinc/55/95/18/570559518.db2.gz BMPDRQYHRHKQHE-UHFFFAOYSA-N 0 0 384.844 4.511 50 30 GJEARN Cn1nccc1C(=O)/C=C\c1ccc(COc2cc(Cl)ccc2Cl)o1 ZINC000006827521 570625980 /nfs/dbraw/zinc/62/59/80/570625980.db2.gz PAMSFKHMDZIEHS-ALCCZGGFSA-N 0 0 377.227 4.795 50 30 GJEARN Cn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3)o2)n1 ZINC000006827994 570626095 /nfs/dbraw/zinc/62/60/95/570626095.db2.gz XPNGNPGXQWXBQR-BQYQJAHWSA-N 0 0 377.227 4.795 50 30 GJEARN CCCCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc1 ZINC000005551714 570632565 /nfs/dbraw/zinc/63/25/65/570632565.db2.gz KTKNKKNRIUWGDC-UNOMPAQXSA-N 0 0 380.469 4.650 50 30 GJEARN C[C@H](Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000065031670 570653369 /nfs/dbraw/zinc/65/33/69/570653369.db2.gz MMGBRNBXDWKDQL-INIZCTEOSA-N 0 0 394.434 4.574 50 30 GJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(NC[C@@H]4CCCO4)o3)o2)cc1C ZINC000033027044 570662918 /nfs/dbraw/zinc/66/29/18/570662918.db2.gz NRQXCPIEDJEXIN-KRWDZBQOSA-N 0 0 393.443 4.593 50 30 GJEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O ZINC000013654450 570665771 /nfs/dbraw/zinc/66/57/71/570665771.db2.gz ZEHGGQSDVNZFMC-QBWRGEQUSA-N 0 0 378.424 4.580 50 30 GJEARN C=CCn1c(SCc2ccccc2Br)nnc1-c1ccncc1 ZINC000006908338 570698860 /nfs/dbraw/zinc/69/88/60/570698860.db2.gz GRVDPUXRVAIYSM-UHFFFAOYSA-N 0 0 387.306 4.581 50 30 GJEARN Cc1ccc(NC(=O)CCNc2oc(-c3ccccc3)nc2C#N)cc1Cl ZINC000032622259 570707132 /nfs/dbraw/zinc/70/71/32/570707132.db2.gz CXJIDJMWYWQPQM-UHFFFAOYSA-N 0 0 380.835 4.616 50 30 GJEARN CC(=O)Nc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)cc1 ZINC000000941789 570732168 /nfs/dbraw/zinc/73/21/68/570732168.db2.gz TXRKAYIFYHQREK-UHFFFAOYSA-N 0 0 395.466 4.940 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000012970180 570732490 /nfs/dbraw/zinc/73/24/90/570732490.db2.gz FWRQXOPINCYDLO-HSZRJFAPSA-N 0 0 397.474 4.816 50 30 GJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2C1 ZINC000000997360 570742490 /nfs/dbraw/zinc/74/24/90/570742490.db2.gz GBFFXYOBNNGLEE-VIFPVBQESA-N 0 0 375.837 4.558 50 30 GJEARN C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C1=O ZINC000007036953 570757335 /nfs/dbraw/zinc/75/73/35/570757335.db2.gz LEDDFDIMSCZUDF-DEDYPNTBSA-N 0 0 395.480 4.805 50 30 GJEARN COc1cc(OC)cc(C(=O)/C(=C\c2ccco2)c2nc3ccccc3o2)c1 ZINC000013682378 570773625 /nfs/dbraw/zinc/77/36/25/570773625.db2.gz NTDCJSQDOMOJBB-QGOAFFKASA-N 0 0 375.380 4.862 50 30 GJEARN Fc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1 ZINC000013686042 570774174 /nfs/dbraw/zinc/77/41/74/570774174.db2.gz VENVMYXONUZHIS-UHFFFAOYSA-N 0 0 382.745 4.757 50 30 GJEARN C=CCS[C@@]1(Br)NC(c2ccccc2)=C[C@H](c2ccccc2)N1 ZINC000101320956 570819062 /nfs/dbraw/zinc/81/90/62/570819062.db2.gz CKKKGHIGUGHFQL-IEBWSBKVSA-N 0 0 387.346 4.887 50 30 GJEARN CC(C)(C)c1ccc(OCCOc2ccc(Cl)cc2C=Nc2nc[nH]n2)cc1 ZINC000004511940 570825780 /nfs/dbraw/zinc/82/57/80/570825780.db2.gz SBYZDYZAYOKSGS-YDZHTSKRSA-N 0 0 398.894 4.964 50 30 GJEARN Cc1cccc(OCCOc2cccc(C=NNc3ccc([N+](=O)[O-])cc3)c2)c1 ZINC000004511677 570825842 /nfs/dbraw/zinc/82/58/42/570825842.db2.gz OSUULOVKPOBCEW-XQNSMLJCSA-N 0 0 391.427 4.807 50 30 GJEARN CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)S/C1=N\c1ccccc1 ZINC000004680292 570826431 /nfs/dbraw/zinc/82/64/31/570826431.db2.gz HIYICTPYTGWRDC-BRQLWOPXSA-N 0 0 388.876 4.678 50 30 GJEARN COc1ccccc1N(CCC#N)C(=O)CSc1cc(C)c2ccccc2n1 ZINC000012532383 570834220 /nfs/dbraw/zinc/83/42/20/570834220.db2.gz KWSRHRIXJZKSFI-UHFFFAOYSA-N 0 0 391.496 4.591 50 30 GJEARN CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\C1CCCCC1 ZINC000102146892 570842092 /nfs/dbraw/zinc/84/20/92/570842092.db2.gz VLXYRGUQDLQCPV-GRFWKSNNSA-N 0 0 393.965 4.945 50 30 GJEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccccc3F)n2C2CC2)cc1 ZINC000007427767 570842725 /nfs/dbraw/zinc/84/27/25/570842725.db2.gz PENBVNGXQPXUTF-KRWDZBQOSA-N 0 0 378.476 4.955 50 30 GJEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000032871428 570866139 /nfs/dbraw/zinc/86/61/39/570866139.db2.gz SHRGOHGGDGMNQC-UHFFFAOYSA-N 0 0 398.466 4.752 50 30 GJEARN CCc1cccc2c1ncc(C#N)c2N[C@H](c1nccn1C)c1cccc(OC)c1 ZINC000032932690 570945510 /nfs/dbraw/zinc/94/55/10/570945510.db2.gz TWMDNDICULJTPA-QHCPKHFHSA-N 0 0 397.482 4.612 50 30 GJEARN CCOc1cc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)ccc1O ZINC000252429528 570955640 /nfs/dbraw/zinc/95/56/40/570955640.db2.gz ZXCUFRZUEJFQHA-UHFFFAOYSA-N 0 0 396.516 4.518 50 30 GJEARN C=CCOc1ccc(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCCCC2)cc1 ZINC000012111544 570959143 /nfs/dbraw/zinc/95/91/43/570959143.db2.gz DXHSFMVTJIRKJT-JOCHJYFZSA-N 0 0 398.934 4.862 50 30 GJEARN COc1ccc(C=Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)cc1OC ZINC000252462626 570961154 /nfs/dbraw/zinc/96/11/54/570961154.db2.gz UWUSJFXBWRVWAY-UHFFFAOYSA-N 0 0 394.496 4.514 50 30 GJEARN Cc1cc(C)c(C#N)c(S[C@@H](C(=O)NCc2ccccc2)c2ccccc2)n1 ZINC000098087234 570992332 /nfs/dbraw/zinc/99/23/32/570992332.db2.gz PPDIWMJGJYLXBA-OAQYLSRUSA-N 0 0 387.508 4.720 50 30 GJEARN Cc1cc(C)cc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C)c(C)c2)c1 ZINC000045940500 571001889 /nfs/dbraw/zinc/00/18/89/571001889.db2.gz DRBLDQINOAYHRY-UHFFFAOYSA-N 0 0 386.499 4.713 50 30 GJEARN CCCOc1ccc(/C=C2/SC(=Nc3ccccc3)N(C)C2=O)cc1OC ZINC000252597536 571004127 /nfs/dbraw/zinc/00/41/27/571004127.db2.gz CSHATZZUPMYTHO-QTQSSRPMSA-N 0 0 382.485 4.718 50 30 GJEARN CC(=NOC(=O)Nc1ccc(C)cc1)C(C)=NOC(=O)Nc1ccc(C)cc1 ZINC000252603706 571006667 /nfs/dbraw/zinc/00/66/67/571006667.db2.gz FTEIPMBDSOBQDZ-UHFFFAOYSA-N 0 0 382.420 4.852 50 30 GJEARN CCCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=Nc1ccccc1 ZINC000252604804 571006683 /nfs/dbraw/zinc/00/66/83/571006683.db2.gz GDISADVQWLQKPL-QTQSSRPMSA-N 0 0 382.485 4.718 50 30 GJEARN CC(=NOCc1ccccc1)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O ZINC000252605637 571007172 /nfs/dbraw/zinc/00/71/72/571007172.db2.gz GLBRNZCSXNFRNY-UHFFFAOYSA-N 0 0 376.456 4.607 50 30 GJEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=Nc1ccc(C)c(C)c1 ZINC000252608169 571008088 /nfs/dbraw/zinc/00/80/88/571008088.db2.gz HHSAIZMCDOLEOR-GWBOVJIUSA-N 0 0 396.512 4.945 50 30 GJEARN COCCN1C(=O)/C(=C/C(C)=C\c2ccccc2)SC1=Nc1ccccc1 ZINC000252609872 571009474 /nfs/dbraw/zinc/00/94/74/571009474.db2.gz HWSAHUPKPVVIOT-RWMBYSSPSA-N 0 0 378.497 4.883 50 30 GJEARN CCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=Nc1ccccc1 ZINC000252611743 571015083 /nfs/dbraw/zinc/01/50/83/571015083.db2.gz IMTCVCBAPJZNGM-SBRLEDFTSA-N 0 0 382.485 4.718 50 30 GJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000019638897 571022332 /nfs/dbraw/zinc/02/23/32/571022332.db2.gz NQNCFIHPJIKZID-GOSISDBHSA-N 0 0 393.405 4.625 50 30 GJEARN CN(C)c1ccc(-c2nc3ccccn3c2N=Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000252623022 571034400 /nfs/dbraw/zinc/03/44/00/571034400.db2.gz OIGQAZAWPWMJQS-UHFFFAOYSA-N 0 0 385.427 4.726 50 30 GJEARN COc1ccc(-c2csc(C(C#N)=NNc3cc(Cl)ccc3OC)n2)cc1 ZINC000004175548 230832591 /nfs/dbraw/zinc/83/25/91/230832591.db2.gz GADDORKVOBTZLW-LFVJCYFKSA-N 0 0 398.875 4.820 50 30 GJEARN O=C(COC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccccc1 ZINC000328592451 231045749 /nfs/dbraw/zinc/04/57/49/231045749.db2.gz MOTTVQFDOUIUBU-OAQYLSRUSA-N 0 0 388.423 4.564 50 30 GJEARN C=CCO/N=C(/C)c1c(O)c(CC)c(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000018033498 210211041 /nfs/dbraw/zinc/21/10/41/210211041.db2.gz NUXWNNUAPDEWOZ-UQQQWYQISA-N 0 0 388.467 4.699 50 30 GJEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)cc1 ZINC000016215917 210187269 /nfs/dbraw/zinc/18/72/69/210187269.db2.gz AXAWLPARGKGNDP-WQRHYEAKSA-N 0 0 378.405 4.592 50 30 biogenic GJEARN COc1cccc([C@@H](C#N)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)c1O ZINC000013940012 210095360 /nfs/dbraw/zinc/09/53/60/210095360.db2.gz XCNCIUVPFOHMSZ-FGZHOGPDSA-N 0 0 383.451 4.817 50 30 GJEARN COc1cccc(N(C(C)=O)c2nc(/C=C/C(=O)c3ccc(C)o3)cs2)c1 ZINC000012905200 210025912 /nfs/dbraw/zinc/02/59/12/210025912.db2.gz HLFDKLHEDDRHEA-CMDGGOBGSA-N 0 0 382.441 4.634 50 30 GJEARN O=C1c2ccccc2C2=C1[C@@H](c1ccccc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000008643123 209791332 /nfs/dbraw/zinc/79/13/32/209791332.db2.gz BNDQYLKVTPGPEK-ZHRRBRCNSA-N 0 0 393.442 4.975 50 30 GJEARN COc1ccc(/C=C/c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1OC ZINC000008535359 209784823 /nfs/dbraw/zinc/78/48/23/209784823.db2.gz BMBBHEANEKDWIB-HBIYDYFMSA-N 0 0 375.428 4.907 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000004912532 209544596 /nfs/dbraw/zinc/54/45/96/209544596.db2.gz CRZAQXXQDIVSHC-LJQANCHMSA-N 0 0 375.468 4.512 50 30 GJEARN CCOc1ccc(/C=C/C(=O)c2cc3cc(Cl)ccc3oc2=O)cc1OC ZINC000004598248 209501381 /nfs/dbraw/zinc/50/13/81/209501381.db2.gz XKYCXUGCNJSRFS-QPJJXVBHSA-N 0 0 384.815 4.750 50 30 GJEARN CC(C)c1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000004435980 209486598 /nfs/dbraw/zinc/48/65/98/209486598.db2.gz LHTWNFFHKVQQEF-KKSFZXQISA-N 0 0 390.512 4.879 50 30 GJEARN C[C@@H](C#N)Sc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 ZINC000002637569 209374707 /nfs/dbraw/zinc/37/47/07/209374707.db2.gz MBBDQECIICEOKG-LBPRGKRZSA-N 0 0 379.466 4.711 50 30 GJEARN Cc1ccccc1OCc1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1 ZINC000002204884 209350022 /nfs/dbraw/zinc/35/00/22/209350022.db2.gz JQRIJGORFQHOBC-UHFFFAOYSA-N 0 0 387.483 4.893 50 30 GJEARN COCCN1C(=O)/C(=C/C(C)=C/c2ccccc2)S/C1=N\c1ccccc1 ZINC000002141875 209347235 /nfs/dbraw/zinc/34/72/35/209347235.db2.gz HWSAHUPKPVVIOT-ZZPZGLKTSA-N 0 0 378.497 4.883 50 30 GJEARN CCOC(=O)NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000001644563 209335227 /nfs/dbraw/zinc/33/52/27/209335227.db2.gz ZJHPSFQNAOXSMX-UHFFFAOYSA-N 0 0 398.225 4.684 50 30 GJEARN C=CCNc1nc(C(=O)OCc2csc(-c3ccccc3Cl)n2)cs1 ZINC000010136397 209320527 /nfs/dbraw/zinc/32/05/27/209320527.db2.gz HIPZBGWKGKQTBA-UHFFFAOYSA-N 0 0 391.905 4.875 50 30 GJEARN COCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2Cl)c1C#N ZINC000001089491 209299409 /nfs/dbraw/zinc/29/94/09/209299409.db2.gz ACVLKVLTLSZPAF-UHFFFAOYSA-N 0 0 381.284 4.690 50 30 GJEARN Cc1onc(-c2ccccc2Cl)c1C(=O)N1C=Cc2ccccc2[C@@H]1C#N ZINC000001045756 209292536 /nfs/dbraw/zinc/29/25/36/209292536.db2.gz JUWZQCVMZYFKJS-SFHVURJKSA-N 0 0 375.815 4.995 50 30 GJEARN COc1ccc(N2C(=O)CC[C@@]2(C#N)c2ccccc2OCc2ccccc2)cc1 ZINC000000987613 209286197 /nfs/dbraw/zinc/28/61/97/209286197.db2.gz XXHDZRIDCZDFGQ-RUZDIDTESA-N 0 0 398.462 4.820 50 30 GJEARN CCOc1ccc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1Cl ZINC000000780220 209264097 /nfs/dbraw/zinc/26/40/97/209264097.db2.gz UDJQRTJHAKRPSM-UHFFFAOYSA-N 0 0 385.891 4.782 50 30 GJEARN CCOc1ccc(CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OCC ZINC000000720599 209262511 /nfs/dbraw/zinc/26/25/11/209262511.db2.gz RSKAWUJSVOKHPS-UHFFFAOYSA-N 0 0 398.528 4.867 50 30 GJEARN N#Cc1c2nc3ccccc3n2c(N)c(C#N)c1-c1cccc(Cl)c1Cl ZINC000000706374 209260440 /nfs/dbraw/zinc/26/04/40/209260440.db2.gz HGINXGMOEDIBIQ-UHFFFAOYSA-N 0 0 378.222 4.787 50 30 GJEARN C=C(C)COc1cc2c(c(C)c1)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2 ZINC000006623966 209233537 /nfs/dbraw/zinc/23/35/37/209233537.db2.gz JYDPSHYDFKQYTG-LSCVHKIXSA-N 0 0 396.439 4.592 50 30 biogenic GJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(C)o2)C3=O)cc1 ZINC000002098021 209228570 /nfs/dbraw/zinc/22/85/70/209228570.db2.gz VDOGGLDENLLZGP-MTJSOVHGSA-N 0 0 390.391 4.570 50 30 biogenic GJEARN C=CCN(Cc1ccc([C@@H]2CCCO2)s1)Cc1nc(-c2ccccc2)no1 ZINC000063856925 212072173 /nfs/dbraw/zinc/07/21/73/212072173.db2.gz PTAYOJQJXJAVBS-SFHVURJKSA-N 0 0 381.501 4.838 50 30 GJEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OCC)c2)C1=O ZINC000006224106 203755467 /nfs/dbraw/zinc/75/54/67/203755467.db2.gz DVSNPPMNRZRWIS-PILJQMSFSA-N 0 0 393.892 4.586 50 30 GJEARN C=CCn1c2ccccc2nc1S[C@H](C)C(=O)Nc1ccc(F)c(F)c1F ZINC000005619042 203756060 /nfs/dbraw/zinc/75/60/60/203756060.db2.gz BXCSHYNIBWCABB-LLVKDONJSA-N 0 0 391.418 4.759 50 30 GJEARN CC(C)NC(=O)CSc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N ZINC000000662292 203846249 /nfs/dbraw/zinc/84/62/49/203846249.db2.gz TYXYCAUMBUKKCG-UHFFFAOYSA-N 0 0 393.537 4.965 50 30 GJEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CCC2 ZINC000001175300 203893602 /nfs/dbraw/zinc/89/36/02/203893602.db2.gz CIFGOGIPNFAWNY-JOCHJYFZSA-N 0 0 390.458 4.741 50 30 GJEARN CC[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000001023195 203874412 /nfs/dbraw/zinc/87/44/12/203874412.db2.gz LLQWFSAZUSPPDP-INIZCTEOSA-N 0 0 396.541 4.884 50 30 GJEARN Cc1ccccc1NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000002444635 203945071 /nfs/dbraw/zinc/94/50/71/203945071.db2.gz FHJQARXSDRFXBR-UHFFFAOYSA-N 0 0 386.480 4.707 50 30 GJEARN O=C1c2ccccc2CC/C1=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 ZINC000003329246 203997333 /nfs/dbraw/zinc/99/73/33/203997333.db2.gz KMMATAZKHZJMIM-VBKFSLOCSA-N 0 0 389.436 4.749 50 30 GJEARN COc1cccc(NC=C2Nc3ccc(Br)c(Cl)c3C2=O)c1 ZINC000004143934 204029562 /nfs/dbraw/zinc/02/95/62/204029562.db2.gz JINCJWIZPXIRPI-MDWZMJQESA-N 0 0 379.641 4.673 50 30 GJEARN N=C(COc1ccc(Cl)cc1Cl)NOC(=O)Nc1ccc(Cl)cc1 ZINC000004391730 204043576 /nfs/dbraw/zinc/04/35/76/204043576.db2.gz JRRFJAOZKUYNOF-UHFFFAOYSA-N 0 0 388.638 4.547 50 30 GJEARN C[C@H](C#N)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@@H](C)C3 ZINC000004241963 204034606 /nfs/dbraw/zinc/03/46/06/204034606.db2.gz ITEIDPMMQAHMQV-VXGBXAGGSA-N 0 0 399.516 4.715 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1cccc(Cl)c1 ZINC000004918315 204091017 /nfs/dbraw/zinc/09/10/17/204091017.db2.gz AMCZKCFVZWYSMG-CTNGQTDRSA-N 0 0 384.859 4.668 50 30 GJEARN CC(=NNc1ccccc1C(F)(F)F)c1csc(-c2snnc2C)n1 ZINC000004394571 204043807 /nfs/dbraw/zinc/04/38/07/204043807.db2.gz HHCNFCUGKRAGKM-DNTJNYDQSA-N 0 0 383.424 4.825 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccc(F)c1)OCCO3 ZINC000004413755 204044525 /nfs/dbraw/zinc/04/45/25/204044525.db2.gz KWRJEJLUVUTAGO-NRFANRHFSA-N 0 0 379.431 4.798 50 30 GJEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1sc2c(c1C(N)=O)CCCC2 ZINC000004593065 204055685 /nfs/dbraw/zinc/05/56/85/204055685.db2.gz GRYLICRFCLNNEF-FOKLQQMPSA-N 0 0 398.919 4.624 50 30 GJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(C)cc2)C1=O ZINC000004607946 204057333 /nfs/dbraw/zinc/05/73/33/204057333.db2.gz ZZZBDLZDXNUDAV-AQTBWJFISA-N 0 0 379.481 4.847 50 30 GJEARN CCCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N/c1ccccc1 ZINC000004664262 204060329 /nfs/dbraw/zinc/06/03/29/204060329.db2.gz GDISADVQWLQKPL-KIOXBDSISA-N 0 0 382.485 4.718 50 30 GJEARN CCOC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1 ZINC000005709636 204147542 /nfs/dbraw/zinc/14/75/42/204147542.db2.gz ZBPLYSPEMKFAPP-JFMUQQRKSA-N 0 0 375.468 4.812 50 30 GJEARN CCC[C@H]1S/C(=N\N=C\c2ccc(C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000005738713 204149171 /nfs/dbraw/zinc/14/91/71/204149171.db2.gz OXQUGQKLUWCXPA-YGAJUMRDSA-N 0 0 383.492 4.768 50 30 GJEARN Cc1nc2c(sc(=S)n2-c2ccccc2)c(N=NCc2ccccc2)n1 ZINC000005740684 204150101 /nfs/dbraw/zinc/15/01/01/204150101.db2.gz SAZHRZSEBIOBLJ-UDWIEESQSA-N 0 0 377.498 4.966 50 30 GJEARN CC[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000005791250 204151509 /nfs/dbraw/zinc/15/15/09/204151509.db2.gz TZMLSDXOSJFJPP-AUHZZTRPSA-N 0 0 389.883 4.723 50 30 GJEARN Cc1ccc(C(=O)C2=C(N)OC3=C(C(=O)CCC3)[C@H]2c2ccccc2Cl)cc1 ZINC000006190142 204170350 /nfs/dbraw/zinc/17/03/50/204170350.db2.gz JLOANAHOROJKHH-LJQANCHMSA-N 0 0 393.870 4.823 50 30 GJEARN S=C1N=NC(c2ccccc2Cl)N1N=Cc1ccc(Br)cc1 ZINC000006192634 204170209 /nfs/dbraw/zinc/17/02/09/204170209.db2.gz HJXMQROGCLRICR-GIJQJNRQSA-N 0 0 393.697 4.532 50 30 GJEARN COc1ccc(/N=C2/NC(=O)/C(=C/c3c(OC)ccc4ccccc43)S2)cc1 ZINC000005529735 204138031 /nfs/dbraw/zinc/13/80/31/204138031.db2.gz XRGHPRUJGOVJJP-MOSHPQCFSA-N 0 0 390.464 4.749 50 30 GJEARN N#Cc1c(NC(=O)c2ccccc2Br)sc2c1CCCCC2 ZINC000005577124 204141376 /nfs/dbraw/zinc/14/13/76/204141376.db2.gz CIMYZZCMXAMXOO-UHFFFAOYSA-N 0 0 375.291 4.903 50 30 GJEARN Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000005595877 204142080 /nfs/dbraw/zinc/14/20/80/204142080.db2.gz CYBQXAYIQBWUJU-NRFANRHFSA-N 0 0 387.410 4.917 50 30 GJEARN CCc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 ZINC000006819505 204213136 /nfs/dbraw/zinc/21/31/36/204213136.db2.gz WLLIDISGMFNDNF-FUHWJXTLSA-N 0 0 379.887 4.907 50 30 GJEARN C[C@@H](Oc1ccccc1C#N)C(=O)N(CCc1ccccc1)Cc1ccccc1 ZINC000006509008 204181662 /nfs/dbraw/zinc/18/16/62/204181662.db2.gz FNZOWVPMOZVIDM-HXUWFJFHSA-N 0 0 384.479 4.597 50 30 GJEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)ccc1N1CCCCC1 ZINC000006586394 204185027 /nfs/dbraw/zinc/18/50/27/204185027.db2.gz FXKMWCZAVYQZPA-OAHLLOKOSA-N 0 0 383.879 4.608 50 30 GJEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)c1 ZINC000006728420 204196209 /nfs/dbraw/zinc/19/62/09/204196209.db2.gz UBVUNMHKURXIQW-LJQANCHMSA-N 0 0 399.874 4.583 50 30 GJEARN Cc1cccc(-n2c(S[C@H](C)C#N)nc3sc4c(c3c2=O)CCCS4)c1 ZINC000007441493 204241574 /nfs/dbraw/zinc/24/15/74/204241574.db2.gz XJNLIDBYSYVWLS-GFCCVEGCSA-N 0 0 399.566 4.798 50 30 GJEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1NC[C@H]1CCCO1 ZINC000008844519 204291754 /nfs/dbraw/zinc/29/17/54/204291754.db2.gz BIXMRQWNNGBYJV-OAHLLOKOSA-N 0 0 399.834 4.630 50 30 GJEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c12 ZINC000008229818 204266783 /nfs/dbraw/zinc/26/67/83/204266783.db2.gz WZRJSTUKHOJBSR-VAWYXSNFSA-N 0 0 386.411 4.588 50 30 GJEARN C=CCn1c(-c2ccccc2)c(NC(C)=O)s/c1=N\c1ccccc1OC ZINC000026770725 209178180 /nfs/dbraw/zinc/17/81/80/209178180.db2.gz WFAJTJLYUGGCFP-LNVKXUELSA-N 0 0 379.485 4.602 50 30 GJEARN Cc1sc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)nc1-c1ccc(F)c(F)c1 ZINC000009125692 204299881 /nfs/dbraw/zinc/29/98/81/204299881.db2.gz YWFVBITXYGMIFN-NSHDSACASA-N 0 0 399.422 4.674 50 30 GJEARN C=CCn1c(=O)c2c(nc1SCC(=C)Br)sc1c2CCCC1 ZINC000000985043 209166394 /nfs/dbraw/zinc/16/63/94/209166394.db2.gz BYBRSCFMESYOPS-UHFFFAOYSA-N 0 0 397.363 4.524 50 30 GJEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3Oc3ccccc3)CC2)nc1 ZINC000024756016 204825646 /nfs/dbraw/zinc/82/56/46/204825646.db2.gz RKZFZMJRGQMIIZ-UHFFFAOYSA-N 0 0 398.466 4.601 50 30 GJEARN N#Cc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2ccccc2Br)cc1 ZINC000036353472 205012067 /nfs/dbraw/zinc/01/20/67/205012067.db2.gz IEHSISZSMZQMNG-CQSZACIVSA-N 0 0 393.244 4.630 50 30 GJEARN N#Cc1ccc([C@@H]2CC(=O)Nc3c2ncn3-c2ccc(C(F)(F)F)cc2)cc1 ZINC000036354281 205012626 /nfs/dbraw/zinc/01/26/26/205012626.db2.gz FYQIDNLZJOWALV-INIZCTEOSA-N 0 0 382.345 4.886 50 30 GJEARN C[C@@H](OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000006052343 205774768 /nfs/dbraw/zinc/77/47/68/205774768.db2.gz HKUGTSHSYGTXQE-MRXNPFEDSA-N 0 0 386.407 4.535 50 30 GJEARN CCc1sc2nc(S[C@@H](C)C#N)n(Cc3ccc(C)cc3)c(=O)c2c1C ZINC000006079131 211573994 /nfs/dbraw/zinc/57/39/94/211573994.db2.gz ACHUBNBTPSIXLB-ZDUSSCGKSA-N 0 0 383.542 4.690 50 30 GJEARN N#Cc1ccc(-c2cccc(CNC(=O)C[C@@H]3OCCc4ccsc43)c2)s1 ZINC000095399663 211238372 /nfs/dbraw/zinc/23/83/72/211238372.db2.gz YYCPXDUUGXYNCN-SFHVURJKSA-N 0 0 394.521 4.669 50 30 GJEARN N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(F)(F)F ZINC000077292600 211129384 /nfs/dbraw/zinc/12/93/84/211129384.db2.gz JWKXVHLIRTVXLD-UHFFFAOYSA-N 0 0 389.086 4.671 50 30 in-vitro GJEARN N#Cc1c(N)nc(-c2ccc(Oc3ccc(Cl)c(F)c3)cc2)c(C#N)c1C#N ZINC000020405351 210331324 /nfs/dbraw/zinc/33/13/24/210331324.db2.gz UBXJRKJEALPURY-UHFFFAOYSA-N 0 0 389.777 4.531 50 30 GJEARN C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1C1CCCCC1 ZINC000008753521 221055998 /nfs/dbraw/zinc/05/59/98/221055998.db2.gz SXNFZYCFQBASKP-IBGZPJMESA-N 0 0 396.560 4.624 50 30 GJEARN COc1ccc(C(=O)C=CNc2ccc(Cl)c(Br)c2)cc1OC ZINC000001151993 533274003 /nfs/dbraw/zinc/27/40/03/533274003.db2.gz VOMKHVAIQPNLIC-BQYQJAHWSA-N 0 0 396.668 4.928 50 30 GJEARN COc1ccc(CC(=O)O[C@H](C(=O)Nc2ccccc2)c2ccccc2)cc1 ZINC000328592421 533452482 /nfs/dbraw/zinc/45/24/82/533452482.db2.gz CLSFQSJSLCUXEO-QFIPXVFZSA-N 0 0 375.424 4.810 50 30 GJEARN COc1ccc(C2=C(Nc3ccc(OC)cc3OC)c3ccccc3C2=O)cc1 ZINC000101093014 533428856 /nfs/dbraw/zinc/42/88/56/533428856.db2.gz BSJNZMLMDIBSNP-UHFFFAOYSA-N 0 0 387.435 4.889 50 30 GJEARN COc1cc(/C=C\C(=O)Nc2ccc(CC#N)cc2)cc(Cl)c1OC(C)C ZINC000096248576 533481816 /nfs/dbraw/zinc/48/18/16/533481816.db2.gz DXHNOUITUKCFJG-TWGQIWQCSA-N 0 0 384.863 4.854 50 30 GJEARN CCc1ccccc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(C)cc32)CC1 ZINC000064473912 136156825 /nfs/dbraw/zinc/15/68/25/136156825.db2.gz UMFUCTJYGVZMBH-UHFFFAOYSA-N 0 0 398.510 4.832 50 30 GJEARN N#Cc1cccc(OCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)c1 ZINC000007151353 136195193 /nfs/dbraw/zinc/19/51/93/136195193.db2.gz VWRVJYBCGBIAJJ-OAQYLSRUSA-N 0 0 386.476 4.817 50 30 GJEARN Cc1cc(Cl)ccc1OCc1nnc(SCC#N)n1C1CCCCC1 ZINC000008645941 533792864 /nfs/dbraw/zinc/79/28/64/533792864.db2.gz ZLFDMZRNPKOHLR-UHFFFAOYSA-N 0 0 376.913 4.940 50 30 GJEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000035895374 518593597 /nfs/dbraw/zinc/59/35/97/518593597.db2.gz NWFHFVVSRPURLP-BHIFYINESA-N 0 0 399.469 4.968 50 30 GJEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000035895371 518594672 /nfs/dbraw/zinc/59/46/72/518594672.db2.gz NWFHFVVSRPURLP-FDFHNCONSA-N 0 0 399.469 4.968 50 30 GJEARN C=C(C)COc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1 ZINC000000651651 518613797 /nfs/dbraw/zinc/61/37/97/518613797.db2.gz DSCHYKGGFYWWCJ-NVMNQCDNSA-N 0 0 398.802 4.548 50 30 GJEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc(CC)cc2c1=O ZINC000003231291 518640867 /nfs/dbraw/zinc/64/08/67/518640867.db2.gz HIIOHTOTRROOSW-UHFFFAOYSA-N 0 0 384.526 4.572 50 30 GJEARN C=C1[C@@H](C(=O)Nc2c(C)cccc2CC)[C@@H]1C(=O)Nc1c(C)cccc1CC ZINC000000858495 518666315 /nfs/dbraw/zinc/66/63/15/518666315.db2.gz QCGXXYLFUGPRCZ-WOJBJXKFSA-N 0 0 376.500 4.808 50 30 GJEARN C=CCN(C(=O)CN1CCc2sccc2[C@H]1c1cccs1)c1ccccc1 ZINC000036447632 518732668 /nfs/dbraw/zinc/73/26/68/518732668.db2.gz AYZPZFJHVQNWKO-QFIPXVFZSA-N 0 0 394.565 4.976 50 30 GJEARN C=CCNC(=O)CCc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1C ZINC000037547230 518885586 /nfs/dbraw/zinc/88/55/86/518885586.db2.gz XKHBUUZICODVAY-UHFFFAOYSA-N 0 0 393.462 4.655 50 30 GJEARN C=CCNC(=O)CCc1c(C)nn(-c2ccccc2C)c1Oc1ccc(C)cc1 ZINC000037547315 518885744 /nfs/dbraw/zinc/88/57/44/518885744.db2.gz XTOJSHFGJRJWLV-UHFFFAOYSA-N 0 0 389.499 4.825 50 30 GJEARN C=CCNC(=O)N(Cc1cccnc1)c1ccc(Oc2ccc(C)cc2C)nc1 ZINC000034898409 518902935 /nfs/dbraw/zinc/90/29/35/518902935.db2.gz RZDQPHMLEKEZHT-UHFFFAOYSA-N 0 0 388.471 4.788 50 30 GJEARN C=CCNC(=O)c1cc2scc(Br)c2n1Cc1ccc(F)cc1 ZINC000037543117 518933529 /nfs/dbraw/zinc/93/35/29/518933529.db2.gz GECIGNZDNYGJCF-UHFFFAOYSA-N 0 0 393.281 4.569 50 30 GJEARN C=CCNC(=O)c1csc(-c2cccc(OCc3ccc(F)cc3F)c2)n1 ZINC000034712879 518946900 /nfs/dbraw/zinc/94/69/00/518946900.db2.gz MHZHYMJOGJLCSB-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCNC(=O)c1csc(-c2ccccc2OCc2cc(F)ccc2F)n1 ZINC000034714397 518947217 /nfs/dbraw/zinc/94/72/17/518947217.db2.gz JFBVPLBMRRXYBO-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCOc1ccc(/C=C2/CCn3c2nc2cc(Cl)ccc2c3=O)cc1OC ZINC000097992380 519013849 /nfs/dbraw/zinc/01/38/49/519013849.db2.gz ADEATUVFONTVDD-PTNGSMBKSA-N 0 0 394.858 4.568 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OCC ZINC000015010806 519015740 /nfs/dbraw/zinc/01/57/40/519015740.db2.gz HULOQLLGMFAEPI-ZHZULCJRSA-N 0 0 395.480 4.887 50 30 GJEARN C=CCSc1nc2n(n1)[C@H](c1ccc(O)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000101324147 519082471 /nfs/dbraw/zinc/08/24/71/519082471.db2.gz TZGVODVTKKPDBL-QGZVFWFLSA-N 0 0 382.489 4.569 50 30 GJEARN C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000017167206 519125682 /nfs/dbraw/zinc/12/56/82/519125682.db2.gz OTZQDSGBLAHDJG-UYRXBGFRSA-N 0 0 395.480 4.669 50 30 GJEARN CC(C)(C)c1noc2c1[C@H](c1ccc(O)c(O)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020723446 519138037 /nfs/dbraw/zinc/13/80/37/519138037.db2.gz MPKLWPLZYLEYPF-MRXNPFEDSA-N 0 0 382.460 4.584 50 30 GJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccs1 ZINC000002522914 519211288 /nfs/dbraw/zinc/21/12/88/519211288.db2.gz HAUZVPGWIUAIRB-UHFFFAOYSA-N 0 0 384.530 4.540 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1C1CCCCC1 ZINC000002660634 519220548 /nfs/dbraw/zinc/22/05/48/519220548.db2.gz XWEWULGZIYCHOP-UHFFFAOYSA-N 0 0 396.560 4.731 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccc(C)cc1 ZINC000005499545 519225581 /nfs/dbraw/zinc/22/55/81/519225581.db2.gz BPPAWWGKSUQMGQ-UHFFFAOYSA-N 0 0 392.528 4.733 50 30 GJEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nnc1-c1ccccc1 ZINC000004285544 519229636 /nfs/dbraw/zinc/22/96/36/519229636.db2.gz YFVQOFQSEXNUPS-UHFFFAOYSA-N 0 0 388.496 4.896 50 30 GJEARN C=CCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nnc1-c1ccco1 ZINC000009327635 519248220 /nfs/dbraw/zinc/24/82/20/519248220.db2.gz UAOMTIYQDHNQQX-UHFFFAOYSA-N 0 0 399.863 4.720 50 30 GJEARN C=CCn1c(S[C@H](C)C(=O)c2cc(C)ccc2C)nc2sccc2c1=O ZINC000012766286 519258015 /nfs/dbraw/zinc/25/80/15/519258015.db2.gz PUSGPFCFGFKHHN-CQSZACIVSA-N 0 0 384.526 4.624 50 30 GJEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2cccc(Br)c2)CC(=O)O3)C1=O ZINC000218342259 519393067 /nfs/dbraw/zinc/39/30/67/519393067.db2.gz AACGEOUEKKIVKC-AWEZNQCLSA-N 0 0 399.240 4.759 50 30 GJEARN CCCCCCCCc1c(O)nc(SCC[NH+](CCC)CCC)[n-]c1=O ZINC000098044712 520049054 /nfs/dbraw/zinc/04/90/54/520049054.db2.gz QCQWEUWULMZSPF-UHFFFAOYSA-N 0 0 383.602 4.593 50 30 GJEARN CCCCCCNC(=NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000012562216 520074491 /nfs/dbraw/zinc/07/44/91/520074491.db2.gz LRUAXLBSLCGAGF-UHFFFAOYSA-N 0 0 378.925 4.645 50 30 GJEARN CC1(C)CC(=O)C(C(c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100007464 520253539 /nfs/dbraw/zinc/25/35/39/520253539.db2.gz ZQYZRTIMBYSWRU-LJQANCHMSA-N 0 0 386.463 4.685 50 30 GJEARN CCCCCSc1nc2n(n1)[C@H](c1ccccc1C)C1C(=O)CCCC1=N2 ZINC000006738208 520273346 /nfs/dbraw/zinc/27/33/46/520273346.db2.gz VKFAHYQCORJJJR-LJQANCHMSA-N 0 0 382.533 4.891 50 30 GJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016741709 520330571 /nfs/dbraw/zinc/33/05/71/520330571.db2.gz AJCWFRCWLCNXHN-HXUWFJFHSA-N 0 0 393.483 4.639 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccs1 ZINC000020069021 520497825 /nfs/dbraw/zinc/49/78/25/520497825.db2.gz FXDQHRSFDNDGEB-OPAMFIHVSA-N 0 0 393.508 4.673 50 30 GJEARN CCOc1c(Cl)cc(Cl)cc1C(=O)N=C(N)NC1CCCCCCC1 ZINC000071775206 520598526 /nfs/dbraw/zinc/59/85/26/520598526.db2.gz ZVLXWHUHZDFVKG-UHFFFAOYSA-N 0 0 386.323 4.550 50 30 GJEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000025761684 520683248 /nfs/dbraw/zinc/68/32/48/520683248.db2.gz OPGFGDNFRNOFSE-VRGWTNJWSA-N 0 0 385.463 4.783 50 30 GJEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccs2)C2=C(CCCC2=O)N1 ZINC000019781550 520823023 /nfs/dbraw/zinc/82/30/23/520823023.db2.gz YBXWGMLXMBJFCL-QFIPXVFZSA-N 0 0 393.508 4.502 50 30 GJEARN CCOc1ccc(/C=C\C(=O)c2ccc(OC(F)F)c(OC)c2)cc1OC ZINC000096759044 520851178 /nfs/dbraw/zinc/85/11/78/520851178.db2.gz FUXGFRVLWQKBHL-YVMONPNESA-N 0 0 378.371 4.600 50 30 GJEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCCC)=C(C)NC2=C1C(=O)CCC2 ZINC000004062273 520917168 /nfs/dbraw/zinc/91/71/68/520917168.db2.gz DMJCQAHDJXLIBS-JOCHJYFZSA-N 0 0 397.515 4.787 50 30 GJEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000005093491 521117923 /nfs/dbraw/zinc/11/79/23/521117923.db2.gz VGVHIICSNWUOKN-PEHOWQFQSA-N 0 0 395.528 4.720 50 30 GJEARN CCOC(=O)[C@H](Cc1ccccc1)C(C)N=Nc1nc2ccccc2[nH]c1=S ZINC000005002586 521253747 /nfs/dbraw/zinc/25/37/47/521253747.db2.gz PJKVVNANRYYHGX-DNPFKWNUSA-N 0 0 394.500 4.502 50 30 GJEARN CCCCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)cc1 ZINC000005551219 521269236 /nfs/dbraw/zinc/26/92/36/521269236.db2.gz UHILQVXSJVNFRS-UYRXBGFRSA-N 0 0 382.485 4.635 50 30 GJEARN CCOC(=O)c1cc(-c2ccc(Cl)cc2)oc1/C=N/OC(=O)c1ccccc1 ZINC000004390796 521423428 /nfs/dbraw/zinc/42/34/28/521423428.db2.gz HZCHUDFZFJLFDY-YDZHTSKRSA-N 0 0 397.814 4.968 50 30 GJEARN CCSc1nncn1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1 ZINC000036611499 521799293 /nfs/dbraw/zinc/79/92/93/521799293.db2.gz ZBISNWRNIVMKIC-DNTJNYDQSA-N 0 0 397.287 4.751 50 30 GJEARN COc1cc(/C=C\C(=O)OCc2ccc(Cl)c(Cl)c2)ccc1OCC#N ZINC000006497903 521982294 /nfs/dbraw/zinc/98/22/94/521982294.db2.gz KBPOSBLQIUKALL-DAXSKMNVSA-N 0 0 392.238 4.661 50 30 GJEARN COC(=O)c1ccc(Cl)c(-c2ccc(C=NNc3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000004599613 522054876 /nfs/dbraw/zinc/05/48/76/522054876.db2.gz DOLCYADAXVJGPW-SRZZPIQSSA-N 0 0 399.790 4.741 50 30 GJEARN CN(C)c1ccc([C@H]2CC(=O)C=C(NCCSCc3ccc(F)cc3)C2)cc1 ZINC000004338093 522250192 /nfs/dbraw/zinc/25/01/92/522250192.db2.gz YZEFWHXRJVKMKL-LJQANCHMSA-N 0 0 398.547 4.745 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000019772515 522881621 /nfs/dbraw/zinc/88/16/21/522881621.db2.gz SDEUISWINUKZNY-QFIPXVFZSA-N 0 0 389.451 4.620 50 30 GJEARN COc1ccc(-n2cccc2/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1 ZINC000034138444 523337295 /nfs/dbraw/zinc/33/72/95/523337295.db2.gz ZOWLCKKQGGPNDZ-UYRXBGFRSA-N 0 0 393.443 4.517 50 30 GJEARN COc1ccc(C(=O)/C=C\c2c(C)nn(-c3ccccc3)c2Cl)cc1OC ZINC000096766926 523543920 /nfs/dbraw/zinc/54/39/20/523543920.db2.gz WBKOTEVVEWGNGR-KHPPLWFESA-N 0 0 382.847 4.747 50 30 GJEARN COc1ccc(CC/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1OC ZINC000002277198 523913910 /nfs/dbraw/zinc/91/39/10/523913910.db2.gz RTOBRRWIXFTYGB-OEAKJJBVSA-N 0 0 383.879 4.513 50 30 GJEARN CC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccccc1 ZINC000017207212 523946681 /nfs/dbraw/zinc/94/66/81/523946681.db2.gz DEGQLUDNLRUZQM-GESCJFKXSA-N 0 0 395.528 4.754 50 30 GJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccc(F)cc1Cl ZINC000018142250 524034672 /nfs/dbraw/zinc/03/46/72/524034672.db2.gz LOMYHYVTOVUABK-ODLFYWEKSA-N 0 0 387.838 4.517 50 30 GJEARN CCc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000006381253 524052492 /nfs/dbraw/zinc/05/24/92/524052492.db2.gz BQOBOOXWIODTJC-NRFANRHFSA-N 0 0 387.435 4.621 50 30 GJEARN C[C@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4ccccc4o2)O3)C1 ZINC000020646614 524091560 /nfs/dbraw/zinc/09/15/60/524091560.db2.gz AKGDYBVHNXMFTN-QZDMBBGESA-N 0 0 389.451 4.987 50 30 biogenic GJEARN C[C@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c[nH]c4ccccc24)O3)C1 ZINC000020650772 524093253 /nfs/dbraw/zinc/09/32/53/524093253.db2.gz CSQCFVSYVANDJX-PWKYRQDESA-N 0 0 388.467 4.722 50 30 GJEARN COc1cccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000028051651 524136148 /nfs/dbraw/zinc/13/61/48/524136148.db2.gz BFELIVYYWYPKST-HTAPYJJXSA-N 0 0 386.451 4.950 50 30 GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)c1 ZINC000102800964 524531308 /nfs/dbraw/zinc/53/13/08/524531308.db2.gz MIRYHCSYBZJOSJ-JBCNATCCSA-N 0 0 387.410 4.760 50 30 GJEARN C[C@@H](NC(=O)CSc1nc2ccccc2n1CCC#N)c1cccc(Cl)c1 ZINC000032957490 525125111 /nfs/dbraw/zinc/12/51/11/525125111.db2.gz IIZPLXREXXKZTE-CQSZACIVSA-N 0 0 398.919 4.573 50 30 GJEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 ZINC000018042402 525230402 /nfs/dbraw/zinc/23/04/02/525230402.db2.gz RVXLRFFADANDKP-QFIPXVFZSA-N 0 0 390.458 4.741 50 30 GJEARN COc1ccc([C@H]2CC(=O)C=C(Nc3sc4c(c3C#N)CCCC4)C2)cc1 ZINC000100151123 525401726 /nfs/dbraw/zinc/40/17/26/525401726.db2.gz BQFVHBQPLUMAHS-OAHLLOKOSA-N 0 0 378.497 4.950 50 30 GJEARN Cc1ccccc1[C@H]1CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000009331949 525433504 /nfs/dbraw/zinc/43/35/04/525433504.db2.gz AIWYHPFASDKEOY-QVKFZJNVSA-N 0 0 390.874 4.656 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000018101975 525533088 /nfs/dbraw/zinc/53/30/88/525533088.db2.gz DVMRNCHNWCMWFX-XPUQUNOQSA-N 0 0 378.447 4.651 50 30 GJEARN COc1cccc(/C=C2\Oc3cc(OCc4cccc(OC)c4)ccc3C2=O)c1 ZINC000005960657 525767294 /nfs/dbraw/zinc/76/72/94/525767294.db2.gz QLUOQCXMURUIHH-QRVIBDJDSA-N 0 0 388.419 4.899 50 30 biogenic GJEARN COc1cccc(CN=Nc2nc(-c3ccc(C)cc3)nc3ccccc32)c1O ZINC000004989850 525773846 /nfs/dbraw/zinc/77/38/46/525773846.db2.gz QDMSYJKUCGTBRF-ZVHZXABRSA-N 0 0 384.439 4.765 50 30 GJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000017017086 526025763 /nfs/dbraw/zinc/02/57/63/526025763.db2.gz SVTZXJVOJPXBST-JOCHJYFZSA-N 0 0 383.447 4.774 50 30 GJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000017160993 526028065 /nfs/dbraw/zinc/02/80/65/526028065.db2.gz GNJGXFWSKDZDRD-HXUWFJFHSA-N 0 0 391.398 4.506 50 30 GJEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC3(C#N)CCCCC3)c2n1 ZINC000013223405 526131752 /nfs/dbraw/zinc/13/17/52/526131752.db2.gz NNHZUCAZUNIMHX-UHFFFAOYSA-N 0 0 392.286 4.572 50 30 GJEARN Fc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000004478005 526322441 /nfs/dbraw/zinc/32/24/41/526322441.db2.gz ICYCMEHHAFFZMN-BUVRLJJBSA-N 0 0 399.433 4.944 50 30 GJEARN Fc1ccc(COc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000001093108 526343171 /nfs/dbraw/zinc/34/31/71/526343171.db2.gz ZIWDTTMQTZMAFR-YZSQISJMSA-N 0 0 390.458 4.992 50 30 GJEARN Cc1noc2c1[C@@H](c1cccc(C)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028052998 526675271 /nfs/dbraw/zinc/67/52/71/526675271.db2.gz YYUYJWQOGMNANW-VGOFRKELSA-N 0 0 386.451 4.955 50 30 GJEARN Cc1noc2c1[C@@H](c1ccccc1F)C1=C(C[C@H](c3ccccc3O)CC1=O)N2 ZINC000033321177 526676491 /nfs/dbraw/zinc/67/64/91/526676491.db2.gz PHRUYXRDEOUBGD-YEJXKQKISA-N 0 0 390.414 4.786 50 30 GJEARN Cc1noc2c1[C@H](c1ccsc1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000020724625 526676774 /nfs/dbraw/zinc/67/67/74/526676774.db2.gz YCDKFTRVRHGDJY-KUHUBIRLSA-N 0 0 378.453 4.708 50 30 GJEARN N=C(NOC(=O)c1ccc(-c2cccs2)s1)c1ccc(C(F)(F)F)cc1 ZINC000004389915 526810061 /nfs/dbraw/zinc/81/00/61/526810061.db2.gz NLGUGJFMARHWAY-UHFFFAOYSA-N 0 0 396.415 4.973 50 30 GJEARN N=C(NOC(=O)c1ccc(Cl)cc1)c1cccc(CSc2ccccn2)c1 ZINC000004344781 526810312 /nfs/dbraw/zinc/81/03/12/526810312.db2.gz MZWKERYRKDTVNP-UHFFFAOYSA-N 0 0 397.887 4.505 50 30 GJEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/C=C\c1ccccc1 ZINC000033711040 527040296 /nfs/dbraw/zinc/04/02/96/527040296.db2.gz JFGKMJPRMYMQPB-WLTDFXCXSA-N 0 0 385.286 4.897 50 30 GJEARN O=C1N/C(=N/N=C(/Cc2ccccc2)c2ccccc2)S[C@@H]1c1ccccc1 ZINC000005646985 527040961 /nfs/dbraw/zinc/04/09/61/527040961.db2.gz WZBSNTFNJNRRLN-VUSVCRIZSA-N 0 0 385.492 4.594 50 30 GJEARN O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1ccc(N2CCCCCC2)o1 ZINC000027571012 527043107 /nfs/dbraw/zinc/04/31/07/527043107.db2.gz IBPPVKBJZSDADR-GHRIWEEISA-N 0 0 385.464 4.691 50 30 GJEARN O=C1c2ccccc2C(=O)C1c1cc(=O)c2ccccc2n1Cc1ccccc1 ZINC000100430396 527128629 /nfs/dbraw/zinc/12/86/29/527128629.db2.gz WJEIBMCRCJLDJO-UHFFFAOYSA-N 0 0 379.415 4.939 50 30 GJEARN CC(=O)[C@H](C)CCCCC(=O)NCc1nc2cc(Br)ccc2o1 ZINC000328591780 527139179 /nfs/dbraw/zinc/13/91/79/527139179.db2.gz JHCXGLNIFHEBIA-LLVKDONJSA-N 0 0 381.270 4.832 50 30 GJEARN C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc32)nnc1-c1ccoc1C ZINC000006911102 527347153 /nfs/dbraw/zinc/34/71/53/527347153.db2.gz UZWWPIVISJWKAB-CQSZACIVSA-N 0 0 392.484 4.877 50 30 GJEARN O=C(Nc1ccccc1F)Nc1c(=O)oc2ccccc2c1NC1CCCC1 ZINC000028048859 527499769 /nfs/dbraw/zinc/49/97/69/527499769.db2.gz HTXCNMBNZKHARP-UHFFFAOYSA-N 0 0 381.407 4.944 50 30 GJEARN O=C(NCc1ccccc1)Nc1c(=O)oc2ccccc2c1NC1CCCC1 ZINC000028048865 527499806 /nfs/dbraw/zinc/49/98/06/527499806.db2.gz 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391.496 4.840 50 30 GJEARN CCCOc1ccc(CN=Nc2ccnc(SCc3ccccc3)n2)c(O)c1 ZINC000008295285 520323698 /nfs/dbraw/zinc/32/36/98/520323698.db2.gz NLDKERHCMXUNOR-OEAKJJBVSA-N 0 0 394.500 4.709 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)C)cc1 ZINC000019901586 520495774 /nfs/dbraw/zinc/49/57/74/520495774.db2.gz DTJZUQNFZWKBNY-NRFANRHFSA-N 0 0 381.516 4.977 50 30 GJEARN CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)cc(Cl)c1O ZINC000033291580 520632787 /nfs/dbraw/zinc/63/27/87/520632787.db2.gz NBXHOAGEDTWXRW-YBEGLDIGSA-N 0 0 388.876 4.644 50 30 GJEARN CCCCOC(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000100037632 520719673 /nfs/dbraw/zinc/71/96/73/520719673.db2.gz MAHJYTPCAWRLSP-UDWIEESQSA-N 0 0 376.250 4.862 50 30 GJEARN CCCCOc1ccc([C@@H]2c3c(N)c(C#N)sc3NC(C)=C2C(C)=O)cc1 ZINC000004402433 520894904 /nfs/dbraw/zinc/89/49/04/520894904.db2.gz ULEOIBMVJSRCBU-SFHVURJKSA-N 0 0 381.501 4.801 50 30 GJEARN CCCCOc1ccc([C@H]2c3c(N)c(C#N)sc3NC(C)=C2C(C)=O)cc1 ZINC000004402434 520898852 /nfs/dbraw/zinc/89/88/52/520898852.db2.gz ULEOIBMVJSRCBU-GOSISDBHSA-N 0 0 381.501 4.801 50 30 GJEARN CCOc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1 ZINC000252429489 520932090 /nfs/dbraw/zinc/93/20/90/520932090.db2.gz UXCILHKQXKKNLU-UHFFFAOYSA-N 0 0 393.299 4.822 50 30 GJEARN CC1CCN(CN2c3ccccc3/C(=N/c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000100153290 521016316 /nfs/dbraw/zinc/01/63/16/521016316.db2.gz AQFASMDJXBWGCO-GFMRDNFCSA-N 0 0 385.870 4.636 50 30 GJEARN CCOC(=O)c1c(-c2ccccc2)csc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000100772846 521372433 /nfs/dbraw/zinc/37/24/33/521372433.db2.gz ZWNJBNLRNAVTDJ-FSJBWODESA-N 0 0 397.496 4.869 50 30 GJEARN CCSc1nnc(NN=Cc2ccccc2OCc2ccccc2Cl)[nH]1 ZINC000008325745 521794660 /nfs/dbraw/zinc/79/46/60/521794660.db2.gz OOBCMTIOAYCNEL-RGVLZGJSSA-N 0 0 387.896 4.595 50 30 GJEARN CCc1ccccc1/N=C1\S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1CC ZINC000101565215 521803649 /nfs/dbraw/zinc/80/36/49/521803649.db2.gz HCJHKOAPLLRJKK-OCIPIQTLSA-N 0 0 379.529 4.939 50 30 GJEARN CC[C@H](C)c1ccccc1OCCn1cc(/C=N/n2cnnc2)c2ccccc21 ZINC000005092498 522048654 /nfs/dbraw/zinc/04/86/54/522048654.db2.gz AWFKKQNUEFMAMA-NEOOYVHHSA-N 0 0 387.487 4.708 50 30 GJEARN COC(=O)c1ccc(N2[C@]3(C#N)CCCC[C@@H]3C[C@H]3CCCC[C@]32C#N)cc1 ZINC000102667722 522083969 /nfs/dbraw/zinc/08/39/69/522083969.db2.gz QFDDWPDUHMHVIP-VKGYTVAMSA-N 0 0 377.488 4.588 50 30 GJEARN CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000103754364 522128712 /nfs/dbraw/zinc/12/87/12/522128712.db2.gz OIGQAZAWPWMJQS-HZHRSRAPSA-N 0 0 385.427 4.726 50 30 GJEARN CN(C)c1ccc(/C=C2/S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)cc1 ZINC000008036169 522130528 /nfs/dbraw/zinc/13/05/28/522130528.db2.gz OSOKXYUDEFHGNU-MHWRWJLKSA-N 0 0 391.418 4.663 50 30 GJEARN COc1cc([C@H]2c3c(onc3C(C)(C)C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000020723406 522970983 /nfs/dbraw/zinc/97/09/83/522970983.db2.gz IVUZPQRJURWEGM-QGZVFWFLSA-N 0 0 396.487 4.887 50 30 GJEARN CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1 ZINC000253534528 523304773 /nfs/dbraw/zinc/30/47/73/523304773.db2.gz LNURYWGKYJSNOL-HBMYZZFVSA-N 0 0 396.575 4.869 50 30 GJEARN COc1ccc(Br)cc1/C=C\C(=O)c1ccc(OC(F)F)cc1 ZINC000033497176 523491540 /nfs/dbraw/zinc/49/15/40/523491540.db2.gz YNGFNAMCCWZSQN-YWEYNIOJSA-N 0 0 383.188 4.955 50 30 GJEARN Cc1cc(C(F)(F)F)nc(NC(=N)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000017885330 524205913 /nfs/dbraw/zinc/20/59/13/524205913.db2.gz VSAVIAYVCDDJNV-UHFFFAOYSA-N 0 0 387.365 4.654 50 30 GJEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cccc3ccccc32)c1 ZINC000005737578 524408136 /nfs/dbraw/zinc/40/81/36/524408136.db2.gz BTKWBLCMXLTPFL-UHFFFAOYSA-N 0 0 386.451 4.560 50 30 GJEARN Cc1ccc(COc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 ZINC000033961035 524628997 /nfs/dbraw/zinc/62/89/97/524628997.db2.gz HOUZPZVLOBVCRY-HZHRSRAPSA-N 0 0 381.545 4.705 50 30 GJEARN Cc1ccc(C[C@H](C#N)Sc2nnc(Cc3cccs3)n2C2CC2)cc1 ZINC000007844601 524671273 /nfs/dbraw/zinc/67/12/73/524671273.db2.gz AKKULBLHTSYDCV-GOSISDBHSA-N 0 0 380.542 4.801 50 30 GJEARN Cc1ccccc1N/N=C(\C#N)c1nc(-c2cc3ccccc3oc2=O)cs1 ZINC000038205854 525218869 /nfs/dbraw/zinc/21/88/69/525218869.db2.gz QEEOCQZKZHKCKL-KOEQRZSOSA-N 0 0 386.436 4.565 50 30 GJEARN Cc1ccc(NC(=O)c2sc(/N=C/N(C)C)nc2-c2ccccc2)cc1C ZINC000100611138 525265172 /nfs/dbraw/zinc/26/51/72/525265172.db2.gz BUCDVPWEVOYOFH-LPYMAVHISA-N 0 0 378.501 4.901 50 30 GJEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccccc3F)cc2)cc1 ZINC000005652792 525597575 /nfs/dbraw/zinc/59/75/75/525597575.db2.gz GKJSKWAMJYTCND-XNTDXEJSSA-N 0 0 395.455 4.831 50 30 GJEARN COc1ccc2c(c1)c(C(=O)C1=CN(C)CCc3c4ccccc4[nH]c31)c(C)n2C ZINC000079193149 525599749 /nfs/dbraw/zinc/59/97/49/525599749.db2.gz LBJXVVJZAHLJFP-UHFFFAOYSA-N 0 0 399.494 4.688 50 30 biogenic GJEARN Cc1ccc(-n2c(-c3ccccc3)nn(CN(C)C[C@@H](C)C#N)c2=S)cc1C ZINC000048343134 525892780 /nfs/dbraw/zinc/89/27/80/525892780.db2.gz ALOGVANBPGSKRJ-INIZCTEOSA-N 0 0 391.544 4.736 50 30 GJEARN Cc1c2ccccc2oc1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000003281903 525983491 /nfs/dbraw/zinc/98/34/91/525983491.db2.gz NGPSHNRQYWUTRZ-FYJGNVAPSA-N 0 0 389.451 4.779 50 30 GJEARN O=C(Oc1ccc(/C=N/c2cccc(Br)c2)cc1)c1ccccn1 ZINC000100852752 526439021 /nfs/dbraw/zinc/43/90/21/526439021.db2.gz NPWUEMWENWORTL-LPYMAVHISA-N 0 0 381.229 4.814 50 30 GJEARN N#CCCN(C(=O)CSc1nc(-c2ccccc2)cs1)c1ccccc1F ZINC000005971810 526450559 /nfs/dbraw/zinc/45/05/59/526450559.db2.gz CPTHMBQNYSGLGV-UHFFFAOYSA-N 0 0 397.500 4.988 50 30 GJEARN O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)ON1C(=O)CCC1=O ZINC000000641883 526455875 /nfs/dbraw/zinc/45/58/75/526455875.db2.gz YBNMDCCMCLUHBL-UHFFFAOYSA-N 0 0 385.419 4.514 50 30 in-vitro GJEARN Cc1noc2c1[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000033321054 526676619 /nfs/dbraw/zinc/67/66/19/526676619.db2.gz INKSDMUMZGWOMG-INIZCTEOSA-N 0 0 387.277 4.946 50 30 GJEARN C=C(C)Cn1c(C(=O)NCc2ccccc2)cc2scc(Br)c21 ZINC000096280449 526721337 /nfs/dbraw/zinc/72/13/37/526721337.db2.gz PUOCCYZKCQOXJV-UHFFFAOYSA-N 0 0 389.318 4.971 50 30 GJEARN N=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000004577033 526810491 /nfs/dbraw/zinc/81/04/91/526810491.db2.gz IQALEPIBMDVMAI-UHFFFAOYSA-N 0 0 378.042 4.778 50 30 GJEARN O=C1N/C(=N/c2ccccc2)S/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000015008815 527042038 /nfs/dbraw/zinc/04/20/38/527042038.db2.gz COBYKQHIOTVEAX-LZYBPNLTSA-N 0 0 398.285 4.822 50 30 GJEARN O=C1c2ccc([O-])c(C[NH+]3CCCCC3)c2O/C1=C\c1cc2ccccc2o1 ZINC000009531829 527122235 /nfs/dbraw/zinc/12/22/35/527122235.db2.gz WXARJPLMINWLKJ-BKUYFWCQSA-N 0 0 375.424 4.741 50 30 biogenic GJEARN C=CCn1c(C)nnc1SCC(=O)c1c2ccccc2[nH]c1-c1ccccc1 ZINC000006908966 527302984 /nfs/dbraw/zinc/30/29/84/527302984.db2.gz UOCLZBXLLBEPGL-UHFFFAOYSA-N 0 0 388.496 4.896 50 30 GJEARN O=C(NC1CCCC1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000021722319 527506177 /nfs/dbraw/zinc/50/61/77/527506177.db2.gz HLRGNFBGEWADQQ-JOCHJYFZSA-N 0 0 391.471 4.912 50 30 GJEARN O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Cl ZINC000082093526 527587698 /nfs/dbraw/zinc/58/76/98/527587698.db2.gz ASUPHKMPUWYOMO-GOSISDBHSA-N 0 0 386.879 4.926 50 30 GJEARN CCc1ccccc1NC(=NC(=O)c1ccc(C)c(C)c1)NCc1ccccn1 ZINC000046126102 570209915 /nfs/dbraw/zinc/20/99/15/570209915.db2.gz RRHDQNGIBUVJCL-UHFFFAOYSA-N 0 0 386.499 4.659 50 30 GJEARN CC(C)c1ccc(NC(=NC(=O)c2cccc(F)c2)NCc2cccnc2)cc1 ZINC000046127725 570210537 /nfs/dbraw/zinc/21/05/37/570210537.db2.gz CAPSBQMHXHNRAR-UHFFFAOYSA-N 0 0 390.462 4.742 50 30 GJEARN CC(C)c1cccc(NC(=NC(=O)c2cccc(F)c2)NCc2cccnc2)c1 ZINC000046128745 570210881 /nfs/dbraw/zinc/21/08/81/570210881.db2.gz CPRIWSKPWUZCOL-UHFFFAOYSA-N 0 0 390.462 4.742 50 30 GJEARN CC1(C)CC(=O)C(C(c2cccc(O)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000096182636 570218709 /nfs/dbraw/zinc/21/87/09/570218709.db2.gz LEMQEMSZFIOZAJ-UHFFFAOYSA-N 0 0 384.472 4.878 50 30 GJEARN CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 ZINC000006046370 570222775 /nfs/dbraw/zinc/22/27/75/570222775.db2.gz FEHNDNMVVGVIMD-HSZRJFAPSA-N 0 0 398.462 4.776 50 30 GJEARN CCN(CC)C(=O)c1sc(NC(=O)c2cccc3ccccc32)c(C#N)c1C ZINC000006046316 570222914 /nfs/dbraw/zinc/22/29/14/570222914.db2.gz LAQYLJNIXAIBBH-UHFFFAOYSA-N 0 0 391.496 4.816 50 30 GJEARN C=CCSc1ccccc1C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 ZINC000012654695 570237916 /nfs/dbraw/zinc/23/79/16/570237916.db2.gz QOMOFTARJLANFX-UHFFFAOYSA-N 0 0 385.876 4.598 50 30 GJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)SC1=S ZINC000000974624 570250860 /nfs/dbraw/zinc/25/08/60/570250860.db2.gz INLHSTYKSHXVNS-CPNJWEJPSA-N 0 0 397.521 4.661 50 30 GJEARN N#C[C@H](C(=O)Cc1coc2cc3c(cc12)CCC3)c1ccc(C(F)(F)F)cn1 ZINC000048828727 570254657 /nfs/dbraw/zinc/25/46/57/570254657.db2.gz QRIDOARAMLEDRA-KRWDZBQOSA-N 0 0 384.357 4.754 50 30 GJEARN CC(O)=C1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000001209379 570258180 /nfs/dbraw/zinc/25/81/80/570258180.db2.gz MHYLMWBICVGCNM-MRXNPFEDSA-N 0 0 395.764 4.848 50 30 GJEARN COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1ccc(Cl)cc1)=C2 ZINC000049549727 570269787 /nfs/dbraw/zinc/26/97/87/570269787.db2.gz PXJUIHGJNRMRLS-UHFFFAOYSA-N 0 0 385.891 4.848 50 30 GJEARN CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)CC[C@H](c2ccccc2)C1=O ZINC000002141741 570275796 /nfs/dbraw/zinc/27/57/96/570275796.db2.gz NTEQKHCXWNMLDZ-QRYYFKOISA-N 0 0 397.496 4.553 50 30 GJEARN COc1cccc(C#N)c1OCC(=O)c1ccc(-c2ccc(F)cc2F)cc1 ZINC000043191099 570282280 /nfs/dbraw/zinc/28/22/80/570282280.db2.gz XNBRXAWWMAFOLG-UHFFFAOYSA-N 0 0 379.362 4.774 50 30 GJEARN COc1ccc(NC(=S)N/N=C/c2cc3ccc(C)cc3nc2Cl)cc1 ZINC000002506396 570288983 /nfs/dbraw/zinc/28/89/83/570288983.db2.gz LHRJFKDJSOUKKO-SRZZPIQSSA-N 0 0 384.892 4.526 50 30 GJEARN O=C1SC(SCc2ccccc2Cl)=N/C1=C/c1ccc2c(c1)OCO2 ZINC000000684832 570291587 /nfs/dbraw/zinc/29/15/87/570291587.db2.gz ZNWYXVWWMOIAPK-VGOFMYFVSA-N 0 0 389.885 4.972 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000002775212 570300747 /nfs/dbraw/zinc/30/07/47/570300747.db2.gz SVXVELASWRFDCO-SFHVURJKSA-N 0 0 394.298 4.915 50 30 GJEARN Cc1cc(C)c(C#N)c(SCc2nc3cccc(C)n3c2Br)n1 ZINC000000711340 570301357 /nfs/dbraw/zinc/30/13/57/570301357.db2.gz YXDBGERPEBDWSX-UHFFFAOYSA-N 0 0 387.306 4.581 50 30 GJEARN C=CCn1c(SCc2cccc(Cl)c2)nnc1[C@H]1COc2ccccc2O1 ZINC000025432999 570304456 /nfs/dbraw/zinc/30/44/56/570304456.db2.gz STABMUWDSNGYDZ-GOSISDBHSA-N 0 0 399.903 4.922 50 30 GJEARN CCOc1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1 ZINC000000786886 570328344 /nfs/dbraw/zinc/32/83/44/570328344.db2.gz WCIBKBUTSTWBGI-UHFFFAOYSA-N 0 0 377.469 4.544 50 30 GJEARN Cc1cccn2c(=O)c(/C=N/Cc3ccco3)c(Nc3ccc(Cl)cc3)nc12 ZINC000003175285 570331513 /nfs/dbraw/zinc/33/15/13/570331513.db2.gz REUYQVQOFNTMJO-YDZHTSKRSA-N 0 0 392.846 4.612 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1[N+](=O)[O-] ZINC000001693034 570337279 /nfs/dbraw/zinc/33/72/79/570337279.db2.gz ISKQVKRZTJNKOI-UHFFFAOYSA-N 0 0 395.455 4.995 50 30 GJEARN Cc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CCC2 ZINC000004168215 570360824 /nfs/dbraw/zinc/36/08/24/570360824.db2.gz FGDMJQHBTHUDPW-QFIPXVFZSA-N 0 0 390.458 4.741 50 30 GJEARN CCC[C@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccccc2C)C1=O ZINC000004937615 570374772 /nfs/dbraw/zinc/37/47/72/570374772.db2.gz ZFWKTTDPEDHJEY-ZNVYLOEZSA-N 0 0 395.528 4.638 50 30 GJEARN CCCc1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)sc1C ZINC000023938119 570375556 /nfs/dbraw/zinc/37/55/56/570375556.db2.gz NLPMHYWASUSIMH-HNNXBMFYSA-N 0 0 384.501 4.501 50 30 GJEARN COc1ccc([C@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C\C(C)=O)cc1 ZINC000004472585 570376492 /nfs/dbraw/zinc/37/64/92/570376492.db2.gz KAODRWOOBOLOMB-SKZHXZNNSA-N 0 0 390.483 4.520 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccc(F)cc3)[C@H]1CC2 ZINC000004577975 570385674 /nfs/dbraw/zinc/38/56/74/570385674.db2.gz LXNDLNJERAGOBV-YIGWSHRMSA-N 0 0 378.447 4.651 50 30 GJEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004702189 570394986 /nfs/dbraw/zinc/39/49/86/570394986.db2.gz RNHOPYLCDQMCHR-QFIPXVFZSA-N 0 0 390.458 4.741 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@@H](c3ccccc3F)[C@H]1CC2 ZINC000005017850 570424285 /nfs/dbraw/zinc/42/42/85/570424285.db2.gz WEWIAKBYPVWNNM-IJUJZJJVSA-N 0 0 378.447 4.651 50 30 GJEARN CSc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(C)=O)cc1 ZINC000005103182 570429816 /nfs/dbraw/zinc/42/98/16/570429816.db2.gz LPSZKJAWZSWYRM-JOCHJYFZSA-N 0 0 378.497 4.935 50 30 GJEARN C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000005186530 570430997 /nfs/dbraw/zinc/43/09/97/570430997.db2.gz FPQBODBPYVBNMU-UNVPUSBVSA-N 0 0 398.543 4.816 50 30 GJEARN CCCCCOc1ccc(-c2n[nH]c(=O)cc2NN=C(C)c2ccccc2)cc1 ZINC000005297944 570433336 /nfs/dbraw/zinc/43/33/36/570433336.db2.gz VJPRLKWIYUNWSH-JJIBRWJFSA-N 0 0 390.487 4.842 50 30 GJEARN Cc1c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C ZINC000245239093 570434576 /nfs/dbraw/zinc/43/45/76/570434576.db2.gz FEOGWSYHLNRMLI-LXZONEHDSA-N 0 0 396.575 4.695 50 30 GJEARN CC(C)(C)c1cc(/C=N/N2CCN(c3ccccn3)CC2)cc(C(C)(C)C)c1O ZINC000005379818 570436524 /nfs/dbraw/zinc/43/65/24/570436524.db2.gz WFONEDKIQPFLDD-YZSQISJMSA-N 0 0 394.563 4.538 50 30 GJEARN Cc1nn(C)cc1/C=C1\C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](O)CC[C@@H]4[C@H]3CC[C@H]2CC1=O ZINC000253505540 570444995 /nfs/dbraw/zinc/44/49/95/570444995.db2.gz YRSVSKDJZCUHAF-TUKFGHSLSA-N 0 0 396.575 4.695 50 30 GJEARN CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(O)c(OC)c3)S2)cc1 ZINC000005877502 570459631 /nfs/dbraw/zinc/45/96/31/570459631.db2.gz FEPBVFMNRLGRDR-MHWRWJLKSA-N 0 0 388.876 4.508 50 30 GJEARN O=C(Nc1ccccc1)O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006241140 570473475 /nfs/dbraw/zinc/47/34/75/570473475.db2.gz VDHSTQYYHUDJEI-OSGFXRFRSA-N 0 0 398.375 4.765 50 30 GJEARN C=CCSc1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1 ZINC000006589608 570486280 /nfs/dbraw/zinc/48/62/80/570486280.db2.gz YJEIMOZLRZAROL-UHFFFAOYSA-N 0 0 381.526 4.977 50 30 GJEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)c1 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/nfs/dbraw/zinc/40/19/70/570401970.db2.gz VJJDRCVJRNCPGX-UHFFFAOYSA-N 0 0 399.317 4.899 50 30 GJEARN C[C@@H]1CC[C@@H](OC(=O)CCC(=O)Nc2sc3c(c2C#N)CCCC3)C[C@@H]1C ZINC000006409602 570406712 /nfs/dbraw/zinc/40/67/12/570406712.db2.gz KEWYFLSUSVFMGN-QLFBSQMISA-N 0 0 388.533 4.585 50 30 GJEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(SC)cc2)C1=O ZINC000004872751 570414402 /nfs/dbraw/zinc/41/44/02/570414402.db2.gz YEYJNUYSVFYUAB-VBKFSLOCSA-N 0 0 383.494 4.562 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cccc(OCc2ccccc2)c1 ZINC000004912514 570417526 /nfs/dbraw/zinc/41/75/26/570417526.db2.gz XBHUYYHOZPNRHI-LJQANCHMSA-N 0 0 375.468 4.512 50 30 GJEARN CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000004914084 570417912 /nfs/dbraw/zinc/41/79/12/570417912.db2.gz IBVAVDLBBWNPKN-NVXWUHKLSA-N 0 0 381.497 4.541 50 30 GJEARN CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1O ZINC000005017816 570424350 /nfs/dbraw/zinc/42/43/50/570424350.db2.gz KJNYVOOSCSCZGT-DHDCSXOGSA-N 0 0 377.259 4.883 50 30 GJEARN Cc1ccc(NC=C2SC(=Nc3ccc(F)cc3)N(C)C2=O)cc1Cl ZINC000006449768 570424713 /nfs/dbraw/zinc/42/47/13/570424713.db2.gz FVKAEUGXPYIUOL-YWGDSDGQSA-N 0 0 375.856 4.934 50 30 GJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 ZINC000005092337 570428952 /nfs/dbraw/zinc/42/89/52/570428952.db2.gz KSQPOJMQQDQAKO-JOCHJYFZSA-N 0 0 375.472 4.635 50 30 GJEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cccs2)cc1 ZINC000239425893 570429909 /nfs/dbraw/zinc/42/99/09/570429909.db2.gz VKZRSHLBGQBFCS-OFNKIYASSA-N 0 0 388.492 5.555 50 30 GJEARN CC(=NN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 ZINC000245254056 570434748 /nfs/dbraw/zinc/43/47/48/570434748.db2.gz ZUUFPGJUQULGLZ-UHFFFAOYSA-N 0 0 392.728 4.649 50 30 GJEARN CCO/N=C1/CC(C)(C)Cc2nc(NC(=O)c3ccc(Cl)cc3)sc21 ZINC000005598038 570448176 /nfs/dbraw/zinc/44/81/76/570448176.db2.gz YTRAGOBYBTZNKV-HMAPJEAMSA-N 0 0 377.897 4.762 50 30 GJEARN O=C1c2ccccc2C2=C1[C@@H](c1ccccc1)c1c([nH]n(-c3ccccc3)c1=O)N2 ZINC000005650142 570450354 /nfs/dbraw/zinc/45/03/54/570450354.db2.gz QPJUSYHJULNTSS-LJQANCHMSA-N 0 0 391.430 4.743 50 30 GJEARN O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N/OCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000005768514 570456051 /nfs/dbraw/zinc/45/60/51/570456051.db2.gz YVLYOZLSBBAAJJ-JIQGDJCJSA-N 0 0 387.367 4.873 50 30 GJEARN Cc1ccc2nc(-c3ccc(NC(=N)Nc4nc(C)cc(C)n4)cc3)sc2c1 ZINC000005900749 570461051 /nfs/dbraw/zinc/46/10/51/570461051.db2.gz BDGYGAHIOVCWBD-UHFFFAOYSA-N 0 0 388.500 4.737 50 30 GJEARN CCOc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2 ZINC000006819484 570495519 /nfs/dbraw/zinc/49/55/19/570495519.db2.gz YXPCUTASEUXWOE-YOEHRIQHSA-N 0 0 395.886 4.743 50 30 GJEARN CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 ZINC000006820253 570495931 /nfs/dbraw/zinc/49/59/31/570495931.db2.gz RAVZCITZOTWJBK-MAUKXSAKSA-N 0 0 395.886 4.743 50 30 GJEARN O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1Cl ZINC000003077650 570502392 /nfs/dbraw/zinc/50/23/92/570502392.db2.gz VQHNQHRRZAHHED-SSDVNMTOSA-N 0 0 384.222 4.846 50 30 GJEARN N#Cc1ccc(NC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000006620116 570506090 /nfs/dbraw/zinc/50/60/90/570506090.db2.gz SAKINQVWOJHDLJ-UHFFFAOYSA-N 0 0 388.267 4.613 50 30 GJEARN CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 ZINC000147167420 570537869 /nfs/dbraw/zinc/53/78/69/570537869.db2.gz CWICEVOQFOQFIA-FYBSCVPCSA-N 0 0 396.575 4.869 50 30 GJEARN CN(/N=C\c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000032691029 570542041 /nfs/dbraw/zinc/54/20/41/570542041.db2.gz GKOVHCFOVLXKFL-XYGWBWBKSA-N 0 0 396.450 4.692 50 30 GJEARN C=CCN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)CC(C)C ZINC000036105648 570542050 /nfs/dbraw/zinc/54/20/50/570542050.db2.gz PNRSJPLNACVNMF-UHFFFAOYSA-N 0 0 378.925 4.936 50 30 GJEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)c1 ZINC000006728422 570555018 /nfs/dbraw/zinc/55/50/18/570555018.db2.gz UBVUNMHKURXIQW-IBGZPJMESA-N 0 0 399.874 4.583 50 30 GJEARN O=C(c1ccc(Cl)cc1)C1=CN(c2ccccc2)c2ccccc2S1(=O)=O ZINC000032984217 570572548 /nfs/dbraw/zinc/57/25/48/570572548.db2.gz BZAKFECQHCFJBQ-UHFFFAOYSA-N 0 0 395.867 4.990 50 30 GJEARN Cc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1C ZINC000032984104 570572605 /nfs/dbraw/zinc/57/26/05/570572605.db2.gz MTDMNHRMSNSEAF-UHFFFAOYSA-N 0 0 389.476 4.953 50 30 GJEARN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cccc(CSc2ccccn2)c1 ZINC000060279594 570574190 /nfs/dbraw/zinc/57/41/90/570574190.db2.gz MAFXPQROEWHDDQ-MRXNPFEDSA-N 0 0 389.480 4.652 50 30 GJEARN COc1ccc(NC=c2c(C)c(C#N)c3nc4ccccc4n3c2=O)cc1Cl ZINC000005445823 570595129 /nfs/dbraw/zinc/59/51/29/570595129.db2.gz WIAIYFUPBVHETL-BHGWPJFGSA-N 0 0 390.830 4.786 50 30 GJEARN O=C1CCCC2=C1[C@H](c1ccccc1)C=C1c3cc4c(cc3CCN12)OCCCO4 ZINC000005451836 570597131 /nfs/dbraw/zinc/59/71/31/570597131.db2.gz RINUBBZLSNRDLP-FQEVSTJZSA-N 0 0 399.490 4.851 50 30 biogenic GJEARN C=CCn1c(SCC(=O)c2ccc(CC)cc2)nc2cc(Cl)ccc2c1=O ZINC000003368711 570604892 /nfs/dbraw/zinc/60/48/92/570604892.db2.gz GJCCILOKAKZNKO-UHFFFAOYSA-N 0 0 398.915 4.773 50 30 GJEARN COc1ccc(/C=C2/S/C(=N/c3cccc4ccccc43)NC2=O)c(OC)c1 ZINC000005529687 570626788 /nfs/dbraw/zinc/62/67/88/570626788.db2.gz UKPVZWBNGFIZTA-UDWIEESQSA-N 0 0 390.464 4.749 50 30 GJEARN C=CCn1c2ccccc2nc1S[C@@H](C)C(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000004485671 570627950 /nfs/dbraw/zinc/62/79/50/570627950.db2.gz XKGPZOYQPHMJQW-GJZGRUSLSA-N 0 0 383.492 4.719 50 30 GJEARN C/C(=N\OCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1ccc(C)cc1 ZINC000004600439 570633622 /nfs/dbraw/zinc/63/36/22/570633622.db2.gz UTXLSLFZEHJDDZ-BUVRLJJBSA-N 0 0 381.501 4.576 50 30 GJEARN CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]2(C)C1=O ZINC000226441400 570644390 /nfs/dbraw/zinc/64/43/90/570644390.db2.gz PROOCHLOKDKNMI-MJQNHOJXSA-N 0 0 376.500 4.727 50 30 GJEARN Cc1nn(-c2ccccc2)c(CSCC(=O)Nc2cccc(Cl)c2)c1C#N ZINC000006850426 570647953 /nfs/dbraw/zinc/64/79/53/570647953.db2.gz SLSGGINNYSQCGH-UHFFFAOYSA-N 0 0 396.903 4.578 50 30 GJEARN CCc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCO2 ZINC000012406392 570653532 /nfs/dbraw/zinc/65/35/32/570653532.db2.gz QCMPXYKQOSHORG-SXCYCHHDSA-N 0 0 376.456 4.731 50 30 GJEARN CCCCOc1ccc(NC(=O)CSc2nc(CCC)ccc2C#N)cc1 ZINC000005585009 570661569 /nfs/dbraw/zinc/66/15/69/570661569.db2.gz UISPKPZOIAIAHP-UHFFFAOYSA-N 0 0 383.517 4.815 50 30 GJEARN CC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1sc2ccccc2c1C#N ZINC000032581188 570675838 /nfs/dbraw/zinc/67/58/38/570675838.db2.gz VVMRODRNXGKEBZ-BPUTZDHNSA-N 0 0 382.485 4.636 50 30 GJEARN Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2ccc(C#N)cc2)c2ccccc2)c1 ZINC000006887212 570682192 /nfs/dbraw/zinc/68/21/92/570682192.db2.gz NJBXLJXYHDQMPI-QFIPXVFZSA-N 0 0 384.435 4.712 50 30 GJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc43)o2)c1C ZINC000005798312 570692559 /nfs/dbraw/zinc/69/25/59/570692559.db2.gz OTYJFXBTRLLKJO-UHFFFAOYSA-N 0 0 392.484 4.797 50 30 GJEARN CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000005234227 570713393 /nfs/dbraw/zinc/71/33/93/570713393.db2.gz JIPUFPCAMZKHEO-PKNBQFBNSA-N 0 0 376.368 4.709 50 30 GJEARN CC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000000969100 570740003 /nfs/dbraw/zinc/74/00/03/570740003.db2.gz LSGZDZKSWMKQJQ-VXNXHJTFSA-N 0 0 395.474 4.533 50 30 GJEARN Cc1cc(NCc2ccccc2Cn2cccn2)n2c3ccccc3nc2c1C#N ZINC000025251941 570744950 /nfs/dbraw/zinc/74/49/50/570744950.db2.gz JCYQPPXBQPHHBJ-UHFFFAOYSA-N 0 0 392.466 4.525 50 30 GJEARN Cc1cccc(C(=O)Oc2ccc(C=NNc3ccccc3)cc2[N+](=O)[O-])c1 ZINC000004411909 570746403 /nfs/dbraw/zinc/74/64/03/570746403.db2.gz NWJGHGFUVNOIBW-HYARGMPZSA-N 0 0 375.384 4.568 50 30 GJEARN N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 ZINC000007055625 570775007 /nfs/dbraw/zinc/77/50/07/570775007.db2.gz FFTPXORFQKQAQM-UHFFFAOYSA-N 0 0 391.477 4.636 50 30 GJEARN C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C1\CC(=O)c2ccccc21 ZINC000004476806 570794680 /nfs/dbraw/zinc/79/46/80/570794680.db2.gz GRYZNERHZONLMU-JCHGEHAFSA-N 0 0 393.899 4.947 50 30 GJEARN Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1sc2c(c1C#N)CCC2 ZINC000101122340 570815399 /nfs/dbraw/zinc/81/53/99/570815399.db2.gz OIRZCHSMSSROHP-CPNJWEJPSA-N 0 0 398.491 4.980 50 30 GJEARN CCN(CC)C(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C#N)cc1 ZINC000007279995 570825732 /nfs/dbraw/zinc/82/57/32/570825732.db2.gz VVODPZZAZIMJLU-UHFFFAOYSA-N 0 0 397.478 4.960 50 30 GJEARN Cc1[nH]c(=S)c(C#N)c2c1[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C2 ZINC000239302874 570826256 /nfs/dbraw/zinc/82/62/56/570826256.db2.gz FTBSKEZGWHIGHJ-KJOGPRAMSA-N 0 0 394.584 5.262 50 30 GJEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3C[C@H]3c3ccccc3)sc2C1 ZINC000239433236 570830321 /nfs/dbraw/zinc/83/03/21/570830321.db2.gz XKBWWNIDMNDCKU-NZSAHSFTSA-N 0 0 392.568 5.903 50 30 GJEARN O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/c1ccc(N2CCCC2)cc1 ZINC000004688264 570834343 /nfs/dbraw/zinc/83/43/43/570834343.db2.gz FZQINKJWJSTGGK-QGOAFFKASA-N 0 0 383.904 4.832 50 30 GJEARN CCOc1ccc2c(c1)s/c(=N\N=C\c1ccc(Cl)cc1Cl)n2C ZINC000004688455 570834396 /nfs/dbraw/zinc/83/43/96/570834396.db2.gz SAAWEADHUYZKAK-ZSNNVYISSA-N 0 0 380.300 4.880 50 30 GJEARN CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000004703521 570854420 /nfs/dbraw/zinc/85/44/20/570854420.db2.gz GKKYVZNPTZLJDF-RGVLZGJSSA-N 0 0 385.316 4.603 50 30 GJEARN C=CCn1c(S[C@@H](C)c2nc(C(C)(C)C)no2)nnc1-c1ccccc1OC ZINC000012552778 570856642 /nfs/dbraw/zinc/85/66/42/570856642.db2.gz HHSHTZCHVCPRCU-ZDUSSCGKSA-N 0 0 399.520 4.674 50 30 GJEARN C=CCN(Cc1ccccc1)C(=O)Nc1cc(N2CCCC2=O)ccc1Cl ZINC000044242965 570872549 /nfs/dbraw/zinc/87/25/49/570872549.db2.gz DKFHPHCVVHCWAO-UHFFFAOYSA-N 0 0 383.879 4.687 50 30 GJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccccc2)C1=O ZINC000004567687 570888642 /nfs/dbraw/zinc/88/86/42/570888642.db2.gz BJATUBBVYFZKAS-VBKFSLOCSA-N 0 0 385.872 4.884 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000104132048 570896147 /nfs/dbraw/zinc/89/61/47/570896147.db2.gz KWTMBYDAPOOIPX-AYWGPLOBSA-N 0 0 397.474 4.659 50 30 GJEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](CC(C)C)CC(=O)O3)C1=O ZINC000263586156 570917971 /nfs/dbraw/zinc/91/79/71/570917971.db2.gz QSAHKSFATIFXCT-VUQQOUJSSA-N 0 0 378.424 4.750 50 30 biogenic GJEARN Cn1c2ccccc2n(C)c1=NN=C1c2ccccc2C=CC1=Nc1ccccc1 ZINC000334159070 570934867 /nfs/dbraw/zinc/93/48/67/570934867.db2.gz ZPUJSRIHDTUPBA-UHFFFAOYSA-N 0 0 391.478 4.621 50 30 GJEARN Nc1nc(N=NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2 ZINC000004733241 570947793 /nfs/dbraw/zinc/94/77/93/570947793.db2.gz CIGHAFKAXROFEK-WGOQTCKBSA-N 0 0 383.499 4.930 50 30 GJEARN COc1ccc2o/c(=N\c3ccc(C#N)cc3)c(C(=O)Nc3ccccc3)cc2c1 ZINC000004743995 570959984 /nfs/dbraw/zinc/95/99/84/570959984.db2.gz MSLQPWAQOHJXKH-PNHLSOANSA-N 0 0 395.418 4.798 50 30 GJEARN CCc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1Br ZINC000019806058 570965411 /nfs/dbraw/zinc/96/54/11/570965411.db2.gz VKMRYRUAJUXGML-UHFFFAOYSA-N 0 0 376.323 4.858 50 30 GJEARN O=C(Nc1cccc(Cl)c1)OCC#CCOC(=O)Nc1cccc(Cl)c1 ZINC000001600634 570973356 /nfs/dbraw/zinc/97/33/56/570973356.db2.gz PXWJNTIDFAQYNZ-UHFFFAOYSA-N 0 0 393.226 4.794 50 30 GJEARN COc1ccccc1CN(C)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000012738938 570980981 /nfs/dbraw/zinc/98/09/81/570980981.db2.gz XXIUQDXZUPHNOY-UHFFFAOYSA-N 0 0 388.492 4.990 50 30 GJEARN Cc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccncc2)cc1C ZINC000045940487 571001375 /nfs/dbraw/zinc/00/13/75/571001375.db2.gz LXLBYPRACGQEFK-UHFFFAOYSA-N 0 0 386.499 4.713 50 30 GJEARN CC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1ccccc1 ZINC000252598899 571004803 /nfs/dbraw/zinc/00/48/03/571004803.db2.gz DEGQLUDNLRUZQM-VQIMIIECSA-N 0 0 395.528 4.754 50 30 GJEARN CCOc1ccc(-n2c(C)nc3cc(N=Cc4ccc([N+](=O)[O-])o4)ccc32)cc1 ZINC000252605679 571006924 /nfs/dbraw/zinc/00/69/24/571006924.db2.gz GLTSUVZBVSNBET-UHFFFAOYSA-N 0 0 390.399 4.984 50 30 GJEARN CCN(CC)C(C)=NC(=O)N[C@@H](c1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000252612417 571015792 /nfs/dbraw/zinc/01/57/92/571015792.db2.gz ISQZLVFBSYDHAZ-AWEZNQCLSA-N 0 0 378.731 4.876 50 30 GJEARN CCCCCCCCCS(=O)(=O)NN=Cc1cc2ccccc2nc1Cl ZINC000252617913 571020050 /nfs/dbraw/zinc/02/00/50/571020050.db2.gz LBFBGJUFNNTULW-UHFFFAOYSA-N 0 0 395.956 4.892 50 30 GJEARN CC(C)(C)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccccc2)cc1 ZINC000046125210 571023972 /nfs/dbraw/zinc/02/39/72/571023972.db2.gz HESYPEMQZYNCKY-UHFFFAOYSA-N 0 0 386.499 4.777 50 30 GJEARN CCc1ccccc1N=C1S/C(=C\c2cc(OC)ccc2OC)C(=O)N1CC ZINC000252623963 571036950 /nfs/dbraw/zinc/03/69/50/571036950.db2.gz PDCCCUSGCZTMKO-HNNYNVTISA-N 0 0 396.512 4.890 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cccc(C)c1 ZINC000005296007 571043186 /nfs/dbraw/zinc/04/31/86/571043186.db2.gz JGDNKCLZYQGKSQ-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN O=C(Nc1ccccc1)O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006241139 230844647 /nfs/dbraw/zinc/84/46/47/230844647.db2.gz VDHSTQYYHUDJEI-OTUOZYHDSA-N 0 0 398.375 4.765 50 30 GJEARN Cc1ccc(SCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c(C)c1 ZINC000012739044 230880935 /nfs/dbraw/zinc/88/09/35/230880935.db2.gz DLDGNHDFVPBKJM-UHFFFAOYSA-N 0 0 377.431 4.582 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl ZINC000002055228 212263404 /nfs/dbraw/zinc/26/34/04/212263404.db2.gz SDOYACVODUIOTB-QGZVFWFLSA-N 0 0 394.298 4.915 50 30 GJEARN COc1cc(Br)cc(/C=N/c2cc(C(C)(C)C)ccc2O)c1O ZINC000001500863 212247200 /nfs/dbraw/zinc/24/72/00/212247200.db2.gz RDGTUPFYTGFMKJ-KEBDBYFISA-N 0 0 378.266 4.917 50 30 GJEARN N#Cc1cc(-c2sccc2Cl)[nH]c1N1CCN(c2ccc(F)cc2)CC1 ZINC000001383447 212241602 /nfs/dbraw/zinc/24/16/02/212241602.db2.gz DIJPJIWPXVYSDT-UHFFFAOYSA-N 0 0 386.883 4.734 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000001189075 212227249 /nfs/dbraw/zinc/22/72/49/212227249.db2.gz YENPMDRUYZHTDF-GOSISDBHSA-N 0 0 390.439 4.759 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000000719751 212178204 /nfs/dbraw/zinc/17/82/04/212178204.db2.gz MRWBTWFATINAKT-ICSRJNTNSA-N 0 0 399.284 4.768 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000002424308 212102650 /nfs/dbraw/zinc/10/26/50/212102650.db2.gz VZCMNCQNRRVWAT-RGEXLXHISA-N 0 0 381.453 4.891 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cccs1 ZINC000002264604 212102194 /nfs/dbraw/zinc/10/21/94/212102194.db2.gz OKJJXLGPEOBYEB-UHFFFAOYSA-N 0 0 384.530 4.540 50 30 GJEARN C=CCn1c(SCCC(C)C)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000752721 212099358 /nfs/dbraw/zinc/09/93/58/212099358.db2.gz YAZPSLXBUZNEQU-UHFFFAOYSA-N 0 0 378.563 4.634 50 30 GJEARN C=C(C)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 ZINC000004869958 212079081 /nfs/dbraw/zinc/07/90/81/212079081.db2.gz XWHIUJDAWZFMPK-UHFFFAOYSA-N 0 0 387.302 4.816 50 30 GJEARN C/C(=N\N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1C)c1ccc(Cl)cc1 ZINC000005242438 209122682 /nfs/dbraw/zinc/12/26/82/209122682.db2.gz VNXHRPHYEFZBED-HMGLBJTLSA-N 0 0 386.864 4.640 50 30 GJEARN C=CCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1ccccc1 ZINC000005150547 206228634 /nfs/dbraw/zinc/22/86/34/206228634.db2.gz TUSCHASYBHIXTL-UHFFFAOYSA-N 0 0 395.505 4.535 50 30 GJEARN C=CCNC(=O)[C@H](C)Sc1cc(-c2ccccc2)c2ccc(OC)cc2n1 ZINC000007201765 206229667 /nfs/dbraw/zinc/22/96/67/206229667.db2.gz BPUVAMPFOOIQIZ-HNNXBMFYSA-N 0 0 378.497 4.693 50 30 GJEARN C=CCSc1ncc(Cl)c(C(=O)Nc2nc3ccc(C)cc3s2)n1 ZINC000006748097 206230363 /nfs/dbraw/zinc/23/03/63/206230363.db2.gz DHUSUZOZXBATKL-UHFFFAOYSA-N 0 0 376.894 4.579 50 30 GJEARN C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1O ZINC000014009108 206247535 /nfs/dbraw/zinc/24/75/35/206247535.db2.gz SJEVWDXKSJYCDC-AQTBWJFISA-N 0 0 381.453 4.760 50 30 GJEARN C=C(C)COc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc1 ZINC000001192199 206248644 /nfs/dbraw/zinc/24/86/44/206248644.db2.gz NQHYYAXIYVQXEN-ZDLGFXPLSA-N 0 0 398.256 4.749 50 30 GJEARN C=CCNC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000002182366 206249690 /nfs/dbraw/zinc/24/96/90/206249690.db2.gz FSTZYSSIRJXFGR-ZDUSSCGKSA-N 0 0 386.517 4.660 50 30 GJEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O ZINC000012875503 206294920 /nfs/dbraw/zinc/29/49/20/206294920.db2.gz MDRSYEXWHJXPOV-HKMXWPIPSA-N 0 0 390.435 4.962 50 30 biogenic GJEARN C=C(C)COc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000012879309 206295116 /nfs/dbraw/zinc/29/51/16/206295116.db2.gz LUZAOVJLHFUMDA-NVMNQCDNSA-N 0 0 396.439 4.592 50 30 biogenic GJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000000648117 206311796 /nfs/dbraw/zinc/31/17/96/206311796.db2.gz SRYKARZXDXIHJC-ZDUSSCGKSA-N 0 0 382.485 4.752 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 ZINC000000710769 206319221 /nfs/dbraw/zinc/31/92/21/206319221.db2.gz LCKHTSLEPQBFHG-RBZFPXEDSA-N 0 0 399.537 4.653 50 30 GJEARN N#CC(C#N)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000000808559 206322668 /nfs/dbraw/zinc/32/26/68/206322668.db2.gz XLXIKCWRUHSXKF-UHFFFAOYSA-N 0 0 375.229 4.704 50 30 GJEARN CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(C(C)C)cc1 ZINC000000849069 206327434 /nfs/dbraw/zinc/32/74/34/206327434.db2.gz UMKWOXSCTDXNSH-IBGZPJMESA-N 0 0 392.480 4.909 50 30 GJEARN COc1ccc(OC)c([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)c1 ZINC000000924038 206334612 /nfs/dbraw/zinc/33/46/12/206334612.db2.gz CANBOYDZPUZOFV-DEOSSOPVSA-N 0 0 386.451 4.925 50 30 GJEARN Cc1ccccc1OCc1nnc(SCc2ccc(C#N)cc2Cl)n1C ZINC000001025373 206342066 /nfs/dbraw/zinc/34/20/66/206342066.db2.gz RDUBXXFVHSIGOA-UHFFFAOYSA-N 0 0 384.892 4.520 50 30 GJEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccc(Cl)cc2)n1 ZINC000001026209 206342274 /nfs/dbraw/zinc/34/22/74/206342274.db2.gz WIDXRIXDLULUEV-UHFFFAOYSA-N 0 0 385.798 4.665 50 30 GJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000009763885 206377311 /nfs/dbraw/zinc/37/73/11/206377311.db2.gz QQSXAEHFWZWEJY-HXUWFJFHSA-N 0 0 388.423 4.581 50 30 GJEARN CC(C)(C)c1ccc(OC[C@@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1 ZINC000001145909 206359910 /nfs/dbraw/zinc/35/99/10/206359910.db2.gz CCHQWSIDVNOQJD-LJQANCHMSA-N 0 0 396.556 4.662 50 30 GJEARN O=C(C=CNc1ccccc1I)c1ccc(Cl)s1 ZINC000001204316 206366817 /nfs/dbraw/zinc/36/68/17/206366817.db2.gz CCCXGXARJSPKEG-BQYQJAHWSA-N 0 0 389.645 4.815 50 30 GJEARN N#Cc1ccc(OC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 ZINC000001230905 206369574 /nfs/dbraw/zinc/36/95/74/206369574.db2.gz BSBUTPAPSXRDMH-UHFFFAOYSA-N 0 0 377.403 4.901 50 30 GJEARN Cc1cc(C)cc([C@H](c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)c1 ZINC000002831693 206438406 /nfs/dbraw/zinc/43/84/06/206438406.db2.gz KZJIZMKMLMRSTR-NRFANRHFSA-N 0 0 385.419 4.530 50 30 GJEARN COc1ccc(/C=C2\S/C(=N/c3cccc4ccccc43)NC2=O)c(OC)c1 ZINC000004525038 206526590 /nfs/dbraw/zinc/52/65/90/206526590.db2.gz UKPVZWBNGFIZTA-NDENLUEZSA-N 0 0 390.464 4.749 50 30 GJEARN Cc1ccc([C@@H](NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c2cccs2)cc1 ZINC000012925922 206953795 /nfs/dbraw/zinc/95/37/95/206953795.db2.gz WFIGVOHPHITTNY-IIBYNOLFSA-N 0 0 376.481 4.601 50 30 GJEARN CCn1c(CCc2cccc(NC(=O)c3ccc(C#N)cc3)c2)nc2ccccc21 ZINC000015863664 207064622 /nfs/dbraw/zinc/06/46/22/207064622.db2.gz COCMHGWFAABIPO-UHFFFAOYSA-N 0 0 394.478 4.965 50 30 GJEARN Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccccc1F)C1=C(CCCC1=O)O2 ZINC000018196568 207094929 /nfs/dbraw/zinc/09/49/29/207094929.db2.gz ZMZCUUKGBIDUHY-QFIPXVFZSA-N 0 0 388.442 4.910 50 30 GJEARN O=S(=O)(Oc1ccc(/C=N\c2ccc(F)cc2)cc1)c1ccc(Cl)cc1 ZINC000018153513 207093661 /nfs/dbraw/zinc/09/36/61/207093661.db2.gz JXBAYYCRCVXIKD-XKZIYDEJSA-N 0 0 389.835 4.997 50 30 GJEARN CSc1nc(NC[C@@H]2CCCO2)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 ZINC000019820436 207163883 /nfs/dbraw/zinc/16/38/83/207163883.db2.gz IGPXJCPZZIYUKR-INIZCTEOSA-N 0 0 382.533 4.626 50 30 GJEARN COc1ccc(/N=C2/S/C(=C\c3cc(C)n(C)c3C)C(=O)N2CC(C)C)cc1 ZINC000019890969 207169028 /nfs/dbraw/zinc/16/90/28/207169028.db2.gz XNYRQASUNIRSTM-NFYINOHLSA-N 0 0 397.544 4.911 50 30 GJEARN O=C1CCCC2=C1[C@@H](c1cccs1)c1c([nH]nc1-c1ccc([N+](=O)[O-])cc1)N2 ZINC000020134879 207178992 /nfs/dbraw/zinc/17/89/92/207178992.db2.gz NWHWNUPCDNTNHS-QGZVFWFLSA-N 0 0 392.440 4.611 50 30 GJEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(N)=O)n2)cc1 ZINC000000892501 220464984 /nfs/dbraw/zinc/46/49/84/220464984.db2.gz IWANEOHNMXHQOK-UHFFFAOYSA-N 0 0 393.899 4.827 50 30 GJEARN CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1 ZINC000002448588 220535789 /nfs/dbraw/zinc/53/57/89/220535789.db2.gz LENOLMBNLMQEEO-UHFFFAOYSA-N 0 0 384.892 4.694 50 30 GJEARN N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2 ZINC000002737027 220558342 /nfs/dbraw/zinc/55/83/42/220558342.db2.gz MLIOCKTVIBJXFD-UHFFFAOYSA-N 0 0 375.837 4.703 50 30 GJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3ccn(C(F)F)n3)sc2C1 ZINC000002782530 220564050 /nfs/dbraw/zinc/56/40/50/220564050.db2.gz POHVJROAWKQOKR-SNVBAGLBSA-N 0 0 378.448 4.615 50 30 GJEARN C#CCOc1cc2c(C(=O)OCC)c(C)n(Cc3ccco3)c2c2ccccc12 ZINC000003764958 220665330 /nfs/dbraw/zinc/66/53/30/220665330.db2.gz RKCYHGZGPBLVNM-UHFFFAOYSA-N 0 0 387.435 4.933 50 30 GJEARN Cc1ccsc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CCC2 ZINC000003970317 220670314 /nfs/dbraw/zinc/67/03/14/220670314.db2.gz QTZOQNLLNHNNBA-HXUWFJFHSA-N 0 0 396.487 4.802 50 30 GJEARN CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000004914078 220791478 /nfs/dbraw/zinc/79/14/78/220791478.db2.gz IBVAVDLBBWNPKN-WBVHZDCISA-N 0 0 381.497 4.541 50 30 GJEARN N#CCOC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc2c(c1)OCO2 ZINC000005021279 220812464 /nfs/dbraw/zinc/81/24/64/220812464.db2.gz DUKRKAPIUIQVCN-VBKFSLOCSA-N 0 0 398.418 4.521 50 30 GJEARN Cc1ccc(/N=C2/NC(=O)/C(=C\c3cccc(Br)c3)S2)cc1C ZINC000005050011 220818797 /nfs/dbraw/zinc/81/87/97/220818797.db2.gz ZKNJWXYIOADJLL-MHWRWJLKSA-N 0 0 387.302 4.958 50 30 GJEARN CCN(C(=O)CSCc1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1 ZINC000253392136 209038882 /nfs/dbraw/zinc/03/88/82/209038882.db2.gz XDTIMXZBCJFKJR-UHFFFAOYSA-N 0 0 378.419 4.863 50 30 GJEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccccc3C#N)c2n1 ZINC000006549768 220940265 /nfs/dbraw/zinc/94/02/65/220940265.db2.gz XAWXJQQSKSYHPI-UHFFFAOYSA-N 0 0 386.238 4.739 50 30 GJEARN N#Cc1cnn2c(NC3CCCCC3)c(-c3cccc(Br)c3)[nH]c12 ZINC000006768474 220959584 /nfs/dbraw/zinc/95/95/84/220959584.db2.gz YAORBPITMVZPLD-UHFFFAOYSA-N 0 0 384.281 4.708 50 30 GJEARN C[C@@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000007777600 221010672 /nfs/dbraw/zinc/01/06/72/221010672.db2.gz SAVMUBDJNITOCS-HNNXBMFYSA-N 0 0 393.874 4.931 50 30 GJEARN Cc1cccc(Nc2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)s2)c1 ZINC000008091093 221026047 /nfs/dbraw/zinc/02/60/47/221026047.db2.gz XHDYCKSENIGBKT-CYBMUJFWSA-N 0 0 395.513 4.581 50 30 GJEARN C[C@H](Oc1ccccc1)c1nc2ccccc2n1CC(=O)Nc1cccc(C#N)c1 ZINC000007985774 221019138 /nfs/dbraw/zinc/01/91/38/221019138.db2.gz GXNCGDLQCKSJLY-KRWDZBQOSA-N 0 0 396.450 4.687 50 30 GJEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OC)cc3)C2=N)S1 ZINC000008452999 221041643 /nfs/dbraw/zinc/04/16/43/221041643.db2.gz WWFMWUSDYBHDDE-IGLFKNPDSA-N 0 0 384.505 4.675 50 30 GJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C)CC4)o3)o2)cc1 ZINC000008654592 221048602 /nfs/dbraw/zinc/04/86/02/221048602.db2.gz HWORGLIISGOIRM-UHFFFAOYSA-N 0 0 377.444 4.930 50 30 aggregator GJEARN C=CCOc1c(Br)cc(/C=C2\Cc3ccccc3C2=O)cc1OC ZINC000011288022 221113732 /nfs/dbraw/zinc/11/37/32/221113732.db2.gz FRUQSWBFQFGDKK-OQLLNIDSSA-N 0 0 385.257 4.845 50 30 GJEARN N#Cc1ccc(F)c(COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c1 ZINC000011298371 221115239 /nfs/dbraw/zinc/11/52/39/221115239.db2.gz BNHAUPGMMYNHTH-UHFFFAOYSA-N 0 0 393.801 4.939 50 30 GJEARN CC(=O)N(c1nc(COc2ccc(C#N)cc2)cs1)c1ccc(C)cc1C ZINC000012930121 221248136 /nfs/dbraw/zinc/24/81/36/221248136.db2.gz JKQCTHFSNRKYJF-UHFFFAOYSA-N 0 0 377.469 4.895 50 30 GJEARN COCc1c(C#N)c(Nc2ccc(F)cc2)nc(C)c1NC(=O)c1ccccc1 ZINC000015107954 221332616 /nfs/dbraw/zinc/33/26/16/221332616.db2.gz JYPTXZDFPSCAPE-UHFFFAOYSA-N 0 0 390.418 4.543 50 30 GJEARN CC[C@H]1c2c([nH]n(-c3ccccc3)c2=O)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000018199800 221390185 /nfs/dbraw/zinc/39/01/85/221390185.db2.gz BGWRWLRZVZCMNS-UKRRQHHQSA-N 0 0 391.496 4.547 50 30 GJEARN Cc1ccsc1[C@@H]1c2c(=O)[nH][nH]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018196404 221390626 /nfs/dbraw/zinc/39/06/26/221390626.db2.gz VHTQGOOWRGHMOL-BONVTDFDSA-N 0 0 383.498 4.505 50 30 GJEARN N#Cc1ccc(OCc2cc(=O)oc3cc(Br)ccc23)c(Cl)c1 ZINC000018963642 221393639 /nfs/dbraw/zinc/39/36/39/221393639.db2.gz VQRAPEFQFHNNRG-UHFFFAOYSA-N 0 0 390.620 4.660 50 30 GJEARN COc1ccc(C2=C(Nc3ccc(OC)c(OC)c3)c3ccccc3C2=O)cc1 ZINC000101093140 533429608 /nfs/dbraw/zinc/42/96/08/533429608.db2.gz YFAMJZRGAFJNJH-UHFFFAOYSA-N 0 0 387.435 4.889 50 30 GJEARN N#Cc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2cccc(Br)c2)cc1 ZINC000040287063 221918897 /nfs/dbraw/zinc/91/88/97/221918897.db2.gz JAEZHFBIOOOEMP-MRXNPFEDSA-N 0 0 393.244 4.630 50 30 GJEARN Cc1cc(C)cc(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)c1 ZINC000059109375 222056292 /nfs/dbraw/zinc/05/62/92/222056292.db2.gz SPJXYERMVSESNF-UHFFFAOYSA-N 0 0 382.261 4.531 50 30 GJEARN Cc1c(Cl)cccc1N=C1NC(=O)C(=C2c3ccccc3N(C)C2=O)S1 ZINC000033293470 533875669 /nfs/dbraw/zinc/87/56/69/533875669.db2.gz YXZPZHCYOXRXFM-FOCLMDBBSA-N 0 0 383.860 4.727 50 30 GJEARN C=C(C)CNC(=O)/C=C1/Sc2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000022647899 518607373 /nfs/dbraw/zinc/60/73/73/518607373.db2.gz SDKFDXXEGHTKPF-YBFXNURJSA-N 0 0 398.915 4.555 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C)c2)SC1=S ZINC000013897571 518828877 /nfs/dbraw/zinc/82/88/77/518828877.db2.gz PSKJNNHQRGUUFC-UYRXBGFRSA-N 0 0 381.522 4.961 50 30 GJEARN C=CCN1C(=O)COc2ccc(NC(=O)c3oc4cc(C)c(C)cc4c3C)cc21 ZINC000032593375 518835640 /nfs/dbraw/zinc/83/56/40/518835640.db2.gz AHLNWTLAMVJNOJ-UHFFFAOYSA-N 0 0 390.439 4.522 50 30 GJEARN C=CCNC(=O)c1cc2sc(Br)cc2n1Cc1cccc(F)c1 ZINC000037526861 518933495 /nfs/dbraw/zinc/93/34/95/518933495.db2.gz KDXWXAVVTKQWES-UHFFFAOYSA-N 0 0 393.281 4.569 50 30 GJEARN C=CCNC(=O)c1csc(-c2ccccc2OCc2ccc(F)c(F)c2)n1 ZINC000034714240 518947290 /nfs/dbraw/zinc/94/72/90/518947290.db2.gz VWWYQBGKPXYYKZ-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCOc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc1OCC ZINC000017167664 519012829 /nfs/dbraw/zinc/01/28/29/519012829.db2.gz 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519174606 /nfs/dbraw/zinc/17/46/06/519174606.db2.gz ZYNUFHZYYPFRAH-SNVBAGLBSA-N 0 0 395.410 4.695 50 30 GJEARN C=CCn1c(CN(C)CC2CCCCC2)nnc1SCc1cccc(F)c1 ZINC000014969776 519178342 /nfs/dbraw/zinc/17/83/42/519178342.db2.gz SPOFWJCMXLQGTC-UHFFFAOYSA-N 0 0 388.556 4.908 50 30 GJEARN C=CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SC(F)F ZINC000002700550 519185475 /nfs/dbraw/zinc/18/54/75/519185475.db2.gz LXCKNKYTTLVRJP-UHFFFAOYSA-N 0 0 382.823 4.559 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccc1 ZINC000002849565 519214446 /nfs/dbraw/zinc/21/44/46/519214446.db2.gz YJMHNQAQEXHEOI-UHFFFAOYSA-N 0 0 392.528 4.985 50 30 GJEARN C=CCn1c(SCc2cc(C)ccc2C)nc2c3ccccc3[nH]c2c1=O ZINC000017026162 519236722 /nfs/dbraw/zinc/23/67/22/519236722.db2.gz XDGLFNKOFXZOQA-UHFFFAOYSA-N 0 0 375.497 4.973 50 30 GJEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 ZINC000018116758 519477239 /nfs/dbraw/zinc/47/72/39/519477239.db2.gz UQYTUQLHBLGTEU-QFIPXVFZSA-N 0 0 389.499 4.881 50 30 GJEARN CC(=O)Oc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C(C)C)C2=O)cc1 ZINC000101589456 519758723 /nfs/dbraw/zinc/75/87/23/519758723.db2.gz LGWXUYRPFKAFCX-HNPUNDFXSA-N 0 0 380.469 4.624 50 30 GJEARN CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1ccc2nc(Cl)sc2c1 ZINC000328595487 519787226 /nfs/dbraw/zinc/78/72/26/519787226.db2.gz WGFSCHVSEXANHU-UHFFFAOYSA-N 0 0 394.905 4.768 50 30 GJEARN CCCNC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021356409 519884154 /nfs/dbraw/zinc/88/41/54/519884154.db2.gz QPWJDLBLISJPGF-HXUWFJFHSA-N 0 0 381.501 4.848 50 30 GJEARN CCCCCCCC(=O)NC1CCN(c2nc3ccccc3n2CCC)CC1 ZINC000102993029 519964234 /nfs/dbraw/zinc/96/42/34/519964234.db2.gz IRQCVJQGCHRNKF-UHFFFAOYSA-N 0 0 384.568 4.892 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000019867705 520498568 /nfs/dbraw/zinc/49/85/68/520498568.db2.gz PHTBMPLNBCTDOB-IFXJQAMLSA-N 0 0 399.537 4.734 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccs1 ZINC000020069023 520499825 /nfs/dbraw/zinc/49/98/25/520499825.db2.gz FXDQHRSFDNDGEB-ZHRRBRCNSA-N 0 0 393.508 4.673 50 30 GJEARN CC1=C/C(=N\Oc2ccc3noc4c3c2C(=O)c2ccccc2-4)C=C(C(C)C)C1=O ZINC000013764978 520850245 /nfs/dbraw/zinc/85/02/45/520850245.db2.gz YUMJJHKJBTVBQR-AFUMVMLFSA-N 0 0 398.418 4.885 50 30 GJEARN CCOc1ccc(/C=C2\Oc3cc(OC(=O)N(CC)CC)ccc3C2=O)cc1 ZINC000009530494 520850316 /nfs/dbraw/zinc/85/03/16/520850316.db2.gz MMUODQMYKKFGSN-MOSHPQCFSA-N 0 0 381.428 4.542 50 30 GJEARN CCOc1ccc(NC2=NC(=O)SC2=Cc2ccc(OC)c(OC)c2)cc1 ZINC000018023516 520858968 /nfs/dbraw/zinc/85/89/68/520858968.db2.gz YCKBUTZZMJVJQC-PDGQHHTCSA-N 0 0 384.457 4.630 50 30 GJEARN CC1C/C(=C\c2cccc(OCC#N)c2)C(=O)/C(=C/c2cccc(OCC#N)c2)C1 ZINC000096402187 520900854 /nfs/dbraw/zinc/90/08/54/520900854.db2.gz JYOMMTVBWPQHSX-NNFYUIBOSA-N 0 0 398.462 4.957 50 30 GJEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000005093489 521254229 /nfs/dbraw/zinc/25/42/29/521254229.db2.gz VGVHIICSNWUOKN-NAZSODNNSA-N 0 0 395.528 4.720 50 30 GJEARN CCOc1ccc2c(c1C)O/C(=C\c1cn(CC)c3ccc(OC)cc13)C2=O ZINC000028182645 521295078 /nfs/dbraw/zinc/29/50/78/521295078.db2.gz GCGYCBPZQRCUER-NHDPSOOVSA-N 0 0 377.440 4.993 50 30 GJEARN COc1c2c(cc3c1[C@H](CC(=O)/C=C/C(C)(C)CC=C(C)C)N(C)CC3)OCO2 ZINC000020111887 521890083 /nfs/dbraw/zinc/89/00/83/521890083.db2.gz ONOPZUMQDQIUCO-BLRBJFNZSA-N 0 0 399.531 4.851 50 30 biogenic GJEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)ccc1O ZINC000013660320 521970571 /nfs/dbraw/zinc/97/05/71/521970571.db2.gz NHBRCSKDFNYRRG-DJOYVXLESA-N 0 0 394.496 4.947 50 30 GJEARN COc1cc(/C=C\C(=O)c2nc3ccccc3s2)cc(Br)c1O ZINC000096861706 521984003 /nfs/dbraw/zinc/98/40/03/521984003.db2.gz FSYZGKURDADFJP-SREVYHEPSA-N 0 0 390.258 4.669 50 30 GJEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1oc3ccc(F)cc3c1C)=C2 ZINC000079190565 523027147 /nfs/dbraw/zinc/02/71/47/523027147.db2.gz ZCDOWZFDNZKPPK-UHFFFAOYSA-N 0 0 395.430 4.609 50 30 biogenic GJEARN CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1 ZINC000245239103 523488816 /nfs/dbraw/zinc/48/88/16/523488816.db2.gz FIYXFGTYJVDMTO-PUZKAIHESA-N 0 0 394.559 4.789 50 30 GJEARN COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2Br)cc1F ZINC000021937087 523540018 /nfs/dbraw/zinc/54/00/18/523540018.db2.gz RNZKQLUZFDBKLB-GQCTYLIASA-N 0 0 395.224 4.510 50 30 GJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(Cl)cc1 ZINC000013482296 523668471 /nfs/dbraw/zinc/66/84/71/523668471.db2.gz SFSJUPHOHNFSES-CCMJGWDWSA-N 0 0 396.874 4.571 50 30 GJEARN CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)C1=O ZINC000071785071 523706951 /nfs/dbraw/zinc/70/69/51/523706951.db2.gz PROOCHLOKDKNMI-XZXWLPLMSA-N 0 0 376.500 4.727 50 30 GJEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019818178 523883018 /nfs/dbraw/zinc/88/30/18/523883018.db2.gz AUQVRTOTXNQYRV-UHFFFAOYSA-N 0 0 379.500 4.668 50 30 GJEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)CCc1ccccc1Cl ZINC000032957637 524033940 /nfs/dbraw/zinc/03/39/40/524033940.db2.gz BDJXAQORMCZBTA-STZFKDTASA-N 0 0 397.902 4.696 50 30 GJEARN CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000021722099 524077123 /nfs/dbraw/zinc/07/71/23/524077123.db2.gz DNLIFXKJSHIGJF-NRFANRHFSA-N 0 0 375.472 4.642 50 30 GJEARN Cc1ccc(CN2CCN(/N=C/c3ccc(Cl)cc3Cl)CC2)c(C)c1 ZINC000019800705 524454125 /nfs/dbraw/zinc/45/41/25/524454125.db2.gz LRQPGQZDQHNGAH-YDZHTSKRSA-N 0 0 376.331 4.762 50 30 GJEARN COc1ccc2c(c1)CCCC2N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000100061750 525511905 /nfs/dbraw/zinc/51/19/05/525511905.db2.gz SWLBLCUHRMNTRB-JCMHNJIXSA-N 0 0 379.338 4.775 50 30 GJEARN Cc1ccc(Sc2nc3ccccn3c(=O)c2C=NNc2ccccc2)cc1 ZINC000019879725 525672553 /nfs/dbraw/zinc/67/25/53/525672553.db2.gz LHAMASYKFFOZIE-HZHRSRAPSA-N 0 0 386.480 4.600 50 30 GJEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCCCC4)o3)S2)cc1C ZINC000017167378 525969140 /nfs/dbraw/zinc/96/91/40/525969140.db2.gz YIGHWSPDBXRREM-AQTBWJFISA-N 0 0 381.501 4.778 50 30 GJEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1 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N#Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1 ZINC000007055623 570774973 /nfs/dbraw/zinc/77/49/73/570774973.db2.gz BIRZPKPDFUGBFG-UHFFFAOYSA-N 0 0 391.477 4.636 50 30 GJEARN CC(=O)O[C@@]1(C(C)=O)[C@H](C)C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257356295 570785781 /nfs/dbraw/zinc/78/57/81/570785781.db2.gz HGSOBWAUXMKMOD-CUVXVXRLSA-N 0 0 398.543 4.821 50 30 GJEARN CC(C)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000007141101 570803847 /nfs/dbraw/zinc/80/38/47/570803847.db2.gz NGNAIFCFVQTKPZ-CQSZACIVSA-N 0 0 396.512 4.663 50 30 GJEARN COc1ccc(C(=O)C=CNc2ccc(Br)c(C)c2)cc1OC ZINC000101415106 570822501 /nfs/dbraw/zinc/82/25/01/570822501.db2.gz MXGVZGQGCLTWAA-HJWRWDBZSA-N 0 0 376.250 4.583 50 30 GJEARN COc1cc(/C=C\C(=O)c2c(Cl)n(C)c3ccccc32)cc(OC)c1OC ZINC000101414696 570822506 /nfs/dbraw/zinc/82/25/06/570822506.db2.gz GJOQLHMRTSPYSU-KTKRTIGZSA-N 0 0 385.847 4.754 50 30 GJEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)S2)cc1 ZINC000004676058 570822525 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CC(=O)[C@@]12CCCC[C@H]1C[C@@H]1[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C ZINC000004027542 570907590 /nfs/dbraw/zinc/90/75/90/570907590.db2.gz ZNSPUNVBZGKQFL-QRIDMWEZSA-N 0 0 386.576 4.897 50 30 biogenic GJEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000006876056 570939496 /nfs/dbraw/zinc/93/94/96/570939496.db2.gz AUVFIIGUUGCWPR-HYARGMPZSA-N 0 0 395.532 4.508 50 30 GJEARN CCOc1ccc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)cc1 ZINC000252429467 570955611 /nfs/dbraw/zinc/95/56/11/570955611.db2.gz RNPNZCALEQUMML-UHFFFAOYSA-N 0 0 380.517 4.812 50 30 GJEARN C#CCN1C(=O)c2ccccc2N[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000083812549 570966698 /nfs/dbraw/zinc/96/66/98/570966698.db2.gz HXOABCPYNIAJJA-HXUWFJFHSA-N 0 0 389.436 4.523 50 30 GJEARN Cc1cc([C@H]2C3=C(NC4=C2C(=O)CC(C)(C)C4)c2ccccc2C3=O)cc(C)c1O ZINC000004812483 570999215 /nfs/dbraw/zinc/99/92/15/570999215.db2.gz ZJWYUUBWKSMHFJ-HXUWFJFHSA-N 0 0 399.490 4.947 50 30 GJEARN Cc1ccccc1C(=O)N=C(NCc1ccncc1)Nc1ccc(C(C)C)cc1 ZINC000045940175 571001301 /nfs/dbraw/zinc/00/13/01/571001301.db2.gz RSOZHDDZXDPGQL-UHFFFAOYSA-N 0 0 386.499 4.912 50 30 GJEARN CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)SC1=Nc1ccc(C)c(C)c1 ZINC000252597745 571004346 /nfs/dbraw/zinc/00/43/46/571004346.db2.gz CUUUQUBCYZWQTF-HKRQWEHGSA-N 0 0 382.485 4.642 50 30 GJEARN COC(=O)c1ccc(Cl)c(-c2ccc(C=NNc3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000252600196 571005102 /nfs/dbraw/zinc/00/51/02/571005102.db2.gz DOLCYADAXVJGPW-UHFFFAOYSA-N 0 0 399.790 4.741 50 30 GJEARN Cc1cc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c(C)n1C ZINC000004485070 230834819 /nfs/dbraw/zinc/83/48/19/230834819.db2.gz JVLAQFYKBLGZPH-UHFFFAOYSA-N 0 0 388.496 4.598 50 30 GJEARN COCc1ccccc1CNC(=O)COc1c(C)cc(Cl)cc1C(C)=O ZINC000328593838 231046057 /nfs/dbraw/zinc/04/60/57/231046057.db2.gz QITCSQGEANRXCC-UHFFFAOYSA-N 0 0 375.852 4.533 50 30 GJEARN CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O ZINC000002062789 212263379 /nfs/dbraw/zinc/26/33/79/212263379.db2.gz KEHUQQPMAJZGRF-UHFFFAOYSA-N 0 0 379.456 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C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cccc(Cl)c1 ZINC000005499194 212081588 /nfs/dbraw/zinc/08/15/88/212081588.db2.gz CXNCORUHKJDJLL-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN C=C(C)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 ZINC000004033588 206227537 /nfs/dbraw/zinc/22/75/37/206227537.db2.gz WWCIEQRQBGQOOB-HNNXBMFYSA-N 0 0 395.890 4.795 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)SC1=S ZINC000004575446 206227630 /nfs/dbraw/zinc/22/76/30/206227630.db2.gz IXNGXIIHRQSACE-PDGQHHTCSA-N 0 0 385.485 4.792 50 30 GJEARN C=CCc1cccc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(=O)oc21 ZINC000001201482 206248067 /nfs/dbraw/zinc/24/80/67/206248067.db2.gz LEVLCKGCJBYEMN-UHFFFAOYSA-N 0 0 390.464 4.586 50 30 GJEARN CCO[P@@](=O)(C#Cc1ccccc1)[C@@H](O)c1ccc(Br)cc1 ZINC000002320467 206249531 /nfs/dbraw/zinc/24/95/31/206249531.db2.gz FDZBNGFRCJXPSR-VGSWGCGISA-N 0 0 379.190 4.764 50 30 GJEARN O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000000627289 206309335 /nfs/dbraw/zinc/30/93/35/206309335.db2.gz 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CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)cc1)C1=C(CCCC1=O)N2 ZINC000000937274 206335650 /nfs/dbraw/zinc/33/56/50/206335650.db2.gz JEYCKUZMIHXEKX-GUYCJALGSA-N 0 0 395.528 4.533 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2cccs2)s1 ZINC000001032091 206343764 /nfs/dbraw/zinc/34/37/64/206343764.db2.gz IKEBCZZKZYEQBX-LJQANCHMSA-N 0 0 385.510 4.618 50 30 GJEARN O=C(O/N=C/c1c(-c2ccccc2)nc2sccn12)c1ccc(Cl)cc1 ZINC000001384877 206376636 /nfs/dbraw/zinc/37/66/36/206376636.db2.gz WBFCBBBQFRTPBV-CIAFOILYSA-N 0 0 381.844 4.907 50 30 GJEARN Cc1ccc(C)n1-c1ccsc1-c1cc2ncc(C#N)c(C(F)(F)F)n2n1 ZINC000001398922 206377620 /nfs/dbraw/zinc/37/76/20/206377620.db2.gz ZAANIQOAHYGIIK-UHFFFAOYSA-N 0 0 387.390 4.756 50 30 GJEARN O=C1CCCC2=C1[C@@H](c1cccnc1)CC(=O)N2c1ccccc1C(F)(F)F ZINC000001440859 206382250 /nfs/dbraw/zinc/38/22/50/206382250.db2.gz FFFKHITVDDEEDY-CQSZACIVSA-N 0 0 386.373 4.628 50 30 GJEARN COc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccc(Cl)cc2)NC1=O ZINC000001136446 206359079 /nfs/dbraw/zinc/35/90/79/206359079.db2.gz GQLIQZZFZXVXEN-DHDCSXOGSA-N 0 0 379.268 4.894 50 30 GJEARN C[S@@](=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N ZINC000001144742 206360094 /nfs/dbraw/zinc/36/00/94/206360094.db2.gz GIJMFAXZRUVIID-DEOSSOPVSA-N 0 0 397.297 4.787 50 30 aggregator GJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(C)ccc1C ZINC000004189203 206507056 /nfs/dbraw/zinc/50/70/56/206507056.db2.gz IVAFCTRTNBKATM-UPKQVVFYSA-N 0 0 390.483 4.534 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000004912528 206570870 /nfs/dbraw/zinc/57/08/70/206570870.db2.gz CRZAQXXQDIVSHC-IBGZPJMESA-N 0 0 375.468 4.512 50 30 GJEARN CCOc1cc(Br)c(C=NNc2ccc(Cl)cc2)cc1OC ZINC000005905977 206634335 /nfs/dbraw/zinc/63/43/35/206634335.db2.gz UBRYSBPNBIRGEM-VXLYETTFSA-N 0 0 383.673 4.956 50 30 GJEARN CSc1ccc(Cl)c(C(=O)NCCSCc2ccccc2C#N)c1 ZINC000014183378 207013200 /nfs/dbraw/zinc/01/32/00/207013200.db2.gz JWEUXNDIXUFGCN-UHFFFAOYSA-N 0 0 376.934 4.597 50 30 GJEARN 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C=C(C)CSc1nnc(S[C@H](C)C(=O)NC[C@@H](C)c2ccccc2)s1 ZINC000032674120 518627375 /nfs/dbraw/zinc/62/73/75/518627375.db2.gz FXFAXVNCMAAEHJ-ZIAGYGMSSA-N 0 0 393.603 4.607 50 30 GJEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000005428859 518799629 /nfs/dbraw/zinc/79/96/29/518799629.db2.gz FDMLKNZTGGDMBT-UHFFFAOYSA-N 0 0 388.254 4.872 50 30 GJEARN C=CCNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000012419755 518968065 /nfs/dbraw/zinc/96/80/65/518968065.db2.gz SPOWIYCQBREUHC-UHFFFAOYSA-N 0 0 392.839 4.565 50 30 GJEARN C=CCSc1ccccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2 ZINC000021974452 519077951 /nfs/dbraw/zinc/07/79/51/519077951.db2.gz KFWOMQCKDHXWCJ-UHFFFAOYSA-N 0 0 375.877 4.571 50 30 GJEARN C=CCSc1nc(N)c(C#N)c(-c2ccc(OCc3ccccc3)cc2)c1C#N ZINC000019848312 519079697 /nfs/dbraw/zinc/07/96/97/519079697.db2.gz GUZSZDFCQKNZLF-UHFFFAOYSA-N 0 0 398.491 4.931 50 30 GJEARN C=CCSc1nnc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)s1 ZINC000006085026 519085895 /nfs/dbraw/zinc/08/58/95/519085895.db2.gz 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GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000006782991 570493237 /nfs/dbraw/zinc/49/32/37/570493237.db2.gz RPKYYSHUHVTRFI-HXUWFJFHSA-N 0 0 381.447 4.984 50 30 GJEARN CCOc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1 ZINC000006820270 570495939 /nfs/dbraw/zinc/49/59/39/570495939.db2.gz PNLMIGUTVCVJJF-MAUKXSAKSA-N 0 0 395.886 4.743 50 30 GJEARN Cc1nn2c(c1-c1ccccc1)N=C1CC(C)(C)CC(=O)C1[C@@H]2c1cccnc1 ZINC000004413874 570497342 /nfs/dbraw/zinc/49/73/42/570497342.db2.gz FXTKIKMKAFDASX-QFIPXVFZSA-N 0 0 384.483 4.912 50 30 GJEARN Cc1nc(SCC(=O)c2cn(CCC#N)c3ccccc23)c(C#N)c(C)c1C ZINC000005226467 570517645 /nfs/dbraw/zinc/51/76/45/570517645.db2.gz MYECGWBQODRHGB-UHFFFAOYSA-N 0 0 388.496 4.722 50 30 GJEARN COc1cccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)c1 ZINC000008680525 570536903 /nfs/dbraw/zinc/53/69/03/570536903.db2.gz STZLWLMGZJVHBR-OAQYLSRUSA-N 0 0 377.440 4.625 50 30 GJEARN C=CCN(Cc1csc(COc2ccc(C)cc2)n1)C(=O)Cc1ccccc1 ZINC000036114768 570544056 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50 30 GJEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(C(F)(F)F)c2)NC(=O)N1 ZINC000005505257 570615624 /nfs/dbraw/zinc/61/56/24/570615624.db2.gz IASKZDIUWFCWHP-INIZCTEOSA-N 0 0 394.780 4.870 50 30 GJEARN N#Cc1ccc(-c2ccc(F)cc2)nc1SCC(=O)Nc1ccccc1F ZINC000033011060 570623030 /nfs/dbraw/zinc/62/30/30/570623030.db2.gz CFUHYWVWQXOWHF-UHFFFAOYSA-N 0 0 381.407 4.629 50 30 GJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)c3ccc(F)cc3)n2)cc1 ZINC000033011194 570623078 /nfs/dbraw/zinc/62/30/78/570623078.db2.gz DXLPCKOPJNZGDW-UHFFFAOYSA-N 0 0 378.428 4.743 50 30 GJEARN C[C@@H](NC(=O)CSc1nc(-c2ccc(F)cc2)ccc1C#N)c1ccccc1 ZINC000033011054 570623250 /nfs/dbraw/zinc/62/32/50/570623250.db2.gz RGRXWVHXQHVLLW-OAHLLOKOSA-N 0 0 391.471 4.729 50 30 GJEARN N#Cc1cccc(CSc2nc3ccccc3c(=O)n2-c2cccc(F)c2)c1 ZINC000006834974 570637894 /nfs/dbraw/zinc/63/78/94/570637894.db2.gz PYHIZCFMAAPNKP-UHFFFAOYSA-N 0 0 387.439 4.689 50 30 GJEARN C[C@@H](Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000065031672 570653323 /nfs/dbraw/zinc/65/33/23/570653323.db2.gz MMGBRNBXDWKDQL-MRXNPFEDSA-N 0 0 394.434 4.574 50 30 GJEARN Cc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCCO2 ZINC000012406358 570653505 /nfs/dbraw/zinc/65/35/05/570653505.db2.gz UFVMNIYEBSTQRA-VSSLKNPCSA-N 0 0 376.456 4.519 50 30 GJEARN CCO[C@H]1Oc2ccccc2C(=O)/C1=C\C=C1\N(C)c2ccccc2C1(C)C ZINC000685944301 570675444 /nfs/dbraw/zinc/67/54/44/570675444.db2.gz JCHDEMVGUMFFJH-RNTDWABBSA-N 0 0 375.468 4.862 50 30 GJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 ZINC000003154712 570757007 /nfs/dbraw/zinc/75/70/07/570757007.db2.gz QYCRCOXGSNNIPG-OAQYLSRUSA-N 0 0 397.515 4.730 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@H]2c1ccc(O)c(O)c1 ZINC000004459169 570785820 /nfs/dbraw/zinc/78/58/20/570785820.db2.gz VJVMBAIVHPJBTM-OAQYLSRUSA-N 0 0 386.451 4.847 50 30 GJEARN C[C@H](OC(=O)c1sccc1-c1ccccc1)C(=O)Nc1sccc1C#N ZINC000032775983 570806548 /nfs/dbraw/zinc/80/65/48/570806548.db2.gz CVZHAOASIGLMGH-LBPRGKRZSA-N 0 0 382.466 4.532 50 30 GJEARN C[C@@H](OC(=O)c1sccc1-c1ccccc1)C(=O)Nc1sccc1C#N ZINC000032775982 570806723 /nfs/dbraw/zinc/80/67/23/570806723.db2.gz CVZHAOASIGLMGH-GFCCVEGCSA-N 0 0 382.466 4.532 50 30 GJEARN N#C[C@]1(C(=O)c2ccc(Cl)cc2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]21 ZINC000007141370 570806854 /nfs/dbraw/zinc/80/68/54/570806854.db2.gz JORXUJWEMVJDEU-TZIWHRDSSA-N 0 0 395.846 4.556 50 30 GJEARN CC[C@H](CNC(=O)[C@H](C)Sc1nc(C)c(C)c(C)c1C#N)c1ccccc1 ZINC000007223814 570817825 /nfs/dbraw/zinc/81/78/25/570817825.db2.gz HNOIZMXJHUZGGS-ZWKOTPCHSA-N 0 0 381.545 4.669 50 30 GJEARN C/N=C1/S/C(=C\c2cc(C)n(-c3ccc4ccccc4c3)c2C)C(=O)N1C ZINC000004675076 570821222 /nfs/dbraw/zinc/82/12/22/570821222.db2.gz JZGPOZDIMVQOOP-GSSCTWANSA-N 0 0 375.497 4.779 50 30 GJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OC)C1=O ZINC000004688348 570834405 /nfs/dbraw/zinc/83/44/05/570834405.db2.gz JRGOJNAMNZOHNI-AQTBWJFISA-N 0 0 395.480 4.547 50 30 GJEARN C[C@@H](NCC(=O)Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1Cl ZINC000032819871 570841387 /nfs/dbraw/zinc/84/13/87/570841387.db2.gz FETPKXDUWUBGAU-LLVKDONJSA-N 0 0 391.258 4.982 50 30 GJEARN COC(=O)c1ccc(-c2ccc(C=NN=c3[nH]c4ccccc4s3)o2)cc1 ZINC000004524201 570842330 /nfs/dbraw/zinc/84/23/30/570842330.db2.gz MMKFVGFPJWODCD-CIAFOILYSA-N 0 0 377.425 4.789 50 30 GJEARN Cn1c(NC(=O)c2ccc(-c3ccc(F)cc3)s2)nc2ccc(C#N)cc21 ZINC000170596010 570853104 /nfs/dbraw/zinc/85/31/04/570853104.db2.gz ILPCWXXXCNWGRA-UHFFFAOYSA-N 0 0 376.416 4.565 50 30 GJEARN Cc1cc([C@H]2CCCN2C(=O)c2cccc(-c3nc(C)c(C)cc3C#N)c2)on1 ZINC000584902518 570892821 /nfs/dbraw/zinc/89/28/21/570892821.db2.gz FXOYBPFQWJNMMD-HXUWFJFHSA-N 0 0 386.455 4.511 50 30 GJEARN CCOCCCNC(=O)c1cccc(-c2ccc(C3(C#N)CCCC3)cc2)c1 ZINC000534585934 570904386 /nfs/dbraw/zinc/90/43/86/570904386.db2.gz PDKBPWQYLQEIAE-UHFFFAOYSA-N 0 0 376.500 4.845 50 30 GJEARN CCCOc1c(Br)cc(/C=C/C(=O)c2ccc(O)cc2)cc1OC ZINC000006431024 570911744 /nfs/dbraw/zinc/91/17/44/570911744.db2.gz OVQFAVKQFIAKRR-RUDMXATFSA-N 0 0 391.261 4.848 50 30 GJEARN C=CCSc1nnc(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)o1 ZINC000004039445 570923839 /nfs/dbraw/zinc/92/38/39/570923839.db2.gz NPXCPYFKNCMXSZ-UHFFFAOYSA-N 0 0 394.283 4.532 50 30 GJEARN N#Cc1ccc(-c2csc(NC(=O)c3cccc(Br)c3)n2)cc1 ZINC000004071981 570929490 /nfs/dbraw/zinc/92/94/90/570929490.db2.gz QINDYSWMHRBESL-UHFFFAOYSA-N 0 0 384.258 4.697 50 30 GJEARN Cc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000006565362 570938278 /nfs/dbraw/zinc/93/82/78/570938278.db2.gz WPFLHKPQQMUATH-QFIPXVFZSA-N 0 0 390.458 4.741 50 30 GJEARN CCN([C@@H](C)c1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000032932913 570945974 /nfs/dbraw/zinc/94/59/74/570945974.db2.gz PGHDDIPSOFKHRP-LBPRGKRZSA-N 0 0 383.300 4.637 50 30 GJEARN CCCCOc1ccc(C(=O)C=CNc2ccc(N3CCOCC3)cc2)cc1 ZINC000044843347 570979812 /nfs/dbraw/zinc/97/98/12/570979812.db2.gz IQBHASPBMJIEBR-OUKQBFOZSA-N 0 0 380.488 4.511 50 30 GJEARN C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1[C@H]1CCC(=O)N(C)C1 ZINC000065380526 571000188 /nfs/dbraw/zinc/00/01/88/571000188.db2.gz HAPFKZQXAYFBMA-IBGZPJMESA-N 0 0 387.483 4.575 50 30 GJEARN N#Cc1ccc(Cc2cnc(NC(=O)CCCC(=O)c3cccs3)s2)cc1 ZINC000025941632 571003722 /nfs/dbraw/zinc/00/37/22/571003722.db2.gz JHWYFUQPIAYBOE-UHFFFAOYSA-N 0 0 395.509 4.659 50 30 GJEARN CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=Nc1ccc(C)c(C)c1 ZINC000252597746 571004370 /nfs/dbraw/zinc/00/43/70/571004370.db2.gz CUUUQUBCYZWQTF-ZSNHWOOMSA-N 0 0 382.485 4.642 50 30 GJEARN C=CCn1c(=O)c2ccsc2nc1SCc1coc(-c2ccc(F)cc2)n1 ZINC000012753595 571006220 /nfs/dbraw/zinc/00/62/20/571006220.db2.gz IBBJDYAVFQBAOS-UHFFFAOYSA-N 0 0 399.472 4.730 50 30 GJEARN CCc1ccccc1N=C1S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1CC ZINC000252607555 571007610 /nfs/dbraw/zinc/00/76/10/571007610.db2.gz HCJHKOAPLLRJKK-COSNONQRSA-N 0 0 379.529 4.939 50 30 GJEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc2ccccc21 ZINC000252623429 571034931 /nfs/dbraw/zinc/03/49/31/571034931.db2.gz ORBUKTPGBJUSAT-UHFFFAOYSA-N 0 0 385.427 4.997 50 30 GJEARN CCOc1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCCCC3)n1 ZINC000084807862 571039791 /nfs/dbraw/zinc/03/97/91/571039791.db2.gz JJRZUDCIKQHQAF-UHFFFAOYSA-N 0 0 389.908 4.978 50 30 GJEARN Cc1noc2c1[C@H](c1cccs1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000021349502 230907391 /nfs/dbraw/zinc/90/73/91/230907391.db2.gz JGYIUOVMWBOWAM-XCLFUZPHSA-N 0 0 378.453 4.708 50 30 GJEARN COc1ccccc1[C@H](C)NC(=O)CSc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095468065 230993236 /nfs/dbraw/zinc/99/32/36/230993236.db2.gz AEUSJIOESPEBJY-LBPRGKRZSA-N 0 0 394.418 4.555 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl ZINC000002055427 212262641 /nfs/dbraw/zinc/26/26/41/212262641.db2.gz DLBILDPMXKHOFY-IBGZPJMESA-N 0 0 387.907 4.897 50 30 GJEARN COc1ccc(OCCCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000001778282 212255339 /nfs/dbraw/zinc/25/53/39/212255339.db2.gz BJRCSNKJOUBYKU-CQSZACIVSA-N 0 0 384.501 4.551 50 30 GJEARN CCSc1ccc(CC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000010252455 212240434 /nfs/dbraw/zinc/24/04/34/212240434.db2.gz CISCDXLXQYUGIR-UHFFFAOYSA-N 0 0 379.510 4.975 50 30 GJEARN O=C1/C(=C/c2ccccc2)S/C(=N\c2ccc(O)cc2)N1c1ccc(O)cc1 ZINC000001235736 212232723 /nfs/dbraw/zinc/23/27/23/212232723.db2.gz YSXSVVSODZHCHG-DJOYVXLESA-N 0 0 388.448 4.906 50 30 GJEARN Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3C#N)sc2Cl)cc1 ZINC000001125053 212220738 /nfs/dbraw/zinc/22/07/38/212220738.db2.gz KWJHJPQOVPXFBF-UHFFFAOYSA-N 0 0 389.889 4.553 50 30 aggregator GJEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#N)cc1 ZINC000001097852 212216527 /nfs/dbraw/zinc/21/65/27/212216527.db2.gz UHUDMRVJPUYKBZ-UHFFFAOYSA-N 0 0 375.468 4.958 50 30 GJEARN CC(C)(C)c1ccc(OCC(=O)Nc2cccc(C#N)c2)c(Br)c1 ZINC000001114829 212218958 /nfs/dbraw/zinc/21/89/58/212218958.db2.gz USOVLYKAQUQMKQ-UHFFFAOYSA-N 0 0 387.277 4.636 50 30 GJEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000001056471 212211478 /nfs/dbraw/zinc/21/14/78/212211478.db2.gz QJLPCONQBMYULI-VSKRKVRLSA-N 0 0 399.469 4.842 50 30 GJEARN CC[C@@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000001023196 212206160 /nfs/dbraw/zinc/20/61/60/212206160.db2.gz LLQWFSAZUSPPDP-MRXNPFEDSA-N 0 0 396.541 4.884 50 30 GJEARN O=C1CCCC2=Nc3nc(-c4ccccc4)nn3[C@@H](c3ccccc3Cl)C12 ZINC000000950970 212198991 /nfs/dbraw/zinc/19/89/91/212198991.db2.gz ZEKWTUVELGMJRC-IBGZPJMESA-N 0 0 376.847 4.621 50 30 GJEARN O=C(Oc1ccccc1/C=C1\Sc2ccccc2C1=O)c1ccc([N+](=O)[O-])o1 ZINC000000897418 212193653 /nfs/dbraw/zinc/19/36/53/212193653.db2.gz KNGOFGMSEBGBGI-BOPFTXTBSA-N 0 0 393.376 4.737 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000000811249 212183454 /nfs/dbraw/zinc/18/34/54/212183454.db2.gz YVMHMCPOQPKZIN-QGZVFWFLSA-N 0 0 394.298 4.770 50 30 GJEARN N#Cc1c(NC(=O)c2cccc(OC(F)(F)C(F)F)c2)sc2c1CCC2 ZINC000000673249 212171735 /nfs/dbraw/zinc/17/17/35/212171735.db2.gz KMKUSMMVDCUIAN-UHFFFAOYSA-N 0 0 384.354 4.597 50 30 GJEARN CCC[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc([N+](=O)[O-])c3C)sc2C1 ZINC000000673354 212172505 /nfs/dbraw/zinc/17/25/05/212172505.db2.gz HXBOCDMMEZISPM-CYBMUJFWSA-N 0 0 383.473 4.994 50 30 GJEARN O=C1c2ccc(OCc3ccc(F)cc3)cc2O/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000001840447 212145074 /nfs/dbraw/zinc/14/50/74/212145074.db2.gz RUYBMOZFAPCOPD-NHDPSOOVSA-N 0 0 391.354 4.929 50 30 GJEARN C=CCc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(OC)c1O ZINC000001148237 212101685 /nfs/dbraw/zinc/10/16/85/212101685.db2.gz OHUXOBKAVFJDTQ-SFQUDFHCSA-N 0 0 389.542 4.663 50 30 GJEARN C=CCOc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1OC ZINC000003765779 206225132 /nfs/dbraw/zinc/22/51/32/206225132.db2.gz HDEFMILELXISSY-QGOAFFKASA-N 0 0 389.542 4.794 50 30 GJEARN C=CCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000004033470 206227192 /nfs/dbraw/zinc/22/71/92/206227192.db2.gz GXOTZKQCCWYXHA-AWEZNQCLSA-N 0 0 396.288 4.505 50 30 GJEARN C=CCN1C[C@H](c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)CC1=O ZINC000004385992 206227249 /nfs/dbraw/zinc/22/72/49/206227249.db2.gz YYDPMXSIBDYZQS-LJQANCHMSA-N 0 0 387.527 4.884 50 30 GJEARN C=CCSC1=N/C(=C/c2ccccc2OC)C(=O)N1c1ccc(OCC)cc1 ZINC000004883065 206228923 /nfs/dbraw/zinc/22/89/23/206228923.db2.gz IDAOFLBABJUVRT-XDJHFCHBSA-N 0 0 394.496 4.757 50 30 GJEARN O=C(C#Cc1ccccc1)N1CCc2c3ccccc3[nH]c2[C@@H]1c1ccccc1F ZINC000012302877 206245519 /nfs/dbraw/zinc/24/55/19/206245519.db2.gz DTGGTFFDRXAZMV-SANMLTNESA-N 0 0 394.449 4.833 50 30 GJEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)C1=O ZINC000001150570 206247970 /nfs/dbraw/zinc/24/79/70/206247970.db2.gz XOEQRAQGHGDFQN-RQZCQDPDSA-N 0 0 388.851 4.556 50 30 GJEARN C#CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)C1=O ZINC000000981591 206248535 /nfs/dbraw/zinc/24/85/35/206248535.db2.gz BSHMTTSZDSUQIF-KGENOOAVSA-N 0 0 386.476 4.668 50 30 GJEARN C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C)CC3 ZINC000002230352 206249389 /nfs/dbraw/zinc/24/93/89/206249389.db2.gz XGAMRENCXMOEDW-AWEZNQCLSA-N 0 0 382.554 4.909 50 30 GJEARN Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000647625 206312011 /nfs/dbraw/zinc/31/20/11/206312011.db2.gz WBMFCSWUYHUKII-GFCCVEGCSA-N 0 0 377.469 4.960 50 30 GJEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000000689983 206316593 /nfs/dbraw/zinc/31/65/93/206316593.db2.gz SUSKJCRNMFYDFA-JOCHJYFZSA-N 0 0 390.458 4.741 50 30 GJEARN CC(=O)Nc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000815816 206324301 /nfs/dbraw/zinc/32/43/01/206324301.db2.gz IVNSJZPEUBLDLA-QFIPXVFZSA-N 0 0 375.472 4.867 50 30 GJEARN COc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1ccc(Cl)cc1Cl)C2 ZINC000001043588 206346274 /nfs/dbraw/zinc/34/62/74/206346274.db2.gz LXTNAUJMJGKQQA-WUXMJOGZSA-N 0 0 379.239 4.842 50 30 GJEARN Cc1nn(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)c(C)c1Cl ZINC000001072347 206349552 /nfs/dbraw/zinc/34/95/52/206349552.db2.gz QVSWPAZSAXBCBJ-UHFFFAOYSA-N 0 0 378.863 4.520 50 30 GJEARN Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccncc2)cc1 ZINC000001088259 206350867 /nfs/dbraw/zinc/35/08/67/206350867.db2.gz KHORAGPXTSKYNS-UHFFFAOYSA-N 0 0 383.480 4.802 50 30 GJEARN Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000001166951 206362475 /nfs/dbraw/zinc/36/24/75/206362475.db2.gz NZFQLLNSPQWEEH-UHFFFAOYSA-N 0 0 386.407 4.773 50 30 GJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCCC ZINC000002055215 206397033 /nfs/dbraw/zinc/39/70/33/206397033.db2.gz QESSBTAGNYOPNX-QFIPXVFZSA-N 0 0 397.515 4.787 50 30 GJEARN CCc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004065860 206501885 /nfs/dbraw/zinc/50/18/85/206501885.db2.gz PLKBJCIVUMTSGS-QFIPXVFZSA-N 0 0 379.500 4.703 50 30 GJEARN S=C(N/N=C/c1ccc(-c2nc3ccccc3s2)o1)Nc1ccccc1 ZINC000006644176 206659369 /nfs/dbraw/zinc/65/93/69/206659369.db2.gz NJCYAWLRJGZBOL-UDWIEESQSA-N 0 0 378.482 4.877 50 30 GJEARN N#CCOC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc([N+](=O)[O-])cc1 ZINC000006885945 206691055 /nfs/dbraw/zinc/69/10/55/206691055.db2.gz FJXLIHAWHSAIDO-JQIJEIRASA-N 0 0 399.406 4.700 50 30 GJEARN N#Cc1c(CSc2n[nH]c(C=Cc3ccc(F)cc3)n2)cn2ccccc12 ZINC000014196461 207014614 /nfs/dbraw/zinc/01/46/14/207014614.db2.gz PIPTXCNQFXLOEH-RMKNXTFCSA-N 0 0 375.432 4.531 50 30 GJEARN COc1cc(NC(=O)c2ccccc2Sc2ccccc2C#N)cc(OC)c1 ZINC000015075876 207045633 /nfs/dbraw/zinc/04/56/33/207045633.db2.gz ZKWONXBLJVJPDA-UHFFFAOYSA-N 0 0 390.464 4.979 50 30 GJEARN O=C(Sc1ccc(C(F)(F)F)cn1)c1cncc(C#Cc2ccccc2)c1 ZINC000003129129 207877116 /nfs/dbraw/zinc/87/71/16/207877116.db2.gz SMZUCELONHZTOO-UHFFFAOYSA-N 0 0 384.382 4.828 50 30 GJEARN CN(C)/C=N\C(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1cccs1 ZINC000100333316 208375473 /nfs/dbraw/zinc/37/54/73/208375473.db2.gz XLRQAVRXBRIRBU-WNFQYIGGSA-N 0 0 383.420 4.774 50 30 GJEARN C=CCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000004033469 208768361 /nfs/dbraw/zinc/76/83/61/208768361.db2.gz GXOTZKQCCWYXHA-CQSZACIVSA-N 0 0 396.288 4.505 50 30 GJEARN C[C@@H]1C[C@H](C)CN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)C1 ZINC000012418854 208769058 /nfs/dbraw/zinc/76/90/58/208769058.db2.gz SABUFLNQWUCUQM-IYBDPMFKSA-N 0 0 377.444 4.868 50 30 GJEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)Nc1ccccc1-2 ZINC000002977957 208941191 /nfs/dbraw/zinc/94/11/91/208941191.db2.gz HBXGCXOECPOJOV-IBGZPJMESA-N 0 0 376.485 4.937 50 30 GJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccn(C(F)F)n3)sc2C1 ZINC000002782529 220564011 /nfs/dbraw/zinc/56/40/11/220564011.db2.gz POHVJROAWKQOKR-JTQLQIEISA-N 0 0 378.448 4.615 50 30 GJEARN Cc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004066720 220676607 /nfs/dbraw/zinc/67/66/07/220676607.db2.gz KIPFGZWQNOGHHE-QFIPXVFZSA-N 0 0 392.543 4.612 50 30 GJEARN C[C@@H]1CCc2sc(NC(=O)c3ccc(Br)s3)c(C#N)c2C1 ZINC000004070209 220676787 /nfs/dbraw/zinc/67/67/87/220676787.db2.gz ZFPSQCIIBOMBMJ-MRVPVSSYSA-N 0 0 381.320 4.821 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc(CC)cc1 ZINC000004919217 220792613 /nfs/dbraw/zinc/79/26/13/220792613.db2.gz IOLZPMSLGGJZPA-JTHBVZDNSA-N 0 0 378.468 4.577 50 30 GJEARN COc1ccc2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2c1 ZINC000005128967 220832711 /nfs/dbraw/zinc/83/27/11/220832711.db2.gz IKVLEJHXISCRHT-BJMVGYQFSA-N 0 0 378.424 4.770 50 30 GJEARN COc1ccc(Nc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)cc1OC ZINC000007995291 221022365 /nfs/dbraw/zinc/02/23/65/221022365.db2.gz AXOJIPZFIFAKSG-UHFFFAOYSA-N 0 0 392.484 4.806 50 30 GJEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCCCCC4)o3)o2)cc1 ZINC000008844533 221060353 /nfs/dbraw/zinc/06/03/53/221060353.db2.gz SKCGZNSUOIMQGF-UHFFFAOYSA-N 0 0 393.443 4.774 50 30 GJEARN CCCOc1ccc(CN(CCC)C(=O)c2ccc(C#N)cc2)cc1OCC ZINC000009454550 221081072 /nfs/dbraw/zinc/08/10/72/221081072.db2.gz XZEJVLRXIBBYCG-UHFFFAOYSA-N 0 0 380.488 4.798 50 30 GJEARN COc1ccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)cc1OC(F)F ZINC000012872835 221240516 /nfs/dbraw/zinc/24/05/16/221240516.db2.gz OOGXZXQYPFMNBD-UHFFFAOYSA-N 0 0 393.389 4.949 50 30 GJEARN CC(C)(C)C(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1F ZINC000012976659 221251503 /nfs/dbraw/zinc/25/15/03/221251503.db2.gz AMOLBGUSXJGBCP-UHFFFAOYSA-N 0 0 385.460 4.762 50 30 GJEARN Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1cn2ccccc2c1C#N ZINC000014854256 221318000 /nfs/dbraw/zinc/31/80/00/221318000.db2.gz SWZROOQGGZIMIU-UHFFFAOYSA-N 0 0 391.427 4.739 50 30 GJEARN O=C1CCCC2=C1[C@H](c1ccccc1C(F)(F)F)c1cc3c(cc1N2)OCO3 ZINC000018196766 221389797 /nfs/dbraw/zinc/38/97/97/221389797.db2.gz JJIILSFUQZCACL-LJQANCHMSA-N 0 0 387.357 4.999 50 30 GJEARN CC(C)c1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccs3)C2)cc1 ZINC000018222370 221391616 /nfs/dbraw/zinc/39/16/16/221391616.db2.gz CUZCIZKXDZNJEI-HRAATJIYSA-N 0 0 390.512 4.879 50 30 GJEARN Cc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c1 ZINC000064473890 136156797 /nfs/dbraw/zinc/15/67/97/136156797.db2.gz OWNQWOWIUHQSHU-UHFFFAOYSA-N 0 0 384.483 4.578 50 30 GJEARN CC(=O)C1=C(C(F)(F)F)N(c2ccccc2)C(=S)N[C@@H]1c1ccccc1 ZINC000008429703 136195606 /nfs/dbraw/zinc/19/56/06/136195606.db2.gz JRTDDHKPTABBHQ-MRXNPFEDSA-N 0 0 376.403 4.528 50 30 GJEARN N#Cc1ccc(Cc2cnc(NC(=O)CCc3c[nH]c4ccccc34)s2)cc1 ZINC000025053494 221623860 /nfs/dbraw/zinc/62/38/60/221623860.db2.gz DWUOTXSYPPYQKE-UHFFFAOYSA-N 0 0 386.480 4.658 50 30 GJEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)cc1 ZINC000009476850 534152168 /nfs/dbraw/zinc/15/21/68/534152168.db2.gz FAAAEQWXGFFYKZ-NDENLUEZSA-N 0 0 392.432 4.730 50 30 GJEARN CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O ZINC000245241306 517886838 /nfs/dbraw/zinc/88/68/38/517886838.db2.gz ZZCLFVCHZVPTRZ-UWSXIKQHSA-N 0 0 396.575 4.869 50 30 GJEARN C(=N/n1cnnc1)\c1ccc(OCCOc2ccc(C3CCCCC3)cc2)cc1 ZINC000002968751 518378241 /nfs/dbraw/zinc/37/82/41/518378241.db2.gz QXMZEJBZBKWHOH-WGOQTCKBSA-N 0 0 390.487 4.666 50 30 GJEARN CC(N=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)c1cccs1 ZINC000015011536 518467307 /nfs/dbraw/zinc/46/73/07/518467307.db2.gz KGLLNKMHGFIJEB-MFKUBSTISA-N 0 0 393.520 4.503 50 30 GJEARN C=C1[C@H](C(=O)Nc2cccc(SC)c2)[C@@H]1C(=O)Nc1cccc(SC)c1 ZINC000002665307 518668566 /nfs/dbraw/zinc/66/85/66/518668566.db2.gz LSIIURWSSDYPPN-HDICACEKSA-N 0 0 384.526 4.510 50 30 GJEARN C=C1[C@H](C(=O)Nc2c(C)cccc2CC)[C@@H]1C(=O)Nc1c(C)cccc1CC ZINC000013424044 518668669 /nfs/dbraw/zinc/66/86/69/518668669.db2.gz QCGXXYLFUGPRCZ-BGYRXZFFSA-N 0 0 376.500 4.808 50 30 GJEARN C=CCN(Cc1ccc(Cl)s1)Cn1c(=S)nc2nc(C)c(C)c(C)n21 ZINC000054429533 518782514 /nfs/dbraw/zinc/78/25/14/518782514.db2.gz FHZAYLLDKYJALO-UHFFFAOYSA-N 0 0 393.969 4.546 50 30 GJEARN C=CCN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O ZINC000015013368 518841012 /nfs/dbraw/zinc/84/10/12/518841012.db2.gz LRZRSSDFZPKYGN-XNTDXEJSSA-N 0 0 390.258 4.931 50 30 GJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(C)cc2)cc1 ZINC000037556990 518901478 /nfs/dbraw/zinc/90/14/78/518901478.db2.gz BDTRENFGOJTKIG-UHFFFAOYSA-N 0 0 398.506 4.687 50 30 GJEARN C=CCNC(=O)N(Cc1cccnc1)c1ccc(Oc2cccc(C)c2C)nc1 ZINC000034898413 518902415 /nfs/dbraw/zinc/90/24/15/518902415.db2.gz JNRVBDVAUUMVKX-UHFFFAOYSA-N 0 0 388.471 4.788 50 30 GJEARN C=CCNC(=O)c1csc(-c2ccccc2OCc2cc(F)cc(F)c2)n1 ZINC000034714360 518946785 /nfs/dbraw/zinc/94/67/85/518946785.db2.gz CASSOIYGANDYDY-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCNc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000035475978 518967608 /nfs/dbraw/zinc/96/76/08/518967608.db2.gz QXPFVZNZPUONRV-UHFFFAOYSA-N 0 0 392.839 4.565 50 30 GJEARN C=CCOc1ccc(-c2nc(C(=O)N(C)Cc3ccccc3)cs2)cc1OC ZINC000034712254 519007507 /nfs/dbraw/zinc/00/75/07/519007507.db2.gz WUCDVDUQYFYUHY-UHFFFAOYSA-N 0 0 394.496 4.656 50 30 GJEARN C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC ZINC000034771773 519015372 /nfs/dbraw/zinc/01/53/72/519015372.db2.gz HUIRWZZPXSILOZ-XDHOZWIPSA-N 0 0 399.443 4.636 50 30 GJEARN C=CCOc1ccc(C(=O)NCCc2csc(-c3ccc(C)cc3)n2)cc1 ZINC000027990187 519025957 /nfs/dbraw/zinc/02/59/57/519025957.db2.gz HRFCSZGSCMGMMS-UHFFFAOYSA-N 0 0 378.497 4.656 50 30 GJEARN C=CCOc1cccc(-c2nn3c(nnc3C34CC5CC(CC(C5)C3)C4)s2)c1 ZINC000080346233 519051917 /nfs/dbraw/zinc/05/19/17/519051917.db2.gz URMCCBPRGAUHGO-UHFFFAOYSA-N 0 0 392.528 4.885 50 30 GJEARN CC(C)(C)c1noc2c1[C@@H](c1ccc(O)c(O)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020723449 519139139 /nfs/dbraw/zinc/13/91/39/519139139.db2.gz MPKLWPLZYLEYPF-INIZCTEOSA-N 0 0 382.460 4.584 50 30 GJEARN C=CCn1c(S[C@@H](C#N)Cc2ccc(C)cc2)nnc1-c1ccccc1OC ZINC000006610031 519248186 /nfs/dbraw/zinc/24/81/86/519248186.db2.gz RAADIMIZPCACDA-GOSISDBHSA-N 0 0 390.512 4.675 50 30 GJEARN C=CCn1c(S[C@@H](C)C(=O)c2ccccc2)nc2cc(Cl)ccc2c1=O ZINC000006552624 519254158 /nfs/dbraw/zinc/25/41/58/519254158.db2.gz DNRRVHMXSPQVJG-ZDUSSCGKSA-N 0 0 384.888 4.599 50 30 GJEARN C=CCn1cc(-c2c(-c3ccccc3)ncn2CCCc2c(C)n[nH]c2C)cn1 ZINC000067741695 519273089 /nfs/dbraw/zinc/27/30/89/519273089.db2.gz WGFMXKDSNHSWAR-UHFFFAOYSA-N 0 0 386.503 4.572 50 30 GJEARN CC(=O)N(c1nc(/C=C2/COc3ccccc3C2=O)cs1)c1ccccc1F ZINC000096767430 519474766 /nfs/dbraw/zinc/47/47/66/519474766.db2.gz RDPQCQNOQVGOCP-UVTDQMKNSA-N 0 0 394.427 4.626 50 30 GJEARN CC(C)c1ccc(/C=C\C(=O)c2cccc(N3CCOC3=O)c2)cc1[N+](=O)[O-] ZINC000097259119 519834321 /nfs/dbraw/zinc/83/43/21/519834321.db2.gz BQXWHNZQGTXRBS-CLFYSBASSA-N 0 0 380.400 4.571 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000102801536 520076768 /nfs/dbraw/zinc/07/67/68/520076768.db2.gz GYPXUPXSJYMEGA-JBCNATCCSA-N 0 0 377.484 4.997 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000102799875 520077524 /nfs/dbraw/zinc/07/75/24/520077524.db2.gz GWWNBVJONRISQG-YDJIHCHBSA-N 0 0 381.447 4.828 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000102798680 520077702 /nfs/dbraw/zinc/07/77/02/520077702.db2.gz GVFRHVZITWAXHK-NHFXJNLRSA-N 0 0 381.447 4.828 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 ZINC000096129783 520498361 /nfs/dbraw/zinc/49/83/61/520498361.db2.gz KVZFLJYASPWZRJ-RBZFPXEDSA-N 0 0 399.537 4.734 50 30 GJEARN CCN(CC)C(=O)O[C@@H]1C=CC(=O)[C@@](C)(c2ccc(-c3ccccc3)cc2)O1 ZINC000071769393 520514339 /nfs/dbraw/zinc/51/43/39/520514339.db2.gz OGXAIHHSEWGHHJ-JTHBVZDNSA-N 0 0 379.456 4.529 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000102879643 520556242 /nfs/dbraw/zinc/55/62/42/520556242.db2.gz LIDZPRINGHUBTC-SELCWUDQSA-N 0 0 387.838 4.701 50 30 GJEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccco2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019790684 520820257 /nfs/dbraw/zinc/82/02/57/520820257.db2.gz PPQXAUSATHRBIQ-OAQYLSRUSA-N 0 0 383.488 4.760 50 30 GJEARN CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[N@@H+]2CCCC[C@@H]2C)C1=O ZINC000020649345 521448201 /nfs/dbraw/zinc/44/82/01/521448201.db2.gz FNCSVANLNYWTRD-VOMLJKFNSA-N 0 0 393.483 4.782 50 30 GJEARN CC[C@@H](C)/N=C1\SCC(c2cc(C)n(-c3ccc(OC)cc3)c2C)=NN1C ZINC000008024705 521898846 /nfs/dbraw/zinc/89/88/46/521898846.db2.gz CNEVDRNFZXXDSV-NAJQJYEQSA-N 0 0 384.549 4.640 50 30 GJEARN COc1cc(/C=C/C(=O)c2ccc(N3CCCCCC3)cc2)cc(OC)c1O ZINC000032639087 521936224 /nfs/dbraw/zinc/93/62/24/521936224.db2.gz RFKHODPKBMAZPD-KPKJPENVSA-N 0 0 381.472 4.686 50 30 GJEARN COc1cc(/C=C/C(=O)c2c(C)nn(-c3ccccc3)c2C)cc(Cl)c1O ZINC000060203509 521937410 /nfs/dbraw/zinc/93/74/10/521937410.db2.gz CJTVBJGAXUFSLJ-MDZDMXLPSA-N 0 0 382.847 4.753 50 30 GJEARN COc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)c(Cl)cc1O ZINC000015015813 521969281 /nfs/dbraw/zinc/96/92/81/521969281.db2.gz DXHBGXQIPMOJJW-UUASQNMZSA-N 0 0 395.267 4.599 50 30 GJEARN CN(C)c1ccc([C@@H]2CC(=O)C=C(NCCSCc3ccc(F)cc3)C2)cc1 ZINC000004338100 522244153 /nfs/dbraw/zinc/24/41/53/522244153.db2.gz YZEFWHXRJVKMKL-IBGZPJMESA-N 0 0 398.547 4.745 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2ccccc2c1 ZINC000019859392 522885001 /nfs/dbraw/zinc/88/50/01/522885001.db2.gz FNPZERCMYFXCRZ-OAQYLSRUSA-N 0 0 381.431 4.581 50 30 GJEARN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccccc3O)n2)cc1 ZINC000004947434 523087097 /nfs/dbraw/zinc/08/70/97/523087097.db2.gz UPFAVXFQAFZFNQ-PCLIKHOPSA-N 0 0 396.450 4.971 50 30 GJEARN COc1ccc(-c2csc(C3=C(N)N([C@@H](C)CCCC(C)C)CC3=O)n2)cc1 ZINC000013655453 523161603 /nfs/dbraw/zinc/16/16/03/523161603.db2.gz LUVSTOVCVCGXJQ-HNNXBMFYSA-N 0 0 399.560 4.546 50 30 GJEARN CCn1cc(/C=C2\Oc3c(ccc(OCC(C)=O)c3C)C2=O)c2ccccc21 ZINC000028182549 523308466 /nfs/dbraw/zinc/30/84/66/523308466.db2.gz UHHKQAWXSCYCGP-NHDPSOOVSA-N 0 0 375.424 4.554 50 30 GJEARN COc1ccc(/C(C)=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000033344923 523362294 /nfs/dbraw/zinc/36/22/94/523362294.db2.gz LVUPKYDVJIHAEA-SZXQPVLSSA-N 0 0 399.538 4.826 50 30 GJEARN COc1ccc(/C(C)=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019805807 523363328 /nfs/dbraw/zinc/36/33/28/523363328.db2.gz LVUPKYDVJIHAEA-MEFGMAGPSA-N 0 0 399.538 4.826 50 30 GJEARN COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccccc3)cc2)cc1OC ZINC000003882874 523401686 /nfs/dbraw/zinc/40/16/86/523401686.db2.gz SACJWHCJGPDUSF-RIYZIHGNSA-N 0 0 388.419 4.819 50 30 biogenic GJEARN COc1ccc(/C=C2/CC(C)C/C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O ZINC000033518298 523408953 /nfs/dbraw/zinc/40/89/53/523408953.db2.gz MDCOOAORMGAIEO-IWSCKCOWSA-N 0 0 380.440 4.581 50 30 GJEARN COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1CSc1ccccn1 ZINC000004793454 523447009 /nfs/dbraw/zinc/44/70/09/523447009.db2.gz MNBTWKTVPJRXSN-LPYMAVHISA-N 0 0 394.456 4.737 50 30 GJEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc(C(C)C)cc1 ZINC000007009520 523459480 /nfs/dbraw/zinc/45/94/80/523459480.db2.gz PARJLLJSOUOLKP-SSDVNMTOSA-N 0 0 382.489 4.534 50 30 GJEARN COc1ccc(/N=C2/S/C(=C\c3ccc(OC)c(Cl)c3)C(=O)N2C)cc1 ZINC000097466883 523467753 /nfs/dbraw/zinc/46/77/53/523467753.db2.gz YIVWPQAOMSBFLA-BBNBJWFKSA-N 0 0 388.876 4.591 50 30 GJEARN CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n1 ZINC000253534511 523488994 /nfs/dbraw/zinc/48/89/94/523488994.db2.gz FIYXFGTYJVDMTO-HEFJSHHYSA-N 0 0 394.559 4.789 50 30 GJEARN COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2ccccc2OC)c1 ZINC000004279060 523542396 /nfs/dbraw/zinc/54/23/96/523542396.db2.gz RBIJFUHIOJYIKQ-ZRDIBKRKSA-N 0 0 394.448 4.881 50 30 GJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000009320538 525225774 /nfs/dbraw/zinc/22/57/74/525225774.db2.gz SXXBQRBZYAQCSJ-JOCHJYFZSA-N 0 0 399.446 4.787 50 30 GJEARN CSC(=NS(=O)(=O)c1cccs1)Nc1ccc(SC(F)F)cc1 ZINC000006131626 525286996 /nfs/dbraw/zinc/28/69/96/525286996.db2.gz KDTIENRNNLUUQD-UHFFFAOYSA-N 0 0 394.515 4.583 50 30 GJEARN Cc1cc(OC(=O)/C=C/c2ccccc2)cc2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000006662705 525352657 /nfs/dbraw/zinc/35/26/57/525352657.db2.gz IEBTXOOTJYCYKX-LNIAVRNISA-N 0 0 383.403 4.625 50 30 GJEARN COc1ccc([C@H]2C[C@@H]2/C(=N/OC(=O)c2ccc(C)cc2)c2ccccn2)cc1 ZINC000005540851 525425991 /nfs/dbraw/zinc/42/59/91/525425991.db2.gz ZFHOIJKCYHCWHT-FQPALTHISA-N 0 0 386.451 4.763 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1[C@@H]3C/C(=C\c4cnn(C)c4C)C(=O)[C@@]3(C)CC[C@H]21 ZINC000017079761 525533848 /nfs/dbraw/zinc/53/38/48/525533848.db2.gz FNMQPGMXOHYDGL-DJTQYWCHSA-N 0 0 390.527 4.856 50 30 GJEARN COc1ccc2cc(C(=O)/C=C\c3ccc(OC)c(OC)c3OC)ccc2c1 ZINC000096766658 525620687 /nfs/dbraw/zinc/62/06/87/525620687.db2.gz VJGIEUJWKXMLMQ-FLIBITNWSA-N 0 0 378.424 4.770 50 30 GJEARN Cc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)s1 ZINC000001220056 525982251 /nfs/dbraw/zinc/98/22/51/525982251.db2.gz KNKQOWFWCLCCPC-QFIPXVFZSA-N 0 0 393.508 4.768 50 30 GJEARN Cc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)cc3)C2)cc1 ZINC000009358975 525987980 /nfs/dbraw/zinc/98/79/80/525987980.db2.gz OWMDBPXZHUGWRW-IIBYNOLFSA-N 0 0 390.874 4.656 50 30 GJEARN COc1cccc(COc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)c1 ZINC000005932583 526061276 /nfs/dbraw/zinc/06/12/76/526061276.db2.gz KVQRXNFUPAFWLW-QRVIBDJDSA-N 0 0 388.419 4.899 50 30 biogenic GJEARN Oc1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000005129613 526356857 /nfs/dbraw/zinc/35/68/57/526356857.db2.gz JZPREYFIIHGJIT-HZHRSRAPSA-N 0 0 397.442 4.510 50 30 GJEARN S=c1[n-]nc(-c2cc(-c3ccccc3)[nH]n2)n1N=Cc1cccc(Cl)c1 ZINC000005626430 526387370 /nfs/dbraw/zinc/38/73/70/526387370.db2.gz STMHNEOUYCKQID-RGVLZGJSSA-N 0 0 380.864 4.533 50 30 GJEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C2CC2)[C@H]1c1ccc(Cl)cc1 ZINC000102669245 526430988 /nfs/dbraw/zinc/43/09/88/526430988.db2.gz NIQUINPNXZDKJD-VSKRKVRLSA-N 0 0 399.881 4.720 50 30 GJEARN N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1 ZINC000070466461 526438913 /nfs/dbraw/zinc/43/89/13/526438913.db2.gz WPEWQEMJFLWMLV-UHFFFAOYSA-N 0 0 397.482 4.676 50 30 investigational GJEARN N#CCSc1ccccc1NC(=O)CNc1ccccc1N1CCCCCC1 ZINC000029934510 526477641 /nfs/dbraw/zinc/47/76/41/526477641.db2.gz PGANLEKCKWPAET-UHFFFAOYSA-N 0 0 394.544 4.733 50 30 GJEARN N#C[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cc(F)cc(Br)c1 ZINC000078947402 526497567 /nfs/dbraw/zinc/49/75/67/526497567.db2.gz YUGYIXSVRKEQNS-ZWKOTPCHSA-N 0 0 387.252 4.500 50 30 GJEARN N#C[C@@H]1[C@@H](c2ccccc2OCc2ccccc2)CC(=O)N1Cc1ccccc1 ZINC000026896053 526501848 /nfs/dbraw/zinc/50/18/48/526501848.db2.gz CKJFHSWJICRUCJ-DHIUTWEWSA-N 0 0 382.463 4.674 50 30 GJEARN C=CCNC(=O)c1cc(-c2cccs2)nc2onc(-c3ccccc3F)c21 ZINC000036618370 526639054 /nfs/dbraw/zinc/63/90/54/526639054.db2.gz AIEHPJDZTCWYBF-UHFFFAOYSA-N 0 0 379.416 4.673 50 30 GJEARN Cc1noc2c1[C@@H](c1ccccc1C)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053011 526675813 /nfs/dbraw/zinc/67/58/13/526675813.db2.gz NBJBCRIDBYRXKS-KSFYIVLOSA-N 0 0 386.451 4.955 50 30 GJEARN Cc1noc2c1[C@@H](c1ccsc1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000020724621 526676657 /nfs/dbraw/zinc/67/66/57/526676657.db2.gz YCDKFTRVRHGDJY-IFXJQAMLSA-N 0 0 378.453 4.708 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000100439794 526956637 /nfs/dbraw/zinc/95/66/37/526956637.db2.gz VHQZNAAKDNUXSH-YDJIHCHBSA-N 0 0 389.838 4.966 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000102880189 526957709 /nfs/dbraw/zinc/95/77/09/526957709.db2.gz ROFCVOQUOFWLAD-NHFXJNLRSA-N 0 0 391.373 4.591 50 30 GJEARN O=C1COC(=O)C1=C(Nc1ccccc1)SCc1ccc(Cl)c(Cl)c1 ZINC000101167381 527011617 /nfs/dbraw/zinc/01/16/17/527011617.db2.gz XFTMADGJLCDEAQ-WUKNDPDISA-N 0 0 394.279 4.676 50 30 GJEARN O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C/c1cc2c(cc1Cl)OCO2 ZINC000033626522 527041828 /nfs/dbraw/zinc/04/18/28/527041828.db2.gz BKUUQMHRLUTBTD-PJQLUOCWSA-N 0 0 393.251 4.614 50 30 GJEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NC(Br)c1ccccc1 ZINC000033376883 527327579 /nfs/dbraw/zinc/32/75/79/527327579.db2.gz SFHCORPHXGIFOO-DEDYPNTBSA-N 0 0 388.143 4.782 50 30 GJEARN C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000006910617 527343052 /nfs/dbraw/zinc/34/30/52/527343052.db2.gz QUKZNMWTVUYRTL-SFHVURJKSA-N 0 0 399.903 4.922 50 30 GJEARN O=c1c2ccccc2nc(/C=C\c2ccccc2F)n1/N=C/c1ccccc1F ZINC000004828966 527465160 /nfs/dbraw/zinc/46/51/60/527465160.db2.gz PGUOFXVWLQJPDP-SQYSAAGGSA-N 0 0 387.389 4.727 50 30 GJEARN Cn1nc(-c2ccccc2)c(/C=N/O)c1Sc1ccc(Br)cc1 ZINC000100271472 527536515 /nfs/dbraw/zinc/53/65/15/527536515.db2.gz DIYMCNZCLQVZOI-YBFXNURJSA-N 0 0 388.290 4.809 50 30 GJEARN O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1cccc(Cl)c1 ZINC000022344516 527603436 /nfs/dbraw/zinc/60/34/36/527603436.db2.gz VWGNSMHMLLPBRE-CMDGGOBGSA-N 0 0 378.859 4.621 50 30 GJEARN FC(F)(F)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019849096 527681058 /nfs/dbraw/zinc/68/10/58/527681058.db2.gz YNIXQTLXSQAVGB-ZMOGYAJESA-N 0 0 381.829 4.511 50 30 GJEARN CCCCCCCC(=O)N1CCN(c2cc(C)nc(-c3cccc(F)c3)n2)CC1 ZINC000098021279 528118675 /nfs/dbraw/zinc/11/86/75/528118675.db2.gz BLXFJIVEBAPIFV-UHFFFAOYSA-N 0 0 398.526 4.600 50 30 GJEARN CCOc1cc(/C=N/N2C(=O)CS/C2=N/c2ccc(C(C)C)cc2)ccc1O ZINC000096936329 528199947 /nfs/dbraw/zinc/19/99/47/528199947.db2.gz JRKLKSSLZMDGSM-OXYYMIMUSA-N 0 0 397.500 4.511 50 30 GJEARN C=CCCC(=O)N1CCC[C@@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1 ZINC000011843074 570234673 /nfs/dbraw/zinc/23/46/73/570234673.db2.gz FVAPUPDYKUYQMZ-HXUWFJFHSA-N 0 0 392.499 4.506 50 30 GJEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O ZINC000012342679 570236733 /nfs/dbraw/zinc/23/67/33/570236733.db2.gz HCUPMWCSNJJCAV-LDADJPATSA-N 0 0 383.856 4.589 50 30 GJEARN CCSC(=Nc1ccccc1)Nc1nc[nH]c1C(=O)Nc1ccc(C)cc1 ZINC000004817760 570238167 /nfs/dbraw/zinc/23/81/67/570238167.db2.gz VOSFDFYKFWMYJX-UHFFFAOYSA-N 0 0 379.489 4.823 50 30 GJEARN N#CCSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1 ZINC000006111721 570247570 /nfs/dbraw/zinc/24/75/70/570247570.db2.gz KVTXZJZDEYWZQP-UHFFFAOYSA-N 0 0 375.478 4.730 50 30 GJEARN C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(Cl)c1 ZINC000002446331 570253138 /nfs/dbraw/zinc/25/31/38/570253138.db2.gz OGJBYUAZFJTVNH-UHFFFAOYSA-N 0 0 381.892 4.953 50 30 GJEARN O=C(COc1cccc(F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032942956 570253450 /nfs/dbraw/zinc/25/34/50/570253450.db2.gz SWJUBJBENMZSTD-UHFFFAOYSA-N 0 0 381.247 4.881 50 30 GJEARN CC(C)(C)C1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)(C)C)C1=O ZINC000001184453 570256198 /nfs/dbraw/zinc/25/61/98/570256198.db2.gz UESKBFKMVGKTLU-UHFFFAOYSA-N 0 0 384.432 4.635 50 30 GJEARN O=C1C=C[C@@](CCCSc2ccccc2)(S(=O)(=O)c2ccccc2)CC1 ZINC000045071607 570271948 /nfs/dbraw/zinc/27/19/48/570271948.db2.gz VKOOPADQSMWDIE-OAQYLSRUSA-N 0 0 386.538 4.691 50 30 GJEARN CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(C(F)(F)F)nc1C ZINC000024756403 570290152 /nfs/dbraw/zinc/29/01/52/570290152.db2.gz UWIQCCIZHXWJRL-UHFFFAOYSA-N 0 0 384.741 4.552 50 30 GJEARN Cc1noc2c1[C@H](c1cccs1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000021349492 570290658 /nfs/dbraw/zinc/29/06/58/570290658.db2.gz JGYIUOVMWBOWAM-RBZFPXEDSA-N 0 0 378.453 4.708 50 30 GJEARN Cc1noc2c1[C@@H](c1cccs1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000021349508 570290765 /nfs/dbraw/zinc/29/07/65/570290765.db2.gz JGYIUOVMWBOWAM-ZUOKHONESA-N 0 0 378.453 4.708 50 30 GJEARN CC(C)(C)c1ccc(C2N=NC(=S)N2N=Cc2c[nH]c3ccccc23)cc1 ZINC000002572287 570291156 /nfs/dbraw/zinc/29/11/56/570291156.db2.gz KVZCWDKLPRJXQE-YDZHTSKRSA-N 0 0 375.501 4.895 50 30 GJEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000010810788 570301129 /nfs/dbraw/zinc/30/11/29/570301129.db2.gz HOLYJAIUCRPQTI-AWEZNQCLSA-N 0 0 380.831 4.555 50 30 GJEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(SC)cc2)C1=O ZINC000002814926 570304481 /nfs/dbraw/zinc/30/44/81/570304481.db2.gz YEYJNUYSVFYUAB-FOWTUZBSSA-N 0 0 383.494 4.562 50 30 GJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 ZINC000002990556 570323733 /nfs/dbraw/zinc/32/37/33/570323733.db2.gz UKMMQQFWOBARKN-NRFANRHFSA-N 0 0 381.516 4.942 50 30 GJEARN C=CCN1C(=O)[C@@H](Cc2ccccc2C)S/C1=N/N=C/c1ccc(Cl)cc1 ZINC000011690443 570328920 /nfs/dbraw/zinc/32/89/20/570328920.db2.gz NNPQUHJBNDBINN-GSGORFQQSA-N 0 0 397.931 4.711 50 30 GJEARN Cc1nc(-c2ccccc2)nc(N=NCc2ccc(Br)cc2)c1C ZINC000004015892 570354431 /nfs/dbraw/zinc/35/44/31/570354431.db2.gz OOPCGTPTYBJQBN-CIAFOILYSA-N 0 0 381.277 4.969 50 30 GJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3noc4c3CCCC4)sc2C1 ZINC000004881292 570354604 /nfs/dbraw/zinc/35/46/04/570354604.db2.gz YSLLOKYIJDDBBV-LBPRGKRZSA-N 0 0 383.517 4.890 50 30 GJEARN O=C1c2ccccc2[C@@H]2SCC(=NNc3ccccc3)c3ccsc3CN12 ZINC000004108883 570357763 /nfs/dbraw/zinc/35/77/63/570357763.db2.gz RHLYUSBCDWPBEO-XJQMLFBMSA-N 0 0 391.521 4.966 50 30 GJEARN Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(C(C)(C)C)cc1)CCCC3 ZINC000004178637 570361569 /nfs/dbraw/zinc/36/15/69/570361569.db2.gz GLZWTDUHXUFBLO-YDZHTSKRSA-N 0 0 379.529 4.825 50 30 GJEARN CSc1sc(C#N)c2c1/C(=N/OC(=O)c1ccc(Cl)cc1)CCC2 ZINC000004349838 570370434 /nfs/dbraw/zinc/37/04/34/570370434.db2.gz NZTKABNCMUHOTL-DEDYPNTBSA-N 0 0 376.890 4.892 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2)cc1 ZINC000012970176 570374538 /nfs/dbraw/zinc/37/45/38/570374538.db2.gz RVYKDIHUSQYUJY-NRFANRHFSA-N 0 0 387.410 4.917 50 30 GJEARN Clc1ccc(CN=Nc2ncnc3c2cnn3-c2ccccc2)c(Cl)c1 ZINC000004610695 570387418 /nfs/dbraw/zinc/38/74/18/570387418.db2.gz KJTNUUBAZSCXBC-NUGSKGIGSA-N 0 0 383.242 4.568 50 30 GJEARN C=CCSc1nnc2c3sc4nc(CCCC)c5c(c4c3ncn12)CCC5 ZINC000005033297 570401691 /nfs/dbraw/zinc/40/16/91/570401691.db2.gz HMFQSXQJKYXCJE-UHFFFAOYSA-N 0 0 395.557 4.997 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1cccc(F)c1 ZINC000004750731 570402702 /nfs/dbraw/zinc/40/27/02/570402702.db2.gz LCKCLJIDKCZHPN-XGWCBKCASA-N 0 0 378.447 4.651 50 30 GJEARN COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@H]1c1cccc(F)c1 ZINC000004750730 570402851 /nfs/dbraw/zinc/40/28/51/570402851.db2.gz LCKCLJIDKCZHPN-ODLZEIOTSA-N 0 0 378.447 4.651 50 30 GJEARN CCOc1ccc(Oc2ccc(NC(=O)COc3cccc(C#N)c3)cc2)cc1 ZINC000006401899 570405094 /nfs/dbraw/zinc/40/50/94/570405094.db2.gz AKRSSYJMVQMZAX-UHFFFAOYSA-N 0 0 388.423 4.767 50 30 GJEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000004866051 570413709 /nfs/dbraw/zinc/41/37/09/570413709.db2.gz QZJWZRNVPPHSPH-RGVLZGJSSA-N 0 0 394.412 4.919 50 30 GJEARN CC(N=Nc1nn2cnnc2c2ccccc21)c1ccc(-c2ccccc2)cc1 ZINC000004897459 570415967 /nfs/dbraw/zinc/41/59/67/570415967.db2.gz XVNNCZRDWJLGAR-PCLIKHOPSA-N 0 0 378.439 4.781 50 30 GJEARN CC[C@@H]1CCc2c(sc(/N=C/c3ccc(OC)cc3)c2C(=O)NC2CC2)C1 ZINC000006440590 570421597 /nfs/dbraw/zinc/42/15/97/570421597.db2.gz HSGBFPXPOWWTOZ-JMKVTYIUSA-N 0 0 382.529 4.914 50 30 GJEARN CCn1c2ccccc2c2nnc(N=NCc3ccc(Cl)cc3Cl)nc21 ZINC000004991720 570422178 /nfs/dbraw/zinc/42/21/78/570422178.db2.gz DUZGBPQWDREEND-UFFVCSGVSA-N 0 0 385.258 4.752 50 30 GJEARN CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cn1 ZINC000245239678 570434562 /nfs/dbraw/zinc/43/45/62/570434562.db2.gz LNURYWGKYJSNOL-PHADJNMLSA-N 0 0 396.575 4.869 50 30 GJEARN Cc1c(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cnn1C ZINC000245238692 570434585 /nfs/dbraw/zinc/43/45/85/570434585.db2.gz YXWCFPYLJKIHKI-NCDQAWDCSA-N 0 0 390.531 4.765 50 30 biogenic GJEARN CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)cn1 ZINC000245253771 570434867 /nfs/dbraw/zinc/43/48/67/570434867.db2.gz OXIQPAHQNCLVTM-TVNDALEESA-N 0 0 376.500 4.727 50 30 GJEARN CCOc1cccc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)c1O ZINC000244633095 570436115 /nfs/dbraw/zinc/43/61/15/570436115.db2.gz FWLQHCRMECDWCN-UHFFFAOYSA-N 0 0 396.516 4.518 50 30 GJEARN CCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3CC[C@H]2C1 ZINC000252428612 570442413 /nfs/dbraw/zinc/44/24/13/570442413.db2.gz QMGVWMRYBLAWKH-DVPGWFMRSA-N 0 0 386.532 4.655 50 30 GJEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)C[C@H](C)[C@H]4[C@H]3C[C@@H]3O[C@@]32C1 ZINC000253502407 570445125 /nfs/dbraw/zinc/44/51/25/570445125.db2.gz PERLHPJYXISCGQ-OSIUYYFXSA-N 0 0 388.548 4.543 50 30 GJEARN CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253534563 570445380 /nfs/dbraw/zinc/44/53/80/570445380.db2.gz ZZCLFVCHZVPTRZ-UAJRSWCBSA-N 0 0 396.575 4.869 50 30 GJEARN O=C(O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1 ZINC000005816336 570458322 /nfs/dbraw/zinc/45/83/22/570458322.db2.gz MDQCKTQMMULLAQ-WATITHJCSA-N 0 0 389.408 4.640 50 30 GJEARN Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000135643540 570471347 /nfs/dbraw/zinc/47/13/47/570471347.db2.gz IEHDXOQKCITCEQ-CWESCGKJSA-N 0 0 396.575 4.695 50 30 GJEARN CCO/N=C1\CC(C)(C)Cc2nc(NC(=O)c3ccc(Cl)cc3)sc21 ZINC000006758030 570492366 /nfs/dbraw/zinc/49/23/66/570492366.db2.gz YTRAGOBYBTZNKV-HYARGMPZSA-N 0 0 377.897 4.762 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=S)N(c3ccccc3C)C2=O)cc1OC ZINC000003000388 570529999 /nfs/dbraw/zinc/52/99/99/570529999.db2.gz QZDPQWBWEHMNCP-UYRXBGFRSA-N 0 0 397.521 4.974 50 30 GJEARN CCCCC1CCC(c2nc(C#N)c(NCC(=O)N3CCC[C@@H](C)C3)o2)CC1 ZINC000061997281 570553807 /nfs/dbraw/zinc/55/38/07/570553807.db2.gz DYEIYXUTDVDLCW-WWDZGPRUSA-N 0 0 386.540 4.681 50 30 GJEARN CCCCSc1nc2n(n1)[C@H](c1ccccc1OCC)C1C(=O)CCCC1=N2 ZINC000006738240 570562484 /nfs/dbraw/zinc/56/24/84/570562484.db2.gz KUJTXCBKAIPLDZ-LJQANCHMSA-N 0 0 398.532 4.591 50 30 GJEARN Cc1ccc(-c2cc(NC(=O)Nc3ccccc3SC[C@@H](C)C#N)n[nH]2)o1 ZINC000225852681 570626405 /nfs/dbraw/zinc/62/64/05/570626405.db2.gz SFVNKGLJIXCDGX-LBPRGKRZSA-N 0 0 381.461 4.874 50 30 GJEARN COc1ccc2c(CN=Nc3ncnc4sc5c(c43)CCCC5)c[nH]c2c1 ZINC000005531049 570629787 /nfs/dbraw/zinc/62/97/87/570629787.db2.gz OEYIRDHQXNFTPX-YSURURNPSA-N 0 0 377.473 4.506 50 30 GJEARN Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(N4CCCC4)o3)cccc2c1=O ZINC000036359451 570640931 /nfs/dbraw/zinc/64/09/31/570640931.db2.gz OQLDKGPFZWOKSP-UHFFFAOYSA-N 0 0 397.434 4.895 50 30 GJEARN C[C@H](Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000065031643 570652099 /nfs/dbraw/zinc/65/20/99/570652099.db2.gz ZAVVPIZJQQIEBO-INIZCTEOSA-N 0 0 394.434 4.574 50 30 GJEARN CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N/c1ccc(OC)cc1 ZINC000012406277 570653476 /nfs/dbraw/zinc/65/34/76/570653476.db2.gz XKFKSZBDCFTTGP-HIXSDJFHSA-N 0 0 376.456 4.757 50 30 GJEARN CCc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCCO2 ZINC000012406271 570653547 /nfs/dbraw/zinc/65/35/47/570653547.db2.gz AOCBGNNUCJUMDH-NJNXFGOHSA-N 0 0 388.467 4.683 50 30 GJEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)o2)cc1C ZINC000033027046 570662935 /nfs/dbraw/zinc/66/29/35/570662935.db2.gz NRQXCPIEDJEXIN-QGZVFWFLSA-N 0 0 393.443 4.593 50 30 GJEARN Cc1ccccc1-n1c(SCc2ccccc2C#N)nnc1-c1cccnc1 ZINC000004357520 570697281 /nfs/dbraw/zinc/69/72/81/570697281.db2.gz YICUPTDOMYVMOY-UHFFFAOYSA-N 0 0 383.480 4.802 50 30 GJEARN COc1cc(N=C2NC(=O)SC2=Cc2cccc3cccnc23)cc(OC)c1 ZINC000072401949 570738861 /nfs/dbraw/zinc/73/88/61/570738861.db2.gz KFIXQYVIDHDRDV-NVMNQCDNSA-N 0 0 391.452 4.984 50 30 GJEARN Cc1ccc(NC(=O)CSc2nc(C(F)(F)F)cc(C)c2C#N)c(C)c1 ZINC000001052498 570749037 /nfs/dbraw/zinc/74/90/37/570749037.db2.gz ZODQQNRUJUXYLL-UHFFFAOYSA-N 0 0 379.407 4.628 50 30 GJEARN O=C(/C=C/c1ccccc1)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000013306236 570753215 /nfs/dbraw/zinc/75/32/15/570753215.db2.gz KWOYWPHTHPVIAL-SDNWHVSQSA-N 0 0 396.402 4.999 50 30 GJEARN Cc1nc(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)c(C#N)c(C)c1C ZINC000007097468 570788605 /nfs/dbraw/zinc/78/86/05/570788605.db2.gz JMKSHWAZVVIFLS-HNNXBMFYSA-N 0 0 379.485 4.594 50 30 GJEARN CCCOC(=O)c1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000005864506 570798219 /nfs/dbraw/zinc/79/82/19/570798219.db2.gz CBMKQPVMWGMFQL-UHFFFAOYSA-N 0 0 384.439 4.978 50 30 GJEARN COc1ccc(-c2cc3c4cc(C)ccc4oc4nc(N)c(C#N)c(n2)c43)cc1 ZINC000005958700 570808631 /nfs/dbraw/zinc/80/86/31/570808631.db2.gz GCDSVMZOQNSANP-UHFFFAOYSA-N 0 0 380.407 4.967 50 30 GJEARN CCc1ccccc1NC(=S)N/N=C\c1cccn1Cc1ccc(C)cc1 ZINC000033096923 570809709 /nfs/dbraw/zinc/80/97/09/570809709.db2.gz PNWFXMXUFUYTTI-HAHDFKILSA-N 0 0 376.529 4.728 50 30 GJEARN Cc1ccc(Cn2cccc2/C=N\NC(=S)Nc2cc(C)ccc2C)cc1 ZINC000033096927 570809822 /nfs/dbraw/zinc/80/98/22/570809822.db2.gz ASIBDQSSMMKQQJ-UCQKPKSFSA-N 0 0 376.529 4.782 50 30 GJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005691032 570812822 /nfs/dbraw/zinc/81/28/22/570812822.db2.gz QQLGWUKQPDGPCP-NRFANRHFSA-N 0 0 387.410 4.917 50 30 GJEARN C/N=C1/S/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C(=O)N1C ZINC000101638082 570827696 /nfs/dbraw/zinc/82/76/96/570827696.db2.gz BLTRGRUNIDSSNF-WKMDNZPYSA-N 0 0 375.497 4.530 50 30 GJEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(C)o2)C1=O ZINC000004696118 570841351 /nfs/dbraw/zinc/84/13/51/570841351.db2.gz TWVFOUWIOUDCFW-GDNBJRDFSA-N 0 0 389.860 4.785 50 30 GJEARN N#Cc1c(NC(=S)NC(=O)c2cccc(Cl)c2Cl)sc2c1CCC2 ZINC000004703959 570854524 /nfs/dbraw/zinc/85/45/24/570854524.db2.gz PMWNDWZJXIHJTN-UHFFFAOYSA-N 0 0 396.324 4.542 50 30 GJEARN CC1=C[C@H](c2ccc(Cl)cc2)N2N=C(NC(=O)C=Cc3ccccc3)NC2=N1 ZINC000004548658 570859806 /nfs/dbraw/zinc/85/98/06/570859806.db2.gz LJUXYCVYMFAEJM-VWGXWWAPSA-N 0 0 391.862 4.501 50 30 GJEARN C[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000015188147 570884683 /nfs/dbraw/zinc/88/46/83/570884683.db2.gz QJPIVVWFQDOUMI-ZMMWMTRVSA-N 0 0 397.435 4.574 50 30 GJEARN Cc1ccc2cccc(OCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2n1 ZINC000012606686 570888581 /nfs/dbraw/zinc/88/85/81/570888581.db2.gz FHSXATCONPMFKC-CYBMUJFWSA-N 0 0 391.496 4.619 50 30 GJEARN CC[C@H](c1ccccn1)N(C)C(=O)c1ccc(-c2cc(C)c(C#N)c(C)n2)cc1 ZINC000584902951 570893174 /nfs/dbraw/zinc/89/31/74/570893174.db2.gz LILOJQMABOVBDD-HSZRJFAPSA-N 0 0 384.483 4.855 50 30 GJEARN N#CC1(c2ccc(-c3cccc(C(=O)NC[C@@H]4CCCCO4)c3)cc2)CCCC1 ZINC000534579035 570902630 /nfs/dbraw/zinc/90/26/30/570902630.db2.gz FSBPXZMSPBCQKW-QHCPKHFHSA-N 0 0 388.511 4.988 50 30 GJEARN Cc1ccccc1NC(=NS(=O)(=O)c1cc(F)ccc1F)c1ccccc1 ZINC000015885124 570907988 /nfs/dbraw/zinc/90/79/88/570907988.db2.gz RYFRIUGWMAOOEI-UHFFFAOYSA-N 0 0 386.423 4.521 50 30 GJEARN O=S(=O)(N=C(Nc1ccc(F)cc1)c1ccccc1Cl)c1cccs1 ZINC000016319465 570922446 /nfs/dbraw/zinc/92/24/46/570922446.db2.gz QQKVCZMZETXVGV-UHFFFAOYSA-N 0 0 394.880 4.788 50 30 GJEARN Cc1ccc(-c2nc(C#N)c(N=NCc3ccccc3Br)o2)cc1 ZINC000016731998 570931828 /nfs/dbraw/zinc/93/18/28/570931828.db2.gz ZQEJWAOTSALUCW-SRZZPIQSSA-N 0 0 381.233 4.730 50 30 GJEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2)cc1F ZINC000006309440 570937706 /nfs/dbraw/zinc/93/77/06/570937706.db2.gz XMXCPBKTCSNUQN-HXUWFJFHSA-N 0 0 391.398 4.506 50 30 GJEARN C=CCOc1ccc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc1OCC ZINC000002092341 570940031 /nfs/dbraw/zinc/94/00/31/570940031.db2.gz GDWCIBDDWAABGM-GZTJUZNOSA-N 0 0 383.831 4.648 50 30 GJEARN S=C1N=NC(c2ccc(Cl)cc2)N1N=Cc1ccccc1Br ZINC000252429409 570955634 /nfs/dbraw/zinc/95/56/34/570955634.db2.gz LKUUTNICTZRJDL-UHFFFAOYSA-N 0 0 393.697 4.532 50 30 GJEARN CSc1nc2ccc3nc(NC(=O)c4ccc(C#N)cc4)sc3c2s1 ZINC000004134755 570961660 /nfs/dbraw/zinc/96/16/60/570961660.db2.gz JOQXHQTUSFKNFH-UHFFFAOYSA-N 0 0 382.495 4.752 50 30 GJEARN CCOc1cc(C#N)c(NC(=O)c2c(C)cc(Cl)nc2Cl)cc1OCC ZINC000004751836 570963895 /nfs/dbraw/zinc/96/38/95/570963895.db2.gz GEPGRSVKUCYKGK-UHFFFAOYSA-N 0 0 394.258 4.618 50 30 GJEARN Cc1cc(/N=C/c2cccc([N+](=O)[O-])c2[O-])ccc1NC(=O)c1ccccc1 ZINC000004756303 570966714 /nfs/dbraw/zinc/96/67/14/570966714.db2.gz MGLPNXQVLOCUOH-LPYMAVHISA-N 0 0 375.384 4.612 50 30 GJEARN CCOc1cc(C(=O)OC)cc(NC=CC(=O)c2ccc(C)c(C)c2)c1OCC ZINC000044844023 570980242 /nfs/dbraw/zinc/98/02/42/570980242.db2.gz PZRIGCXXSAKOPW-ZHACJKMWSA-N 0 0 397.471 4.696 50 30 GJEARN COc1ccc(C(=O)C=CNc2ccc(Br)cc2C)cc1OC ZINC000044843728 570980290 /nfs/dbraw/zinc/98/02/90/570980290.db2.gz OKTJJPOTIVKOFE-CMDGGOBGSA-N 0 0 376.250 4.583 50 30 GJEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCC#Cc1ccccc1 ZINC000045065836 570987093 /nfs/dbraw/zinc/98/70/93/570987093.db2.gz KCJGBLMOPDGRAQ-UHFFFAOYSA-N 0 0 385.250 4.738 50 30 GJEARN CC(C)(O)C#Cc1ccc(-c2c(-c3ccccc3)ncn2C[C@@H]2CCCO2)s1 ZINC000065406068 571000607 /nfs/dbraw/zinc/00/06/07/571000607.db2.gz WLFDWGAFPLVLFP-SFHVURJKSA-N 0 0 392.524 4.580 50 30 GJEARN C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCCC(=O)OC ZINC000065380736 571000635 /nfs/dbraw/zinc/00/06/35/571000635.db2.gz BBLFAPQKKZQGRI-UHFFFAOYSA-N 0 0 376.456 4.735 50 30 GJEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccncc2)c1 ZINC000045939609 571001273 /nfs/dbraw/zinc/00/12/73/571001273.db2.gz RWSNDBJFGSYFGD-UHFFFAOYSA-N 0 0 386.499 4.713 50 30 GJEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1ccccc1 ZINC000252598908 571004616 /nfs/dbraw/zinc/00/46/16/571004616.db2.gz DEJXYMRMJRHVIF-AZTPYQPHSA-N 0 0 397.525 4.689 50 30 GJEARN ON=Cc1cc(Br)cc(Br)c1OCc1ccccc1 ZINC000252605166 571006743 /nfs/dbraw/zinc/00/67/43/571006743.db2.gz GGVNHOQVKLJMLN-UHFFFAOYSA-N 0 0 385.055 4.599 50 30 GJEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccccc1F ZINC000007656990 571012615 /nfs/dbraw/zinc/01/26/15/571012615.db2.gz HQCRMJPIKBJWSQ-UHFFFAOYSA-N 0 0 391.423 4.888 50 30 GJEARN CN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ccc(Cl)cc1 ZINC000252619655 571024587 /nfs/dbraw/zinc/02/45/87/571024587.db2.gz LSBGHCSSHKLWGM-LPITYLLISA-N 0 0 387.917 4.944 50 30 GJEARN COc1cccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)c1OC ZINC000252622418 571034037 /nfs/dbraw/zinc/03/40/37/571034037.db2.gz NUWBPGZGELCIHP-NVGQKUQCSA-N 0 0 382.485 4.554 50 30 GJEARN C[C@@H]1c2cccn2CCN1CC(=O)Nc1nc(-c2c[nH]c3ccccc32)cs1 ZINC000012781242 571034740 /nfs/dbraw/zinc/03/47/40/571034740.db2.gz DAIIPQNWSQMSHF-CQSZACIVSA-N 0 0 391.500 4.758 50 30 GJEARN Cc1c(N=C/C=C(/Br)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000252624795 571038700 /nfs/dbraw/zinc/03/87/00/571038700.db2.gz PVIQNZMBWPSLLK-QKLAGQTNSA-N 0 0 396.288 4.623 50 30 GJEARN NC(=O)c1ccc(NC(=O)C=Cc2c(F)cccc2F)c(OCC(F)F)c1 ZINC000328594168 231046158 /nfs/dbraw/zinc/04/61/58/231046158.db2.gz VYDKNLCRSKYABH-FNORWQNLSA-N 0 0 382.313 4.793 50 30 GJEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl ZINC000002055086 212263712 /nfs/dbraw/zinc/26/37/12/212263712.db2.gz JFQPGVCWXIAOJM-KRWDZBQOSA-N 0 0 392.282 4.691 50 30 GJEARN COC(=O)/C=C1\S/C(=N\c2ccc(C)c(C)c2)N(c2ccc(C)c(C)c2)C1=O ZINC000001040692 212208643 /nfs/dbraw/zinc/20/86/43/212208643.db2.gz CEEXSXGQANKVCP-WXUMLGSOSA-N 0 0 394.496 4.745 50 30 GJEARN COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cn1nnc2ccccc21 ZINC000000985695 212201680 /nfs/dbraw/zinc/20/16/80/212201680.db2.gz ORKDDNHAHLVDKG-XMHGGMMESA-N 0 0 395.462 4.701 50 30 GJEARN N#Cc1cc(Oc2cccc(-c3cnc4ccccc4n3)c2)c([N+](=O)[O-])cc1C#N ZINC000000860048 212190146 /nfs/dbraw/zinc/19/01/46/212190146.db2.gz WYGFINUNWFLJKL-UHFFFAOYSA-N 0 0 393.362 4.741 50 30 GJEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000848126 212187874 /nfs/dbraw/zinc/18/78/74/212187874.db2.gz JKFMTMASPGVSSX-JOCHJYFZSA-N 0 0 395.499 4.539 50 30 GJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(C)ccc1C ZINC000000815899 212185311 /nfs/dbraw/zinc/18/53/11/212185311.db2.gz IVAFCTRTNBKATM-LVWPNOBMSA-N 0 0 390.483 4.534 50 30 GJEARN COc1ccc([C@H]2c3cc4c(cc3OC3=C2C(=O)CC(C)(C)C3)OCO4)cc1 ZINC000000636353 212166965 /nfs/dbraw/zinc/16/69/65/212166965.db2.gz XQKQCHPFTWCONS-NRFANRHFSA-N 0 0 378.424 4.591 50 30 GJEARN CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000006262804 212147673 /nfs/dbraw/zinc/14/76/73/212147673.db2.gz MNXKUITWUKVOHE-MFOYZWKCSA-N 0 0 387.229 4.627 50 30 GJEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(OC)cc4)ccc3C2=O)cc1 ZINC000005959417 212147311 /nfs/dbraw/zinc/14/73/11/212147311.db2.gz NGLMLVSNTXSPES-QRVIBDJDSA-N 0 0 388.419 4.899 50 30 biogenic GJEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N([C@@H](C)CC)C2=O)cc1Cl ZINC000002089506 212102059 /nfs/dbraw/zinc/10/20/59/212102059.db2.gz RWWDIJCAPAIMCM-ADVUTCEVSA-N 0 0 384.284 4.840 50 30 GJEARN C(#Cc1ccccc1)CSc1nnc(SCC#Cc2ccccc2)s1 ZINC000001832705 212102075 /nfs/dbraw/zinc/10/20/75/212102075.db2.gz KLLSZUUIOKGMOR-UHFFFAOYSA-N 0 0 378.547 4.826 50 30 GJEARN C=CCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 ZINC000004898803 212079099 /nfs/dbraw/zinc/07/90/99/212079099.db2.gz KBJAYNRZNZDJQC-UHFFFAOYSA-N 0 0 392.484 4.949 50 30 GJEARN C=CCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1-c1occc1C ZINC000006509568 206230395 /nfs/dbraw/zinc/23/03/95/206230395.db2.gz HDDCOVRAHOBOPQ-UHFFFAOYSA-N 0 0 397.435 4.514 50 30 GJEARN C=CCn1c(=O)cc(C(F)(F)F)nc1SCc1c(F)cccc1Cl ZINC000001403056 206248598 /nfs/dbraw/zinc/24/85/98/206248598.db2.gz FGBZNYKMYNDVQU-UHFFFAOYSA-N 0 0 378.778 4.533 50 30 GJEARN C#CCSc1nc2c(c(=O)n1CC=C)C1(CCCCC1)Cc1ccccc1-2 ZINC000002081366 206248728 /nfs/dbraw/zinc/24/87/28/206248728.db2.gz FGFGAGCDQPJWPE-UHFFFAOYSA-N 0 0 376.525 4.580 50 30 GJEARN O=C1c2ccc(OCc3ccccc3F)cc2O/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000005196603 206293321 /nfs/dbraw/zinc/29/33/21/206293321.db2.gz SSPWKSGJGXEWEB-NHDPSOOVSA-N 0 0 391.354 4.929 50 30 GJEARN CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1 ZINC000000636696 206310449 /nfs/dbraw/zinc/31/04/49/206310449.db2.gz RRFYTNJZAKXYFA-UHFFFAOYSA-N 0 0 399.446 4.733 50 30 GJEARN COc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OC(F)F ZINC000000652581 206312864 /nfs/dbraw/zinc/31/28/64/206312864.db2.gz RTBGHQFDAWWZGP-JTQLQIEISA-N 0 0 392.427 4.607 50 30 GJEARN COc1cc(/C=N/c2ccc(Br)c(Cl)c2)c([N+](=O)[O-])cc1OC ZINC000000670290 206313992 /nfs/dbraw/zinc/31/39/92/206313992.db2.gz FNHHTEBWUWSCLC-QGMBQPNBSA-N 0 0 399.628 4.779 50 30 GJEARN CCC[C@H]1CCc2c(C#N)c(NC(=O)c3cccc([N+](=O)[O-])c3C)sc2C1 ZINC000000673353 206315669 /nfs/dbraw/zinc/31/56/69/206315669.db2.gz HXBOCDMMEZISPM-ZDUSSCGKSA-N 0 0 383.473 4.994 50 30 GJEARN Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c(C)c1C ZINC000000705908 206317656 /nfs/dbraw/zinc/31/76/56/206317656.db2.gz DKJNGTOPGSMJGL-UHFFFAOYSA-N 0 0 379.407 4.628 50 30 GJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000757934 206320714 /nfs/dbraw/zinc/32/07/14/206320714.db2.gz HQBFDRDCJQWUDB-OAQYLSRUSA-N 0 0 379.500 4.776 50 30 GJEARN COc1ccc(-c2c(C#N)c(SC)nc(C)c2C(=O)Nc2ccccc2)cc1 ZINC000000874818 206330517 /nfs/dbraw/zinc/33/05/17/206330517.db2.gz GYJNLDJKWNYQHT-UHFFFAOYSA-N 0 0 389.480 4.912 50 30 GJEARN COc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC ZINC000000995708 206340229 /nfs/dbraw/zinc/34/02/29/206340229.db2.gz JLBIHUBIKAOCFA-PKNBQFBNSA-N 0 0 382.485 4.558 50 30 GJEARN CCOc1ccc2ccccc2c1C(=O)Nc1sc(C(=O)OC)c(C)c1C#N ZINC000001000839 206340932 /nfs/dbraw/zinc/34/09/32/206340932.db2.gz UAILWVNKIFJYNW-UHFFFAOYSA-N 0 0 394.452 4.519 50 30 GJEARN Cc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2 ZINC000001187278 206365845 /nfs/dbraw/zinc/36/58/45/206365845.db2.gz NVRAMJGHYDDDBE-JOCHJYFZSA-N 0 0 379.500 4.839 50 30 GJEARN CCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC ZINC000001748198 206391231 /nfs/dbraw/zinc/39/12/31/206391231.db2.gz GYSYBCBZQKUDON-PKNBQFBNSA-N 0 0 396.512 4.948 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC ZINC000002055146 206397629 /nfs/dbraw/zinc/39/76/29/206397629.db2.gz NRXOHFUGFJDXIW-OAQYLSRUSA-N 0 0 397.515 4.643 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000003098404 206457487 /nfs/dbraw/zinc/45/74/87/206457487.db2.gz HIAKRQQEELZGMZ-OAQYLSRUSA-N 0 0 397.515 4.643 50 30 GJEARN Cc1ccc(C(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1 ZINC000003170438 206459964 /nfs/dbraw/zinc/45/99/64/206459964.db2.gz VVHFQXKLGGTDAT-UHFFFAOYSA-N 0 0 383.425 4.817 50 30 GJEARN COc1ccc([C@H]2[C@H]3CCc4ccc(OC)cc4C3=NN2/C(C)=C/C(C)=O)cc1 ZINC000004472592 206522010 /nfs/dbraw/zinc/52/20/10/206522010.db2.gz NNXKGGWWJYERMP-MGGUNBIHSA-N 0 0 390.483 4.520 50 30 GJEARN COc1cc(C#N)cc(Cl)c1OCC(=O)N[C@H](C)c1ccc2ccccc2c1 ZINC000006126919 206640085 /nfs/dbraw/zinc/64/00/85/206640085.db2.gz NKGKABVFZOQMJR-CQSZACIVSA-N 0 0 394.858 4.630 50 30 GJEARN O=C1C[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000006819490 206683647 /nfs/dbraw/zinc/68/36/47/206683647.db2.gz ATHZXWFSPZNSGM-CJNGLKHVSA-N 0 0 386.278 4.998 50 30 GJEARN COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nc(C)cc(C)c1C#N ZINC000012659674 206924201 /nfs/dbraw/zinc/92/42/01/206924201.db2.gz PSVUHKQLDXKTIT-UHFFFAOYSA-N 0 0 383.517 4.607 50 30 GJEARN CNC(=S)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Br)cc1 ZINC000013468822 206977017 /nfs/dbraw/zinc/97/70/17/206977017.db2.gz QFBBKUKXNCERIF-KRWDZBQOSA-N 0 0 388.334 4.824 50 30 GJEARN N#Cc1c(COC(=O)c2ncc(Cl)c(Cl)c2Cl)cn2ccccc12 ZINC000014850221 207031793 /nfs/dbraw/zinc/03/17/93/207031793.db2.gz VVCSIOOXRLMTIK-UHFFFAOYSA-N 0 0 380.618 4.523 50 30 GJEARN N#Cc1ccccc1S(=O)(=O)N(Cc1ccccc1Cl)c1ccccc1 ZINC000015395587 207052218 /nfs/dbraw/zinc/05/22/18/207052218.db2.gz GOBNNDOXOCJTCL-UHFFFAOYSA-N 0 0 382.872 4.607 50 30 GJEARN CC[S@](=O)c1ccccc1C(=O)OCc1ccc(-c2ccccc2C#N)cc1 ZINC000022416494 207254014 /nfs/dbraw/zinc/25/40/14/207254014.db2.gz UMFFFPQEYXCVCD-MUUNZHRXSA-N 0 0 389.476 4.710 50 30 GJEARN Cc1cccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984100 207426513 /nfs/dbraw/zinc/42/65/13/207426513.db2.gz YTVGAFMDHVXWCX-UHFFFAOYSA-N 0 0 375.449 4.645 50 30 GJEARN N#Cc1ccc(-c2cccc(CNC(=O)C[C@H]3OCCc4ccsc43)c2)s1 ZINC000095399662 208178863 /nfs/dbraw/zinc/17/88/63/208178863.db2.gz YYCPXDUUGXYNCN-GOSISDBHSA-N 0 0 394.521 4.669 50 30 GJEARN N#Cc1ccc(/C=C(/Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1 ZINC000096993425 208334581 /nfs/dbraw/zinc/33/45/81/208334581.db2.gz SAFCPHLMKPVRFY-OQLLNIDSSA-N 0 0 384.823 4.538 50 30 GJEARN N#Cc1ccc(COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000003260427 208511171 /nfs/dbraw/zinc/51/11/71/208511171.db2.gz BPKHGDAVPBWXIZ-UHFFFAOYSA-N 0 0 379.419 4.768 50 30 GJEARN C=CCN1c2cc(NC(=O)c3ccccc3Cl)ccc2OCC(C)(C)C1=O ZINC000008959589 208701541 /nfs/dbraw/zinc/70/15/41/208701541.db2.gz GKDALSQBUGWEGE-UHFFFAOYSA-N 0 0 384.863 4.530 50 30 GJEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2cc(C)ccc2C)c1C#N ZINC000008076593 208693911 /nfs/dbraw/zinc/69/39/11/208693911.db2.gz DQWRFELBLPUGAU-UHFFFAOYSA-N 0 0 393.512 4.966 50 30 GJEARN CCCCCCCNC(=O)c1c(N)n(CCC(C)C)c2nc3ccccc3nc12 ZINC000002409120 220531681 /nfs/dbraw/zinc/53/16/81/220531681.db2.gz XHEQKZXDLZKVLK-UHFFFAOYSA-N 0 0 395.551 4.913 50 30 GJEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(-c4ccccc4)c(C)nn32)cc1 ZINC000013121907 533139725 /nfs/dbraw/zinc/13/97/25/533139725.db2.gz VGIJBSDBXIZIEJ-HSZRJFAPSA-N 0 0 385.467 4.889 50 30 GJEARN CCCCCCCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003109393 220605362 /nfs/dbraw/zinc/60/53/62/220605362.db2.gz NYHFDBSPAZHDBU-UHFFFAOYSA-N 0 0 384.432 4.974 50 30 GJEARN COc1ccc(C(=O)C=CNc2ccc(Br)cc2Cl)cc1OC ZINC000004178716 220689782 /nfs/dbraw/zinc/68/97/82/220689782.db2.gz WXMXMAXLSGPXST-BQYQJAHWSA-N 0 0 396.668 4.928 50 30 GJEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000005137500 220834300 /nfs/dbraw/zinc/83/43/00/220834300.db2.gz BJPRJOUOTIAMCN-NRFANRHFSA-N 0 0 378.472 4.926 50 30 GJEARN N#Cc1ccccc1OCC(=O)Nc1nc(-c2ccco2)c(-c2ccco2)s1 ZINC000007670850 221005881 /nfs/dbraw/zinc/00/58/81/221005881.db2.gz JAJGOLAUOIUTQS-UHFFFAOYSA-N 0 0 391.408 4.552 50 30 GJEARN CCc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2ccc(C#N)cc2)cc1 ZINC000007719245 221008248 /nfs/dbraw/zinc/00/82/48/221008248.db2.gz YQYZAFWKXIUGHP-BUHFOSPRSA-N 0 0 381.479 4.758 50 30 GJEARN N#Cc1cccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c1 ZINC000008076273 221026125 /nfs/dbraw/zinc/02/61/25/221026125.db2.gz JOMRZSYBVGBCFW-UHFFFAOYSA-N 0 0 384.464 4.784 50 30 GJEARN CC(C)c1ccc(-c2nnc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)s2)cc1 ZINC000007988535 221021157 /nfs/dbraw/zinc/02/11/57/221021157.db2.gz ZLEUWRVMYAURDD-CQSZACIVSA-N 0 0 392.484 4.606 50 30 GJEARN N#Cc1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1 ZINC000008748449 221055813 /nfs/dbraw/zinc/05/58/13/221055813.db2.gz STVQNWULOXERAV-UHFFFAOYSA-N 0 0 390.752 4.668 50 30 GJEARN CCOc1cc(C#N)cc(Br)c1OCc1nc2ccccc2s1 ZINC000008986917 221066757 /nfs/dbraw/zinc/06/67/57/221066757.db2.gz RORSGAPYVRLNDZ-UHFFFAOYSA-N 0 0 389.274 4.908 50 30 GJEARN COc1ccc(Nc2nnc(SCc3cn4ccccc4c3C#N)s2)cc1 ZINC000010083972 221097039 /nfs/dbraw/zinc/09/70/39/221097039.db2.gz UWEMBAQFKCMBTL-UHFFFAOYSA-N 0 0 393.497 4.707 50 30 GJEARN C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)C1 ZINC000012418848 221190895 /nfs/dbraw/zinc/19/08/95/221190895.db2.gz SABUFLNQWUCUQM-HZPDHXFCSA-N 0 0 377.444 4.868 50 30 GJEARN N#Cc1cc(NCC(=O)N[C@H](c2cccs2)c2ccccc2)ccc1Cl ZINC000012770025 221229421 /nfs/dbraw/zinc/22/94/21/221229421.db2.gz KMVRVBUGQSXHEK-FQEVSTJZSA-N 0 0 381.888 4.591 50 30 GJEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H](C)c1ccccc1Br ZINC000012907337 221243988 /nfs/dbraw/zinc/24/39/88/221243988.db2.gz SJHKFCGHHFHYNC-GFCCVEGCSA-N 0 0 398.260 4.504 50 30 GJEARN C[C@@H]1C[C@H](C)CN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)C1 ZINC000016383519 221362296 /nfs/dbraw/zinc/36/22/96/221362296.db2.gz DCDJALLPZSXOCH-TXEJJXNPSA-N 0 0 380.275 4.914 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1Cl)c1ccccc1 ZINC000018182342 221388221 /nfs/dbraw/zinc/38/82/21/221388221.db2.gz CSVJILYPMRSPPQ-LJQANCHMSA-N 0 0 390.826 4.518 50 30 GJEARN N#Cc1ccccc1OCC(=O)N[C@H](c1cc2ccccc2o1)c1ccccc1 ZINC000039535630 221891592 /nfs/dbraw/zinc/89/15/92/221891592.db2.gz UJWBVBAHOUBAMW-DEOSSOPVSA-N 0 0 382.419 4.589 50 30 GJEARN Cc1nc(SCC(=O)N2CCCCC[C@H]2c2ccncc2)c(C#N)c(C)c1C ZINC000071798115 222197347 /nfs/dbraw/zinc/19/73/47/222197347.db2.gz IEAWDOSPNHEBTH-FQEVSTJZSA-N 0 0 394.544 4.510 50 30 GJEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3ccsc3)c2)c1 ZINC000013001035 534253749 /nfs/dbraw/zinc/25/37/49/534253749.db2.gz KQBICZXWXZIVCM-UHFFFAOYSA-N 0 0 389.476 4.506 50 30 GJEARN C#CCN1C(=O)S/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)C1=O ZINC000015012781 518266802 /nfs/dbraw/zinc/26/68/02/518266802.db2.gz UJOUZKFLNHCFCG-BKUYFWCQSA-N 0 0 386.476 4.668 50 30 GJEARN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(C)cc1)c1ccccc1 ZINC000055190358 518458555 /nfs/dbraw/zinc/45/85/55/518458555.db2.gz PVTQCPABXCSJTP-NXQYYGPPSA-N 0 0 383.495 4.762 50 30 GJEARN C=C1C[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)[C@]1(OC(C)=O)C(C)=O ZINC000253996154 518665699 /nfs/dbraw/zinc/66/56/99/518665699.db2.gz UDKABVSQKJNZBH-QMLGWSSCSA-N 0 0 396.527 4.741 50 30 GJEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1ccc(C)cc1 ZINC000006743942 518797719 /nfs/dbraw/zinc/79/77/19/518797719.db2.gz HAKSHWVDNZICKN-UHFFFAOYSA-N 0 0 382.851 4.919 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])c(C)c3)o2)SC1=S ZINC000016283194 518826263 /nfs/dbraw/zinc/82/62/63/518826263.db2.gz BUPBTDVTZWKHGV-YBEGLDIGSA-N 0 0 386.454 4.550 50 30 GJEARN C=CCN1C(=O)S/C(=C\c2cccn2-c2cccc(C(F)(F)F)c2)C1=O ZINC000033286812 518842835 /nfs/dbraw/zinc/84/28/35/518842835.db2.gz VCXMCICUKAZVKJ-PTNGSMBKSA-N 0 0 378.375 4.718 50 30 GJEARN C=CCNC(=O)c1csc(-c2cccc(OCc3ccc(Cl)cc3)c2)n1 ZINC000034712964 518946805 /nfs/dbraw/zinc/94/68/05/518946805.db2.gz ZEMNIKNKSXMSQK-UHFFFAOYSA-N 0 0 384.888 4.958 50 30 GJEARN C=CCNc1oc(-c2cccc3c2oc(-c2ccccc2)c(C)c3=O)nc1C#N ZINC000036358728 518967413 /nfs/dbraw/zinc/96/74/13/518967413.db2.gz PZPFOYJDVXLFHB-UHFFFAOYSA-N 0 0 383.407 4.893 50 30 GJEARN C=CCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1 ZINC000004000128 519014066 /nfs/dbraw/zinc/01/40/66/519014066.db2.gz OVGCAVFMLJGGTQ-OSVJCPFSSA-N 0 0 388.511 4.587 50 30 biogenic GJEARN C=CCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1 ZINC000013769993 519017113 /nfs/dbraw/zinc/01/71/13/519017113.db2.gz SGSUXFZKZMDBLD-CYVLTUHYSA-N 0 0 381.522 4.695 50 30 GJEARN C=CCOc1cccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)c1 ZINC000002126796 519051880 /nfs/dbraw/zinc/05/18/80/519051880.db2.gz OQMWOSDRKYQRQV-CVJKAFSHSA-N 0 0 388.511 4.587 50 30 biogenic GJEARN C=CCSc1nnc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1C ZINC000004725595 519082726 /nfs/dbraw/zinc/08/27/26/519082726.db2.gz SRNPUQDQAIGBFQ-UHFFFAOYSA-N 0 0 384.892 4.666 50 30 GJEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@H](O)CCC)c(OC)c1 ZINC000035476112 519139023 /nfs/dbraw/zinc/13/90/23/519139023.db2.gz HHTUOHKTOQMBTI-HXUWFJFHSA-N 0 0 380.488 4.686 50 30 GJEARN C=CCc1ccccc1OCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)o1 ZINC000028234848 519147255 /nfs/dbraw/zinc/14/72/55/519147255.db2.gz ZJEZQLDEHALXGQ-UHFFFAOYSA-N 0 0 391.423 4.611 50 30 GJEARN C=CCn1c(=O)c2ccccc2nc1SCc1nc2ccccc2n1C(F)F ZINC000014902455 519161463 /nfs/dbraw/zinc/16/14/63/519161463.db2.gz ZORTZTIRZMZCJX-UHFFFAOYSA-N 0 0 398.438 4.620 50 30 GJEARN C=CCn1c(C(=O)N(C)Cc2ccccc2)cc2sc(Br)cc21 ZINC000037542556 519165332 /nfs/dbraw/zinc/16/53/32/519165332.db2.gz KQMKYZXNDSJRRS-UHFFFAOYSA-N 0 0 389.318 4.924 50 30 GJEARN C=CCn1c(N)c(C(=O)OCCCCCCCC)c2nc3ccccc3nc21 ZINC000097998512 519194130 /nfs/dbraw/zinc/19/41/30/519194130.db2.gz OSIWFMVIBAZKKW-UHFFFAOYSA-N 0 0 380.492 4.870 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(Cl)cc1 ZINC000005130496 519215599 /nfs/dbraw/zinc/21/55/99/519215599.db2.gz SHZADSQBGXPJGN-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN C=CCn1c2ccccc2nc1SCC(=O)N[C@@H](C)c1cccc(Cl)c1 ZINC000005619161 519267371 /nfs/dbraw/zinc/26/73/71/519267371.db2.gz OCMFLNZBOJZKBM-AWEZNQCLSA-N 0 0 385.920 4.845 50 30 GJEARN C=CCn1cc(OC(=O)CCC)c2c3nc4ccccc4n3c(CCC)nc21 ZINC000013237964 519282098 /nfs/dbraw/zinc/28/20/98/519282098.db2.gz WJZWMUPILIKJDO-UHFFFAOYSA-N 0 0 376.460 4.681 50 30 GJEARN CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Br)cc1 ZINC000018062048 519366901 /nfs/dbraw/zinc/36/69/01/519366901.db2.gz LEMRADVSVTUPBW-SFHVURJKSA-N 0 0 394.268 4.607 50 30 GJEARN CC(C)Cc1ccc([C@@H](C)C(=O)ONC(=N)c2ccc(C(F)(F)F)cc2)cc1 ZINC000004390542 519445134 /nfs/dbraw/zinc/44/51/34/519445134.db2.gz FQUOYALTELKOMV-CQSZACIVSA-N 0 0 392.421 4.871 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000017945711 519640890 /nfs/dbraw/zinc/64/08/90/519640890.db2.gz QTMXCZCRGVTYQT-CMJOXMDJSA-N 0 0 388.423 4.793 50 30 GJEARN CCCC(NCCc1c(C)[nH]c2ccc(OC)cc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100140034 519885238 /nfs/dbraw/zinc/88/52/38/519885238.db2.gz YVOSQVADCVLWCK-UHFFFAOYSA-N 0 0 396.531 4.629 50 30 GJEARN CCCCC(=O)O/N=C1/c2cc(C)ccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000003064310 519916844 /nfs/dbraw/zinc/91/68/44/519916844.db2.gz MKFJXBZCEIWFNC-ATJXCDBQSA-N 0 0 384.863 4.633 50 30 GJEARN CCCCCCCCCCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC ZINC000097983784 519979737 /nfs/dbraw/zinc/97/97/37/519979737.db2.gz VMUYSQCXHDSVPO-UHFFFAOYSA-N 0 0 377.481 4.729 50 30 GJEARN CCCCCCCNC(=O)[C@@H]1CCCN(c2ccc(-c3ccc(C)cc3)nn2)C1 ZINC000102255047 520053271 /nfs/dbraw/zinc/05/32/71/520053271.db2.gz QCLOUZMFGZATII-OAQYLSRUSA-N 0 0 394.563 4.755 50 30 GJEARN CCCCCCCNC(=O)c1cccc(-c2cnc(N3CCCCC3)nc2)c1 ZINC000102843204 520055737 /nfs/dbraw/zinc/05/57/37/520055737.db2.gz GNNZHBIVWVPOLK-UHFFFAOYSA-N 0 0 380.536 4.834 50 30 GJEARN CCCCCOc1ccc(C=NN2C(=S)N=NC2c2ccc(F)cc2)cc1 ZINC000005866130 520249555 /nfs/dbraw/zinc/24/95/55/520249555.db2.gz MFYCMGVDBWZSOK-HYARGMPZSA-N 0 0 384.480 4.824 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000019314902 520496344 /nfs/dbraw/zinc/49/63/44/520496344.db2.gz IYCJXSKYYFLVJV-QGZVFWFLSA-N 0 0 380.271 4.524 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 ZINC000019972787 520497843 /nfs/dbraw/zinc/49/78/43/520497843.db2.gz VXYBIPPBUMGPBO-QKKBWIMNSA-N 0 0 397.496 4.574 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccs1 ZINC000020069018 520498354 /nfs/dbraw/zinc/49/83/54/520498354.db2.gz FXDQHRSFDNDGEB-AOMKIAJQSA-N 0 0 393.508 4.673 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102488975 520556328 /nfs/dbraw/zinc/55/63/28/520556328.db2.gz SXCKMXHQHGRCOG-WOOAAIBNSA-N 0 0 399.874 4.570 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102573709 520556417 /nfs/dbraw/zinc/55/64/17/520556417.db2.gz ARSVNSFGDMALSN-LFVOPCPISA-N 0 0 383.875 4.870 50 30 GJEARN CCOc1c(Br)cc(/C=C\C(=O)c2ccc(F)cc2)cc1OC ZINC000096766554 520590995 /nfs/dbraw/zinc/59/09/95/520590995.db2.gz SSBUWUSXXWHNGH-WTKPLQERSA-N 0 0 379.225 4.892 50 30 GJEARN CCOc1cc(/C=C/C(=O)c2ccc(OC)c(Br)c2)ccc1OC ZINC000007717731 520618265 /nfs/dbraw/zinc/61/82/65/520618265.db2.gz BCLRDNNQJRLMQX-VMPITWQZSA-N 0 0 391.261 4.761 50 30 GJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 ZINC000019536739 520825875 /nfs/dbraw/zinc/82/58/75/520825875.db2.gz XPVPHQJRVKNJQO-JOCHJYFZSA-N 0 0 391.442 4.537 50 30 GJEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000017145661 520880839 /nfs/dbraw/zinc/88/08/39/520880839.db2.gz YJFBAXUKMJINBK-JOCHJYFZSA-N 0 0 399.446 4.868 50 30 GJEARN CCOC(=O)c1cc(-c2ccc(Cl)cc2)oc1/C=N/OC(=O)c1ccco1 ZINC000001047077 521422365 /nfs/dbraw/zinc/42/23/65/521422365.db2.gz QFDDPCMFVMDEIU-SRZZPIQSSA-N 0 0 387.775 4.561 50 30 GJEARN COc1cc(/C=C(\C(=O)c2cccs2)c2nc3ccccc3[nH]2)ccc1O ZINC000051091997 521921368 /nfs/dbraw/zinc/92/13/68/521921368.db2.gz WLDRXJHNTMBULD-SDNWHVSQSA-N 0 0 376.437 4.762 50 30 GJEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1cccc(C)c1 ZINC000020034860 521948920 /nfs/dbraw/zinc/94/89/20/521948920.db2.gz FXFQLTQSEZRDKA-KGENOOAVSA-N 0 0 399.446 4.927 50 30 GJEARN COc1cc(CN=Nc2ncnc3scc(-c4ccccc4)c32)ccc1O ZINC000005555708 521996671 /nfs/dbraw/zinc/99/66/71/521996671.db2.gz XYWVSFDRCAXLBU-AUEPDCJTSA-N 0 0 376.441 4.519 50 30 GJEARN C[N@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1F)O2 ZINC000020646838 523341723 /nfs/dbraw/zinc/34/17/23/523341723.db2.gz VZQLMGIVGXDZRR-XKZIYDEJSA-N 0 0 389.426 4.780 50 30 GJEARN COc1ccc(/C=C(\C(=O)c2cccnc2)c2nc3ccccc3o2)cc1OC ZINC000026770713 523380842 /nfs/dbraw/zinc/38/08/42/523380842.db2.gz MGKPFYNUZCNQPT-SFQUDFHCSA-N 0 0 386.407 4.664 50 30 GJEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc1 ZINC000217852520 523422407 /nfs/dbraw/zinc/42/24/07/523422407.db2.gz IXYVDKZONVTMLT-VUQQOUJSSA-N 0 0 378.424 4.750 50 30 biogenic GJEARN CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1 ZINC000245238955 523492352 /nfs/dbraw/zinc/49/23/52/523492352.db2.gz CWICEVOQFOQFIA-WRXKTGCSSA-N 0 0 396.575 4.869 50 30 GJEARN COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1OC ZINC000004293268 523538355 /nfs/dbraw/zinc/53/83/55/523538355.db2.gz NFHCIZUAAYUBCX-CSKARUKUSA-N 0 0 379.368 4.768 50 30 GJEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(Cl)c1 ZINC000012385060 523665661 /nfs/dbraw/zinc/66/56/61/523665661.db2.gz ABOQERGRBXORKG-OPURJYLOSA-N 0 0 396.874 4.571 50 30 GJEARN COc1ccc(C2=NN([C@H](C#N)c3ccccc3O)[C@H](c3ccccc3)C2)cc1 ZINC000229989368 523878428 /nfs/dbraw/zinc/87/84/28/523878428.db2.gz BCIUBXDTQNXTMB-XZOQPEGZSA-N 0 0 383.451 4.817 50 30 GJEARN COc1ccc(CC2CCC(=NOC(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000001042076 523914673 /nfs/dbraw/zinc/91/46/73/523914673.db2.gz JTIXCWMHGHKUCL-UHFFFAOYSA-N 0 0 382.416 4.549 50 30 GJEARN COc1ccc(COc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)cc1 ZINC000005959426 524118666 /nfs/dbraw/zinc/11/86/66/524118666.db2.gz XZBYDGAVSZQZPF-QRVIBDJDSA-N 0 0 388.419 4.899 50 30 biogenic GJEARN Cc1cccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)c1 ZINC000004048011 524492074 /nfs/dbraw/zinc/49/20/74/524492074.db2.gz ISVYNHMMZNORLU-WYMPLXKRSA-N 0 0 385.427 4.747 50 30 GJEARN Cc1cc(C2=NN(C)/C(=N/Cc3ccccc3)SC2)c(C)n1Cc1ccco1 ZINC000005825263 524603964 /nfs/dbraw/zinc/60/39/64/524603964.db2.gz HJHJXIYTJTUCSY-FCQUAONHSA-N 0 0 392.528 4.685 50 30 GJEARN Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c1 ZINC000004231436 524666426 /nfs/dbraw/zinc/66/64/26/524666426.db2.gz BIPDSTQIZJAIDY-FYJGNVAPSA-N 0 0 395.509 4.596 50 30 GJEARN C[C@H](NC(=O)CSc1nc2ccccc2n1CCC#N)c1cccc(Cl)c1 ZINC000032957491 524977842 /nfs/dbraw/zinc/97/78/42/524977842.db2.gz IIZPLXREXXKZTE-AWEZNQCLSA-N 0 0 398.919 4.573 50 30 GJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3C(C)C)cc1OC ZINC000033324912 525401732 /nfs/dbraw/zinc/40/17/32/525401732.db2.gz DYMKBBCHRLFXQK-AUUYWEPGSA-N 0 0 382.460 4.566 50 30 GJEARN COc1ccc([C@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C/C(C)=O)cc1 ZINC000100312924 525436511 /nfs/dbraw/zinc/43/65/11/525436511.db2.gz KAODRWOOBOLOMB-XYSNRDCJSA-N 0 0 390.483 4.520 50 30 GJEARN Cc1cccn2cc(COc3ccc(C(=O)Nc4ccc(CC#N)cc4)cc3)nc12 ZINC000012553784 525472664 /nfs/dbraw/zinc/47/26/64/525472664.db2.gz ATFRSHSQICTBQB-UHFFFAOYSA-N 0 0 396.450 4.540 50 30 GJEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccsc3)cc2)cc1 ZINC000006024021 525598857 /nfs/dbraw/zinc/59/88/57/525598857.db2.gz VJMUZXLCJVUHOQ-NYYWCZLTSA-N 0 0 383.494 4.753 50 30 GJEARN Cc1c(Cl)cccc1N=C1NC(=O)C(=C2c3ccccc3N(C)C2=O)S1 ZINC000017154731 525751065 /nfs/dbraw/zinc/75/10/65/525751065.db2.gz YXZPZHCYOXRXFM-NXVVXOECSA-N 0 0 383.860 4.727 50 30 GJEARN COc1cccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c1 ZINC000012662288 525767466 /nfs/dbraw/zinc/76/74/66/525767466.db2.gz VWUNKVZUKMJWPJ-BESOIZRISA-N 0 0 398.414 4.930 50 30 biogenic GJEARN Cc1c(O)ccc(CN=Nc2nc(-c3ccccc3F)nc3ccccc32)c1O ZINC000005033886 525879690 /nfs/dbraw/zinc/87/96/90/525879690.db2.gz UCLNYNQTRZUMDC-WYMPLXKRSA-N 0 0 388.402 4.602 50 30 GJEARN Cc1ccc2nc(N=NC=C3C[C@@H]4C=CC=C[C@H]4N3)nc(-c3ccccc3)c2c1 ZINC000102595479 526251015 /nfs/dbraw/zinc/25/10/15/526251015.db2.gz ZQRJEROSEGFKLN-MKQXIXSSSA-N 0 0 379.467 4.601 50 30 GJEARN Cc1ccc2[nH]c(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nc2c1 ZINC000025330195 526255036 /nfs/dbraw/zinc/25/50/36/526255036.db2.gz FVJDCSRVHXDYIO-NDENLUEZSA-N 0 0 377.513 4.844 50 30 GJEARN Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C1/Cc2c(cccc2O)C1=O ZINC000071816867 526296352 /nfs/dbraw/zinc/29/63/52/526296352.db2.gz NSBDBFIDASSOOL-YBEGLDIGSA-N 0 0 378.859 4.730 50 30 GJEARN Oc1ccc(CN=Nc2nc(-c3ccccc3Cl)nc3ccccc32)c(O)c1 ZINC000004828715 526340193 /nfs/dbraw/zinc/34/01/93/526340193.db2.gz LXLJEJZHQAYOKY-FSJBWODESA-N 0 0 390.830 4.807 50 30 GJEARN N#CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 ZINC000009357108 526464127 /nfs/dbraw/zinc/46/41/27/526464127.db2.gz QFKCFOKQCREBCJ-UHFFFAOYSA-N 0 0 387.917 4.595 50 30 GJEARN Cc1noc2c1[C@@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000033321055 526675742 /nfs/dbraw/zinc/67/57/42/526675742.db2.gz INKSDMUMZGWOMG-MRXNPFEDSA-N 0 0 387.277 4.946 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000102885990 526955247 /nfs/dbraw/zinc/95/52/47/526955247.db2.gz BZPGCXSSPUFVMA-HVESIFNPSA-N 0 0 399.855 4.616 50 30 GJEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1ccccc1Cl ZINC000013582655 527043366 /nfs/dbraw/zinc/04/33/66/527043366.db2.gz MACOJAMHJFIDRF-CQSZACIVSA-N 0 0 395.709 4.564 50 30 GJEARN NC1=C(c2nc(-c3cccc(Cl)c3)cs2)C(=O)CN1CC1CCCCC1 ZINC000034769944 527136280 /nfs/dbraw/zinc/13/62/80/527136280.db2.gz JGHMFFRDDLBJNP-UHFFFAOYSA-N 0 0 387.936 4.556 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccccc1 ZINC000002445892 527336842 /nfs/dbraw/zinc/33/68/42/527336842.db2.gz CEXGERZBDYSTEO-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccccc1C ZINC000002437143 527336910 /nfs/dbraw/zinc/33/69/10/527336910.db2.gz QTKIKSLUFJTUJJ-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1Cl ZINC000002450530 527337002 /nfs/dbraw/zinc/33/70/02/527337002.db2.gz FXEOYZSCBLLERR-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN O=C(/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2oc1=O)c1ccccc1 ZINC000007062456 527591023 /nfs/dbraw/zinc/59/10/23/527591023.db2.gz ZXIBIMHQCCFKHZ-NBVRZTHBSA-N 0 0 398.374 4.520 50 30 GJEARN O=C(C=CNc1ccc(Br)cc1F)c1cccc(OC(F)F)c1 ZINC000002791755 527596740 /nfs/dbraw/zinc/59/67/40/527596740.db2.gz JLGYBGCSEIRMAU-VOTSOKGWSA-N 0 0 386.167 4.998 50 30 GJEARN O=C(/C=C\c1ccccc1)Oc1ccc(C(=O)/C=C\c2ccc3c(c2)OCO3)cc1 ZINC000097324114 527658007 /nfs/dbraw/zinc/65/80/07/527658007.db2.gz NJRLSEMUTSTBAJ-CNZBEHSASA-N 0 0 398.414 4.930 50 30 GJEARN CCCCCCCC(=O)Oc1ccc(C(=O)Nc2nnc(CC)s2)cc1 ZINC000002023892 528120064 /nfs/dbraw/zinc/12/00/64/528120064.db2.gz CKSFVULZQFGPDN-UHFFFAOYSA-N 0 0 375.494 4.619 50 30 GJEARN Cc1cc(Cl)ccc1NC(=NC(=O)c1cccc(F)c1)NCc1ccccn1 ZINC000046126796 570210216 /nfs/dbraw/zinc/21/02/16/570210216.db2.gz UATZRYFIBJQTJQ-UHFFFAOYSA-N 0 0 396.853 4.581 50 30 GJEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1cccc(F)c1)NCc1cccnc1 ZINC000046127161 570210256 /nfs/dbraw/zinc/21/02/56/570210256.db2.gz ZQPPLHXWVUCZAS-UHFFFAOYSA-N 0 0 396.853 4.581 50 30 GJEARN Cc1cc(C)cc(NC(=NC(=O)c2cccc(Cl)c2)NCc2cccnc2)c1 ZINC000046128041 570210494 /nfs/dbraw/zinc/21/04/94/570210494.db2.gz HWZXYIKZUKWISP-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Cl)cc2C)c1 ZINC000046128553 570210887 /nfs/dbraw/zinc/21/08/87/570210887.db2.gz MOEVSWMHPMVZHK-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 ZINC000006053248 570229705 /nfs/dbraw/zinc/22/97/05/570229705.db2.gz NBUWDJMTKZMXBE-HXUWFJFHSA-N 0 0 376.387 4.597 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000012411570 570236728 /nfs/dbraw/zinc/23/67/28/570236728.db2.gz PAUIAFLGNUWPEQ-RGEXLXHISA-N 0 0 381.453 4.891 50 30 GJEARN C=CCn1c2ccccc2nc1[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000013031014 570240206 /nfs/dbraw/zinc/24/02/06/570240206.db2.gz XBABXIXOEOZVDE-QFIPXVFZSA-N 0 0 381.479 4.936 50 30 GJEARN CCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N/c1ccc(OC)cc1 ZINC000100260190 570270250 /nfs/dbraw/zinc/27/02/50/570270250.db2.gz CRGMHPKKPUKSBC-GWSFVKJMSA-N 0 0 383.517 4.665 50 30 GJEARN CC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CC/C2=C\c1ccco1 ZINC000006158656 570278314 /nfs/dbraw/zinc/27/83/14/570278314.db2.gz RNCHVXKIMIGXQU-GXDHUFHOSA-N 0 0 376.437 4.974 50 30 GJEARN Cc1ccc(COc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 ZINC000002509140 570289205 /nfs/dbraw/zinc/28/92/05/570289205.db2.gz YNFKVBWAKHVVPR-HZHRSRAPSA-N 0 0 375.497 4.895 50 30 GJEARN COc1cccc(OC)c1/C=C1\CC/C(=C\c2c(OC)cccc2OC)C1=O ZINC000002549081 570290577 /nfs/dbraw/zinc/29/05/77/570290577.db2.gz MMOJSENZVNQVKU-WXUKJITCSA-N 0 0 380.440 4.551 50 30 GJEARN O=C1c2ccccc2C(=O)C1=CNc1ccc(-n2cnc(Cl)c2Cl)cc1 ZINC000002549834 570290603 /nfs/dbraw/zinc/29/06/03/570290603.db2.gz WVFVSIFNWWJSBD-UHFFFAOYSA-N 0 0 384.222 4.554 50 30 GJEARN Cc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Cl)cc1C ZINC000003372216 570343421 /nfs/dbraw/zinc/34/34/21/570343421.db2.gz NFPJADBISJUZRP-UHFFFAOYSA-N 0 0 378.863 4.986 50 30 GJEARN CCC[C@H]1S/C(=N/N=C/c2ccc(C)cc2)N(Cc2ccccc2C)C1=O ZINC000004888250 570356225 /nfs/dbraw/zinc/35/62/25/570356225.db2.gz DAWCLQKZZAROHS-ZNVYLOEZSA-N 0 0 379.529 4.938 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(F)cc2)C[C@H]1c1ccccc1OCC ZINC000004918602 570365695 /nfs/dbraw/zinc/36/56/95/570365695.db2.gz VQKRHHLOQQMXAL-UGKGYDQZSA-N 0 0 382.431 4.544 50 30 GJEARN Cc1nn(C)cc1/C=C1/C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)CC1=O ZINC000118916351 570367345 /nfs/dbraw/zinc/36/73/45/570367345.db2.gz YRSVSKDJZCUHAF-FHVOJRSXSA-N 0 0 396.575 4.695 50 30 GJEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccc(OC(F)(F)F)cc1 ZINC000004390276 570373041 /nfs/dbraw/zinc/37/30/41/570373041.db2.gz VTYWRRJCPPECOR-GZIVZEMBSA-N 0 0 393.243 4.958 50 30 GJEARN C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000004936313 570374348 /nfs/dbraw/zinc/37/43/48/570374348.db2.gz FNJFIHXNMGSEJN-HNNXBMFYSA-N 0 0 394.500 4.684 50 30 GJEARN Cc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)cc1 ZINC000004520767 570381457 /nfs/dbraw/zinc/38/14/57/570381457.db2.gz OSHXQSBOVXMEIY-KKSFZXQISA-N 0 0 390.874 4.656 50 30 GJEARN CC[S@@](=O)CCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000004977965 570385872 /nfs/dbraw/zinc/38/58/72/570385872.db2.gz UZKGXQZCOPBNTO-DEOSSOPVSA-N 0 0 390.477 4.561 50 30 GJEARN CCNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2Cl)c1=O ZINC000004667425 570391447 /nfs/dbraw/zinc/39/14/47/570391447.db2.gz KQFRMXRIJMTJPE-JXMROGBWSA-N 0 0 392.680 4.791 50 30 GJEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1c(Cl)cccc1Cl ZINC000005038131 570402949 /nfs/dbraw/zinc/40/29/49/570402949.db2.gz YWLPXTZNTSRRBR-UHFFFAOYSA-N 0 0 387.313 4.978 50 30 GJEARN CC(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2 ZINC000005066186 570409928 /nfs/dbraw/zinc/40/99/28/570409928.db2.gz LBOJXKGWOCJNCC-KRWDZBQOSA-N 0 0 383.814 4.735 50 30 GJEARN COc1ccccc1CN=Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000004844330 570411343 /nfs/dbraw/zinc/41/13/43/570411343.db2.gz GKIBCYVKQGRHHD-LFVJCYFKSA-N 0 0 381.439 4.660 50 30 GJEARN Cn1c(/C=N/c2ccc3c(c2)ncn3-c2ccccc2)nc2cc([N+](=O)[O-])ccc21 ZINC000005125753 570421423 /nfs/dbraw/zinc/42/14/23/570421423.db2.gz NNFRPXQYTAAEGU-YDZHTSKRSA-N 0 0 396.410 4.571 50 30 GJEARN CSc1nc(N=C(NC(Cl)=C(Cl)Cl)c2ccc(C)cc2)n[nH]1 ZINC000027023225 570431092 /nfs/dbraw/zinc/43/10/92/570431092.db2.gz KMZVANOVLQANNS-UHFFFAOYSA-N 0 0 376.700 4.537 50 30 GJEARN C=CCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 ZINC000011879914 570442855 /nfs/dbraw/zinc/44/28/55/570442855.db2.gz UNKYIVWXDVESTB-LJQANCHMSA-N 0 0 387.483 4.588 50 30 GJEARN Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253534513 570445296 /nfs/dbraw/zinc/44/52/96/570445296.db2.gz IEHDXOQKCITCEQ-SMRMWJGFSA-N 0 0 396.575 4.695 50 30 GJEARN O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N/OCc2ccccc2F)c([N+](=O)[O-])c1 ZINC000029764068 570479332 /nfs/dbraw/zinc/47/93/32/570479332.db2.gz WYFIEHAIWBRTDQ-BAOKRACBSA-N 0 0 387.367 4.873 50 30 GJEARN C=CCOc1sc2nc(-c3ccc(OC)c(Br)c3)cn2c1C ZINC000002703745 570505551 /nfs/dbraw/zinc/50/55/51/570505551.db2.gz JHSARIACTRGFSH-UHFFFAOYSA-N 0 0 379.279 4.707 50 30 GJEARN O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNc1cc(Cl)ccc1O ZINC000002769258 570515273 /nfs/dbraw/zinc/51/52/73/570515273.db2.gz FNFPJRDXZPQUTH-UHFFFAOYSA-N 0 0 376.239 4.711 50 30 GJEARN COCCN1C(=O)/C(=C/c2c(C)[nH]c3ccccc32)S/C1=N\c1ccccc1 ZINC000002777134 570515715 /nfs/dbraw/zinc/51/57/15/570515715.db2.gz QHEDXUMVDIWRTO-NJMAKWBESA-N 0 0 391.496 4.727 50 30 GJEARN CC(C)C(=O)[N-]C([N-]c1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000003024801 570528664 /nfs/dbraw/zinc/52/86/64/570528664.db2.gz JLUVSCFXTWBWHZ-UHFFFAOYSA-N 0 0 396.253 4.710 50 30 GJEARN O=C(Nc1ncc(C(F)(F)F)cc1Cl)C(F)(F)C(F)(F)C(F)(F)F ZINC000008384715 570530681 /nfs/dbraw/zinc/53/06/81/570530681.db2.gz DSADGOPCBMDLEB-UHFFFAOYSA-N 0 0 392.580 4.525 50 30 GJEARN C=CCn1c(SCc2cccc(F)c2)nnc1-c1sc2ncccc2c1N ZINC000064794698 570546363 /nfs/dbraw/zinc/54/63/63/570546363.db2.gz KZENUELZEZDLSB-UHFFFAOYSA-N 0 0 397.504 4.754 50 30 GJEARN N#Cc1ccc(C(=O)Nc2cccc(-c3noc(C4CCCC4)n3)c2)c(F)c1 ZINC000064844898 570564451 /nfs/dbraw/zinc/56/44/51/570564451.db2.gz OUOJRMKLVJEJJG-UHFFFAOYSA-N 0 0 376.391 4.657 50 30 GJEARN CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)cc1 ZINC000004331414 570575494 /nfs/dbraw/zinc/57/54/94/570575494.db2.gz PLOZOFSCVOZJAH-MRXNPFEDSA-N 0 0 394.544 4.680 50 30 GJEARN COc1ccc(OC)c(-c2[nH]c3c(C#N)cnn3c2NC2CCCCCCC2)c1 ZINC000006768513 570578788 /nfs/dbraw/zinc/57/87/88/570578788.db2.gz HIXRZFDHEMJULN-UHFFFAOYSA-N 0 0 393.491 4.743 50 30 GJEARN CC(C)Oc1ccc(-c2nc3c(C#N)c[nH]n3c2NC2CCC(C)CC2)cc1 ZINC000006768555 570578823 /nfs/dbraw/zinc/57/88/23/570578823.db2.gz JJDMZAUOSRYVJT-UHFFFAOYSA-N 0 0 377.492 4.979 50 30 GJEARN N#Cc1ccc(C(=O)OCC(=O)c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000005507009 570616242 /nfs/dbraw/zinc/61/62/42/570616242.db2.gz GAHMVCGQRZVHFE-UHFFFAOYSA-N 0 0 380.403 4.746 50 30 GJEARN COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CCC3)cc1 ZINC000005524772 570624855 /nfs/dbraw/zinc/62/48/55/570624855.db2.gz QKCWMAMJDNVKHP-JOCHJYFZSA-N 0 0 385.467 4.754 50 30 GJEARN Cc1ccc(-c2cc(O)c3c(c2)CN(Cc2ccc(C#N)cc2)CCO3)s1 ZINC000071315691 570675680 /nfs/dbraw/zinc/67/56/80/570675680.db2.gz NLVBTTOYDFQKEH-UHFFFAOYSA-N 0 0 376.481 4.695 50 30 GJEARN CCOc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)cc1 ZINC000005796652 570691507 /nfs/dbraw/zinc/69/15/07/570691507.db2.gz ICRKECPHGSPXBW-KGENOOAVSA-N 0 0 391.467 4.579 50 30 GJEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC/N=C/c1cc(Cl)ccc1O ZINC000004360443 570709714 /nfs/dbraw/zinc/70/97/14/570709714.db2.gz YAISHYLDYAPAKT-ZVBGSRNCSA-N 0 0 387.745 4.504 50 30 GJEARN C=CCOc1ccc(CN(C)C(=O)c2cc(C)n(Cc3ccco3)c2C)cc1 ZINC000025452370 570753054 /nfs/dbraw/zinc/75/30/54/570753054.db2.gz NAMMXUWGRMMIPR-UHFFFAOYSA-N 0 0 378.472 4.583 50 30 GJEARN COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(C#N)cc1F ZINC000004487768 570803992 /nfs/dbraw/zinc/80/39/92/570803992.db2.gz BKKXQLMOZZLIQU-UHFFFAOYSA-N 0 0 387.370 4.766 50 30 GJEARN CCCCN(CC)c1ccc(/C=N\NC(=S)Nc2ccc(OC)cc2)cc1 ZINC000033096931 570809743 /nfs/dbraw/zinc/80/97/43/570809743.db2.gz KOPNFQUKVJFMQQ-JWGURIENSA-N 0 0 384.549 4.642 50 30 GJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000005977333 570810631 /nfs/dbraw/zinc/81/06/31/570810631.db2.gz OXEDXXDMNLANKS-JOCHJYFZSA-N 0 0 398.462 4.988 50 30 GJEARN CCc1ccccc1N(C(C)=O)c1nc(COc2ccc(C#N)cc2)cs1 ZINC000031676171 570819718 /nfs/dbraw/zinc/81/97/18/570819718.db2.gz NAKBAFCZCRSXBL-UHFFFAOYSA-N 0 0 377.469 4.841 50 30 GJEARN N#Cc1ccccc1OCC(=O)Nc1nc2ccc(SC(F)F)cc2s1 ZINC000007265006 570821951 /nfs/dbraw/zinc/82/19/51/570821951.db2.gz KNFKBFGUOFAAJT-UHFFFAOYSA-N 0 0 391.424 4.500 50 30 GJEARN CC1(C)CC(=O)C2C(=Nc3nc4ccccc4n3[C@@H]2c2ccccc2[N+](=O)[O-])C1 ZINC000004684675 570830289 /nfs/dbraw/zinc/83/02/89/570830289.db2.gz GKQPXKCTEQZKMM-HXUWFJFHSA-N 0 0 388.427 4.603 50 30 GJEARN C=CC[C@@]1(C(=O)Nc2cccc([C@@H](C)OC)c2)CCCN1C(=O)OC(C)(C)C ZINC000170611164 570867692 /nfs/dbraw/zinc/86/76/92/570867692.db2.gz SKLFRUICECWAGD-ZHRRBRCNSA-N 0 0 388.508 4.678 50 30 GJEARN C=CC[C@]1(C(=O)Nc2cccc([C@H](C)OC)c2)CCCN1C(=O)OC(C)(C)C ZINC000170611165 570867801 /nfs/dbraw/zinc/86/78/01/570867801.db2.gz SKLFRUICECWAGD-KSFYIVLOSA-N 0 0 388.508 4.678 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(CC)cc1 ZINC000170618899 570876472 /nfs/dbraw/zinc/87/64/72/570876472.db2.gz FKNFFENXZNCHTK-NZQKXSOJSA-N 0 0 378.468 4.577 50 30 GJEARN Ic1ccccc1/N=C/c1ccc(N2CCCC2)cc1 ZINC000015224837 570885839 /nfs/dbraw/zinc/88/58/39/570885839.db2.gz XHKZOHITFKCNMY-CPNJWEJPSA-N 0 0 376.241 4.642 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cccs1 ZINC000002422364 570947898 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C=C(C)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 ZINC000004033587 208768798 /nfs/dbraw/zinc/76/87/98/208768798.db2.gz WWCIEQRQBGQOOB-OAHLLOKOSA-N 0 0 395.890 4.795 50 30 GJEARN CCOc1ccc([C@H]2C(C(=O)C(C)(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002561532 220542937 /nfs/dbraw/zinc/54/29/37/220542937.db2.gz LPNJCMLABFXSDO-GOSISDBHSA-N 0 0 397.515 4.628 50 30 GJEARN O=C(C(Br)=CNc1nc(-c2ccccc2)cs1)C(F)(F)F ZINC000003182633 220608640 /nfs/dbraw/zinc/60/86/40/220608640.db2.gz VOMALUDRCDBFON-TWGQIWQCSA-N 0 0 377.185 4.590 50 30 GJEARN O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N\OCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000004014482 220672360 /nfs/dbraw/zinc/67/23/60/220672360.db2.gz ANSRACCRAIQCOC-AXNLMSORSA-N 0 0 387.367 4.873 50 30 GJEARN C=CCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 ZINC000004033340 220673932 /nfs/dbraw/zinc/67/39/32/220673932.db2.gz PXMPCXIBJDUFAY-CQSZACIVSA-N 0 0 385.389 4.762 50 30 GJEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1nnc2ccccc21 ZINC000004136218 220685489 /nfs/dbraw/zinc/68/54/89/220685489.db2.gz FUPRSTGYQHQTDX-UHFFFAOYSA-N 0 0 380.455 4.744 50 30 GJEARN Cc1ccc2nc(N=NCc3ccc4c(c3)OCO4)nc(-c3ccccc3)c2c1 ZINC000004766785 220763162 /nfs/dbraw/zinc/76/31/62/220763162.db2.gz FJGBBMFGKZCNJC-ZMOGYAJESA-N 0 0 382.423 4.780 50 30 GJEARN N#Cc1c(NC(=O)CCN2CC[C@H]2c2ccc(Cl)cc2)sc2c1CCC2 ZINC000253417228 209039713 /nfs/dbraw/zinc/03/97/13/209039713.db2.gz ANAACAFNWBNULE-KRWDZBQOSA-N 0 0 385.920 4.537 50 30 GJEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc(C#N)cc3)c2n1 ZINC000006832184 220968391 /nfs/dbraw/zinc/96/83/91/220968391.db2.gz NHEBTFDZTVGJPG-UHFFFAOYSA-N 0 0 386.238 4.739 50 30 GJEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(N2CCCC2=O)cc1 ZINC000008344684 221037986 /nfs/dbraw/zinc/03/79/86/221037986.db2.gz KGPSWFWRZUNBPN-UHFFFAOYSA-N 0 0 381.435 4.604 50 30 GJEARN Cc1nc(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)c(C#N)c(C)c1C ZINC000008403486 221039648 /nfs/dbraw/zinc/03/96/48/221039648.db2.gz SVMSKFRXAWLUGV-HXUWFJFHSA-N 0 0 379.529 4.507 50 30 GJEARN CC(C)c1ccc(-c2nnc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)s2)cc1 ZINC000007988536 221021167 /nfs/dbraw/zinc/02/11/67/221021167.db2.gz ZLEUWRVMYAURDD-AWEZNQCLSA-N 0 0 392.484 4.606 50 30 GJEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)o2)c1 ZINC000008614960 221047410 /nfs/dbraw/zinc/04/74/10/221047410.db2.gz PUEVZRGSUGIFER-UHFFFAOYSA-N 0 0 386.411 4.701 50 30 GJEARN N#Cc1ccccc1NC(=O)CCSc1ncc(-c2ccccc2)n1C1CC1 ZINC000012603105 221214544 /nfs/dbraw/zinc/21/45/44/221214544.db2.gz UOANBRIKKPMJAT-UHFFFAOYSA-N 0 0 388.496 4.878 50 30 GJEARN CSc1ccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)cc1 ZINC000012953920 221249978 /nfs/dbraw/zinc/24/99/78/221249978.db2.gz UXIOXEWLQBIIGT-UHFFFAOYSA-N 0 0 397.447 4.733 50 30 GJEARN Cc1c(Cl)cccc1NC(=NS(=O)(=O)c1cccs1)c1ccccc1 ZINC000018086408 221387831 /nfs/dbraw/zinc/38/78/31/221387831.db2.gz HWBIAPFYBHJOFE-UHFFFAOYSA-N 0 0 390.917 4.958 50 30 GJEARN CC[C@@H]1c2c([nH]n(-c3ccccc3)c2=O)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018199806 221389707 /nfs/dbraw/zinc/38/97/07/221389707.db2.gz BGWRWLRZVZCMNS-ZFWWWQNUSA-N 0 0 391.496 4.547 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1cccc(Cl)c1Cl ZINC000018195599 221389878 /nfs/dbraw/zinc/38/98/78/221389878.db2.gz IGFQVAWZFUOCRQ-LBPRGKRZSA-N 0 0 378.259 4.623 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1ccccc1[N+](=O)[O-])OCO3 ZINC000018197429 221390068 /nfs/dbraw/zinc/39/00/68/221390068.db2.gz IHZCNGIYKFKUTM-FQEVSTJZSA-N 0 0 392.411 4.524 50 30 GJEARN Cc1cccc(-c2noc(-c3sccc3NC(=O)c3ccc(C#N)cc3)n2)c1 ZINC000065219234 222111275 /nfs/dbraw/zinc/11/12/75/222111275.db2.gz FCKJUJANHCICDQ-UHFFFAOYSA-N 0 0 386.436 4.898 50 30 GJEARN CCN(Cc1ccc(OCc2cccs2)c(OC)c1)c1ccc(C#N)cn1 ZINC000058482236 222054458 /nfs/dbraw/zinc/05/44/58/222054458.db2.gz PURSAYLLEHGKQE-UHFFFAOYSA-N 0 0 379.485 4.629 50 30 GJEARN N#Cc1ccc(-c2nc(-c3cccc(NC(=O)Nc4ccccc4)c3)no2)cc1 ZINC000065330144 222124361 /nfs/dbraw/zinc/12/43/61/222124361.db2.gz ZUGSMMKIFBGNOT-UHFFFAOYSA-N 0 0 381.395 4.919 50 30 GJEARN CCOc1ccc(NC2=C(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1 ZINC000100946342 222464744 /nfs/dbraw/zinc/46/47/44/222464744.db2.gz DHTPBIJMVALBDV-UHFFFAOYSA-N 0 0 385.419 4.991 50 30 GJEARN COc1ccc2c(CC(C#N)(c3ccccc3)c3ccccc3)cc(=O)oc2c1 ZINC000003324718 518162898 /nfs/dbraw/zinc/16/28/98/518162898.db2.gz UHQUAMYMQIXOEY-UHFFFAOYSA-N 0 0 381.431 4.854 50 30 GJEARN C=CCN1C(=O)/C(=C/c2cccc(OCc3ccccc3C)c2)SC1=S ZINC000013897301 518827595 /nfs/dbraw/zinc/82/75/95/518827595.db2.gz KEBKPWHXCAJBEG-UYRXBGFRSA-N 0 0 381.522 4.961 50 30 GJEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)SC1=S ZINC000015011411 518832371 /nfs/dbraw/zinc/83/23/71/518832371.db2.gz INOGZLLCAAGPMX-MHWRWJLKSA-N 0 0 386.454 4.550 50 30 GJEARN C=CCNC(=O)c1cc2scc(Br)c2n1Cc1ccc(C)cc1 ZINC000037544303 518934843 /nfs/dbraw/zinc/93/48/43/518934843.db2.gz MCNWRMWRNZGJOR-UHFFFAOYSA-N 0 0 389.318 4.738 50 30 GJEARN C=CCOc1cccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)c1 ZINC000004000109 519051231 /nfs/dbraw/zinc/05/12/31/519051231.db2.gz OQMWOSDRKYQRQV-BVYAJCBJSA-N 0 0 388.511 4.587 50 30 biogenic GJEARN C=CCc1ccccc1OCc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)o1 ZINC000028236888 519147428 /nfs/dbraw/zinc/14/74/28/519147428.db2.gz CNAYNAAZXWQNBC-UHFFFAOYSA-N 0 0 390.439 4.798 50 30 GJEARN C=CCn1c(C)cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C ZINC000002622653 519170694 /nfs/dbraw/zinc/17/06/94/519170694.db2.gz DYCRWCZPRDUZLC-UHFFFAOYSA-N 0 0 398.557 4.730 50 30 GJEARN C=CCn1c(C)cc(C(=O)CSc2nnc3cc(C)c4ccccc4n32)c1C ZINC000003326255 519171489 /nfs/dbraw/zinc/17/14/89/519171489.db2.gz AQANGXUYVJCTHZ-UHFFFAOYSA-N 0 0 390.512 4.770 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1C1CCCCC1 ZINC000003296848 519215324 /nfs/dbraw/zinc/21/53/24/519215324.db2.gz IJOSGIASYQKISN-UHFFFAOYSA-N 0 0 384.549 4.859 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc(OCC)cc2)nnc1-c1ccccc1F ZINC000002622791 519231774 /nfs/dbraw/zinc/23/17/74/519231774.db2.gz CHCYZCLNTRUSTL-UHFFFAOYSA-N 0 0 397.475 4.644 50 30 GJEARN C=CCn1c(S[C@@H](C)C(=O)c2cc(C)ccc2C)nc2sccc2c1=O ZINC000012766289 519254004 /nfs/dbraw/zinc/25/40/04/519254004.db2.gz PUSGPFCFGFKHHN-AWEZNQCLSA-N 0 0 384.526 4.624 50 30 GJEARN CC#CC(=O)N1CCc2c3ccccc3[nH]c2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000012576048 519330517 /nfs/dbraw/zinc/33/05/17/519330517.db2.gz BDCOPPOGTGLBTG-OAQYLSRUSA-N 0 0 382.385 4.684 50 30 GJEARN CC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 ZINC000020797143 519368343 /nfs/dbraw/zinc/36/83/43/519368343.db2.gz UHMNBZNTNZPTJZ-GOSISDBHSA-N 0 0 382.261 4.677 50 30 GJEARN CC(=O)CS/C(=N\c1ccc(Cl)cc1)NC(=O)c1c(F)cccc1Cl ZINC000013467764 519424346 /nfs/dbraw/zinc/42/43/46/519424346.db2.gz WKKVCWKOLYDIGO-UHFFFAOYSA-N 0 0 399.274 4.872 50 30 in-vitro GJEARN CCCCCCCNC(=O)[C@@H]1CCCN(c2ccc(-c3cccc(C)c3)nn2)C1 ZINC000102255671 520053433 /nfs/dbraw/zinc/05/34/33/520053433.db2.gz XFNLFHFTFUDOKQ-OAQYLSRUSA-N 0 0 394.563 4.755 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)cc1 ZINC000017994677 520206330 /nfs/dbraw/zinc/20/63/30/520206330.db2.gz IFPDGUHQGLXLEY-NRFANRHFSA-N 0 0 381.516 4.806 50 30 GJEARN CC/N=C1\S/C(=C/c2ccc(N3Cc4ccccc4C3)cc2)C(=O)N1CC ZINC000033348858 520207521 /nfs/dbraw/zinc/20/75/21/520207521.db2.gz LXAYHSDRNJLGRR-DYEBMTOPSA-N 0 0 377.513 4.519 50 30 GJEARN CCOP(=O)(OCC)C(C#N)=NOC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000013756812 520242565 /nfs/dbraw/zinc/24/25/65/520242565.db2.gz HPWQPONKHYWIID-PDGQHHTCSA-N 0 0 394.151 4.645 50 30 GJEARN CCNc1ccc(Br)cc(C(=O)/C=C\c2cccc(Cl)c2)c1=O ZINC000097474796 520278753 /nfs/dbraw/zinc/27/87/53/520278753.db2.gz PWWHVFDBYCQGOR-TWGQIWQCSA-N 0 0 392.680 4.791 50 30 GJEARN CCOC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)c1ccccc1 ZINC000004839196 520393608 /nfs/dbraw/zinc/39/36/08/520393608.db2.gz UTDGDFNCJPYGAY-RGEXLXHISA-N 0 0 391.379 4.684 50 30 GJEARN CCN(CC)C(=O)O[C@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1 ZINC000071769396 520514382 /nfs/dbraw/zinc/51/43/82/520514382.db2.gz OGXAIHHSEWGHHJ-GGAORHGYSA-N 0 0 379.456 4.529 50 30 GJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccccc2Cl)C1=O ZINC000004662664 520539469 /nfs/dbraw/zinc/53/94/69/520539469.db2.gz GVVMBCSZRZJNAO-VBKFSLOCSA-N 0 0 385.872 4.884 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000103087415 520556832 /nfs/dbraw/zinc/55/68/32/520556832.db2.gz UTEYLDJKUDAULP-LFVOPCPISA-N 0 0 399.874 4.570 50 30 GJEARN CCOc1c(Br)cc(/C=C\C(=O)c2ccc(C#N)cc2)cc1OC ZINC000096766317 520590442 /nfs/dbraw/zinc/59/04/42/520590442.db2.gz KBHAMBAJIYBEFB-TWGQIWQCSA-N 0 0 386.245 4.624 50 30 GJEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000005967395 520805573 /nfs/dbraw/zinc/80/55/73/520805573.db2.gz MZTBRPCTEOIYFK-IUXPMGMMSA-N 0 0 393.222 4.552 50 30 GJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019867059 520816490 /nfs/dbraw/zinc/81/64/90/520816490.db2.gz PKBIRFKIXJLZQG-IBGZPJMESA-N 0 0 387.907 4.896 50 30 GJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019536155 520818423 /nfs/dbraw/zinc/81/84/23/520818423.db2.gz XONKKKQGHJJCHW-OAQYLSRUSA-N 0 0 397.490 4.916 50 30 GJEARN CCCC[C@H]1S/C(=N\N=C\c2ccccc2)N(Cc2ccc(OC)cc2)C1=O ZINC000005737179 521253242 /nfs/dbraw/zinc/25/32/42/521253242.db2.gz BPUIJCRRBRYWPR-NAZSODNNSA-N 0 0 395.528 4.720 50 30 GJEARN CCOc1ccc2nc(SC(=O)/C=C\c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000033766375 521308438 /nfs/dbraw/zinc/30/84/38/521308438.db2.gz PABANEVPGQHNHL-YHYXMXQVSA-N 0 0 386.454 4.935 50 30 GJEARN CCCc1c(C(=O)O/N=C/c2ccc(OC)cc2)cnn1-c1ccc(Cl)cc1 ZINC000001026509 521336216 /nfs/dbraw/zinc/33/62/16/521336216.db2.gz YAXDBDKLESWCJQ-ZMOGYAJESA-N 0 0 397.862 4.678 50 30 GJEARN CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccccc1OC ZINC000013286416 521513543 /nfs/dbraw/zinc/51/35/43/521513543.db2.gz IWLSVRIDRZBOMP-KAXIZBKFSA-N 0 0 397.525 4.689 50 30 GJEARN COc1cc(Br)c(/C=C2/Sc3ccccc3C2=O)cc1OC ZINC000027496413 522019343 /nfs/dbraw/zinc/01/93/43/522019343.db2.gz DSCNEIHWAOSEHL-LZYBPNLTSA-N 0 0 377.259 4.796 50 30 GJEARN COc1cc(Br)c(/C=C\C(=O)c2ccc(F)cc2F)cc1OC ZINC000096765427 522021385 /nfs/dbraw/zinc/02/13/85/522021385.db2.gz MJEBYJBVLIDZDN-UTCJRWHESA-N 0 0 383.188 4.641 50 30 GJEARN CC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccccc1 ZINC000017207203 522106998 /nfs/dbraw/zinc/10/69/98/522106998.db2.gz DEGQLUDNLRUZQM-BWEIHUDISA-N 0 0 395.528 4.754 50 30 GJEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000017749444 522244007 /nfs/dbraw/zinc/24/40/07/522244007.db2.gz HKGYLSDXQCTUCM-JOCHJYFZSA-N 0 0 398.462 4.536 50 30 GJEARN CCc1nnc(NC(=O)c2sc(COc3ccc(CC)cc3)nc2C)s1 ZINC000021789205 522722384 /nfs/dbraw/zinc/72/23/84/522722384.db2.gz FUHFUXKDCRKZAG-UHFFFAOYSA-N 0 0 388.518 4.643 50 30 GJEARN COc1cc(OC)cc(C(=O)/C(=C/c2ccccn2)c2nc3ccccc3o2)c1 ZINC000032620470 522842046 /nfs/dbraw/zinc/84/20/46/522842046.db2.gz HSFARPHFHDTSRB-UYRXBGFRSA-N 0 0 386.407 4.664 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc2ccccc21 ZINC000019774686 522878204 /nfs/dbraw/zinc/87/82/04/522878204.db2.gz QGSRBQLXJCLTSQ-OAQYLSRUSA-N 0 0 375.468 4.617 50 30 GJEARN COc1ccc(/C=C(/C(=O)c2ccccc2OCc2ccccc2)[N+](=O)[O-])cc1 ZINC000004371167 523380820 /nfs/dbraw/zinc/38/08/20/523380820.db2.gz FICBCFADAIXUGS-QNGOZBTKSA-N 0 0 389.407 4.775 50 30 GJEARN COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1COc1ccccc1 ZINC000017130511 523415503 /nfs/dbraw/zinc/41/55/03/523415503.db2.gz MSRSZOCZYQTKQX-QNGOZBTKSA-N 0 0 385.419 4.619 50 30 GJEARN CN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(Cl)cc1 ZINC000103614337 523675210 /nfs/dbraw/zinc/67/52/10/523675210.db2.gz LSBGHCSSHKLWGM-GZPGGVKTSA-N 0 0 387.917 4.944 50 30 GJEARN CCn1nccc1/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 ZINC000118921961 523707027 /nfs/dbraw/zinc/70/70/27/523707027.db2.gz FCJZEZIAZQLHTC-YYPFPMMCSA-N 0 0 394.559 4.789 50 30 GJEARN COCCOc1ccc(C(=O)/C=C\c2ccc(OCc3cccnc3)cc2)cc1 ZINC000096130152 524041697 /nfs/dbraw/zinc/04/16/97/524041697.db2.gz RERGTJQIEGSIMW-MLPAPPSSSA-N 0 0 389.451 4.582 50 30 GJEARN Cc1cccc(/N=C2/c3ccccc3N(CN(C)C3CCCCC3)C2=O)c1C ZINC000014922844 524155788 /nfs/dbraw/zinc/15/57/88/524155788.db2.gz DEUFNMLVHLSSNO-BZZOAKBMSA-N 0 0 375.516 4.993 50 30 GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000102801982 524531990 /nfs/dbraw/zinc/53/19/90/524531990.db2.gz ZFMLLOQIIQSNPX-MRJHHRETSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1cc(N=NCc2ccc(Br)cc2)nc(NCc2ccccc2)n1 ZINC000004837219 525045026 /nfs/dbraw/zinc/04/50/26/525045026.db2.gz MGKKDRBLKNRHEE-LPYMAVHISA-N 0 0 396.292 4.606 50 30 GJEARN Cc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000000671689 525264350 /nfs/dbraw/zinc/26/43/50/525264350.db2.gz SORVIZQWCLGTGG-HZHRSRAPSA-N 0 0 375.497 4.895 50 30 GJEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000102802057 525383521 /nfs/dbraw/zinc/38/35/21/525383521.db2.gz TXEAFEDTYBCINN-MOBKVPTQSA-N 0 0 399.446 4.630 50 30 GJEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1 ZINC000100414667 525392302 /nfs/dbraw/zinc/39/23/02/525392302.db2.gz YEGHCVNCILBLKS-UNMCSNQZSA-N 0 0 385.463 4.737 50 30 GJEARN Cc1c(/C(CSc2ccc(Cl)cc2)=N/OC(C)C)sc2ncnn12 ZINC000001398751 525513360 /nfs/dbraw/zinc/51/33/60/525513360.db2.gz BOYNQVNJTZLULE-XSFVSMFZSA-N 0 0 380.926 4.674 50 30 GJEARN Cc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(CC(C)C)C1=O)OCO2 ZINC000017167458 525591314 /nfs/dbraw/zinc/59/13/14/525591314.db2.gz AUHNFOBEHGKKRP-IGHZLFRKSA-N 0 0 394.496 4.984 50 30 GJEARN COc1ccc2cc(C(=O)/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2c1 ZINC000033472189 525621351 /nfs/dbraw/zinc/62/13/51/525621351.db2.gz IKVLEJHXISCRHT-YHYXMXQVSA-N 0 0 378.424 4.770 50 30 GJEARN Cc1ccc(-c2nc3ccccc3c(NN=Cc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000004989783 525825197 /nfs/dbraw/zinc/82/51/97/525825197.db2.gz AJPGJZXSNCLFMR-OEAKJJBVSA-N 0 0 383.411 4.959 50 30 GJEARN Cc1ccsc1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000100005177 525871688 /nfs/dbraw/zinc/87/16/88/525871688.db2.gz CUQFERRNYYMHFF-LJQANCHMSA-N 0 0 388.529 4.916 50 30 GJEARN 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C=CCN(C(=O)c1ccc(F)cc1Br)c1nc2c(s1)CCCC2 ZINC000019295480 518738475 /nfs/dbraw/zinc/73/84/75/518738475.db2.gz ASXCZMQRWLTYGF-UHFFFAOYSA-N 0 0 395.297 4.756 50 30 GJEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)CC(C)(C)C ZINC000004455440 518744834 /nfs/dbraw/zinc/74/48/34/518744834.db2.gz IZZVXWFKDDPKKC-UHFFFAOYSA-N 0 0 396.531 4.568 50 30 GJEARN C=CCN(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 ZINC000004194050 518819395 /nfs/dbraw/zinc/81/93/95/518819395.db2.gz AYNSZWBWSKZRFW-QHCPKHFHSA-N 0 0 378.516 4.878 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)SC1=S ZINC000013548757 518825062 /nfs/dbraw/zinc/82/50/62/518825062.db2.gz NXXILHIITZHBNW-YBEGLDIGSA-N 0 0 386.454 4.550 50 30 GJEARN C=CCNC(=O)CCc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(C)c1 ZINC000037547273 518886925 /nfs/dbraw/zinc/88/69/25/518886925.db2.gz ISHMGTQWRAUDSH-UHFFFAOYSA-N 0 0 393.462 4.655 50 30 GJEARN C=CCNC(=O)c1cc2sc(C)cc2n1Cc1ccc(Br)cc1 ZINC000037525966 518933455 /nfs/dbraw/zinc/93/34/55/518933455.db2.gz 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C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C\c3ccc(NC(C)=O)cc3)c12 ZINC000098054073 519267641 /nfs/dbraw/zinc/26/76/41/519267641.db2.gz LBKMCKUBQDNXLQ-KAMYIIQDSA-N 0 0 398.466 4.638 50 30 GJEARN C=C[C@@H](C)NC(=S)NNC(=S)N[C@H](C)CCCCCCCCCCC ZINC000100731868 519293186 /nfs/dbraw/zinc/29/31/86/519293186.db2.gz NFSOZSPQTXNEJG-IAGOWNOFSA-N 0 0 386.675 4.714 50 30 GJEARN CC(C)Cc1ccc(S(=O)(=O)NN=C2CCC(c3ccccc3)CC2)cc1 ZINC000017078572 519443053 /nfs/dbraw/zinc/44/30/53/519443053.db2.gz QZAPZCDYYOKKHM-UHFFFAOYSA-N 0 0 384.545 4.877 50 30 GJEARN CC(C)CC(=O)NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F ZINC000002187953 519584392 /nfs/dbraw/zinc/58/43/92/519584392.db2.gz ACOSYGLOJPBHNM-UHFFFAOYSA-N 0 0 394.718 4.874 50 30 GJEARN CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O ZINC000005858980 519747474 /nfs/dbraw/zinc/74/74/74/519747474.db2.gz ACMSWQWOYYPPDX-MTJSOVHGSA-N 0 0 394.467 4.931 50 30 GJEARN CCCCCCCCCS(=O)(=O)N/N=C/c1ccc(Cl)cc1Cl ZINC000002185960 520029645 /nfs/dbraw/zinc/02/96/45/520029645.db2.gz 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/nfs/dbraw/zinc/29/66/30/521296630.db2.gz ZMHQBJJDMUPXOD-ZVHZXABRSA-N 0 0 399.454 4.545 50 30 GJEARN CCc1cccc2c(/C=C3\S/C(=N\c4ccc(OC)cc4)N(C)C3=O)c[nH]c21 ZINC000019860367 521788532 /nfs/dbraw/zinc/78/85/32/521788532.db2.gz JBCKYERQAZVLTA-WRANEOQNSA-N 0 0 391.496 4.973 50 30 GJEARN CCSc1sc(CC)cc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004460793 521799572 /nfs/dbraw/zinc/79/95/72/521799572.db2.gz DNUZHOOBTOQDOG-CXUHLZMHSA-N 0 0 380.451 4.685 50 30 GJEARN COc1cc(Br)cc(/C=N/Cc2cccc(C(F)(F)F)c2)c1O ZINC000100296887 522024425 /nfs/dbraw/zinc/02/44/25/522024425.db2.gz KWDZTXUAHKJPQG-ZVBGSRNCSA-N 0 0 388.183 4.801 50 30 GJEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1cccc(F)c1 ZINC000000980597 522310225 /nfs/dbraw/zinc/31/02/25/522310225.db2.gz HUEWNACTOJNAFB-UHFFFAOYSA-N 0 0 388.394 4.876 50 30 GJEARN CN(CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccccc1C(F)(F)F ZINC000024926423 522406617 /nfs/dbraw/zinc/40/66/17/522406617.db2.gz JTGKDIUJXMDKCE-UHFFFAOYSA-N 0 0 381.785 4.950 50 30 GJEARN CCc1nnc(NC(=O)c2sc(COc3cc(C)ccc3C)nc2C)s1 ZINC000021789179 522722270 /nfs/dbraw/zinc/72/22/70/522722270.db2.gz HTXMGZQUMHFCRD-UHFFFAOYSA-N 0 0 388.518 4.698 50 30 GJEARN COc1cc(OC)c(C(=O)/C=C\c2csc(-c3ccccn3)n2)cc1Cl ZINC000097152198 522787887 /nfs/dbraw/zinc/78/78/87/522787887.db2.gz RIJHZOBIUHEOLV-SREVYHEPSA-N 0 0 386.860 4.772 50 30 GJEARN COc1ccc(C=CC(=O)c2cccc(N3C(C)=CC(C)(C)NC3=S)c2)cc1 ZINC000004321201 523403258 /nfs/dbraw/zinc/40/32/58/523403258.db2.gz MDSFVSOESGCATH-JLHYYAGUSA-N 0 0 392.524 4.968 50 30 GJEARN COc1ccc(/C=C2\Oc3c(cc(C[NH+]4CCC(C)CC4)c([O-])c3C)C2=O)cc1 ZINC000028182409 523418661 /nfs/dbraw/zinc/41/86/61/523418661.db2.gz LFTVDBHBZMJKQU-MTJSOVHGSA-N 0 0 393.483 4.557 50 30 GJEARN COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2cccs2)c1 ZINC000004279064 523541227 /nfs/dbraw/zinc/54/12/27/523541227.db2.gz PBPVTGGSYXRLPB-FMIVXFBMSA-N 0 0 394.448 4.881 50 30 GJEARN C[C@@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4ccccc4o2)O3)C1 ZINC000020646611 524229999 /nfs/dbraw/zinc/22/99/99/524229999.db2.gz AKGDYBVHNXMFTN-SRMCNWIXSA-N 0 0 389.451 4.987 50 30 biogenic GJEARN COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)c3ccco3)ccc2C1=O ZINC000002155916 524317471 /nfs/dbraw/zinc/31/74/71/524317471.db2.gz JALXXSGKQPIKDC-DQMRVRKMSA-N 0 0 388.375 4.680 50 30 biogenic GJEARN Cc1[nH]c([C@@H]2CCCN2C(=O)Nc2ccc(CC#N)cc2)nc1-c1ccccc1 ZINC000095408497 525415875 /nfs/dbraw/zinc/41/58/75/525415875.db2.gz DOCPBDWIYAKOHF-FQEVSTJZSA-N 0 0 385.471 4.820 50 30 GJEARN Cc1ccccc1[C@H]1CC(=O)C2C(=Nc3ncnn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000016995311 525434120 /nfs/dbraw/zinc/43/41/20/525434120.db2.gz AIWYHPFASDKEOY-VFNWGFHPSA-N 0 0 390.874 4.656 50 30 GJEARN Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C ZINC000118915892 525519164 /nfs/dbraw/zinc/51/91/64/525519164.db2.gz FEOGWSYHLNRMLI-ZOGKSABCSA-N 0 0 396.575 4.695 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1[C@H]3C/C(=C\c4cnn(C)c4C)C(=O)[C@@]3(C)CC[C@H]21 ZINC000245239122 525533202 /nfs/dbraw/zinc/53/32/02/525533202.db2.gz FNMQPGMXOHYDGL-OOHNZGSOSA-N 0 0 390.527 4.856 50 30 GJEARN COc1ccc2cc(C(=O)/C=C/c3cc(OC)c(OC)cc3OC)ccc2c1 ZINC000005128977 525620724 /nfs/dbraw/zinc/62/07/24/525620724.db2.gz NQBACWJUHBZPSJ-CSKARUKUSA-N 0 0 378.424 4.770 50 30 GJEARN Cc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000096300001 525867785 /nfs/dbraw/zinc/86/77/85/525867785.db2.gz WVZRUPRSBMGBIT-QRWLVFNGSA-N 0 0 385.467 4.697 50 30 GJEARN Cc1c(OCC(=O)NC(C)C)ccc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000005351957 525881027 /nfs/dbraw/zinc/88/10/27/525881027.db2.gz DTYWHHJZOBIYFJ-UHFFFAOYSA-N 0 0 379.456 4.744 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000104091196 525944183 /nfs/dbraw/zinc/94/41/83/525944183.db2.gz OBVMAYOVAITCBE-MRJHHRETSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1ccc(/C=C2\Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3C2=O)o1 ZINC000013758371 525960088 /nfs/dbraw/zinc/96/00/88/525960088.db2.gz OJVDCSIAJXMREM-JAIQZWGSSA-N 0 0 377.352 4.691 50 30 GJEARN Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 ZINC000004231420 526238805 /nfs/dbraw/zinc/23/88/05/526238805.db2.gz PPUMPTUAZMIPOI-HZHRSRAPSA-N 0 0 389.480 4.535 50 30 GJEARN Cc1ccc(C(c2ccc(C)cc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1 ZINC000003125022 526255843 /nfs/dbraw/zinc/25/58/43/526255843.db2.gz DPVUXHCLRDCFPK-UHFFFAOYSA-N 0 0 385.419 4.530 50 30 GJEARN Cc1n[nH]c(NC=C2C(=O)CC(c3ccc(C)cc3)CC2=O)c1-c1ccccc1 ZINC000100123501 526526579 /nfs/dbraw/zinc/52/65/79/526526579.db2.gz UGQCPDYVSARSPW-UHFFFAOYSA-N 0 0 385.467 4.705 50 30 GJEARN Cc1noc2c1[C@@H](c1ccccc1C)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2 ZINC000033321169 526675660 /nfs/dbraw/zinc/67/56/60/526675660.db2.gz CBIFZHYZZTUEOJ-IVZQSRNASA-N 0 0 386.451 4.955 50 30 GJEARN Cc1noc2c1[C@H](c1ccc(F)cc1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053013 526676655 /nfs/dbraw/zinc/67/66/55/526676655.db2.gz PMDPLNDBEGQSJW-BTYIYWSLSA-N 0 0 390.414 4.786 50 30 GJEARN Cc1noc2c1[C@H](c1cccc(F)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053024 526676739 /nfs/dbraw/zinc/67/67/39/526676739.db2.gz OWEWELLNRBFZGX-VFNWGFHPSA-N 0 0 390.414 4.786 50 30 GJEARN Cc1ns/c(=N\C(=N\c2ccccc2)c2ccccc2)n1Cc1ccccc1 ZINC000017144293 526705307 /nfs/dbraw/zinc/70/53/07/526705307.db2.gz FYZFQLYZABRFAZ-KUXGFVDGSA-N 0 0 384.508 4.981 50 30 GJEARN Clc1ccc(CN2CCN(/N=C/c3cccc(Cl)c3Cl)CC2)cc1 ZINC000019879405 526946671 /nfs/dbraw/zinc/94/66/71/526946671.db2.gz TZQYXRDSXGSWRV-WSDLNYQXSA-N 0 0 382.722 4.799 50 30 GJEARN O=C1N/C(=N/c2ccc(Cl)cc2)S[C@H]1Cc1ccc(Br)cc1 ZINC000018097582 527040837 /nfs/dbraw/zinc/04/08/37/527040837.db2.gz GIGNBLMKGFWILA-AWEZNQCLSA-N 0 0 395.709 4.564 50 30 GJEARN CC(C)CC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C ZINC000328592788 527590711 /nfs/dbraw/zinc/59/07/11/527590711.db2.gz NUVKJMRUFDFLTE-QAPCUYQASA-N 0 0 387.484 4.513 50 30 GJEARN O=C(/C=C/c1cccs1)c1cc(F)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004279020 527642041 /nfs/dbraw/zinc/64/20/41/527642041.db2.gz AADYREWUQDEYPU-CMDGGOBGSA-N 0 0 397.383 4.911 50 30 GJEARN CCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1ccc(OCC)cc1 ZINC000100259765 528162015 /nfs/dbraw/zinc/16/20/15/528162015.db2.gz QRPSNCOEJMFHBP-GKVQKNEHSA-N 0 0 382.485 4.805 50 30 GJEARN C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)SC1=S ZINC000012343733 570237088 /nfs/dbraw/zinc/23/70/88/570237088.db2.gz JHXUOMHSDQEEPR-LDADJPATSA-N 0 0 385.485 4.792 50 30 GJEARN N#CCOc1ccc(NC(=O)c2cccc(-n3nccc3-c3ccccc3)c2)cc1 ZINC000048332896 570237331 /nfs/dbraw/zinc/23/73/31/570237331.db2.gz JQPHCBZUPGMOMQ-UHFFFAOYSA-N 0 0 394.434 4.694 50 30 GJEARN C=CCN(CC=C)C(=O)CSc1nnc(Nc2ccc(C)c(Cl)c2)s1 ZINC000012871968 570239264 /nfs/dbraw/zinc/23/92/64/570239264.db2.gz AFTBAKMXLNCTPY-UHFFFAOYSA-N 0 0 394.953 4.536 50 30 GJEARN N#Cc1c(/N=C/c2cc(Br)ccc2O)sc2c1C1CCN2CC1 ZINC000001105362 570241741 /nfs/dbraw/zinc/24/17/41/570241741.db2.gz RBBBIVCVBJLFGP-AWQFTUOYSA-N 0 0 388.290 4.536 50 30 GJEARN Cc1sc2ncnc(SCC(=O)Nc3cc(Cl)ccc3C#N)c2c1C ZINC000006113464 570248516 /nfs/dbraw/zinc/24/85/16/570248516.db2.gz OMKZIDJTTYVSSW-UHFFFAOYSA-N 0 0 388.905 4.564 50 30 GJEARN C=CCNc1nc2c(cnn2-c2ccccc2)c(Nc2ccc(Cl)cc2)n1 ZINC000016890295 570249767 /nfs/dbraw/zinc/24/97/67/570249767.db2.gz SHAUQJDZPQOCQW-UHFFFAOYSA-N 0 0 376.851 4.810 50 30 GJEARN C=C(C)COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC ZINC000001192925 570251202 /nfs/dbraw/zinc/25/12/02/570251202.db2.gz MYANYVFDJHRAGW-YVLHZVERSA-N 0 0 383.831 4.648 50 30 GJEARN CCOC(=O)c1c(C)c(C)sc1NC=C1C(=O)CC[C@@H](c2ccccc2)C1=O ZINC000002141737 570275871 /nfs/dbraw/zinc/27/58/71/570275871.db2.gz NTEQKHCXWNMLDZ-WLSWZUKCSA-N 0 0 397.496 4.553 50 30 GJEARN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCc1ccc(C)cc1 ZINC000006155408 570277944 /nfs/dbraw/zinc/27/79/44/570277944.db2.gz RMKCULOPHUJGCP-RQZCQDPDSA-N 0 0 385.847 4.942 50 30 GJEARN Cc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)o1 ZINC000002203065 570278741 /nfs/dbraw/zinc/27/87/41/570278741.db2.gz FISYOVNORJFMDA-MTJSOVHGSA-N 0 0 375.424 4.542 50 30 GJEARN CCc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(C(C)C)cc3)NC2=O)cc1 ZINC000006168761 570279896 /nfs/dbraw/zinc/27/98/96/570279896.db2.gz ZOBVTAAHDWVZDL-BTVXTAIASA-N 0 0 379.529 4.537 50 30 GJEARN O=C(NC(Nc1ccc(F)c(F)c1)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000002306317 570281950 /nfs/dbraw/zinc/28/19/50/570281950.db2.gz CHRHBPTXJYFIGU-UHFFFAOYSA-N 0 0 398.253 4.628 50 30 GJEARN COc1ccc(-c2c3c(N)c(C#N)sc3nc3c2-c2ccccc2C3=O)cc1 ZINC000000688129 570291339 /nfs/dbraw/zinc/29/13/39/570291339.db2.gz MTJYZYSCYCRGMK-UHFFFAOYSA-N 0 0 383.432 4.637 50 30 GJEARN Cc1c(NC(=Nc2ccccc2)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000002697313 570295388 /nfs/dbraw/zinc/29/53/88/570295388.db2.gz YUNKLPJKPIZXGP-UHFFFAOYSA-N 0 0 397.482 4.696 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc2ccccc21 ZINC000002757296 570298787 /nfs/dbraw/zinc/29/87/87/570298787.db2.gz KSRRNAAIWZZHMB-JOCHJYFZSA-N 0 0 375.468 4.761 50 30 GJEARN CN(C)c1c(F)c(F)c(-c2c(F)c(F)c(N(C)C)c(F)c2F)c(F)c1F ZINC000002819967 570305042 /nfs/dbraw/zinc/30/50/42/570305042.db2.gz BXQQOLZARXBXTC-UHFFFAOYSA-N 0 0 384.270 4.598 50 30 GJEARN CC(C)(C)c1cc(C2=C(N)C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O ZINC000000638703 570341040 /nfs/dbraw/zinc/34/10/40/570341040.db2.gz GNDLCWUYBUYAER-UHFFFAOYSA-N 0 0 377.484 4.736 50 30 GJEARN N#Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 ZINC000006229813 570344681 /nfs/dbraw/zinc/34/46/81/570344681.db2.gz CEKHYDLAZRJUEC-UHFFFAOYSA-N 0 0 387.439 4.689 50 30 GJEARN N#Cc1ccccc1Cn1cc(C=NNc2nc3ccccc3[nH]2)c2ccccc21 ZINC000004092165 570357040 /nfs/dbraw/zinc/35/70/40/570357040.db2.gz AIQURJXZSAYBHI-VULFUBBASA-N 0 0 390.450 4.884 50 30 GJEARN O=C1c2ccccc2[C@H]2SCC(=NNc3ccccc3)c3ccsc3CN12 ZINC000004108882 570357627 /nfs/dbraw/zinc/35/76/27/570357627.db2.gz RHLYUSBCDWPBEO-MFTRDONSSA-N 0 0 391.521 4.966 50 30 GJEARN CCOC(=O)C(=NNc1ccccc1)c1csc(Nc2ccc(C)cc2)n1 ZINC000004159290 570360574 /nfs/dbraw/zinc/36/05/74/570360574.db2.gz IBMOVHOVJBNVIH-MOHJPFBDSA-N 0 0 380.473 4.574 50 30 GJEARN Cc1c(/C=C2/C[C@@]3(C)[C@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)CC2=O)cnn1C ZINC000118916358 570367297 /nfs/dbraw/zinc/36/72/97/570367297.db2.gz HGOFOKBAWUKDED-LYTAANLTSA-N 0 0 396.575 4.695 50 30 GJEARN CCOc1cc(C=NNc2nc3ccccc3s2)cc(Br)c1O ZINC000004611108 570387329 /nfs/dbraw/zinc/38/73/29/570387329.db2.gz BEUQMERLTOMYPO-GIJQJNRQSA-N 0 0 392.278 4.609 50 30 GJEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004702190 570394900 /nfs/dbraw/zinc/39/49/00/570394900.db2.gz RNHOPYLCDQMCHR-JOCHJYFZSA-N 0 0 390.458 4.741 50 30 GJEARN N#Cc1c2c(sc1-n1ncnc1-c1ccc(Br)cc1)CCCCC2 ZINC000005034130 570402008 /nfs/dbraw/zinc/40/20/08/570402008.db2.gz UZPHSCIPHXXZGG-UHFFFAOYSA-N 0 0 399.317 4.899 50 30 GJEARN O=[N+]([O-])c1ccc(NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000004748185 570402026 /nfs/dbraw/zinc/40/20/26/570402026.db2.gz MJTZPQBISXJJMC-HZHRSRAPSA-N 0 0 383.411 4.894 50 30 GJEARN CN(C)c1ccc(/C=C/C(=O)c2ccc(NC(=O)/C=C/c3ccco3)cc2)cc1 ZINC000004749468 570402526 /nfs/dbraw/zinc/40/25/26/570402526.db2.gz CLNMVBGTWLQMMT-AEQQXRABSA-N 0 0 386.451 4.894 50 30 GJEARN COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1cccc(F)c1 ZINC000004750729 570402695 /nfs/dbraw/zinc/40/26/95/570402695.db2.gz LCKCLJIDKCZHPN-OGYWWWNNSA-N 0 0 378.447 4.651 50 30 GJEARN COc1ccc2o/c(=N\c3cccc(C#N)c3)c(C(=O)Nc3ccccc3)cc2c1 ZINC000005125653 570421075 /nfs/dbraw/zinc/42/10/75/570421075.db2.gz LHGPZNLTJPUZOG-PNHLSOANSA-N 0 0 395.418 4.798 50 30 GJEARN CCO/N=C1/C[C@H](CC(C)C)Cc2nc(NC(=O)c3cccs3)sc21 ZINC000005194985 570431116 /nfs/dbraw/zinc/43/11/16/570431116.db2.gz YUJOWCJTYDCLPT-ZEFYERGUSA-N 0 0 377.535 4.806 50 30 GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000005409157 570438525 /nfs/dbraw/zinc/43/85/25/570438525.db2.gz KXDXBVSSTKBDQJ-NRFANRHFSA-N 0 0 387.410 4.917 50 30 GJEARN Cc1ccc(C2N=NC(=S)N2N=CC(Br)=Cc2ccccc2)cc1 ZINC000252394433 570442359 /nfs/dbraw/zinc/44/23/59/570442359.db2.gz KFZIVKCIXXEAON-QYLHAHPWSA-N 0 0 399.317 4.812 50 30 GJEARN Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc(O)ccc2Cl)S1 ZINC000005576982 570447412 /nfs/dbraw/zinc/44/74/12/570447412.db2.gz JMJNMVSKVOUNHE-NVNXTCNLSA-N 0 0 379.268 4.899 50 30 GJEARN Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC#N)ccc3c2=O)c1 ZINC000001915112 570448380 /nfs/dbraw/zinc/44/83/80/570448380.db2.gz IBHBRKZJQLCDRB-UHFFFAOYSA-N 0 0 375.302 4.815 50 30 GJEARN C#CCN1CCC[C@H]1C(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1 ZINC000072282453 570471861 /nfs/dbraw/zinc/47/18/61/570471861.db2.gz GWOQTWQVQZFYSZ-ZDUSSCGKSA-N 0 0 399.566 4.636 50 30 GJEARN CCOC(=O)c1cc(-c2ccccc2)sc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000006541754 570472213 /nfs/dbraw/zinc/47/22/13/570472213.db2.gz DTDWNHMYLHCRQH-UHFFFAOYSA-N 0 0 397.496 4.846 50 30 GJEARN Cc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CC(C)C)C1=O)OCO2 ZINC000252590673 570478414 /nfs/dbraw/zinc/47/84/14/570478414.db2.gz AUHNFOBEHGKKRP-YUUPNMBNSA-N 0 0 394.496 4.984 50 30 GJEARN N#Cc1ccccc1OCC(=O)Oc1ccc(-c2nc3ccccc3s2)cc1 ZINC000006589247 570485631 /nfs/dbraw/zinc/48/56/31/570485631.db2.gz AOCXGPBOSBUPMR-UHFFFAOYSA-N 0 0 386.432 4.819 50 30 GJEARN CN(Cc1ccc(Cl)s1)C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000006589085 570486611 /nfs/dbraw/zinc/48/66/11/570486611.db2.gz WEOKVNHMPLEQQL-UHFFFAOYSA-N 0 0 396.899 4.978 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 ZINC000005175598 570493443 /nfs/dbraw/zinc/49/34/43/570493443.db2.gz SXZJYIWFHUSOGE-JOCHJYFZSA-N 0 0 376.456 4.555 50 30 GJEARN O=C1C[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000006819486 570495527 /nfs/dbraw/zinc/49/55/27/570495527.db2.gz LOVQJKOPYRPUKU-DOMZBBRYSA-N 0 0 386.278 4.998 50 30 GJEARN O=C1C[C@H](c2c(F)cccc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000006819941 570495756 /nfs/dbraw/zinc/49/57/56/570495756.db2.gz SUIIIZVBPOGQSX-WDEREUQCSA-N 0 0 375.852 4.545 50 30 GJEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000005918179 570500747 /nfs/dbraw/zinc/50/07/47/570500747.db2.gz IMIKSAMUOQGTFL-NRFANRHFSA-N 0 0 394.421 4.571 50 30 GJEARN C=CCNC(=O)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1 ZINC000064669435 570514727 /nfs/dbraw/zinc/51/47/27/570514727.db2.gz OVCRZDDSXBZPMJ-UHFFFAOYSA-N 0 0 379.435 4.980 50 30 GJEARN N#C[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)c1cc(-c2cccc(Cl)c2)n[nH]1 ZINC000072304574 570515417 /nfs/dbraw/zinc/51/54/17/570515417.db2.gz FHAONAAMVZNQRO-GHTZIAJQSA-N 0 0 390.874 4.642 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000009012884 570546456 /nfs/dbraw/zinc/54/64/56/570546456.db2.gz LTDWADOTRLUDQJ-FQEVSTJZSA-N 0 0 381.447 4.984 50 30 GJEARN N#Cc1c(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 ZINC000004321571 570558428 /nfs/dbraw/zinc/55/84/28/570558428.db2.gz GQZPBJLJZMGLNI-UHFFFAOYSA-N 0 0 399.585 4.528 50 30 GJEARN CC[C@@H](C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1)c1ccccc1 ZINC000006734903 570558910 /nfs/dbraw/zinc/55/89/10/570558910.db2.gz ZCQOMHVQWLUNEX-QGZVFWFLSA-N 0 0 394.525 4.834 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(N(CC)CC)cc2)C[C@H]1c1cccs1 ZINC000225509726 570581915 /nfs/dbraw/zinc/58/19/15/570581915.db2.gz SSNPGHCRNIYLNL-UGKGYDQZSA-N 0 0 397.540 4.914 50 30 GJEARN C=CCc1cccc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1O ZINC000005393552 570584499 /nfs/dbraw/zinc/58/44/99/570584499.db2.gz JVRDWXLQMXCXCF-IBGZPJMESA-N 0 0 392.484 4.588 50 30 GJEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)Nc1cccc(Cl)c1 ZINC000005421193 570589886 /nfs/dbraw/zinc/58/98/86/570589886.db2.gz WLHPJFKNQFMUCM-UHFFFAOYSA-N 0 0 398.850 4.619 50 30 GJEARN CCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(C)=O ZINC000003170649 570596065 /nfs/dbraw/zinc/59/60/65/570596065.db2.gz QFGBSUWRGUNZHZ-DEDYPNTBSA-N 0 0 394.858 4.728 50 30 GJEARN N#Cc1c2c(sc1NC(=O)CCCc1nc(-c3ccccc3)no1)CCCC2 ZINC000033000064 570617347 /nfs/dbraw/zinc/61/73/47/570617347.db2.gz JSCZVXYKOMCNNE-UHFFFAOYSA-N 0 0 392.484 4.510 50 30 GJEARN CCN(CC)c1ccc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)o1 ZINC000005509578 570618670 /nfs/dbraw/zinc/61/86/70/570618670.db2.gz IFLWDRCSAAJAID-RVDMUPIBSA-N 0 0 375.881 4.671 50 30 GJEARN Cn1nccc1C(=O)/C=C\c1ccc(COc2c(Cl)cccc2Cl)o1 ZINC000006827519 570625928 /nfs/dbraw/zinc/62/59/28/570625928.db2.gz LMYBHDCSAATYRG-FPLPWBNLSA-N 0 0 377.227 4.795 50 30 GJEARN Cn1nccc1C(=O)/C=C\c1ccc(COc2ccc(Cl)c(Cl)c2)o1 ZINC000006827523 570625933 /nfs/dbraw/zinc/62/59/33/570625933.db2.gz BXZDIOINIBJJDU-ALCCZGGFSA-N 0 0 377.227 4.795 50 30 GJEARN Cn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3ccc(F)cc3Cl)o2)n1 ZINC000006827987 570626071 /nfs/dbraw/zinc/62/60/71/570626071.db2.gz MWXCOUTWNVRFJE-AATRIKPKSA-N 0 0 395.217 4.934 50 30 GJEARN CCn1cc(/C=N/N=C2\CC[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]23C)cn1 ZINC000226414439 570643842 /nfs/dbraw/zinc/64/38/42/570643842.db2.gz GRGPFDIQHWNPSQ-JQPWZSEQSA-N 0 0 390.531 4.940 50 30 GJEARN CCc1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)cc1 ZINC000013680694 570668107 /nfs/dbraw/zinc/66/81/07/570668107.db2.gz IDUFIOUOTKSXCD-NDENLUEZSA-N 0 0 380.440 4.586 50 30 GJEARN COc1ccc(C(F)(F)F)cc1NC(=O)C(C)(C(F)(F)F)C(F)(F)F ZINC000003124584 570676824 /nfs/dbraw/zinc/67/68/24/570676824.db2.gz TXEPFCLKQFJJCG-UHFFFAOYSA-N 0 0 383.210 4.783 50 30 GJEARN Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n1 ZINC000005642481 570678397 /nfs/dbraw/zinc/67/83/97/570678397.db2.gz VIIILCVKYRZNQQ-CQSZACIVSA-N 0 0 394.525 4.813 50 30 GJEARN CCOc1c(/C=C2\S/C(=N\c3ccccc3)N(CC)C2=O)cccc1OC ZINC000012630529 570692881 /nfs/dbraw/zinc/69/28/81/570692881.db2.gz USXLJBMISDEVEQ-DGPABIPKSA-N 0 0 382.485 4.718 50 30 GJEARN Cc1ccc2c(ncc(C(=O)N3CCCC[C@H]3C)c2Nc2cccc(C#N)c2)n1 ZINC000065114510 570699407 /nfs/dbraw/zinc/69/94/07/570699407.db2.gz PIZQUPBGWQBCPF-MRXNPFEDSA-N 0 0 385.471 4.568 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc31)N[C@H]2c1ccc(O)c(O)c1 ZINC000000885440 570705581 /nfs/dbraw/zinc/70/55/81/570705581.db2.gz PTEANTCCUVBVHX-QHCPKHFHSA-N 0 0 386.451 4.956 50 30 GJEARN Cn1cc(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3Cl)o2)cn1 ZINC000006925526 570709034 /nfs/dbraw/zinc/70/90/34/570709034.db2.gz JGNCYZZZIGUYHO-BQYQJAHWSA-N 0 0 377.227 4.795 50 30 GJEARN CC(Nc1cccc(OC(F)(F)C(F)F)c1)=C1C(=O)c2ccccc2C1=O ZINC000252463557 570727795 /nfs/dbraw/zinc/72/77/95/570727795.db2.gz CNJJHJWKNIFEHZ-UHFFFAOYSA-N 0 0 379.309 4.711 50 30 GJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(Br)c3)sc2C1 ZINC000000993924 570744148 /nfs/dbraw/zinc/74/41/48/570744148.db2.gz IYGFYQAAUZVGPL-JTQLQIEISA-N 0 0 375.291 4.759 50 30 GJEARN O=[N+]([O-])c1ccc(Cl)c(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c1 ZINC000003150441 570753053 /nfs/dbraw/zinc/75/30/53/570753053.db2.gz PFMZOXXUWVPZKD-FRKPEAEDSA-N 0 0 384.573 4.670 50 30 GJEARN COc1ccc(C(=O)/C=C\c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1 ZINC000013646048 570766041 /nfs/dbraw/zinc/76/60/41/570766041.db2.gz WRQOVZPNXDOQKF-TVPGTPATSA-N 0 0 375.399 4.983 50 30 GJEARN Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000101113967 570814164 /nfs/dbraw/zinc/81/41/64/570814164.db2.gz PAUWAWDGHMBVJO-GZTJUZNOSA-N 0 0 396.903 4.870 50 30 GJEARN Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@H]1[C@H](c1ccc(OCC#N)cc1)N2 ZINC000004675448 570821114 /nfs/dbraw/zinc/82/11/14/570821114.db2.gz YIMVLTTYVHYBNO-OPYAIIAOSA-N 0 0 375.428 4.941 50 30 GJEARN Cc1ccc(C[C@H](C#N)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 ZINC000120794719 570833623 /nfs/dbraw/zinc/83/36/23/570833623.db2.gz KVVITTADFRSQAS-CYBMUJFWSA-N 0 0 396.825 4.937 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3cccc(F)c3)[C@@H]1CC2 ZINC000004521017 570839426 /nfs/dbraw/zinc/83/94/26/570839426.db2.gz BKGCBQQOVSYANO-MYMPAYHZSA-N 0 0 378.447 4.651 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3cccc(F)c3)[C@H]1CC2 ZINC000004521019 570839479 /nfs/dbraw/zinc/83/94/79/570839479.db2.gz BKGCBQQOVSYANO-HQMQNYOWSA-N 0 0 378.447 4.651 50 30 GJEARN N#Cc1c2c(sc1NC(=O)CSc1ncnc3ccccc31)CCCCC2 ZINC000003244971 570840783 /nfs/dbraw/zinc/84/07/83/570840783.db2.gz JOCGLVMQAPDOKF-UHFFFAOYSA-N 0 0 394.525 4.563 50 30 GJEARN C[C@H](NCC(=O)Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1Cl ZINC000032819873 570841515 /nfs/dbraw/zinc/84/15/15/570841515.db2.gz FETPKXDUWUBGAU-NSHDSACASA-N 0 0 391.258 4.982 50 30 GJEARN O=C1N/C(=N/N=C(\Cc2ccccc2)c2ccccc2)S[C@@H]1c1ccccc1 ZINC000033247036 570857601 /nfs/dbraw/zinc/85/76/01/570857601.db2.gz WZBSNTFNJNRRLN-APWMPYESSA-N 0 0 385.492 4.594 50 30 GJEARN C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1ccc(F)cc1 ZINC000003406233 570864860 /nfs/dbraw/zinc/86/48/60/570864860.db2.gz YJTVKGPITJJNNF-UHFFFAOYSA-N 0 0 397.475 4.774 50 30 GJEARN COc1ccc2c(c1)CC[C@@H]1C2=NN(/C(C)=C\C(C)=O)[C@H]1c1ccccc1F ZINC000103916124 570890389 /nfs/dbraw/zinc/89/03/89/570890389.db2.gz CIPREOLHTBZXJC-AUFZPXFNSA-N 0 0 378.447 4.651 50 30 GJEARN CCC(NN=c1[nH]c2ccccc2c2ccccc21)=C1C(=O)CC(C)(C)CC1=O ZINC000104124784 570895734 /nfs/dbraw/zinc/89/57/34/570895734.db2.gz YIWFGKYCOHLQHI-UHFFFAOYSA-N 0 0 387.483 4.927 50 30 GJEARN N#Cc1ccc(Cl)cc1NC(=O)CN(Cc1ccco1)Cc1cccs1 ZINC000007580368 570920927 /nfs/dbraw/zinc/92/09/27/570920927.db2.gz JJPZTXODMJPNSV-UHFFFAOYSA-N 0 0 385.876 4.507 50 30 GJEARN CCN([C@H](C)c1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000032932914 570946057 /nfs/dbraw/zinc/94/60/57/570946057.db2.gz PGHDDIPSOFKHRP-GFCCVEGCSA-N 0 0 383.300 4.637 50 30 GJEARN Cc1ccc(C[C@@H](C#N)Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1 ZINC000060707074 570969637 /nfs/dbraw/zinc/96/96/37/570969637.db2.gz KVVITTADFRSQAS-ZDUSSCGKSA-N 0 0 396.825 4.937 50 30 GJEARN COc1ccc(C(=O)C=CNc2ccccc2C(=O)c2ccccc2)cc1OC ZINC000044843616 570980238 /nfs/dbraw/zinc/98/02/38/570980238.db2.gz JUSTZSZTIKHPKR-CCEZHUSRSA-N 0 0 387.435 4.743 50 30 GJEARN Cc1cccc(C)c1NC(=O)O/N=C1/c2ccccc2N(c2ccccc2)C1=O ZINC000001403291 570982143 /nfs/dbraw/zinc/98/21/43/570982143.db2.gz VYCRUHSYKOUCHZ-DAFNUICNSA-N 0 0 385.423 4.935 50 30 GJEARN CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1 ZINC000044973484 570985097 /nfs/dbraw/zinc/98/50/97/570985097.db2.gz RSUGNIJRZKUJOE-MRXNPFEDSA-N 0 0 394.544 4.762 50 30 GJEARN Cc1sc(NC(=O)/C=C\c2ccc([N+](=O)[O-])o2)c(C#N)c1-c1ccccc1 ZINC000033332746 570988426 /nfs/dbraw/zinc/98/84/26/570988426.db2.gz FFLFWZBWKUBEKL-CLFYSBASSA-N 0 0 379.397 4.748 50 30 GJEARN CCOC(=O)c1sc(NC(=O)/C=C\c2ccc(C(C)C)cc2)c(C#N)c1C ZINC000033334507 570989440 /nfs/dbraw/zinc/98/94/40/570989440.db2.gz RSUBLZRANJCXNW-FLIBITNWSA-N 0 0 382.485 4.880 50 30 GJEARN Cc1ccc(NC(=NCc2ccncc2)NC(=O)c2ccccc2Cl)cc1C ZINC000045940508 571001817 /nfs/dbraw/zinc/00/18/17/571001817.db2.gz VVEPSWJMLWUKLU-UHFFFAOYSA-N 0 0 392.890 4.559 50 30 GJEARN COc1cccc(/C=C2/SC(=Nc3ccccc3)N(CC(C)C)C2=O)c1OC ZINC000252610356 571009554 /nfs/dbraw/zinc/00/95/54/571009554.db2.gz IAWWAJOHDYMCMW-LRSFCCPYSA-N 0 0 396.512 4.964 50 30 GJEARN CC(=O)c1ccc(Oc2cc(C)nc(SCc3cccc(C#N)c3)n2)cc1 ZINC000037511202 571021514 /nfs/dbraw/zinc/02/15/14/571021514.db2.gz CSHSFNFHQUZJHR-UHFFFAOYSA-N 0 0 375.453 4.944 50 30 GJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000019638902 571022303 /nfs/dbraw/zinc/02/23/03/571022303.db2.gz NQNCFIHPJIKZID-SFHVURJKSA-N 0 0 393.405 4.625 50 30 GJEARN Oc1ccc(CN=Nc2nc(-c3ccccc3Cl)nc3ccccc32)c(O)c1 ZINC000252620103 571025689 /nfs/dbraw/zinc/02/56/89/571025689.db2.gz LXLJEJZHQAYOKY-UHFFFAOYSA-N 0 0 390.830 4.807 50 30 GJEARN N#Cc1ccc(COC(=O)COc2ccc(C3SCCCS3)cc2)cc1 ZINC000007737886 571029654 /nfs/dbraw/zinc/02/96/54/571029654.db2.gz UOYMBMZJIGMXCS-UHFFFAOYSA-N 0 0 385.510 4.549 50 30 GJEARN C=CCON=C(C)c1c(O)c(CC)c(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000252622421 571034005 /nfs/dbraw/zinc/03/40/05/571034005.db2.gz NUXWNNUAPDEWOZ-UHFFFAOYSA-N 0 0 388.467 4.699 50 30 GJEARN C=CCn1c(C)cc(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)c1C ZINC000007781238 571038756 /nfs/dbraw/zinc/03/87/56/571038756.db2.gz IPGXRMBCCLHZPM-UHFFFAOYSA-N 0 0 393.434 4.860 50 30 GJEARN COCCCn1c(SCc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1 ZINC000011488612 571048567 /nfs/dbraw/zinc/04/85/67/571048567.db2.gz DXNBCWBRXKGDDO-UHFFFAOYSA-N 0 0 398.919 4.799 50 30 GJEARN O=C(COC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1ccccc1 ZINC000328592450 231045988 /nfs/dbraw/zinc/04/59/88/231045988.db2.gz MOTTVQFDOUIUBU-NRFANRHFSA-N 0 0 388.423 4.564 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 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/nfs/dbraw/zinc/28/13/41/570281341.db2.gz UKGHSEHTZKQYMB-PCLIKHOPSA-N 0 0 382.467 4.674 50 30 GJEARN C=CCN(C)C(=O)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1 ZINC000023324210 570286639 /nfs/dbraw/zinc/28/66/39/570286639.db2.gz YGVYGUILNCUCNZ-UHFFFAOYSA-N 0 0 385.389 4.816 50 30 GJEARN COc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000002506499 570289190 /nfs/dbraw/zinc/28/91/90/570289190.db2.gz JQVCMOZKUPALKO-HZHRSRAPSA-N 0 0 391.496 4.595 50 30 GJEARN C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3C)N=C2C)cc1OCC ZINC000023402570 570300442 /nfs/dbraw/zinc/30/04/42/570300442.db2.gz JLKTVWZOVIIHBJ-ZHZULCJRSA-N 0 0 388.467 4.520 50 30 GJEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000006187405 570318211 /nfs/dbraw/zinc/31/82/11/570318211.db2.gz VGAWRLKHWJBDBC-QFIPXVFZSA-N 0 0 398.462 4.536 50 30 GJEARN O=C(NC(OCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000003138654 570330707 /nfs/dbraw/zinc/33/07/07/570330707.db2.gz CPHPCFOAQXGDJZ-UHFFFAOYSA-N 0 0 395.274 4.593 50 30 GJEARN CCCN(CCC)c1ccc(C=NN2C(=S)N=NC2c2ccccc2)cc1 ZINC000003207814 570332647 /nfs/dbraw/zinc/33/26/47/570332647.db2.gz FVICKMMHSXZMOQ-CJLVFECKSA-N 0 0 379.533 4.742 50 30 GJEARN CCc1ccccc1-n1c(C)cc(/C=N/NC(=S)Nc2ccccc2)c1C ZINC000004090200 570357086 /nfs/dbraw/zinc/35/70/86/570357086.db2.gz IHSMPLWIQKSQAJ-HZHRSRAPSA-N 0 0 376.529 4.977 50 30 GJEARN Cc1c(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)CC2=O)cnn1C ZINC000118916357 570367366 /nfs/dbraw/zinc/36/73/66/570367366.db2.gz HGOFOKBAWUKDED-FHVOJRSXSA-N 0 0 396.575 4.695 50 30 GJEARN Cc1ccc(/C=N/N2C(=O)/C(=C/c3ccccc3Cl)N=C2c2ccccc2)o1 ZINC000004693543 570393834 /nfs/dbraw/zinc/39/38/34/570393834.db2.gz PKFKDQBJTWYYHL-IPAMUDLHSA-N 0 0 389.842 4.905 50 30 GJEARN CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)cc2Cl)cc1 ZINC000004819472 570408557 /nfs/dbraw/zinc/40/85/57/570408557.db2.gz YSARIAKHKFOHKE-JAIQZWGSSA-N 0 0 385.316 4.603 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000004855384 570412702 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4.575 50 30 fda GJEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3 ZINC000000985752 212099746 /nfs/dbraw/zinc/09/97/46/212099746.db2.gz QIYSXTQYYRTDJY-UHFFFAOYSA-N 0 0 398.553 4.967 50 30 GJEARN C=CCn1c(=O)c2c3c(sc2nc1SCc1cccc(F)c1)CCCC3 ZINC000000731848 212099434 /nfs/dbraw/zinc/09/94/34/212099434.db2.gz FPXLHFWRKNMMHN-UHFFFAOYSA-N 0 0 386.517 4.954 50 30 GJEARN OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000001642315 212101021 /nfs/dbraw/zinc/10/10/21/212101021.db2.gz CPXHDGJIYPGMMZ-UHFFFAOYSA-N 0 0 390.482 4.862 50 30 GJEARN C=CCn1c(SCCOc2cccc(C)c2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000007016458 212082785 /nfs/dbraw/zinc/08/27/85/212082785.db2.gz ZBZLWIXFUATACK-UHFFFAOYSA-N 0 0 396.472 4.519 50 30 GJEARN C=CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1Cl ZINC000006490406 212081909 /nfs/dbraw/zinc/08/19/09/212081909.db2.gz UXKWANRZIAARMF-LGMDPLHJSA-N 0 0 390.936 4.637 50 30 GJEARN C=CCN(c1ccccc1)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 ZINC000003742111 212077824 /nfs/dbraw/zinc/07/78/24/212077824.db2.gz JPLMOBFYXQZXAX-HSZRJFAPSA-N 0 0 386.451 4.788 50 30 GJEARN C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C)C3 ZINC000004334466 206227552 /nfs/dbraw/zinc/22/75/52/206227552.db2.gz QHXMNIYIFYHAIM-CQSZACIVSA-N 0 0 382.554 4.909 50 30 GJEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1cc(C)n(-c2ccnn2C(C)C)c1C ZINC000008720754 206243867 /nfs/dbraw/zinc/24/38/67/206243867.db2.gz QWGLQJGDUIXPTR-QFIPXVFZSA-N 0 0 389.503 4.624 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1OC ZINC000016196194 206247383 /nfs/dbraw/zinc/24/73/83/206247383.db2.gz ISGPFCCARCUJCG-UYRXBGFRSA-N 0 0 397.521 4.661 50 30 GJEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C)C3 ZINC000002293654 206249299 /nfs/dbraw/zinc/24/92/99/206249299.db2.gz HVDJXWVYUZBSHB-CYBMUJFWSA-N 0 0 398.553 4.859 50 30 GJEARN C#CCSc1nc2c(c(=O)n1CC(=C)C)C1(CCCCC1)Cc1ccccc1-2 ZINC000002295907 206249475 /nfs/dbraw/zinc/24/94/75/206249475.db2.gz MXBNAUPTROVQIX-UHFFFAOYSA-N 0 0 390.552 4.970 50 30 GJEARN Cc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2C)=C(Cl)C1=O ZINC000002143471 206249593 /nfs/dbraw/zinc/24/95/93/206249593.db2.gz NXMADLXBVOWJTB-UHFFFAOYSA-N 0 0 387.266 4.880 50 30 GJEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2C1 ZINC000001413061 206379288 /nfs/dbraw/zinc/37/92/88/206379288.db2.gz JMOKCAZNCATAPL-CYBMUJFWSA-N 0 0 383.473 4.931 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000005491405 206614741 /nfs/dbraw/zinc/61/47/41/206614741.db2.gz UGNIZNQPFHZVHH-OAQYLSRUSA-N 0 0 387.410 4.604 50 30 GJEARN CCOc1cc(C=NNc2ccc(C)cc2)c(Br)cc1OCC#N ZINC000006402481 206650713 /nfs/dbraw/zinc/65/07/13/206650713.db2.gz RWNVVSRUPLJRNP-CIAFOILYSA-N 0 0 388.265 4.505 50 30 GJEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1 ZINC000006813194 206682854 /nfs/dbraw/zinc/68/28/54/206682854.db2.gz HWAJTHVIOJBZGH-LJQANCHMSA-N 0 0 390.464 4.543 50 30 GJEARN CCN(Cc1ccc(OCc2cccs2)c(OC)c1)c1ncccc1C#N ZINC000014071387 207009127 /nfs/dbraw/zinc/00/91/27/207009127.db2.gz RJHMCCAUFMPOJK-UHFFFAOYSA-N 0 0 379.485 4.629 50 30 GJEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000016741559 207076775 /nfs/dbraw/zinc/07/67/75/207076775.db2.gz BFYBZDFNKWTPME-UHFFFAOYSA-N 0 0 399.281 4.847 50 30 GJEARN Cc1[nH]nc2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018197868 207095100 /nfs/dbraw/zinc/09/51/00/207095100.db2.gz XRPWLXJJNIIMPS-DJJJIMSYSA-N 0 0 379.847 4.923 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 ZINC000018277021 207097926 /nfs/dbraw/zinc/09/79/26/207097926.db2.gz RXOPBBZMUKDESO-JOCHJYFZSA-N 0 0 378.447 4.989 50 30 GJEARN Cc1ccc(N2C(=O)/C(=C\C(=O)c3c[nH]c4ccccc43)SC2=S)cc1C ZINC000077024389 208036361 /nfs/dbraw/zinc/03/63/61/208036361.db2.gz ZZYOCYAEBAEKMV-VXLYETTFSA-N 0 0 392.505 4.916 50 30 GJEARN COc1cccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 ZINC000100007473 208369361 /nfs/dbraw/zinc/36/93/61/208369361.db2.gz DYMPFKAJGNBRJR-FQEVSTJZSA-N 0 0 398.499 4.554 50 30 GJEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(=O)OCCOC)cc2)c1 ZINC000001895666 208498986 /nfs/dbraw/zinc/49/89/86/208498986.db2.gz RJOLMOXJNKMTBQ-UHFFFAOYSA-N 0 0 396.487 4.580 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(C=Cc2ccc(N(C)C)cc2)C[C@@H]1c1ccccc1 ZINC000005446670 208671777 /nfs/dbraw/zinc/67/17/77/208671777.db2.gz ZDGOXDDEKRMVBJ-NJPUHTLHSA-N 0 0 389.495 4.628 50 30 GJEARN CC1(C)Cc2c(C#N)c(NCc3ccc(Br)cc3)sc2CO1 ZINC000002453380 220535439 /nfs/dbraw/zinc/53/54/39/220535439.db2.gz QEEHKENGFFOCQB-UHFFFAOYSA-N 0 0 377.307 4.846 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc2c(c1)OCO2 ZINC000003102154 220603425 /nfs/dbraw/zinc/60/34/25/220603425.db2.gz IXXJMHOKVFVBBL-QGZVFWFLSA-N 0 0 389.451 4.579 50 30 GJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc4ccccc4o3)sc2C1 ZINC000004334918 220708715 /nfs/dbraw/zinc/70/87/15/220708715.db2.gz GNHGERZVTLLYOC-LLVKDONJSA-N 0 0 383.498 4.617 50 30 GJEARN C/N=C1\S/C(=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)C(=O)N1C ZINC000004687822 220748825 /nfs/dbraw/zinc/74/88/25/220748825.db2.gz FUMRSZJYBVUKMO-SASMBBMYSA-N 0 0 375.497 4.530 50 30 GJEARN COc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCCO4)cc1 ZINC000004794499 220765701 /nfs/dbraw/zinc/76/57/01/220765701.db2.gz OFGWVCYNRCAZNO-JOCHJYFZSA-N 0 0 391.467 4.667 50 30 GJEARN C[C@H](SCc1ccc(C#N)cc1)c1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3 ZINC000007717686 221007494 /nfs/dbraw/zinc/00/74/94/221007494.db2.gz IMKRZZGPECDNIB-STQMWFEESA-N 0 0 395.553 4.975 50 30 GJEARN CCOc1cc(C#N)ccc1O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000007509164 221000071 /nfs/dbraw/zinc/00/00/71/221000071.db2.gz DPVHVOAQQGPLGN-QFIPXVFZSA-N 0 0 390.414 4.855 50 30 GJEARN C[C@@H](Oc1ccccc1)c1nc2ccccc2n1CC(=O)Nc1cccc(C#N)c1 ZINC000007985775 221018780 /nfs/dbraw/zinc/01/87/80/221018780.db2.gz GXNCGDLQCKSJLY-QGZVFWFLSA-N 0 0 396.450 4.687 50 30 GJEARN O=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1nc2ccccc2s1 ZINC000011331987 221115126 /nfs/dbraw/zinc/11/51/26/221115126.db2.gz RICUASYLZCZZRH-CMDGGOBGSA-N 0 0 376.359 4.693 50 30 GJEARN Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)no2)cc1F ZINC000012062461 221146190 /nfs/dbraw/zinc/14/61/90/221146190.db2.gz HEGGDOQCWMBXOU-UHFFFAOYSA-N 0 0 381.432 4.853 50 30 GJEARN Cc1ccc(NC(=O)CSc2nc(-c3ccco3)ccc2C#N)cc1Cl ZINC000012250986 221173593 /nfs/dbraw/zinc/17/35/93/221173593.db2.gz NJGKGJZEODDXKI-UHFFFAOYSA-N 0 0 383.860 4.906 50 30 GJEARN COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000012760744 221227768 /nfs/dbraw/zinc/22/77/68/221227768.db2.gz GOTVTYMTPBKLCO-NRFANRHFSA-N 0 0 397.906 4.776 50 30 GJEARN Cc1sc2nc(CN3CCCCC3)nc(Oc3ccccc3C#N)c2c1C ZINC000012873647 221240336 /nfs/dbraw/zinc/24/03/36/221240336.db2.gz RCOGGRIFGVMOSX-UHFFFAOYSA-N 0 0 378.501 4.958 50 30 GJEARN CC[C@@H]1c2c([nH]n(-c3ccccc3)c2=O)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000018199802 221389781 /nfs/dbraw/zinc/38/97/81/221389781.db2.gz BGWRWLRZVZCMNS-HIFRSBDPSA-N 0 0 391.496 4.547 50 30 GJEARN N#Cc1c(N)nc(-c2ccc(Br)cc2)cc1-c1cccc([N+](=O)[O-])c1 ZINC000019832471 221458158 /nfs/dbraw/zinc/45/81/58/221458158.db2.gz NFRJMNSDLUGHSS-UHFFFAOYSA-N 0 0 395.216 4.540 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(C)c(Cl)c1 ZINC000020109972 221473244 /nfs/dbraw/zinc/47/32/44/221473244.db2.gz TWFKOTXXISPGKI-IBGZPJMESA-N 0 0 393.870 4.780 50 30 GJEARN CCn1c(-c2ccc(Cl)cc2)nn(CN(CCC#N)CC(C)C)c1=S ZINC000057099852 222028257 /nfs/dbraw/zinc/02/82/57/222028257.db2.gz YDRTXJKMWPKFQA-UHFFFAOYSA-N 0 0 377.945 4.584 50 30 GJEARN COc1ccc(O[C@@H](C)C(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)cc1 ZINC000066037420 222136338 /nfs/dbraw/zinc/13/63/38/222136338.db2.gz JHPNVKRHLXMOHQ-INIZCTEOSA-N 0 0 388.423 4.765 50 30 GJEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000100259655 222458907 /nfs/dbraw/zinc/45/89/07/222458907.db2.gz CKWRBIRUEPSFAA-PKEPYMRNSA-N 0 0 395.528 4.775 50 30 GJEARN CC(=O)[C@@H]1[C@@H](c2ccc(OC(C)C)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000036006896 518210112 /nfs/dbraw/zinc/21/01/12/518210112.db2.gz WTCVWOQOQLSCBX-WXFUMESZSA-N 0 0 397.478 4.590 50 30 GJEARN C#CC[C@@H](NC(=O)Nc1cccc(Cn2ccnc2C(C)C)c1)c1ccccc1 ZINC000095441694 518339230 /nfs/dbraw/zinc/33/92/30/518339230.db2.gz QJJMPEAPJQHGRG-JOCHJYFZSA-N 0 0 386.499 4.941 50 30 GJEARN C#CCSc1nccc(-c2sc(COc3ccccc3Cl)nc2C)n1 ZINC000004394476 518339985 /nfs/dbraw/zinc/33/99/85/518339985.db2.gz UTMQEKJQMHIIQZ-UHFFFAOYSA-N 0 0 387.917 4.866 50 30 GJEARN C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1 ZINC000016788660 518640969 /nfs/dbraw/zinc/64/09/69/518640969.db2.gz GJOXGLQIXGNAKD-UHFFFAOYSA-N 0 0 384.892 4.545 50 30 GJEARN C=CC/N=c1/scc(-c2ccc(Cl)cc2)n1NC(=O)Nc1ccccc1 ZINC000100396444 518684792 /nfs/dbraw/zinc/68/47/92/518684792.db2.gz NWVVROBQEIHSIO-XUTLUUPISA-N 0 0 384.892 4.732 50 30 GJEARN C=CCCC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 ZINC000012612044 518692565 /nfs/dbraw/zinc/69/25/65/518692565.db2.gz DTHYKLLTPKDEDZ-LJQANCHMSA-N 0 0 380.463 4.636 50 30 GJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3cccc(F)c3)cc2F)n1 ZINC000034713326 518946599 /nfs/dbraw/zinc/94/65/99/518946599.db2.gz FHOCCRNEVFXFKZ-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1 ZINC000002128754 519012462 /nfs/dbraw/zinc/01/24/62/519012462.db2.gz OVGCAVFMLJGGTQ-DKOVKCOZSA-N 0 0 388.511 4.587 50 30 biogenic GJEARN C=CCOc1ccc(C(=O)N(Cc2ccco2)Cc2ccc(OC)cc2)cc1 ZINC000009204883 519025068 /nfs/dbraw/zinc/02/50/68/519025068.db2.gz QLQFNSLSZCZXIY-UHFFFAOYSA-N 0 0 377.440 4.696 50 30 GJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2cccc(Cl)c2)cc1 ZINC000065331188 519044728 /nfs/dbraw/zinc/04/47/28/519044728.db2.gz GCNPBEPCXTZMNC-SFHVURJKSA-N 0 0 379.847 4.565 50 30 GJEARN C=CCOc1cccc2c1cc(C(=O)N[C@H](C)CC)n2Cc1cccc(F)c1 ZINC000035912899 519063965 /nfs/dbraw/zinc/06/39/65/519063965.db2.gz DJIBETTZCDJYMD-MRXNPFEDSA-N 0 0 380.463 4.922 50 30 GJEARN C=CCOc1ccccc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000055292256 519070621 /nfs/dbraw/zinc/07/06/21/519070621.db2.gz CFABMAAWTPNUGP-UHFFFAOYSA-N 0 0 376.422 4.592 50 30 GJEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3ccc(Cl)cc3)cs2)c1C ZINC000033019226 519123158 /nfs/dbraw/zinc/12/31/58/519123158.db2.gz YCMCJUMEVKRYSC-UHFFFAOYSA-N 0 0 386.908 4.509 50 30 GJEARN C=CCn1c(C)nnc1S[C@@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1 ZINC000022377746 519174239 /nfs/dbraw/zinc/17/42/39/519174239.db2.gz ZYNUFHZYYPFRAH-JTQLQIEISA-N 0 0 395.410 4.695 50 30 GJEARN C=CCn1c(COc2ccccc2F)nnc1SC/C=C\c1ccccc1 ZINC000096499375 519188529 /nfs/dbraw/zinc/18/85/29/519188529.db2.gz NQMXCYZZHKQKLY-FLIBITNWSA-N 0 0 381.476 4.988 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccccc1C ZINC000002205458 519210627 /nfs/dbraw/zinc/21/06/27/519210627.db2.gz SNWAJBAXTJZIAL-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cccc(Cl)c1 ZINC000005478044 519215889 /nfs/dbraw/zinc/21/58/89/519215889.db2.gz YKUYIAKWHZRAQF-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(F)cc1 ZINC000002217271 519215946 /nfs/dbraw/zinc/21/59/46/519215946.db2.gz AAWUNGPDZNDRID-UHFFFAOYSA-N 0 0 396.491 4.618 50 30 GJEARN CCCC(NCCc1c(C)[nH]c2ccc(C)cc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100140039 519884904 /nfs/dbraw/zinc/88/49/04/519884904.db2.gz YVVLHKUNBMLENZ-UHFFFAOYSA-N 0 0 380.532 4.929 50 30 GJEARN CCCCCCCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1 ZINC000102309930 520053213 /nfs/dbraw/zinc/05/32/13/520053213.db2.gz HQLAXFVZYLUZGB-UHFFFAOYSA-N 0 0 394.563 4.755 50 30 GJEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C)C1 ZINC000013748973 520096679 /nfs/dbraw/zinc/09/66/79/520096679.db2.gz DEXMWPWCKJZPOT-MSOLQXFVSA-N 0 0 394.519 4.597 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 ZINC000013285551 520206859 /nfs/dbraw/zinc/20/68/59/520206859.db2.gz SOOUXRWBMLGTFX-IBGZPJMESA-N 0 0 387.907 4.897 50 30 GJEARN CCCOc1c(Cl)cc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1OC ZINC000007351953 520291785 /nfs/dbraw/zinc/29/17/85/520291785.db2.gz UXXXEMCWXBMTHX-FNORWQNLSA-N 0 0 376.836 4.748 50 30 GJEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000016741710 520332002 /nfs/dbraw/zinc/33/20/02/520332002.db2.gz AJCWFRCWLCNXHN-FQEVSTJZSA-N 0 0 393.483 4.639 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 ZINC000019972786 520498022 /nfs/dbraw/zinc/49/80/22/520498022.db2.gz VXYBIPPBUMGPBO-LHSJRXKWSA-N 0 0 397.496 4.574 50 30 GJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1 ZINC000003094390 520700828 /nfs/dbraw/zinc/70/08/28/520700828.db2.gz NNXBYYKZQRPTMG-OAQYLSRUSA-N 0 0 397.515 4.643 50 30 GJEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc3ccccc32)C2=C(CCCC2=O)N1 ZINC000019898413 520815668 /nfs/dbraw/zinc/81/56/68/520815668.db2.gz ZIFXIGPCCUGMGV-JOCHJYFZSA-N 0 0 375.468 4.759 50 30 GJEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccco2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019790662 520824942 /nfs/dbraw/zinc/82/49/42/520824942.db2.gz YKRVBNWABMWGMU-JOCHJYFZSA-N 0 0 391.467 4.627 50 30 GJEARN COc1cc(/C=C/C(=O)N[C@@H](C#N)c2cccc(Cl)c2)ccc1OC(C)C ZINC000065621808 521930868 /nfs/dbraw/zinc/93/08/68/521930868.db2.gz BBDUNLCEUPZKHH-LNENJAERSA-N 0 0 384.863 4.530 50 30 GJEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccccc1 ZINC000002197706 521948494 /nfs/dbraw/zinc/94/84/94/521948494.db2.gz DRLRKXSRBGBXMI-XSFVSMFZSA-N 0 0 385.419 4.619 50 30 GJEARN COc1cc(C(=O)/C=C\c2cc(Br)ccc2F)cc(OC)c1OC ZINC000096766853 522051792 /nfs/dbraw/zinc/05/17/92/522051792.db2.gz LZBXKRMHKDMUBM-DAXSKMNVSA-N 0 0 395.224 4.510 50 30 GJEARN COc1cc2c(cc1OC)C(=O)/C(=C/c1ccccc1OCc1ccccn1)C2 ZINC000095475216 523022515 /nfs/dbraw/zinc/02/25/15/523022515.db2.gz DUVAPSLOFQAKTE-WOJGMQOQSA-N 0 0 387.435 4.500 50 30 GJEARN COc1ccc(/C=C2/CCC/C(=C/c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000033362536 523407875 /nfs/dbraw/zinc/40/78/75/523407875.db2.gz YEGAUAHKRMGQDR-BKHHGCLFSA-N 0 0 394.467 4.941 50 30 GJEARN CN(C)/C=C(/C=N/OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1 ZINC000100255099 523967535 /nfs/dbraw/zinc/96/75/35/523967535.db2.gz AQVVFEVSLOCATA-KZGCUNNXSA-N 0 0 392.286 4.580 50 30 GJEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2ccccc2)o1 ZINC000018167422 524034555 /nfs/dbraw/zinc/03/45/55/524034555.db2.gz RAIPELLCDDPAMS-UYRXBGFRSA-N 0 0 391.496 4.709 50 30 GJEARN Cc1ccc(CN2CCN(/N=C/c3ccc(Cl)c(Cl)c3)CC2)c(C)c1 ZINC000025329218 524453936 /nfs/dbraw/zinc/45/39/36/524453936.db2.gz XLWMECIDVSSEQH-YDZHTSKRSA-N 0 0 376.331 4.762 50 30 GJEARN O=C1ON=C(c2ccccc2)/C1=C/C1=C(OCc2ccc(F)cc2)C=CCC1 ZINC000220977841 534819711 /nfs/dbraw/zinc/81/97/11/534819711.db2.gz DCTJODYRAJTAGN-ZHZULCJRSA-N 0 0 375.399 4.834 50 30 GJEARN COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000100034438 525169940 /nfs/dbraw/zinc/16/99/40/525169940.db2.gz IVIHYBQGYZRTDT-HXUWFJFHSA-N 0 0 398.499 4.554 50 30 GJEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000102802056 525214910 /nfs/dbraw/zinc/21/49/10/525214910.db2.gz TXEAFEDTYBCINN-HOGKFDNTSA-N 0 0 399.446 4.630 50 30 GJEARN Cc1ccc(O/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000102919924 525364782 /nfs/dbraw/zinc/36/47/82/525364782.db2.gz ZBBAAQLZZKEAPA-LSDHQDQOSA-N 0 0 385.872 4.863 50 30 GJEARN Cc1c(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1Cc1ccccc1 ZINC000004048012 525519385 /nfs/dbraw/zinc/51/93/85/525519385.db2.gz DTSYLCWIQGTBHQ-ZVHZXABRSA-N 0 0 385.427 4.747 50 30 GJEARN Cc1c(Cl)cccc1-n1ccnc1SCC(=O)Nc1ccc(CC#N)cc1 ZINC000017183328 525750170 /nfs/dbraw/zinc/75/01/70/525750170.db2.gz FDLBLQCPMXEFSP-UHFFFAOYSA-N 0 0 396.903 4.631 50 30 GJEARN Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(O)c3Cl)S2)cc1Cl ZINC000015016565 525971225 /nfs/dbraw/zinc/97/12/25/525971225.db2.gz NFVKHYOFWGFLRE-AUWJEWJLSA-N 0 0 379.268 4.899 50 30 GJEARN CSc1nnc(C)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1 ZINC000036611492 526227073 /nfs/dbraw/zinc/22/70/73/526227073.db2.gz LGSNHWVNKGFUHJ-UFWORHAWSA-N 0 0 397.287 4.669 50 30 GJEARN Cc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1 ZINC000004118233 526238655 /nfs/dbraw/zinc/23/86/55/526238655.db2.gz OUKGNBVQMXQZJO-UUILKARUSA-N 0 0 386.403 4.839 50 30 GJEARN Cc1ccc2[nH]c(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nc2c1 ZINC000018096419 526254677 /nfs/dbraw/zinc/25/46/77/526254677.db2.gz FVJDCSRVHXDYIO-UDWIEESQSA-N 0 0 377.513 4.844 50 30 GJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCCC)c(C)c2)[C@H]1c1ccccc1 ZINC000016737262 526402926 /nfs/dbraw/zinc/40/29/26/526402926.db2.gz MWZHOPVKWRLLNZ-OAQYLSRUSA-N 0 0 391.467 4.548 50 30 GJEARN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1 ZINC000217674492 526662564 /nfs/dbraw/zinc/66/25/64/526662564.db2.gz FWCNBUOPZRGCBB-SFHVURJKSA-N 0 0 390.435 4.952 50 30 biogenic GJEARN Cc1noc2c1[C@H](c1ccccc1C)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053009 526676420 /nfs/dbraw/zinc/67/64/20/526676420.db2.gz NBJBCRIDBYRXKS-AOMKIAJQSA-N 0 0 386.451 4.955 50 30 GJEARN O=C(CN1CCS/C1=N/Cc1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000096901488 526796822 /nfs/dbraw/zinc/79/68/22/526796822.db2.gz KWBVYIULQOVUJM-DYTRJAOYSA-N 0 0 379.312 4.781 50 30 GJEARN Cc1occc1-c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)o1 ZINC000035767487 526796935 /nfs/dbraw/zinc/79/69/35/526796935.db2.gz ZMXFXQQGIUGGAD-WQRHYEAKSA-N 0 0 395.484 4.611 50 30 GJEARN O=C1/C(=C\c2cccnc2)S/C(=N/c2ccccc2)N1CCc1ccccc1 ZINC000096469419 526948060 /nfs/dbraw/zinc/94/80/60/526948060.db2.gz BTZUTSRRWCOEQV-IXXRPMNDSA-N 0 0 385.492 4.928 50 30 GJEARN O=C1/C(=N\c2cc(Cl)cc(Cl)c2)c2ccccc2N1CN1CCCCC1 ZINC000033766371 526949244 /nfs/dbraw/zinc/94/92/44/526949244.db2.gz DUPNLDISSGFARS-NMWGTECJSA-N 0 0 388.298 4.904 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000102642484 526957642 /nfs/dbraw/zinc/95/76/42/526957642.db2.gz XHHCATJIMFTGOB-NHFXJNLRSA-N 0 0 391.373 4.591 50 30 GJEARN Clc1ccc(OCCn2cccc2C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000005099961 526957861 /nfs/dbraw/zinc/95/78/61/526957861.db2.gz CKSSJZRNDDLXJN-HYARGMPZSA-N 0 0 396.903 4.698 50 30 GJEARN O=C1CCCC2=C1C(c1ccc(OC3CCCC3)cc1)C1=C(CCCC1=O)N2 ZINC000020512836 526965876 /nfs/dbraw/zinc/96/58/76/526965876.db2.gz CKXQFDLFZICGRU-UHFFFAOYSA-N 0 0 377.484 4.709 50 30 GJEARN O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C\c1cc2c(cc1Cl)OCO2 ZINC000015015823 527041736 /nfs/dbraw/zinc/04/17/36/527041736.db2.gz BKUUQMHRLUTBTD-WCSRMQSCSA-N 0 0 393.251 4.614 50 30 GJEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C/C=C\c1ccccc1[N+](=O)[O-] ZINC000033908306 527043203 /nfs/dbraw/zinc/04/32/03/527043203.db2.gz NYHHOMBPZSFHHR-GDJQGNDCSA-N 0 0 385.832 4.696 50 30 GJEARN O=[N+]([O-])c1ccc(/C=N/[C@H](CCO)c2ccc(OCc3ccccc3)cc2)cc1 ZINC000100465911 527345779 /nfs/dbraw/zinc/34/57/79/527345779.db2.gz CAWCMADNJSWKLE-DIVQNALZSA-N 0 0 390.439 4.716 50 30 GJEARN O=C(/C=C\c1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1ccc2c(c1)OCO2 ZINC000098054926 527654230 /nfs/dbraw/zinc/65/42/30/527654230.db2.gz OHMLUDBPGACMCM-CLTKARDFSA-N 0 0 386.329 4.516 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc(CC)cc1 ZINC000004919231 527815740 /nfs/dbraw/zinc/81/57/40/527815740.db2.gz IOLZPMSLGGJZPA-GMAHTHKFSA-N 0 0 378.468 4.577 50 30 GJEARN CC(C)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NCc2cccnc2)cc1 ZINC000046127722 570210490 /nfs/dbraw/zinc/21/04/90/570210490.db2.gz XGDPHNQIIJGBSV-UHFFFAOYSA-N 0 0 390.462 4.742 50 30 GJEARN C=CCn1c(Sc2ncnc3sc(C)c(C)c32)nnc1-c1ccoc1C ZINC000048234413 570221023 /nfs/dbraw/zinc/22/10/23/570221023.db2.gz JURJZAPDLGLITH-UHFFFAOYSA-N 0 0 383.502 4.805 50 30 GJEARN C[C@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000048281958 570231216 /nfs/dbraw/zinc/23/12/16/570231216.db2.gz SPTXJIXLUUVAOX-OAHLLOKOSA-N 0 0 378.403 4.703 50 30 GJEARN C=CCn1c(SCc2ccc(OC)c(F)c2)nnc1-c1ccccc1OC ZINC000006076770 570234963 /nfs/dbraw/zinc/23/49/63/570234963.db2.gz WQAHPQHBTGSVAJ-UHFFFAOYSA-N 0 0 385.464 4.580 50 30 GJEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1S[C@H]1CCCCC1=O ZINC000006078836 570235368 /nfs/dbraw/zinc/23/53/68/570235368.db2.gz RDXRSEZGBZTXGL-KRWDZBQOSA-N 0 0 396.537 4.915 50 30 GJEARN COc1ccc(C(=CNc2cccc(Br)c2)C(C)=O)cc1OC ZINC000100301542 570270616 /nfs/dbraw/zinc/27/06/16/570270616.db2.gz ZOWHLVLONWWTKD-LFIBNONCSA-N 0 0 376.250 4.508 50 30 GJEARN CC(N=Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(O)cc1O ZINC000043761274 570271751 /nfs/dbraw/zinc/27/17/51/570271751.db2.gz MTHYGFISYFLIJY-ZVBGSRNCSA-N 0 0 394.283 4.786 50 30 GJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 ZINC000002055078 570272820 /nfs/dbraw/zinc/27/28/20/570272820.db2.gz MZTMLYPTVLKIBC-JOCHJYFZSA-N 0 0 381.516 4.950 50 30 GJEARN S=C1N=NC(c2ccc(Cl)cc2)N1N=Cc1cccc(Br)c1 ZINC000002348112 570283634 /nfs/dbraw/zinc/28/36/34/570283634.db2.gz SPPPJEXGXLUVSZ-GIJQJNRQSA-N 0 0 393.697 4.532 50 30 GJEARN C=CCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCC(C)C)cc2)cc1 ZINC000027663243 570308460 /nfs/dbraw/zinc/30/84/60/570308460.db2.gz ASDMFCSJCPLCDN-UHFFFAOYSA-N 0 0 393.443 4.589 50 30 GJEARN CC1(C)Cc2c(C#N)c(OCc3ccccc3F)nc(-c3ccco3)c2CO1 ZINC000012324429 570314571 /nfs/dbraw/zinc/31/45/71/570314571.db2.gz RXSJHIBNIOXQSN-UHFFFAOYSA-N 0 0 378.403 4.783 50 30 GJEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCCc1ccccc1 ZINC000016196236 570319186 /nfs/dbraw/zinc/31/91/86/570319186.db2.gz SIBDYEUJIQSQSF-PGMHBOJBSA-N 0 0 399.446 4.661 50 30 GJEARN Cc1ccc(C(=O)C2=C(N)OC3=C(C(=O)CCC3)[C@@H]2c2ccccc2Cl)cc1 ZINC000006190138 570321472 /nfs/dbraw/zinc/32/14/72/570321472.db2.gz JLOANAHOROJKHH-IBGZPJMESA-N 0 0 393.870 4.823 50 30 GJEARN Oc1ccc2ccccc2c1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000006198045 570325692 /nfs/dbraw/zinc/32/56/92/570325692.db2.gz HQHJNSCPLSXPPK-SRZZPIQSSA-N 0 0 380.860 4.628 50 30 GJEARN O=C1c2ccccc2C(=O)C1([C@@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-] ZINC000003122288 570329390 /nfs/dbraw/zinc/32/93/90/570329390.db2.gz CDBJYCNMAHXDMA-IBGZPJMESA-N 0 0 391.810 4.567 50 30 GJEARN N#Cc1c(N)c(C#N)c(-c2ccc(Br)cc2)cc1-c1ccncc1 ZINC000004853445 570348109 /nfs/dbraw/zinc/34/81/09/570348109.db2.gz FUOOEBROSVWLFY-UHFFFAOYSA-N 0 0 375.229 4.504 50 30 GJEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004060452 570355965 /nfs/dbraw/zinc/35/59/65/570355965.db2.gz NRYAXAONQQGPNQ-OAQYLSRUSA-N 0 0 397.515 4.643 50 30 GJEARN Cc1ccc(O)c(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1 ZINC000023375063 570358213 /nfs/dbraw/zinc/35/82/13/570358213.db2.gz ADJIXIMFOOHZSV-DHRITJCHSA-N 0 0 387.508 4.943 50 30 GJEARN Cc1ccc(N2C(=S)N=C(Nc3ccccc3)[C@]23CCOC(C)(C)C3)cc1 ZINC000006275956 570358318 /nfs/dbraw/zinc/35/83/18/570358318.db2.gz PCWPOZZSKHAUBN-JOCHJYFZSA-N 0 0 379.529 4.748 50 30 GJEARN CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 ZINC000118921926 570368025 /nfs/dbraw/zinc/36/80/25/570368025.db2.gz CWICEVOQFOQFIA-NOIJJOMZSA-N 0 0 396.575 4.869 50 30 GJEARN CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2-c2ccccc2)cc1 ZINC000004932465 570373482 /nfs/dbraw/zinc/37/34/82/570373482.db2.gz OXUCPELBTUVLEH-LFVJCYFKSA-N 0 0 398.426 4.679 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1cccc(F)c1)OCCO3 ZINC000004413754 570374341 /nfs/dbraw/zinc/37/43/41/570374341.db2.gz KWRJEJLUVUTAGO-OAQYLSRUSA-N 0 0 379.431 4.798 50 30 GJEARN COc1ccc([C@@H]2[C@@H]3CCc4ccc(OC)cc4C3=NN2/C(C)=C/C(C)=O)cc1 ZINC000004472587 570376459 /nfs/dbraw/zinc/37/64/59/570376459.db2.gz NNXKGGWWJYERMP-AINYZZLYSA-N 0 0 390.483 4.520 50 30 GJEARN CCC[C@@H]1S/C(=N/N=C/c2cccs2)N(Cc2ccc(F)cc2)C1=O ZINC000004953688 570381081 /nfs/dbraw/zinc/38/10/81/570381081.db2.gz RLTKXTNDESFAPX-UJCFSEKXSA-N 0 0 375.494 4.521 50 30 GJEARN Cc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)cc1 ZINC000004520768 570381580 /nfs/dbraw/zinc/38/15/80/570381580.db2.gz OSHXQSBOVXMEIY-IIBYNOLFSA-N 0 0 390.874 4.656 50 30 GJEARN C=CCc1cc(/C=C2/S/C(=N/c3ccccc3)N(CC)C2=O)cc(OC)c1O ZINC000004664287 570390806 /nfs/dbraw/zinc/39/08/06/570390806.db2.gz HXGDQUBSKGXNOD-OEEVFVCYSA-N 0 0 394.496 4.753 50 30 GJEARN N#Cc1cccc([C@H](CCO)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000044198169 570391289 /nfs/dbraw/zinc/39/12/89/570391289.db2.gz SSZGLZSRRDBJEI-DEOSSOPVSA-N 0 0 398.462 4.520 50 30 GJEARN COc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 ZINC000005027934 570399011 /nfs/dbraw/zinc/39/90/11/570399011.db2.gz LZSUDYDUCNOPHB-UHFFFAOYSA-N 0 0 399.475 4.558 50 30 GJEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3ccccc3)C12 ZINC000004777006 570405014 /nfs/dbraw/zinc/40/50/14/570405014.db2.gz JJKQWMTXQDNGPM-FQEVSTJZSA-N 0 0 388.496 4.592 50 30 GJEARN Cc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCCO4)cc1 ZINC000004794479 570406096 /nfs/dbraw/zinc/40/60/96/570406096.db2.gz IHJZWZNTXRYAMA-JOCHJYFZSA-N 0 0 375.468 4.967 50 30 GJEARN N#Cc1c(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCC2 ZINC000005050533 570406661 /nfs/dbraw/zinc/40/66/61/570406661.db2.gz RZPFCEQHOVHRTL-UHFFFAOYSA-N 0 0 379.397 4.529 50 30 GJEARN CN(C)c1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)cc1 ZINC000004819359 570408618 /nfs/dbraw/zinc/40/86/18/570408618.db2.gz KHNSWXUSKCNVOJ-QFIPXVFZSA-N 0 0 386.499 4.760 50 30 GJEARN O=C(/C=C/c1ccc(OCc2ccccn2)cc1)c1ccc(N2CCCC2=O)cc1 ZINC000040139809 570410381 /nfs/dbraw/zinc/41/03/81/570410381.db2.gz WLRHLCFLGVBEOS-OVCLIPMQSA-N 0 0 398.462 4.684 50 30 GJEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1 ZINC000005081243 570414109 /nfs/dbraw/zinc/41/41/09/570414109.db2.gz DEXMWPWCKJZPOT-ZWKOTPCHSA-N 0 0 394.519 4.597 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1C2=NN(/C(C)=C/C(C)=O)[C@@H]1c1ccc(F)cc1 ZINC000005102864 570418986 /nfs/dbraw/zinc/41/89/86/570418986.db2.gz DVMRNCHNWCMWFX-KDDHIZETSA-N 0 0 378.447 4.651 50 30 GJEARN Cc1nnc(CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)o1 ZINC000026704208 570425131 /nfs/dbraw/zinc/42/51/31/570425131.db2.gz OIAAQZNUHKHXFO-UHFFFAOYSA-N 0 0 382.392 4.684 50 30 GJEARN O=C1C=C(Nc2ccc(I)cc2)C[C@H](c2ccccc2)C1 ZINC000005224654 570431708 /nfs/dbraw/zinc/43/17/08/570431708.db2.gz WEHWHBIOJADTLP-AWEZNQCLSA-N 0 0 389.236 4.734 50 30 GJEARN N#Cc1ccc(Oc2ccc(NC(=O)NCc3cc(Cl)ccn3)cc2)cc1 ZINC000092734592 570439021 /nfs/dbraw/zinc/43/90/21/570439021.db2.gz MOAUMLSYAFCYJI-UHFFFAOYSA-N 0 0 378.819 4.721 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005446280 570439909 /nfs/dbraw/zinc/43/99/09/570439909.db2.gz JPVNMPVRKZTFAL-JOCHJYFZSA-N 0 0 399.446 4.792 50 30 GJEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000005444194 570440055 /nfs/dbraw/zinc/44/00/55/570440055.db2.gz IWMOQHCVOPFMKF-JOCHJYFZSA-N 0 0 398.462 4.988 50 30 GJEARN CCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3CC[C@H]2C1 ZINC000253497952 570444823 /nfs/dbraw/zinc/44/48/23/570444823.db2.gz QMGVWMRYBLAWKH-QRWYYTKZSA-N 0 0 386.532 4.655 50 30 GJEARN CCCOc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1OC ZINC000001914458 570448267 /nfs/dbraw/zinc/44/82/67/570448267.db2.gz QUHGHOFSGLAAFW-YDZHTSKRSA-N 0 0 396.516 4.558 50 30 GJEARN COc1ccc(-n2cccc2/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1 ZINC000005658319 570450310 /nfs/dbraw/zinc/45/03/10/570450310.db2.gz ZOWLCKKQGGPNDZ-CPNJWEJPSA-N 0 0 393.443 4.517 50 30 GJEARN S=C1N=NC(c2cccnc2)N1N=Cc1c2ccccc2cc2ccccc21 ZINC000005650277 570450318 /nfs/dbraw/zinc/45/03/18/570450318.db2.gz NGXBISHLZKIFSW-ZVHZXABRSA-N 0 0 381.464 4.817 50 30 GJEARN CCc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000005967838 570463505 /nfs/dbraw/zinc/46/35/05/570463505.db2.gz DTQRNIAVHDQBTH-FQEVSTJZSA-N 0 0 385.467 4.705 50 30 GJEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000006002147 570463959 /nfs/dbraw/zinc/46/39/59/570463959.db2.gz IBRRUBUROYBUPV-KRWDZBQOSA-N 0 0 395.528 4.570 50 30 GJEARN CCCCCCCCCCCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 ZINC000029748480 570479154 /nfs/dbraw/zinc/47/91/54/570479154.db2.gz PEUPEFUVAQUMIF-UHFFFAOYSA-N 0 0 376.541 4.610 50 30 GJEARN CC(=NNc1nnc(SCc2ccc(Cl)c(Cl)c2)[nH]1)c1ccncc1 ZINC000006854978 570496738 /nfs/dbraw/zinc/49/67/38/570496738.db2.gz LPAWKYZNAMNQJF-FBHDLOMBSA-N 0 0 393.303 4.635 50 30 GJEARN O=C(COc1ccccc1F)Nc1ccc2c(c1)oc1c(F)cccc1c2=O ZINC000006660831 570524937 /nfs/dbraw/zinc/52/49/37/570524937.db2.gz WZAOQZRZAAXYMX-UHFFFAOYSA-N 0 0 381.334 4.891 50 30 GJEARN Cc1ccc2[nH]c(CCc3ccc(NC(=O)c4ccc(C#N)cc4)cc3)nc2c1 ZINC000032960917 570531835 /nfs/dbraw/zinc/53/18/35/570531835.db2.gz NETYMBFBFVDITR-UHFFFAOYSA-N 0 0 380.451 4.781 50 30 GJEARN C=CCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)Cc1ccccc1 ZINC000036106626 570542410 /nfs/dbraw/zinc/54/24/10/570542410.db2.gz ROQHFDSEJVOHKA-UHFFFAOYSA-N 0 0 392.524 4.788 50 30 GJEARN CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)s1 ZINC000006727400 570554153 /nfs/dbraw/zinc/55/41/53/570554153.db2.gz BRCWUDRAGFYNKC-UHFFFAOYSA-N 0 0 387.534 4.588 50 30 GJEARN Cc1cc(C)cc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984105 570572545 /nfs/dbraw/zinc/57/25/45/570572545.db2.gz MIZGEVBGVFHXRD-UHFFFAOYSA-N 0 0 389.476 4.953 50 30 GJEARN O=C(c1ccccc1)C1=CN(c2ccc(Cl)cc2)c2ccccc2S1(=O)=O ZINC000032984130 570572580 /nfs/dbraw/zinc/57/25/80/570572580.db2.gz CQTIFGBTBYOHGO-UHFFFAOYSA-N 0 0 395.867 4.990 50 30 GJEARN Cc1ccc(C(=O)C2=CN(c3cccc(F)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984166 570572581 /nfs/dbraw/zinc/57/25/81/570572581.db2.gz PXUFOOITWPRZNT-UHFFFAOYSA-N 0 0 393.439 4.784 50 30 GJEARN O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000006757104 570574405 /nfs/dbraw/zinc/57/44/05/570574405.db2.gz OGTXUAPVOACWND-PDGQHHTCSA-N 0 0 391.408 4.746 50 30 GJEARN CCOc1ccc(-c2ccc(C#N)c(SCC(=O)NC3CCCCC3)n2)cc1 ZINC000033011070 570623025 /nfs/dbraw/zinc/62/30/25/570623025.db2.gz APWNUXRLFDKHDR-UHFFFAOYSA-N 0 0 395.528 4.560 50 30 GJEARN Cn1nccc1C(=O)/C=C\c1ccc(COc2cccc(Cl)c2Cl)o1 ZINC000006827535 570625938 /nfs/dbraw/zinc/62/59/38/570625938.db2.gz KXTUFPJGVKLYER-FPLPWBNLSA-N 0 0 377.227 4.795 50 30 GJEARN CCN(CC)c1ccc(/C=C/C(=O)c2cc3cccc(OC)c3oc2=O)cc1 ZINC000004598243 570629420 /nfs/dbraw/zinc/62/94/20/570629420.db2.gz OTRYCYVHJOIWCN-SDNWHVSQSA-N 0 0 377.440 4.544 50 30 GJEARN O=[N+]([O-])c1ccc(N=NC(=CCc2ccco2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000006863877 570654297 /nfs/dbraw/zinc/65/42/97/570654297.db2.gz LYGXYIDJALMIKO-MLMNZMEOSA-N 0 0 378.344 4.626 50 30 GJEARN Cc1nc(OCc2ccc(Cl)cc2Cl)c(C#N)c2c1COC(C)(C)C2 ZINC000013728757 570673026 /nfs/dbraw/zinc/67/30/26/570673026.db2.gz MKCYQFGGVOTDMQ-UHFFFAOYSA-N 0 0 377.271 4.999 50 30 GJEARN Cc1ccc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000012523970 570675585 /nfs/dbraw/zinc/67/55/85/570675585.db2.gz GGLFVQPPGWBQJU-UHFFFAOYSA-N 0 0 384.888 4.896 50 30 GJEARN CC(C)n1ncc2c1nc(-c1ccccc1)cc2C(=O)Nc1sccc1C#N ZINC000006882366 570678177 /nfs/dbraw/zinc/67/81/77/570678177.db2.gz ARBYOHYUXFDIQI-UHFFFAOYSA-N 0 0 387.468 4.865 50 30 GJEARN C[C@H](SCc1ncc(-c2ccc(Cl)cc2)o1)C(=O)NC1(C#N)CCCC1 ZINC000066316967 570697542 /nfs/dbraw/zinc/69/75/42/570697542.db2.gz DQSSSCIEZXCEQF-ZDUSSCGKSA-N 0 0 389.908 4.569 50 30 GJEARN C=CCc1ccc(OCC(=O)N[C@@H](C)c2ccc3ccccc3c2)c(OC)c1 ZINC000014734758 570750548 /nfs/dbraw/zinc/75/05/48/570750548.db2.gz FGSBXBOUVLFQGT-KRWDZBQOSA-N 0 0 375.468 4.833 50 30 GJEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257357573 570785886 /nfs/dbraw/zinc/78/58/86/570785886.db2.gz OXWLMZDKQLXEFS-GHLQQYEYSA-N 0 0 387.520 4.670 50 30 GJEARN Cc1ccccc1NC(=S)N/N=C1\CC2(CCCCC2)Oc2ccc(O)cc21 ZINC000004669187 570813735 /nfs/dbraw/zinc/81/37/35/570813735.db2.gz DSQLTJIQWZYKQS-LYBHJNIJSA-N 0 0 395.528 4.877 50 30 GJEARN CC[C@@H](CNC(=O)[C@H](C)Sc1nc(C)c(C)c(C)c1C#N)c1ccccc1 ZINC000007223809 570817986 /nfs/dbraw/zinc/81/79/86/570817986.db2.gz HNOIZMXJHUZGGS-ROUUACIJSA-N 0 0 381.545 4.669 50 30 GJEARN C[C@H](C#N)CSc1ccccc1NC(=O)Cc1coc(-c2ccccc2)n1 ZINC000065453485 570820747 /nfs/dbraw/zinc/82/07/47/570820747.db2.gz SKPIICWHUTWHSA-OAHLLOKOSA-N 0 0 377.469 4.775 50 30 GJEARN CCCCCCC[C@@H](O)CCC(=O)O[C@@H](C)C(=O)Nc1c(C)cccc1C ZINC000101456507 570824056 /nfs/dbraw/zinc/82/40/56/570824056.db2.gz MQUGSQVEZVTACL-RBUKOAKNSA-N 0 0 377.525 4.675 50 30 GJEARN CCCCCCC[C@H](O)CCC(=O)O[C@H](C)C(=O)Nc1c(C)cccc1C ZINC000101456511 570824080 /nfs/dbraw/zinc/82/40/80/570824080.db2.gz MQUGSQVEZVTACL-MOPGFXCFSA-N 0 0 377.525 4.675 50 30 GJEARN N#CCSc1ncc(-c2ccc(Br)cc2)n1Cc1ccccc1 ZINC000044085469 570862299 /nfs/dbraw/zinc/86/22/99/570862299.db2.gz XCEIZRNIRLMEOG-UHFFFAOYSA-N 0 0 384.302 4.977 50 30 GJEARN CN(Cc1nc2ccccc2s1)c1c(C#N)cnc2ccc(OC(F)F)cc21 ZINC000170627102 570882926 /nfs/dbraw/zinc/88/29/26/570882926.db2.gz KLQIJOKOQPHIAI-UHFFFAOYSA-N 0 0 396.422 4.954 50 30 GJEARN CCCCCCCCSC(=O)Oc1cc2nnnn2nc1-c1ccccc1 ZINC000003767015 570883121 /nfs/dbraw/zinc/88/31/21/570883121.db2.gz IIUAYXSLGGBXSK-UHFFFAOYSA-N 0 0 385.493 4.779 50 30 GJEARN CC/N=C1/S/C(=C\c2ccccc2OCc2cccc(F)c2)C(=O)N1CC ZINC000103683573 570887796 /nfs/dbraw/zinc/88/77/96/570887796.db2.gz SCJRXHYDJOTYLK-XMFNYGHISA-N 0 0 384.476 4.717 50 30 GJEARN O=c1c(C=[NH+]C2CCCC2)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000103809462 570889034 /nfs/dbraw/zinc/88/90/34/570889034.db2.gz JCLYOHSDGGNPBE-UCQKPKSFSA-N 0 0 388.496 4.804 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000104145271 570896115 /nfs/dbraw/zinc/89/61/15/570896115.db2.gz RZGKRMPUNFGLSJ-HOGKFDNTSA-N 0 0 383.447 4.617 50 30 GJEARN O=C(NC1=CC(=C2Nc3ccccc3S2)C(=O)C=C1)c1ccccc1Cl ZINC000104394547 570899703 /nfs/dbraw/zinc/89/97/03/570899703.db2.gz HDFBMCOZDMIHQX-XSFVSMFZSA-N 0 0 380.856 4.522 50 30 GJEARN C=C1C[C@H]2[C@H]3CC(=C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O ZINC000004026393 570904390 /nfs/dbraw/zinc/90/43/90/570904390.db2.gz WJFDQNDYQVFWKP-CXLHLXOLSA-N 0 0 396.527 4.741 50 30 biogenic GJEARN Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000105262254 570919790 /nfs/dbraw/zinc/91/97/90/570919790.db2.gz QSCIZHIRAXFDOO-WOSMEWOFSA-N 0 0 390.531 4.765 50 30 GJEARN Cc1cnc(C(=O)N(C)C(=Nc2ccc3ccccc3c2)c2ccccc2)cn1 ZINC000252452581 570958884 /nfs/dbraw/zinc/95/88/84/570958884.db2.gz PUDSNBGMFLGSDB-UHFFFAOYSA-N 0 0 380.451 4.789 50 30 GJEARN COc1cc(C=Nc2ccc(Br)c(Cl)c2)ccc1OC(C)=O ZINC000252462196 570960705 /nfs/dbraw/zinc/96/07/05/570960705.db2.gz QODHKDZVPWBRFU-UHFFFAOYSA-N 0 0 382.641 4.787 50 30 GJEARN Cc1cccc2c1OCC/C(=C/c1cccc(NC(=O)C(F)(F)F)c1)C2=O ZINC000045849162 570998288 /nfs/dbraw/zinc/99/82/88/570998288.db2.gz PRPDOMCORCQJNU-UVTDQMKNSA-N 0 0 375.346 4.545 50 30 GJEARN C=C(C)Cn1cnc(-c2ccccc2)c1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000065424641 571000560 /nfs/dbraw/zinc/00/05/60/571000560.db2.gz GJTBKCKRFVADAF-UHFFFAOYSA-N 0 0 384.483 4.591 50 30 GJEARN CCc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2ccncc2)c1 ZINC000045939391 571000815 /nfs/dbraw/zinc/00/08/15/571000815.db2.gz GASXUGIULPUIHN-UHFFFAOYSA-N 0 0 392.890 4.696 50 30 GJEARN Cc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2ccncc2)cc1C ZINC000045940481 571001370 /nfs/dbraw/zinc/00/13/70/571001370.db2.gz XBMRFKMJJQOQDD-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN N#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(Cc2ccccc2)CC1 ZINC000002203480 571002336 /nfs/dbraw/zinc/00/23/36/571002336.db2.gz ZRBLLKXCOVYKOV-UHFFFAOYSA-N 0 0 391.446 4.723 50 30 GJEARN CC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1ccccc1 ZINC000252598896 571004740 /nfs/dbraw/zinc/00/47/40/571004740.db2.gz DEGQLUDNLRUZQM-APWZRJJASA-N 0 0 395.528 4.754 50 30 GJEARN N#C[C@@]1(C(=O)c2ccc(Cl)cc2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]21 ZINC000247644626 571096035 /nfs/dbraw/zinc/09/60/35/571096035.db2.gz JORXUJWEMVJDEU-FPOVZHCZSA-N 0 0 395.846 4.556 50 30 GJEARN Cn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3ccc4c(c3)CCC4)o2)n1 ZINC000006827991 230852339 /nfs/dbraw/zinc/85/23/39/230852339.db2.gz NOOIOZGTGYNQES-MDZDMXLPSA-N 0 0 382.847 4.630 50 30 GJEARN Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1C1CC1 ZINC000012550182 230880220 /nfs/dbraw/zinc/88/02/20/230880220.db2.gz VJTRSXYHDBNVGN-UHFFFAOYSA-N 0 0 378.501 4.678 50 30 GJEARN Cc1ccc([C@H](c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)c(C)c1 ZINC000002065966 212263797 /nfs/dbraw/zinc/26/37/97/212263797.db2.gz LIQFTDFFTGZGCH-NRFANRHFSA-N 0 0 385.419 4.530 50 30 GJEARN COc1ccc(OCCCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000001778280 212256348 /nfs/dbraw/zinc/25/63/48/212256348.db2.gz BJRCSNKJOUBYKU-AWEZNQCLSA-N 0 0 384.501 4.551 50 30 GJEARN COc1ccc(SCCC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000010219568 212238778 /nfs/dbraw/zinc/23/87/78/212238778.db2.gz BUMONHFLRUXSBK-UHFFFAOYSA-N 0 0 395.509 4.811 50 30 GJEARN CC1=C[C@H](c2ccccc2)N2N=C(NC(=O)C=Cc3ccc(Cl)cc3)NC2=N1 ZINC000001111819 212217418 /nfs/dbraw/zinc/21/74/18/212217418.db2.gz AUOOQGYZEJTKNY-ZPHJMFTNSA-N 0 0 391.862 4.501 50 30 GJEARN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N4CCCC4)cc3)S2)cc1 ZINC000001093091 212216626 /nfs/dbraw/zinc/21/66/26/212216626.db2.gz IGMMFIQXRACZJD-HMMYKYKNSA-N 0 0 393.512 4.577 50 30 GJEARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000001102607 212216147 /nfs/dbraw/zinc/21/61/47/212216147.db2.gz FLHOMHATGIKCCI-SECBINFHSA-N 0 0 381.284 4.821 50 30 GJEARN CSc1sc(NC(=O)N2CCOCC2)c(-c2ccc(Cl)cc2)c1C#N ZINC000001037467 212208360 /nfs/dbraw/zinc/20/83/60/212208360.db2.gz TZIOZFZKALJFNF-UHFFFAOYSA-N 0 0 393.921 4.526 50 30 GJEARN Cc1c(/N=C/C=C(\Br)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000001021284 212206169 /nfs/dbraw/zinc/20/61/69/212206169.db2.gz PVIQNZMBWPSLLK-VXYIRXSZSA-N 0 0 396.288 4.623 50 30 GJEARN CCOC(=O)c1c(NC(C)=C2C(=O)c3ccccc3C2=O)sc2c1CCCC2 ZINC000000971162 212201609 /nfs/dbraw/zinc/20/16/09/212201609.db2.gz VMFCRPWMQXAVCT-UHFFFAOYSA-N 0 0 395.480 4.569 50 30 GJEARN Oc1ccc(Br)cc1/C=N/c1ccc2nn(-c3ccccc3)nc2c1 ZINC000000973232 212201190 /nfs/dbraw/zinc/20/11/90/212201190.db2.gz AECYBXSBLFOOLX-CIAFOILYSA-N 0 0 393.244 4.639 50 30 GJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000757968 212179262 /nfs/dbraw/zinc/17/92/62/212179262.db2.gz XONKKKQGHJJCHW-NRFANRHFSA-N 0 0 397.490 4.916 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1 ZINC000000675621 212172314 /nfs/dbraw/zinc/17/23/14/212172314.db2.gz PPTGZLJDDUQLIG-UZUQRXQVSA-N 0 0 391.467 4.513 50 30 GJEARN COc1ccc([C@@H]2c3cc4c(cc3OC3=C2C(=O)CC(C)(C)C3)OCO4)cc1 ZINC000000636355 212166988 /nfs/dbraw/zinc/16/69/88/212166988.db2.gz XQKQCHPFTWCONS-OAQYLSRUSA-N 0 0 378.424 4.591 50 30 GJEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1C ZINC000000623398 212165870 /nfs/dbraw/zinc/16/58/70/212165870.db2.gz PJOUINXXCFMGFC-UHFFFAOYSA-N 0 0 393.527 4.977 50 30 GJEARN N#Cc1cccc(/C=C2/CCn3c2nc2scc(-c4ccccc4)c2c3=O)c1 ZINC000096939781 212155758 /nfs/dbraw/zinc/15/57/58/212155758.db2.gz WJCXVRMZUFECQJ-PDGQHHTCSA-N 0 0 381.460 4.941 50 30 GJEARN C=C(C)COc1ccc2c(c1)oc(=O)cc2-c1cc2cccc(OC)c2oc1=O ZINC000004340001 212146242 /nfs/dbraw/zinc/14/62/42/212146242.db2.gz GWJGNVNGMYRFAT-UHFFFAOYSA-N 0 0 390.391 4.530 50 30 biogenic GJEARN O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1ccccc1 ZINC000006111385 212148730 /nfs/dbraw/zinc/14/87/30/212148730.db2.gz WVGZHJZZMIGWRE-QRVIBDJDSA-N 0 0 396.398 4.841 50 30 biogenic GJEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O ZINC000005997775 212148210 /nfs/dbraw/zinc/14/82/10/212148210.db2.gz HKKNDJIXHPFHEL-GQFJFNLSSA-N 0 0 380.440 4.541 50 30 GJEARN O=C1c2ccc([O-])c(C[NH+]3CCCC3)c2O/C1=C\c1ccc(Cl)cc1Cl ZINC000007389687 212147872 /nfs/dbraw/zinc/14/78/72/212147872.db2.gz IPDLBXGQPITRDE-NVMNQCDNSA-N 0 0 390.266 4.911 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=S)N(c3cccc(OC)c3)C2=O)cc1 ZINC000001808496 212101821 /nfs/dbraw/zinc/10/18/21/212101821.db2.gz KFEXYJNVWHPLFC-PDGQHHTCSA-N 0 0 383.494 4.666 50 30 GJEARN C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccccc3)c2)SC1=S ZINC000004616708 212079992 /nfs/dbraw/zinc/07/99/92/212079992.db2.gz ZKAKPZIYTWYOOH-CYVLTUHYSA-N 0 0 397.521 4.532 50 30 GJEARN C=CCn1c2ncn(Cc3ccc(-c4ccccc4)cc3)c(=O)c2sc1=S ZINC000006589153 212081444 /nfs/dbraw/zinc/08/14/44/212081444.db2.gz SORRSIGXECVJRZ-UHFFFAOYSA-N 0 0 391.521 4.890 50 30 GJEARN C=CCn1c2ccccc2nc1S[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1 ZINC000004492748 206227436 /nfs/dbraw/zinc/22/74/36/206227436.db2.gz JWYWQKNWSRWNGR-HNNXBMFYSA-N 0 0 379.485 4.544 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1C ZINC000004694854 206227697 /nfs/dbraw/zinc/22/76/97/206227697.db2.gz HBOAJCMMUOVLCV-UHFFFAOYSA-N 0 0 396.491 4.618 50 30 GJEARN C=CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OC ZINC000004471785 206227912 /nfs/dbraw/zinc/22/79/12/206227912.db2.gz JQWFOEIQUHGMNX-RGEXLXHISA-N 0 0 391.467 4.902 50 30 GJEARN C=CCN1C[C@H](c2nc3ccccc3n2Cc2ccc3ccccc3c2)CC1=O ZINC000004386002 206228052 /nfs/dbraw/zinc/22/80/52/206228052.db2.gz DIDYVJAIFFZGRT-OAQYLSRUSA-N 0 0 381.479 4.740 50 30 GJEARN C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 ZINC000000633543 206247608 /nfs/dbraw/zinc/24/76/08/206247608.db2.gz MPAIEFHMMAIXAG-UHFFFAOYSA-N 0 0 387.302 4.816 50 30 GJEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O ZINC000000979989 206248480 /nfs/dbraw/zinc/24/84/80/206248480.db2.gz HCUPMWCSNJJCAV-PDGQHHTCSA-N 0 0 383.856 4.589 50 30 GJEARN COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC ZINC000000709335 206317613 /nfs/dbraw/zinc/31/76/13/206317613.db2.gz WFOVOHDIXRQVSY-XMMPIXPASA-N 0 0 386.451 4.925 50 30 GJEARN Cc1cccc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O ZINC000000830523 206325239 /nfs/dbraw/zinc/32/52/39/206325239.db2.gz HWURGDFPJRCUEH-DHRITJCHSA-N 0 0 387.508 4.943 50 30 GJEARN CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000848127 206328241 /nfs/dbraw/zinc/32/82/41/206328241.db2.gz JKFMTMASPGVSSX-QFIPXVFZSA-N 0 0 395.499 4.539 50 30 GJEARN CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000000864373 206328823 /nfs/dbraw/zinc/32/88/23/206328823.db2.gz GKPQKDCKSSZERD-VJBWXMMDSA-N 0 0 397.902 4.739 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc2c(c1)OCO2 ZINC000000868865 206329090 /nfs/dbraw/zinc/32/90/90/206329090.db2.gz SOXANMKWPPVZQF-UHFFFAOYSA-N 0 0 394.467 4.816 50 30 GJEARN N#C[C@]1(c2ccc(OCc3ccccc3)cc2)CCC(=O)N1Cc1ccccc1 ZINC000000987628 206339272 /nfs/dbraw/zinc/33/92/72/206339272.db2.gz ZVVMAYYYKQWVRG-VWLOTQADSA-N 0 0 382.463 4.807 50 30 GJEARN Cc1sc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccccc1 ZINC000001052060 206346791 /nfs/dbraw/zinc/34/67/91/206346791.db2.gz ZVAXGGJRGKXUTQ-UHFFFAOYSA-N 0 0 377.425 4.685 50 30 GJEARN COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c(Cl)cc1O ZINC000001136376 206357173 /nfs/dbraw/zinc/35/71/73/206357173.db2.gz GCPLUTIGJZXABE-CHHVJCJISA-N 0 0 395.267 4.599 50 30 GJEARN CC1(C)SC(=S)N(c2ccccc2)[C@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000001446297 206381857 /nfs/dbraw/zinc/38/18/57/206381857.db2.gz VBMIAUUNDBYWOH-SDLDRHLBSA-N 0 0 376.934 4.912 50 30 GJEARN CCCc1ccc([C@H](c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1 ZINC000002250628 206403873 /nfs/dbraw/zinc/40/38/73/206403873.db2.gz URKKPUDLTQWDDC-QFIPXVFZSA-N 0 0 399.446 4.866 50 30 GJEARN Cc1ccccc1-n1c(SCc2ccc(C#N)cc2)nnc1-c1ccncc1 ZINC000004145546 206505207 /nfs/dbraw/zinc/50/52/07/206505207.db2.gz BZSLPKBMZASEDP-UHFFFAOYSA-N 0 0 383.480 4.802 50 30 GJEARN CCc1ccc([C@@H](NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c2cccs2)cc1 ZINC000010447607 206812858 /nfs/dbraw/zinc/81/28/58/206812858.db2.gz NTZANOKXKKNFPR-OPAMFIHVSA-N 0 0 390.508 4.855 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1cccnc1 ZINC000018244479 207096527 /nfs/dbraw/zinc/09/65/27/207096527.db2.gz PRBYMNCDLXZNOT-JOCHJYFZSA-N 0 0 387.483 4.635 50 30 GJEARN Cc1ccc(CN2CCN(/N=C/c3cccc(Cl)c3Cl)CC2)c(C)c1 ZINC000020190832 207182614 /nfs/dbraw/zinc/18/26/14/207182614.db2.gz QRQXJYGFYFRKFK-YDZHTSKRSA-N 0 0 376.331 4.762 50 30 GJEARN O=C1CCCC2=C1[C@H](c1cccs1)c1c([nH]nc1-c1ccc([N+](=O)[O-])cc1)N2 ZINC000020134882 207179656 /nfs/dbraw/zinc/17/96/56/207179656.db2.gz NWHWNUPCDNTNHS-KRWDZBQOSA-N 0 0 392.440 4.611 50 30 GJEARN N#Cc1cccc(COc2cccc(NC(=O)Cc3c[nH]c4ccccc34)c2)c1 ZINC000031777168 207386116 /nfs/dbraw/zinc/38/61/16/207386116.db2.gz VMTKAHHASSLTQF-UHFFFAOYSA-N 0 0 381.435 4.800 50 30 GJEARN N#Cc1nc(-c2ccc(COc3ccccc3Cl)o2)oc1NC[C@H]1CCCO1 ZINC000033324446 207454642 /nfs/dbraw/zinc/45/46/42/207454642.db2.gz MBJGYQBDYGTLAL-CYBMUJFWSA-N 0 0 399.834 4.630 50 30 GJEARN Cc1cc(C)n(-c2nc(Nc3ccccc3C)c(C#N)c3c2COC(C)(C)C3)n1 ZINC000095472641 208191725 /nfs/dbraw/zinc/19/17/25/208191725.db2.gz KQYWBVGDXMFDOO-UHFFFAOYSA-N 0 0 387.487 4.659 50 30 GJEARN CCCCCCCC[S@](=O)CC(O)C[S@@](=O)CCCCCCCC ZINC000100952004 208386137 /nfs/dbraw/zinc/38/61/37/208386137.db2.gz PHRYBBDFGXUWCV-DNQXCXABSA-N 0 0 380.660 4.566 50 30 GJEARN Cc1ccc(C)c(NC(=S)N[C@H](C)[C@@H](c2cccs2)N2CCOCC2)c1 ZINC000023182190 208866219 /nfs/dbraw/zinc/86/62/19/208866219.db2.gz BYQUCLIJNMMBOX-APWZRJJASA-N 0 0 389.590 4.525 50 30 GJEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(F)ccc1Br ZINC000023881717 208868008 /nfs/dbraw/zinc/86/80/08/208868008.db2.gz GXMKOQNTICHSJN-UHFFFAOYSA-N 0 0 395.231 4.635 50 30 GJEARN CCOC(=O)c1sc(N=NCc2cccs2)c2c1CC(C)(C)CC2=O ZINC000004351172 220709814 /nfs/dbraw/zinc/70/98/14/220709814.db2.gz WHOFBOBPWSRIPI-VXLYETTFSA-N 0 0 376.503 4.587 50 30 GJEARN CCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccccc2C)C1=O ZINC000004899025 220785955 /nfs/dbraw/zinc/78/59/55/220785955.db2.gz STGSZDVITJLBGA-ZNVYLOEZSA-N 0 0 395.528 4.638 50 30 GJEARN COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2CC(C)C)cc1 ZINC000006049647 220916363 /nfs/dbraw/zinc/91/63/63/220916363.db2.gz JEHLZRVOXSDTRT-UHFFFAOYSA-N 0 0 378.501 4.774 50 30 GJEARN COc1cccc(-c2noc(COc3ccc(-c4ccc(C#N)cc4)cc3)n2)c1 ZINC000008428614 221040572 /nfs/dbraw/zinc/04/05/72/221040572.db2.gz SVIAOBNMMKFPPZ-UHFFFAOYSA-N 0 0 383.407 4.863 50 30 GJEARN C=CCN1c2cc(NC(=O)c3cccc(Cl)c3)ccc2OCC(C)(C)C1=O ZINC000008959590 221065336 /nfs/dbraw/zinc/06/53/36/221065336.db2.gz SKXWKHSSFQIGSD-UHFFFAOYSA-N 0 0 384.863 4.530 50 30 GJEARN N#Cc1cccc(NC(=O)Cn2c3ccccc3nc2SCc2ccccc2)c1 ZINC000012968866 221249921 /nfs/dbraw/zinc/24/99/21/221249921.db2.gz OMELWBMFIJSYJO-UHFFFAOYSA-N 0 0 398.491 4.839 50 30 GJEARN Cc1ccc(Oc2ccccc2NC(=O)c2ccc(NC(=O)CC#N)cc2)cc1 ZINC000014170837 221302399 /nfs/dbraw/zinc/30/23/99/221302399.db2.gz OBMHBALXLFRSLA-UHFFFAOYSA-N 0 0 385.423 4.892 50 30 GJEARN COc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc1 ZINC000018190658 221388161 /nfs/dbraw/zinc/38/81/61/221388161.db2.gz XZYSBVMGYAAXNN-NRFANRHFSA-N 0 0 377.440 4.625 50 30 GJEARN Cn1c2ccccc2c2c(c1=O)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)O2 ZINC000018199608 221390541 /nfs/dbraw/zinc/39/05/41/221390541.db2.gz NCPRNMRWKLNLEK-LJQANCHMSA-N 0 0 391.854 4.723 50 30 GJEARN COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)O[C@H](C)C#N)cc1 ZINC000097656539 533240335 /nfs/dbraw/zinc/24/03/35/533240335.db2.gz MPQDYPMQZAVKAZ-WIZMWCRPSA-N 0 0 384.435 4.799 50 30 GJEARN CCOC(=O)c1sc(NC(=O)C2(c3ccc(C)cc3)CCCC2)c(C#N)c1C ZINC000064604697 222076600 /nfs/dbraw/zinc/07/66/00/222076600.db2.gz CNWSZVOCIKJUDT-UHFFFAOYSA-N 0 0 396.512 4.864 50 30 GJEARN N#Cc1cccc(-c2c(-c3ccccc3)ncn2Cc2cnc3ccccn23)c1 ZINC000065509291 222133435 /nfs/dbraw/zinc/13/34/35/222133435.db2.gz SCWWCJSXLFGKGE-UHFFFAOYSA-N 0 0 375.435 4.785 50 30 GJEARN CC(=O)[C@H]1[C@H](c2ccc(OC(C)C)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000035494211 518219640 /nfs/dbraw/zinc/21/96/40/518219640.db2.gz WTCVWOQOQLSCBX-HJOGWXRNSA-N 0 0 397.478 4.590 50 30 GJEARN C#CCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1 ZINC000002679958 518339577 /nfs/dbraw/zinc/33/95/77/518339577.db2.gz JEVCCJBJCORMBC-UHFFFAOYSA-N 0 0 394.550 4.895 50 30 GJEARN Cc1cc(C)n(-c2cc(N=NC(C)c3ccc(Cl)c(Cl)c3)nc(C)n2)n1 ZINC000004595609 518464854 /nfs/dbraw/zinc/46/48/54/518464854.db2.gz IALBQQYGUVNQDM-FSJBWODESA-N 0 0 389.290 4.730 50 30 GJEARN C=C(C)CSc1nnc(S[C@H](C)C(=O)NC[C@H](C)c2ccccc2)s1 ZINC000032674119 518627093 /nfs/dbraw/zinc/62/70/93/518627093.db2.gz FXFAXVNCMAAEHJ-UONOGXRCSA-N 0 0 393.603 4.607 50 30 GJEARN C=C(C)CSc1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)s1 ZINC000007230682 518627224 /nfs/dbraw/zinc/62/72/24/518627224.db2.gz FRCNSMDXXVNZRE-JTQLQIEISA-N 0 0 385.967 4.979 50 30 GJEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O ZINC000005854832 518795627 /nfs/dbraw/zinc/79/56/27/518795627.db2.gz GTDTUMPFZZZPMY-ZDLGFXPLSA-N 0 0 386.831 4.677 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(OC)c(Cl)c3)o2)SC1=S ZINC000013548760 518825522 /nfs/dbraw/zinc/82/55/22/518825522.db2.gz JEDUGIMSZADTNQ-YBEGLDIGSA-N 0 0 391.901 4.996 50 30 GJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccccc1 ZINC000016741378 518835878 /nfs/dbraw/zinc/83/58/78/518835878.db2.gz SCXZVLMPRCORJY-LJQANCHMSA-N 0 0 397.858 4.503 50 30 GJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3cc(F)ccc3F)cc2)n1 ZINC000034712107 518947378 /nfs/dbraw/zinc/94/73/78/518947378.db2.gz VHFVCTHHAQHKNM-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccccc1Cl ZINC000020633191 518973124 /nfs/dbraw/zinc/97/31/24/518973124.db2.gz QQNVXLJJBGTHAQ-IBGZPJMESA-N 0 0 379.847 4.708 50 30 GJEARN CC(C)(C)c1ccc(/C=C2\N=C(SCC#N)N(c3ccccc3)C2=O)cc1 ZINC000097464739 519010348 /nfs/dbraw/zinc/01/03/48/519010348.db2.gz GCTVGGUPBHWOQK-CYVLTUHYSA-N 0 0 375.497 4.985 50 30 GJEARN C=CCOc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1OCC ZINC000013880875 519012964 /nfs/dbraw/zinc/01/29/64/519012964.db2.gz OYUYOMYXUMGKHA-CPNJWEJPSA-N 0 0 398.459 4.681 50 30 GJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3n[nH]c(-c4ccc(Cl)cc4)c32)cc1 ZINC000009546567 519048915 /nfs/dbraw/zinc/04/89/15/519048915.db2.gz ACAZZLVHUVINIS-QGZVFWFLSA-N 0 0 379.847 4.769 50 30 GJEARN C=CCOc1ccccc1/C=C1/C(=O)N(c2cccc(Br)c2)N=C1C ZINC000100540979 519065154 /nfs/dbraw/zinc/06/51/54/519065154.db2.gz UQVDWYRVHWVRBT-LDADJPATSA-N 0 0 397.272 4.820 50 30 GJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1cccc(Cl)c1C ZINC000065331341 519073912 /nfs/dbraw/zinc/07/39/12/519073912.db2.gz XKJCOEYPPVCIDR-MRXNPFEDSA-N 0 0 393.874 4.873 50 30 GJEARN C=CCSc1nnc([C@@H]2CCCN(C/C(Cl)=C/c3ccccc3)C2)n1C ZINC000014956788 519091066 /nfs/dbraw/zinc/09/10/66/519091066.db2.gz GSWGMEPPSZMBEO-GFWHJHDHSA-N 0 0 388.968 4.553 50 30 GJEARN C=CCc1c(CCC)nc(SCc2ccc(F)cc2)nc1OC(=O)N(C)C ZINC000001044845 519121947 /nfs/dbraw/zinc/12/19/47/519121947.db2.gz QPCTZKZZQVTJFS-UHFFFAOYSA-N 0 0 389.496 4.649 50 30 GJEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc(Cl)cc1 ZINC000002362376 519193191 /nfs/dbraw/zinc/19/31/91/519193191.db2.gz XBFIOIKUYITNJZ-UHFFFAOYSA-N 0 0 389.933 4.745 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(C)cc1 ZINC000005478151 519216270 /nfs/dbraw/zinc/21/62/70/519216270.db2.gz NBTTYADIOOCHBT-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(F)cc1 ZINC000002205062 519221868 /nfs/dbraw/zinc/22/18/68/519221868.db2.gz 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CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(I)cc1 ZINC000005090755 570428686 /nfs/dbraw/zinc/42/86/86/570428686.db2.gz QNRVKGKDQKIULB-ACCUITESSA-N 0 0 377.225 4.798 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1ccco1 ZINC000005100859 570429210 /nfs/dbraw/zinc/42/92/10/570429210.db2.gz DNFGPDHQUBMWGK-OAQYLSRUSA-N 0 0 376.456 4.833 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000005491364 570442130 /nfs/dbraw/zinc/44/21/30/570442130.db2.gz YLKOBVNYPQWUOJ-LJQANCHMSA-N 0 0 390.826 4.518 50 30 GJEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000006186981 570471510 /nfs/dbraw/zinc/47/15/10/570471510.db2.gz PZUJYYWLASUCGP-NRFANRHFSA-N 0 0 394.421 4.571 50 30 GJEARN CCN(CC)c1ccc(C=Nc2ccc(I)cc2)c(O)c1 ZINC000252460300 570474286 /nfs/dbraw/zinc/47/42/86/570474286.db2.gz DFOQQPLACFZKCF-UHFFFAOYSA-N 0 0 394.256 4.594 50 30 GJEARN CCc1ccccc1N=C1S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1CC ZINC000252607558 570479152 /nfs/dbraw/zinc/47/91/52/570479152.db2.gz 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CC[C@@H](CO)N(Cc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C#N)c1 ZINC000072306050 570521760 /nfs/dbraw/zinc/52/17/60/570521760.db2.gz FNAZYGXYMFRUPB-KRWDZBQOSA-N 0 0 392.286 4.670 50 30 GJEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000005800763 570535566 /nfs/dbraw/zinc/53/55/66/570535566.db2.gz GLOMHYPUKJAOIB-OAQYLSRUSA-N 0 0 387.410 4.917 50 30 GJEARN C=CCN(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1ccccc1 ZINC000036106616 570542310 /nfs/dbraw/zinc/54/23/10/570542310.db2.gz IKEPARZUSUJURA-UHFFFAOYSA-N 0 0 378.497 4.859 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(N(CC)CC)cc2)C[C@H]1c1cccs1 ZINC000225509759 570581739 /nfs/dbraw/zinc/58/17/39/570581739.db2.gz SSNPGHCRNIYLNL-SIKLNZKXSA-N 0 0 397.540 4.914 50 30 GJEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000005409118 570586387 /nfs/dbraw/zinc/58/63/87/570586387.db2.gz FKVMPXRFVCWZQL-QHCPKHFHSA-N 0 0 397.474 4.816 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(C=Cc2ccc(N(C)C)cc2)C[C@H]1c1ccccc1 ZINC000005446668 570595595 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/nfs/dbraw/zinc/78/61/48/570786148.db2.gz WSQHRDKBZHNHHA-CGULVCBCSA-N 0 0 386.532 4.799 50 30 GJEARN N#Cc1ccc(-c2csc(NC(=O)CCc3ccc(OC(F)F)cc3)n2)cc1 ZINC000032764387 570801804 /nfs/dbraw/zinc/80/18/04/570801804.db2.gz DZANJBFZPKUMLF-UHFFFAOYSA-N 0 0 399.422 4.854 50 30 GJEARN N#C[C@]1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC2c3ccccc3C1c1ccccc12 ZINC000004492536 570809881 /nfs/dbraw/zinc/80/98/81/570809881.db2.gz QKMWZJJOEMMGRF-UBVWURDFSA-N 0 0 395.418 4.724 50 30 GJEARN N#CCn1c(=O)c2ccccc2nc1CSc1c(Cl)cccc1Cl ZINC000006000392 570813206 /nfs/dbraw/zinc/81/32/06/570813206.db2.gz RIIAHKOYUBLFTO-UHFFFAOYSA-N 0 0 376.268 4.519 50 30 GJEARN Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccccc3F)n2C2CC2)cc1 ZINC000007427768 570842554 /nfs/dbraw/zinc/84/25/54/570842554.db2.gz PENBVNGXQPXUTF-QGZVFWFLSA-N 0 0 378.476 4.955 50 30 GJEARN CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000004537190 570847756 /nfs/dbraw/zinc/84/77/56/570847756.db2.gz XTCICMYCHNEPQF-ZRDIBKRKSA-N 0 0 391.379 4.928 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccccc1OCC ZINC000170615178 570873497 /nfs/dbraw/zinc/87/34/97/570873497.db2.gz RDBFVBJZZZYGJA-NFBKMPQASA-N 0 0 378.468 4.713 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(CC)cc1 ZINC000170618901 570876394 /nfs/dbraw/zinc/87/63/94/570876394.db2.gz FKNFFENXZNCHTK-REWPJTCUSA-N 0 0 378.468 4.577 50 30 GJEARN Cc1cc(N[C@H](c2nccn2C)c2ccccc2)n2c3ccccc3nc2c1C#N ZINC000012604013 570887675 /nfs/dbraw/zinc/88/76/75/570887675.db2.gz HDZUCLZYSPZWIJ-QFIPXVFZSA-N 0 0 392.466 4.603 50 30 GJEARN COc1ccc([C@@H]2C=C3c4ccccc4C(=O)N3C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004024065 570901182 /nfs/dbraw/zinc/90/11/82/570901182.db2.gz ANTKUNSIYDXWDM-IBGZPJMESA-N 0 0 385.463 4.933 50 30 biogenic GJEARN S=C1N=NC(c2ccccc2Cl)N1N=Cc1ccc(Br)s1 ZINC000006059927 570926948 /nfs/dbraw/zinc/92/69/48/570926948.db2.gz OYCIQQYGHSFWCY-FRKPEAEDSA-N 0 0 399.726 4.593 50 30 GJEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3sccc3C#N)c2n1 ZINC000012659684 570947479 /nfs/dbraw/zinc/94/74/79/570947479.db2.gz VHDQQIXVWRVJFU-UHFFFAOYSA-N 0 0 392.267 4.801 50 30 GJEARN Oc1ccc(Br)cc1C=Nc1ccc2nn(-c3ccccc3)nc2c1 ZINC000252588816 570997301 /nfs/dbraw/zinc/99/73/01/570997301.db2.gz AECYBXSBLFOOLX-UHFFFAOYSA-N 0 0 393.244 4.639 50 30 GJEARN COc1ccccc1NN=C(C(=O)c1ccccc1)N1CCCc2ccccc21 ZINC000002201462 571000676 /nfs/dbraw/zinc/00/06/76/571000676.db2.gz TYVSQJQRNGSAAT-LCUIJRPUSA-N 0 0 385.467 4.756 50 30 GJEARN CCc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccncc2)cc1 ZINC000045940564 571001810 /nfs/dbraw/zinc/00/18/10/571001810.db2.gz PRWXOGSQGKAMBH-UHFFFAOYSA-N 0 0 386.499 4.659 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(C)C)c2)c1 ZINC000045940536 571001886 /nfs/dbraw/zinc/00/18/86/571001886.db2.gz RXKHIQPHOHEGBX-UHFFFAOYSA-N 0 0 386.499 4.912 50 30 GJEARN CN1C(=O)/C(=C2\Sc3ccccc3N2C)SC1=Nc1ccc(Cl)cc1 ZINC000252619654 571024591 /nfs/dbraw/zinc/02/45/91/571024591.db2.gz LSBGHCSSHKLWGM-JCDCWWFNSA-N 0 0 387.917 4.944 50 30 GJEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(N4CCCCCC4)nc3)sc2C1 ZINC000084700275 571031540 /nfs/dbraw/zinc/03/15/40/571031540.db2.gz LWJPXEAWDXKNNW-HNNXBMFYSA-N 0 0 394.544 4.772 50 30 GJEARN CCCOc1ccc(CN=Nc2ccnc(SCc3ccccc3)n2)c(O)c1 ZINC000252621952 571033940 /nfs/dbraw/zinc/03/39/40/571033940.db2.gz NLDKERHCMXUNOR-UHFFFAOYSA-N 0 0 394.500 4.709 50 30 GJEARN S=c1[nH]ncn1N=Cc1cc(Cl)ccc1OCc1cccc(Cl)c1 ZINC000252623847 571035816 /nfs/dbraw/zinc/03/58/16/571035816.db2.gz PANIHVVAWWVDIQ-UHFFFAOYSA-N 0 0 379.272 4.709 50 30 GJEARN Cc1ccc(C(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2)cc1 ZINC000004189338 230833007 /nfs/dbraw/zinc/83/30/07/230833007.db2.gz ZMAQUZIEVNDWPU-QNGOZBTKSA-N 0 0 383.403 4.559 50 30 GJEARN Cc1nc2cc(F)ccc2cc1C(=O)N[C@H]1CC[C@H](Nc2ccccn2)CC1 ZINC000328591985 231046151 /nfs/dbraw/zinc/04/61/51/231046151.db2.gz KIMJXQBZSNVPOF-IYARVYRRSA-N 0 0 378.451 4.805 50 30 GJEARN Cc1c(/N=C/C(Br)=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000001501778 212248172 /nfs/dbraw/zinc/24/81/72/212248172.db2.gz UGNWTBCPOIOSID-MGJRNWPKSA-N 0 0 396.288 4.623 50 30 GJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3C)n2)cc1 ZINC000000968849 212199728 /nfs/dbraw/zinc/19/97/28/212199728.db2.gz QVZALEUIEIJRBP-UHFFFAOYSA-N 0 0 389.480 4.668 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2COCc1ccccc1 ZINC000000628805 212165413 /nfs/dbraw/zinc/16/54/13/212165413.db2.gz VNJGUCONFOZMJY-UHFFFAOYSA-N 0 0 393.527 4.709 50 30 GJEARN C=CCc1ccc(OCc2ccc(C(=O)N3CCc4ccccc43)o2)c(OC)c1 ZINC000000812264 212099201 /nfs/dbraw/zinc/09/92/01/212099201.db2.gz HIWRDHGORWQJNF-UHFFFAOYSA-N 0 0 389.451 4.799 50 30 GJEARN C=C(C)CNC(=S)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C(C)(C)C)C2 ZINC000000985782 212100350 /nfs/dbraw/zinc/10/03/50/212100350.db2.gz OGDIEMHNSFULNB-CYBMUJFWSA-N 0 0 394.606 4.938 50 30 GJEARN C=CCN1C[C@@H](c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)CC1=O ZINC000004385993 212077773 /nfs/dbraw/zinc/07/77/73/212077773.db2.gz YYDPMXSIBDYZQS-IBGZPJMESA-N 0 0 387.527 4.884 50 30 GJEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 ZINC000004684717 206228042 /nfs/dbraw/zinc/22/80/42/206228042.db2.gz CBWVOGVHAHVXKT-LJQANCHMSA-N 0 0 379.847 4.708 50 30 GJEARN C=CCN(CC=C)C(=O)CSc1nnc(Nc2ccc(C(C)C)cc2)s1 ZINC000006650375 206230009 /nfs/dbraw/zinc/23/00/09/206230009.db2.gz LTSZEMDLIAQYGB-UHFFFAOYSA-N 0 0 388.562 4.698 50 30 GJEARN C#CCOc1c(Br)cc(CNc2ccccc2)cc1Br ZINC000002093818 206248637 /nfs/dbraw/zinc/24/86/37/206248637.db2.gz XFCMZYDBJCILDT-UHFFFAOYSA-N 0 0 395.094 4.836 50 30 GJEARN C=CCOc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1OCC=C ZINC000002081076 206249144 /nfs/dbraw/zinc/24/91/44/206249144.db2.gz RKRKNIKJZWXVMD-AQTBWJFISA-N 0 0 395.842 4.814 50 30 GJEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@](C)(CC)OC3 ZINC000002318417 206249314 /nfs/dbraw/zinc/24/93/14/206249314.db2.gz LIWURRRUKBIOHM-NRFANRHFSA-N 0 0 398.553 4.967 50 30 GJEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3 ZINC000020827066 206252624 /nfs/dbraw/zinc/25/26/24/206252624.db2.gz RGELWQWWGGEGNO-UHFFFAOYSA-N 0 0 389.590 4.619 50 30 GJEARN C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OCC)c(O)c1 ZINC000013127161 206294554 /nfs/dbraw/zinc/29/45/54/206294554.db2.gz DCQWFQSQTHYGSR-UHFFFAOYSA-N 0 0 393.443 4.577 50 30 GJEARN COc1cc(/C=C2\Oc3cc(OCC=C(C)C)ccc3C2=O)cc(OC)c1OC ZINC000012862102 206294899 /nfs/dbraw/zinc/29/48/99/206294899.db2.gz MNDDRLXFXYXIRC-GRSHGNNSSA-N 0 0 396.439 4.674 50 30 biogenic GJEARN COC(=O)CSc1nc(-c2ccccc2)cc(-c2cccc(F)c2)c1C#N ZINC000000652838 206312755 /nfs/dbraw/zinc/31/27/55/206312755.db2.gz HOYSORCPFGYUPJ-UHFFFAOYSA-N 0 0 378.428 4.691 50 30 GJEARN COc1ccc(OC)c([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CCC3)c1 ZINC000000717355 206319506 /nfs/dbraw/zinc/31/95/06/206319506.db2.gz QZXDBPZAHOWTSE-HSZRJFAPSA-N 0 0 386.451 4.817 50 30 GJEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)cc1)C1=C(CCCC1=O)N2 ZINC000000937272 206335981 /nfs/dbraw/zinc/33/59/81/206335981.db2.gz JEYCKUZMIHXEKX-SUMWQHHRSA-N 0 0 395.528 4.533 50 30 GJEARN Cc1ccsc1/C=N/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000001087082 206351326 /nfs/dbraw/zinc/35/13/26/206351326.db2.gz CYUYGWDCEUILGH-KGENOOAVSA-N 0 0 382.510 4.559 50 30 GJEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000001129707 206356881 /nfs/dbraw/zinc/35/68/81/206356881.db2.gz CUMQTBBCRKWYIO-SZNDQCEHSA-N 0 0 397.496 4.654 50 30 GJEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc2C1 ZINC000001413060 206379732 /nfs/dbraw/zinc/37/97/32/206379732.db2.gz JMOKCAZNCATAPL-ZDUSSCGKSA-N 0 0 383.473 4.931 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(C=Cc2ccc(OC)cc2)C[C@H]1c1ccccc1 ZINC000001469187 206382574 /nfs/dbraw/zinc/38/25/74/206382574.db2.gz OAHIDUFZCWDTRO-QOWNCMNNSA-N 0 0 376.452 4.571 50 30 GJEARN CCCc1cc(N2CCN(c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000001472976 206384713 /nfs/dbraw/zinc/38/47/13/206384713.db2.gz VYQRQZCVQOMNOC-UHFFFAOYSA-N 0 0 395.510 4.638 50 30 GJEARN CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1cccc2ccccc21)C(C#N)C#N ZINC000001187578 206365044 /nfs/dbraw/zinc/36/50/44/206365044.db2.gz ZZCZBMVHONJCBA-DHIUTWEWSA-N 0 0 399.425 4.570 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001189077 206365064 /nfs/dbraw/zinc/36/50/64/206365064.db2.gz YENPMDRUYZHTDF-SFHVURJKSA-N 0 0 390.439 4.759 50 30 GJEARN Cc1c(/N=C/c2cc3ccc(C)cc3nc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000001197828 206366247 /nfs/dbraw/zinc/36/62/47/206366247.db2.gz ZLNSUFKWLVWWRK-ZMOGYAJESA-N 0 0 390.874 4.745 50 30 GJEARN COCCN1C(=O)/C(=C/c2ccc(SC)cc2)S/C1=N\c1ccccc1 ZINC000002783023 206434715 /nfs/dbraw/zinc/43/47/15/206434715.db2.gz UOJBQRVMBCLZMP-PTPABZONSA-N 0 0 384.526 4.659 50 30 GJEARN C[C@H](C#N)Sc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 ZINC000002637570 206423750 /nfs/dbraw/zinc/42/37/50/206423750.db2.gz MBBDQECIICEOKG-GFCCVEGCSA-N 0 0 379.466 4.711 50 30 GJEARN Clc1ccc(C=NNc2cc(-c3ccccc3)nc3ncnn32)c(Cl)c1 ZINC000004334691 206516771 /nfs/dbraw/zinc/51/67/71/206516771.db2.gz MNNPRGNOTCKGQX-LSHDLFTRSA-N 0 0 383.242 4.544 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1OCC ZINC000004918609 206572629 /nfs/dbraw/zinc/57/26/29/206572629.db2.gz VQKRHHLOQQMXAL-KNQAVFIVSA-N 0 0 382.431 4.544 50 30 GJEARN Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000005697224 206625169 /nfs/dbraw/zinc/62/51/69/206625169.db2.gz QSCIZHIRAXFDOO-XXUOATAPSA-N 0 0 390.531 4.765 50 30 GJEARN CCn1c2ccccc2c(-c2cn3c(C#N)c(C#N)nc3[nH]2)c1-c1ccccc1 ZINC000006908126 206693260 /nfs/dbraw/zinc/69/32/60/206693260.db2.gz NKBCMWBOZREIHD-UHFFFAOYSA-N 0 0 376.423 4.714 50 30 GJEARN CC(=O)[C@@H]1[C@H](c2ccc(OC(C)C)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000016037894 207072267 /nfs/dbraw/zinc/07/22/67/207072267.db2.gz WTCVWOQOQLSCBX-RBZQAINGSA-N 0 0 397.478 4.590 50 30 GJEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2ccc(C)c(C)c2)c1C#N ZINC000016656102 207076099 /nfs/dbraw/zinc/07/60/99/207076099.db2.gz QXYNHXALMSKQAY-GOSISDBHSA-N 0 0 397.544 4.503 50 30 GJEARN O=C1CCCC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)c1cc3c(cc1N2)OCO3 ZINC000018200314 207094722 /nfs/dbraw/zinc/09/47/22/207094722.db2.gz BUSJQFAAKASJGC-IBGZPJMESA-N 0 0 387.357 4.999 50 30 GJEARN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3c(F)cccc3Cl)S2)cc1 ZINC000018272485 207098652 /nfs/dbraw/zinc/09/86/52/207098652.db2.gz QLGGZJSOQFEMDZ-YBEGLDIGSA-N 0 0 376.840 4.769 50 30 GJEARN COc1ccc(-c2nc3ccccc3c(N=NC(C)c3ccc(O)cc3)n2)cc1 ZINC000020023550 207174634 /nfs/dbraw/zinc/17/46/34/207174634.db2.gz RXZPMPVCUHRBLJ-CVKSISIWSA-N 0 0 384.439 4.847 50 30 GJEARN CCc1c(C#N)c(N)nc(SCC(=O)c2ccc(-c3ccccc3)cc2)c1C#N ZINC000020840966 207215459 /nfs/dbraw/zinc/21/54/59/207215459.db2.gz XCLURAJACVVRPK-UHFFFAOYSA-N 0 0 398.491 4.612 50 30 GJEARN COc1cccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 ZINC000100007471 208369955 /nfs/dbraw/zinc/36/99/55/208369955.db2.gz DYMPFKAJGNBRJR-HXUWFJFHSA-N 0 0 398.499 4.554 50 30 GJEARN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1 ZINC000002844060 208867666 /nfs/dbraw/zinc/86/76/66/208867666.db2.gz MLXPXGVZOACIEN-PDGQHHTCSA-N 0 0 383.856 4.589 50 30 GJEARN O[C@](c1ccc2ncccc2c1)(c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F ZINC000002323077 220522200 /nfs/dbraw/zinc/52/22/00/220522200.db2.gz RBIQKVOJNSGRLQ-MRXNPFEDSA-N 0 0 393.233 4.729 50 30 GJEARN N#Cc1c(NC(=S)NC(=O)c2ccccc2F)sc2c1CCCCCC2 ZINC000002316720 220522297 /nfs/dbraw/zinc/52/22/97/220522297.db2.gz OVYORJYIFBYSKD-UHFFFAOYSA-N 0 0 387.505 4.545 50 30 GJEARN CC(C)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000002459091 220535952 /nfs/dbraw/zinc/53/59/52/220535952.db2.gz LTYBVAFAFJBDMD-GOSISDBHSA-N 0 0 387.838 4.713 50 30 GJEARN Cc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)c1C ZINC000003587094 220657961 /nfs/dbraw/zinc/65/79/61/220657961.db2.gz ZFOCOVMSMVKZRD-YDZHTSKRSA-N 0 0 380.492 4.613 50 30 GJEARN C[C@H]1CCc2sc(NC(=O)c3ccc(Br)s3)c(C#N)c2C1 ZINC000004070210 220675676 /nfs/dbraw/zinc/67/56/76/220675676.db2.gz ZFPSQCIIBOMBMJ-QMMMGPOBSA-N 0 0 381.320 4.821 50 30 GJEARN CCCCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(OC)cc1 ZINC000004242096 220696804 /nfs/dbraw/zinc/69/68/04/220696804.db2.gz PWVWKXOQBFPKIS-UHFFFAOYSA-N 0 0 378.501 4.918 50 30 GJEARN Cc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1cccc2ccccc12 ZINC000004180903 220690454 /nfs/dbraw/zinc/69/04/54/220690454.db2.gz JZJNTXKFKYBQFR-YDZHTSKRSA-N 0 0 395.426 4.664 50 30 GJEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4ccccc4)nn3[C@H]2c2ccc(F)cc2)C1 ZINC000004180971 220690699 /nfs/dbraw/zinc/69/06/99/220690699.db2.gz TYVNSZIKYLFXLE-FQEVSTJZSA-N 0 0 388.446 4.742 50 30 GJEARN COC(=O)c1c2ccccc2[nH]c1C(=NNc1ccccc1)c1ccc(F)cc1 ZINC000004670299 220743625 /nfs/dbraw/zinc/74/36/25/220743625.db2.gz HBQXQCSENHSHSG-SZXQPVLSSA-N 0 0 387.414 4.958 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1ccc(CC)cc1 ZINC000004919242 220792124 /nfs/dbraw/zinc/79/21/24/220792124.db2.gz IOLZPMSLGGJZPA-GGAORHGYSA-N 0 0 378.468 4.577 50 30 GJEARN Cc1cc(C)cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c1 ZINC000007794834 221012031 /nfs/dbraw/zinc/01/20/31/221012031.db2.gz RDKXCDRKOJAUAF-UHFFFAOYSA-N 0 0 380.498 4.571 50 30 GJEARN N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCc2ccccc2C1 ZINC000012418876 221192067 /nfs/dbraw/zinc/19/20/67/221192067.db2.gz SQPGAXSICJWERG-UHFFFAOYSA-N 0 0 397.434 4.948 50 30 GJEARN C[C@@H]1C(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C(=O)N1c1ccccc1 ZINC000012775227 221230178 /nfs/dbraw/zinc/23/01/78/221230178.db2.gz KSMGYIBMWAUAPG-QGZVFWFLSA-N 0 0 381.435 4.583 50 30 GJEARN CC(C)(C)C(=O)COC(=O)c1ccccc1SCc1cc(C#N)ccc1F ZINC000012976657 221251054 /nfs/dbraw/zinc/25/10/54/221251054.db2.gz XFSVABZZKZTXIQ-UHFFFAOYSA-N 0 0 385.460 4.762 50 30 GJEARN Cc1nc2c(cc(OC[C@H](O)COc3ccc(C#N)cc3)c3ccsc32)s1 ZINC000012981817 221251967 /nfs/dbraw/zinc/25/19/67/221251967.db2.gz HRGJMPFIOIOCGO-CQSZACIVSA-N 0 0 396.493 4.510 50 30 GJEARN CCc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N ZINC000013328541 221265291 /nfs/dbraw/zinc/26/52/91/221265291.db2.gz HCRACESYTOBYAV-UHFFFAOYSA-N 0 0 381.457 4.715 50 30 GJEARN CCCN(CCC)c1nc(NCc2ccccc2)c(C#N)c2c1CN(CC)CC2 ZINC000013764200 221288426 /nfs/dbraw/zinc/28/84/26/221288426.db2.gz AAQOLOLYQFPZEA-UHFFFAOYSA-N 0 0 391.563 4.570 50 30 GJEARN COc1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc(Cl)c1OC(C)C ZINC000015597940 221337526 /nfs/dbraw/zinc/33/75/26/221337526.db2.gz GQQUENLFYIWWTM-UHFFFAOYSA-N 0 0 379.243 4.913 50 30 GJEARN COc1ccc(-c2cc(-c3cccc(Br)c3)c(C#N)c(N)n2)cc1 ZINC000018142419 221388353 /nfs/dbraw/zinc/38/83/53/221388353.db2.gz VRGKDTFQDYCZFO-UHFFFAOYSA-N 0 0 380.245 4.641 50 30 GJEARN Cc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c1C ZINC000064473513 136156847 /nfs/dbraw/zinc/15/68/47/136156847.db2.gz AAIDILCJYAFMDY-UHFFFAOYSA-N 0 0 384.483 4.578 50 30 GJEARN N#Cc1nc(CCC2CCCCC2)oc1N1CCN(c2ccccc2F)CC1 ZINC000096346356 136186669 /nfs/dbraw/zinc/18/66/69/136186669.db2.gz UVZPXVPHRKYLAQ-UHFFFAOYSA-N 0 0 382.483 4.525 50 30 GJEARN CCOc1ccccc1C(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C#N)cc1 ZINC000023322400 221591903 /nfs/dbraw/zinc/59/19/03/221591903.db2.gz ZPQFGAODNIHKGA-UHFFFAOYSA-N 0 0 388.471 4.692 50 30 GJEARN CCOc1ccc(-c2nc(Cc3noc(-c4ccc(C#N)cc4)n3)c(C)o2)cc1 ZINC000065247418 222116705 /nfs/dbraw/zinc/11/67/05/222116705.db2.gz NVPUEQOMQALCGV-UHFFFAOYSA-N 0 0 386.411 4.561 50 30 GJEARN c1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccc4c(c3)OCO4)n2)cc1 ZINC000032603883 518380004 /nfs/dbraw/zinc/38/00/04/518380004.db2.gz WYBFHVLXBCOOKC-MYYYXRDXSA-N 0 0 394.434 4.985 50 30 GJEARN C=C/C=N/N=C1/c2ccccc2C(=O)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1 ZINC000100202794 518657756 /nfs/dbraw/zinc/65/77/56/518657756.db2.gz DZDKTKPIBKYPSR-WHUHFWRHSA-N 0 0 392.458 4.861 50 30 GJEARN C=CCCC(=O)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2OC)C1 ZINC000014987831 518695007 /nfs/dbraw/zinc/69/50/07/518695007.db2.gz FYXIECQPPXFFKE-UHFFFAOYSA-N 0 0 394.496 4.659 50 30 GJEARN C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cc2cc(Cl)ccc2[nH]1 ZINC000005346189 518782777 /nfs/dbraw/zinc/78/27/77/518782777.db2.gz GEODNZRMYLNQEV-UHFFFAOYSA-N 0 0 384.863 4.667 50 30 GJEARN C=CCN(Cc1csc(CC(=O)Nc2ccccc2C)n1)Cc1cccs1 ZINC000072274736 518795574 /nfs/dbraw/zinc/79/55/74/518795574.db2.gz XIJUKKJMQDKWJS-UHFFFAOYSA-N 0 0 397.569 4.882 50 30 GJEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(Cl)ccc1Cl ZINC000005451810 518799430 /nfs/dbraw/zinc/79/94/30/518799430.db2.gz RQRRVQCEPAKPHN-UHFFFAOYSA-N 0 0 388.254 4.872 50 30 GJEARN C=CCNC(=O)c1cc2scc(Br)c2n1Cc1cccc(F)c1 ZINC000037544007 518933677 /nfs/dbraw/zinc/93/36/77/518933677.db2.gz OZPBWZINSOGDNA-UHFFFAOYSA-N 0 0 393.281 4.569 50 30 GJEARN C=CCOc1ccc(-c2nc(C(=O)Nc3ccc(C)cc3)cs2)cc1OC ZINC000034712241 519007727 /nfs/dbraw/zinc/00/77/27/519007727.db2.gz ZYRAOODLRZBPDJ-UHFFFAOYSA-N 0 0 380.469 4.944 50 30 GJEARN C=CCOc1ccc(-c2nn3c(nnc3C34CC5CC(CC(C5)C3)C4)s2)cc1 ZINC000080346245 519009595 /nfs/dbraw/zinc/00/95/95/519009595.db2.gz QRLBJKUJDJCVPP-UHFFFAOYSA-N 0 0 392.528 4.885 50 30 GJEARN C=CCn1c(=O)c2c3c(sc2nc1SCCOc1ccccc1)CCCC3 ZINC000002362007 519159314 /nfs/dbraw/zinc/15/93/14/519159314.db2.gz AVRVNCKHIPMASB-UHFFFAOYSA-N 0 0 398.553 4.694 50 30 GJEARN C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)c1ccccc1 ZINC000008185691 519187499 /nfs/dbraw/zinc/18/74/99/519187499.db2.gz MIWXTLIXKIVAAP-HNNXBMFYSA-N 0 0 397.475 4.546 50 30 GJEARN C=CCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nnc1C1CCCCC1 ZINC000003346575 519209583 /nfs/dbraw/zinc/20/95/83/519209583.db2.gz MKQMDNVKHIPXQG-SOLBZPMBSA-N 0 0 390.597 4.545 50 30 GJEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(C)cc1 ZINC000005477630 519211157 /nfs/dbraw/zinc/21/11/57/519211157.db2.gz RFJXSBWFCCZCTR-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccc(F)cc1 ZINC000002227946 519211216 /nfs/dbraw/zinc/21/12/16/519211216.db2.gz FAOFNMSHRKFSTI-UHFFFAOYSA-N 0 0 396.491 4.618 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccc(C)cc1 ZINC000002848098 519211493 /nfs/dbraw/zinc/21/14/93/519211493.db2.gz WKUVVNYPLFGRAD-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C1CCCCC1 ZINC000006313075 519217323 /nfs/dbraw/zinc/21/73/23/519217323.db2.gz LVPJJBYPUKXRHS-UHFFFAOYSA-N 0 0 392.475 4.521 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1ccco1 ZINC000005025152 519223988 /nfs/dbraw/zinc/22/39/88/519223988.db2.gz IZGHCINAXXZOMU-UHFFFAOYSA-N 0 0 396.516 4.752 50 30 GJEARN C=CCn1c(SCc2cccc(C)c2)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346053 519241914 /nfs/dbraw/zinc/24/19/14/519241914.db2.gz XANIJZNFQWRTRT-UHFFFAOYSA-N 0 0 381.501 4.749 50 30 GJEARN C=CCn1c(SCc2nc(-c3cccs3)no2)nnc1C1CCCCC1 ZINC000007045151 519246520 /nfs/dbraw/zinc/24/65/20/519246520.db2.gz YJLIDRYQODRMLR-UHFFFAOYSA-N 0 0 387.534 4.916 50 30 GJEARN C=CCn1c(SCc2csc(CC)n2)nc2ccc(Cl)cc2c1=O ZINC000022054955 519246995 /nfs/dbraw/zinc/24/69/95/519246995.db2.gz GDHRULVMKGTJJN-UHFFFAOYSA-N 0 0 377.922 4.547 50 30 GJEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(C)cc1 ZINC000101284769 520038707 /nfs/dbraw/zinc/03/87/07/520038707.db2.gz DHUNNRKWIQTREH-HXUWFJFHSA-N 0 0 382.508 4.779 50 30 GJEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccccc1F ZINC000101284752 520039664 /nfs/dbraw/zinc/03/96/64/520039664.db2.gz DIFSIQRHLOBRCM-LJQANCHMSA-N 0 0 386.471 4.610 50 30 GJEARN CCCCCCCNC(=O)C1CCN(c2cc(-c3ccc(C)cc3)ncn2)CC1 ZINC000102310032 520053068 /nfs/dbraw/zinc/05/30/68/520053068.db2.gz JNEVEUDKDRVVPK-UHFFFAOYSA-N 0 0 394.563 4.755 50 30 GJEARN CCCCCOc1ccc(C=NN2C(=S)N=NC2COc2ccccc2)cc1 ZINC000002280276 520249841 /nfs/dbraw/zinc/24/98/41/520249841.db2.gz UOOMTJFQLCVIKS-PXLXIMEGSA-N 0 0 396.516 4.597 50 30 GJEARN CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCCc2ccccc2)C1 ZINC000100424414 520252778 /nfs/dbraw/zinc/25/27/78/520252778.db2.gz JDONCFHNIWSANY-UHFFFAOYSA-N 0 0 378.541 4.901 50 30 GJEARN CCNc1c2ccccc2oc(=O)c1NC(=O)Nc1ccccc1C(F)(F)F ZINC000028048733 520257422 /nfs/dbraw/zinc/25/74/22/520257422.db2.gz LXLCPPPXRJIAJB-UHFFFAOYSA-N 0 0 391.349 4.901 50 30 GJEARN CCOC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)c1ccccc1 ZINC000004764674 520394648 /nfs/dbraw/zinc/39/46/48/520394648.db2.gz STHDWXNFQXMXMZ-RGEXLXHISA-N 0 0 391.379 4.684 50 30 GJEARN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCc1ccccc1F ZINC000020034000 520622591 /nfs/dbraw/zinc/62/25/91/520622591.db2.gz SFBYQJCFPZNPPB-OVCLIPMQSA-N 0 0 389.810 4.773 50 30 GJEARN CCOc1cc(/C=C\C(=O)c2cccnc2)cc(Br)c1OCC ZINC000096766353 520637502 /nfs/dbraw/zinc/63/75/02/520637502.db2.gz HCOSGUHFHXIRJH-FPLPWBNLSA-N 0 0 376.250 4.538 50 30 GJEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccs2)C2=C(CCCC2=O)N1 ZINC000019972800 520820318 /nfs/dbraw/zinc/82/03/18/520820318.db2.gz NMKGCVMTYKLAFU-OAQYLSRUSA-N 0 0 385.529 4.982 50 30 GJEARN CCOc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2ccc(Cl)cc2)cc1 ZINC000032639554 520847832 /nfs/dbraw/zinc/84/78/32/520847832.db2.gz QPUFAYFNZXOOIP-UYRXBGFRSA-N 0 0 397.858 4.616 50 30 GJEARN CCOC(=O)N1C/C(=C/c2ccc(C)cc2)C(=O)/C(=C\c2ccc(C)cc2)C1 ZINC000033305361 520922588 /nfs/dbraw/zinc/92/25/88/520922588.db2.gz ZBPLYSPEMKFAPP-JZTLMNBPSA-N 0 0 375.468 4.812 50 30 GJEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O ZINC000005967431 521216525 /nfs/dbraw/zinc/21/65/25/521216525.db2.gz LVCJVKJQDGAZKB-MNAFEPAFSA-N 0 0 394.467 4.931 50 30 GJEARN CCOC(=O)c1c(C)oc2c1C(=CNc1cccc(C)n1)C(=O)c1ccccc1-2 ZINC000100288468 521403069 /nfs/dbraw/zinc/40/30/69/521403069.db2.gz VOFBJLYWAXWOBX-ATVHPVEESA-N 0 0 388.423 4.784 50 30 GJEARN CCOC(=O)c1sc(N=NCc2ccccc2OCc2ccccc2)nc1C ZINC000003959065 521610505 /nfs/dbraw/zinc/61/05/05/521610505.db2.gz SAIHHIAREVOTMY-LPYMAVHISA-N 0 0 395.484 4.653 50 30 GJEARN CCCN(CCC)c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000005735789 521650290 /nfs/dbraw/zinc/65/02/90/521650290.db2.gz RUUDEXGJMFBSSD-XIEYBQDHSA-N 0 0 390.531 4.861 50 30 GJEARN COc1cc(/C=C2/CC(C)C/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O ZINC000017251958 521950336 /nfs/dbraw/zinc/95/03/36/521950336.db2.gz KJKKTQIBPSRXAG-IWSCKCOWSA-N 0 0 380.440 4.581 50 30 GJEARN COc1cc(/C=C2\C(=O)c3ccccc3O[C@H]2c2ccccc2)cc(OC)c1O ZINC000096766967 521962133 /nfs/dbraw/zinc/96/21/33/521962133.db2.gz DXRWKXRUYSYECY-VHFIJRQBSA-N 0 0 388.419 4.809 50 30 GJEARN COc1cc(/C=C\C(=O)Nc2ccc(-c3ccccc3)cc2)ccc1OCC#N ZINC000096608707 521978384 /nfs/dbraw/zinc/97/83/84/521978384.db2.gz HFHGILFKARJZSC-ZSOIEALJSA-N 0 0 384.435 4.916 50 30 GJEARN COc1cc(/C=N/n2cnnc2SCc2ccc(C)cc2)ccc1OC(C)C ZINC000000940387 522003766 /nfs/dbraw/zinc/00/37/66/522003766.db2.gz FAQDJLVTDSKRRD-FSJBWODESA-N 0 0 396.516 4.557 50 30 GJEARN CO/N=C(/C[S@@](=O)Cc1ccccc1Cl)c1ccc(Cl)cc1Cl ZINC000001382763 522736447 /nfs/dbraw/zinc/73/64/47/522736447.db2.gz FLMXZANYTZJQBV-VUHHOQONSA-N 0 0 390.719 4.946 50 30 GJEARN COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccccc2)c1 ZINC000004029841 523541999 /nfs/dbraw/zinc/54/19/99/523541999.db2.gz BPVLTELEIQKMEH-NTCAYCPXSA-N 0 0 388.419 4.819 50 30 biogenic GJEARN COc1ccc(C(=O)Nc2cccc(/C=C3/COc4ccccc4C3=O)c2)cc1 ZINC000033527646 523755939 /nfs/dbraw/zinc/75/59/39/523755939.db2.gz JJSUSZHHCKDVBR-AQTBWJFISA-N 0 0 385.419 4.606 50 30 GJEARN COc1ccc(C(=O)Oc2ccccc2/C=C/C(=O)c2ccccc2)cc1OC ZINC000004039146 523776528 /nfs/dbraw/zinc/77/65/28/523776528.db2.gz RSAHIELLERVXSQ-WYMLVPIESA-N 0 0 388.419 4.819 50 30 biogenic GJEARN CCc1ccc(NN=C(C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 ZINC000005023384 523961746 /nfs/dbraw/zinc/96/17/46/523961746.db2.gz SSUIWMLTMJPKTA-UQQQWYQISA-N 0 0 392.484 4.729 50 30 GJEARN CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000007055944 524008105 /nfs/dbraw/zinc/00/81/05/524008105.db2.gz BKZRGVRVFIYCPX-PXNMLYILSA-N 0 0 378.211 4.670 50 30 GJEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3ccccc3s2)c1 ZINC000005629126 524409741 /nfs/dbraw/zinc/40/97/41/524409741.db2.gz KDJYVRAACUIMBL-UHFFFAOYSA-N 0 0 381.526 4.952 50 30 GJEARN O=C(/C=C\c1ccc(-c2ccccc2F)o1)c1ccc(N2CCOCC2)c(F)c1 ZINC000096793852 534792978 /nfs/dbraw/zinc/79/29/78/534792978.db2.gz ZRIKFXQGLXDISX-TWGQIWQCSA-N 0 0 395.405 4.958 50 30 GJEARN Cc1cccc2c1N(C)C(=O)C2=C1SC(=Nc2ccccc2Cl)NC1=O ZINC000017154701 524950521 /nfs/dbraw/zinc/95/05/21/524950521.db2.gz GCCIKRPOPXAZHN-JQIJEIRASA-N 0 0 383.860 4.727 50 30 GJEARN C[S@@](=O)C1(CNC(=O)C=Cc2ccc(-c3ccc(F)cc3)s2)CCC1 ZINC000328598566 525360190 /nfs/dbraw/zinc/36/01/90/525360190.db2.gz NGNOIISYYAWDPN-GVODCENMSA-N 0 0 377.506 4.825 50 30 GJEARN COc1ccc2nc(Cl)c(CN=Nc3nc4ccccc4nc3Cl)cc2c1 ZINC000004648784 525667836 /nfs/dbraw/zinc/66/78/36/525667836.db2.gz GNHFMSDYUMUSFT-LSHDLFTRSA-N 0 0 398.253 4.939 50 30 GJEARN COc1cccc(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)c1OC ZINC000012663019 525767095 /nfs/dbraw/zinc/76/70/95/525767095.db2.gz YVOPWSASDINVMU-XKZIYDEJSA-N 0 0 388.419 4.899 50 30 biogenic GJEARN Cc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Cl)cc3)C2)cc1 ZINC000009358964 525792811 /nfs/dbraw/zinc/79/28/11/525792811.db2.gz OWMDBPXZHUGWRW-KKSFZXQISA-N 0 0 390.874 4.656 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000104091201 525945658 /nfs/dbraw/zinc/94/56/58/525945658.db2.gz OBVMAYOVAITCBE-JBCNATCCSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000100003726 525952028 /nfs/dbraw/zinc/95/20/28/525952028.db2.gz LWERPKAZMDEKDX-FQEVSTJZSA-N 0 0 382.500 4.854 50 30 GJEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1 ZINC000013207875 526269559 /nfs/dbraw/zinc/26/95/59/526269559.db2.gz CTSUNANNKYAALK-IBGZPJMESA-N 0 0 393.826 4.712 50 30 GJEARN N#CCOc1ccc(NC(=O)CCCCc2ccc(Br)cc2)cc1 ZINC000040130679 526475021 /nfs/dbraw/zinc/47/50/21/526475021.db2.gz YVGHSNOGLVFZRE-UHFFFAOYSA-N 0 0 387.277 4.703 50 30 GJEARN N#C[C@H]1[C@@H](c2ccccc2OCc2ccccc2)CC(=O)N1Cc1ccccc1 ZINC000026896058 526513201 /nfs/dbraw/zinc/51/32/01/526513201.db2.gz CKJFHSWJICRUCJ-PKTZIBPZSA-N 0 0 382.463 4.674 50 30 GJEARN N#C[C@]1(c2nc3ccccc3s2)Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]21 ZINC000012699597 526515498 /nfs/dbraw/zinc/51/54/98/526515498.db2.gz WDKULCAFDLBKAR-PZJWPPBQSA-N 0 0 390.468 4.581 50 30 GJEARN CC(C)(C)c1cc(C=NNc2cn[nH]c(=O)c2Cl)cc(C(C)(C)C)c1O ZINC000031858827 526746887 /nfs/dbraw/zinc/74/68/87/526746887.db2.gz NKTQHAQTPXEYSG-NKVSQWTQSA-N 0 0 376.888 4.582 50 30 GJEARN CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC2CCCCC2)n1 ZINC000008993225 526753379 /nfs/dbraw/zinc/75/33/79/526753379.db2.gz XYRXBJNTTGHRKY-UHFFFAOYSA-N 0 0 399.482 4.811 50 30 GJEARN Cc1sc(C2=C(N)N(c3ccc(C(C)C)cc3)CC2=O)nc1-c1ccccc1 ZINC000034770115 526875636 /nfs/dbraw/zinc/87/56/36/526875636.db2.gz KNFPWAHVWDYREF-UHFFFAOYSA-N 0 0 389.524 4.959 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000102885989 526955497 /nfs/dbraw/zinc/95/54/97/526955497.db2.gz BZPGCXSSPUFVMA-GROYHEBESA-N 0 0 399.855 4.616 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000102800940 526956498 /nfs/dbraw/zinc/95/64/98/526956498.db2.gz VEBHJJSYJUPMRO-YDJIHCHBSA-N 0 0 389.838 4.966 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccccc1)c1ccccc1 ZINC000102800942 526956733 /nfs/dbraw/zinc/95/67/33/526956733.db2.gz VEBHJJSYJUPMRO-NHFXJNLRSA-N 0 0 389.838 4.966 50 30 GJEARN O=C1c2c(ccc(Br)c2Cl)NC1=CNc1cccc([N+](=O)[O-])c1 ZINC000100833214 527119423 /nfs/dbraw/zinc/11/94/23/527119423.db2.gz LFWBSVGAFCIAKA-KPKJPENVSA-N 0 0 394.612 4.572 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc2ccccc2o1 ZINC000006303998 527337044 /nfs/dbraw/zinc/33/70/44/527337044.db2.gz VNMAFAMJITWMTN-UHFFFAOYSA-N 0 0 390.468 4.608 50 30 GJEARN C=CCn1c(S[C@H](C)c2nnc(C)o2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000048187487 527346937 /nfs/dbraw/zinc/34/69/37/527346937.db2.gz QBLGRLSZBIPHCU-CYBMUJFWSA-N 0 0 383.521 4.973 50 30 GJEARN O=[N+]([O-])c1cccc(-c2csc(N=NCc3c(Cl)cccc3Cl)n2)c1 ZINC000009319716 527381105 /nfs/dbraw/zinc/38/11/05/527381105.db2.gz YXDXQODZDKBBTD-UFWORHAWSA-N 0 0 393.255 4.893 50 30 GJEARN O=c1[nH]c(NN=Cc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2 ZINC000017113165 527439843 /nfs/dbraw/zinc/43/98/43/527439843.db2.gz YOUVNSNIWCDBLT-PCLIKHOPSA-N 0 0 384.483 4.641 50 30 GJEARN O=C(NCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc2ccccc21 ZINC000005352638 527584988 /nfs/dbraw/zinc/58/49/88/527584988.db2.gz UQQJYSSJQZNHAO-UHFFFAOYSA-N 0 0 378.819 4.879 50 30 GJEARN O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1c(F)cccc1F ZINC000082117789 527587644 /nfs/dbraw/zinc/58/76/44/527587644.db2.gz WLGUXCKVGBJSHN-QGZVFWFLSA-N 0 0 388.414 4.551 50 30 GJEARN O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000096767035 527655683 /nfs/dbraw/zinc/65/56/83/527655683.db2.gz RHLSPOBRYGVJDW-NVNXTCNLSA-N 0 0 399.490 4.998 50 30 GJEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cc(C)ccc2C)cc1 ZINC000046125704 570209895 /nfs/dbraw/zinc/20/98/95/570209895.db2.gz YTANZGMMBZAHQY-UHFFFAOYSA-N 0 0 386.499 4.659 50 30 GJEARN CCc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cc(C)ccc2C)cc1 ZINC000046127556 570210520 /nfs/dbraw/zinc/21/05/20/570210520.db2.gz XOHKSLDNJISXQJ-UHFFFAOYSA-N 0 0 386.499 4.659 50 30 GJEARN C=CCN(C(=O)c1cc(C)nc2c1cnn2Cc1cccs1)c1ccccc1 ZINC000048303700 570231834 /nfs/dbraw/zinc/23/18/34/570231834.db2.gz MGHIJWZYFOTPPO-UHFFFAOYSA-N 0 0 388.496 4.682 50 30 GJEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(C)cc2)nnc1-c1ccccc1OC ZINC000006076772 570235088 /nfs/dbraw/zinc/23/50/88/570235088.db2.gz CMVZWWRUZGCRDL-INIZCTEOSA-N 0 0 393.512 4.812 50 30 GJEARN C=CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1 ZINC000016292341 570249141 /nfs/dbraw/zinc/24/91/41/570249141.db2.gz DYARFSOUTKRAIK-UYRXBGFRSA-N 0 0 381.522 4.961 50 30 GJEARN Cc1ccc2c(ncc(C(=O)N3CCCCCC3)c2Nc2ccc(C#N)cc2)n1 ZINC000049004679 570262132 /nfs/dbraw/zinc/26/21/32/570262132.db2.gz QVAUSCZLSOTSPU-UHFFFAOYSA-N 0 0 385.471 4.570 50 30 GJEARN C=CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)nc1C ZINC000002708784 570274720 /nfs/dbraw/zinc/27/47/20/570274720.db2.gz LNFIVSBCKPUNFL-FMIVXFBMSA-N 0 0 384.501 4.744 50 30 GJEARN CC(C)c1cc(=O)oc2cc(OCC(=O)NCCc3ccc(F)cc3)ccc21 ZINC000021327368 570290402 /nfs/dbraw/zinc/29/04/02/570290402.db2.gz AHQSNQUPWFQSST-UHFFFAOYSA-N 0 0 383.419 4.634 50 30 GJEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCC ZINC000002895669 570317366 /nfs/dbraw/zinc/31/73/66/570317366.db2.gz PYOCKBFYIRMNOE-QFIPXVFZSA-N 0 0 397.515 4.787 50 30 GJEARN O=C(C=CNc1ccc(I)cc1)c1ccc(Cl)cc1 ZINC000002893266 570317500 /nfs/dbraw/zinc/31/75/00/570317500.db2.gz KAJOUJRYHQLTSY-MDZDMXLPSA-N 0 0 383.616 4.753 50 30 GJEARN C=CCn1c(C)nnc1S[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 ZINC000053422624 570322660 /nfs/dbraw/zinc/32/26/60/570322660.db2.gz OULRMZJTQJQEOV-HNNXBMFYSA-N 0 0 378.501 4.878 50 30 GJEARN COc1ccc2oc(-c3csc(NC(=O)c4ccc(C#N)cc4)n3)cc2c1 ZINC000010882567 570346236 /nfs/dbraw/zinc/34/62/36/570346236.db2.gz NMTFQAIWGIKZSI-UHFFFAOYSA-N 0 0 375.409 4.689 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc(CC)cc1 ZINC000004918269 570365462 /nfs/dbraw/zinc/36/54/62/570365462.db2.gz CZIXKSOTBAPGDL-FYYLOGMGSA-N 0 0 378.468 4.577 50 30 GJEARN CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 ZINC000118928062 570368653 /nfs/dbraw/zinc/36/86/53/570368653.db2.gz LNURYWGKYJSNOL-KCBYAGNOSA-N 0 0 396.575 4.869 50 30 GJEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cccc4ccccc43)C12 ZINC000004435976 570375342 /nfs/dbraw/zinc/37/53/42/570375342.db2.gz RYAXZGMQPYUCFF-IVZQSRNASA-N 0 0 398.491 4.909 50 30 GJEARN Cc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)cc1 ZINC000004520769 570381386 /nfs/dbraw/zinc/38/13/86/570381386.db2.gz OSHXQSBOVXMEIY-IERDGZPVSA-N 0 0 390.874 4.656 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000004624632 570388725 /nfs/dbraw/zinc/38/87/25/570388725.db2.gz UYMLFJLJPRNYKU-MRXNPFEDSA-N 0 0 394.298 4.770 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccccc1C ZINC000002849186 570395548 /nfs/dbraw/zinc/39/55/48/570395548.db2.gz WVDDYJBHTDKCQN-UHFFFAOYSA-N 0 0 392.528 4.787 50 30 GJEARN Cc1cccc(C[C@@H]2S/C(=N/N=C/c3ccco3)N(c3ccccc3)C2=O)c1 ZINC000004712943 570397087 /nfs/dbraw/zinc/39/70/87/570397087.db2.gz CTRZZOQXWBNCDT-IQZBWDKASA-N 0 0 389.480 4.669 50 30 GJEARN N#CC(=NNc1ccc(Br)cc1)c1nc(-c2ccccc2)cs1 ZINC000004712318 570397235 /nfs/dbraw/zinc/39/72/35/570397235.db2.gz JWJMOWFLWOZWDW-JCMHNJIXSA-N 0 0 383.274 4.912 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1ccc(F)cc1)OCCO3 ZINC000004759017 570404186 /nfs/dbraw/zinc/40/41/86/570404186.db2.gz GDYLMJKLMNWXDQ-NRFANRHFSA-N 0 0 379.431 4.798 50 30 GJEARN CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000004914516 570417794 /nfs/dbraw/zinc/41/77/94/570417794.db2.gz CJWFSDPPFHKYLS-XLIONFOSSA-N 0 0 393.458 4.619 50 30 GJEARN CC(=O)Nc1cccc(/N=C2\NN=C(c3sc4ccccc4c3C)CS2)c1 ZINC000026144223 570422946 /nfs/dbraw/zinc/42/29/46/570422946.db2.gz QPRKFDZVNUWDMF-UHFFFAOYSA-N 0 0 394.525 4.896 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)[C@H](c3ccccc3F)[C@H]1CC2 ZINC000005017848 570424410 /nfs/dbraw/zinc/42/44/10/570424410.db2.gz WEWIAKBYPVWNNM-VLLKTOIYSA-N 0 0 378.447 4.651 50 30 GJEARN S=C1N=NC(c2ccc(Cl)cc2)N1N=Cc1ccc(Cl)c(Cl)c1 ZINC000239009525 570427773 /nfs/dbraw/zinc/42/77/73/570427773.db2.gz ATPKCTQVDWCBLS-UHFFFAOYSA-N 0 0 383.691 5.076 50 30 GJEARN CCO/N=C1/C[C@@H](CC(C)C)Cc2nc(NC(=O)c3cccs3)sc21 ZINC000005178078 570430683 /nfs/dbraw/zinc/43/06/83/570430683.db2.gz YUJOWCJTYDCLPT-NBMDANRKSA-N 0 0 377.535 4.806 50 30 GJEARN CO/N=C1\C[C@H](CC(C)C)Cc2nnc(-c3ccc(Br)cc3)cc21 ZINC000005188601 570430929 /nfs/dbraw/zinc/43/09/29/570430929.db2.gz PLUOYEXHQCXQIK-AIKVESQPSA-N 0 0 388.309 4.865 50 30 GJEARN CC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(Cl)cc1 ZINC000245309789 570434996 /nfs/dbraw/zinc/43/49/96/570434996.db2.gz GKPQKDCKSSZERD-VABKMULXSA-N 0 0 397.902 4.739 50 30 GJEARN CN(C)c1ccc(N=C2NC(=Nc3ccccc3)C(=S)N2c2ccccc2)cc1 ZINC000005422860 570438781 /nfs/dbraw/zinc/43/87/81/570438781.db2.gz PODCPGKFISWKBD-UHFFFAOYSA-N 0 0 399.523 4.908 50 30 GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000005490859 570442007 /nfs/dbraw/zinc/44/20/07/570442007.db2.gz CUBQBPDWKHHEHZ-OAQYLSRUSA-N 0 0 387.410 4.917 50 30 GJEARN Cc1nn(C)cc1/C=C1\C[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@H]3CC[C@H]2CC1=O ZINC000253505543 570444922 /nfs/dbraw/zinc/44/49/22/570444922.db2.gz YRSVSKDJZCUHAF-WUNARCACSA-N 0 0 396.575 4.695 50 30 GJEARN Cc1cc(NN=Cc2cccc([N+](=O)[O-])c2)c2cc(Br)ccc2n1 ZINC000005158775 570449569 /nfs/dbraw/zinc/44/95/69/570449569.db2.gz DGAHWHXLYSBJKB-VXLYETTFSA-N 0 0 385.221 4.660 50 30 GJEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCCC4)c(F)c3)S2)c(C)c1 ZINC000005931921 570462013 /nfs/dbraw/zinc/46/20/13/570462013.db2.gz GBLYCGWIONKGDV-MOSHPQCFSA-N 0 0 395.503 4.934 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 ZINC000005175596 570493408 /nfs/dbraw/zinc/49/34/08/570493408.db2.gz SXZJYIWFHUSOGE-QFIPXVFZSA-N 0 0 376.456 4.555 50 30 GJEARN O=C1C[C@H](c2cccc(F)c2F)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000006820400 570495848 /nfs/dbraw/zinc/49/58/48/570495848.db2.gz RSZLOWYNMUDYAM-BXUZGUMPSA-N 0 0 387.813 4.623 50 30 GJEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000006995533 570499611 /nfs/dbraw/zinc/49/96/11/570499611.db2.gz HKGYLSDXQCTUCM-QFIPXVFZSA-N 0 0 398.462 4.536 50 30 GJEARN COc1ccc2ccccc2c1C=NN1C(=S)N=NC1c1ccccc1Cl ZINC000005932558 570500667 /nfs/dbraw/zinc/50/06/67/570500667.db2.gz GGCKSKJDXLXDFR-WSDLNYQXSA-N 0 0 394.887 4.931 50 30 GJEARN CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 ZINC000147167267 570537851 /nfs/dbraw/zinc/53/78/51/570537851.db2.gz CWICEVOQFOQFIA-MHVMMILHSA-N 0 0 396.575 4.869 50 30 GJEARN O=[N+]([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c(Br)c1 ZINC000005344244 570556580 /nfs/dbraw/zinc/55/65/80/570556580.db2.gz SOYVQDVNRUQVOK-FRKPEAEDSA-N 0 0 384.573 4.670 50 30 GJEARN OC1(CC#CCN2CCCC[C@H]2c2cccnc2)c2ccccc2-c2ccccc21 ZINC000061991216 570558655 /nfs/dbraw/zinc/55/86/55/570558655.db2.gz DVDDNXZOOKIHCE-SANMLTNESA-N 0 0 394.518 4.919 50 30 biogenic GJEARN CC[C@H](C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1)c1ccccc1 ZINC000006734901 570558986 /nfs/dbraw/zinc/55/89/86/570558986.db2.gz ZCQOMHVQWLUNEX-KRWDZBQOSA-N 0 0 394.525 4.834 50 30 GJEARN Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]2(C)C1=O ZINC000225349913 570566408 /nfs/dbraw/zinc/56/64/08/570566408.db2.gz BCCCZZPVWYISIP-SSDHXLQOSA-N 0 0 376.500 4.553 50 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ZINC000000728041 206291082 /nfs/dbraw/zinc/29/10/82/206291082.db2.gz DHTLETHWJOERGG-UHFFFAOYSA-N 0 0 378.424 4.749 50 30 biogenic GJEARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1COc1ccccc1C ZINC000000655429 206313024 /nfs/dbraw/zinc/31/30/24/206313024.db2.gz JJPFJZAXMYVAOT-QFIPXVFZSA-N 0 0 390.439 4.538 50 30 GJEARN Cc1cccc(NC(=S)N/N=C/c2cccc(OCc3ccccc3)c2)c1 ZINC000000671775 206315275 /nfs/dbraw/zinc/31/52/75/206315275.db2.gz FKLUFXXNVBLELW-HZHRSRAPSA-N 0 0 375.497 4.895 50 30 GJEARN O=C1c2ccccc2C(=O)C1=Cc1cc(Br)ccc1OC(F)F ZINC000000936559 206334184 /nfs/dbraw/zinc/33/41/84/206334184.db2.gz PYNQJUBSTLVXIX-UHFFFAOYSA-N 0 0 379.156 4.513 50 30 GJEARN N#Cc1c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CCCCC2 ZINC000000996216 206339581 /nfs/dbraw/zinc/33/95/81/206339581.db2.gz IXGLDYUSCLQAQC-UHFFFAOYSA-N 0 0 375.837 4.703 50 30 GJEARN CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1 ZINC000001014919 206341871 /nfs/dbraw/zinc/34/18/71/206341871.db2.gz OFEUWPDRWZJPJH-UHFFFAOYSA-N 0 0 384.435 4.515 50 30 GJEARN CCOc1cc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CCC3)ccc1O ZINC000001069525 206348367 /nfs/dbraw/zinc/34/83/67/206348367.db2.gz JVFXHPBANCXJCF-JOCHJYFZSA-N 0 0 386.451 4.904 50 30 GJEARN CC(C)OC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N ZINC000001125951 206355771 /nfs/dbraw/zinc/35/57/71/206355771.db2.gz NQMZNCVHMZHGSC-UHFFFAOYSA-N 0 0 380.391 4.683 50 30 GJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000002066362 206397415 /nfs/dbraw/zinc/39/74/15/206397415.db2.gz ONAWEHKNWZRGSC-OAQYLSRUSA-N 0 0 397.515 4.643 50 30 GJEARN COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccccn2)cc1 ZINC000002200626 206401652 /nfs/dbraw/zinc/40/16/52/206401652.db2.gz FEIKTIFODYPWLB-UHFFFAOYSA-N 0 0 399.479 4.502 50 30 GJEARN CC(=O)Nc1ccc(NC(=O)c2nn(CCC(C)C)c(=O)c3ccccc32)cc1 ZINC000003297365 206469537 /nfs/dbraw/zinc/46/95/37/206469537.db2.gz YOCVWORRSDMPJE-UHFFFAOYSA-N 0 0 392.459 4.687 50 30 GJEARN CCOc1ccc(C(=O)c2ccc(/C=C3\C(=O)c4ccccc4N3C)cc2)cc1 ZINC000003639809 206490244 /nfs/dbraw/zinc/49/02/44/206490244.db2.gz SDRKEXJSDXSVSC-XQNSMLJCSA-N 0 0 383.447 4.990 50 30 GJEARN N#Cc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1 ZINC000005047245 206587013 /nfs/dbraw/zinc/58/70/13/206587013.db2.gz GLEICFFZXDARNG-UHFFFAOYSA-N 0 0 378.482 4.812 50 30 GJEARN O=[N+]([O-])c1cc(-c2ccc(C=NN=c3[nH]c4ccccc4[nH]3)o2)ccc1Cl ZINC000005460643 206613776 /nfs/dbraw/zinc/61/37/76/206613776.db2.gz UQBFWCKYLUKQKX-KEBDBYFISA-N 0 0 381.779 4.831 50 30 GJEARN N#Cc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 ZINC000009647844 206795030 /nfs/dbraw/zinc/79/50/30/206795030.db2.gz GZKOTHJSTCICAR-UHFFFAOYSA-N 0 0 384.464 4.784 50 30 GJEARN CCN(C(=O)CSc1nc(C)c(C)c(C)c1C#N)c1nc2ccccc2s1 ZINC000017144315 207086220 /nfs/dbraw/zinc/08/62/20/207086220.db2.gz MTIOIUODGNXRNU-UHFFFAOYSA-N 0 0 396.541 4.633 50 30 GJEARN Cc1[nH]nc2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018197869 207094860 /nfs/dbraw/zinc/09/48/60/207094860.db2.gz XRPWLXJJNIIMPS-ORAYPTAESA-N 0 0 379.847 4.923 50 30 GJEARN CCN(CC)c1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc1 ZINC000018196250 207095748 /nfs/dbraw/zinc/09/57/48/207095748.db2.gz HJDOVWQZUYNRHH-QHCPKHFHSA-N 0 0 390.483 4.826 50 30 GJEARN O=C1CCCC2=C1C(c1ccc(Br)s1)C1=C(CCCC1=O)O2 ZINC000018195792 207095753 /nfs/dbraw/zinc/09/57/53/207095753.db2.gz YSMVERHEDDBYCE-UHFFFAOYSA-N 0 0 379.275 4.639 50 30 GJEARN CCOc1cc(C(=O)Nc2ccc(C#N)cc2Cl)cc(OCC)c1OCC ZINC000019897745 207169978 /nfs/dbraw/zinc/16/99/78/207169978.db2.gz XWWOMVSSDMDXDL-UHFFFAOYSA-N 0 0 388.851 4.660 50 30 GJEARN N#Cc1ccccc1-c1ccc(CSc2nnnn2-c2cccc(F)c2)cc1 ZINC000022416457 207253776 /nfs/dbraw/zinc/25/37/76/207253776.db2.gz LQLSSMGWZKWDJR-UHFFFAOYSA-N 0 0 387.443 4.632 50 30 GJEARN COCCCNc1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N ZINC000032594059 207397721 /nfs/dbraw/zinc/39/77/21/207397721.db2.gz XMUQEKLIYYLZCN-UHFFFAOYSA-N 0 0 397.862 4.894 50 30 GJEARN C=CCNC(=S)N=NCc1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000001969333 208498944 /nfs/dbraw/zinc/49/89/44/208498944.db2.gz IHLOPCKMZJHWRG-SSDVNMTOSA-N 0 0 394.327 4.968 50 30 GJEARN N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1NCc1cccnc1 ZINC000002427621 220532811 /nfs/dbraw/zinc/53/28/11/220532811.db2.gz YHAVEXSDYJFVLJ-UHFFFAOYSA-N 0 0 382.423 4.799 50 30 GJEARN N#Cc1nc(-c2cccc3ccccc32)oc1N1CCN(c2ccccc2)CC1 ZINC000002420825 220534378 /nfs/dbraw/zinc/53/43/78/220534378.db2.gz YCZPBUXEMJVYTD-UHFFFAOYSA-N 0 0 380.451 4.693 50 30 GJEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(OC(F)F)cc3)sc2C1 ZINC000002735547 220558607 /nfs/dbraw/zinc/55/86/07/220558607.db2.gz MXCBOXCKUBWQPS-LLVKDONJSA-N 0 0 376.428 4.988 50 30 GJEARN COC(=O)c1sc(NC(=O)/C=C\c2ccc(Cl)c(Cl)c2)c(C#N)c1C ZINC000033288738 208995184 /nfs/dbraw/zinc/99/51/84/208995184.db2.gz ZSIQSNLNOVHOJV-XQRVVYSFSA-N 0 0 395.267 4.674 50 30 GJEARN C[C@H](CC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1)c1ccccc1 ZINC000003333144 220628060 /nfs/dbraw/zinc/62/80/60/220628060.db2.gz JMTZUCBDQPSUOJ-CQSZACIVSA-N 0 0 394.525 4.834 50 30 GJEARN Cc1ccc([C@H]2C[C@H](C)N(C(=O)CCCCOc3cccc(C#N)c3)C2)cc1 ZINC000241897143 209019926 /nfs/dbraw/zinc/01/99/26/209019926.db2.gz TVYPCWVQDCFQQB-UGKGYDQZSA-N 0 0 376.500 4.820 50 30 GJEARN CN(CC(=O)Nc1sccc1C#N)Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000008073105 221026186 /nfs/dbraw/zinc/02/61/86/221026186.db2.gz BIQJJUYYEHQWME-UHFFFAOYSA-N 0 0 385.876 4.604 50 30 GJEARN C=CCN1c2ccc(NC(=O)c3ccc(Cl)cc3)cc2OCC(C)(C)C1=O ZINC000008958714 221065666 /nfs/dbraw/zinc/06/56/66/221065666.db2.gz HZDMJGCOZYWCIQ-UHFFFAOYSA-N 0 0 384.863 4.530 50 30 GJEARN N#Cc1ccc(Cl)cc1NC(=O)CN(Cc1c(F)cccc1Cl)C1CC1 ZINC000008981172 221066971 /nfs/dbraw/zinc/06/69/71/221066971.db2.gz DXZQXEISLNIZAC-UHFFFAOYSA-N 0 0 392.261 4.607 50 30 GJEARN CCc1nc(CSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)cs1 ZINC000012937034 221248264 /nfs/dbraw/zinc/24/82/64/221248264.db2.gz KDRHLVFUHQVSBX-UHFFFAOYSA-N 0 0 394.525 4.825 50 30 GJEARN COc1ccc(N2CC[C@@H](CNC(=S)Nc3c(C)cc(C)cc3C)C2)cc1 ZINC000013543387 221271693 /nfs/dbraw/zinc/27/16/93/221271693.db2.gz FXHGJVWNQLIDGU-SFHVURJKSA-N 0 0 383.561 4.845 50 30 GJEARN COc1cccc([C@H](C#N)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)c1O ZINC000013940013 221293587 /nfs/dbraw/zinc/29/35/87/221293587.db2.gz XCNCIUVPFOHMSZ-YADHBBJMSA-N 0 0 383.451 4.817 50 30 GJEARN CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(F)cc1 ZINC000015946004 221354094 /nfs/dbraw/zinc/35/40/94/221354094.db2.gz FFXWYBOOLIRSGF-HSHHTGOPSA-N 0 0 385.489 4.820 50 30 GJEARN COc1ccc(/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100349634 533251173 /nfs/dbraw/zinc/25/11/73/533251173.db2.gz QSLBKDJFWZYYQZ-PXLXIMEGSA-N 0 0 380.469 4.555 50 30 GJEARN CCc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c1 ZINC000064473911 136156833 /nfs/dbraw/zinc/15/68/33/136156833.db2.gz DSRXQEAUCGXXAX-UHFFFAOYSA-N 0 0 398.510 4.832 50 30 GJEARN CCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)ccc1C#N ZINC000033011287 221764853 /nfs/dbraw/zinc/76/48/53/221764853.db2.gz MOMMMNWLUSIMGP-UHFFFAOYSA-N 0 0 389.480 4.750 50 30 GJEARN CN(C)/C=C/c1snc(Sc2ncc(C(F)(F)F)cc2Cl)c1C#N ZINC000050399997 222001745 /nfs/dbraw/zinc/00/17/45/222001745.db2.gz QNYXSKYWPJHPGO-ONEGZZNKSA-N 0 0 390.843 4.765 50 30 GJEARN N#Cc1ccccc1-c1ccc(CSc2nnc(N3CCCC3)s2)cc1 ZINC000064658149 222076266 /nfs/dbraw/zinc/07/62/66/222076266.db2.gz CMWJZVQCUAAWPG-UHFFFAOYSA-N 0 0 378.526 4.969 50 30 GJEARN Cc1[nH]c2c(cc(C)cc2CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)c1C ZINC000065623505 222135813 /nfs/dbraw/zinc/13/58/13/222135813.db2.gz PTGJAJPZNRIEAE-UHFFFAOYSA-N 0 0 386.455 4.587 50 30 GJEARN COc1ccc(NC=C2CCn3c2c(C#N)c2ncnc(-c4ccccc4)c23)cc1 ZINC000100507258 222460103 /nfs/dbraw/zinc/46/01/03/222460103.db2.gz NDHPYSVQQPMCKD-SAPNQHFASA-N 0 0 393.450 4.835 50 30 GJEARN C/N=C1/S/C(=C\c2cn(Cc3cccc(C)c3)c3ccccc23)C(=O)N1C ZINC000033286672 518571623 /nfs/dbraw/zinc/57/16/23/518571623.db2.gz BLTRGRUNIDSSNF-NFYINOHLSA-N 0 0 375.497 4.530 50 30 GJEARN C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000025759691 518586468 /nfs/dbraw/zinc/58/64/68/518586468.db2.gz MHYWMAUCJNDHPY-QURGRASLSA-N 0 0 382.420 4.956 50 30 GJEARN C=CC/N=C/[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)OCC)C1 ZINC000025953096 518684384 /nfs/dbraw/zinc/68/43/84/518684384.db2.gz DAPOQCKOSVNOIF-FVQJWRHTSA-N 0 0 396.512 4.539 50 30 GJEARN C=CCN(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 ZINC000004194052 518819140 /nfs/dbraw/zinc/81/91/40/518819140.db2.gz AYNSZWBWSKZRFW-HSZRJFAPSA-N 0 0 378.516 4.878 50 30 GJEARN C=CCN1C(=O)COc2ccc(NC(=O)c3oc4cc(C)cc(C)c4c3C)cc21 ZINC000032593374 518835798 /nfs/dbraw/zinc/83/57/98/518835798.db2.gz YIVSRHUDBSGCMR-UHFFFAOYSA-N 0 0 390.439 4.522 50 30 GJEARN C=CCNC(=O)[C@@H](C)Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1 ZINC000007177860 518915960 /nfs/dbraw/zinc/91/59/60/518915960.db2.gz ZJMZCZNHQDCRAD-LLVKDONJSA-N 0 0 375.544 4.650 50 30 GJEARN C=CCOC(=O)c1sc(NC(=O)c2sc3ccccc3c2Cl)nc1C ZINC000017112255 518979297 /nfs/dbraw/zinc/97/92/97/518979297.db2.gz BXNYQBQQFSCXLC-UHFFFAOYSA-N 0 0 392.889 4.915 50 30 GJEARN C=CCc1ccc(OCC(=O)N(C)Cc2ccc3ccccc3c2)c(OC)c1 ZINC000032498555 519133565 /nfs/dbraw/zinc/13/35/65/519133565.db2.gz VKOMQSXCWQGYDX-UHFFFAOYSA-N 0 0 375.468 4.614 50 30 GJEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@@H](O)CCC)c(OC)c1 ZINC000035476111 519138852 /nfs/dbraw/zinc/13/88/52/519138852.db2.gz HHTUOHKTOQMBTI-FQEVSTJZSA-N 0 0 380.488 4.686 50 30 GJEARN C=CCn1c(SCc2ccccc2C)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346361 519245454 /nfs/dbraw/zinc/24/54/54/519245454.db2.gz DPPZRTWYAJFADF-UHFFFAOYSA-N 0 0 381.501 4.749 50 30 GJEARN C=CCn1c(S[C@@H](C)C(=O)c2cc(C)ccc2C)nc2ccccc2c1=O ZINC000008282389 519253302 /nfs/dbraw/zinc/25/33/02/519253302.db2.gz WTTCFPGDLWYTSK-INIZCTEOSA-N 0 0 378.497 4.563 50 30 GJEARN CCCCCCCCCC(=O)N1CCC2(CC1)NC(=O)c1cccc(C)c1N2 ZINC000102997901 519974547 /nfs/dbraw/zinc/97/45/47/519974547.db2.gz JAPXDANOHWCCBJ-UHFFFAOYSA-N 0 0 385.552 4.610 50 30 GJEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(F)cc1 ZINC000101284775 520039731 /nfs/dbraw/zinc/03/97/31/520039731.db2.gz PHYKNJWPGRMEQB-LJQANCHMSA-N 0 0 386.471 4.610 50 30 GJEARN CCCCCCCNC(=O)[C@@H]1CCCN(c2ncc(-c3ccc(C)cc3)cn2)C1 ZINC000102838154 520054161 /nfs/dbraw/zinc/05/41/61/520054161.db2.gz QYVWXBGQPPIHOT-OAQYLSRUSA-N 0 0 394.563 4.755 50 30 GJEARN CCCCCCCOc1ccc(S(=O)(=O)NCc2ccccc2)cc1C ZINC000101125787 520064599 /nfs/dbraw/zinc/06/45/99/520064599.db2.gz SMDPBDOAJKYUOC-UHFFFAOYSA-N 0 0 375.534 4.823 50 30 GJEARN CCCCCSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C1C(=O)CCCC1=N2 ZINC000006738228 520273076 /nfs/dbraw/zinc/27/30/76/520273076.db2.gz ZQOYIMGKANRPNB-LJQANCHMSA-N 0 0 398.532 4.591 50 30 GJEARN CCCCCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)C1C(=O)CCCC1=N2 ZINC000006738201 520274600 /nfs/dbraw/zinc/27/46/00/520274600.db2.gz HRECNVSDBITWNY-IBGZPJMESA-N 0 0 382.533 4.891 50 30 GJEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182439 520417491 /nfs/dbraw/zinc/41/74/91/520417491.db2.gz WZHNZYLKAMYZLN-XKZIYDEJSA-N 0 0 390.483 4.732 50 30 GJEARN CCOC(=O)C1=C(Nc2cc(C)cc(C)c2)SC(=Cc2ccccc2O)C1=O ZINC000036301477 520533749 /nfs/dbraw/zinc/53/37/49/520533749.db2.gz PMAXPJOWNOTYJG-LDADJPATSA-N 0 0 395.480 4.553 50 30 GJEARN CCOC(=O)C1=C(Nc2cccc3ccccc32)SC(=Cc2ccco2)C1=O ZINC000004663464 520536860 /nfs/dbraw/zinc/53/68/60/520536860.db2.gz QDNGXQKDQXEZJK-AQTBWJFISA-N 0 0 391.448 4.976 50 30 GJEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cccc(C)c2O)C1=O ZINC000036258260 520537400 /nfs/dbraw/zinc/53/74/00/520537400.db2.gz UBFRTPSLFABCTI-SFQUDFHCSA-N 0 0 395.480 4.553 50 30 GJEARN CCOc1cc(CN=Nc2ncnc3scc(-c4ccccc4)c32)ccc1O ZINC000005530996 520641863 /nfs/dbraw/zinc/64/18/63/520641863.db2.gz PDUMMXQIWQWOSN-BHGWPJFGSA-N 0 0 390.468 4.909 50 30 GJEARN CC1C/C(=C\c2cccc(OCC#N)c2)C(=O)/C(=C\c2cccc(OCC#N)c2)C1 ZINC000058407190 520900756 /nfs/dbraw/zinc/90/07/56/520900756.db2.gz JYOMMTVBWPQHSX-BILXGNRESA-N 0 0 398.462 4.957 50 30 GJEARN CCSc1nncn1/N=C/c1ccc(COc2cc(Cl)ccc2Cl)o1 ZINC000036611348 521798928 /nfs/dbraw/zinc/79/89/28/521798928.db2.gz WXKCFVMXIZEBDW-DNTJNYDQSA-N 0 0 397.287 4.751 50 30 GJEARN CCSc1nncn1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1 ZINC000036611483 521800243 /nfs/dbraw/zinc/80/02/43/521800243.db2.gz YCIHCQKFJJVLHP-DNTJNYDQSA-N 0 0 397.287 4.751 50 30 GJEARN COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C(C)(C)CC=C(C)C)N(C)CC3)OCO2 ZINC000020111889 521886056 /nfs/dbraw/zinc/88/60/56/521886056.db2.gz ONOPZUMQDQIUCO-UFUQCMIWSA-N 0 0 399.531 4.851 50 30 biogenic GJEARN COc1cc(/C=C/C(=O)N[C@H](C#N)c2cccc(Cl)c2)ccc1OC(C)C ZINC000065621811 521931068 /nfs/dbraw/zinc/93/10/68/521931068.db2.gz BBDUNLCEUPZKHH-XSFOEPMVSA-N 0 0 384.863 4.530 50 30 GJEARN COC(=O)c1ccc(/C=C\C(=O)c2cc3cc(Br)ccc3o2)cc1 ZINC000096765898 521936251 /nfs/dbraw/zinc/93/62/51/521936251.db2.gz PMPOCSGNUBPHKD-YWEYNIOJSA-N 0 0 385.213 4.878 50 30 GJEARN COc1cc(/C=C\C(=O)OCc2ccc(Cl)cc2Cl)ccc1OCC#N ZINC000006497908 521981672 /nfs/dbraw/zinc/98/16/72/521981672.db2.gz JKCMARDRKUOZII-CLTKARDFSA-N 0 0 392.238 4.661 50 30 GJEARN CN[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C ZINC000019855209 522535567 /nfs/dbraw/zinc/53/55/67/522535567.db2.gz BPCQXVWZPZOKKC-SANMLTNESA-N 0 0 381.475 4.985 50 30 GJEARN COc1cc(OC)cc(C(=O)/C(=C/c2cccnc2)c2nc3ccccc3o2)c1 ZINC000032620471 522841188 /nfs/dbraw/zinc/84/11/88/522841188.db2.gz AGOXXSFKCVFYFB-GRSHGNNSSA-N 0 0 386.407 4.664 50 30 GJEARN CCn1cc(/C=N/c2sccc2C(=O)NCc2ccco2)c2ccccc21 ZINC000006395912 523310139 /nfs/dbraw/zinc/31/01/39/523310139.db2.gz JLCQGOCEMDOOSK-FSJBWODESA-N 0 0 377.469 4.996 50 30 GJEARN CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 ZINC000118921929 523491036 /nfs/dbraw/zinc/49/10/36/523491036.db2.gz CWICEVOQFOQFIA-KFRBJSFYSA-N 0 0 396.575 4.869 50 30 GJEARN CCn1ncc(C(=O)/C=C/c2ccc(COc3ccc4c(c3)CCC4)o2)c1C ZINC000006556033 523688370 /nfs/dbraw/zinc/68/83/70/523688370.db2.gz IGKRWAJDPURVSJ-VAWYXSNFSA-N 0 0 376.456 4.768 50 30 GJEARN COc1ccc(C(C)(C)C)cc1NC(=O)/C=C\c1ccc(OCC#N)c(OC)c1 ZINC000096536838 523786848 /nfs/dbraw/zinc/78/68/48/523786848.db2.gz FAFSKTSHEFVYBS-XFFZJAGNSA-N 0 0 394.471 4.556 50 30 GJEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2ccccc2)o1 ZINC000103081020 524035089 /nfs/dbraw/zinc/03/50/89/524035089.db2.gz RAIPELLCDDPAMS-CPNJWEJPSA-N 0 0 391.496 4.709 50 30 GJEARN CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000021722176 524077171 /nfs/dbraw/zinc/07/71/71/524077171.db2.gz PNQROIOCAOBPFZ-OAQYLSRUSA-N 0 0 393.462 4.782 50 30 GJEARN COc1ccccc1/C=C1\S/C(=N\c2ccc(Cl)cc2Cl)NC1=O ZINC000013776963 524322347 /nfs/dbraw/zinc/32/23/47/524322347.db2.gz HBBAKORFDZKUFY-NVNXTCNLSA-N 0 0 379.268 4.894 50 30 GJEARN COc1ccc(N(C(C)=O)c2nc(/C=C3/Cc4ccccc4C3=O)cs2)cc1 ZINC000096924477 524337954 /nfs/dbraw/zinc/33/79/54/524337954.db2.gz QLZRMRNDFMDTLM-VBKFSLOCSA-N 0 0 390.464 4.659 50 30 GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)c1 ZINC000102801032 524530799 /nfs/dbraw/zinc/53/07/99/524530799.db2.gz WVUMMXVPFRBGTG-JBCNATCCSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1cccc(N2C(=O)C(=O)C(=C3C=Cc4ccccc4N3)[C@@H]2c2ccsc2)n1 ZINC000101275223 524531657 /nfs/dbraw/zinc/53/16/57/524531657.db2.gz JOCBYDZQUZOHGM-LSSWGTAKSA-N 0 0 399.475 4.502 50 30 GJEARN COc1ccc([C@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2/C(C)=C/C(C)=O)cc1 ZINC000100312916 525434783 /nfs/dbraw/zinc/43/47/83/525434783.db2.gz KAODRWOOBOLOMB-YIPNONBHSA-N 0 0 390.483 4.520 50 30 GJEARN COc1ccc2c(c1)OCC/C2=N\OC(=O)c1ccc(Oc2ccccc2)cc1 ZINC000013371034 525556414 /nfs/dbraw/zinc/55/64/14/525556414.db2.gz TUKFZMUKOQLYJP-DARPEHSRSA-N 0 0 389.407 4.831 50 30 GJEARN COc1ccc2cc(/C=C\C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1 ZINC000033474251 525620365 /nfs/dbraw/zinc/62/03/65/525620365.db2.gz HKQJCTGGMPXQJW-POHAHGRESA-N 0 0 378.424 4.770 50 30 GJEARN C[C@@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccccc3Cl)cs2)=C1N ZINC000034769964 526091322 /nfs/dbraw/zinc/09/13/22/526091322.db2.gz NEDWCEKDEMHYSN-ZDUSSCGKSA-N 0 0 395.915 4.737 50 30 GJEARN COc1cccc(N(C(C)=O)c2nc(/C=C3/Cc4ccccc4C3=O)cs2)c1 ZINC000096924478 526127500 /nfs/dbraw/zinc/12/75/00/526127500.db2.gz VMPLHGJNZIVALJ-WJDWOHSUSA-N 0 0 390.464 4.659 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000018032878 526270985 /nfs/dbraw/zinc/27/09/85/526270985.db2.gz CSVJILYPMRSPPQ-IBGZPJMESA-N 0 0 390.826 4.518 50 30 GJEARN O=C(O/N=C(\c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21 ZINC000002943652 526412566 /nfs/dbraw/zinc/41/25/66/526412566.db2.gz UPISAIKQVLELBB-LVWGJNHUSA-N 0 0 397.390 4.752 50 30 GJEARN N#C[C@@]1(c2ccc(OCc3ccccc3)cc2)CCC(=O)N1Cc1ccccc1 ZINC000000987629 526502775 /nfs/dbraw/zinc/50/27/75/526502775.db2.gz ZVVMAYYYKQWVRG-RUZDIDTESA-N 0 0 382.463 4.807 50 30 GJEARN Cc1noc2c1[C@@H](c1cccc(C)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053002 526675596 /nfs/dbraw/zinc/67/55/96/526675596.db2.gz YYUYJWQOGMNANW-HTAPYJJXSA-N 0 0 386.451 4.955 50 30 GJEARN Cc1noc2c1[C@@H](c1cccc(C)c1)C1=C(C[C@H](c3ccccc3O)CC1=O)N2 ZINC000033321167 526675672 /nfs/dbraw/zinc/67/56/72/526675672.db2.gz OBMMAOGJLARMDR-KSFYIVLOSA-N 0 0 386.451 4.955 50 30 GJEARN Cc1noc2c1[C@H](c1cccc(C)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053000 526676531 /nfs/dbraw/zinc/67/65/31/526676531.db2.gz YYUYJWQOGMNANW-JTSKRJEESA-N 0 0 386.451 4.955 50 30 GJEARN Cc1noc2c1[C@H](c1ccccc1C)C1=C(C[C@H](c3ccccc3O)CC1=O)N2 ZINC000033321170 526676813 /nfs/dbraw/zinc/67/68/13/526676813.db2.gz CBIFZHYZZTUEOJ-NYHFZMIOSA-N 0 0 386.451 4.955 50 30 GJEARN O=C1SC(SCc2ccccc2Cl)=N/C1=C\c1ccc2c(c1)OCO2 ZINC000004660205 527103131 /nfs/dbraw/zinc/10/31/31/527103131.db2.gz ZNWYXVWWMOIAPK-AUWJEWJLSA-N 0 0 389.885 4.972 50 30 GJEARN C=CCn1c2ccccc2nc1S[C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1 ZINC000004485670 527362050 /nfs/dbraw/zinc/36/20/50/527362050.db2.gz XKGPZOYQPHMJQW-HUUCEWRRSA-N 0 0 383.492 4.719 50 30 GJEARN O=[N+]([O-])c1ccc(N=NC(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000005340137 527366649 /nfs/dbraw/zinc/36/66/49/527366649.db2.gz SADKVEXCBRVUFS-UHFFFAOYSA-N 0 0 390.399 4.756 50 30 GJEARN O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1Cl ZINC000082093528 527587195 /nfs/dbraw/zinc/58/71/95/527587195.db2.gz ASUPHKMPUWYOMO-SFHVURJKSA-N 0 0 386.879 4.926 50 30 GJEARN O=C(/C=C/c1cccs1)c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000004118395 527642935 /nfs/dbraw/zinc/64/29/35/527642935.db2.gz VERBIJOBKZCTTR-FMIVXFBMSA-N 0 0 388.441 4.551 50 30 GJEARN CCOc1ccc(-c2csc(C(C#N)=NNc3ccccc3OC)n2)cc1 ZINC000004175354 528351463 /nfs/dbraw/zinc/35/14/63/528351463.db2.gz QGHUNNPQSQBMFM-JJIBRWJFSA-N 0 0 378.457 4.557 50 30 GJEARN CCCOc1c(Cl)cc(/C=C\C(=O)c2ccc(O)c(OC)c2)cc1OC ZINC000096814724 528612694 /nfs/dbraw/zinc/61/26/94/528612694.db2.gz UXXXEMCWXBMTHX-ALCCZGGFSA-N 0 0 376.836 4.748 50 30 GJEARN Cc1c(Cl)cccc1NC(=NC(=O)c1ccc(F)cc1)NCc1ccccn1 ZINC000046125640 570209991 /nfs/dbraw/zinc/20/99/91/570209991.db2.gz PUXBMJHZLJKKBE-UHFFFAOYSA-N 0 0 396.853 4.581 50 30 GJEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Cl)cc2C)cc1 ZINC000046128565 570210729 /nfs/dbraw/zinc/21/07/29/570210729.db2.gz GPOWIALEBOLYTB-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(C)cc2)N(Cc2ccccc2C)C1=O ZINC000051366905 570238415 /nfs/dbraw/zinc/23/84/15/570238415.db2.gz DAWCLQKZZAROHS-MJHJUBQXSA-N 0 0 379.529 4.938 50 30 GJEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1Cl ZINC000002446623 570253434 /nfs/dbraw/zinc/25/34/34/570253434.db2.gz FXLMUEGCQQXEBY-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN O=c1oc2ccccc2c(N2CCCC2)c1NC([O-])=[NH+]c1ccc(Cl)cc1 ZINC000049648717 570271892 /nfs/dbraw/zinc/27/18/92/570271892.db2.gz CIURGOWYHPPUTJ-UHFFFAOYSA-N 0 0 383.835 4.704 50 30 GJEARN O=C(NCc1ccc(F)cc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002151899 570276506 /nfs/dbraw/zinc/27/65/06/570276506.db2.gz MQDDYFNXNQPXDP-UHFFFAOYSA-N 0 0 383.238 4.932 50 30 GJEARN CN1C(=O)/C(=C/c2cccc(O)c2Cl)S/C1=N/c1ccc(Cl)cc1 ZINC000100988389 570280255 /nfs/dbraw/zinc/28/02/55/570280255.db2.gz KXIYJCZIHYWVFU-ABHKTGGTSA-N 0 0 379.268 4.933 50 30 GJEARN N#Cc1cccnc1N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC000012912208 570291330 /nfs/dbraw/zinc/29/13/30/570291330.db2.gz SALXYSFMRVTTLB-UHFFFAOYSA-N 0 0 394.931 4.657 50 30 GJEARN N#Cc1ccc(COC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c(F)c1 ZINC000012921074 570295199 /nfs/dbraw/zinc/29/51/99/570295199.db2.gz HZTJSKQQPHJPIE-UHFFFAOYSA-N 0 0 395.411 4.554 50 30 GJEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000010810790 570301145 /nfs/dbraw/zinc/30/11/45/570301145.db2.gz HOLYJAIUCRPQTI-CQSZACIVSA-N 0 0 380.831 4.555 50 30 GJEARN CCN(CC)c1ccc(/C=N/c2ccc(I)cc2)cc1 ZINC000002816543 570304697 /nfs/dbraw/zinc/30/46/97/570304697.db2.gz STGGDMCSPRLKIE-CPNJWEJPSA-N 0 0 378.257 4.888 50 30 GJEARN C=CCn1c(S[C@@H](C)c2nc(C(C)C)no2)nc2sc(C)c(C)c2c1=O ZINC000027777459 570308866 /nfs/dbraw/zinc/30/88/66/570308866.db2.gz HTGJXJXIBQHAJH-LBPRGKRZSA-N 0 0 390.534 4.621 50 30 GJEARN CCOc1cc(/C=C/C(=O)c2cccc(NC(C)=O)c2)ccc1OC(F)F ZINC000007744263 570326697 /nfs/dbraw/zinc/32/66/97/570326697.db2.gz SVKGTWOGXAANRI-VQHVLOKHSA-N 0 0 375.371 4.541 50 30 GJEARN O=S(=O)(N=C(Nc1ccc(F)c(Cl)c1)c1ccccc1)c1ccccc1 ZINC000006235129 570346501 /nfs/dbraw/zinc/34/65/01/570346501.db2.gz WLMVEJWEMGAAPE-UHFFFAOYSA-N 0 0 388.851 4.727 50 30 GJEARN CC1=CC=CN2C(c3ccc(F)cc3)=NC(C(F)(F)F)(C(F)(F)F)N=C12 ZINC000003624015 570348965 /nfs/dbraw/zinc/34/89/65/570348965.db2.gz ZESZNGSAWOYYTQ-UHFFFAOYSA-N 0 0 377.263 4.581 50 30 GJEARN CCCCCCCCS(=O)(=O)c1sc2nc3c(cc2c1N)CCCC3 ZINC000003671533 570350402 /nfs/dbraw/zinc/35/04/02/570350402.db2.gz DZCMSGFBHFBWBL-UHFFFAOYSA-N 0 0 380.579 4.892 50 30 GJEARN CCC[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O ZINC000004906323 570362444 /nfs/dbraw/zinc/36/24/44/570362444.db2.gz OYEFPWLLQYSPRV-CRFHEJAGSA-N 0 0 385.920 4.974 50 30 GJEARN C=C1C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O ZINC000004216828 570363532 /nfs/dbraw/zinc/36/35/32/570363532.db2.gz UDKABVSQKJNZBH-DWNQPYOZSA-N 0 0 396.527 4.741 50 30 in-man GJEARN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c3c(cccc31)CC2 ZINC000004314595 570367498 /nfs/dbraw/zinc/36/74/98/570367498.db2.gz FLDKFOKGYYDZQK-MTJSOVHGSA-N 0 0 376.372 4.591 50 30 GJEARN Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118921964 570367933 /nfs/dbraw/zinc/36/79/33/570367933.db2.gz WEMMMOPGBRUKBZ-IEBVWGNLSA-N 0 0 392.543 4.823 50 30 GJEARN CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118934157 570369051 /nfs/dbraw/zinc/36/90/51/570369051.db2.gz ZZCLFVCHZVPTRZ-MHVMMILHSA-N 0 0 396.575 4.869 50 30 GJEARN Cc1c(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C ZINC000118934158 570369115 /nfs/dbraw/zinc/36/91/15/570369115.db2.gz FEOGWSYHLNRMLI-VMEUJQEFSA-N 0 0 396.575 4.695 50 30 GJEARN CCC[C@H]1S/C(=N/N=C/c2cccs2)N(Cc2ccc(F)cc2)C1=O ZINC000004953678 570381168 /nfs/dbraw/zinc/38/11/68/570381168.db2.gz RLTKXTNDESFAPX-OIKXKXGOSA-N 0 0 375.494 4.521 50 30 GJEARN CCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000004575783 570385787 /nfs/dbraw/zinc/38/57/87/570385787.db2.gz YJFIWMAEXYTFNN-UDWIEESQSA-N 0 0 385.316 4.775 50 30 GJEARN Cc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)s1 ZINC000004616526 570387981 /nfs/dbraw/zinc/38/79/81/570387981.db2.gz KUGHXRQWVAQBFW-KGENOOAVSA-N 0 0 382.510 4.559 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000004624609 570388357 /nfs/dbraw/zinc/38/83/57/570388357.db2.gz PHTBMPLNBCTDOB-LIRRHRJNSA-N 0 0 399.537 4.734 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000004870753 570414410 /nfs/dbraw/zinc/41/44/10/570414410.db2.gz OQFWUCRZYNKOOK-GOSISDBHSA-N 0 0 387.838 4.858 50 30 GJEARN O=C1Nc2ccc(Br)cc2C1=NNc1ccc(Cl)c(Cl)c1 ZINC000005093494 570415802 /nfs/dbraw/zinc/41/58/02/570415802.db2.gz NQEXTMJHAFXTEQ-UHFFFAOYSA-N 0 0 385.048 4.524 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000004954564 570419941 /nfs/dbraw/zinc/41/99/41/570419941.db2.gz MDIHGNCKOGVJHY-LJQANCHMSA-N 0 0 393.826 4.712 50 30 GJEARN CCOc1ccc(NC=CC(=O)c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000004981717 570421183 /nfs/dbraw/zinc/42/11/83/570421183.db2.gz QZCAJPOZDMFUBC-MDZDMXLPSA-N 0 0 391.221 4.565 50 30 GJEARN O=[N+]([O-])c1ccc(CN=Nc2nc3ccc(Cl)cc3c(-c3ccccc3)n2)o1 ZINC000005073753 570428372 /nfs/dbraw/zinc/42/83/72/570428372.db2.gz NQZILGNGQLHDTH-NHDPSOOVSA-N 0 0 393.790 4.897 50 30 GJEARN CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1 ZINC000245238954 570434609 /nfs/dbraw/zinc/43/46/09/570434609.db2.gz CWICEVOQFOQFIA-UWSXIKQHSA-N 0 0 396.575 4.869 50 30 GJEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000005444197 570439694 /nfs/dbraw/zinc/43/96/94/570439694.db2.gz IWMOQHCVOPFMKF-QFIPXVFZSA-N 0 0 398.462 4.988 50 30 GJEARN O=[N+]([O-])c1cc(CN=Nc2nc3ccccc3nc2C(F)(F)F)ccc1Cl ZINC000005519431 570443986 /nfs/dbraw/zinc/44/39/86/570443986.db2.gz MXTQWHYNTQWXDD-ODCIPOBUSA-N 0 0 395.728 4.656 50 30 GJEARN C[C@@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2C#N)C1 ZINC000005528124 570444317 /nfs/dbraw/zinc/44/43/17/570444317.db2.gz ZUPAGRYUMRPXJG-ZCFIWIBFSA-N 0 0 388.308 4.516 50 30 GJEARN Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253508405 570444958 /nfs/dbraw/zinc/44/49/58/570444958.db2.gz IEHDXOQKCITCEQ-SMJZZXNVSA-N 0 0 396.575 4.695 50 30 GJEARN Cc1c(/C=C2\C[C@]3(C)[C@@H]4CC[C@@]5(C)[C@H](O)CC[C@@H]5[C@H]4CC[C@H]3CC2=O)cnn1C ZINC000253505327 570444964 /nfs/dbraw/zinc/44/49/64/570444964.db2.gz HGOFOKBAWUKDED-TUKFGHSLSA-N 0 0 396.575 4.695 50 30 GJEARN CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n1 ZINC000253534510 570445478 /nfs/dbraw/zinc/44/54/78/570445478.db2.gz FIYXFGTYJVDMTO-HCEZVUPISA-N 0 0 394.559 4.789 50 30 GJEARN Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000005595874 570448266 /nfs/dbraw/zinc/44/82/66/570448266.db2.gz CYBQXAYIQBWUJU-OAQYLSRUSA-N 0 0 387.410 4.917 50 30 GJEARN S=C1N=NC(c2ccc(Cl)cc2)N1N=Cc1ccc(Br)s1 ZINC000005649596 570449761 /nfs/dbraw/zinc/44/97/61/570449761.db2.gz HPWBWQVVORBQKS-FRKPEAEDSA-N 0 0 399.726 4.593 50 30 GJEARN Cc1c(/N=C/c2ccccc2SC(F)(F)F)c(=O)n(-c2ccccc2)n1C ZINC000005677577 570450890 /nfs/dbraw/zinc/45/08/90/570450890.db2.gz NCKPEIIPPMHIIW-FSJBWODESA-N 0 0 391.418 4.847 50 30 GJEARN N#Cc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)c1 ZINC000032958526 570461698 /nfs/dbraw/zinc/46/16/98/570461698.db2.gz GJNPDVMOVQNAFI-UHFFFAOYSA-N 0 0 384.370 4.667 50 30 GJEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCCC ZINC000029747712 570478874 /nfs/dbraw/zinc/47/88/74/570478874.db2.gz DBBSAZYUFHGLGK-HXUWFJFHSA-N 0 0 388.508 4.617 50 30 GJEARN Cc1ccccc1-n1c(S[C@H](C#N)Cc2ccccc2)nnc1-c1ccncc1 ZINC000006578610 570481384 /nfs/dbraw/zinc/48/13/84/570481384.db2.gz SNKNWLLMFNBGIQ-FQEVSTJZSA-N 0 0 397.507 4.865 50 30 GJEARN CCC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@@H]1c1ccc(N(C)C)cc1 ZINC000006498250 570481989 /nfs/dbraw/zinc/48/19/89/570481989.db2.gz PXRPENMLAUWXAZ-DEOSSOPVSA-N 0 0 389.499 4.670 50 30 GJEARN COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000006720409 570490256 /nfs/dbraw/zinc/49/02/56/570490256.db2.gz XVQDACKHJPXAJQ-HSZRJFAPSA-N 0 0 390.483 4.858 50 30 GJEARN COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000004547096 570497964 /nfs/dbraw/zinc/49/79/64/570497964.db2.gz YEGAUAHKRMGQDR-KLCVKJMQSA-N 0 0 394.467 4.941 50 30 GJEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@H]2c2ccc(-c3ccccc3Cl)o2)C1 ZINC000005322476 570558582 /nfs/dbraw/zinc/55/85/82/570558582.db2.gz QHEFELKSIFTQDS-IBGZPJMESA-N 0 0 394.862 4.850 50 30 GJEARN O=C1CCCC2=C1[C@@H](c1ccccc1)C=C1c3cc4c(cc3CCN12)OCCCO4 ZINC000005451837 570597266 /nfs/dbraw/zinc/59/72/66/570597266.db2.gz RINUBBZLSNRDLP-HXUWFJFHSA-N 0 0 399.490 4.851 50 30 biogenic GJEARN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(C)C)cc3)S2)cc1 ZINC000005461956 570602518 /nfs/dbraw/zinc/60/25/18/570602518.db2.gz LQIIFMZOFQITAG-XDHOZWIPSA-N 0 0 382.485 4.622 50 30 GJEARN N#CCCN(Cc1cccnc1)C(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000006822665 570623952 /nfs/dbraw/zinc/62/39/52/570623952.db2.gz OJXOCSBHQLOIFK-UHFFFAOYSA-N 0 0 398.491 4.914 50 30 GJEARN COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OC(C)C ZINC000005531827 570627573 /nfs/dbraw/zinc/62/75/73/570627573.db2.gz HPCNEGGQZURJEY-UNOMPAQXSA-N 0 0 382.485 4.682 50 30 GJEARN COc1ccccc1-n1c(SCc2ccccc2C#N)nc2ccccc2c1=O ZINC000006839790 570641401 /nfs/dbraw/zinc/64/14/01/570641401.db2.gz CXQWSXJOLZZEJF-UHFFFAOYSA-N 0 0 399.475 4.558 50 30 GJEARN Cc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCCO2 ZINC000012406356 570653529 /nfs/dbraw/zinc/65/35/29/570653529.db2.gz UFVMNIYEBSTQRA-XHWMPCBKSA-N 0 0 376.456 4.519 50 30 GJEARN CN(c1ccccc1)c1ccc(/C=C2\C(=O)ON=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012416450 570657265 /nfs/dbraw/zinc/65/72/65/570657265.db2.gz JZCQHMRLHIODDX-QNGOZBTKSA-N 0 0 399.406 4.707 50 30 GJEARN N#CCCN(C(=O)CN1CCC[C@H]1c1ccccc1Cl)c1ccccc1F ZINC000057992794 570705782 /nfs/dbraw/zinc/70/57/82/570705782.db2.gz PRRNVKUDFCLBNV-IBGZPJMESA-N 0 0 385.870 4.563 50 30 GJEARN N#Cc1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCCC2 ZINC000000995065 570742044 /nfs/dbraw/zinc/74/20/44/570742044.db2.gz WFGFDUGXTHRNGB-UHFFFAOYSA-N 0 0 375.291 4.903 50 30 GJEARN C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000007059127 570775728 /nfs/dbraw/zinc/77/57/28/570775728.db2.gz RQLZBALDKDJLRD-GFCCVEGCSA-N 0 0 396.541 4.884 50 30 GJEARN Cc1cccc(-n2nnnc2C2(/N=C/c3ccccc3Cl)CCCCC2)c1 ZINC000004474733 570798597 /nfs/dbraw/zinc/79/85/97/570798597.db2.gz SFUCVDCYVILHAT-HZHRSRAPSA-N 0 0 379.895 4.903 50 30 GJEARN COc1ccc2c(c1)/C(=N/NC(=S)Nc1c(C)cccc1C)CC(C)(C)O2 ZINC000004669211 570813724 /nfs/dbraw/zinc/81/37/24/570813724.db2.gz QFLIAWNEGMEYHK-HAVVHWLPSA-N 0 0 383.517 4.564 50 30 GJEARN C(=N/n1cnnc1)\c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000004679054 570825204 /nfs/dbraw/zinc/82/52/04/570825204.db2.gz DOVCRAKYSCWOOS-UJBXUPAJSA-N 0 0 392.466 4.516 50 30 GJEARN C[C@@H]1CC/C(=C\c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000101840732 570833385 /nfs/dbraw/zinc/83/33/85/570833385.db2.gz VKCHMLVEDVFTTP-ZMBPABEVSA-N 0 0 376.408 4.610 50 30 aggregator GJEARN CC[C@@H](C)[NH+]=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000103067751 570875142 /nfs/dbraw/zinc/87/51/42/570875142.db2.gz JKMCTACYXBBJMQ-BXSODOALSA-N 0 0 376.485 4.660 50 30 GJEARN O=C(Cc1ccc(Cl)c(Cl)c1)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000024506726 570884010 /nfs/dbraw/zinc/88/40/10/570884010.db2.gz RJBRQOFLAIRRQY-UHFFFAOYSA-N 0 0 386.200 4.723 50 30 GJEARN CCc1nc(SCC(=O)Nc2ccc(Cl)cc2)c(C#N)c2c1CCCC2 ZINC000004562503 570889754 /nfs/dbraw/zinc/88/97/54/570889754.db2.gz TUOYYQBHPYZNRN-UHFFFAOYSA-N 0 0 385.920 4.779 50 30 GJEARN O=[N+]([O-])c1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c(Cl)c1 ZINC000004017677 570898769 /nfs/dbraw/zinc/89/87/69/570898769.db2.gz LLCFAJSNEXTXDH-FRKPEAEDSA-N 0 0 384.573 4.670 50 30 GJEARN CC(=O)[C@@]12CCCC[C@H]1C[C@@H]1[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C ZINC000004027540 570907496 /nfs/dbraw/zinc/90/74/96/570907496.db2.gz ZNSPUNVBZGKQFL-QVHDRMOFSA-N 0 0 386.576 4.897 50 30 biogenic GJEARN Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C ZINC000105389213 570922948 /nfs/dbraw/zinc/92/29/48/570922948.db2.gz QSCIZHIRAXFDOO-MELCRFDHSA-N 0 0 390.531 4.765 50 30 GJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(Br)cc3F)sc2C1 ZINC000004070195 570928682 /nfs/dbraw/zinc/92/86/82/570928682.db2.gz IPSRPFNIQNOYIT-SECBINFHSA-N 0 0 393.281 4.898 50 30 GJEARN COC(=O)[C@H](/N=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000004737428 570952227 /nfs/dbraw/zinc/95/22/27/570952227.db2.gz NJNFPYWXCDTHPV-WCNVZMKASA-N 0 0 390.321 4.626 50 30 GJEARN Cc1nn(C)cc1C(=O)/C=C/c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000047380340 570954860 /nfs/dbraw/zinc/95/48/60/570954860.db2.gz LPAHREFJEFKFPD-ZHACJKMWSA-N 0 0 379.847 4.530 50 30 GJEARN CC[C@@H](C)c1ccc(NC(=NC(=O)c2ccccc2)NCc2ccncc2)cc1 ZINC000045940426 571001398 /nfs/dbraw/zinc/00/13/98/571001398.db2.gz PPMSLCVEBKTQFP-GOSISDBHSA-N 0 0 386.499 4.993 50 30 GJEARN C[C@@H](SCCOc1ccc(C#N)cc1)C(=O)Nc1ccccc1C(F)(F)F ZINC000015498460 571003201 /nfs/dbraw/zinc/00/32/01/571003201.db2.gz CLMJWVVIZMMWCG-CYBMUJFWSA-N 0 0 394.418 4.716 50 30 GJEARN C=CCc1cc(/C=C2/SC(=Nc3ccccc3)N(CC)C2=O)cc(OC)c1O ZINC000252610002 571009556 /nfs/dbraw/zinc/00/95/56/571009556.db2.gz HXGDQUBSKGXNOD-VUARGGTQSA-N 0 0 394.496 4.753 50 30 GJEARN N#Cc1cc(NC(=O)N2CCC[C@H]2c2ccsc2)ccc1OCC(F)(F)F ZINC000046033291 571014080 /nfs/dbraw/zinc/01/40/80/571014080.db2.gz XJBGDLKFWXYFDD-HNNXBMFYSA-N 0 0 395.406 4.930 50 30 GJEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cc(Cl)ccc2C)cc1 ZINC000046125291 571024046 /nfs/dbraw/zinc/02/40/46/571024046.db2.gz OBQZVJWAIFWHST-UHFFFAOYSA-N 0 0 392.890 4.750 50 30 GJEARN Cc1c(N=C/C=C(\Br)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000252624794 571038573 /nfs/dbraw/zinc/03/85/73/571038573.db2.gz PVIQNZMBWPSLLK-LDNMXAJFSA-N 0 0 396.288 4.623 50 30 GJEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)Cc1cccc2ccccc21 ZINC000007720857 571046151 /nfs/dbraw/zinc/04/61/51/571046151.db2.gz DZCQGFCHWRJZSN-UHFFFAOYSA-N 0 0 383.451 4.647 50 30 GJEARN O=C(/C=C\c1ccccc1)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000004531178 230835735 /nfs/dbraw/zinc/83/57/35/230835735.db2.gz KWOYWPHTHPVIAL-KAMYIIQDSA-N 0 0 396.402 4.999 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F ZINC000002055416 212262932 /nfs/dbraw/zinc/26/29/32/212262932.db2.gz QFJGNRKPVXFJLV-GOSISDBHSA-N 0 0 393.405 4.627 50 30 GJEARN N#Cc1ccccc1[S@@](=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1 ZINC000001382442 212241544 /nfs/dbraw/zinc/24/15/44/212241544.db2.gz ZBCWGMVLNWXBFL-SANMLTNESA-N 0 0 380.856 4.631 50 30 GJEARN COc1ccccc1N1C(=O)CC[C@@]1(C#N)c1ccc(OCc2ccccc2)cc1 ZINC000001143490 212223701 /nfs/dbraw/zinc/22/37/01/212223701.db2.gz BOBWMCAXPRKHJJ-RUZDIDTESA-N 0 0 398.462 4.820 50 30 GJEARN COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1O ZINC000001048221 212209417 /nfs/dbraw/zinc/20/94/17/212209417.db2.gz POCMJJWKXCTODR-UHFFFAOYSA-N 0 0 396.483 4.801 50 30 GJEARN COC(=O)c1sc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(C#N)c1C ZINC000000996145 212203249 /nfs/dbraw/zinc/20/32/49/212203249.db2.gz JUZKQNZFSIOVSB-GQCTYLIASA-N 0 0 395.267 4.674 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 ZINC000000861154 212189636 /nfs/dbraw/zinc/18/96/36/212189636.db2.gz LDUQHKKWQIFHRV-LJQANCHMSA-N 0 0 385.529 4.576 50 30 GJEARN Cc1ccc(CNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1 ZINC000000730251 212179130 /nfs/dbraw/zinc/17/91/30/212179130.db2.gz SNGSDTVRXNFGFL-UHFFFAOYSA-N 0 0 398.260 4.808 50 30 GJEARN C=C(C)CSc1nc2sc3c(c2c(N)n1)CCN(Cc1ccccc1)C3 ZINC000020149780 212106953 /nfs/dbraw/zinc/10/69/53/212106953.db2.gz RYQIILIDJZWXFN-UHFFFAOYSA-N 0 0 382.558 4.500 50 30 GJEARN C=CCn1c(C)nnc1SCc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000007087127 212083246 /nfs/dbraw/zinc/08/32/46/212083246.db2.gz GBGNJHIWHDBSHV-UHFFFAOYSA-N 0 0 387.512 4.918 50 30 GJEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1Cl ZINC000004472137 212079610 /nfs/dbraw/zinc/07/96/10/212079610.db2.gz RWWDIJCAPAIMCM-GMROUXNLSA-N 0 0 384.284 4.840 50 30 GJEARN C#CCSc1nc2ccc(OCC)cc2n1C(=O)/C=C/c1ccc(OC)cc1 ZINC000004114898 212077658 /nfs/dbraw/zinc/07/76/58/212077658.db2.gz GOYUBUXVVPPILZ-MDWZMJQESA-N 0 0 392.480 4.523 50 30 GJEARN C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(C)cc1 ZINC000004868398 206227584 /nfs/dbraw/zinc/22/75/84/206227584.db2.gz ZFXCFKVFRXUPFU-UHFFFAOYSA-N 0 0 389.484 4.782 50 30 GJEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(C)c1)Nc1ccccc1-2 ZINC000002073838 206248163 /nfs/dbraw/zinc/24/81/63/206248163.db2.gz RWOPCMNVKHOPRL-LJQANCHMSA-N 0 0 392.484 4.637 50 30 GJEARN C=C(C)CNC(=S)Nc1sc2c(c1C(=O)OCC)CC[C@H](C(C)(C)C)C2 ZINC000000985781 206248388 /nfs/dbraw/zinc/24/83/88/206248388.db2.gz OGDIEMHNSFULNB-ZDUSSCGKSA-N 0 0 394.606 4.938 50 30 GJEARN C=C(C)COc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1 ZINC000001193749 206248393 /nfs/dbraw/zinc/24/83/93/206248393.db2.gz BTMNCISIQGOPFO-WQRHYEAKSA-N 0 0 398.256 4.749 50 30 GJEARN C#CCSc1nc2c(c(=O)n1CC(C)C)C1(CCCC1)Cc1ccccc1-2 ZINC000002247442 206249571 /nfs/dbraw/zinc/24/95/71/206249571.db2.gz KAYKPXCPBAMVRE-UHFFFAOYSA-N 0 0 378.541 4.660 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1C ZINC000002218749 206250142 /nfs/dbraw/zinc/25/01/42/206250142.db2.gz RCAGQAXNMCPWTI-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN C=C(C)COc1ccc2c(c1)occ(Oc1ccc(C(=O)OCC)cc1)c2=O ZINC000000703839 206290510 /nfs/dbraw/zinc/29/05/10/206290510.db2.gz QDNPILXQTGHVHU-UHFFFAOYSA-N 0 0 380.396 4.717 50 30 biogenic GJEARN C=C(C)COc1ccc2c(c1)oc(C)c(Oc1ccc(C(=O)OC)cc1)c2=O ZINC000002101552 206292132 /nfs/dbraw/zinc/29/21/32/206292132.db2.gz MZIIEAXRAUVXFY-UHFFFAOYSA-N 0 0 380.396 4.635 50 30 biogenic GJEARN C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccc(C(=O)OCC)cc2)c(O)c1 ZINC000005164152 206293289 /nfs/dbraw/zinc/29/32/89/206293289.db2.gz GCGOPFKTXUOKJA-UHFFFAOYSA-N 0 0 394.427 4.706 50 30 GJEARN C=C1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000004024888 206293826 /nfs/dbraw/zinc/29/38/26/206293826.db2.gz YCDZXIYKJHQMIG-GQFGMJRRSA-N 0 0 384.516 4.575 50 30 biogenic,in-vitro GJEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1 ZINC000000662084 206314591 /nfs/dbraw/zinc/31/45/91/206314591.db2.gz OPJLWJDMXJLQKM-UHFFFAOYSA-N 0 0 389.480 4.668 50 30 GJEARN Cc1ccc(NC(=S)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 ZINC000000671771 206315149 /nfs/dbraw/zinc/31/51/49/206315149.db2.gz LGBPTTDODLPOGR-HZHRSRAPSA-N 0 0 375.497 4.895 50 30 GJEARN COc1cc(Br)c(/C=C2\Sc3ccccc3C2=O)cc1OC ZINC000000686930 206316805 /nfs/dbraw/zinc/31/68/05/206316805.db2.gz DSCNEIHWAOSEHL-PXNMLYILSA-N 0 0 377.259 4.796 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000000719752 206318674 /nfs/dbraw/zinc/31/86/74/206318674.db2.gz MRWBTWFATINAKT-AZUAARDMSA-N 0 0 399.284 4.768 50 30 GJEARN COc1cccc(/C=N/c2c(-c3ccccc3)c(C(F)(F)F)nn2C)c1OC ZINC000001043803 206345675 /nfs/dbraw/zinc/34/56/75/206345675.db2.gz WPLGBBVZVIIJMQ-WYMPLXKRSA-N 0 0 389.377 4.874 50 30 GJEARN CN(C)/C=C/C(=O)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 ZINC000001400603 206379922 /nfs/dbraw/zinc/37/99/22/206379922.db2.gz CBSKVMKDYFAKTN-BQYQJAHWSA-N 0 0 393.796 4.956 50 30 GJEARN Cc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000001213247 206367848 /nfs/dbraw/zinc/36/78/48/206367848.db2.gz YCUCXSHNLIMCRP-QFIPXVFZSA-N 0 0 379.500 4.839 50 30 GJEARN N#CCC[C@@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000003133165 206458342 /nfs/dbraw/zinc/45/83/42/206458342.db2.gz WWGCKCMONUDFAC-AWEZNQCLSA-N 0 0 388.798 4.573 50 30 GJEARN COc1cccc([C@H](C#N)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)c1O ZINC000004551627 206529237 /nfs/dbraw/zinc/52/92/37/206529237.db2.gz XCNCIUVPFOHMSZ-VXKWHMMOSA-N 0 0 383.451 4.817 50 30 GJEARN CCn1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c2ccccc21 ZINC000004677920 206541899 /nfs/dbraw/zinc/54/18/99/206541899.db2.gz BWYMRADNIVASFJ-RGVLZGJSSA-N 0 0 387.464 4.769 50 30 GJEARN CCOc1ccc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1OCC ZINC000004660168 206537507 /nfs/dbraw/zinc/53/75/07/206537507.db2.gz LHVVPGNVDWDHNV-PDGQHHTCSA-N 0 0 386.448 4.515 50 30 GJEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000005998942 206636019 /nfs/dbraw/zinc/63/60/19/206636019.db2.gz XTACPMJBYYAWPB-VLWLMIQISA-N 0 0 393.222 4.550 50 30 GJEARN Cc1nc(SCC(=O)N[C@H](C)c2cc3ccccc3o2)c(C#N)c(C)c1C ZINC000007097471 206702897 /nfs/dbraw/zinc/70/28/97/206702897.db2.gz JMKSHWAZVVIFLS-OAHLLOKOSA-N 0 0 379.485 4.594 50 30 GJEARN Cc1ccsc1CN(C)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000008324495 206746825 /nfs/dbraw/zinc/74/68/25/206746825.db2.gz MGKBYKXGEIKNOD-CQSZACIVSA-N 0 0 387.574 4.718 50 30 GJEARN O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1ccc(N2CCCCC2)o1 ZINC000015828388 207063817 /nfs/dbraw/zinc/06/38/17/207063817.db2.gz AUHAGQPCMJXVCE-VBKFSLOCSA-N 0 0 387.892 4.815 50 30 GJEARN Cc1ccccc1NC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000015777280 207061064 /nfs/dbraw/zinc/06/10/64/207061064.db2.gz UGBXDMHPHSVYKV-UHFFFAOYSA-N 0 0 384.888 4.896 50 30 GJEARN CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)ccc2OC)C(=O)N1CC ZINC000016162379 207072984 /nfs/dbraw/zinc/07/29/84/207072984.db2.gz PDCCCUSGCZTMKO-QNQNADBQSA-N 0 0 396.512 4.890 50 30 GJEARN O=C1N/C(=N\c2ccc(Cl)cc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018205438 207095428 /nfs/dbraw/zinc/09/54/28/207095428.db2.gz MGJFLAHLODASKL-CQSZACIVSA-N 0 0 384.810 4.821 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@H]2c1cccnc1 ZINC000018244481 207097210 /nfs/dbraw/zinc/09/72/10/207097210.db2.gz PRBYMNCDLXZNOT-QFIPXVFZSA-N 0 0 387.483 4.635 50 30 GJEARN COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018276569 207097959 /nfs/dbraw/zinc/09/79/59/207097959.db2.gz UYPRCCWAAGAZRE-NRFANRHFSA-N 0 0 376.456 4.695 50 30 GJEARN COc1ccc(CCNc2oc(/C=C/c3ccc(F)cc3)nc2C#N)cc1OC ZINC000020446614 207193182 /nfs/dbraw/zinc/19/31/82/207193182.db2.gz YBTPHPWTIRDKMT-UXBLZVDNSA-N 0 0 393.418 4.528 50 30 GJEARN N#Cc1cccc(/C=C(/Cl)c2nnc(C(=O)Nc3ccc(F)cc3)s2)c1 ZINC000096993430 208333684 /nfs/dbraw/zinc/33/36/84/208333684.db2.gz IHQFBCLINBISSV-OQLLNIDSSA-N 0 0 384.823 4.538 50 30 GJEARN N#Cc1cnc2c(/N=N\c3ccccc3Cl)c(N)nn2c1-c1cccs1 ZINC000097411224 208355075 /nfs/dbraw/zinc/35/50/75/208355075.db2.gz UEZBUZIRMOYESR-FCQUAONHSA-N 0 0 379.836 4.980 50 30 GJEARN Cc1[nH]nc(NC=C2C(=O)CC(c3ccco3)CC2=O)c1-c1ccc(Cl)cc1 ZINC000100125642 208372223 /nfs/dbraw/zinc/37/22/23/208372223.db2.gz RMGOXZWPXLSCSF-UHFFFAOYSA-N 0 0 395.846 4.643 50 30 GJEARN C=CCn1c(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)sc1=S ZINC000003193276 208508458 /nfs/dbraw/zinc/50/84/58/208508458.db2.gz YULBAOHRUGBTSZ-UHFFFAOYSA-N 0 0 382.894 4.547 50 30 GJEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nnc1-c1occc1C ZINC000003447511 208814486 /nfs/dbraw/zinc/81/44/86/208814486.db2.gz LWFJRDSDIDDCOM-UHFFFAOYSA-N 0 0 392.484 4.797 50 30 GJEARN C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OCC ZINC000003004743 208943362 /nfs/dbraw/zinc/94/33/62/208943362.db2.gz YGRVUUIOSRWEEV-UVTDQMKNSA-N 0 0 383.922 4.525 50 30 GJEARN CN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1C(=O)c1ccc(Cl)cc1 ZINC000032618216 208989310 /nfs/dbraw/zinc/98/93/10/208989310.db2.gz WKBZORHCMJQOEY-UHFFFAOYSA-N 0 0 388.854 4.715 50 30 GJEARN CN(C)c1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1Br ZINC000004675133 220745447 /nfs/dbraw/zinc/74/54/47/220745447.db2.gz BGEKZMJDGBGNNO-VCHYOVAHSA-N 0 0 375.295 4.571 50 30 GJEARN C=CCOc1ccc(/C=C2/S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc1OC ZINC000004691498 220747934 /nfs/dbraw/zinc/74/79/34/220747934.db2.gz ZPISMYAIZSPSLV-XATRHVNRSA-N 0 0 394.496 4.802 50 30 GJEARN N#Cc1cccc(C(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)c1 ZINC000096119756 209011008 /nfs/dbraw/zinc/01/10/08/209011008.db2.gz AYBOALWAFMTWHH-UHFFFAOYSA-N 0 0 386.436 4.513 50 30 GJEARN CCOc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccccc2)c1C#N ZINC000008706701 221050835 /nfs/dbraw/zinc/05/08/35/221050835.db2.gz JZWGRKVJBDDOTM-UHFFFAOYSA-N 0 0 399.475 4.866 50 30 GJEARN Cc1sc(NC(=O)[C@H](C)Sc2cc(-c3ccccc3)ncn2)c(C#N)c1C ZINC000012000912 221141555 /nfs/dbraw/zinc/14/15/55/221141555.db2.gz WYMMRZVCPLERNB-AWEZNQCLSA-N 0 0 394.525 4.813 50 30 GJEARN C[C@@H](Nc1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000012532340 221202756 /nfs/dbraw/zinc/20/27/56/221202756.db2.gz OVCASVWFASEHSC-OAHLLOKOSA-N 0 0 382.895 4.641 50 30 GJEARN N#Cc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1Cl ZINC000012832440 221237259 /nfs/dbraw/zinc/23/72/59/221237259.db2.gz AIYZHSSBSLAVNU-UHFFFAOYSA-N 0 0 394.837 4.668 50 30 GJEARN N#Cc1ncn(-c2nc(-c3cccs3)nc3scc(-c4ccccc4)c32)n1 ZINC000013005822 221256476 /nfs/dbraw/zinc/25/64/76/221256476.db2.gz UXFDLJSFAONCTK-UHFFFAOYSA-N 0 0 386.465 4.539 50 30 GJEARN COc1cccc2cc(-c3csc(NC(=O)c4ccc(C#N)cc4)n3)oc21 ZINC000016960799 221374513 /nfs/dbraw/zinc/37/45/13/221374513.db2.gz DGJHRKPFSMRDSU-UHFFFAOYSA-N 0 0 375.409 4.689 50 30 GJEARN Cc1cc(C)nc(N=C(NC(=O)Nc2cccc(Cl)c2)Nc2ccccc2)n1 ZINC000018121820 221387049 /nfs/dbraw/zinc/38/70/49/221387049.db2.gz GOSSUKHJTMARPQ-UHFFFAOYSA-N 0 0 394.866 4.859 50 30 GJEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 ZINC000018277019 221391553 /nfs/dbraw/zinc/39/15/53/221391553.db2.gz RXOPBBZMUKDESO-QFIPXVFZSA-N 0 0 378.447 4.989 50 30 GJEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000064473505 136156753 /nfs/dbraw/zinc/15/67/53/136156753.db2.gz HXYMZAPIROMHND-UHFFFAOYSA-N 0 0 390.874 4.615 50 30 GJEARN C=CCOc1c(Br)cc(/C=C2/c3ccccc3NC2=O)cc1OC ZINC000004690370 209082580 /nfs/dbraw/zinc/08/25/80/209082580.db2.gz TWQOMNDNZWJBKQ-ZROIWOOFSA-N 0 0 386.245 4.515 50 30 GJEARN Cc1cc(C)c(-n2c3c(cc(C#N)c2=O)C(=O)C[C@@H](c2ccccc2)C3)c(C)c1 ZINC000032985451 221760850 /nfs/dbraw/zinc/76/08/50/221760850.db2.gz ZUJWRTKJPJTMIH-IBGZPJMESA-N 0 0 382.463 4.547 50 30 GJEARN Cc1ccc(C)c(-c2nn(Cc3ccc(F)cc3C#N)c(=O)c3ccccc32)c1 ZINC000170621104 222557852 /nfs/dbraw/zinc/55/78/52/222557852.db2.gz OUNRJGPQCFLXJT-UHFFFAOYSA-N 0 0 383.426 4.739 50 30 GJEARN Cc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 ZINC000008508985 534247632 /nfs/dbraw/zinc/24/76/32/534247632.db2.gz XOLUQWRRSMDCCW-JLHYYAGUSA-N 0 0 389.542 4.517 50 30 GJEARN C#CCOC(=O)c1cc(Cl)c(OCc2ccccc2C)c(Br)c1 ZINC000226340418 518294470 /nfs/dbraw/zinc/29/44/70/518294470.db2.gz OSSNDTXNMKQNAI-UHFFFAOYSA-N 0 0 393.664 4.780 50 30 GJEARN CC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(C)c(C)c2)cc1 ZINC000005050137 518381238 /nfs/dbraw/zinc/38/12/38/518381238.db2.gz RQUDVMWYMXFKFP-UHFFFAOYSA-N 0 0 386.455 4.536 50 30 GJEARN C/C(=N\OC(=O)c1ccccc1Cl)C(=O)c1ccc(Br)cc1 ZINC000004770206 518470628 /nfs/dbraw/zinc/47/06/28/518470628.db2.gz WJGSAQXXAGNEIU-VXLYETTFSA-N 0 0 380.625 4.518 50 30 GJEARN C=C(C)CSc1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)s1 ZINC000007230684 518627289 /nfs/dbraw/zinc/62/72/89/518627289.db2.gz FRCNSMDXXVNZRE-SNVBAGLBSA-N 0 0 385.967 4.979 50 30 GJEARN C=CCCC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 ZINC000012612050 518691781 /nfs/dbraw/zinc/69/17/81/518691781.db2.gz DTHYKLLTPKDEDZ-IBGZPJMESA-N 0 0 380.463 4.636 50 30 GJEARN C=CCCC(=O)N(Cc1ccco1)Cc1cc2ccc(F)cc2nc1N(C)C ZINC000014882733 518692408 /nfs/dbraw/zinc/69/24/08/518692408.db2.gz XKOHBCMRCHMZKX-UHFFFAOYSA-N 0 0 381.451 4.528 50 30 GJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc2ccccc21 ZINC000027995484 518835399 /nfs/dbraw/zinc/83/53/99/518835399.db2.gz DIRMYOCNMZSLFV-OAQYLSRUSA-N 0 0 387.410 4.743 50 30 GJEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc2ccccc21 ZINC000027995491 518836180 /nfs/dbraw/zinc/83/61/80/518836180.db2.gz DIRMYOCNMZSLFV-NRFANRHFSA-N 0 0 387.410 4.743 50 30 GJEARN C=CCNC(=O)Cc1ccc(N(Cc2ccccc2C)C(=O)C2CCCC2)cc1 ZINC000037556491 518902077 /nfs/dbraw/zinc/90/20/77/518902077.db2.gz AOYFTQDKKVTDFI-UHFFFAOYSA-N 0 0 390.527 4.563 50 30 GJEARN C=CCOc1ccc(CN(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 ZINC000005936091 519031365 /nfs/dbraw/zinc/03/13/65/519031365.db2.gz SCXVUSYEUHOIBB-UHFFFAOYSA-N 0 0 379.287 4.629 50 30 GJEARN C=CCOc1ccc(CN(C)C(=O)c2ccccc2C(=O)c2cccs2)cc1 ZINC000014120052 519031956 /nfs/dbraw/zinc/03/19/56/519031956.db2.gz UASGWSKWIBJFBB-UHFFFAOYSA-N 0 0 391.492 4.816 50 30 GJEARN C=CCc1ccc(OCCOCCOc2ccc(C)cc2Cl)c(OC)c1 ZINC000002985655 519137639 /nfs/dbraw/zinc/13/76/39/519137639.db2.gz SHZGYCUPBAFLFV-UHFFFAOYSA-N 0 0 376.880 4.860 50 30 GJEARN C=CCn1c(CN(C)Cc2ccccc2)nnc1SCc1cccc(F)c1 ZINC000055036106 519179670 /nfs/dbraw/zinc/17/96/70/519179670.db2.gz UGXJZBJOWPOJAA-UHFFFAOYSA-N 0 0 382.508 4.528 50 30 GJEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccccc1Cl ZINC000014068359 519223917 /nfs/dbraw/zinc/22/39/17/519223917.db2.gz GZTFDQOWSNNPCZ-UHFFFAOYSA-N 0 0 398.919 4.824 50 30 GJEARN C=CCn1c(SCc2cccc(C(=O)OC)c2)nnc1-c1cccc(C)c1 ZINC000004355051 519242142 /nfs/dbraw/zinc/24/21/42/519242142.db2.gz NXOUHPTUSALJCZ-UHFFFAOYSA-N 0 0 379.485 4.518 50 30 GJEARN C=CCn1c2cc3c(cc2s/c1=N\C(=O)c1cccc2ccccc21)OCO3 ZINC000101035444 519261329 /nfs/dbraw/zinc/26/13/29/519261329.db2.gz LPGGMQAIUTYICO-FCQUAONHSA-N 0 0 388.448 4.512 50 30 GJEARN CC(=O)Nc1ccc(/C=C2\CCC/C(=C/c3ccc(NC(C)=O)cc3)C2=O)cc1 ZINC000033619127 519708953 /nfs/dbraw/zinc/70/89/53/519708953.db2.gz UIFXNHOZALIZSI-TVGQLCNQSA-N 0 0 388.467 4.823 50 30 GJEARN CCCCCCCOc1ccc(C(=O)Oc2cc(=O)n3cccc(C)c3n2)cc1 ZINC000101439831 520064718 /nfs/dbraw/zinc/06/47/18/520064718.db2.gz GJOCYFQDXIIJEW-UHFFFAOYSA-N 0 0 394.471 4.571 50 30 GJEARN CCCCCCCOc1ccccc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000003039885 520067162 /nfs/dbraw/zinc/06/71/62/520067162.db2.gz KQYUCIZCCRBSOG-OQKWZONESA-N 0 0 388.533 4.657 50 30 GJEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 ZINC000002265817 520095524 /nfs/dbraw/zinc/09/55/24/520095524.db2.gz XQPDKFPSDVGGKF-SFHVURJKSA-N 0 0 394.519 4.597 50 30 GJEARN CCN(C(C)=O)c1nc(/C=C/C(=O)c2cc(F)c(Cl)cc2Cl)cs1 ZINC000032853614 520133490 /nfs/dbraw/zinc/13/34/90/520133490.db2.gz OTHJCVFEZKZBBR-SNAWJCMRSA-N 0 0 387.263 4.858 50 30 GJEARN CCCCCn1cnnc1S[C@H](C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000012607036 520334763 /nfs/dbraw/zinc/33/47/63/520334763.db2.gz LPBATCNLJXDWFH-ZGPWBKFBSA-N 0 0 398.576 4.830 50 30 GJEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000013285553 520505653 /nfs/dbraw/zinc/50/56/53/520505653.db2.gz ONXAXYDOBWSOKC-KRWDZBQOSA-N 0 0 394.298 4.915 50 30 GJEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000017969722 520507683 /nfs/dbraw/zinc/50/76/83/520507683.db2.gz ONXAXYDOBWSOKC-QGZVFWFLSA-N 0 0 394.298 4.915 50 30 GJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2c[nH]c3ccccc23)C1=O ZINC000019804821 520538759 /nfs/dbraw/zinc/53/87/59/520538759.db2.gz GUBCFEMOYXCCSS-PDGQHHTCSA-N 0 0 390.464 4.712 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000009334897 520558132 /nfs/dbraw/zinc/55/81/32/520558132.db2.gz UMMXHDYYNUEJMI-IBGZPJMESA-N 0 0 399.874 4.727 50 30 GJEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 ZINC000019315176 520816288 /nfs/dbraw/zinc/81/62/88/520816288.db2.gz GRIDNRKMSBYHQS-SFHVURJKSA-N 0 0 394.298 4.913 50 30 GJEARN CCOC(=O)Nc1sc(N=NCc2cccc(O)c2)nc1-c1ccc(C)cc1 ZINC000016751474 520998807 /nfs/dbraw/zinc/99/88/07/520998807.db2.gz IJORSMRJQGAFSA-CIAFOILYSA-N 0 0 396.472 4.839 50 30 GJEARN N#CC1(c2ccccc2)CCN(C(=O)c2ccc(Oc3nccs3)cc2)CC1 ZINC000225637467 534576275 /nfs/dbraw/zinc/57/62/75/534576275.db2.gz LAGOTFDPZSQJOF-UHFFFAOYSA-N 0 0 389.480 4.633 50 30 GJEARN CC[C@@H](C)[NH+]=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000000647634 521899470 /nfs/dbraw/zinc/89/94/70/521899470.db2.gz JKMCTACYXBBJMQ-CYGNYLSHSA-N 0 0 376.485 4.660 50 30 GJEARN COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3[nH]2)ccc1O ZINC000005696026 521922256 /nfs/dbraw/zinc/92/22/56/521922256.db2.gz WLDRXJHNTMBULD-KAMYIIQDSA-N 0 0 376.437 4.762 50 30 GJEARN COc1cc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1O ZINC000096124648 522053252 /nfs/dbraw/zinc/05/32/52/522053252.db2.gz ISAZEBXWLGDMIA-HJWRWDBZSA-N 0 0 397.434 4.545 50 30 GJEARN COC(=O)c1ccc(N2[C@]3(C#N)CCCC[C@@H]3C[C@@H]3CCCC[C@@]32C#N)cc1 ZINC000013511909 522083889 /nfs/dbraw/zinc/08/38/89/522083889.db2.gz QFDDWPDUHMHVIP-ZIIYYELXSA-N 0 0 377.488 4.588 50 30 GJEARN CN(CC(=O)[C@@H](C#N)c1nc(-c2ccc(Cl)cc2)cs1)C1CCCCC1 ZINC000058120952 522533217 /nfs/dbraw/zinc/53/32/17/522533217.db2.gz VFUZMLKTQQNMFU-QGZVFWFLSA-N 0 0 387.936 4.904 50 30 GJEARN CNc1c2ccccc2oc(=O)c1NC(=O)Nc1ccccc1C(F)(F)F ZINC000028048784 522546242 /nfs/dbraw/zinc/54/62/42/522546242.db2.gz XDTJVCOFGBOEKE-UHFFFAOYSA-N 0 0 377.322 4.511 50 30 GJEARN COC(=O)C(=CNc1ccc(F)cc1)C(=O)c1cc(F)c(Cl)cc1Cl ZINC000100034740 522739462 /nfs/dbraw/zinc/73/94/62/522739462.db2.gz ITTYJZXFEJHLTL-XYOKQWHBSA-N 0 0 386.181 4.623 50 30 GJEARN COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1COc1ccccc1 ZINC000002741311 523408329 /nfs/dbraw/zinc/40/83/29/523408329.db2.gz MSRSZOCZYQTKQX-RCCKNPSSSA-N 0 0 385.419 4.619 50 30 GJEARN CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(N(CC)CC)cc3)S2)cc1 ZINC000015012414 523875775 /nfs/dbraw/zinc/87/57/75/523875775.db2.gz YDCSKGWSPPGTQN-HKWRFOASSA-N 0 0 379.529 4.987 50 30 GJEARN COc1ccccc1/N=C/c1ccc(OC(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000001444704 524328629 /nfs/dbraw/zinc/32/86/29/524328629.db2.gz OWIVBZJUHMDNSK-HYARGMPZSA-N 0 0 376.368 4.573 50 30 GJEARN COc1ccccc1/N=C/c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000001058007 524329333 /nfs/dbraw/zinc/32/93/33/524329333.db2.gz COGBNKATZXKUMW-OEAKJJBVSA-N 0 0 392.411 4.942 50 30 GJEARN Cc1ccc(CN2CCN(/N=C\C(Br)=C\c3ccccc3)CC2)cc1 ZINC000019594620 524455617 /nfs/dbraw/zinc/45/56/17/524455617.db2.gz DVVNCGSTTLCXHD-DCUOGXPFSA-N 0 0 398.348 4.534 50 30 GJEARN C[C@@H]1CN(c2ccc(/C=N/OCc3c(Cl)cccc3Cl)cn2)C[C@H](C)O1 ZINC000018113301 525062870 /nfs/dbraw/zinc/06/28/70/525062870.db2.gz QUTPPJLYKRWFEZ-NRCUZYMXSA-N 0 0 394.302 4.553 50 30 GJEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3C(C)C)cc1OC ZINC000033324909 525234636 /nfs/dbraw/zinc/23/46/36/525234636.db2.gz DYMKBBCHRLFXQK-LIRRHRJNSA-N 0 0 382.460 4.566 50 30 GJEARN Cc1[nH]c([C@H]2CCCN2C(=O)Nc2ccc(CC#N)cc2)nc1-c1ccccc1 ZINC000095408498 525415728 /nfs/dbraw/zinc/41/57/28/525415728.db2.gz DOCPBDWIYAKOHF-HXUWFJFHSA-N 0 0 385.471 4.820 50 30 GJEARN COc1ccc2c(c1)CC[C@H]1[C@@H]3C/C(=C\c4cn(C)nc4C)C(=O)[C@]3(C)CC[C@H]21 ZINC000017079759 525533905 /nfs/dbraw/zinc/53/39/05/525533905.db2.gz GMZISXRHSBJUQJ-ZSRRLWSPSA-N 0 0 390.527 4.856 50 30 GJEARN Cc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccc(O)cc3O)n2)cc1 ZINC000004947458 525713967 /nfs/dbraw/zinc/71/39/67/525713967.db2.gz GFVLRIBJMIPFLR-MFKUBSTISA-N 0 0 396.450 4.976 50 30 GJEARN Cc1ccc(/C=N/N=C2\SCC(=O)N2Cc2cccc3ccccc32)c(C)c1 ZINC000033351812 525963738 /nfs/dbraw/zinc/96/37/38/525963738.db2.gz CQPDCHGYAWYHFV-NFRIGNNNSA-N 0 0 387.508 4.922 50 30 GJEARN Cc1ccc(C(=O)Nc2cccc(/C=C/C(=O)c3ccc4c(c3)OCO4)c2)cc1 ZINC000006647444 526224158 /nfs/dbraw/zinc/22/41/58/526224158.db2.gz VPCHZITULAFDBC-YRNVUSSQSA-N 0 0 385.419 4.872 50 30 GJEARN C[C@@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccccc1N1CCCCC1 ZINC000082094224 526235624 /nfs/dbraw/zinc/23/56/24/526235624.db2.gz PQZUCVDMMIEZLJ-SFHVURJKSA-N 0 0 376.504 4.657 50 30 GJEARN Cc1ccc2nc(N=NC=C3C[C@H]4C=CC=C[C@@H]4N3)nc(-c3ccccc3)c2c1 ZINC000102149929 526251439 /nfs/dbraw/zinc/25/14/39/526251439.db2.gz ZQRJEROSEGFKLN-YZFOJRJHSA-N 0 0 379.467 4.601 50 30 GJEARN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1ccc(Cl)cc1 ZINC000239025363 526390230 /nfs/dbraw/zinc/39/02/30/526390230.db2.gz BMWBHBJCOPVMHM-UHFFFAOYSA-N 0 0 383.691 5.076 50 30 GJEARN Fc1ccccc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000004478007 526407395 /nfs/dbraw/zinc/40/73/95/526407395.db2.gz OQMLHQIPRXSIEJ-BUVRLJJBSA-N 0 0 399.433 4.944 50 30 GJEARN N#C[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cc(F)cc(Br)c1 ZINC000078947393 526510703 /nfs/dbraw/zinc/51/07/03/526510703.db2.gz YUGYIXSVRKEQNS-MSOLQXFVSA-N 0 0 387.252 4.500 50 30 GJEARN N#C[C@H]1[C@H](c2ccccc2OCc2ccccc2)CC(=O)N1Cc1ccccc1 ZINC000026896056 526513111 /nfs/dbraw/zinc/51/31/11/526513111.db2.gz CKJFHSWJICRUCJ-GOTSBHOMSA-N 0 0 382.463 4.674 50 30 GJEARN Cc1noc2c1[C@@H](c1ccc(F)cc1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053014 526675203 /nfs/dbraw/zinc/67/52/03/526675203.db2.gz PMDPLNDBEGQSJW-YCRPNKLZSA-N 0 0 390.414 4.786 50 30 GJEARN Cc1noc2c1[C@H](c1ccccc1C)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000028053005 526676594 /nfs/dbraw/zinc/67/65/94/526676594.db2.gz NBJBCRIDBYRXKS-ZHRRBRCNSA-N 0 0 386.451 4.955 50 30 GJEARN N=C(NOC(=O)c1ccc(-c2cccs2)s1)c1cccc(C(F)(F)F)c1 ZINC000004389917 526810509 /nfs/dbraw/zinc/81/05/09/526810509.db2.gz BPAODJMFXDDVSH-UHFFFAOYSA-N 0 0 396.415 4.973 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000102484319 526955108 /nfs/dbraw/zinc/95/51/08/526955108.db2.gz DVMLYGKLKTZYNB-WOOAAIBNSA-N 0 0 393.826 4.555 50 30 GJEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1Cl)c1ccccc1 ZINC000102484325 526955507 /nfs/dbraw/zinc/95/55/07/526955507.db2.gz DVMLYGKLKTZYNB-LFVOPCPISA-N 0 0 393.826 4.555 50 30 GJEARN O=C1c2ccc3c(c2O/C1=C\c1cccs1)CN(Cc1cccs1)CO3 ZINC000020650808 527125353 /nfs/dbraw/zinc/12/53/53/527125353.db2.gz RLSNDEIZTPCLBN-NVMNQCDNSA-N 0 0 381.478 4.778 50 30 GJEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CC1CCCCC1 ZINC000034769457 527136622 /nfs/dbraw/zinc/13/66/22/527136622.db2.gz UCZWJJKOBVTEMO-UHFFFAOYSA-N 0 0 387.936 4.556 50 30 GJEARN OC(C#CCN1CCCC[C@H]1c1cccnc1)(c1ccccc1)c1ccccc1 ZINC000055236246 527504129 /nfs/dbraw/zinc/50/41/29/527504129.db2.gz VFORLDQRPVZGNE-VWLOTQADSA-N 0 0 382.507 4.548 50 30 biogenic GJEARN O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(OC(F)F)cc1OC(F)F ZINC000033536783 527656699 /nfs/dbraw/zinc/65/66/99/527656699.db2.gz NJQDBRDXAWTZGM-KTAJNNJTSA-N 0 0 384.281 4.514 50 30 GJEARN CCc1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2cccnc2)c1 ZINC000046127779 570210523 /nfs/dbraw/zinc/21/05/23/570210523.db2.gz KCPWFJJGJDVHII-UHFFFAOYSA-N 0 0 386.499 4.659 50 30 GJEARN Cc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046128105 570210532 /nfs/dbraw/zinc/21/05/32/570210532.db2.gz TYZBWGHUILTXID-UHFFFAOYSA-N 0 0 396.853 4.581 50 30 GJEARN Cc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(Cl)ccc2C)cc1C ZINC000046129141 570211011 /nfs/dbraw/zinc/21/10/11/570211011.db2.gz PAJNXJRRODOBJI-LJQANCHMSA-N 0 0 399.922 4.642 50 30 GJEARN O=C(/C=C/c1ccc(-c2ccccc2F)o1)c1ccc(N2CCOCC2)c(F)c1 ZINC000048253055 570227159 /nfs/dbraw/zinc/22/71/59/570227159.db2.gz ZRIKFXQGLXDISX-RMKNXTFCSA-N 0 0 395.405 4.958 50 30 GJEARN CC[C@@H]1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccccc2C)C1=O ZINC000051366829 570238400 /nfs/dbraw/zinc/23/84/00/570238400.db2.gz ALYYALWJRRFUQD-GIUUDRRCSA-N 0 0 379.529 4.856 50 30 GJEARN Cc1ccc(S(=O)(=O)O[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1 ZINC000003127998 570270832 /nfs/dbraw/zinc/27/08/32/570270832.db2.gz SFDMJXPUDHKTQH-OOMBGRCJSA-N 0 0 376.477 4.750 50 30 GJEARN CCCCS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000006143556 570276574 /nfs/dbraw/zinc/27/65/74/570276574.db2.gz HNIAYVNRQSVGRW-UHFFFAOYSA-N 0 0 376.481 4.861 50 30 GJEARN Cc1c(NC(=O)Nc2cnn(CC(C)C)c2C(F)F)cnn1C1CCCC1 ZINC000328601156 570287776 /nfs/dbraw/zinc/28/77/76/570287776.db2.gz DZVHQSYXJASTKH-UHFFFAOYSA-N 0 0 380.443 4.754 50 30 GJEARN Cc1noc2c1[C@@H](c1cccs1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000021349496 570290727 /nfs/dbraw/zinc/29/07/27/570290727.db2.gz JGYIUOVMWBOWAM-RNODOKPDSA-N 0 0 378.453 4.708 50 30 GJEARN CCOc1ccc2nc(/N=C/c3cc(Br)ccc3O)sc2c1 ZINC000003210741 570332859 /nfs/dbraw/zinc/33/28/59/570332859.db2.gz DUYMJZRUJQAQJL-GIJQJNRQSA-N 0 0 377.263 4.914 50 30 GJEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000004870607 570351904 /nfs/dbraw/zinc/35/19/04/570351904.db2.gz KUFRNMIQWRNROJ-JOCHJYFZSA-N 0 0 397.430 4.672 50 30 GJEARN CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004060498 570355995 /nfs/dbraw/zinc/35/59/95/570355995.db2.gz CAGNQQMTBODURG-NRFANRHFSA-N 0 0 397.515 4.641 50 30 GJEARN COc1ccc(/C(C)=N/NC(=S)Nc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000004897805 570359238 /nfs/dbraw/zinc/35/92/38/570359238.db2.gz VCDQWJFOAFNFRJ-UFFVCSGVSA-N 0 0 398.315 4.721 50 30 GJEARN CCCC[C@@H]1S/C(=N/N=C/c2ccccc2)N(Cc2ccc(F)cc2)C1=O ZINC000004903261 570360799 /nfs/dbraw/zinc/36/07/99/570360799.db2.gz GICNSIHFHINLAU-RDSDJNLHSA-N 0 0 383.492 4.850 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1cccc(Cl)c1 ZINC000004918297 570365452 /nfs/dbraw/zinc/36/54/52/570365452.db2.gz AMCZKCFVZWYSMG-PZJWPPBQSA-N 0 0 384.859 4.668 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1ccc(CC)cc1 ZINC000004919227 570366086 /nfs/dbraw/zinc/36/60/86/570366086.db2.gz IOLZPMSLGGJZPA-FYYLOGMGSA-N 0 0 378.468 4.577 50 30 GJEARN CC[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000004935720 570374157 /nfs/dbraw/zinc/37/41/57/570374157.db2.gz TZMLSDXOSJFJPP-QFNPTZOWSA-N 0 0 389.883 4.723 50 30 GJEARN CCCc1cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)sc1C ZINC000023938121 570375475 /nfs/dbraw/zinc/37/54/75/570375475.db2.gz NLPMHYWASUSIMH-OAHLLOKOSA-N 0 0 384.501 4.501 50 30 GJEARN N#Cc1c(NC(=O)c2ccoc2COc2ccccc2)sc2c1CCCC2 ZINC000005033030 570401609 /nfs/dbraw/zinc/40/16/09/570401609.db2.gz FOYRKHHOIGOPMH-UHFFFAOYSA-N 0 0 378.453 4.923 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)sc1SC ZINC000004755780 570403418 /nfs/dbraw/zinc/40/34/18/570403418.db2.gz XJOIGWOBBSROPA-INIZCTEOSA-N 0 0 391.558 4.555 50 30 GJEARN CN(CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)Cc1ccc(F)cc1 ZINC000025606336 570416784 /nfs/dbraw/zinc/41/67/84/570416784.db2.gz ZEKCPTRXZXHHQV-UHFFFAOYSA-N 0 0 391.418 4.947 50 30 GJEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@@H](c1ccccn1)N2 ZINC000005106925 570418169 /nfs/dbraw/zinc/41/81/69/570418169.db2.gz QZHYHFOAWSIQHI-XMMPIXPASA-N 0 0 395.462 4.898 50 30 GJEARN CC[C@H]1CCc2c(sc(/N=C/c3ccc(OC)cc3)c2C(=O)NC2CC2)C1 ZINC000006450037 570424416 /nfs/dbraw/zinc/42/44/16/570424416.db2.gz HSGBFPXPOWWTOZ-WQEJZQBCSA-N 0 0 382.529 4.914 50 30 GJEARN Clc1cccc(C=NN2CCN(Cc3ccccc3Cl)CC2)c1Cl ZINC000238901371 570427810 /nfs/dbraw/zinc/42/78/10/570427810.db2.gz LRXTUODYFGSZOW-UHFFFAOYSA-N 0 0 382.722 4.799 50 30 GJEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005105679 570429832 /nfs/dbraw/zinc/42/98/32/570429832.db2.gz DGAWHOGXZQCJGR-JOCHJYFZSA-N 0 0 391.427 4.512 50 30 GJEARN FC(F)(F)c1ccccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000244605519 570436174 /nfs/dbraw/zinc/43/61/74/570436174.db2.gz FAAQSNGKDPHGSA-UHFFFAOYSA-N 0 0 382.798 4.788 50 30 GJEARN Cc1nn(C)cc1/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 ZINC000252588561 570442752 /nfs/dbraw/zinc/44/27/52/570442752.db2.gz ACQJQYXDUPWECK-IXNRHPEOSA-N 0 0 394.559 4.615 50 30 biogenic GJEARN Cc1nn(C)cc1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253508400 570445089 /nfs/dbraw/zinc/44/50/89/570445089.db2.gz IEHDXOQKCITCEQ-MFJJOORBSA-N 0 0 396.575 4.695 50 30 GJEARN Cc1c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C ZINC000253534509 570445442 /nfs/dbraw/zinc/44/54/42/570445442.db2.gz FEOGWSYHLNRMLI-SMRMWJGFSA-N 0 0 396.575 4.695 50 30 GJEARN O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCCCC1 ZINC000016524150 570446557 /nfs/dbraw/zinc/44/65/57/570446557.db2.gz FTMHXFWXUOVYBB-PLRJNAJWSA-N 0 0 387.405 4.616 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005818319 570458248 /nfs/dbraw/zinc/45/82/48/570458248.db2.gz CYDNAKKHRFUERC-SFHVURJKSA-N 0 0 390.464 4.543 50 30 GJEARN Cc1ccsc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CCC2 ZINC000005907163 570461660 /nfs/dbraw/zinc/46/16/60/570461660.db2.gz DYJMNVZJWANZGP-HXUWFJFHSA-N 0 0 396.487 4.802 50 30 GJEARN COc1ccc2c(c1)C1=NN(/C(C)=C\C(C)=O)[C@H](c3cccc(F)c3)[C@H]1CC2 ZINC000148116790 570462771 /nfs/dbraw/zinc/46/27/71/570462771.db2.gz BKGCBQQOVSYANO-YNSLKSNOSA-N 0 0 378.447 4.651 50 30 GJEARN COC(=O)c1ccccc1-c1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000006380067 570478223 /nfs/dbraw/zinc/47/82/23/570478223.db2.gz CMBAZYDWLJIOIX-CIAFOILYSA-N 0 0 377.425 4.789 50 30 GJEARN Cc1c(Cl)cccc1NN=C(C#N)C(=O)c1ccc(Br)cc1 ZINC000252625659 570478978 /nfs/dbraw/zinc/47/89/78/570478978.db2.gz QOMOJLKUEQWMNZ-UHFFFAOYSA-N 0 0 376.641 4.585 50 30 GJEARN COc1cc(C(=O)C=CNc2cc(Cl)ccc2Cl)cc(OC)c1OC ZINC000004901984 570498691 /nfs/dbraw/zinc/49/86/91/570498691.db2.gz RNFSNTKCUCRPEW-VOTSOKGWSA-N 0 0 382.243 4.828 50 30 GJEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(Cl)cc1Cl)=C2 ZINC000062001337 570555140 /nfs/dbraw/zinc/55/51/40/570555140.db2.gz RCKDHMPYSRKZJZ-UHFFFAOYSA-N 0 0 392.282 4.722 50 30 biogenic GJEARN OC(CC#CCN1CCCC[C@@H]1c1cccnc1)(c1ccccc1)c1ccccc1 ZINC000061991227 570558720 /nfs/dbraw/zinc/55/87/20/570558720.db2.gz OMEHVOYIAJGHCF-AREMUKBSSA-N 0 0 396.534 4.938 50 30 biogenic GJEARN C[C@]1(/N=C/c2ccccc2O)C[C@H](/N=C/c2ccccc2O)c2ccccc2O1 ZINC000005356642 570560364 /nfs/dbraw/zinc/56/03/64/570560364.db2.gz KESRYMUTLYVDLO-CEONUQPCSA-N 0 0 386.451 4.876 50 30 GJEARN C[C@H](Oc1ccc2ccccc2c1Br)C(=O)Nc1cccc(C#N)c1 ZINC000005347003 570561446 /nfs/dbraw/zinc/56/14/46/570561446.db2.gz OTGHGIJKVURAIC-ZDUSSCGKSA-N 0 0 395.256 4.880 50 30 GJEARN CCCCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)cc1 ZINC000005376474 570569285 /nfs/dbraw/zinc/56/92/85/570569285.db2.gz IQUFDPXHGNYXTO-ZHZULCJRSA-N 0 0 396.512 4.938 50 30 GJEARN Cc1ccc(C(=O)C2=CN(c3ccccc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984140 570572530 /nfs/dbraw/zinc/57/25/30/570572530.db2.gz KSDMMBSSNROQEL-UHFFFAOYSA-N 0 0 375.449 4.645 50 30 GJEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cccc(Cl)c1 ZINC000005426223 570590198 /nfs/dbraw/zinc/59/01/98/570590198.db2.gz ZDOCRKFOCUEIHP-UHFFFAOYSA-N 0 0 388.254 4.872 50 30 GJEARN C[C@@H](Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000065031645 570652867 /nfs/dbraw/zinc/65/28/67/570652867.db2.gz ZAVVPIZJQQIEBO-MRXNPFEDSA-N 0 0 394.434 4.574 50 30 GJEARN C=CCn1c(SCc2ccccc2C#N)nc2sc3c(c2c1=O)CCCC3 ZINC000006886734 570681439 /nfs/dbraw/zinc/68/14/39/570681439.db2.gz RDYRKZODAXYLDP-UHFFFAOYSA-N 0 0 393.537 4.687 50 30 GJEARN C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2n1CCC#N ZINC000012627262 570691856 /nfs/dbraw/zinc/69/18/56/570691856.db2.gz KOKGOZMSBUMIRE-GFCCVEGCSA-N 0 0 387.270 4.748 50 30 GJEARN CCc1ccccc1/N=C1/S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1CC ZINC000012630758 570693411 /nfs/dbraw/zinc/69/34/11/570693411.db2.gz HCJHKOAPLLRJKK-MPIQAULUSA-N 0 0 379.529 4.939 50 30 GJEARN Cn1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)cn1 ZINC000006925521 570707384 /nfs/dbraw/zinc/70/73/84/570707384.db2.gz RDEZUNXTBNFESP-AATRIKPKSA-N 0 0 377.227 4.795 50 30 GJEARN N#CCCN(C(=O)CN1CCC[C@H]1c1cccc(Cl)c1)c1ccccc1F ZINC000058014239 570707445 /nfs/dbraw/zinc/70/74/45/570707445.db2.gz INFWRHPPVHXGGL-IBGZPJMESA-N 0 0 385.870 4.563 50 30 GJEARN O=C(N=C1C=C(Cl)C(=NC(=O)c2ccccc2)C(Cl)=C1)c1ccccc1 ZINC000000939790 570731173 /nfs/dbraw/zinc/73/11/73/570731173.db2.gz IYRHBCMPHGNBEW-UHFFFAOYSA-N 0 0 383.234 4.808 50 30 GJEARN CN(/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1 ZINC000006995376 570732427 /nfs/dbraw/zinc/73/24/27/570732427.db2.gz PMBYXYHHYQFLSB-LSDHQDQOSA-N 0 0 384.888 4.612 50 30 GJEARN N#Cc1ccc(C(=O)Nc2ccsc2-c2nc(-c3cccc(F)c3)no2)cc1 ZINC000065219309 570734833 /nfs/dbraw/zinc/73/48/33/570734833.db2.gz BMDMEZKLYOQVPM-UHFFFAOYSA-N 0 0 390.399 4.728 50 30 GJEARN C[C@@H](c1nnc(SCc2ccccc2C#N)n1-c1ccc(Cl)cc1)N(C)C ZINC000007015730 570741607 /nfs/dbraw/zinc/74/16/07/570741607.db2.gz MANXDLGTLNPTDS-AWEZNQCLSA-N 0 0 397.935 4.707 50 30 GJEARN C/N=C(\c1ccc(C)cc1)n1c(=S)nc(-c2ccc(C)cc2)n(C)c1=S ZINC000013685801 570774147 /nfs/dbraw/zinc/77/41/47/570774147.db2.gz RELYFPCUSSMMOR-HEHNFIMWSA-N 0 0 380.542 4.889 50 30 GJEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257357574 570785813 /nfs/dbraw/zinc/78/58/13/570785813.db2.gz OXWLMZDKQLXEFS-OYFXDJKISA-N 0 0 387.520 4.670 50 30 GJEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257358840 570786123 /nfs/dbraw/zinc/78/61/23/570786123.db2.gz WSQHRDKBZHNHHA-XLMBYRJHSA-N 0 0 386.532 4.799 50 30 GJEARN CCOc1cc(C=NNc2ccc(Cl)cc2)cc(Br)c1OC ZINC000005673245 570798729 /nfs/dbraw/zinc/79/87/29/570798729.db2.gz HQCKAPSXJDQNTM-VXLYETTFSA-N 0 0 383.673 4.956 50 30 GJEARN N#CCCN(C(=O)CSc1nc(-c2ccccc2)cs1)c1ccccc1 ZINC000005971955 570810571 /nfs/dbraw/zinc/81/05/71/570810571.db2.gz PDVQVJWOUKKOSL-UHFFFAOYSA-N 0 0 379.510 4.849 50 30 GJEARN CC(C)c1ccccc1-n1c(Sc2ncccc2C#N)nnc1-c1cccnc1 ZINC000012522651 570829001 /nfs/dbraw/zinc/82/90/01/570829001.db2.gz BLRGAHAPLMFUBI-UHFFFAOYSA-N 0 0 398.495 4.871 50 30 GJEARN C[C@H](Nc1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000012532343 570834142 /nfs/dbraw/zinc/83/41/42/570834142.db2.gz OVCASVWFASEHSC-HNNXBMFYSA-N 0 0 382.895 4.641 50 30 GJEARN COCCOc1ccc(C(=O)/C=C/c2ccc(OCc3cscn3)cc2)cc1 ZINC000044027661 570856691 /nfs/dbraw/zinc/85/66/91/570856691.db2.gz AWTUVCLMEYHERR-NYYWCZLTSA-N 0 0 395.480 4.643 50 30 GJEARN Fc1ccc(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)cc1Cl ZINC000004575963 570896797 /nfs/dbraw/zinc/89/67/97/570896797.db2.gz OWMDJVVXCABKOB-FSJBWODESA-N 0 0 387.867 4.737 50 30 GJEARN C/C(=N/Nc1ccc(F)cc1F)c1cc2cc(Br)ccc2oc1=O ZINC000004587201 570921876 /nfs/dbraw/zinc/92/18/76/570921876.db2.gz CHYKFQCLDRQRBK-NKVSQWTQSA-N 0 0 393.187 4.670 50 30 GJEARN c1ccc2c(c1)CC1(CCCC1)NC2=NNC1=NC2(CCCC2)Cc2ccccc21 ZINC000016310310 570921980 /nfs/dbraw/zinc/92/19/80/570921980.db2.gz AXXDINWMUQVWIU-UHFFFAOYSA-N 0 0 398.554 4.712 50 30 GJEARN CCN(CC)c1ccc2cc3c4nc5ccccc5n4c(=N)c(C#N)c3oc2c1 ZINC000004074882 570929153 /nfs/dbraw/zinc/92/91/53/570929153.db2.gz FXFIDVQMNRVEGQ-UHFFFAOYSA-N 0 0 381.439 4.584 50 30 GJEARN CCOc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc(OC)cc1 ZINC000004740365 570954317 /nfs/dbraw/zinc/95/43/17/570954317.db2.gz MMHYHLFTYFWZSY-VSSLKNPCSA-N 0 0 378.472 4.847 50 30 GJEARN Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]2(C)C1=O ZINC000110985300 570958608 /nfs/dbraw/zinc/95/86/08/570958608.db2.gz BCCCZZPVWYISIP-XRYZUTTDSA-N 0 0 376.500 4.553 50 30 GJEARN C=CCc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(OC)c1O ZINC000051287872 570965647 /nfs/dbraw/zinc/96/56/47/570965647.db2.gz SVBTXPJDODTHLE-SFQUDFHCSA-N 0 0 383.494 4.535 50 30 GJEARN CSc1ccc(Cl)c(C(=O)ON=C2CCCc3c(C)c(O)ccc32)c1 ZINC000252590854 571000931 /nfs/dbraw/zinc/00/09/31/571000931.db2.gz AWAQYWVDDGKXFY-UHFFFAOYSA-N 0 0 375.877 4.973 50 30 GJEARN Cc1cc(C)cc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2ccncc2)c1 ZINC000045939859 571001369 /nfs/dbraw/zinc/00/13/69/571001369.db2.gz MFRBEVVGGQHZGV-UHFFFAOYSA-N 0 0 386.499 4.713 50 30 GJEARN CC(C)c1cccc(NC(=NCc2ccncc2)NC(=O)c2cccc(F)c2)c1 ZINC000045940545 571001780 /nfs/dbraw/zinc/00/17/80/571001780.db2.gz KQGILOQSGXQIBE-UHFFFAOYSA-N 0 0 390.462 4.551 50 30 GJEARN CC(C)c1cccc(NC(=NC(=O)c2ccccc2F)NCc2ccncc2)c1 ZINC000045940534 571001854 /nfs/dbraw/zinc/00/18/54/571001854.db2.gz KBPMIIBFFIXJEJ-UHFFFAOYSA-N 0 0 390.462 4.742 50 30 GJEARN CN(C)c1ccc(-c2nc3ccccn3c2N=Cc2ccc3c(c2)OCO3)cc1 ZINC000252600753 571004569 /nfs/dbraw/zinc/00/45/69/571004569.db2.gz DUGSOMURIMSNBL-UHFFFAOYSA-N 0 0 384.439 4.547 50 30 GJEARN CCCCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1 ZINC000252601967 571005730 /nfs/dbraw/zinc/00/57/30/571005730.db2.gz FEVZSGQVVJCKTO-UHFFFAOYSA-N 0 0 385.424 4.575 50 30 GJEARN COc1ccc2nc(Cl)c(CN=Nc3nc4ccccc4nc3Cl)cc2c1 ZINC000252605839 571007092 /nfs/dbraw/zinc/00/70/92/571007092.db2.gz GNHFMSDYUMUSFT-UHFFFAOYSA-N 0 0 398.253 4.939 50 30 GJEARN CC(=NN1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(C)cc1)c1ccccc1 ZINC000252624816 571038567 /nfs/dbraw/zinc/03/85/67/571038567.db2.gz PVTQCPABXCSJTP-RUZDIDTESA-N 0 0 383.495 4.762 50 30 GJEARN COc1ccccc1N1CCN(/N=C(\C)c2ccc(-c3ccccc3)cc2)CC1 ZINC000012362244 230878040 /nfs/dbraw/zinc/87/80/40/230878040.db2.gz JZGINZVEBSEWOZ-LHLOQNFPSA-N 0 0 385.511 4.908 50 30 GJEARN CCn1c2ccccc2c2cc(C=NN3C(=S)N=NC3c3cccnc3)ccc21 ZINC000001252524 212231983 /nfs/dbraw/zinc/23/19/83/212231983.db2.gz DWTZNVYRPZWOBC-ZMOGYAJESA-N 0 0 398.495 4.639 50 30 GJEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1 ZINC000001176381 212225912 /nfs/dbraw/zinc/22/59/12/212225912.db2.gz XSVFQVNDAMTAEL-OAQYLSRUSA-N 0 0 394.421 4.571 50 30 GJEARN COC(=O)c1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1 ZINC000000870009 212191561 /nfs/dbraw/zinc/19/15/61/212191561.db2.gz HPYIJWXDULEUBS-HSZRJFAPSA-N 0 0 384.435 4.695 50 30 GJEARN COC(=O)c1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1 ZINC000000870008 212191740 /nfs/dbraw/zinc/19/17/40/212191740.db2.gz HPYIJWXDULEUBS-QHCPKHFHSA-N 0 0 384.435 4.695 50 30 GJEARN Cc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CCC3)o1 ZINC000000781677 212180831 /nfs/dbraw/zinc/18/08/31/212180831.db2.gz VCMAIUUZPHYLHO-JOCHJYFZSA-N 0 0 383.488 4.822 50 30 GJEARN N#Cc1c(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCCCC2 ZINC000002741315 212146768 /nfs/dbraw/zinc/14/67/68/212146768.db2.gz SDFLIXUCTBSTSR-UHFFFAOYSA-N 0 0 375.837 4.703 50 30 GJEARN C=C(C)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000008991254 212147832 /nfs/dbraw/zinc/14/78/32/212147832.db2.gz ONWBUOWKPQAEBQ-GXHLCREISA-N 0 0 384.815 4.778 50 30 GJEARN C=CCn1c(-c2ccccc2)c(NC(=O)CC)s/c1=N\c1ccccc1OC ZINC000027015962 212107149 /nfs/dbraw/zinc/10/71/49/212107149.db2.gz ZJGUBXNRGKELCZ-FCQUAONHSA-N 0 0 393.512 4.992 50 30 GJEARN C=CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCCC)[C@@H]1c1cccc(Cl)c1 ZINC000034927692 212110616 /nfs/dbraw/zinc/11/06/16/212110616.db2.gz QXNDPGSEVHPYON-NHCUHLMSSA-N 0 0 396.918 4.723 50 30 GJEARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C#Cc1ccccc1 ZINC000002281545 212101428 /nfs/dbraw/zinc/10/14/28/212101428.db2.gz SHFFSVCQZJQXRN-UHFFFAOYSA-N 0 0 375.449 4.582 50 30 GJEARN C=CCn1c(SCc2cc3c(c(Cl)c2)OCO3)nnc1-c1ccoc1C ZINC000012774285 212098719 /nfs/dbraw/zinc/09/87/19/212098719.db2.gz BPEQZTVDCDPXDB-UHFFFAOYSA-N 0 0 389.864 4.707 50 30 GJEARN C=CCn1c(=O)cc(C(F)(F)F)nc1SCc1cccc(C(F)(F)F)c1 ZINC000001403050 212101170 /nfs/dbraw/zinc/10/11/70/212101170.db2.gz CBBCOVRKFRTUNH-UHFFFAOYSA-N 0 0 394.340 4.759 50 30 GJEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)SC1=S ZINC000001179965 212101045 /nfs/dbraw/zinc/10/10/45/212101045.db2.gz VURCPPXFDUPTAB-CPNJWEJPSA-N 0 0 381.522 4.961 50 30 GJEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 ZINC000004684716 212080098 /nfs/dbraw/zinc/08/00/98/212080098.db2.gz CBWVOGVHAHVXKT-IBGZPJMESA-N 0 0 379.847 4.708 50 30 GJEARN C=CCOc1ccc(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)cc1OCC ZINC000004628348 212079536 /nfs/dbraw/zinc/07/95/36/212079536.db2.gz AAEWGHDWXQIQAS-XSFVSMFZSA-N 0 0 376.456 4.765 50 30 GJEARN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)SC1=S ZINC000001205030 206248440 /nfs/dbraw/zinc/24/84/40/206248440.db2.gz INOGZLLCAAGPMX-YBEGLDIGSA-N 0 0 386.454 4.550 50 30 GJEARN C=CCSc1nc2nc(N3CCc4ccccc43)ncc2c(SCC=C)n1 ZINC000002181003 206248973 /nfs/dbraw/zinc/24/89/73/206248973.db2.gz ASKRDANHMVNIQS-UHFFFAOYSA-N 0 0 393.541 4.670 50 30 GJEARN C=CCN1C(=O)/C(=C/c2c(Cl)cc(Cl)c([O-])c2Cl)SC1=S ZINC000001176041 206248979 /nfs/dbraw/zinc/24/89/79/206248979.db2.gz UJJTYOLGOBIOHM-WTKPLQERSA-N 0 0 380.705 4.740 50 30 GJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccco1 ZINC000005156722 206292939 /nfs/dbraw/zinc/29/29/39/206292939.db2.gz NITURFUHXLJPLU-ZDLGFXPLSA-N 0 0 384.746 4.908 50 30 GJEARN N#Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1 ZINC000000691638 206316502 /nfs/dbraw/zinc/31/65/02/206316502.db2.gz LDQKZDDHMFOVRV-UHFFFAOYSA-N 0 0 376.485 4.661 50 30 GJEARN CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C#N)c1C 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/nfs/dbraw/zinc/37/65/89/570376589.db2.gz NNXKGGWWJYERMP-HGSJELCMSA-N 0 0 390.483 4.520 50 30 GJEARN N#Cc1ccc(F)c(CN2CCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)c1 ZINC000026604871 570382329 /nfs/dbraw/zinc/38/23/29/570382329.db2.gz OUASJKHQNRIAFJ-GOSISDBHSA-N 0 0 392.261 4.607 50 30 GJEARN Cc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)s1 ZINC000004663803 570390879 /nfs/dbraw/zinc/39/08/79/570390879.db2.gz XVBWIKKCCJZGJB-HXUWFJFHSA-N 0 0 387.545 4.860 50 30 GJEARN CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000005013323 570396071 /nfs/dbraw/zinc/39/60/71/570396071.db2.gz NIZLSOQLPISIMB-LLVKDONJSA-N 0 0 377.579 4.630 50 30 GJEARN Cc1nc2c3cc(Br)ccc3[nH]c2c(=O)n1/N=C/[C@@H]1CC=C(C)CC1 ZINC000005024360 570399319 /nfs/dbraw/zinc/39/93/19/570399319.db2.gz UOLCHKZHHPRYFJ-WVISFHDSSA-N 0 0 399.292 4.529 50 30 GJEARN Cn1nc(-c2ccccc2F)c2cc(C(=O)Nc3cccc(C#N)c3)sc21 ZINC000005022646 570400154 /nfs/dbraw/zinc/40/01/54/570400154.db2.gz MUEVPVPSZBBCMI-UHFFFAOYSA-N 0 0 376.416 4.565 50 30 GJEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C)sc1SC ZINC000004755781 570403295 /nfs/dbraw/zinc/40/32/95/570403295.db2.gz XJOIGWOBBSROPA-MRXNPFEDSA-N 0 0 391.558 4.555 50 30 GJEARN CCCNC(=O)c1ccsc1/N=C/c1cc(Br)ccc1OCC ZINC000006399692 570404942 /nfs/dbraw/zinc/40/49/42/570404942.db2.gz LSMFGZDMYCARKJ-RGVLZGJSSA-N 0 0 395.322 4.800 50 30 GJEARN C[C@H](CCc1ccccc1)NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000006409267 570406435 /nfs/dbraw/zinc/40/64/35/570406435.db2.gz VGASQDJJEOPCME-LJQANCHMSA-N 0 0 384.479 4.742 50 30 GJEARN N#Cc1cccc(CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)c1 ZINC000005065621 570409285 /nfs/dbraw/zinc/40/92/85/570409285.db2.gz JGAKAOVSHBKIKJ-UHFFFAOYSA-N 0 0 398.491 4.863 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccccc1OCc1ccccc1 ZINC000004912504 570417497 /nfs/dbraw/zinc/41/74/97/570417497.db2.gz IHAUYRDVEBMPGN-GOSISDBHSA-N 0 0 375.468 4.512 50 30 GJEARN Cc1ccc2nc(-c3ccc(/N=C/c4c(CO)cnc(C)c4O)cc3)sc2c1 ZINC000005110459 570419321 /nfs/dbraw/zinc/41/93/21/570419321.db2.gz HXOKQIAUSVUPMZ-BHGWPJFGSA-N 0 0 389.480 4.924 50 30 GJEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCc2sccc2C1 ZINC000026708604 570425752 /nfs/dbraw/zinc/42/57/52/570425752.db2.gz RTUCREDTZPQZSP-UHFFFAOYSA-N 0 0 376.506 4.969 50 30 GJEARN CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(C)=O)cc1 ZINC000005103180 570429612 /nfs/dbraw/zinc/42/96/12/570429612.db2.gz LPSZKJAWZSWYRM-QFIPXVFZSA-N 0 0 378.497 4.935 50 30 GJEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000005490862 570442161 /nfs/dbraw/zinc/44/21/61/570442161.db2.gz CUBQBPDWKHHEHZ-NRFANRHFSA-N 0 0 387.410 4.917 50 30 GJEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)C[C@H](C)[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1 ZINC000252430865 570442397 /nfs/dbraw/zinc/44/23/97/570442397.db2.gz PERLHPJYXISCGQ-HMEAXAISSA-N 0 0 388.548 4.543 50 30 GJEARN Cc1ccc(/N=C2\C(=O)Nc3c2cc(Br)cc3Br)cc1 ZINC000005531941 570444693 /nfs/dbraw/zinc/44/46/93/570444693.db2.gz BUECXYCOVLMIIA-UHFFFAOYSA-N 0 0 394.066 4.593 50 30 GJEARN Cc1c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C ZINC000253524380 570445117 /nfs/dbraw/zinc/44/51/17/570445117.db2.gz WKIGFFFJAUQISK-GGTZPERGSA-N 0 0 394.559 4.615 50 30 biogenic GJEARN Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253534556 570445327 /nfs/dbraw/zinc/44/53/27/570445327.db2.gz WEMMMOPGBRUKBZ-XAAVBKAUSA-N 0 0 392.543 4.823 50 30 GJEARN CN1c2ccccc2C(=N/N=C2\CCCc3c4cc(C(C)(C)C)ccc4[nH]c32)C1=O ZINC000261490478 570448003 /nfs/dbraw/zinc/44/80/03/570448003.db2.gz XIJYCRLQCSIOTQ-HSRQHDDOSA-N 0 0 398.510 4.972 50 30 GJEARN Oc1ccc(/C=N/N=c2\scc(-c3ccccc3)n2Cc2ccccc2)cc1 ZINC000006495969 570456424 /nfs/dbraw/zinc/45/64/24/570456424.db2.gz ZHFFBJIOQJHGCB-UXOTVQNASA-N 0 0 385.492 4.905 50 30 GJEARN O=C(O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1 ZINC000005816338 570458209 /nfs/dbraw/zinc/45/82/09/570458209.db2.gz MDQCKTQMMULLAQ-XZOUCZQKSA-N 0 0 389.408 4.640 50 30 GJEARN Cc1ccc(NC(=S)NN=Cc2cccc(OCc3ccccc3)c2)cc1 ZINC000252461204 570474083 /nfs/dbraw/zinc/47/40/83/570474083.db2.gz LGBPTTDODLPOGR-UHFFFAOYSA-N 0 0 375.497 4.895 50 30 GJEARN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cccn3-c3ccccc3)S2)cc1 ZINC000006319167 570476874 /nfs/dbraw/zinc/47/68/74/570476874.db2.gz MZMROXMAYSIAON-HMMYKYKNSA-N 0 0 389.480 4.768 50 30 GJEARN N#Cc1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)cc1 ZINC000006602556 570491814 /nfs/dbraw/zinc/49/18/14/570491814.db2.gz SRMWJQLAEVZWDR-UHFFFAOYSA-N 0 0 396.410 4.718 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@H]2c1ccc2c(c1)OCO2 ZINC000003102155 570503742 /nfs/dbraw/zinc/50/37/42/570503742.db2.gz IXXJMHOKVFVBBL-KRWDZBQOSA-N 0 0 389.451 4.579 50 30 GJEARN C=CCNC(=O)c1c(NC(=O)c2oc3ccccc3c2C)sc2c1CCCC2 ZINC000003003835 570537398 /nfs/dbraw/zinc/53/73/98/570537398.db2.gz YWAZTHWGGXVYPH-UHFFFAOYSA-N 0 0 394.496 4.850 50 30 GJEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)cc1 ZINC000006728418 570554837 /nfs/dbraw/zinc/55/48/37/570554837.db2.gz YZMORRXTCXFMAD-IBGZPJMESA-N 0 0 399.874 4.583 50 30 GJEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)CCC2 ZINC000006727988 570554915 /nfs/dbraw/zinc/55/49/15/570554915.db2.gz LJAMGCWWESRNSJ-KRWDZBQOSA-N 0 0 391.558 4.563 50 30 GJEARN O=C(/C(=C/c1c[nH]c2ccccc12)n1cncn1)c1ccc(Cl)cc1Cl ZINC000005379528 570565795 /nfs/dbraw/zinc/56/57/95/570565795.db2.gz DLLBTMVONPKPKE-WSVATBPTSA-N 0 0 383.238 4.947 50 30 GJEARN Cc1cc(C)c2c(n1)sc1c2ncnc1Sc1nc(C)cc(C)c1C#N ZINC000004334936 570574542 /nfs/dbraw/zinc/57/45/42/570574542.db2.gz YYAKFQXEFXOIBJ-UHFFFAOYSA-N 0 0 377.498 4.891 50 30 GJEARN CCN(C(=O)CSc1nc(-c2cccs2)ccc1C#N)c1ccccc1 ZINC000033011046 570623194 /nfs/dbraw/zinc/62/31/94/570623194.db2.gz CJOKYNAHGKPJKM-UHFFFAOYSA-N 0 0 379.510 4.827 50 30 GJEARN O=[N+]([O-])c1ccc(-c2csc(N=NC3c4ccccc4-c4ccccc43)n2)cc1 ZINC000004737610 570632124 /nfs/dbraw/zinc/63/21/24/570632124.db2.gz XLGRHKSVROVMFG-UHFFFAOYSA-N 0 0 398.447 4.985 50 30 GJEARN N#Cc1ccc([C@@H]2CC(=O)Nc3c2ncn3-c2ccc(Br)cc2)cc1 ZINC000036353949 570635245 /nfs/dbraw/zinc/63/52/45/570635245.db2.gz DWLAOCFKKVTLLK-INIZCTEOSA-N 0 0 393.244 4.630 50 30 GJEARN N#Cc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2ccc(Br)cc2)cc1 ZINC000036353951 570635278 /nfs/dbraw/zinc/63/52/78/570635278.db2.gz DWLAOCFKKVTLLK-MRXNPFEDSA-N 0 0 393.244 4.630 50 30 GJEARN CCOc1ccc(C=CC(=O)C2=CN(CC)C(=O)N[C@@H]2c2ccc(C)cc2)cc1 ZINC000012408707 570655219 /nfs/dbraw/zinc/65/52/19/570655219.db2.gz XDWOTNNWLFHHOY-WIJYMUHASA-N 0 0 390.483 4.646 50 30 GJEARN C[C@@H]1CC/C(=C\c2cccc3c2OCO3)C(=O)/C1=C/c1cccc2c1OCO2 ZINC000012413113 570656394 /nfs/dbraw/zinc/65/63/94/570656394.db2.gz FSZSKZPBBDNRLI-JIXCODDNSA-N 0 0 376.408 4.610 50 30 GJEARN Cc1nc(SCC(=O)Nc2c(Cl)cccc2Cl)c(C#N)c(C)c1C ZINC000005172655 570659918 /nfs/dbraw/zinc/65/99/18/570659918.db2.gz PGBPDZLGUDJCIO-UHFFFAOYSA-N 0 0 380.300 4.916 50 30 GJEARN CCCC(=O)N[C@H](Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl ZINC000004348818 570676251 /nfs/dbraw/zinc/67/62/51/570676251.db2.gz HZAJOMXXPJDWCV-CQSZACIVSA-N 0 0 394.755 4.523 50 30 GJEARN Cc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000007778203 570678412 /nfs/dbraw/zinc/67/84/12/570678412.db2.gz LDBIXBPQQAQNLE-JXMROGBWSA-N 0 0 395.415 4.698 50 30 GJEARN COc1ccc([C@@H]2CCCCCN2[C@@H](C)C(=O)Nc2sccc2C#N)cc1 ZINC000025053990 570706829 /nfs/dbraw/zinc/70/68/29/570706829.db2.gz BEVUJTQTVZTCHY-KXBFYZLASA-N 0 0 383.517 4.573 50 30 GJEARN Cc1ccc(C(=O)c2ccccc2C(=O)N(C)Cc2cccc(C#N)c2)cc1C ZINC000025104563 570724240 /nfs/dbraw/zinc/72/42/40/570724240.db2.gz RTZQPNJUCABMIM-UHFFFAOYSA-N 0 0 382.463 4.678 50 30 GJEARN COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)c3cccs3)cc21 ZINC000003127046 570738134 /nfs/dbraw/zinc/73/81/34/570738134.db2.gz CQCPXZGFXHOHAJ-UHFFFAOYSA-N 0 0 391.370 4.532 50 30 GJEARN CCCCc1[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1C ZINC000004632123 570742292 /nfs/dbraw/zinc/74/22/92/570742292.db2.gz KVOSNUYFHXVFPS-UHFFFAOYSA-N 0 0 388.562 4.604 50 30 GJEARN N#Cc1ccc(-c2oc3cc4c(cc3c2-c2cc3c(cc2O)OCO3)OCO4)cc1 ZINC000524731319 570765953 /nfs/dbraw/zinc/76/59/53/570765953.db2.gz SKRKABYUKCUGTF-UHFFFAOYSA-N 0 0 399.358 4.801 50 30 biogenic GJEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=C(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257358839 570786126 /nfs/dbraw/zinc/78/61/26/570786126.db2.gz WSQHRDKBZHNHHA-KJWLCHNRSA-N 0 0 386.532 4.799 50 30 GJEARN CC1([C@@H]2[C@H](C#N)C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]32C)OCCO1 ZINC000257358848 570786211 /nfs/dbraw/zinc/78/62/11/570786211.db2.gz WTTAQYVBLOAYJF-USSDMTCNSA-N 0 0 383.532 4.647 50 30 GJEARN C(=N/N=c1\scc(-c2ccccc2)n1-c1ccccc1)\c1ccc2c(c1)OCO2 ZINC000004475608 570794218 /nfs/dbraw/zinc/79/42/18/570794218.db2.gz OVXWHHCZPOKJFE-ROBZNLLGSA-N 0 0 399.475 4.869 50 30 GJEARN N#CCCn1c2ccccc2nc1Sc1ncnc2sc3c(c21)CCCC3 ZINC000005902343 570802586 /nfs/dbraw/zinc/80/25/86/570802586.db2.gz AEUAMAJRHGFPGE-UHFFFAOYSA-N 0 0 391.525 4.985 50 30 GJEARN Cc1ccccc1N1C(=S)N=C(Nc2ccccc2)[C@@]12CCOC(C)(C)C2 ZINC000005901403 570802630 /nfs/dbraw/zinc/80/26/30/570802630.db2.gz ZLSPCFGSFYVJMX-QFIPXVFZSA-N 0 0 379.529 4.748 50 30 GJEARN C[C@@H]1CCc2sc(NC(=O)c3ccccc3Br)c(C#N)c2C1 ZINC000005919965 570804097 /nfs/dbraw/zinc/80/40/97/570804097.db2.gz AHSDLXHUMNGHMF-SNVBAGLBSA-N 0 0 375.291 4.759 50 30 GJEARN CCOC(=O)c1cc(C#N)c(SCc2csc(-c3ccccc3)n2)nc1C ZINC000007149405 570807149 /nfs/dbraw/zinc/80/71/49/570807149.db2.gz WIFLBOVXLRHEPV-UHFFFAOYSA-N 0 0 395.509 4.854 50 30 GJEARN CCN1CCCc2cc(/C=N\NC(=S)Nc3ccc(C(C)C)cc3)ccc21 ZINC000033096895 570809643 /nfs/dbraw/zinc/80/96/43/570809643.db2.gz JBQJARPIQXIFOI-HAHDFKILSA-N 0 0 380.561 4.903 50 30 GJEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(Cl)cc2)C1=O ZINC000002933599 570815036 /nfs/dbraw/zinc/81/50/36/570815036.db2.gz VRFDRRWUPFXHJD-FOWTUZBSSA-N 0 0 385.872 4.884 50 30 GJEARN COc1ccc(C(=O)C=CNc2ccc(Br)cc2Cl)cc1OC ZINC000101375326 570821335 /nfs/dbraw/zinc/82/13/35/570821335.db2.gz WXMXMAXLSGPXST-FPLPWBNLSA-N 0 0 396.668 4.928 50 30 GJEARN COc1cc(/C=C2/S/C(=N\c3cc(Cl)cc(Cl)c3)NC2=O)ccc1O ZINC000001849479 570821481 /nfs/dbraw/zinc/82/14/81/570821481.db2.gz QWCBFVSYBFMXDH-PJQLUOCWSA-N 0 0 395.267 4.599 50 30 GJEARN CCCCCCC[C@@H](O)CCC(=O)O[C@H](C)C(=O)Nc1c(C)cccc1C ZINC000101456517 570824156 /nfs/dbraw/zinc/82/41/56/570824156.db2.gz MQUGSQVEZVTACL-RTBURBONSA-N 0 0 377.525 4.675 50 30 GJEARN Cc1[nH]c(=S)c(C#N)c2c1[C@]1(C)CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@@H]1C2 ZINC000239302877 570826183 /nfs/dbraw/zinc/82/61/83/570826183.db2.gz FTBSKEZGWHIGHJ-YITPRJIBSA-N 0 0 394.584 5.262 50 30 GJEARN CC1(C)CC(=O)C(C(C#Cc2ccccc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000102473382 570848769 /nfs/dbraw/zinc/84/87/69/570848769.db2.gz IGTTWKKYQJDBTO-JTSKRJEESA-N 0 0 392.495 4.913 50 30 GJEARN CC1(C)CC(=O)C(C(C#Cc2ccccc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000102473386 570848837 /nfs/dbraw/zinc/84/88/37/570848837.db2.gz IGTTWKKYQJDBTO-VGSWGCGISA-N 0 0 392.495 4.913 50 30 GJEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](CC(C)C)CC(=O)O3)C1=O ZINC000263586155 570918065 /nfs/dbraw/zinc/91/80/65/570918065.db2.gz QSAHKSFATIFXCT-MXDDHBLUSA-N 0 0 378.424 4.750 50 30 biogenic GJEARN CC(=O)c1ccc(N(C=C2Sc3ccccc3C2=O)C(=O)c2ccco2)cc1 ZINC000105471023 570925984 /nfs/dbraw/zinc/92/59/84/570925984.db2.gz CAPSDDCHNIBAHZ-DEDYPNTBSA-N 0 0 389.432 4.959 50 30 GJEARN O=C1C=C(/C=C/c2ccccc2)C[C@H](c2ccccc2)[C@H]1n1cnc([N+](=O)[O-])c1 ZINC000004074172 570930324 /nfs/dbraw/zinc/93/03/24/570930324.db2.gz MRANAJHZPSIXRX-WAUSYEEPSA-N 0 0 385.423 4.729 50 30 GJEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1 ZINC000019229308 570965081 /nfs/dbraw/zinc/96/50/81/570965081.db2.gz VXTIMMAQPHHBAG-UHFFFAOYSA-N 0 0 394.471 4.568 50 30 GJEARN CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC[C@H]1[C@H](C#N)c1ccccc1 ZINC000106920781 570968552 /nfs/dbraw/zinc/96/85/52/570968552.db2.gz BLILEXZWJJKGLN-RTWAWAEBSA-N 0 0 379.460 4.654 50 30 GJEARN Cc1c(N=Cc2ccccc2OCc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000252590389 570998003 /nfs/dbraw/zinc/99/80/03/570998003.db2.gz ASJCCQOZTIPXSQ-UHFFFAOYSA-N 0 0 397.478 4.814 50 30 GJEARN C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2nc(CC)cs2)cn1 ZINC000065428938 571000799 /nfs/dbraw/zinc/00/07/99/571000799.db2.gz GUUFOLMWZGOUDO-UHFFFAOYSA-N 0 0 375.501 4.667 50 30 GJEARN CCOc1ccccc1/C=C1/SC(=Nc2ccc(OC)cc2)N(CC)C1=O ZINC000252591084 571001045 /nfs/dbraw/zinc/00/10/45/571001045.db2.gz AXMFODIYAQUJTA-QTQSSRPMSA-N 0 0 382.485 4.718 50 30 GJEARN CCc1ccc(NC(=NCc2ccncc2)NC(=O)c2ccccc2Cl)cc1 ZINC000045940585 571001833 /nfs/dbraw/zinc/00/18/33/571001833.db2.gz ZBURUHMNHAVFHP-UHFFFAOYSA-N 0 0 392.890 4.505 50 30 GJEARN CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=Nc1ccccc1 ZINC000252598909 571004658 /nfs/dbraw/zinc/00/46/58/571004658.db2.gz DEJXYMRMJRHVIF-WBBMIZNZSA-N 0 0 397.525 4.689 50 30 GJEARN C=CCOc1ccc(/C=C2/SC(=Nc3ccccc3)N(C)C2=O)cc1OCC ZINC000252602259 571006165 /nfs/dbraw/zinc/00/61/65/571006165.db2.gz FGWOSQUHTJPIAZ-COSNONQRSA-N 0 0 394.496 4.884 50 30 GJEARN CSc1nc(C2CC2)cc(C(=O)N[C@H]2CCc3c2cccc3Cl)c1C#N ZINC000065878194 571016315 /nfs/dbraw/zinc/01/63/15/571016315.db2.gz XUHMUXSXGYYPCU-KRWDZBQOSA-N 0 0 383.904 4.623 50 30 GJEARN CC(=O)Oc1ccc(/C=C2\SC(=Nc3ccccc3)N(C(C)C)C2=O)cc1 ZINC000252618446 571021745 /nfs/dbraw/zinc/02/17/45/571021745.db2.gz LGWXUYRPFKAFCX-SBRLEDFTSA-N 0 0 380.469 4.624 50 30 GJEARN CC(=NN1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(C)cc1)c1ccccc1 ZINC000252624817 571038553 /nfs/dbraw/zinc/03/85/53/571038553.db2.gz PVTQCPABXCSJTP-VWLOTQADSA-N 0 0 383.495 4.762 50 30 GJEARN Cc1ccc(N2C(=S)N(N=Cc3ccccc3)C(=O)[C@@H]2c2ccccc2)cc1 ZINC000035681864 230922850 /nfs/dbraw/zinc/92/28/50/230922850.db2.gz QUTWQCYPGPJMAZ-DOZBRYHWSA-N 0 0 385.492 4.704 50 30 GJEARN Brc1ccc(C=NNC(=Nc2ccccc2)c2ccccn2)cc1 ZINC000001958555 212259863 /nfs/dbraw/zinc/25/98/63/212259863.db2.gz COXFJDJAZXTVTG-HYARGMPZSA-N 0 0 379.261 4.737 50 30 GJEARN COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2cccc(C)c2)cc1 ZINC000001389887 212241437 /nfs/dbraw/zinc/24/14/37/212241437.db2.gz 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/nfs/dbraw/zinc/19/17/50/221191750.db2.gz BLADFNNLGKSKDD-UHFFFAOYSA-N 0 0 375.384 4.899 50 30 GJEARN CC(C)c1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccs3)C2)cc1 ZINC000018222375 221391325 /nfs/dbraw/zinc/39/13/25/221391325.db2.gz CUZCIZKXDZNJEI-IERDGZPVSA-N 0 0 390.512 4.879 50 30 GJEARN N#Cc1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c1 ZINC000064757941 136157554 /nfs/dbraw/zinc/15/75/54/136157554.db2.gz QDDMKEODAFWIDA-UHFFFAOYSA-N 0 0 398.470 4.650 50 30 GJEARN Cc1cccc(-c2ccc(NC(=O)C3CCN(c4cc(C#N)ccn4)CC3)cc2)c1 ZINC000095509318 136180280 /nfs/dbraw/zinc/18/02/80/136180280.db2.gz XJYXHNNLLAOAJH-UHFFFAOYSA-N 0 0 396.494 4.784 50 30 GJEARN N#Cc1c(CSc2nnc(COc3ccc(Cl)cc3)o2)cn2ccccc12 ZINC000058344837 222050211 /nfs/dbraw/zinc/05/02/11/222050211.db2.gz XCIGKERQMLYIDS-UHFFFAOYSA-N 0 0 396.859 4.719 50 30 GJEARN Cc1cccc(C(C)C)c1NS(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000095977808 222367277 /nfs/dbraw/zinc/36/72/77/222367277.db2.gz HAQHWKNOPJSJTE-UHFFFAOYSA-N 0 0 393.306 4.553 50 30 GJEARN C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccc(Cl)cc1Cl ZINC000025329334 518459668 /nfs/dbraw/zinc/45/96/68/518459668.db2.gz JNJIZEMOEBEWJC-XQNSMLJCSA-N 0 0 376.331 4.844 50 30 GJEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)Nc1ccc(Cl)cc1 ZINC000006743897 518797634 /nfs/dbraw/zinc/79/76/34/518797634.db2.gz DUOZKYCUSPQOCW-UHFFFAOYSA-N 0 0 382.851 4.919 50 30 GJEARN C=CCN(Cc1nccn1Cc1cccc(Cl)c1)C(=O)c1cccc(F)c1 ZINC000006689059 518800697 /nfs/dbraw/zinc/80/06/97/518800697.db2.gz OPNIAXSGYRSUPJ-UHFFFAOYSA-N 0 0 383.854 4.552 50 30 GJEARN C=CCN1C(=O)/C(=C/c2cccc(OCc3cccc(C)c3)c2)SC1=S ZINC000013892837 518827897 /nfs/dbraw/zinc/82/78/97/518827897.db2.gz IGJZOCDRTINRDO-UYRXBGFRSA-N 0 0 381.522 4.961 50 30 GJEARN C=CCN1C(=O)COc2ccc(NC(=O)c3oc4ccc(Cl)cc4c3C)cc21 ZINC000032593380 518835328 /nfs/dbraw/zinc/83/53/28/518835328.db2.gz UPYRBTFQSKZCTN-UHFFFAOYSA-N 0 0 396.830 4.558 50 30 GJEARN C=CCNC(=O)C1(c2ccc(NC(=O)c3cccc(F)c3)cc2)CCCCC1 ZINC000040454883 518883454 /nfs/dbraw/zinc/88/34/54/518883454.db2.gz JQJBZUNSYSMTHH-UHFFFAOYSA-N 0 0 380.463 4.582 50 30 GJEARN C=CCNC(=O)C1(c2ccc(NC(=O)c3ccc(F)cc3)cc2)CCCCC1 ZINC000013350393 518884052 /nfs/dbraw/zinc/88/40/52/518884052.db2.gz JTQGVQLHMMHXJG-UHFFFAOYSA-N 0 0 380.463 4.582 50 30 GJEARN C=CCNC(=O)c1csc(-c2ccc(OCc3c(F)cccc3F)cc2)n1 ZINC000034711898 518947576 /nfs/dbraw/zinc/94/75/76/518947576.db2.gz UYFWHPKGTCFSLY-UHFFFAOYSA-N 0 0 386.423 4.583 50 30 GJEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCC)[C@H]2c2ccccc2)cc1 ZINC000016741467 519018314 /nfs/dbraw/zinc/01/83/14/519018314.db2.gz VYQIRXRWLJVZFB-NRFANRHFSA-N 0 0 391.467 4.630 50 30 GJEARN C=CCSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1 ZINC000011511299 519083277 /nfs/dbraw/zinc/08/32/77/519083277.db2.gz QGDXWIXRCJICBF-UHFFFAOYSA-N 0 0 376.279 4.627 50 30 GJEARN C=CCSc1nc2ccccc2n1Cc1nc(-c2ccccc2OCC)no1 ZINC000012520354 519083635 /nfs/dbraw/zinc/08/36/35/519083635.db2.gz DMGCLYQGRMMBSB-UHFFFAOYSA-N 0 0 392.484 4.811 50 30 GJEARN C=CCc1ccc(OCCCCCOc2ncnc3ccccc32)c(OC)c1 ZINC000002980649 519136677 /nfs/dbraw/zinc/13/66/77/519136677.db2.gz MUDOFGUTBKXTOU-UHFFFAOYSA-N 0 0 378.472 4.995 50 30 GJEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H]1CCCN1C(C)=O ZINC000033317712 519145185 /nfs/dbraw/zinc/14/51/85/519145185.db2.gz QOYDGVQKDMLJAT-JOCHJYFZSA-N 0 0 389.499 4.527 50 30 GJEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1 ZINC000001074353 519233052 /nfs/dbraw/zinc/23/30/52/519233052.db2.gz SDJJTTZLKBYYDT-UHFFFAOYSA-N 0 0 375.453 4.852 50 30 GJEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1OC ZINC000102802318 520076905 /nfs/dbraw/zinc/07/69/05/520076905.db2.gz LAVOCDLYJPUHBJ-JBCNATCCSA-N 0 0 393.483 4.697 50 30 GJEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2cccc(Oc3ccccc3)c2)C1 ZINC000009331573 520267288 /nfs/dbraw/zinc/26/72/88/520267288.db2.gz ZYJWZSXMHUZEIN-OAQYLSRUSA-N 0 0 386.455 4.729 50 30 GJEARN CCCOc1ccc(CN=Nc2nc(-c3ccccc3)nc(C)c2C)c(O)c1 ZINC000004947172 520324070 /nfs/dbraw/zinc/32/40/70/520324070.db2.gz YXJQTAKDZCFRQP-OEAKJJBVSA-N 0 0 376.460 4.701 50 30 GJEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020663678 520416168 /nfs/dbraw/zinc/41/61/68/520416168.db2.gz OMYLUXSFAJYHLK-BKUYFWCQSA-N 0 0 377.440 4.987 50 30 GJEARN CCOC(=O)C(C)(C)Oc1ccc(/C=C2/Oc3cc(CC)ccc3C2=O)cc1 ZINC000035653386 520423914 /nfs/dbraw/zinc/42/39/14/520423914.db2.gz PICFJBRWLRBJTE-XSFVSMFZSA-N 0 0 380.440 4.586 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 ZINC000019972789 520499473 /nfs/dbraw/zinc/49/94/73/520499473.db2.gz VXYBIPPBUMGPBO-SZNDQCEHSA-N 0 0 397.496 4.574 50 30 GJEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc2ccccc2c1 ZINC000020026828 520504106 /nfs/dbraw/zinc/50/41/06/520504106.db2.gz JKAPODGJALZFTF-QFIPXVFZSA-N 0 0 395.458 4.971 50 30 GJEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cccc(C)c2O)C1=O ZINC000036258096 520533256 /nfs/dbraw/zinc/53/32/56/520533256.db2.gz PBCLGHHMRQSCBO-SFQUDFHCSA-N 0 0 395.480 4.553 50 30 GJEARN CCOc1c(Br)cc(/C=C\C(=O)c2ccc(OC)cc2)cc1OC ZINC000096766617 520592027 /nfs/dbraw/zinc/59/20/27/520592027.db2.gz MTAZSJCBSBPSCN-YHYXMXQVSA-N 0 0 391.261 4.761 50 30 GJEARN CCOc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)cc(Cl)c1O ZINC000017150189 520625438 /nfs/dbraw/zinc/62/54/38/520625438.db2.gz NBXHOAGEDTWXRW-MHWRWJLKSA-N 0 0 388.876 4.644 50 30 GJEARN CC[NH+](CC)Cc1c2c(c(C)cc1[O-])C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020649926 520741183 /nfs/dbraw/zinc/74/11/83/520741183.db2.gz GUMGBGZMHJHEBG-NDENLUEZSA-N 0 0 377.440 4.905 50 30 biogenic GJEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 ZINC000095201972 520817799 /nfs/dbraw/zinc/81/77/99/520817799.db2.gz WONMPNXAADXCPZ-HXUWFJFHSA-N 0 0 385.529 4.838 50 30 GJEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 ZINC000019536320 520817934 /nfs/dbraw/zinc/81/79/34/520817934.db2.gz WMORBABSTMFSBY-OAQYLSRUSA-N 0 0 383.463 4.670 50 30 GJEARN CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 ZINC000019848370 520820582 /nfs/dbraw/zinc/82/05/82/520820582.db2.gz YBQBCFRFSKVWBR-QFIPXVFZSA-N 0 0 395.499 4.626 50 30 GJEARN CCOc1ccc(-c2nnc(SCCCC#N)n2-c2ccccc2F)cc1 ZINC000006831461 520823114 /nfs/dbraw/zinc/82/31/14/520823114.db2.gz PNUSCLMJICEDBC-UHFFFAOYSA-N 0 0 382.464 4.868 50 30 GJEARN CCN(CC)c1ccc2cc(C(=O)/C=C/c3cccc(OC)c3)c(=O)oc2c1 ZINC000007039553 520925190 /nfs/dbraw/zinc/92/51/90/520925190.db2.gz NGZBOOXTTZWDGK-FMIVXFBMSA-N 0 0 377.440 4.544 50 30 GJEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000102511266 521034641 /nfs/dbraw/zinc/03/46/41/521034641.db2.gz YJPHBALNFNVMCL-HOGKFDNTSA-N 0 0 399.446 4.712 50 30 GJEARN CCOc1ccccc1/C=C1\S/C(=N/c2ccc(OC)cc2)N(CC)C1=O ZINC000097466955 521447459 /nfs/dbraw/zinc/44/74/59/521447459.db2.gz AXMFODIYAQUJTA-GKVQKNEHSA-N 0 0 382.485 4.718 50 30 GJEARN CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N/c1ccc(C)c(C)c1 ZINC000096610561 521515114 /nfs/dbraw/zinc/51/51/14/521515114.db2.gz CUUUQUBCYZWQTF-DOGHIQQUSA-N 0 0 382.485 4.642 50 30 GJEARN COc1cc([C@@H]2c3c(onc3C(C)(C)C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000020723409 522937314 /nfs/dbraw/zinc/93/73/14/522937314.db2.gz IVUZPQRJURWEGM-KRWDZBQOSA-N 0 0 396.487 4.887 50 30 GJEARN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3cccnc3)n2)cc1 ZINC000004947437 523085367 /nfs/dbraw/zinc/08/53/67/523085367.db2.gz DQRQDTMXOZWDCX-PCLIKHOPSA-N 0 0 381.439 4.660 50 30 GJEARN COc1ccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4s3)c2C)cc1 ZINC000017194847 523313788 /nfs/dbraw/zinc/31/37/88/523313788.db2.gz JMMDINWMMQQKEW-LPYMAVHISA-N 0 0 376.485 4.580 50 30 GJEARN COc1ccc(C(C)N=Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 ZINC000004361465 523364047 /nfs/dbraw/zinc/36/40/47/523364047.db2.gz XKQCHQWFGMRSRH-XKZIYDEJSA-N 0 0 383.473 4.672 50 30 GJEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2ccccc2)C3=O)cc1 ZINC000005959318 523589214 /nfs/dbraw/zinc/58/92/14/523589214.db2.gz NQQAKKHWCCOCMO-QRVIBDJDSA-N 0 0 386.403 4.573 50 30 biogenic GJEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1ncnc2ccccc21 ZINC000003335976 524035074 /nfs/dbraw/zinc/03/50/74/524035074.db2.gz IEIRQPIQFTWXQO-UDWIEESQSA-N 0 0 375.497 4.603 50 30 GJEARN C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646511 524114704 /nfs/dbraw/zinc/11/47/04/524114704.db2.gz FYZNPPNUOODOIU-SRMCNWIXSA-N 0 0 388.467 4.864 50 30 GJEARN Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)c1 ZINC000002542874 524225148 /nfs/dbraw/zinc/22/51/48/524225148.db2.gz NTVWUSBFBRDIGE-HZHRSRAPSA-N 0 0 389.480 4.535 50 30 GJEARN Cc1cccc(C)c1-n1nnnc1C(C)(C)/N=C/c1ccc(Cl)cc1Cl ZINC000101487224 524243421 /nfs/dbraw/zinc/24/34/21/524243421.db2.gz MIPAVLQBYUJVHJ-SSDVNMTOSA-N 0 0 388.302 4.940 50 30 GJEARN COc1ccc(N(/C=C2\Sc3ccccc3C2=O)C(=O)c2ccco2)cc1 ZINC000013775622 524335233 /nfs/dbraw/zinc/33/52/33/524335233.db2.gz XQYBXLJVLRGGQX-UYRXBGFRSA-N 0 0 377.421 4.765 50 30 GJEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O ZINC000005164780 524362736 /nfs/dbraw/zinc/36/27/36/524362736.db2.gz DBTDCTQPURDPEO-MTJSOVHGSA-N 0 0 390.366 4.670 50 30 GJEARN Cc1cccc(N2C(=O)C(=O)C(=C3C=Cc4ccccc4N3)[C@H]2c2ccsc2)n1 ZINC000101275222 524531511 /nfs/dbraw/zinc/53/15/11/524531511.db2.gz JOCBYDZQUZOHGM-BIZYMNTOSA-N 0 0 399.475 4.502 50 30 GJEARN COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(Cl)cc2)cc1 ZINC000003048695 524663362 /nfs/dbraw/zinc/66/33/62/524663362.db2.gz OHKVVSXJAWIKMP-LPYMAVHISA-N 0 0 398.919 4.519 50 30 GJEARN Cc1cccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1 ZINC000100003757 524880275 /nfs/dbraw/zinc/88/02/75/524880275.db2.gz SJYAJDVXGFDWFU-FQEVSTJZSA-N 0 0 382.500 4.854 50 30 GJEARN COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000100034443 525343326 /nfs/dbraw/zinc/34/33/26/525343326.db2.gz IVIHYBQGYZRTDT-FQEVSTJZSA-N 0 0 398.499 4.554 50 30 GJEARN Cc1ccccc1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000100007321 525364833 /nfs/dbraw/zinc/36/48/33/525364833.db2.gz NQAAYHFDCUETDW-HXUWFJFHSA-N 0 0 382.500 4.854 50 30 GJEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3CC(C)C)cc1OC ZINC000020746027 525401186 /nfs/dbraw/zinc/40/11/86/525401186.db2.gz GQAUYQQKRWNSTM-CVEARBPZSA-N 0 0 396.487 4.956 50 30 GJEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000018142410 525430062 /nfs/dbraw/zinc/43/00/62/525430062.db2.gz ZSWVNGUXNIFYOR-JOCHJYFZSA-N 0 0 378.472 4.926 50 30 GJEARN COc1ccc2c(c1)/C(=N/OC(=O)c1cc(Cl)ccc1SC)CCC2 ZINC000020035538 525506659 /nfs/dbraw/zinc/50/66/59/525506659.db2.gz BBRPXTIWTMAWME-HEHNFIMWSA-N 0 0 375.877 4.968 50 30 GJEARN Cc1cc([N+](=O)[O-])c2c(c1C)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(OCC#N)cc1)N2 ZINC000102955550 525557388 /nfs/dbraw/zinc/55/73/88/525557388.db2.gz YIMVLTTYVHYBNO-LVCYWYKZSA-N 0 0 375.428 4.941 50 30 GJEARN Cc1ccc(-c2nnc(SCC#CCOC(=O)c3ccccc3Cl)o2)cc1 ZINC000002812598 525854946 /nfs/dbraw/zinc/85/49/46/525854946.db2.gz LKSJRTRWOHGYCA-UHFFFAOYSA-N 0 0 398.871 4.651 50 30 GJEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000104085522 525983193 /nfs/dbraw/zinc/98/31/93/525983193.db2.gz FDOGSICYWHIDGH-MRJHHRETSA-N 0 0 387.410 4.760 50 30 GJEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000017027232 526027962 /nfs/dbraw/zinc/02/79/62/526027962.db2.gz BWHXQLSFXWEELI-NRFANRHFSA-N 0 0 387.410 4.917 50 30 GJEARN Cc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](C)C3)cc1 ZINC000096300004 526046995 /nfs/dbraw/zinc/04/69/95/526046995.db2.gz WVZRUPRSBMGBIT-MGPUTAFESA-N 0 0 385.467 4.697 50 30 GJEARN CSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccccc2C)o1 ZINC000036611407 526226733 /nfs/dbraw/zinc/22/67/33/526226733.db2.gz KJDMBZTUBJAFSA-CIAFOILYSA-N 0 0 394.456 4.623 50 30 GJEARN Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C\C(=O)c1ccc2c(c1)OCO2 ZINC000096766825 526296123 /nfs/dbraw/zinc/29/61/23/526296123.db2.gz QFOXLRCVHLOATG-HJWRWDBZSA-N 0 0 394.858 4.826 50 30 GJEARN Cc1csc(C(=O)ONC(=N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000004324058 526318738 /nfs/dbraw/zinc/31/87/38/526318738.db2.gz HYUHZVNBMOMCIW-UHFFFAOYSA-N 0 0 396.312 4.571 50 30 GJEARN C=CCN(Cc1csc(COc2ccccc2C(C)C)n1)C(=O)NC(C)C ZINC000036115089 526381727 /nfs/dbraw/zinc/38/17/27/526381727.db2.gz JXXAAFOOAFFJDK-UHFFFAOYSA-N 0 0 387.549 4.952 50 30 GJEARN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1cccc(Cl)c1 ZINC000239121031 526390366 /nfs/dbraw/zinc/39/03/66/526390366.db2.gz JDUHHCKIUDVELJ-UHFFFAOYSA-N 0 0 383.691 5.076 50 30 GJEARN O=C(CCCc1c[nH]c2ccccc12)N1CCS/C1=N\Cc1ccccc1 ZINC000003324140 526453512 /nfs/dbraw/zinc/45/35/12/526453512.db2.gz MBSROZPXMISKDH-GYHWCHFESA-N 0 0 377.513 4.622 50 30 GJEARN Cc1noc2c1[C@H](c1cccc(Br)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000033321056 526676353 /nfs/dbraw/zinc/67/63/53/526676353.db2.gz QNQVBKQBUCNPFX-INIZCTEOSA-N 0 0 387.277 4.946 50 30 GJEARN O=C1CCCCCN1C(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F ZINC000098002570 526971069 /nfs/dbraw/zinc/97/10/69/526971069.db2.gz DCAUMFLZGNQRRN-UHFFFAOYSA-N 0 0 393.196 4.965 50 30 GJEARN O=C1COC(=O)C1=C(Nc1ccccc1)SCc1ccc(Cl)c(Cl)c1 ZINC000100849276 527012604 /nfs/dbraw/zinc/01/26/04/527012604.db2.gz XFTMADGJLCDEAQ-MSUUIHNZSA-N 0 0 394.279 4.676 50 30 GJEARN O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C\c1cccc(O)c1Cl ZINC000015016384 527042057 /nfs/dbraw/zinc/04/20/57/527042057.db2.gz 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N#Cc1ccc(CSc2nc3sccc3c(=O)n2-c2ccccc2)cc1 ZINC000006907524 570698267 /nfs/dbraw/zinc/69/82/67/570698267.db2.gz JWYSQGPLLPDOEZ-UHFFFAOYSA-N 0 0 375.478 4.611 50 30 GJEARN CCN(CCCNc1cc(C)c(C#N)c2nc3ccccc3n21)c1ccccc1 ZINC000004624163 570701272 /nfs/dbraw/zinc/70/12/72/570701272.db2.gz HIWZRUOIEZXEGG-UHFFFAOYSA-N 0 0 383.499 4.996 50 30 GJEARN CCOc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000072332396 570705457 /nfs/dbraw/zinc/70/54/57/570705457.db2.gz OTSPZIIVOAOKEZ-IBGZPJMESA-N 0 0 382.460 4.591 50 30 GJEARN CC(C)/N=C(\c1cccs1)N1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000057991403 570705461 /nfs/dbraw/zinc/70/54/61/570705461.db2.gz JKJBCRSHBISCBJ-ZBJSNUHESA-N 0 0 379.932 4.513 50 30 GJEARN COC(=O)c1ccc(/C=C2\CCc3nc(-c4ccccc4)sc3C2=O)cc1 ZINC000058193790 570718443 /nfs/dbraw/zinc/71/84/43/570718443.db2.gz MYEASFFGUAAETJ-GHRIWEEISA-N 0 0 375.449 4.809 50 30 GJEARN C(=N/n1cnnc1)\c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000000937421 570727617 /nfs/dbraw/zinc/72/76/17/570727617.db2.gz 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CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102599246 570853516 /nfs/dbraw/zinc/85/35/16/570853516.db2.gz LKANPPUZBGDTOM-GHNGSUTGSA-N 0 0 387.838 4.701 50 30 GJEARN CC/N=C1/S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])c(C)c3C)o2)C(=O)N1CC ZINC000004565517 570887581 /nfs/dbraw/zinc/88/75/81/570887581.db2.gz DYVKYVKXSLUGDA-DRJFBDSASA-N 0 0 399.472 4.784 50 30 GJEARN N#Cc1ccc(Nc2nnc(-c3cc4cc(Cl)ccc4oc3=O)s2)cc1 ZINC000004562252 570889297 /nfs/dbraw/zinc/88/92/97/570889297.db2.gz AQKRDKDYHAYSBA-UHFFFAOYSA-N 0 0 380.816 4.580 50 30 GJEARN O=C1CS/C(=N\N=C\c2ccc(Cl)cc2)N1Cc1cccc2ccccc21 ZINC000013617652 570899214 /nfs/dbraw/zinc/89/92/14/570899214.db2.gz UOHHSEYZSQJBOQ-VCASSKIBSA-N 0 0 393.899 4.959 50 30 GJEARN CC(=O)O/N=C1/CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004027763 570907458 /nfs/dbraw/zinc/90/74/58/570907458.db2.gz GLZBXEUOJGEPEI-DQMFDLMZSA-N 0 0 389.536 4.880 50 30 biogenic GJEARN CC(=O)O/N=C1/CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004027762 570907486 /nfs/dbraw/zinc/90/74/86/570907486.db2.gz GLZBXEUOJGEPEI-NUJDPVLESA-N 0 0 389.536 4.880 50 30 biogenic GJEARN COc1ccc2c(c1)CC[C@H]1[C@H]3C/C(=C\c4cnn(C)c4)C(=O)[C@]3(C)CC[C@H]21 ZINC000105263925 570919936 /nfs/dbraw/zinc/91/99/36/570919936.db2.gz ODAGNZWITYICME-DIIIROHOSA-N 0 0 376.500 4.547 50 30 GJEARN Cc1ccc([C@@H]2c3c(C)nn(-c4ccc(F)cc4)c3NC3=C2C(=O)CCC3)o1 ZINC000005751332 570946052 /nfs/dbraw/zinc/94/60/52/570946052.db2.gz GXOHTWNJGQZCMV-OAQYLSRUSA-N 0 0 377.419 4.786 50 30 GJEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc1 ZINC000252429474 570955493 /nfs/dbraw/zinc/95/54/93/570955493.db2.gz SVAINSYTTPFKCC-UHFFFAOYSA-N 0 0 385.924 4.616 50 30 GJEARN C=CCc1cccc(/C=N/c2ncc(Br)cc2Br)c1O ZINC000004749499 570961607 /nfs/dbraw/zinc/96/16/07/570961607.db2.gz ATWQXBMDGQZMSL-QGMBQPNBSA-N 0 0 396.082 4.791 50 30 GJEARN CCCCCCOc1ccc(/C=C2/C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1 ZINC000252506583 570978729 /nfs/dbraw/zinc/97/87/29/570978729.db2.gz WBCWABQSJKPYOX-XSFVSMFZSA-N 0 0 394.427 4.898 50 30 GJEARN CCOc1ccc(/N=C2\c3cc(OC)cc4c3N(C2=O)C(C)(C)C[C@H]4C)cc1 ZINC000001411210 570988002 /nfs/dbraw/zinc/98/80/02/570988002.db2.gz CNEWJPWUGCTXIP-XHWMPCBKSA-N 0 0 378.472 4.847 50 30 GJEARN O=C(Nc1cccc(F)c1)Nc1c(=O)oc2ccccc2c1NC1CCCC1 ZINC000045896366 570998578 /nfs/dbraw/zinc/99/85/78/570998578.db2.gz HNPZSMGZXVSKNX-UHFFFAOYSA-N 0 0 381.407 4.944 50 30 GJEARN CSc1cccc(NC(=NC(=O)c2cccc(C)c2)NCc2ccncc2)c1 ZINC000045939710 571001249 /nfs/dbraw/zinc/00/12/49/571001249.db2.gz QDLZJYKJURGABO-UHFFFAOYSA-N 0 0 390.512 4.510 50 30 GJEARN COc1cccc(/C=C2\SC(=Nc3c(C)cccc3C)N(C)C2=O)c1OC ZINC000252603902 571006608 /nfs/dbraw/zinc/00/66/08/571006608.db2.gz FUCHISNAWDUQCJ-IMYPBHDKSA-N 0 0 382.485 4.554 50 30 GJEARN COc1ccc(N=C2S/C(=C\c3ccccc3O)C(=O)N2CC(C)C)cc1 ZINC000252615924 571018524 /nfs/dbraw/zinc/01/85/24/571018524.db2.gz JWPPZSHCDZFPLS-HKRQWEHGSA-N 0 0 382.485 4.661 50 30 GJEARN CC(=O)Oc1ccc(/C=C2\SC(=Nc3ccccc3)N(CC(C)C)C2=O)cc1 ZINC000252617546 571019332 /nfs/dbraw/zinc/01/93/32/571019332.db2.gz KVHPHKDAVOPBHB-APOQOXIPSA-N 0 0 394.496 4.872 50 30 GJEARN Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(OCC#N)cc3)cc12 ZINC000023150780 230910325 /nfs/dbraw/zinc/91/03/25/230910325.db2.gz FUWFRHHXNRQQCQ-UHFFFAOYSA-N 0 0 388.452 4.550 50 30 GJEARN Cc1ccc(N2C(=S)N(N=Cc3ccccc3)C(=O)[C@H]2c2ccccc2)cc1 ZINC000035681863 230922779 /nfs/dbraw/zinc/92/27/79/230922779.db2.gz QUTWQCYPGPJMAZ-KCOUNZPASA-N 0 0 385.492 4.704 50 30 GJEARN CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O ZINC000002062818 212262635 /nfs/dbraw/zinc/26/26/35/212262635.db2.gz PUSSKOZRLQPLIV-UHFFFAOYSA-N 0 0 379.456 4.923 50 30 GJEARN CC1(C)Cc2c(C#N)c(NC(=O)C3(c4ccccc4)CCCC3)sc2CO1 ZINC000001212213 212229434 /nfs/dbraw/zinc/22/94/34/212229434.db2.gz WAFXLYHANFTYAQ-UHFFFAOYSA-N 0 0 380.513 4.922 50 30 GJEARN N#Cc1c2c(sc1/N=C/c1cc3c(cc1Br)OCO3)CCCC2 ZINC000001100199 212216975 /nfs/dbraw/zinc/21/69/75/212216975.db2.gz ISZBFOFZSKCTON-DNTJNYDQSA-N 0 0 389.274 4.740 50 30 GJEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000753173 212179268 /nfs/dbraw/zinc/17/92/68/212179268.db2.gz ABZYLKSEPYXAHI-JOCHJYFZSA-N 0 0 378.472 4.926 50 30 GJEARN C=CCn1c(Sc2ncc(C(F)(F)F)cc2Cl)nnc1-c1ccccn1 ZINC000152399372 212160711 /nfs/dbraw/zinc/16/07/11/212160711.db2.gz DCIYACQGWNWCQL-UHFFFAOYSA-N 0 0 397.813 4.745 50 30 GJEARN O=C(Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)C1CC1 ZINC000005157980 212146971 /nfs/dbraw/zinc/14/69/71/212146971.db2.gz GILVOIJTQIIQFX-MFOYZWKCSA-N 0 0 375.207 4.925 50 30 GJEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N([C@H](C)CC)C2=O)cc1Cl ZINC000002089504 212101912 /nfs/dbraw/zinc/10/19/12/212101912.db2.gz RWWDIJCAPAIMCM-AHEVQNHNSA-N 0 0 384.284 4.840 50 30 GJEARN C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccc(Cl)c1 ZINC000001160080 212101446 /nfs/dbraw/zinc/10/14/46/212101446.db2.gz VVDOHGREZYRVOH-UHFFFAOYSA-N 0 0 387.867 4.899 50 30 GJEARN C=CCn1c(=O)sc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21 ZINC000015865105 212099800 /nfs/dbraw/zinc/09/98/00/212099800.db2.gz JIPDUUFBLCSKAY-UHFFFAOYSA-N 0 0 378.375 4.520 50 30 GJEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCC)c1 ZINC000012062889 212096343 /nfs/dbraw/zinc/09/63/43/212096343.db2.gz YAVXHHYQXYGZDD-NRFANRHFSA-N 0 0 389.451 4.621 50 30 GJEARN C=CCOc1cccc(-c2nc3c(c(=O)[nH]2)Cc2cccc(OCC)c2O3)c1 ZINC000006748570 212082325 /nfs/dbraw/zinc/08/23/25/212082325.db2.gz QQMYVGZPBXBHMS-UHFFFAOYSA-N 0 0 376.412 4.509 50 30 GJEARN C=CCOc1ccccc1/C=C1\N=C(c2cc(F)c(F)cc2Cl)OC1=O ZINC000002080966 206248709 /nfs/dbraw/zinc/24/87/09/206248709.db2.gz PPOFZAFXXTWXBI-PXNMLYILSA-N 0 0 375.758 4.528 50 30 GJEARN C=C(C)COc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1 ZINC000001193589 206248822 /nfs/dbraw/zinc/24/88/22/206248822.db2.gz OLXFOBHYRINVTL-NVMNQCDNSA-N 0 0 398.802 4.548 50 30 GJEARN C=CCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1ccccc1Cl ZINC000002280965 206249941 /nfs/dbraw/zinc/24/99/41/206249941.db2.gz SZRJZDDPKYJEDA-UHFFFAOYSA-N 0 0 387.830 4.548 50 30 GJEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000757935 206321017 /nfs/dbraw/zinc/32/10/17/206321017.db2.gz HQBFDRDCJQWUDB-NRFANRHFSA-N 0 0 379.500 4.776 50 30 GJEARN O=C1c2ccccc2[C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N12 ZINC000000795710 206321638 /nfs/dbraw/zinc/32/16/38/206321638.db2.gz IIALNEPCMBWVKM-LFVRLGFBSA-N 0 0 382.419 4.807 50 30 GJEARN O=C(O/N=C/c1c(-c2ccccc2)nc2ccc(Cl)cn12)c1cccs1 ZINC000001402742 206379343 /nfs/dbraw/zinc/37/93/43/206379343.db2.gz QMVHHCHGQBEKEG-SRZZPIQSSA-N 0 0 381.844 4.907 50 30 GJEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001146706 206360115 /nfs/dbraw/zinc/36/01/15/206360115.db2.gz VTUBDJVJOBEXCE-UHFFFAOYSA-N 0 0 385.375 4.636 50 30 GJEARN CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1ccc2ccccc2c1)C(C#N)C#N ZINC000001187582 206365655 /nfs/dbraw/zinc/36/56/55/206365655.db2.gz VEFMLNOKHUKMLJ-GOTSBHOMSA-N 0 0 399.425 4.570 50 30 GJEARN Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12 ZINC000001221236 206369342 /nfs/dbraw/zinc/36/93/42/206369342.db2.gz AIYSZSGCSQWXFK-CVKSISIWSA-N 0 0 378.435 4.735 50 30 GJEARN C=CCOc1ccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1OC ZINC000010414233 206390904 /nfs/dbraw/zinc/39/09/04/206390904.db2.gz CJYCQXQMRDDIFA-UHFFFAOYSA-N 0 0 383.778 4.767 50 30 GJEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl ZINC000002055227 206396658 /nfs/dbraw/zinc/39/66/58/206396658.db2.gz SDOYACVODUIOTB-KRWDZBQOSA-N 0 0 394.298 4.915 50 30 GJEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 ZINC000002066361 206397334 /nfs/dbraw/zinc/39/73/34/206397334.db2.gz ONAWEHKNWZRGSC-NRFANRHFSA-N 0 0 397.515 4.643 50 30 GJEARN O=[N+]([O-])c1ccc(CO/N=C/c2c(-c3ccccc3)nc3sccn23)cc1 ZINC000003029510 206454899 /nfs/dbraw/zinc/45/48/99/206454899.db2.gz DAOVJZSKYOATEG-UDWIEESQSA-N 0 0 378.413 4.522 50 30 GJEARN O=[N+]([O-])c1ccc(CN=Nc2nc3ccc(Cl)cc3c(-c3ccccc3)n2)o1 ZINC000004031643 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C=CCNC(=O)[C@H](C)Sc1nc(-c2cccs2)c(-c2cccs2)[nH]1 ZINC000007177859 518925301 /nfs/dbraw/zinc/92/53/01/518925301.db2.gz ZJMZCZNHQDCRAD-NSHDSACASA-N 0 0 375.544 4.650 50 30 GJEARN C=CCNC(=O)c1cc2sc(Br)cc2n1Cc1ccc(C)cc1 ZINC000037542373 518932367 /nfs/dbraw/zinc/93/23/67/518932367.db2.gz RAAMCANLQONCNL-UHFFFAOYSA-N 0 0 389.318 4.738 50 30 GJEARN C=CCNc1nc2c3sc4nc(C(F)F)cc(C)c4c3[nH]c(=O)c2s1 ZINC000020607470 518964534 /nfs/dbraw/zinc/96/45/34/518964534.db2.gz VVAIDWJEOQTBNB-UHFFFAOYSA-N 0 0 378.429 4.591 50 30 GJEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)cc1 ZINC000065331286 519045893 /nfs/dbraw/zinc/04/58/93/519045893.db2.gz QXTRXALOWJDXHK-SFHVURJKSA-N 0 0 379.847 4.565 50 30 GJEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)cc1 ZINC000065331287 519048704 /nfs/dbraw/zinc/04/87/04/519048704.db2.gz QXTRXALOWJDXHK-GOSISDBHSA-N 0 0 379.847 4.565 50 30 GJEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1ccc(Cl)cc1 ZINC000065331269 519073802 /nfs/dbraw/zinc/07/38/02/519073802.db2.gz 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519256159 /nfs/dbraw/zinc/25/61/59/519256159.db2.gz XHYOJFGDAXKANT-CQSZACIVSA-N 0 0 384.549 4.758 50 30 GJEARN CC(C)/C(=N\O)c1ccc(OCCOc2ccc(/C(=N/O)C(C)C)cc2)cc1 ZINC000100810769 519384278 /nfs/dbraw/zinc/38/42/78/519384278.db2.gz ASZKCLACNZJPQZ-MBALSZOMSA-N 0 0 384.476 4.813 50 30 GJEARN CCCCCCCCCCCCCCCCCC(=O)N1CC(=O)NC(=O)C1 ZINC000070665678 519989947 /nfs/dbraw/zinc/98/99/47/519989947.db2.gz QEVYJMJYWNLAIP-UHFFFAOYSA-N 0 0 380.573 4.733 50 30 biogenic GJEARN CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCc2ccccc2)C1 ZINC000100424780 520253658 /nfs/dbraw/zinc/25/36/58/520253658.db2.gz YHKFQAWTXCYQCR-UHFFFAOYSA-N 0 0 382.504 4.998 50 30 GJEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@H]2c2cccc(Oc3ccccc3)c2)C1 ZINC000016995146 520267838 /nfs/dbraw/zinc/26/78/38/520267838.db2.gz ZYJWZSXMHUZEIN-NRFANRHFSA-N 0 0 386.455 4.729 50 30 GJEARN CCCCCSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1C(=O)CCCC1=N2 ZINC000020092944 520273980 /nfs/dbraw/zinc/27/39/80/520273980.db2.gz RUZXVAKABVLQSH-SFHVURJKSA-N 0 0 386.496 4.722 50 30 GJEARN CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036258180 520538774 /nfs/dbraw/zinc/53/87/74/520538774.db2.gz HIWHTKKQBAGOJN-LDADJPATSA-N 0 0 395.480 4.553 50 30 GJEARN CCOc1c(Br)cc(/C=C/C(=O)c2ccc(C#N)cc2)cc1OC ZINC000013141576 520588490 /nfs/dbraw/zinc/58/84/90/520588490.db2.gz KBHAMBAJIYBEFB-RMKNXTFCSA-N 0 0 386.245 4.624 50 30 GJEARN CCOc1cc(/C=C2/CC/C(=C/c3ccc(O)c(OCC)c3)C2=O)ccc1O ZINC000097992960 520622678 /nfs/dbraw/zinc/62/26/78/520622678.db2.gz XCZVGQNLXBFKIM-WHYMJUELSA-N 0 0 380.440 4.725 50 30 GJEARN CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccs2)C2=C(CCCC2=O)N1 ZINC000019972801 520819641 /nfs/dbraw/zinc/81/96/41/520819641.db2.gz NMKGCVMTYKLAFU-NRFANRHFSA-N 0 0 385.529 4.982 50 30 GJEARN CCOc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1OCC ZINC000000940386 520856645 /nfs/dbraw/zinc/85/66/45/520856645.db2.gz YHYFPBRDLOZCFN-YDZHTSKRSA-N 0 0 396.516 4.558 50 30 GJEARN CCN(CC)c1ccc(C=[NH+][N-]c2cc(C)nc(NCc3ccccc3)n2)cc1 ZINC000004820263 520882385 /nfs/dbraw/zinc/88/23/85/520882385.db2.gz UQMRGADRPWVGRH-KOEQRZSOSA-N 0 0 388.519 4.689 50 30 GJEARN CCCCOc1ccc(N(C(C)=O)C2=C(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000027572190 520883529 /nfs/dbraw/zinc/88/35/29/520883529.db2.gz RMOHBEXMPHHEGI-UHFFFAOYSA-N 0 0 397.858 4.748 50 30 GJEARN CC1=NC(C(F)(F)F)(C(F)(F)F)N=C2C(Cl)=CC(C(F)(F)F)=CN12 ZINC000097951100 520888521 /nfs/dbraw/zinc/88/85/21/520888521.db2.gz QPGPPCNKTWYDQS-UHFFFAOYSA-N 0 0 385.617 4.522 50 30 GJEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O ZINC000005967410 521031981 /nfs/dbraw/zinc/03/19/81/521031981.db2.gz LVCJVKJQDGAZKB-PJMHOZITSA-N 0 0 394.467 4.931 50 30 GJEARN CCCN1C(=O)/C(=C\c2ccc(OC)cc2OC)S/C1=N/c1ccccc1 ZINC000103217603 521698961 /nfs/dbraw/zinc/69/89/61/521698961.db2.gz IMTCVCBAPJZNGM-HNPUNDFXSA-N 0 0 382.485 4.718 50 30 GJEARN COC(=O)c1ccc(-c2ccc(C=NNc3ccc([N+](=O)[O-])cc3)o2)cc1Cl ZINC000005879561 521924195 /nfs/dbraw/zinc/92/41/95/521924195.db2.gz INMGEOBKJLDCNR-SRZZPIQSSA-N 0 0 399.790 4.741 50 30 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COc1ccc2cc(C(=O)Nc3ccccc3)/c(=N/c3ccc(C#N)cc3)oc2c1 ZINC000100703828 570433740 /nfs/dbraw/zinc/43/37/40/570433740.db2.gz SQSRKPZPSAWHHM-PNHLSOANSA-N 0 0 395.418 4.798 50 30 GJEARN CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cn1 ZINC000245239677 570434529 /nfs/dbraw/zinc/43/45/29/570434529.db2.gz LNURYWGKYJSNOL-NRYWVNDXSA-N 0 0 396.575 4.869 50 30 GJEARN Cc1c(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C ZINC000245239094 570434551 /nfs/dbraw/zinc/43/45/51/570434551.db2.gz FEOGWSYHLNRMLI-PVZDDLHNSA-N 0 0 396.575 4.695 50 30 GJEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000005491355 570442053 /nfs/dbraw/zinc/44/20/53/570442053.db2.gz YLKOBVNYPQWUOJ-IBGZPJMESA-N 0 0 390.826 4.518 50 30 GJEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccs2)sc1C ZINC000005490363 570442238 /nfs/dbraw/zinc/44/22/38/570442238.db2.gz YXJORJOODCBMSP-MRXNPFEDSA-N 0 0 396.493 4.604 50 30 GJEARN CCC[C@@H]1S/C(=N\N=C\c2cccs2)N(Cc2ccc(F)cc2)C1=O ZINC000027840398 570444254 /nfs/dbraw/zinc/44/42/54/570444254.db2.gz RLTKXTNDESFAPX-KZFPWWDTSA-N 0 0 375.494 4.521 50 30 GJEARN Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C ZINC000253508349 570444944 /nfs/dbraw/zinc/44/49/44/570444944.db2.gz FEOGWSYHLNRMLI-MFJJOORBSA-N 0 0 396.575 4.695 50 30 GJEARN Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253532400 570445466 /nfs/dbraw/zinc/44/54/66/570445466.db2.gz IEHDXOQKCITCEQ-SXFYOBMKSA-N 0 0 396.575 4.695 50 30 GJEARN N#CCOc1ccccc1CN=Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000006251728 570474273 /nfs/dbraw/zinc/47/42/73/570474273.db2.gz KJXQTARERORJMT-JRXWSOMVSA-N 0 0 391.246 4.610 50 30 GJEARN N#Cc1ccc(OCC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)cc1 ZINC000006553402 570476167 /nfs/dbraw/zinc/47/61/67/570476167.db2.gz XTQFGBZBCJVVGT-UHFFFAOYSA-N 0 0 399.475 4.776 50 30 GJEARN N#Cc1ccc(-c2csc(NC(=O)c3ccccc3Br)n2)cc1 ZINC000005192763 570499391 /nfs/dbraw/zinc/49/93/91/570499391.db2.gz VHPDRFKVMLKSCR-UHFFFAOYSA-N 0 0 384.258 4.697 50 30 GJEARN O=C(NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 ZINC000003103118 570504267 /nfs/dbraw/zinc/50/42/67/570504267.db2.gz KBRQJLGCGHLXDO-UHFFFAOYSA-N 0 0 398.253 4.628 50 30 GJEARN OC1(CC#CCN2CCCC[C@@H]2c2cccnc2)c2ccccc2-c2ccccc21 ZINC000061991215 570558673 /nfs/dbraw/zinc/55/86/73/570558673.db2.gz DVDDNXZOOKIHCE-AREMUKBSSA-N 0 0 394.518 4.919 50 30 biogenic GJEARN COc1cc2c(cc1OC)C(=CC(=O)C(c1ccccc1)c1ccccc1)NCC2 ZINC000005322721 570559122 /nfs/dbraw/zinc/55/91/22/570559122.db2.gz ZUAFHSKZPCGPDD-XLNRJJMWSA-N 0 0 399.490 4.592 50 30 GJEARN Cc1ccc(C(=O)C2=CN(c3ccccc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984331 570573035 /nfs/dbraw/zinc/57/30/35/570573035.db2.gz LOUZKYKHEHPMTK-UHFFFAOYSA-N 0 0 393.439 4.784 50 30 GJEARN COc1cccc(CN=Nc2ncnc3scc(-c4ccccc4)c32)c1OC ZINC000005556210 570633540 /nfs/dbraw/zinc/63/35/40/570633540.db2.gz URQMXAWHDYNERJ-BHGWPJFGSA-N 0 0 390.468 4.822 50 30 GJEARN N#Cc1ccc([C@@H]2CC(=O)Nc3c2ncn3-c2ccccc2Br)cc1 ZINC000036353475 570635314 /nfs/dbraw/zinc/63/53/14/570635314.db2.gz IEHSISZSMZQMNG-AWEZNQCLSA-N 0 0 393.244 4.630 50 30 GJEARN N#Cc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2ccc(C(F)(F)F)cc2)cc1 ZINC000036354282 570635587 /nfs/dbraw/zinc/63/55/87/570635587.db2.gz FYQIDNLZJOWALV-MRXNPFEDSA-N 0 0 382.345 4.886 50 30 GJEARN Cc1c(=O)c2cccc(-c3nc(C#N)c(NC4CC4)o3)c2oc1-c1ccccc1 ZINC000036358061 570638370 /nfs/dbraw/zinc/63/83/70/570638370.db2.gz PATLJPXZKPALGH-UHFFFAOYSA-N 0 0 383.407 4.869 50 30 GJEARN CCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc2c(c1)OCO2 ZINC000012406390 570653481 /nfs/dbraw/zinc/65/34/81/570653481.db2.gz QCMPXYKQOSHORG-AJXNSUIMSA-N 0 0 376.456 4.731 50 30 GJEARN CCO[C@@H]1Oc2ccccc2C(=O)/C1=C\C=C1\N(C)c2ccccc2C1(C)C ZINC000685944299 570675451 /nfs/dbraw/zinc/67/54/51/570675451.db2.gz JCHDEMVGUMFFJH-IEQPOTIKSA-N 0 0 375.468 4.862 50 30 GJEARN C=CCn1c(C)nnc1S[C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 ZINC000006909015 570698849 /nfs/dbraw/zinc/69/88/49/570698849.db2.gz JEYQBCZRVZPXHV-HXUWFJFHSA-N 0 0 392.528 4.861 50 30 GJEARN Cn1cc(Cl)c(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3)o2)n1 ZINC000006925493 570707223 /nfs/dbraw/zinc/70/72/23/570707223.db2.gz LPASXTWZAKZSGT-CMDGGOBGSA-N 0 0 377.227 4.795 50 30 GJEARN Cc1ccc(-c2noc(-c3sccc3NC(=O)c3ccc(C#N)cc3)n2)cc1 ZINC000065218903 570734920 /nfs/dbraw/zinc/73/49/20/570734920.db2.gz LCHHHYIYMDCHKO-UHFFFAOYSA-N 0 0 386.436 4.898 50 30 GJEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ccc(Cl)c(C(F)(F)F)c1 ZINC000007018298 570741980 /nfs/dbraw/zinc/74/19/80/570741980.db2.gz SLKIZWVIJVEESR-ZUZCIYMTSA-N 0 0 378.847 4.894 50 30 GJEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2C1 ZINC000000993970 570742088 /nfs/dbraw/zinc/74/20/88/570742088.db2.gz LLKFVWKTKQYFLL-SECBINFHSA-N 0 0 375.837 4.558 50 30 GJEARN CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253501628 570748196 /nfs/dbraw/zinc/74/81/96/570748196.db2.gz PSGAAPLEWMOORI-IEQKEBIBSA-N 0 0 386.532 4.655 50 30 in-vitro GJEARN C=CCN1C(=O)S/C(=C\c2ccc(OCc3cccc(C)c3)c(OC)c2)C1=O ZINC000096557010 570759172 /nfs/dbraw/zinc/75/91/72/570759172.db2.gz LEDDFDIMSCZUDF-MOSHPQCFSA-N 0 0 395.480 4.805 50 30 GJEARN C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000007059108 570775735 /nfs/dbraw/zinc/77/57/35/570775735.db2.gz RQLZBALDKDJLRD-LBPRGKRZSA-N 0 0 396.541 4.884 50 30 GJEARN COc1ccc(Nc2nc3c(C)cccn3c(=O)c2/C=N/c2ccccc2)cc1 ZINC000100862412 570777083 /nfs/dbraw/zinc/77/70/83/570777083.db2.gz RDLBIHIRATYWPL-BUVRLJJBSA-N 0 0 384.439 4.506 50 30 GJEARN N#CCC[C@H](C#N)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 ZINC000007112432 570792196 /nfs/dbraw/zinc/79/21/96/570792196.db2.gz SVMPFPMNNLACJV-SNVBAGLBSA-N 0 0 399.423 4.716 50 30 GJEARN CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1 ZINC000005835935 570796305 /nfs/dbraw/zinc/79/63/05/570796305.db2.gz IOFKUAUPYGMVFK-QHCPKHFHSA-N 0 0 398.462 4.776 50 30 GJEARN O=C1/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc2N1CN1CCCCC1 ZINC000137020097 570796726 /nfs/dbraw/zinc/79/67/26/570796726.db2.gz SUEMZVNYYZUPHD-NMWGTECJSA-N 0 0 388.298 4.904 50 30 GJEARN CC1(C)CC2=C(C(=O)C1)[C@@H](C1C(=O)CC(C)(C)CC1=O)[C@@H](c1ccccc1)O2 ZINC000137118520 570804142 /nfs/dbraw/zinc/80/41/42/570804142.db2.gz JZMMUIUVNSXVDY-FGZHOGPDSA-N 0 0 380.484 4.592 50 30 GJEARN CC(C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O ZINC000004668662 570811585 /nfs/dbraw/zinc/81/15/85/570811585.db2.gz XOOJQDCELHQONX-YBFXNURJSA-N 0 0 378.453 4.582 50 30 GJEARN Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000101112536 570814139 /nfs/dbraw/zinc/81/41/39/570814139.db2.gz NTQIYVSTPPRHKX-LDADJPATSA-N 0 0 376.485 4.526 50 30 GJEARN CC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2cc3ccccc3o2)cc1 ZINC000004516861 570832860 /nfs/dbraw/zinc/83/28/60/570832860.db2.gz WUCLAVYVHCPPOS-UHFFFAOYSA-N 0 0 398.422 4.665 50 30 GJEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000102599244 570853720 /nfs/dbraw/zinc/85/37/20/570853720.db2.gz LKANPPUZBGDTOM-SELCWUDQSA-N 0 0 387.838 4.701 50 30 GJEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1ccc(CC)cc1 ZINC000170618900 570876485 /nfs/dbraw/zinc/87/64/85/570876485.db2.gz FKNFFENXZNCHTK-NFBKMPQASA-N 0 0 378.468 4.577 50 30 GJEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1ccc(CC)cc1 ZINC000170618902 570876574 /nfs/dbraw/zinc/87/65/74/570876574.db2.gz FKNFFENXZNCHTK-OFNKIYASSA-N 0 0 378.468 4.577 50 30 GJEARN Cc1ccc(Cl)cc1NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N ZINC000004727109 570878600 /nfs/dbraw/zinc/87/86/00/570878600.db2.gz RVRKKJMPYVNUCP-UHFFFAOYSA-N 0 0 380.300 4.916 50 30 GJEARN CC(=O)c1ccc(N(C=C2Sc3ccccc3C2=O)C(=O)c2ccco2)cc1 ZINC000104651604 570901597 /nfs/dbraw/zinc/90/15/97/570901597.db2.gz CAPSDDCHNIBAHZ-MOSHPQCFSA-N 0 0 389.432 4.959 50 30 GJEARN O=C(C(=CNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccco1 ZINC000104948537 570908784 /nfs/dbraw/zinc/90/87/84/570908784.db2.gz NNXPYIFFBABCOY-DHZHZOJOSA-N 0 0 377.240 4.609 50 30 GJEARN O=C(Oc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1Cl ZINC000004737354 570952039 /nfs/dbraw/zinc/95/20/39/570952039.db2.gz IXPJBCSDQWKJDN-LPYMAVHISA-N 0 0 395.802 4.913 50 30 GJEARN C#CCn1c2c(cc(F)cc2F)s/c1=N/C(=O)c1cccc2ccccc21 ZINC000012180810 570962081 /nfs/dbraw/zinc/96/20/81/570962081.db2.gz FEDLMQMHGVWJGF-DARPEHSRSA-N 0 0 378.403 4.509 50 30 GJEARN CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC[C@@H]1[C@H](C#N)c1ccccc1 ZINC000106920783 570968666 /nfs/dbraw/zinc/96/86/66/570968666.db2.gz BLILEXZWJJKGLN-NHCUHLMSSA-N 0 0 379.460 4.654 50 30 GJEARN CCOC(=O)c1ccc(/N=C2\c3cc(C)cc4c3N(C2=O)C(C)(C)C=C4C)cc1 ZINC000001411108 570988038 /nfs/dbraw/zinc/98/80/38/570988038.db2.gz HLAWQBUYXCTYER-LKUDQCMESA-N 0 0 388.467 4.835 50 30 GJEARN C#CCOc1ccc(/C=C2/ON(c3ccccc3)N=C2C)cc1Br ZINC000108492712 570989344 /nfs/dbraw/zinc/98/93/44/570989344.db2.gz CRMWBQPEHNGZKG-CPNJWEJPSA-N 0 0 383.245 4.630 50 30 GJEARN O=[N+]([O-])c1cc(NN=Cc2sc(Cl)c(Cl)c2Cl)cc([N+](=O)[O-])c1 ZINC000004793549 570993449 /nfs/dbraw/zinc/99/34/49/570993449.db2.gz PYLWLUUKPIYAER-SYZQJQIISA-N 0 0 395.611 4.971 50 30 GJEARN C=CCN(Cc1cccnc1)C(=O)c1ccc(CSc2ccccn2)cc1 ZINC000065424386 571000739 /nfs/dbraw/zinc/00/07/39/571000739.db2.gz PFVMGTAIXRLELQ-UHFFFAOYSA-N 0 0 375.497 4.597 50 30 GJEARN Oc1ccc(Br)cc1C=Nc1c(-c2ccco2)nc2ccccn21 ZINC000252594996 571003266 /nfs/dbraw/zinc/00/32/66/571003266.db2.gz BWZDWPREJIFTQN-UHFFFAOYSA-N 0 0 382.217 4.813 50 30 GJEARN CC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1ccccc1 ZINC000252598897 571004748 /nfs/dbraw/zinc/00/47/48/571004748.db2.gz DEGQLUDNLRUZQM-LPHOPBHVSA-N 0 0 395.528 4.754 50 30 GJEARN CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(C)C2=O)cc(Cl)c1O ZINC000252608841 571008980 /nfs/dbraw/zinc/00/89/80/571008980.db2.gz HNWKFGBQGSIYTL-CLEIAUBXSA-N 0 0 388.876 4.678 50 30 GJEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1ccc(F)cc1)NCc1ccccn1 ZINC000046125284 571024038 /nfs/dbraw/zinc/02/40/38/571024038.db2.gz NENRTTIDIRJNRF-UHFFFAOYSA-N 0 0 396.853 4.581 50 30 GJEARN O=C(O/N=C1\C[C@H](c2ccccc2)Oc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000096803807 231001034 /nfs/dbraw/zinc/00/10/34/231001034.db2.gz LKGNXHWGVBILTA-YVNGDZKUSA-N 0 0 388.379 4.680 50 30 GJEARN