smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC2=NC(=O)C(=Cc3cn(CCC#N)nc3-c3ccc(Br)cc3)S2)cc1 ZINC000013039791 124426363 /nfs/dbraw/zinc/42/63/63/124426363.db2.gz BOCPHUQXFXPGMC-DEDYPNTBSA-N 0 0 492.402 5.617 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(C(=O)OCC)cc1 ZINC000028615383 126892712 /nfs/dbraw/zinc/89/27/12/126892712.db2.gz UGGCUZQBCWVJRZ-NVHKDRNZSA-N 0 0 481.643 6.028 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NCc3ccco3)c2C#N)cc1 ZINC000000630503 193862849 /nfs/dbraw/zinc/86/28/49/193862849.db2.gz MLVMPFGQOMXKFE-UHFFFAOYSA-N 0 0 455.539 5.297 50 30 JKEARN CCc1cccc(CC)c1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 ZINC000000649281 193874757 /nfs/dbraw/zinc/87/47/57/193874757.db2.gz STXNFVQGYQKXRR-UHFFFAOYSA-N 0 0 497.624 5.574 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)Nc3cccc(OC)c3)n2)cc1 ZINC000000662331 193883579 /nfs/dbraw/zinc/88/35/79/193883579.db2.gz ZACJEDYNOQMONH-UHFFFAOYSA-N 0 0 487.606 6.097 50 30 JKEARN N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1ccc(I)cc1 ZINC000000705943 193900816 /nfs/dbraw/zinc/90/08/16/193900816.db2.gz FUUCPLGDCTXSNU-UHFFFAOYSA-N 0 0 477.352 5.017 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 ZINC000000689414 193898706 /nfs/dbraw/zinc/89/87/06/193898706.db2.gz INJPJMNVMVORDD-UHFFFAOYSA-N 0 0 477.895 6.032 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C(N)=O)c3ccccc3)c2C#N)cc1 ZINC000000754741 193910645 /nfs/dbraw/zinc/91/06/45/193910645.db2.gz DASWLPKCDMTXAM-VWLOTQADSA-N 0 0 451.551 5.615 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl ZINC000000781333 193912324 /nfs/dbraw/zinc/91/23/24/193912324.db2.gz YMFASRWXTDUTSP-AKJBCIBTSA-N 0 0 499.966 5.421 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Cl ZINC000000863539 193931778 /nfs/dbraw/zinc/93/17/78/193931778.db2.gz ZRRYAKYZJSPKEO-GKVSMKOHSA-N 0 0 481.976 5.282 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N3)CCCCC2 ZINC000000866731 193933675 /nfs/dbraw/zinc/93/36/75/193933675.db2.gz DRWBTEJWGSWYLE-RDTXWAMCSA-N 0 0 491.564 6.059 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C(F)(F)F)c2)cc1OC ZINC000000883160 193944310 /nfs/dbraw/zinc/94/43/10/193944310.db2.gz IFNVUMYGUKTOPZ-DNOBIOAJSA-N 0 0 494.513 6.702 50 30 JKEARN CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Br)cc3)nc(-c3ccccc3)c2CO1 ZINC000000903742 193958451 /nfs/dbraw/zinc/95/84/51/193958451.db2.gz MHSKSOFRGLWQPG-UHFFFAOYSA-N 0 0 477.358 5.496 50 30 JKEARN COC(=O)c1sc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)c(C#N)c1C ZINC000000997747 194000190 /nfs/dbraw/zinc/00/01/90/194000190.db2.gz UAKPPIKKJKGHNV-UHFFFAOYSA-N 0 0 465.314 5.446 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N3)CCCC2 ZINC000000999024 194000373 /nfs/dbraw/zinc/00/03/73/194000373.db2.gz RQOBEZZUZIXCGR-APWZRJJASA-N 0 0 471.508 5.608 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N3)CCCC2 ZINC000000999027 194000459 /nfs/dbraw/zinc/00/04/59/194000459.db2.gz RQOBEZZUZIXCGR-QFBILLFUSA-N 0 0 471.508 5.608 50 30 JKEARN COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc(C)cc3)c(C(=O)c3cccs3)n1CC2 ZINC000001035543 194007077 /nfs/dbraw/zinc/00/70/77/194007077.db2.gz DNXAFGPJZQAHAV-UHFFFAOYSA-N 0 0 454.551 5.868 50 30 JKEARN N#Cc1cc(Br)c(OC(=O)COc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000001047243 194008996 /nfs/dbraw/zinc/00/89/96/194008996.db2.gz MMTHDZOMYOLCQU-UHFFFAOYSA-N 0 0 479.939 5.374 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc2ccccc2n1 ZINC000001049029 194009205 /nfs/dbraw/zinc/00/92/05/194009205.db2.gz CKILHABSAPEGCI-UHFFFAOYSA-N 0 0 470.385 5.717 50 30 JKEARN COc1cc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(OC)c1OC ZINC000001050360 194009955 /nfs/dbraw/zinc/00/99/55/194009955.db2.gz AOUKUETUWNLKKU-UHFFFAOYSA-N 0 0 454.482 5.763 50 30 JKEARN N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1SCCN1C(=O)c2ccccc2C1=O ZINC000001000382 194001013 /nfs/dbraw/zinc/00/10/13/194001013.db2.gz HACBKDVGVRTYTG-UHFFFAOYSA-N 0 0 451.507 5.269 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc3ccccc3c2)nc(-c2ccccc2)cc1C(F)(F)F ZINC000001010041 194002659 /nfs/dbraw/zinc/00/26/59/194002659.db2.gz KICDFUGBZAQYHG-UHFFFAOYSA-N 0 0 463.484 6.523 50 30 JKEARN COc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc43)c2C#N)cc1OC ZINC000001074205 194017509 /nfs/dbraw/zinc/01/75/09/194017509.db2.gz NVNIDOUTHUWHDT-UHFFFAOYSA-N 0 0 495.560 6.673 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cnn3c2nc(-c2cccs2)cc3C(F)(F)F)c1C#N ZINC000001060472 194012488 /nfs/dbraw/zinc/01/24/88/194012488.db2.gz BHWNAIIBWTYFPW-UHFFFAOYSA-N 0 0 461.494 5.533 50 30 JKEARN Cc1nc(Oc2cccc(NC(=O)COc3ccc(Cl)cc3Cl)c2)c(C#N)c(C)c1Cl ZINC000001102672 194024523 /nfs/dbraw/zinc/02/45/23/194024523.db2.gz KNHBNKPOTASORZ-UHFFFAOYSA-N 0 0 476.747 6.340 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C1=O ZINC000001106860 194025850 /nfs/dbraw/zinc/02/58/50/194025850.db2.gz YJLCQZMCWIDSLO-BUVRLJJBSA-N 0 0 460.530 5.482 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000001107170 194025930 /nfs/dbraw/zinc/02/59/30/194025930.db2.gz NPGAAHDIJIJNCV-RKOGDMNLSA-N 0 0 485.496 5.312 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCc3ccc4c(c3)OCO4)nc3c2C(=O)CC(C)(C)C3)cc1 ZINC000001109882 194026969 /nfs/dbraw/zinc/02/69/69/194026969.db2.gz RFBGFWXASNJTJD-UHFFFAOYSA-N 0 0 472.566 5.805 50 30 JKEARN N#Cc1c(SC[C@H](O)COc2ccc(Cl)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000001119581 194032696 /nfs/dbraw/zinc/03/26/96/194032696.db2.gz PUZSKTMERQEPMZ-CYBMUJFWSA-N 0 0 470.925 5.886 50 30 JKEARN N#Cc1c(SCC(=O)Nc2c(F)cccc2F)nc(-c2cccs2)cc1C(F)(F)F ZINC000001125812 194035867 /nfs/dbraw/zinc/03/58/67/194035867.db2.gz MKVPPERMKSOJHY-UHFFFAOYSA-N 0 0 455.433 5.710 50 30 JKEARN C=CCn1c(COc2cccc3cccnc32)nnc1SCC(=O)c1ccc(Cl)cc1Cl ZINC000001134007 194041064 /nfs/dbraw/zinc/04/10/64/194041064.db2.gz ZCTOFCRYURQWRT-UHFFFAOYSA-N 0 0 485.396 5.873 50 30 JKEARN CCOC(=O)c1c(C)nc(SC[C@]2(O)CCCC[C@@H]2SC)c(C#N)c1-c1ccccc1 ZINC000001134579 194041184 /nfs/dbraw/zinc/04/11/84/194041184.db2.gz ARCDRMYSNWSNEQ-YADARESESA-N 0 0 456.633 5.234 50 30 JKEARN CCOC(=O)c1c(C)nc(SC[C@@]2(O)CCCC[C@@H]2SC)c(C#N)c1-c1ccccc1 ZINC000001134578 194041337 /nfs/dbraw/zinc/04/13/37/194041337.db2.gz ARCDRMYSNWSNEQ-CYFREDJKSA-N 0 0 456.633 5.234 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)n3nc(C)cc3C)c2C#N)cc1 ZINC000001196406 194067453 /nfs/dbraw/zinc/06/74/53/194067453.db2.gz XYUPKRZUIOPIQE-UHFFFAOYSA-N 0 0 460.584 5.603 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc32)c(C#N)c1C ZINC000001200927 194068679 /nfs/dbraw/zinc/06/86/79/194068679.db2.gz YSSBKXOTGJTQPO-UHFFFAOYSA-N 0 0 461.568 5.942 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2)cc1 ZINC000001201768 194068966 /nfs/dbraw/zinc/06/89/66/194068966.db2.gz IBDCQPONYFIXBR-IDISGSTGSA-N 0 0 457.570 5.543 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001182288 194063547 /nfs/dbraw/zinc/06/35/47/194063547.db2.gz XQBFHRZKMRMRTK-MMTVBGGISA-N 0 0 467.525 5.905 50 30 JKEARN CCCCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000001595474 194129042 /nfs/dbraw/zinc/12/90/42/194129042.db2.gz HWIGRNVHTIMRAY-QFIPXVFZSA-N 0 0 482.621 5.245 50 30 biogenic JKEARN O=C1CCCC2=C1[C@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2)s1 ZINC000001445904 194122522 /nfs/dbraw/zinc/12/25/22/194122522.db2.gz UZLVTWYOZFTELE-INIZCTEOSA-N 0 0 453.614 5.420 50 30 aggregator JKEARN Cc1ccc(-c2csc3nnc(SCC(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)n23)cc1 ZINC000001803321 194143204 /nfs/dbraw/zinc/14/32/04/194143204.db2.gz ORTXHKBTNYBKKN-CQSZACIVSA-N 0 0 479.656 5.555 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N[C@@H](C)c3ccccc3)c2C#N)cc1 ZINC000001806633 194143920 /nfs/dbraw/zinc/14/39/20/194143920.db2.gz NNMMSCROSDSKNI-FQEVSTJZSA-N 0 0 479.605 6.265 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCc3cccc(OC)c3)nc3c2C[C@@H](C(C)(C)C)CC3)cc1 ZINC000001814241 194145136 /nfs/dbraw/zinc/14/51/36/194145136.db2.gz IUVTYUQRPVZDGP-NRFANRHFSA-N 0 0 472.654 7.081 50 30 JKEARN N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1C#N ZINC000001839302 194149382 /nfs/dbraw/zinc/14/93/82/194149382.db2.gz QOPXKEIKSUKDNG-UHFFFAOYSA-N 0 0 458.473 5.929 50 30 JKEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)c1 ZINC000002378802 194160535 /nfs/dbraw/zinc/16/05/35/194160535.db2.gz OUQREUXEAKPAGS-WCMJOSRZSA-N 0 0 476.584 6.041 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002061493 194156556 /nfs/dbraw/zinc/15/65/56/194156556.db2.gz HGNLGRJOYUPNKW-KDYSTLNUSA-N 0 0 459.561 6.063 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 ZINC000002074403 194156745 /nfs/dbraw/zinc/15/67/45/194156745.db2.gz IYYFAICGGVMCHI-DCFHFQCYSA-N 0 0 491.584 5.114 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 ZINC000002073144 194156782 /nfs/dbraw/zinc/15/67/82/194156782.db2.gz FJLKKFSQDZPNNQ-UHFFFAOYSA-N 0 0 495.604 6.425 50 30 JKEARN N#Cc1c2c(sc1NC(=S)NC(=O)c1cc(-c3ccccc3)nc3ccccc31)CCCCC2 ZINC000002111208 194156944 /nfs/dbraw/zinc/15/69/44/194156944.db2.gz BCHVDQPQILZABM-UHFFFAOYSA-N 0 0 482.634 6.231 50 30 JKEARN COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c2ccccc2n1 ZINC000002108509 194156971 /nfs/dbraw/zinc/15/69/71/194156971.db2.gz IGAJWUIFDUDIPE-INIZCTEOSA-N 0 0 453.567 6.221 50 30 JKEARN COc1ccccc1C(=O)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(F)cc2)N1 ZINC000002247984 194158631 /nfs/dbraw/zinc/15/86/31/194158631.db2.gz AONPLMAQXYPUKW-NRFANRHFSA-N 0 0 475.911 5.121 50 30 JKEARN C=C(Cl)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Br)cc1 ZINC000002656136 194163422 /nfs/dbraw/zinc/16/34/22/194163422.db2.gz SLTLLYLBXFCUMN-UHFFFAOYSA-N 0 0 462.844 6.839 50 30 JKEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000002703860 194164207 /nfs/dbraw/zinc/16/42/07/194164207.db2.gz KROQPCOEYITBIN-IBGZPJMESA-N 0 0 492.940 5.304 50 30 JKEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Cl)cc2)nc1C ZINC000002703861 194164255 /nfs/dbraw/zinc/16/42/55/194164255.db2.gz KROQPCOEYITBIN-LJQANCHMSA-N 0 0 492.940 5.304 50 30 JKEARN C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000002814126 194165993 /nfs/dbraw/zinc/16/59/93/194165993.db2.gz GAQYHRZYPUXEJV-UHFFFAOYSA-N 0 0 496.047 6.066 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002925916 194171732 /nfs/dbraw/zinc/17/17/32/194171732.db2.gz MKCQXXASFVUZMX-NEKDWFFYSA-N 0 0 483.995 6.445 50 30 JKEARN COc1ccc2ccccc2c1/C=N/c1cccc2c(/N=C/c3c(OC)ccc4ccccc43)cccc12 ZINC000002842491 194166296 /nfs/dbraw/zinc/16/62/96/194166296.db2.gz NHSGODHSGFBVMP-JTOYJDTJSA-N 0 0 494.594 8.665 50 30 JKEARN COc1ccc(OC)c(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)c1 ZINC000002867879 194166843 /nfs/dbraw/zinc/16/68/43/194166843.db2.gz NLZZIVCNDKYJSI-MRXNPFEDSA-N 0 0 483.593 6.229 50 30 aggregator JKEARN COc1ccc(OC)c(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)c1 ZINC000002867878 194166910 /nfs/dbraw/zinc/16/69/10/194166910.db2.gz NLZZIVCNDKYJSI-INIZCTEOSA-N 0 0 483.593 6.229 50 30 aggregator JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1F ZINC000002890578 194167359 /nfs/dbraw/zinc/16/73/59/194167359.db2.gz GESODGGCBAWDDU-UHFFFAOYSA-N 0 0 470.879 5.673 50 30 JKEARN C=CCn1c(SCCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000002890682 194167554 /nfs/dbraw/zinc/16/75/54/194167554.db2.gz NUNVSJSMGHBQPD-AWEZNQCLSA-N 0 0 457.596 5.029 50 30 JKEARN CCOc1ccc2c(c1)C(=C1SC(C(C)=O)=C(c3ccccc3)S1)C(=S)C(C)(C)N2 ZINC000002909677 194168901 /nfs/dbraw/zinc/16/89/01/194168901.db2.gz KYKJACLUFQMYCS-FCDQGJHFSA-N 0 0 453.654 6.766 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000002918937 194169126 /nfs/dbraw/zinc/16/91/26/194169126.db2.gz WLFTZBZBBOKFSH-YVLHZVERSA-N 0 0 450.368 5.600 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002925350 194171236 /nfs/dbraw/zinc/17/12/36/194171236.db2.gz DBXTTYNSLREUHE-UUOWRZLLSA-N 0 0 486.395 5.545 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)cc1 ZINC000002925282 194171262 /nfs/dbraw/zinc/17/12/62/194171262.db2.gz BKVNTSHZIQASQK-UUOWRZLLSA-N 0 0 451.950 5.360 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1 ZINC000002925643 194171364 /nfs/dbraw/zinc/17/13/64/194171364.db2.gz IQDBOZQEKZMKMQ-YADARESESA-N 0 0 496.401 5.000 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1 ZINC000002925645 194171434 /nfs/dbraw/zinc/17/14/34/194171434.db2.gz IQDBOZQEKZMKMQ-CYFREDJKSA-N 0 0 496.401 5.000 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC ZINC000002925673 194171496 /nfs/dbraw/zinc/17/14/96/194171496.db2.gz BLSJWNQRDLCLDX-FQRUVTKNSA-N 0 0 477.626 5.353 50 30 JKEARN Cc1ncc(CO)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)/c(=N/c3ccc(C#N)cc3)oc12 ZINC000002954771 194178984 /nfs/dbraw/zinc/17/89/84/194178984.db2.gz MBECOZLFWYPMGI-TZHWMEPESA-N 0 0 478.430 5.004 50 30 JKEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)CC[C@H](C(C)(C)C)C3 ZINC000002957610 194180530 /nfs/dbraw/zinc/18/05/30/194180530.db2.gz CXCFDFZQSVYBOA-KRWDZBQOSA-N 0 0 464.660 5.583 50 30 JKEARN N#Cc1ccccc1CSc1nc2c3ccccc3sc2c(=O)n1Cc1ccccc1Cl ZINC000002962205 194182550 /nfs/dbraw/zinc/18/25/50/194182550.db2.gz WCVJRAFTAIXSTJ-UHFFFAOYSA-N 0 0 474.010 6.477 50 30 JKEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000002983404 194194858 /nfs/dbraw/zinc/19/48/58/194194858.db2.gz RQOCFXNSHBSGAR-UHFFFAOYSA-N 0 0 493.647 5.522 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc21 ZINC000002997888 194198206 /nfs/dbraw/zinc/19/82/06/194198206.db2.gz AUWASXORWYSDKK-UHFFFAOYSA-N 0 0 493.603 6.471 50 30 JKEARN CN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(Cl)cc3Cl)c2)C2=C1CCCC2=O ZINC000002997890 194198271 /nfs/dbraw/zinc/19/82/71/194198271.db2.gz CPGASJNGLFGDKC-UHFFFAOYSA-N 0 0 482.407 6.616 50 30 JKEARN CCCOc1ccc(Br)cc1C1C2=C(CCCC2=O)N(CC)C2=C1C(=O)CCC2 ZINC000002999506 194198834 /nfs/dbraw/zinc/19/88/34/194198834.db2.gz SMQSNLSNGVWKNO-UHFFFAOYSA-N 0 0 458.396 5.671 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1Br)Nc1ccccc1-2 ZINC000003001057 194199168 /nfs/dbraw/zinc/19/91/68/194199168.db2.gz WIYAQPDEFGKOQA-SFHVURJKSA-N 0 0 457.353 5.091 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)cc(OC)c1OC)Nc1ccccc1-2 ZINC000003003826 194199950 /nfs/dbraw/zinc/19/99/50/194199950.db2.gz WATNPTYPZSWJGT-IBGZPJMESA-N 0 0 487.379 5.100 50 30 JKEARN COc1ccccc1-n1c(SCC#N)nc2c(sc(=S)n2-c2ccc(Cl)c(C)c2)c1=O ZINC000003026665 194211421 /nfs/dbraw/zinc/21/14/21/194211421.db2.gz QKKKFMUVACMTGB-UHFFFAOYSA-N 0 0 487.031 5.553 50 30 JKEARN CCOc1ccc(-n2c3nc(SCC#N)n(-c4ccccc4C)c(=O)c3sc2=S)cc1 ZINC000003026820 194211730 /nfs/dbraw/zinc/21/17/30/194211730.db2.gz KNEHAMRCGRADNB-UHFFFAOYSA-N 0 0 466.613 5.290 50 30 JKEARN COc1ccccc1-n1c(SCC#N)nc2c(sc(=S)n2-c2ccc(C)cc2C)c1=O ZINC000003026880 194211749 /nfs/dbraw/zinc/21/17/49/194211749.db2.gz IIJSVKFPAXCCFF-UHFFFAOYSA-N 0 0 466.613 5.209 50 30 JKEARN Cc1ccc(C)c(CN2c3ccccc3/C(=N/NC(=S)Nc3c(C)cc(C)cc3C)C2=O)c1 ZINC000003041731 194215651 /nfs/dbraw/zinc/21/56/51/194215651.db2.gz GBZBXRATSWRYJV-GNVQSUKOSA-N 0 0 456.615 5.466 50 30 JKEARN Cc1ccc(C)c(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1 ZINC000003041492 194215464 /nfs/dbraw/zinc/21/54/64/194215464.db2.gz DLPVAYWXWBZFPL-SLMZUGIISA-N 0 0 466.969 5.333 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2Cl)c1SCc1ccccc1Cl ZINC000003052467 194219689 /nfs/dbraw/zinc/21/96/89/194219689.db2.gz OQOHQEKEDCTRRA-NSKAYECMSA-N 0 0 488.318 6.229 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccc(Cl)cc1 ZINC000003052451 194219700 /nfs/dbraw/zinc/21/97/00/194219700.db2.gz CXMAQFKCQADJID-OPEKNORGSA-N 0 0 453.873 5.576 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/c1ccccc1Cl)c1ccc(Cl)cc1Cl ZINC000003073126 194224030 /nfs/dbraw/zinc/22/40/30/194224030.db2.gz RAHQLPXYKXZYCA-CCVNUDIWSA-N 0 0 454.740 7.770 50 30 JKEARN Clc1cccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Br)cc5)nc4c3)o2)c1 ZINC000003068540 194224114 /nfs/dbraw/zinc/22/41/14/194224114.db2.gz SUGYDQXCRLSIMP-MZJWZYIUSA-N 0 0 477.745 7.921 50 30 JKEARN O=C(Oc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000003082724 194224487 /nfs/dbraw/zinc/22/44/87/194224487.db2.gz FUXIOHRQIMKIGZ-FOKLQQMPSA-N 0 0 460.229 5.780 50 30 JKEARN CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1 ZINC000003089323 194224834 /nfs/dbraw/zinc/22/48/34/194224834.db2.gz BWZQZMQXVWGGKS-LGJNPRDNSA-N 0 0 487.295 6.048 50 30 JKEARN Cc1cccc(/N=C/c2cc(Cc3ccc(O)c(/C=N/c4cccc(C)c4C)c3)ccc2O)c1C ZINC000003089230 194224887 /nfs/dbraw/zinc/22/48/87/194224887.db2.gz UJSAJCQIGWLCAY-XYHIKERESA-N 0 0 462.593 7.423 50 30 JKEARN C[C@H](NC(=O)CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)c1ccccc1 ZINC000003094813 194225067 /nfs/dbraw/zinc/22/50/67/194225067.db2.gz YEBNAHISHOMVCF-WEPAEKJRSA-N 0 0 482.030 6.375 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2s1)Nc1ccccc1 ZINC000003094786 194225082 /nfs/dbraw/zinc/22/50/82/194225082.db2.gz YFCSLUZFICYFTP-JFLMPSFJSA-N 0 0 469.591 6.637 50 30 JKEARN Oc1ccccc1/C=N/c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000003094778 194225146 /nfs/dbraw/zinc/22/51/46/194225146.db2.gz ZCUQXOATHWTKMG-FSJBWODESA-N 0 0 455.402 6.807 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000003094392 194225167 /nfs/dbraw/zinc/22/51/67/194225167.db2.gz RZXWXASWSVCPFY-HHHXNRCGSA-N 0 0 489.612 5.831 50 30 JKEARN Oc1ccc(Cl)cc1/C=N/c1ccc2nc(SCc3ccc(Br)cc3)sc2c1 ZINC000003094784 194225187 /nfs/dbraw/zinc/22/51/87/194225187.db2.gz BBKFJLMALLTAOS-BHGWPJFGSA-N 0 0 489.847 7.461 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 ZINC000003100804 194225810 /nfs/dbraw/zinc/22/58/10/194225810.db2.gz VSJAWEYLXAXGGP-UHFFFAOYSA-N 0 0 486.406 6.547 50 30 JKEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5cccc(Br)c5)nc4c3)o2)cc1 ZINC000003101091 194225826 /nfs/dbraw/zinc/22/58/26/194225826.db2.gz ZXMXQRLTGUJNJJ-VULFUBBASA-N 0 0 488.297 7.176 50 30 JKEARN COc1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1 ZINC000003101013 194225853 /nfs/dbraw/zinc/22/58/53/194225853.db2.gz BFLSIYUEQMDYEP-JFLMPSFJSA-N 0 0 473.326 7.277 50 30 JKEARN O=C(ON(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl ZINC000003170024 194233573 /nfs/dbraw/zinc/23/35/73/194233573.db2.gz LIGLHEXKQNHRCE-UHFFFAOYSA-N 0 0 455.168 7.074 50 30 JKEARN COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@@H]2C1(C#N)C#N ZINC000003176829 194234796 /nfs/dbraw/zinc/23/47/96/194234796.db2.gz JPHLDGAIHDSNEY-CYXNTTPDSA-N 0 0 465.940 5.633 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccccc1F ZINC000003184127 194235811 /nfs/dbraw/zinc/23/58/11/194235811.db2.gz 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Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1 ZINC000003113714 194227179 /nfs/dbraw/zinc/22/71/79/194227179.db2.gz YMYMSPZIOIEIMD-KIBLKLHPSA-N 0 0 476.157 7.329 50 30 JKEARN Clc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(Cl)c(Cl)c4)cc3)cc2)cc1Cl ZINC000003113845 194227286 /nfs/dbraw/zinc/22/72/86/194227286.db2.gz KFYGINPWZKAPCX-IHXWQEJPSA-N 0 0 498.240 9.468 50 30 JKEARN Clc1cccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc54)ccc3o2)c1Cl ZINC000003113161 194227316 /nfs/dbraw/zinc/22/73/16/194227316.db2.gz GUVGOHQLMFCNCF-WCMJOSRZSA-N 0 0 467.355 8.859 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cc5ccccc5cc4O)nc3c2)c1 ZINC000003116213 194227762 /nfs/dbraw/zinc/22/77/62/194227762.db2.gz ABVAJQZAFGCTIZ-UVHMKAGCSA-N 0 0 473.326 6.881 50 30 JKEARN Brc1cccc(-c2nc3cc(/N=C/c4ccc(OCc5ccccc5)cc4)ccc3o2)c1 ZINC000003117132 194227862 /nfs/dbraw/zinc/22/78/62/194227862.db2.gz PJQLUQHALZNHFW-STBIYBPSSA-N 0 0 483.365 7.587 50 30 JKEARN N#Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000003220946 194242397 /nfs/dbraw/zinc/24/23/97/194242397.db2.gz VEXWXNUOGJFZRM-UHFFFAOYSA-N 0 0 466.353 5.483 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl ZINC000003222492 194243263 /nfs/dbraw/zinc/24/32/63/194243263.db2.gz PBUHKEZSOLBIFG-UHFFFAOYSA-N 0 0 486.380 5.499 50 30 JKEARN O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cccc(OC(F)F)c1 ZINC000003205717 194239041 /nfs/dbraw/zinc/23/90/41/194239041.db2.gz AUZWQQZJESHADG-UHFFFAOYSA-N 0 0 459.289 5.423 50 30 JKEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)C2=C3SC=C(c4ccccc4)N3CCCC2)c1 ZINC000003207230 194239192 /nfs/dbraw/zinc/23/91/92/194239192.db2.gz RKQHTOKJNBOKNE-UHFFFAOYSA-N 0 0 468.644 5.343 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F ZINC000003241937 194248900 /nfs/dbraw/zinc/24/89/00/194248900.db2.gz BHOHTHARNCPIDR-UHFFFAOYSA-N 0 0 456.445 5.524 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccco3)n1Cc1ccccc1)CCCC2 ZINC000003247930 194250868 /nfs/dbraw/zinc/25/08/68/194250868.db2.gz HKUWICMPVFRFCY-UHFFFAOYSA-N 0 0 475.599 5.129 50 30 JKEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000003252397 194252278 /nfs/dbraw/zinc/25/22/78/194252278.db2.gz ADMMIRWTHIONTA-MIXAMLLLSA-N 0 0 463.541 5.096 50 30 JKEARN Cc1sc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n(-c3ccccc3)c(=O)c2c1C ZINC000003267421 194257159 /nfs/dbraw/zinc/25/71/59/194257159.db2.gz JHRBSWCPMSQUAO-UHFFFAOYSA-N 0 0 492.651 5.217 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000003277174 194260494 /nfs/dbraw/zinc/26/04/94/194260494.db2.gz CFLMYEVNSQZEFB-WPWMEQJKSA-N 0 0 495.554 5.716 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 ZINC000003278790 194261013 /nfs/dbraw/zinc/26/10/13/194261013.db2.gz NBKXCKYRWBTQSS-UHFFFAOYSA-N 0 0 487.423 5.099 50 30 JKEARN C[C@@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1-c1ccccc1 ZINC000003279161 194261125 /nfs/dbraw/zinc/26/11/25/194261125.db2.gz WJTLFSYKRBEBQI-INIZCTEOSA-N 0 0 496.017 5.393 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000003286122 194264699 /nfs/dbraw/zinc/26/46/99/194264699.db2.gz GLXFPUXEAXJNNO-UHFFFAOYSA-N 0 0 478.398 5.200 50 30 JKEARN CCCCCCCCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nnc1-c1ccc(Cl)cc1 ZINC000003288185 194265709 /nfs/dbraw/zinc/26/57/09/194265709.db2.gz HNNPQTONACKKCL-UHFFFAOYSA-N 0 0 495.092 7.724 50 30 JKEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)c1C ZINC000003288410 194265887 /nfs/dbraw/zinc/26/58/87/194265887.db2.gz LOAYMMOVALFZAE-UHFFFAOYSA-N 0 0 471.560 5.155 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)nnc1-c1ccncc1 ZINC000003288345 194265993 /nfs/dbraw/zinc/26/59/93/194265993.db2.gz DVDAQSWMZNZZJI-UHFFFAOYSA-N 0 0 497.546 5.927 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)c1 ZINC000003289255 194266122 /nfs/dbraw/zinc/26/61/22/194266122.db2.gz YUTPFLDUJIKRJK-UHFFFAOYSA-N 0 0 475.064 5.973 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3Cl)c2C)nnc1-c1ccncc1 ZINC000003289171 194266214 /nfs/dbraw/zinc/26/62/14/194266214.db2.gz WVZXNSFEKBAXQK-UHFFFAOYSA-N 0 0 478.021 5.621 50 30 JKEARN Cc1cccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2c[nH]c3ccccc32)c1 ZINC000003309601 194276261 /nfs/dbraw/zinc/27/62/61/194276261.db2.gz MKFXAWCKQTUNCU-UHFFFAOYSA-N 0 0 464.554 5.327 50 30 JKEARN CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)ccc1Cl ZINC000003291603 194267711 /nfs/dbraw/zinc/26/77/11/194267711.db2.gz PNBCGCZSQKNNFH-UHFFFAOYSA-N 0 0 468.962 5.128 50 30 JKEARN C=CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1cccc(Cl)c1Cl ZINC000003318077 194279716 /nfs/dbraw/zinc/27/97/16/194279716.db2.gz PCJOLMSSGLJMFB-UHFFFAOYSA-N 0 0 475.445 5.933 50 30 JKEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccccc1F ZINC000003322713 194281336 /nfs/dbraw/zinc/28/13/36/194281336.db2.gz KQBJHYSUXPNTLQ-AWEZNQCLSA-N 0 0 467.595 5.059 50 30 JKEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C ZINC000003324785 194282367 /nfs/dbraw/zinc/28/23/67/194282367.db2.gz RZCQBYHEWGAITG-KDOFPFPSSA-N 0 0 482.635 5.076 50 30 JKEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C ZINC000003324789 194282434 /nfs/dbraw/zinc/28/24/34/194282434.db2.gz RZCQBYHEWGAITG-KBXCAEBGSA-N 0 0 482.635 5.076 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(CC)c1cccc2ccccc21 ZINC000003347167 194293818 /nfs/dbraw/zinc/29/38/18/194293818.db2.gz MBGUSLBDLVOTKE-UHFFFAOYSA-N 0 0 486.641 5.904 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Cc3cccs3)n1C1CCCCC1)CCC2 ZINC000003347386 194293939 /nfs/dbraw/zinc/29/39/39/194293939.db2.gz QIUCVVGAQUZLKG-UHFFFAOYSA-N 0 0 483.688 5.588 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)c1 ZINC000003340978 194290492 /nfs/dbraw/zinc/29/04/92/194290492.db2.gz QNJJRIBEGNHNEO-UHFFFAOYSA-N 0 0 474.611 5.307 50 30 JKEARN N#Cc1ccc(CSc2nnc(NC(=O)COc3ccc(-c4ccccc4)cc3)s2)cc1 ZINC000003341491 194290787 /nfs/dbraw/zinc/29/07/87/194290787.db2.gz ALVLVJCMGXVZNX-UHFFFAOYSA-N 0 0 458.568 5.387 50 30 JKEARN N#Cc1c(NC(=O)CSc2nc3ccccc3o2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003357975 194298731 /nfs/dbraw/zinc/29/87/31/194298731.db2.gz OHEUBDUTVDEAHO-UHFFFAOYSA-N 0 0 451.507 6.357 50 30 JKEARN C[C@H]1CCc2c(sc3nc(SCC#N)n(-c4ccc(Cl)c(C(F)(F)F)c4)c(=O)c23)C1 ZINC000003359922 194299901 /nfs/dbraw/zinc/29/99/01/194299901.db2.gz MGMJINICLZKCMS-JTQLQIEISA-N 0 0 469.941 5.860 50 30 JKEARN COc1ccc(CC(C#N)(Cc2ccc(OC)c(F)c2)C(=O)Nc2ccc(F)cc2F)cc1F ZINC000003362058 194301164 /nfs/dbraw/zinc/30/11/64/194301164.db2.gz NXJZYFJOEHQMGC-UHFFFAOYSA-N 0 0 472.438 5.194 50 30 JKEARN CC[C@@H](C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(C#N)c3)c3ccccc3n2)cc1 ZINC000003365818 194303315 /nfs/dbraw/zinc/30/33/15/194303315.db2.gz JYBJAEXZFKOUCN-LJQANCHMSA-N 0 0 463.537 6.082 50 30 JKEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1csc(Nc2ccc(C)cc2)n1 ZINC000003366956 194303735 /nfs/dbraw/zinc/30/37/35/194303735.db2.gz GUZDIDVHIYDUEO-UHFFFAOYSA-N 0 0 479.631 5.853 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc21 ZINC000003368517 194304531 /nfs/dbraw/zinc/30/45/31/194304531.db2.gz QMMBPOSMLPAGMT-UHFFFAOYSA-N 0 0 479.598 6.822 50 30 JKEARN O=S(=O)(/N=C(\Sc1nc2ccccc2s1)c1ccccc1)c1ccc(Br)cc1 ZINC000003377142 194308193 /nfs/dbraw/zinc/30/81/93/194308193.db2.gz UVZRSJYKMQVAAL-NMWGTECJSA-N 0 0 489.441 5.987 50 30 JKEARN C=CCNc1nnc(SCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)s1 ZINC000003401426 194312945 /nfs/dbraw/zinc/31/29/45/194312945.db2.gz WSAPBKXVWBBEQQ-UHFFFAOYSA-N 0 0 493.536 5.138 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003404226 194313335 /nfs/dbraw/zinc/31/33/35/194313335.db2.gz IJFGZVLGDVAQRR-UHFFFAOYSA-N 0 0 493.566 5.378 50 30 JKEARN Cc1cc(C)c(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1C ZINC000003412661 194316328 /nfs/dbraw/zinc/31/63/28/194316328.db2.gz GIFIZUQPCYWXLZ-UHFFFAOYSA-N 0 0 464.525 5.132 50 30 JKEARN C=CCN(C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000003426203 194320160 /nfs/dbraw/zinc/32/01/60/194320160.db2.gz WEIDJCIEOPTCPI-UHFFFAOYSA-N 0 0 471.582 5.173 50 30 JKEARN Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000003430513 194321861 /nfs/dbraw/zinc/32/18/61/194321861.db2.gz ZFRFTQABCLSVRW-UHFFFAOYSA-N 0 0 469.635 6.779 50 30 JKEARN N#Cc1c(SCC(=O)NCc2cccs2)nc(-c2ccccc2Cl)c2c1CCCC2 ZINC000003447737 194327725 /nfs/dbraw/zinc/32/77/25/194327725.db2.gz CNIDACAQRSUZSM-UHFFFAOYSA-N 0 0 454.020 5.622 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000003420603 194318709 /nfs/dbraw/zinc/31/87/09/194318709.db2.gz BRFGOEPTVSSIFH-GUDVDZBRSA-N 0 0 480.703 6.066 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)c1C#N ZINC000003629440 194343852 /nfs/dbraw/zinc/34/38/52/194343852.db2.gz AWKKYKLDMRJZKF-UHFFFAOYSA-N 0 0 485.491 5.480 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(CCC#N)c4)cc3n2)cc1OC ZINC000003629784 194344055 /nfs/dbraw/zinc/34/40/55/194344055.db2.gz WADXZYUXPUOWFS-UHFFFAOYSA-N 0 0 495.461 5.141 50 30 JKEARN Cc1cccc(C)c1-n1c2nc(SCC#N)n(-c3c(C)cccc3C)c(=O)c2sc1=S ZINC000003629947 194344122 /nfs/dbraw/zinc/34/41/22/194344122.db2.gz MMZVHAFKCFTSSA-UHFFFAOYSA-N 0 0 464.641 5.817 50 30 JKEARN Cc1cccc(C)c1-n1c2nc(SCC#N)n(-c3cccc(Cl)c3)c(=O)c2sc1=S ZINC000003629878 194344124 /nfs/dbraw/zinc/34/41/24/194344124.db2.gz BKVNUWZYKNHWON-UHFFFAOYSA-N 0 0 471.032 5.853 50 30 JKEARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C#N ZINC000003533862 194335824 /nfs/dbraw/zinc/33/58/24/194335824.db2.gz YEMAFXWOHWEQMX-HNNXBMFYSA-N 0 0 494.498 5.395 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000003633793 194344872 /nfs/dbraw/zinc/34/48/72/194344872.db2.gz KXRIUYQGSQUYKB-HEIROHQZSA-N 0 0 489.571 6.841 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000003633794 194344880 /nfs/dbraw/zinc/34/48/80/194344880.db2.gz KXRIUYQGSQUYKB-JIYROHSKSA-N 0 0 489.571 6.841 50 30 JKEARN CCCCCCCC(=O)Oc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC ZINC000003633731 194344974 /nfs/dbraw/zinc/34/49/74/194344974.db2.gz QZPGQIOSOBLRBQ-WJOKGBTCSA-N 0 0 498.623 7.183 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000003656485 194353546 /nfs/dbraw/zinc/35/35/46/194353546.db2.gz DDIKEZSUMFQMDG-AREMUKBSSA-N 0 0 485.511 5.293 50 30 JKEARN CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1 ZINC000003658127 194354510 /nfs/dbraw/zinc/35/45/10/194354510.db2.gz CDIBGMJAKZUSMU-OCSSWDANSA-N 0 0 499.408 8.565 50 30 JKEARN CCOc1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)SC2=O)cc1 ZINC000003663540 194356075 /nfs/dbraw/zinc/35/60/75/194356075.db2.gz QRDQPPBRPJREAV-CXUHLZMHSA-N 0 0 469.731 5.404 50 30 JKEARN CCCCNC(=O)CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1 ZINC000003663994 194356103 /nfs/dbraw/zinc/35/61/03/194356103.db2.gz PRJOGWCAOSRRQR-FSJBWODESA-N 0 0 462.438 5.818 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(OC(=O)c2ccccc2)cc1 ZINC000003663822 194356122 /nfs/dbraw/zinc/35/61/22/194356122.db2.gz KZCQLTYWALXTCR-SSEXGKCCSA-N 0 0 473.572 7.369 50 30 JKEARN CCCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003633823 194345252 /nfs/dbraw/zinc/34/52/52/194345252.db2.gz SWUBBMOFRMAOSP-SSEXGKCCSA-N 0 0 483.608 7.254 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccccc1OC(=O)c1ccccc1 ZINC000003664256 194356303 /nfs/dbraw/zinc/35/63/03/194356303.db2.gz HBLGETGERIVNPQ-SSEXGKCCSA-N 0 0 473.572 7.369 50 30 JKEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(C(F)(F)F)c5)o4)c(=O)n3n2)cc1 ZINC000003651163 194350051 /nfs/dbraw/zinc/35/00/51/194350051.db2.gz YCKDTIXZBRGFSS-STZFKDTASA-N 0 0 495.482 5.209 50 30 JKEARN CCc1c(C#N)c(SCC(=O)Nc2nsc(-c3ccc(C)cc3)n2)nc2c1C(=O)CC(C)(C)C2 ZINC000003655235 194352107 /nfs/dbraw/zinc/35/21/07/194352107.db2.gz ZQWUQAUIRQMIIG-UHFFFAOYSA-N 0 0 491.642 5.229 50 30 JKEARN N#Cc1ccccc1COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1 ZINC000003771278 194361219 /nfs/dbraw/zinc/36/12/19/194361219.db2.gz ROMRUYPFXDEUIW-VTNSRFBWSA-N 0 0 495.604 6.351 50 30 JKEARN CC(C)SC(=S)Sc1nc(Cl)c(C#N)c(SC(=S)SC(C)C)c1Cl ZINC000003770986 194361240 /nfs/dbraw/zinc/36/12/40/194361240.db2.gz IAWNTBDVKMJLOE-UHFFFAOYSA-N 0 0 473.588 7.297 50 30 JKEARN CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1Cl ZINC000003666344 194356882 /nfs/dbraw/zinc/35/68/82/194356882.db2.gz UROPFERYLGCVLX-IPPBACCNSA-N 0 0 485.436 7.534 50 30 JKEARN O=C1SC(c2cc(I)ccc2Cl)=N/C1=C/c1cccc(Cl)c1 ZINC000003666711 194356910 /nfs/dbraw/zinc/35/69/10/194356910.db2.gz XICNYYWMJCGCBP-VGOFMYFVSA-N 0 0 460.123 5.659 50 30 JKEARN COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000003666722 194356992 /nfs/dbraw/zinc/35/69/92/194356992.db2.gz KZTHAXPIIOBODW-HXUWFJFHSA-N 0 0 499.380 5.179 50 30 JKEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1 ZINC000003666751 194357220 /nfs/dbraw/zinc/35/72/20/194357220.db2.gz RQUPJMDGYNDCNA-PCLIKHOPSA-N 0 0 483.546 5.006 50 30 JKEARN COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000003666723 194357233 /nfs/dbraw/zinc/35/72/33/194357233.db2.gz KZTHAXPIIOBODW-FQEVSTJZSA-N 0 0 499.380 5.179 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000004168465 194382461 /nfs/dbraw/zinc/38/24/61/194382461.db2.gz MQJOPPJZHZSNRN-QFIPXVFZSA-N 0 0 451.364 5.364 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004045721 194372102 /nfs/dbraw/zinc/37/21/02/194372102.db2.gz LDHMAJRJMNQAQO-MHZLTWQESA-N 0 0 474.601 5.123 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004046047 194372145 /nfs/dbraw/zinc/37/21/45/194372145.db2.gz MCTTYEBARBFLOY-NDEPHWFRSA-N 0 0 483.568 5.894 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004046320 194372151 /nfs/dbraw/zinc/37/21/51/194372151.db2.gz YVRVHYUMVLEKKZ-NDEPHWFRSA-N 0 0 486.656 5.923 50 30 JKEARN C[C@@H](Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1 ZINC000004046350 194372186 /nfs/dbraw/zinc/37/21/86/194372186.db2.gz HJOUYAGZEZVNAE-MRXNPFEDSA-N 0 0 494.458 6.800 50 30 JKEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(C)cc1 ZINC000004047776 194372378 /nfs/dbraw/zinc/37/23/78/194372378.db2.gz DWZMJZAWSIPDOF-BHGWPJFGSA-N 0 0 471.311 5.094 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1 ZINC000004047623 194372471 /nfs/dbraw/zinc/37/24/71/194372471.db2.gz QZGXPDVTQHHTCZ-YHAMSUFESA-N 0 0 465.380 6.982 50 30 JKEARN Cc1c(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1Cc1ccc(Br)cc1 ZINC000004048013 194372706 /nfs/dbraw/zinc/37/27/06/194372706.db2.gz QSFNISSINWWVQX-DHRITJCHSA-N 0 0 464.323 5.510 50 30 JKEARN O=[N+]([O-])c1ccc(N=NCc2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)nc1 ZINC000004048020 194372723 /nfs/dbraw/zinc/37/27/23/194372723.db2.gz HECQSXXXKWTKCQ-PGGKNCGUSA-N 0 0 496.148 6.084 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000004048058 194372788 /nfs/dbraw/zinc/37/27/88/194372788.db2.gz XGPYNBRLHXTBEX-KCWXNJEJSA-N 0 0 454.570 6.464 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000004048060 194372803 /nfs/dbraw/zinc/37/28/03/194372803.db2.gz XGPYNBRLHXTBEX-ONOMSOESSA-N 0 0 454.570 6.464 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004061341 194373829 /nfs/dbraw/zinc/37/38/29/194373829.db2.gz IISXYKGMCCHLJH-RUZDIDTESA-N 0 0 467.606 5.574 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000004065035 194374008 /nfs/dbraw/zinc/37/40/08/194374008.db2.gz UKRKJPBKQJBGPZ-KDYSTLNUSA-N 0 0 475.585 5.407 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)cc1 ZINC000004064999 194374071 /nfs/dbraw/zinc/37/40/71/194374071.db2.gz OYTYIPZCTOOVHO-MYUZEXMDSA-N 0 0 456.542 5.692 50 30 JKEARN CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1C1CCCCC1 ZINC000004065395 194374205 /nfs/dbraw/zinc/37/42/05/194374205.db2.gz JLEYCPRORSGNOA-YXDHUCFLSA-N 0 0 489.670 6.297 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004065524 194374238 /nfs/dbraw/zinc/37/42/38/194374238.db2.gz BOLKPGNUAUBCNB-DWACAAAGSA-N 0 0 471.597 5.933 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000004065535 194374303 /nfs/dbraw/zinc/37/43/03/194374303.db2.gz BOLKPGNUAUBCNB-SKCUWOTOSA-N 0 0 471.597 5.933 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000004066962 194374551 /nfs/dbraw/zinc/37/45/51/194374551.db2.gz UIUNCPPPQSXNRA-PDDLMNHVSA-N 0 0 477.604 6.354 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000004067502 194374557 /nfs/dbraw/zinc/37/45/57/194374557.db2.gz QYBGQORRBVUCPB-AFMDSPMNSA-N 0 0 496.003 5.672 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004067187 194374575 /nfs/dbraw/zinc/37/45/75/194374575.db2.gz KDEXRJJCCMABDU-MHZLTWQESA-N 0 0 473.613 5.865 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004067266 194374594 /nfs/dbraw/zinc/37/45/94/194374594.db2.gz UPGAMFYXRCJARN-AREMUKBSSA-N 0 0 459.586 5.475 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004067188 194374610 /nfs/dbraw/zinc/37/46/10/194374610.db2.gz KDEXRJJCCMABDU-HHHXNRCGSA-N 0 0 473.613 5.865 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004067602 194374785 /nfs/dbraw/zinc/37/47/85/194374785.db2.gz IKEDDKWGVRGGLI-IQGLISFBSA-N 0 0 465.977 5.663 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2 ZINC000004078047 194375501 /nfs/dbraw/zinc/37/55/01/194375501.db2.gz BZQIHFFZGNWTKN-IVCQMTBJSA-N 0 0 469.799 7.626 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(Cl)cccc2Cl)cc1 ZINC000004080513 194375728 /nfs/dbraw/zinc/37/57/28/194375728.db2.gz XHVLEHMTUKFUMG-AKJBCIBTSA-N 0 0 465.380 6.982 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(Cl)cccc2Cl)cc1 ZINC000004080518 194375847 /nfs/dbraw/zinc/37/58/47/194375847.db2.gz XHVLEHMTUKFUMG-YHAMSUFESA-N 0 0 465.380 6.982 50 30 JKEARN CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 ZINC000004080336 194375851 /nfs/dbraw/zinc/37/58/51/194375851.db2.gz CCNZIOUKGHPZEF-DFXYEROKSA-N 0 0 468.597 6.854 50 30 JKEARN CCOc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC ZINC000004082242 194375967 /nfs/dbraw/zinc/37/59/67/194375967.db2.gz VSYGMRDALMBHGZ-DEOSSOPVSA-N 0 0 499.449 6.695 50 30 JKEARN CCOc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC ZINC000004082240 194375986 /nfs/dbraw/zinc/37/59/86/194375986.db2.gz VSYGMRDALMBHGZ-XMMPIXPASA-N 0 0 499.449 6.695 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2 ZINC000004082182 194375990 /nfs/dbraw/zinc/37/59/90/194375990.db2.gz LOINZOKSWCQRLX-ZOYWYXQUSA-N 0 0 472.588 7.245 50 30 JKEARN CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 ZINC000004082823 194375993 /nfs/dbraw/zinc/37/59/93/194375993.db2.gz XBFJCGNIGDUVKW-UKPGIYTDSA-N 0 0 498.623 6.862 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1N2 ZINC000004082005 194375999 /nfs/dbraw/zinc/37/59/99/194375999.db2.gz RNRGBZHBFSLLLG-NLGDKJDOSA-N 0 0 472.588 7.245 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2 ZINC000004082186 194376037 /nfs/dbraw/zinc/37/60/37/194376037.db2.gz LOINZOKSWCQRLX-GOXGLGGOSA-N 0 0 472.588 7.245 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1 ZINC000004081917 194376050 /nfs/dbraw/zinc/37/60/50/194376050.db2.gz KPACNFFWOQBDGQ-WXTAPIANSA-N 0 0 480.486 6.573 50 30 JKEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12 ZINC000004083578 194376281 /nfs/dbraw/zinc/37/62/81/194376281.db2.gz WDLKAIWGJAOVAE-YDZHTSKRSA-N 0 0 472.501 5.629 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)c(Cl)c2)cc1OC ZINC000004083653 194376287 /nfs/dbraw/zinc/37/62/87/194376287.db2.gz HYNFUZRDUBKOIQ-XGCWNURASA-N 0 0 495.406 6.990 50 30 JKEARN COc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC ZINC000004110520 194379360 /nfs/dbraw/zinc/37/93/60/194379360.db2.gz WNRPXUVZAKVTPL-SOKVYYICSA-N 0 0 488.540 5.226 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000004177975 194383034 /nfs/dbraw/zinc/38/30/34/194383034.db2.gz QAANDYPHGAULJT-UZTOHYMASA-N 0 0 450.494 6.087 50 30 JKEARN COc1cccc(CN=NC(=S)Nc2ccccc2)c1OCc1ccc(Br)cc1 ZINC000004136688 194380921 /nfs/dbraw/zinc/38/09/21/194380921.db2.gz GATVAOXCBKLBQN-ZVHZXABRSA-N 0 0 470.392 5.769 50 30 JKEARN C=CCNC(=S)N=NCc1ccc(OCc2c(Cl)ccc(Cl)c2Cl)c(OC)c1 ZINC000004136409 194380924 /nfs/dbraw/zinc/38/09/24/194380924.db2.gz AKYZAACINOKKPL-YSURURNPSA-N 0 0 458.798 5.630 50 30 JKEARN COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cc(OC)cc(OC)c2)cc1 ZINC000004184104 194383556 /nfs/dbraw/zinc/38/35/56/194383556.db2.gz NRPFKEOYTVNLAM-UHFFFAOYSA-N 0 0 458.543 5.124 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccs2)cc(OC)c1OC ZINC000004199752 194384276 /nfs/dbraw/zinc/38/42/76/194384276.db2.gz DIESHLONXGYQBO-SGANQWHYSA-N 0 0 462.571 5.753 50 30 JKEARN CC(C)(C)C1C/C(=C\c2c(Cl)cccc2Cl)C(=O)/C(=C/c2c(Cl)cccc2Cl)C1 ZINC000004547726 194391852 /nfs/dbraw/zinc/39/18/52/194391852.db2.gz QGNFPSHZVDMGHV-QUMQEAAQSA-N 0 0 468.251 8.792 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC=C2C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)c([N+](=O)[O-])c1 ZINC000004552031 194391905 /nfs/dbraw/zinc/39/19/05/194391905.db2.gz QFQDGYYMPCCKEZ-LYAXJZIPSA-N 0 0 492.491 6.537 50 30 JKEARN COc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000004547734 194391967 /nfs/dbraw/zinc/39/19/67/194391967.db2.gz IKJXCHBPKYXHEG-ZIOPAAQOSA-N 0 0 450.575 6.213 50 30 JKEARN COc1ccc(/C=C\C(=O)c2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)cc1OC ZINC000004552148 194391979 /nfs/dbraw/zinc/39/19/79/194391979.db2.gz JXSDXOKGOJNLOE-WQLSENKSSA-N 0 0 456.454 5.017 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(Br)ccc1F ZINC000004617422 194392635 /nfs/dbraw/zinc/39/26/35/194392635.db2.gz AITRKWKKHANSIN-ZSEKCTLFSA-N 0 0 490.394 5.574 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000004635669 194392752 /nfs/dbraw/zinc/39/27/52/194392752.db2.gz SDCUHIQYUYMYGL-QFIPXVFZSA-N 0 0 456.920 5.861 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004635736 194392773 /nfs/dbraw/zinc/39/27/73/194392773.db2.gz XWSSYGVNVWBDAR-JOCHJYFZSA-N 0 0 490.909 5.974 50 30 JKEARN Cc1ccccc1[C@H]1C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)=C(C)NC2=C1C(=O)CCC2 ZINC000004635750 194392842 /nfs/dbraw/zinc/39/28/42/194392842.db2.gz FIPOYEIFKZLLTG-QFIPXVFZSA-N 0 0 474.910 6.274 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000004636826 194392894 /nfs/dbraw/zinc/39/28/94/194392894.db2.gz PKKHMCPDQSLQQU-KPURRNSFSA-N 0 0 495.598 5.892 50 30 JKEARN CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000004637395 194393243 /nfs/dbraw/zinc/39/32/43/194393243.db2.gz HEEVBMIOUFQNJI-AREMUKBSSA-N 0 0 486.518 6.364 50 30 JKEARN O=C1C=C2C(=N[C@]34CCCC[C@@H]3[C@@H](c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 ZINC000005940320 194408924 /nfs/dbraw/zinc/40/89/24/194408924.db2.gz IXGQAFZANVLSEL-DPJKJRSDSA-N 0 0 468.600 6.913 50 30 JKEARN CCCc1cc(=O)[nH]c(NN=Cc2ccc(OCc3c(Cl)ccc(Cl)c3Cl)c(OC)c2)n1 ZINC000006143450 194414406 /nfs/dbraw/zinc/41/44/06/194414406.db2.gz ODRQFSKKWCWAKA-KBKYJPHKSA-N 0 0 495.794 5.716 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000006197041 194420359 /nfs/dbraw/zinc/42/03/59/194420359.db2.gz MECLGBRZOKGECQ-JCOAXYOVSA-N 0 0 490.559 6.236 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000006459017 194427916 /nfs/dbraw/zinc/42/79/16/194427916.db2.gz QDOWIUVNSRXKBY-SANMLTNESA-N 0 0 483.520 5.271 50 30 JKEARN CSC1=N/C(=N/c2ccc(C)c(Br)c2)C2(CCCCC2)N1c1cccc(Cl)c1 ZINC000008387275 194439820 /nfs/dbraw/zinc/43/98/20/194439820.db2.gz DZMHYWZLFPRAOD-LKUDQCMESA-N 0 0 476.871 7.383 50 30 JKEARN Cc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(C)c1O ZINC000008432389 194445533 /nfs/dbraw/zinc/44/55/33/194445533.db2.gz SXENOEYWRRQIIY-HHHXNRCGSA-N 0 0 466.581 6.462 50 30 JKEARN Cc1cc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)c([N+](=O)[O-])cc1C ZINC000008403515 194442409 /nfs/dbraw/zinc/44/24/09/194442409.db2.gz GBSYTXIWEUXAKF-PMERELPUSA-N 0 0 492.575 7.934 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000008405745 194442417 /nfs/dbraw/zinc/44/24/17/194442417.db2.gz AYYMSPRRVUVOLN-OAQYLSRUSA-N 0 0 495.963 5.229 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)c(C)c1 ZINC000008406051 194442524 /nfs/dbraw/zinc/44/25/24/194442524.db2.gz DNEJWNBAYMREGU-UHFFFAOYSA-N 0 0 455.608 6.696 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000008415209 194443083 /nfs/dbraw/zinc/44/30/83/194443083.db2.gz FVMXPUJLVRCDOH-HSZRJFAPSA-N 0 0 498.501 5.677 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCC ZINC000008426373 194443767 /nfs/dbraw/zinc/44/37/67/194443767.db2.gz NFIYBHPFOZYAKV-UHFFFAOYSA-N 0 0 450.693 6.017 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OCC)c(OCC)c2)C1=O ZINC000008438430 194447089 /nfs/dbraw/zinc/44/70/89/194447089.db2.gz OZHIYEODNKECOD-JWGURIENSA-N 0 0 483.586 5.426 50 30 JKEARN Cn1c2ccccc2c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1-c1ccccc1 ZINC000008438421 194447174 /nfs/dbraw/zinc/44/71/74/194447174.db2.gz BFDNQHGNRKUPAO-YTTGMZPUSA-N 0 0 482.627 8.308 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000008440115 194448146 /nfs/dbraw/zinc/44/81/46/194448146.db2.gz RVSVIMCBUBREHN-IDISGSTGSA-N 0 0 465.553 5.091 50 30 JKEARN Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)c1C#N ZINC000008441122 194448650 /nfs/dbraw/zinc/44/86/50/194448650.db2.gz RMNRFRUZHMILRO-UHFFFAOYSA-N 0 0 491.660 7.624 50 30 JKEARN COC(=O)C1=C(SCCc2ccccc2)SC(=C2C(=O)CC(c3ccccc3)CC2=O)S1 ZINC000008453549 194452547 /nfs/dbraw/zinc/45/25/47/194452547.db2.gz ILLAAZGUQHKHKV-UHFFFAOYSA-N 0 0 482.648 5.712 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccccc1Cl ZINC000008456258 194453937 /nfs/dbraw/zinc/45/39/37/194453937.db2.gz AUDNKXJCAIEJIG-SANMLTNESA-N 0 0 456.973 6.797 50 30 JKEARN COc1ccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)n[nH]2)cc1 ZINC000009235404 194621616 /nfs/dbraw/zinc/62/16/16/194621616.db2.gz MPDREJANVMTVMH-OAHLLOKOSA-N 0 0 481.647 5.295 50 30 JKEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2cccs2)nnc1-c1cccs1 ZINC000009257064 194641257 /nfs/dbraw/zinc/64/12/57/194641257.db2.gz NMMYXKRXQUZMHP-UHFFFAOYSA-N 0 0 482.660 5.157 50 30 JKEARN Cc1ccc(Cn2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nc3ccccc3c2=O)cc1 ZINC000009283603 194658036 /nfs/dbraw/zinc/65/80/36/194658036.db2.gz CHULNZWITDNOIK-UHFFFAOYSA-N 0 0 474.973 5.009 50 30 JKEARN Cc1cc(C)c(C(=O)Nc2ccccc2)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000009250007 194632286 /nfs/dbraw/zinc/63/22/86/194632286.db2.gz ZFAINJMGDTYHBQ-UHFFFAOYSA-N 0 0 476.627 5.494 50 30 JKEARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2Sc2ccccc2C#N)c1 ZINC000009349395 194707377 /nfs/dbraw/zinc/70/73/77/194707377.db2.gz VYWUFZDVZBJCMW-UHFFFAOYSA-N 0 0 499.617 5.787 50 30 JKEARN CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000009601034 194803217 /nfs/dbraw/zinc/80/32/17/194803217.db2.gz KGWWJJXUJTVNQT-JPZYQRIQSA-N 0 0 461.561 7.011 50 30 JKEARN COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)no2)cc1OC ZINC000009597857 194797080 /nfs/dbraw/zinc/79/70/80/194797080.db2.gz UMKINZOUMDMQSC-OAHLLOKOSA-N 0 0 465.575 5.695 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000009635831 194839210 /nfs/dbraw/zinc/83/92/10/194839210.db2.gz VYDGABXILLTDJM-DWXRJYCRSA-N 0 0 477.626 5.994 50 30 JKEARN CCc1cccc(CC)c1-n1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nnc1-c1cccnc1 ZINC000009634046 194835071 /nfs/dbraw/zinc/83/50/71/194835071.db2.gz PHMXEDMBTZZQOL-FQEVSTJZSA-N 0 0 488.642 5.188 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccccc3)cs2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000009660208 194855296 /nfs/dbraw/zinc/85/52/96/194855296.db2.gz IODNONXLXNLWAR-UVHMKAGCSA-N 0 0 498.391 6.791 50 30 JKEARN C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727909 194925280 /nfs/dbraw/zinc/92/52/80/194925280.db2.gz XOEZURKWWLZNHC-HNNXBMFYSA-N 0 0 463.632 5.466 50 30 JKEARN CCc1cc(SCC(=O)Nc2ccccc2C(F)(F)F)n2c3ccccc3nc2c1C#N ZINC000009730262 194928113 /nfs/dbraw/zinc/92/81/13/194928113.db2.gz VNAKNMUGZOJSFO-UHFFFAOYSA-N 0 0 454.477 5.671 50 30 JKEARN O=c1oc2ccc(Br)cc2cc1-c1cnc(N=NCc2cccc(Cl)c2)s1 ZINC000009730563 194929079 /nfs/dbraw/zinc/92/90/79/194929079.db2.gz YFAOCINGIWGCMP-NUGSKGIGSA-N 0 0 460.740 5.778 50 30 JKEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)nnc1-c1ccoc1C ZINC000009834948 194985832 /nfs/dbraw/zinc/98/58/32/194985832.db2.gz BCXCZXGTDCAGBH-UHFFFAOYSA-N 0 0 466.611 5.392 50 30 JKEARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccccc2C#N)c(Br)c1 ZINC000009846165 194989902 /nfs/dbraw/zinc/98/99/02/194989902.db2.gz IDXCRPZFNLURQB-XKZIYDEJSA-N 0 0 472.342 5.706 50 30 JKEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 ZINC000009963723 195040488 /nfs/dbraw/zinc/04/04/88/195040488.db2.gz PZNPRLATQCCUBH-UHFFFAOYSA-N 0 0 459.962 5.249 50 30 JKEARN O=C(OC(c1ccccc1)=C1CCC[C@@H](Sc2ccccc2[N+](=O)[O-])C1=O)c1ccccc1 ZINC000012599467 195044804 /nfs/dbraw/zinc/04/48/04/195044804.db2.gz ZYQYSMCGCBPNAP-JHZJBCQPSA-N 0 0 459.523 6.077 50 30 JKEARN Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@@H](c1ccc(C(C)(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012600183 195045647 /nfs/dbraw/zinc/04/56/47/195045647.db2.gz CPKBAZVTPYNXPZ-XMMPIXPASA-N 0 0 469.633 6.086 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)nnc1-c1ccccc1 ZINC000012602391 195047537 /nfs/dbraw/zinc/04/75/37/195047537.db2.gz QQAKSVMMTPDDPU-UHFFFAOYSA-N 0 0 474.605 5.906 50 30 JKEARN COc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cccs1 ZINC000012607994 195052577 /nfs/dbraw/zinc/05/25/77/195052577.db2.gz NQZTXSFENFZINE-UHFFFAOYSA-N 0 0 475.599 5.043 50 30 JKEARN CC[C@@H](C)CCCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000012617691 195055755 /nfs/dbraw/zinc/05/57/55/195055755.db2.gz ZPOJMHZHUJAOLF-OAQYLSRUSA-N 0 0 476.646 5.652 50 30 JKEARN COc1cc(C(=O)/C(=C\c2c[nH]c3ccccc23)c2nc3ccccc3o2)cc(OC)c1OC ZINC000012619767 195056339 /nfs/dbraw/zinc/05/63/39/195056339.db2.gz DGNDAJHMXYAERJ-XDHOZWIPSA-N 0 0 454.482 5.758 50 30 JKEARN CC[C@]1(C)Cc2c(C#N)c(NC(=S)Nc3sc4c(c3C#N)C[C@](C)(CC)OC4)sc2CO1 ZINC000012650142 195075536 /nfs/dbraw/zinc/07/55/36/195075536.db2.gz LCFDOBLTZSKOPX-ZRZAMGCNSA-N 0 0 486.688 5.845 50 30 JKEARN O=C(c1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000012652114 195076373 /nfs/dbraw/zinc/07/63/73/195076373.db2.gz YLKWBLBOEIIOGO-VWLOTQADSA-N 0 0 463.364 6.814 50 30 JKEARN O=C(c1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000012652116 195076439 /nfs/dbraw/zinc/07/64/39/195076439.db2.gz YLKWBLBOEIIOGO-RUZDIDTESA-N 0 0 463.364 6.814 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1cccc2ccccc21 ZINC000012652210 195076546 /nfs/dbraw/zinc/07/65/46/195076546.db2.gz MLLWZZKKFFTCBH-SSEXGKCCSA-N 0 0 474.560 6.669 50 30 JKEARN O=C(Cc1cccs1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000012652357 195076734 /nfs/dbraw/zinc/07/67/34/195076734.db2.gz QBNYWBCBRIYEDY-ACSYHNTCSA-N 0 0 480.589 6.484 50 30 JKEARN O=C(c1ccco1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000012652292 195076754 /nfs/dbraw/zinc/07/67/54/195076754.db2.gz TWVMTKPJRZUAKB-DNOBIOAJSA-N 0 0 484.939 6.740 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000012652307 195076797 /nfs/dbraw/zinc/07/67/97/195076797.db2.gz NMCGRKVSDVXERR-QYBDOPJKSA-N 0 0 475.976 6.427 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1OC ZINC000012652449 195076832 /nfs/dbraw/zinc/07/68/32/195076832.db2.gz CPBMROYYKZBPEP-XRHLQHRESA-N 0 0 471.557 5.782 50 30 JKEARN O=C(CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 ZINC000012631680 195063751 /nfs/dbraw/zinc/06/37/51/195063751.db2.gz DMBQCQDTTKTBSE-FXFSXJFASA-N 0 0 480.387 5.614 50 30 JKEARN CCc1cc(C(=O)OC)c(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)s1 ZINC000012636096 195067632 /nfs/dbraw/zinc/06/76/32/195067632.db2.gz FLYKHZWACCCHKH-RMBMZXQHSA-N 0 0 493.610 5.262 50 30 JKEARN CC(C)=CCCC1=CC[C@@H](/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)[C@@H](C)C1 ZINC000012660099 195079779 /nfs/dbraw/zinc/07/97/79/195079779.db2.gz GYWGPHKZANOTEQ-IAJSDHNGSA-N 0 0 467.411 6.193 50 30 biogenic JKEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 ZINC000012661268 195081023 /nfs/dbraw/zinc/08/10/23/195081023.db2.gz MZBVEIDYCNWRKM-KYCDKNPQSA-N 0 0 477.645 6.436 50 30 biogenic JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(C)cc2)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000012661486 195081048 /nfs/dbraw/zinc/08/10/48/195081048.db2.gz XADHPAWCHQIXFS-URGPHPNLSA-N 0 0 486.524 5.187 50 30 biogenic JKEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3csc(-c4ccc(Cl)cc4)n3)c12 ZINC000012681224 195084414 /nfs/dbraw/zinc/08/44/14/195084414.db2.gz ZCNYJYJTVQBKKF-OUKQBFOZSA-N 0 0 458.974 6.456 50 30 JKEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3Cl)c12 ZINC000012686938 195086219 /nfs/dbraw/zinc/08/62/19/195086219.db2.gz LVWOBRJIQYHMMM-BUHFOSPRSA-N 0 0 473.939 5.966 50 30 JKEARN O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@]1(O)O[C@@H]2c1ccccc1 ZINC000012657150 195078356 /nfs/dbraw/zinc/07/83/56/195078356.db2.gz XZZPIAIYKCQMDS-ZDDXEENPSA-N 0 0 468.637 7.186 50 30 biogenic JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]54C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000012658325 195078579 /nfs/dbraw/zinc/07/85/79/195078579.db2.gz PNXIHWXLABLWJD-PKZFYQATSA-N 0 0 482.705 6.421 50 30 biogenic,in-vitro JKEARN C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000012745740 195102374 /nfs/dbraw/zinc/10/23/74/195102374.db2.gz GFJAOKFHZSVLIS-NSHDSACASA-N 0 0 487.031 5.368 50 30 JKEARN COc1cc(CCNC(=O)c2ccccc2Sc2ccccc2C#N)ccc1OC(F)F ZINC000012759181 195109825 /nfs/dbraw/zinc/10/98/25/195109825.db2.gz BFCKVYBYUWJFNP-UHFFFAOYSA-N 0 0 454.498 5.292 50 30 JKEARN CCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1cccc(C)c1 ZINC000012768432 195115890 /nfs/dbraw/zinc/11/58/90/195115890.db2.gz BIASOZRTSSSAQD-UHFFFAOYSA-N 0 0 488.617 5.326 50 30 JKEARN C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000012778110 195122571 /nfs/dbraw/zinc/12/25/71/195122571.db2.gz MFGJXNOHNYPXRQ-ZDUSSCGKSA-N 0 0 499.379 5.336 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)C(c2ccccc2)c2ccccc2)c1C#N ZINC000012800518 195138963 /nfs/dbraw/zinc/13/89/63/195138963.db2.gz CUBQMSHCQXSHSZ-UHFFFAOYSA-N 0 0 452.558 5.278 50 30 JKEARN C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1ccc2c(c1)CCCC2 ZINC000012805362 195141257 /nfs/dbraw/zinc/14/12/57/195141257.db2.gz SGAYZDSHAGTCJM-LJQANCHMSA-N 0 0 494.620 5.106 50 30 JKEARN COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCC5)c3N2)cc1 ZINC000012847754 195153178 /nfs/dbraw/zinc/15/31/78/195153178.db2.gz RVLGBTZAZJAPMG-IEBWSBKVSA-N 0 0 487.507 5.226 50 30 JKEARN COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCC4)c2N1 ZINC000012848352 195153399 /nfs/dbraw/zinc/15/33/99/195153399.db2.gz ZUILROLVKKEWCW-LPHOPBHVSA-N 0 0 487.507 5.226 50 30 JKEARN COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCC4)c2N1 ZINC000012848368 195153489 /nfs/dbraw/zinc/15/34/89/195153489.db2.gz ZUILROLVKKEWCW-QFBILLFUSA-N 0 0 487.507 5.226 50 30 JKEARN CCOC(=O)c1sc(NC2CC2)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N ZINC000020607457 195181433 /nfs/dbraw/zinc/18/14/33/195181433.db2.gz ZRDGVIGPAOJTTK-UHFFFAOYSA-N 0 0 450.536 5.268 50 30 JKEARN CCNc1nc(CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c(C(=O)OCC)s1 ZINC000020607365 195181474 /nfs/dbraw/zinc/18/14/74/195181474.db2.gz WMUNZTANJOPRHQ-UHFFFAOYSA-N 0 0 482.509 5.589 50 30 JKEARN CCOC(=O)c1sc(NCC(C)C)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N ZINC000020607462 195181496 /nfs/dbraw/zinc/18/14/96/195181496.db2.gz DNGOPEVZTOYYOI-UHFFFAOYSA-N 0 0 466.579 5.762 50 30 JKEARN CCOC(=O)c1sc(NC(C)C)nc1CSc1nc(C(F)(F)F)cc(-c2ccco2)c1C#N ZINC000020607453 195181512 /nfs/dbraw/zinc/18/15/12/195181512.db2.gz SQGXXOBBOMXZBN-UHFFFAOYSA-N 0 0 496.536 5.978 50 30 JKEARN Cc1ccc(-c2cnc(-n3c4c(cc(C#N)c3=O)C(=O)C[C@@H](c3ccccc3)C4)s2)cc1C ZINC000020850778 195231115 /nfs/dbraw/zinc/23/11/15/195231115.db2.gz POBSWBVGUOVTGD-FQEVSTJZSA-N 0 0 451.551 5.362 50 30 JKEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCC(Cc5ccccc5)CC4)o3)o2)c1 ZINC000020891057 195237271 /nfs/dbraw/zinc/23/72/71/195237271.db2.gz VZNVEWKCMJGURA-UHFFFAOYSA-N 0 0 453.542 6.153 50 30 JKEARN COc1cccc(/C=C/C(=O)c2sc(/C=C/c3cccc(OC)c3OC)nc2C)c1OC ZINC000058265551 195375542 /nfs/dbraw/zinc/37/55/42/195375542.db2.gz HSMISUICERBSGM-QUMQEAAQSA-N 0 0 451.544 5.552 50 30 JKEARN CCCCCCCOc1ccc(/C=C2\SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1 ZINC000059089930 195387486 /nfs/dbraw/zinc/38/74/86/195387486.db2.gz RFXQTOKGDFXQII-DAFNUICNSA-N 0 0 463.647 5.828 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc2nc3c(nc2c1)[nH]c(=O)n(CCCCCC)c3=O ZINC000059089261 195387535 /nfs/dbraw/zinc/38/75/35/195387535.db2.gz PJCSEVKFALUDKM-UHFFFAOYSA-N 0 0 453.587 5.315 50 30 JKEARN Clc1ccc(COc2ccc(CN=Nc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)cc1 ZINC000059193724 195394000 /nfs/dbraw/zinc/39/40/00/195394000.db2.gz AVGBLXIBKWHBME-KKMKTNMSSA-N 0 0 488.827 7.795 50 30 JKEARN CCCCCCCC[C@H](Oc1ccc2c(c1)occ(-c1ccc(OC)cc1)c2=O)C(=O)OC ZINC000059268481 195396716 /nfs/dbraw/zinc/39/67/16/195396716.db2.gz VARMLVJYYAWTKU-DEOSSOPVSA-N 0 0 452.547 6.140 50 30 JKEARN CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 ZINC000059415307 195399355 /nfs/dbraw/zinc/39/93/55/195399355.db2.gz GCGPCCBFTOUOSH-AKLWJSIYSA-N 0 0 468.770 7.802 50 30 biogenic JKEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000059528237 195409139 /nfs/dbraw/zinc/40/91/39/195409139.db2.gz MMZGZGQBZDRLTB-MMDZFVNBSA-N 0 0 475.976 5.271 50 30 JKEARN CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000060291057 195415294 /nfs/dbraw/zinc/41/52/94/195415294.db2.gz SUYMAHKATXKUBJ-KTKRTIGZSA-N 0 0 494.594 8.755 50 30 JKEARN COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F ZINC000253531314 195474958 /nfs/dbraw/zinc/47/49/58/195474958.db2.gz UYITYRCVDQMGBD-PMSKDTLNSA-N 0 0 458.589 7.292 50 30 JKEARN N#Cc1c(OCC(F)(F)F)ccc(Sc2ccc(C(F)(F)F)cn2)c1OCC(F)(F)F ZINC000095660901 129918470 /nfs/dbraw/zinc/91/84/70/129918470.db2.gz HOQPGCSBHYJISB-UHFFFAOYSA-N 0 0 476.320 6.005 50 30 JKEARN FC(F)(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br ZINC000095707789 129919744 /nfs/dbraw/zinc/91/97/44/129919744.db2.gz SWAPKQWKFYIOJS-UHFFFAOYSA-N 0 0 459.850 5.503 50 30 JKEARN CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000095707711 129919757 /nfs/dbraw/zinc/91/97/57/129919757.db2.gz HRSRZMSDVRJBEZ-UHFFFAOYSA-N 0 0 474.135 5.262 50 30 JKEARN FC(F)(F)c1cc(C=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)cc(C(F)(F)F)c1 ZINC000095704678 129919791 /nfs/dbraw/zinc/91/97/91/129919791.db2.gz MHXYQSMBCIMPJS-LYOATTTOSA-N 0 0 469.134 7.496 50 30 JKEARN CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1 ZINC000096014343 129952258 /nfs/dbraw/zinc/95/22/58/129952258.db2.gz SNVFDPHQAOXWJZ-SANMLTNESA-N 0 0 477.560 5.249 50 30 endogenous,in-man JKEARN C[C@@H](c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1-c1ccc(F)cc1)N(C)C ZINC000096447662 130081157 /nfs/dbraw/zinc/08/11/57/130081157.db2.gz MYHZTITYPQAVSF-XYLCRUHJSA-N 0 0 479.625 5.002 50 30 JKEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C\C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000096446634 130081197 /nfs/dbraw/zinc/08/11/97/130081197.db2.gz XLEAHFGHZIICHX-ZYSDKFAXSA-N 0 0 493.966 5.410 50 30 JKEARN C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C(=O)N1C ZINC000096471722 130096400 /nfs/dbraw/zinc/09/64/00/130096400.db2.gz FNTLPDCAKQZFHP-DFUCCVLFSA-N 0 0 466.006 5.858 50 30 JKEARN O=C1/C(=C\c2ccccc2)C2/C(=C/c3ccccc3)C(=O)/C(=C\c3ccccc3)C2/C1=C/c1ccccc1 ZINC000102266200 130117955 /nfs/dbraw/zinc/11/79/55/130117955.db2.gz DHQCQYHJPBFOQY-ZKJAMNBOSA-N 0 0 490.602 7.719 50 30 JKEARN O=C(CSc1nc2ccc(/N=C\c3c(Cl)cccc3Cl)cc2s1)N1CCOCC1 ZINC000102296292 130118501 /nfs/dbraw/zinc/11/85/01/130118501.db2.gz AEOQEPGQPHPNIE-KSEXSDGBSA-N 0 0 466.415 5.305 50 30 JKEARN CCCCCCCCCCC(=N\O)/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000102303114 130118780 /nfs/dbraw/zinc/11/87/80/130118780.db2.gz SQHANDYONZDTNH-BZHOXZENSA-N 0 0 457.640 6.039 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368633 130121969 /nfs/dbraw/zinc/12/19/69/130121969.db2.gz ZSTWTLZVWMVKNI-CJJGVWJISA-N 0 0 487.600 5.306 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C ZINC000102377688 130124803 /nfs/dbraw/zinc/12/48/03/130124803.db2.gz OEAGTGVHOVJGFL-SBXHHDGASA-N 0 0 476.960 5.453 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102401840 130126014 /nfs/dbraw/zinc/12/60/14/130126014.db2.gz ISNHSSBBHYNEQR-CZNAVJSXSA-N 0 0 469.537 5.203 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000102484610 130138438 /nfs/dbraw/zinc/13/84/38/130138438.db2.gz HJFMTGKOGZUQIY-HOGKFDNTSA-N 0 0 456.523 5.240 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1 ZINC000102484889 130139014 /nfs/dbraw/zinc/13/90/14/130139014.db2.gz MGQOZXCIOSANFS-ONQGDUAMSA-N 0 0 495.531 5.495 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102486002 130139715 /nfs/dbraw/zinc/13/97/15/130139715.db2.gz YSXJFSOQPMMIFX-ZHHPLPSFSA-N 0 0 460.961 5.654 50 30 JKEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102489356 130142932 /nfs/dbraw/zinc/14/29/32/130142932.db2.gz FEVHXGNRKHNIOJ-MOBKVPTQSA-N 0 0 491.415 5.074 50 30 JKEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102492921 130147724 /nfs/dbraw/zinc/14/77/24/130147724.db2.gz DNQPIGDJTCWVBI-MOBKVPTQSA-N 0 0 484.533 5.018 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1 ZINC000102500027 130153898 /nfs/dbraw/zinc/15/38/98/130153898.db2.gz VVSAVHQWLQBMOL-JBCNATCCSA-N 0 0 460.942 5.884 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102504800 130159092 /nfs/dbraw/zinc/15/90/92/130159092.db2.gz ZQEOGFIBKWKZLN-PGVNHDJNSA-N 0 0 460.511 5.141 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1C ZINC000102505954 130160324 /nfs/dbraw/zinc/16/03/24/130160324.db2.gz XCYCFFFOKUXLMK-ZHHPLPSFSA-N 0 0 462.571 5.252 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102507823 130162129 /nfs/dbraw/zinc/16/21/29/130162129.db2.gz BKNLREGFAPKCRV-XCSSDTEYSA-N 0 0 468.553 5.150 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102507831 130162173 /nfs/dbraw/zinc/16/21/73/130162173.db2.gz BKNLREGFAPKCRV-BFLOGMOSSA-N 0 0 468.553 5.150 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102508052 130162562 /nfs/dbraw/zinc/16/25/62/130162562.db2.gz MLZFKHUKHTYWGE-ZHHPLPSFSA-N 0 0 476.598 5.908 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000102509339 130163345 /nfs/dbraw/zinc/16/33/45/130163345.db2.gz ZVPMNAWUDSGDNM-HOGKFDNTSA-N 0 0 483.351 5.409 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000102509331 130163408 /nfs/dbraw/zinc/16/34/08/130163408.db2.gz ZVPMNAWUDSGDNM-MOBKVPTQSA-N 0 0 483.351 5.409 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102509940 130164410 /nfs/dbraw/zinc/16/44/10/130164410.db2.gz KZKKAQWAZXOGCZ-MOBKVPTQSA-N 0 0 474.969 6.193 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000102513822 130167584 /nfs/dbraw/zinc/16/75/84/130167584.db2.gz LPIJIDQATYOYLB-HOGKFDNTSA-N 0 0 490.556 6.261 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102519541 130172450 /nfs/dbraw/zinc/17/24/50/130172450.db2.gz VZWPQAYMPYAWMB-ZZIWUOEGSA-N 0 0 484.577 5.856 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102520263 130172936 /nfs/dbraw/zinc/17/29/36/130172936.db2.gz KQNBYINPMISPGC-UUALVTFQSA-N 0 0 484.596 5.609 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102525469 130177732 /nfs/dbraw/zinc/17/77/32/130177732.db2.gz HMYUUOGIGAUVKA-IOUQRVAPSA-N 0 0 487.552 5.404 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)sc1C ZINC000102526913 130179201 /nfs/dbraw/zinc/17/92/01/130179201.db2.gz ULEGJXANYXISFY-LFVOPCPISA-N 0 0 483.387 5.457 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000102532227 130185751 /nfs/dbraw/zinc/18/57/51/130185751.db2.gz PZBDAHOUJKFEJT-TXTDGAROSA-N 0 0 499.607 5.595 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102534234 130188571 /nfs/dbraw/zinc/18/85/71/130188571.db2.gz VWNVOKUQZOBYOV-ZHHPLPSFSA-N 0 0 462.933 5.493 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000102537481 130192155 /nfs/dbraw/zinc/19/21/55/130192155.db2.gz GAWQMDMEQGTCPC-IUKMQXEJSA-N 0 0 470.569 5.318 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000102540243 130195620 /nfs/dbraw/zinc/19/56/20/130195620.db2.gz SKZPFXCNRQMGAR-MRJHHRETSA-N 0 0 460.486 5.070 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000102541833 130197739 /nfs/dbraw/zinc/19/77/39/130197739.db2.gz QNDZYNSYEJQHJY-YDJIHCHBSA-N 0 0 473.743 5.664 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102543189 130199409 /nfs/dbraw/zinc/19/94/09/130199409.db2.gz LKTWWULQNQMDAU-IUKMQXEJSA-N 0 0 457.526 5.246 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102554257 130204920 /nfs/dbraw/zinc/20/49/20/130204920.db2.gz ROOOSQWMNHPJCA-GXJNPGMPSA-N 0 0 455.510 5.276 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000102554831 130205447 /nfs/dbraw/zinc/20/54/47/130205447.db2.gz UEVSZZODYLOIMM-ZZIWUOEGSA-N 0 0 498.560 5.311 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102559765 130208603 /nfs/dbraw/zinc/20/86/03/130208603.db2.gz IEYGYPNVEVLAOL-NXLSWJSLSA-N 0 0 460.530 5.522 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccco3)cc2)c1 ZINC000102563958 130211331 /nfs/dbraw/zinc/21/13/31/130211331.db2.gz KFZXIUQXTWHRDD-CZNAVJSXSA-N 0 0 480.520 5.184 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(Br)c1 ZINC000102582152 130216794 /nfs/dbraw/zinc/21/67/94/130216794.db2.gz ZZNYISAFXYSDFP-JBCNATCCSA-N 0 0 464.315 5.084 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102604409 130221529 /nfs/dbraw/zinc/22/15/29/130221529.db2.gz PNFAMYRIGUYBEG-HOGKFDNTSA-N 0 0 460.486 5.107 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000102615754 130224641 /nfs/dbraw/zinc/22/46/41/130224641.db2.gz UTLLKIJOEKLOEC-XTNNDJGYSA-N 0 0 490.581 5.272 50 30 JKEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C ZINC000102620890 130225595 /nfs/dbraw/zinc/22/55/95/130225595.db2.gz OQFBKZSZBQCDTJ-SBXHHDGASA-N 0 0 476.529 5.043 50 30 JKEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102627974 130227154 /nfs/dbraw/zinc/22/71/54/130227154.db2.gz ZLDHVEISLBGZKA-MRJHHRETSA-N 0 0 456.380 5.760 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102646253 130229758 /nfs/dbraw/zinc/22/97/58/130229758.db2.gz SZOLTAKFOSQKLT-NGAXIMOQSA-N 0 0 483.564 5.421 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1 ZINC000102653272 130232870 /nfs/dbraw/zinc/23/28/70/130232870.db2.gz DCCRLASZDYIILK-RRPNLBNLSA-N 0 0 484.983 6.826 50 30 JKEARN O=C(NCc1ccccc1)c1c(/N=C/c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 ZINC000102656329 130233433 /nfs/dbraw/zinc/23/34/33/130233433.db2.gz ZCZZUEBNCWYBHG-UZWMFBFFSA-N 0 0 480.633 6.887 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccs3)cc2)c1 ZINC000102691313 130238215 /nfs/dbraw/zinc/23/82/15/130238215.db2.gz RXCKQRVBAMJKKO-NPJIAGGLSA-N 0 0 485.561 5.850 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102694839 130241074 /nfs/dbraw/zinc/24/10/74/130241074.db2.gz XRYRIBAOFPDCPS-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000102695411 130241993 /nfs/dbraw/zinc/24/19/93/130241993.db2.gz GYISIHUXIQBZSZ-CZNAVJSXSA-N 0 0 483.520 5.690 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102704047 130249270 /nfs/dbraw/zinc/24/92/70/130249270.db2.gz VNTWEAGBXTYKSR-HOGKFDNTSA-N 0 0 490.606 5.945 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102710890 130257216 /nfs/dbraw/zinc/25/72/16/130257216.db2.gz PLEGNSUZVOSZJE-CZNAVJSXSA-N 0 0 470.569 5.362 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102713157 130259648 /nfs/dbraw/zinc/25/96/48/130259648.db2.gz FYGFMSYJLHFAEL-AYWGPLOBSA-N 0 0 456.498 5.653 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102719740 130265523 /nfs/dbraw/zinc/26/55/23/130265523.db2.gz BUQRWBPXFQIFOE-NPJIAGGLSA-N 0 0 466.537 6.060 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102720247 130266216 /nfs/dbraw/zinc/26/62/16/130266216.db2.gz AGXJZRYJJXJERV-SBXHHDGASA-N 0 0 484.577 5.884 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(O)cc3)cc2)c1 ZINC000102721224 130267051 /nfs/dbraw/zinc/26/70/51/130267051.db2.gz HRKHVFLIMZPJJC-ONQGDUAMSA-N 0 0 495.531 5.495 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000102730352 130274167 /nfs/dbraw/zinc/27/41/67/130274167.db2.gz QBMGQZKYOHEQGA-CJJGVWJISA-N 0 0 464.521 5.255 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102731149 130274855 /nfs/dbraw/zinc/27/48/55/130274855.db2.gz ACQFDEFXJCGWGM-TXTDGAROSA-N 0 0 498.623 5.256 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102735082 130279285 /nfs/dbraw/zinc/27/92/85/130279285.db2.gz WPQPFNIZWSKDNN-ZLYDLHQSSA-N 0 0 481.592 5.929 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102735126 130279439 /nfs/dbraw/zinc/27/94/39/130279439.db2.gz GIJWIBFUUBMVLW-ZLYDLHQSSA-N 0 0 467.565 5.755 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102735435 130280070 /nfs/dbraw/zinc/28/00/70/130280070.db2.gz GPJGTWMOIIVBCG-IUOUCKIRSA-N 0 0 474.582 5.390 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770848 130295452 /nfs/dbraw/zinc/29/54/52/130295452.db2.gz PRYFFHBBNMFPEQ-HUPAGYGUSA-N 0 0 499.611 5.016 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102771009 130295524 /nfs/dbraw/zinc/29/55/24/130295524.db2.gz ZQYWRMVSXFPHDS-IIHDFJPDSA-N 0 0 496.588 5.863 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000102771177 130295849 /nfs/dbraw/zinc/29/58/49/130295849.db2.gz AOHABQPCTVVWBB-BBHOXHGRSA-N 0 0 498.560 5.260 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000102771180 130296176 /nfs/dbraw/zinc/29/61/76/130296176.db2.gz AOHABQPCTVVWBB-WRPQUVRJSA-N 0 0 498.560 5.260 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000102771397 130296597 /nfs/dbraw/zinc/29/65/97/130296597.db2.gz VJDAGIGMGJIMDN-SOIUSXPSSA-N 0 0 482.561 5.554 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)nc2c(C)c1 ZINC000102771498 130296658 /nfs/dbraw/zinc/29/66/58/130296658.db2.gz QYCZYEHRMLCEJE-YVMOQHDASA-N 0 0 497.576 5.258 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000102771540 130296712 /nfs/dbraw/zinc/29/67/12/130296712.db2.gz WDXQDGJEOQSLJQ-SJKYFALESA-N 0 0 488.590 5.616 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000102771432 130296818 /nfs/dbraw/zinc/29/68/18/130296818.db2.gz YTJUUZARZNWQBU-IRQCSYPQSA-N 0 0 496.588 5.863 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CSCc1ccc(C)cc1)N2 ZINC000102775925 130298627 /nfs/dbraw/zinc/29/86/27/130298627.db2.gz LHTXPENVSRZOAK-DEOSSOPVSA-N 0 0 453.652 5.751 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CSCc1cccc(F)c1)N2 ZINC000102775919 130298702 /nfs/dbraw/zinc/29/87/02/130298702.db2.gz HMVRJFDPIMNQPM-QHCPKHFHSA-N 0 0 457.615 5.582 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102797321 130306060 /nfs/dbraw/zinc/30/60/60/130306060.db2.gz KBFXRYGVERXRAX-CZNAVJSXSA-N 0 0 480.495 5.635 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102797548 130306107 /nfs/dbraw/zinc/30/61/07/130306107.db2.gz UVYQIVFFMCLWKR-SBXHHDGASA-N 0 0 468.534 5.557 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102798586 130307094 /nfs/dbraw/zinc/30/70/94/130307094.db2.gz HRBQICAHYBYXIE-GHNGSUTGSA-N 0 0 496.610 5.223 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102799154 130307434 /nfs/dbraw/zinc/30/74/34/130307434.db2.gz FRZBTNXWWOMJBT-MOBKVPTQSA-N 0 0 456.523 5.240 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102799214 130307560 /nfs/dbraw/zinc/30/75/60/130307560.db2.gz BRWSFDBRXDKDSK-JBCNATCCSA-N 0 0 462.571 5.466 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)c(OC)c1 ZINC000102800908 130310188 /nfs/dbraw/zinc/31/01/88/130310188.db2.gz ZZHKMYBCHBSLIY-MOBKVPTQSA-N 0 0 494.341 5.093 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102804511 130312219 /nfs/dbraw/zinc/31/22/19/130312219.db2.gz QCLCYJNMPUBIAL-IUKMQXEJSA-N 0 0 456.542 5.226 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102804513 130312249 /nfs/dbraw/zinc/31/22/49/130312249.db2.gz QCLCYJNMPUBIAL-NPJIAGGLSA-N 0 0 456.542 5.226 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(-c2ccc(C)c(Cl)c2)c2nc3ccccc3nc21 ZINC000102818122 130315470 /nfs/dbraw/zinc/31/54/70/130315470.db2.gz UPSAUPKFSGWNFX-UHFFFAOYSA-N 0 0 464.997 6.635 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc21 ZINC000102818120 130315532 /nfs/dbraw/zinc/31/55/32/130315532.db2.gz GEJUQXALWHARAS-UHFFFAOYSA-N 0 0 474.605 6.462 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102857938 130327759 /nfs/dbraw/zinc/32/77/59/130327759.db2.gz FWGWPZZCORAQPU-YDJIHCHBSA-N 0 0 478.551 5.001 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000102858258 130328230 /nfs/dbraw/zinc/32/82/30/130328230.db2.gz UBDYHZYJZMDNLY-HFEWCJDKSA-N 0 0 492.959 6.332 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000102858066 130328278 /nfs/dbraw/zinc/32/82/78/130328278.db2.gz PIXUHPFZCVWREP-IAMBOQNYSA-N 0 0 474.969 6.193 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102860092 130330474 /nfs/dbraw/zinc/33/04/74/130330474.db2.gz NPOBVZPXEWTCDK-KQAPWQHSSA-N 0 0 496.632 6.837 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102862557 130334464 /nfs/dbraw/zinc/33/44/64/130334464.db2.gz YZMIKHZGSSTHRC-AYWGPLOBSA-N 0 0 486.549 5.330 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102875014 130346990 /nfs/dbraw/zinc/34/69/90/130346990.db2.gz UEGOOWSSRFBBPK-KQAPWQHSSA-N 0 0 498.604 6.247 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102876540 130348788 /nfs/dbraw/zinc/34/87/88/130348788.db2.gz IHWXZXLNASJYMP-HFEWCJDKSA-N 0 0 474.538 5.449 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102876912 130349855 /nfs/dbraw/zinc/34/98/55/130349855.db2.gz NFZOUNWDGWQZPF-JLPDLQRYSA-N 0 0 483.564 5.073 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102877634 130350954 /nfs/dbraw/zinc/35/09/54/130350954.db2.gz DGGLKTPINJVCLY-PLWHFILJSA-N 0 0 469.537 5.031 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102881438 130358115 /nfs/dbraw/zinc/35/81/15/130358115.db2.gz YCGBIYYNWOAVOR-ZHHPLPSFSA-N 0 0 488.540 5.769 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102881850 130359310 /nfs/dbraw/zinc/35/93/10/130359310.db2.gz BAMNYSRHNQKXPE-SBXHHDGASA-N 0 0 484.577 5.938 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102881847 130359374 /nfs/dbraw/zinc/35/93/74/130359374.db2.gz BAMNYSRHNQKXPE-NXLSWJSLSA-N 0 0 484.577 5.938 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102882625 130361337 /nfs/dbraw/zinc/36/13/37/130361337.db2.gz QQRBWADMCHHTNZ-ZHHPLPSFSA-N 0 0 488.540 5.769 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102884269 130365562 /nfs/dbraw/zinc/36/55/62/130365562.db2.gz NLAWSVOVSWVEDD-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102886040 130366772 /nfs/dbraw/zinc/36/67/72/130366772.db2.gz YHPKTFRQCRIXDQ-IUKMQXEJSA-N 0 0 498.604 6.192 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102889533 130371111 /nfs/dbraw/zinc/37/11/11/130371111.db2.gz FJCBWDNZDQYFGJ-NHFXJNLRSA-N 0 0 468.734 5.729 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102893901 130376067 /nfs/dbraw/zinc/37/60/67/130376067.db2.gz LEHOBDZFTHHAGM-NXLSWJSLSA-N 0 0 474.557 5.696 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102894773 130377193 /nfs/dbraw/zinc/37/71/93/130377193.db2.gz QRTLTUCCKDGINS-CJJGVWJISA-N 0 0 483.564 5.377 50 30 JKEARN COc1ccc([C@@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1 ZINC000102945641 130422612 /nfs/dbraw/zinc/42/26/12/130422612.db2.gz XGBRDDNQLODXJU-BFDKZUKCSA-N 0 0 469.573 6.190 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1cccs1)Cc1ccccc1)C[C@@H]1CCCO1 ZINC000102995724 130442917 /nfs/dbraw/zinc/44/29/17/130442917.db2.gz FIOBUORMSVCVGO-VWLOTQADSA-N 0 0 484.706 6.035 50 30 JKEARN CCCCCCCCCC(=O)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)C(C)C ZINC000102997400 130444299 /nfs/dbraw/zinc/44/42/99/130444299.db2.gz QPKHHKSMDMGYDF-UHFFFAOYSA-N 0 0 488.713 7.102 50 30 JKEARN C=CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1cc(C(C)C)c(O)cc1C ZINC000103616226 130649302 /nfs/dbraw/zinc/64/93/02/130649302.db2.gz VBTDLVBODIBWGB-SLJQUXCSSA-N 0 0 465.644 6.374 50 30 JKEARN O=C(c1ccccc1)N1C(=S)N(c2ccccc2)C(=N/c2ccccc2)/C1=N/c1ccccc1 ZINC000103710997 130655545 /nfs/dbraw/zinc/65/55/45/130655545.db2.gz KULGMKBBLOXVAO-LQJPZNDESA-N 0 0 460.562 6.394 50 30 JKEARN Brc1ccc(C=NNc2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 ZINC000004558590 518209296 /nfs/dbraw/zinc/20/92/96/518209296.db2.gz VHZXMLCXOHFTOU-AFUMVMLFSA-N 0 0 481.191 6.873 50 30 JKEARN Brc1ccc(COc2ccc(C=NNc3ccccc3)cc2)c(Br)c1 ZINC000009259278 518213651 /nfs/dbraw/zinc/21/36/51/518213651.db2.gz MKJQORNNDAEETC-YDZHTSKRSA-N 0 0 460.169 6.237 50 30 JKEARN C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CCc1ccccc1OC)C2 ZINC000014976183 518251232 /nfs/dbraw/zinc/25/12/32/518251232.db2.gz SIJUWGRCCBRJIQ-UHFFFAOYSA-N 0 0 475.610 5.488 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O ZINC000012342650 518264055 /nfs/dbraw/zinc/26/40/55/518264055.db2.gz CHBQXEPFAFUVJC-LICLKQGHSA-N 0 0 463.298 5.150 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O ZINC000000980493 518264182 /nfs/dbraw/zinc/26/41/82/518264182.db2.gz MFHMLNIMUGKZEB-FYJGNVAPSA-N 0 0 465.372 5.430 50 30 JKEARN C#CCN1C(=O)S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O ZINC000033538880 518265082 /nfs/dbraw/zinc/26/50/82/518265082.db2.gz MFHMLNIMUGKZEB-BKUYFWCQSA-N 0 0 465.372 5.430 50 30 JKEARN C#CCOc1c(Br)cc(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)cc1OC ZINC000033349645 518314649 /nfs/dbraw/zinc/31/46/49/518314649.db2.gz NXPSVNMIXXWMPB-WOJGMQOQSA-N 0 0 491.794 5.514 50 30 JKEARN C#CCOc1c(Br)cc(C=C2SC(Nc3cccc4ccccc43)=NC2=O)cc1OC ZINC000015799796 518315355 /nfs/dbraw/zinc/31/53/55/518315355.db2.gz ICJVWVFPFBIZKL-STZFKDTASA-N 0 0 493.382 5.705 50 30 JKEARN C#CCOc1c(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc(Br)cc1OC ZINC000016195313 518315699 /nfs/dbraw/zinc/31/56/99/518315699.db2.gz XDFMGTXPQILTPX-OAHLVZFQSA-N 0 0 499.180 5.491 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000009295685 518316706 /nfs/dbraw/zinc/31/67/06/518316706.db2.gz IOKMXJLGVTUOMZ-YVLHZVERSA-N 0 0 452.746 5.895 50 30 JKEARN C#C[C@@](C)(CC)NC(=O)c1nn2c(nc(-c3ccc(Br)cc3)cc2C(F)(F)F)c1Cl ZINC000001074417 518352710 /nfs/dbraw/zinc/35/27/10/518352710.db2.gz GVVUAKZGFFPBAN-IBGZPJMESA-N 0 0 499.718 5.363 50 30 JKEARN c1ccc2c(c1)cc1ccccc1c2CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008427184 518376510 /nfs/dbraw/zinc/37/65/10/518376510.db2.gz GTZLOMCYZKNREF-ZTKZIYFRSA-N 0 0 465.605 5.605 50 30 JKEARN C(=N/c1ccc(Cc2ccc(/N=C/c3c[nH]c4ccccc34)cc2)cc1)\c1c[nH]c2ccccc12 ZINC000003139484 518378022 /nfs/dbraw/zinc/37/80/22/518378022.db2.gz AMZCTKJFFCVMIY-XYHIKERESA-N 0 0 452.561 7.741 50 30 JKEARN C(=N/c1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1)\c1ccccc1OCc1ccccc1 ZINC000003110039 518378513 /nfs/dbraw/zinc/37/85/13/518378513.db2.gz VOMBGQDAEXTKEQ-VJTPSNAYSA-N 0 0 496.610 8.346 50 30 JKEARN C(=N/OCc1nc2c3c(ncn2n1)Oc1c2ccccc2ccc1[C@@H]3c1ccccc1)\c1ccccc1 ZINC000009304020 518378751 /nfs/dbraw/zinc/37/87/51/518378751.db2.gz ULCXVRGUOOBJPE-ZZEVNCIZSA-N 0 0 483.531 6.114 50 30 JKEARN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@@H]3c1ccccc1)c1ccccc1 ZINC000009583874 518457419 /nfs/dbraw/zinc/45/74/19/518457419.db2.gz ZENNPOFKJWMKCN-ZOFZJCTCSA-N 0 0 463.497 5.057 50 30 JKEARN C/C(=N/OCc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1C ZINC000035843430 518457725 /nfs/dbraw/zinc/45/77/25/518457725.db2.gz PCOSVWKBAQIZIH-FZPRHHONSA-N 0 0 484.468 7.691 50 30 JKEARN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000012362239 518458884 /nfs/dbraw/zinc/45/88/84/518458884.db2.gz AOTRTQCPGKMPBM-SWOYFSSUSA-N 0 0 472.803 6.414 50 30 JKEARN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 ZINC000012342952 518459340 /nfs/dbraw/zinc/45/93/40/518459340.db2.gz RBMQVMGWBDGSCB-FXZATJRASA-N 0 0 482.809 5.870 50 30 JKEARN CC(=NNc1c(Cl)cccc1Cl)c1sc(CCn2cccc(C(F)(F)F)c2=O)nc1C ZINC000012369900 518463524 /nfs/dbraw/zinc/46/35/24/518463524.db2.gz ZIWGZZCAECCCGS-KKMKTNMSSA-N 0 0 489.350 6.018 50 30 JKEARN CC(N=Nc1nc(-c2ccc(Cl)cc2)nc2ccccc21)c1ccc(Br)cc1 ZINC000009034288 518467103 /nfs/dbraw/zinc/46/71/03/518467103.db2.gz KSUPVWJPLZOPDW-MZJWZYIUSA-N 0 0 451.755 6.549 50 30 JKEARN CC(N=Nc1nc(Cl)c(C#N)c(Cl)c1Cl)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000009299718 518467360 /nfs/dbraw/zinc/46/73/60/518467360.db2.gz QSRACOVUAGKQTH-IPBVOBEMSA-N 0 0 467.828 7.050 50 30 JKEARN C/C(=N\Oc1ncc(C(F)(F)F)cc1Cl)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000008733499 518472013 /nfs/dbraw/zinc/47/20/13/518472013.db2.gz JHTKZBPHNKKMQR-KNBZMSCYSA-N 0 0 475.776 6.763 50 30 JKEARN C/C=C/Oc1ccc(C(=O)/C(=C\c2cccc(Br)c2)c2nc3ccccc3o2)cc1 ZINC000011614465 518549115 /nfs/dbraw/zinc/54/91/15/518549115.db2.gz WMBGRCBIKSUDLP-KDCJDZRUSA-N 0 0 460.327 6.926 50 30 JKEARN C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N1C ZINC000009720728 518571643 /nfs/dbraw/zinc/57/16/43/518571643.db2.gz BKAXXNRXWIGXMC-FLIKEUPFSA-N 0 0 476.783 5.085 50 30 JKEARN C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/N=N/c2ccc(CCCC)cc2)cc1 ZINC000044076047 518586850 /nfs/dbraw/zinc/58/68/50/518586850.db2.gz YKWVMKBZDQOJNN-ULIFNZDWSA-N 0 0 492.704 9.454 50 30 JKEARN C=C(C)CN(CC)C(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1 ZINC000014967335 518593442 /nfs/dbraw/zinc/59/34/42/518593442.db2.gz YGTAVQNCKUDVBX-UHFFFAOYSA-N 0 0 464.631 5.204 50 30 JKEARN CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cc(Cl)ccc1O[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000003669373 518597411 /nfs/dbraw/zinc/59/74/11/518597411.db2.gz DDKCWRXQRICOEM-DEOSSOPVSA-N 0 0 480.992 7.060 50 30 JKEARN C=C(C)CNC(=S)NNc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2 ZINC000002299483 518609276 /nfs/dbraw/zinc/60/92/76/518609276.db2.gz UMQGZBRWKIIWCZ-UHFFFAOYSA-N 0 0 499.684 5.333 50 30 JKEARN C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccc(OC)cc3OC)c2c1 ZINC000028182403 518617486 /nfs/dbraw/zinc/61/74/86/518617486.db2.gz YLJYDMZNQFWHAU-UHFFFAOYSA-N 0 0 473.525 6.333 50 30 JKEARN C=C(C)CSc1nc2c(c(=O)n1-c1cccc(OC)c1)C1(CCCCC1)Cc1ccccc1-2 ZINC000001826935 518624483 /nfs/dbraw/zinc/62/44/83/518624483.db2.gz IQPMOUBWYBWBQI-UHFFFAOYSA-N 0 0 458.627 6.334 50 30 biogenic JKEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CC(C)(C)OC3 ZINC000002278119 518624702 /nfs/dbraw/zinc/62/47/02/518624702.db2.gz IQCZBDMGDMATMV-UHFFFAOYSA-N 0 0 477.449 5.729 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)C[C@H](C(C)C)OC3 ZINC000001127389 518626852 /nfs/dbraw/zinc/62/68/52/518626852.db2.gz JJFWKPGBDCPRIV-GOSISDBHSA-N 0 0 466.632 5.169 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000000641511 518640043 /nfs/dbraw/zinc/64/00/43/518640043.db2.gz SDOOQUAWYJHHHS-UHFFFAOYSA-N 0 0 460.024 5.297 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccncc1 ZINC000016807837 518640122 /nfs/dbraw/zinc/64/01/22/518640122.db2.gz MYAKGYKCTJYIDB-UHFFFAOYSA-N 0 0 467.904 5.319 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccncc1 ZINC000016807840 518640855 /nfs/dbraw/zinc/64/08/55/518640855.db2.gz DYYNZLWPDFXHJH-UHFFFAOYSA-N 0 0 471.586 5.226 50 30 JKEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022535754 518646133 /nfs/dbraw/zinc/64/61/33/518646133.db2.gz FQMDMAOVIJRYDE-UHFFFAOYSA-N 0 0 453.630 6.072 50 30 JKEARN C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000012097432 518650866 /nfs/dbraw/zinc/65/08/66/518650866.db2.gz ASHRMFIJAWLVNB-UHFFFAOYSA-N 0 0 460.883 6.074 50 30 JKEARN C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2cc(-c3ccccc3)n[nH]2)cc1 ZINC000012217142 518651141 /nfs/dbraw/zinc/65/11/41/518651141.db2.gz VZLZKJGNPHQENH-UHFFFAOYSA-N 0 0 458.949 5.446 50 30 JKEARN C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2cccc3c(C)c(C)[nH]c32)cc1 ZINC000011790394 518651226 /nfs/dbraw/zinc/65/12/26/518651226.db2.gz ZEXYBKUBHSEFHK-UHFFFAOYSA-N 0 0 459.977 6.154 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1COC(=O)c1ccc(Cl)cc1 ZINC000009301961 518663247 /nfs/dbraw/zinc/66/32/47/518663247.db2.gz GWRGBUFHKHVTFS-FXVLWIDFSA-N 0 0 499.047 7.175 50 30 biogenic JKEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(C)cc1 ZINC000008837118 518663531 /nfs/dbraw/zinc/66/35/31/518663531.db2.gz PIGONDGFOLZMGF-RQMUNXDHSA-N 0 0 478.629 6.830 50 30 JKEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+][C@H](CCSC)C(=O)[O-] ZINC000008763197 518664851 /nfs/dbraw/zinc/66/48/51/518664851.db2.gz LVEZIJYFNHXBKG-IJNXWWQASA-N 0 0 491.694 5.460 50 30 biogenic JKEARN C=C1S/C(=N\c2ccccc2Cl)N(C(=O)COc2cc(Cl)c(Cl)cc2Cl)C1(C)C ZINC000008617987 518667578 /nfs/dbraw/zinc/66/75/78/518667578.db2.gz UNXMHYRPFKYWIN-PLRJNAJWSA-N 0 0 490.239 7.234 50 30 JKEARN C=CCCC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(Cl)cc2nc1N1CCC(O)CC1 ZINC000020452094 518691589 /nfs/dbraw/zinc/69/15/89/518691589.db2.gz JZXXTILAYOJZRE-UHFFFAOYSA-N 0 0 496.026 5.526 50 30 JKEARN C=CCCC(=O)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1 ZINC000012219146 518693978 /nfs/dbraw/zinc/69/39/78/518693978.db2.gz JPOIIJNEWXDUEO-UHFFFAOYSA-N 0 0 484.621 6.272 50 30 JKEARN C=CCCC(=O)N1CCOc2c(cc(-c3ccc(C)s3)cc2OCCc2scnc2C)C1 ZINC000012213169 518695272 /nfs/dbraw/zinc/69/52/72/518695272.db2.gz DMTFIIXDNGZBCS-UHFFFAOYSA-N 0 0 468.644 5.797 50 30 JKEARN C=CCCCCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1 ZINC000022324276 518698999 /nfs/dbraw/zinc/69/89/99/518698999.db2.gz JWPSXMCZYZOPCM-UHFFFAOYSA-N 0 0 484.612 5.309 50 30 JKEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302682 518715061 /nfs/dbraw/zinc/71/50/61/518715061.db2.gz VZMSUCHZXPOTSU-JOCHJYFZSA-N 0 0 485.575 5.281 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000036342103 518715643 /nfs/dbraw/zinc/71/56/43/518715643.db2.gz SOBKULMCNSWPRB-AOYPEHQESA-N 0 0 479.596 5.420 50 30 JKEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307848 518716944 /nfs/dbraw/zinc/71/69/44/518716944.db2.gz BHYQFHGTPIKQBS-HSZRJFAPSA-N 0 0 481.612 5.703 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000036302236 518718053 /nfs/dbraw/zinc/71/80/53/518718053.db2.gz OEUWUHMNBXLHFO-RPBOFIJWSA-N 0 0 491.632 5.290 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000036302239 518718181 /nfs/dbraw/zinc/71/81/81/518718181.db2.gz OEUWUHMNBXLHFO-JWQCQUIFSA-N 0 0 491.632 5.290 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@H]1CCCO1 ZINC000036303546 518719109 /nfs/dbraw/zinc/71/91/09/518719109.db2.gz AOLKGHMBDHOWET-DNQXCXABSA-N 0 0 496.051 5.935 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)Cc1ccccc1 ZINC000036304430 518719232 /nfs/dbraw/zinc/71/92/32/518719232.db2.gz ALMCKPZMELZTAM-HHHXNRCGSA-N 0 0 497.639 6.311 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304072 518725720 /nfs/dbraw/zinc/72/57/20/518725720.db2.gz PTROSQNDHBFVFH-QHCPKHFHSA-N 0 0 493.554 6.174 50 30 JKEARN C=CCN(C(=O)COC(=O)c1cccc(OCc2cscn2)c1)c1nc(-c2ccccc2)cs1 ZINC000009389175 518731692 /nfs/dbraw/zinc/73/16/92/518731692.db2.gz GHCRDDPIJGVWDQ-UHFFFAOYSA-N 0 0 491.594 5.222 50 30 JKEARN C=CCN(C(=O)CN1c2cc(C(=O)OCC)ccc2Sc2ccccc2C1=O)c1ccccc1 ZINC000021647826 518732509 /nfs/dbraw/zinc/73/25/09/518732509.db2.gz GOBWVJUWXNPVLC-UHFFFAOYSA-N 0 0 472.566 5.194 50 30 JKEARN C=CCN(C(=O)Cc1cccc2ccccc21)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000021838302 518734224 /nfs/dbraw/zinc/73/42/24/518734224.db2.gz FEHPSAVDWQZFNM-UHFFFAOYSA-N 0 0 462.596 5.129 50 30 JKEARN C=CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc(-c2ccccc2)cs1 ZINC000009632326 518739333 /nfs/dbraw/zinc/73/93/33/518739333.db2.gz OKGGROYQOZACNK-UHFFFAOYSA-N 0 0 489.622 5.468 50 30 JKEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccccc1Cl ZINC000035809366 518744325 /nfs/dbraw/zinc/74/43/25/518744325.db2.gz KKCYPIOFTXYWGX-UHFFFAOYSA-N 0 0 450.966 5.141 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)Nc1ccccc1 ZINC000035808313 518746142 /nfs/dbraw/zinc/74/61/42/518746142.db2.gz BUEOYUAEOFGRFP-UHFFFAOYSA-N 0 0 451.567 5.445 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035798874 518746319 /nfs/dbraw/zinc/74/63/19/518746319.db2.gz PWDRZNGPHHIXMC-UHFFFAOYSA-N 0 0 486.559 5.933 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)Cc1ccccc1 ZINC000036119305 518748410 /nfs/dbraw/zinc/74/84/10/518748410.db2.gz USMXHBULAOKZHM-VWLOTQADSA-N 0 0 488.653 5.127 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)c1ccccc1C ZINC000036116054 518749205 /nfs/dbraw/zinc/74/92/05/518749205.db2.gz IWSOJUHHHRPIMP-DEOSSOPVSA-N 0 0 495.044 5.543 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)c1ccccc1 ZINC000036116038 518749456 /nfs/dbraw/zinc/74/94/56/518749456.db2.gz WNWGNDZYQCUBQF-QHCPKHFHSA-N 0 0 481.017 5.235 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)CC(C)C ZINC000036117115 518749486 /nfs/dbraw/zinc/74/94/86/518749486.db2.gz VXGPEGRIBPDFDJ-DEOSSOPVSA-N 0 0 468.663 5.437 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1cccs1 ZINC000036119269 518749638 /nfs/dbraw/zinc/74/96/38/518749638.db2.gz CZGKNVJVUQHMSA-NRFANRHFSA-N 0 0 480.655 5.260 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)NC(C)(C)C ZINC000036122292 518752103 /nfs/dbraw/zinc/75/21/03/518752103.db2.gz UGECUACAZJQTCG-HSZRJFAPSA-N 0 0 483.678 5.372 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1ccc(C)cc1 ZINC000036120252 518752589 /nfs/dbraw/zinc/75/25/89/518752589.db2.gz ARFDYRULPNDHEO-RUZDIDTESA-N 0 0 474.626 5.198 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1cccc(F)c1 ZINC000036120257 518752625 /nfs/dbraw/zinc/75/26/25/518752625.db2.gz QVDYYGXAIJTOIT-XMMPIXPASA-N 0 0 478.589 5.029 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)Cc1ccccc1 ZINC000036119303 518752774 /nfs/dbraw/zinc/75/27/74/518752774.db2.gz USMXHBULAOKZHM-RUZDIDTESA-N 0 0 488.653 5.127 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1cccc(Cl)c1 ZINC000036120269 518752938 /nfs/dbraw/zinc/75/29/38/518752938.db2.gz RAITUDBFPUXXKZ-XMMPIXPASA-N 0 0 495.044 5.543 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)c1cccs1 ZINC000036044884 518758846 /nfs/dbraw/zinc/75/88/46/518758846.db2.gz SDDFZXPUOHVYKN-UHFFFAOYSA-N 0 0 460.534 5.007 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(F)c1)C(=O)c1cccc(OC)c1 ZINC000036052182 518758926 /nfs/dbraw/zinc/75/89/26/518758926.db2.gz CSXRGZBBAGRWNP-UHFFFAOYSA-N 0 0 498.558 5.262 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)c1ccc(C)cc1 ZINC000036046113 518759174 /nfs/dbraw/zinc/75/91/74/518759174.db2.gz YRTWPHZTKZMMIT-UHFFFAOYSA-N 0 0 450.542 5.115 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 ZINC000036044891 518759195 /nfs/dbraw/zinc/75/91/95/518759195.db2.gz FYLZVEYWVAFSMI-UHFFFAOYSA-N 0 0 488.950 5.599 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)c1ccccc1 ZINC000036045012 518759664 /nfs/dbraw/zinc/75/96/64/518759664.db2.gz KQUCURBOWFBNQA-UHFFFAOYSA-N 0 0 450.542 5.115 50 30 JKEARN C=CCN(CC=C)C(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(C(F)(F)F)c1 ZINC000004187097 518765153 /nfs/dbraw/zinc/76/51/53/518765153.db2.gz OZQYSUMTFIWVLE-UHFFFAOYSA-N 0 0 472.536 5.170 50 30 JKEARN C=CCN(CC=C)C(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000009994659 518766369 /nfs/dbraw/zinc/76/63/69/518766369.db2.gz KJVGZFGMCAATOK-QGZVFWFLSA-N 0 0 454.611 6.105 50 30 JKEARN 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JKEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(F)cc2)cc1 ZINC000012193663 519030057 /nfs/dbraw/zinc/03/00/57/519030057.db2.gz GXQVCJBTVJLSEY-NOZRDPDXSA-N 0 0 479.349 6.395 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccc(OC)cc2)cc1 ZINC000012193698 519030378 /nfs/dbraw/zinc/03/03/78/519030378.db2.gz HWUMUCIXRWOMIE-RSXGOPAZSA-N 0 0 491.385 6.265 50 30 JKEARN CC(C)(C)c1ccc(OC2=CC(=O)c3c4c2noc4c2ccccc2c3OC(=O)c2ccccc2)cc1 ZINC000002026158 519038932 /nfs/dbraw/zinc/03/89/32/519038932.db2.gz PRQRUPCPOVFHHD-UHFFFAOYSA-N 0 0 489.527 7.114 50 30 JKEARN CC(C)(C)c1ccc(Oc2ccc(/C=C/C(=O)c3ccc(OC(F)F)cc3)cc2[N+](=O)[O-])cc1 ZINC000015979669 519041353 /nfs/dbraw/zinc/04/13/53/519041353.db2.gz AUCJJZCIWNZZRA-LNKIKWGQSA-N 0 0 467.468 7.182 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000012343889 519042968 /nfs/dbraw/zinc/04/29/68/519042968.db2.gz RLVKPXBWNOHPLR-HSZRJFAPSA-N 0 0 460.917 5.078 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009994077 519043387 /nfs/dbraw/zinc/04/33/87/519043387.db2.gz XIPMFSKNQZFTFB-HHHXNRCGSA-N 0 0 496.563 5.298 50 30 JKEARN CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1 ZINC000005944468 519043379 /nfs/dbraw/zinc/04/33/79/519043379.db2.gz PNESNXQSNILGIQ-LQKURTRISA-N 0 0 463.578 5.439 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009313023 519043910 /nfs/dbraw/zinc/04/39/10/519043910.db2.gz MPPTUHBVWITWKG-RUZDIDTESA-N 0 0 466.493 5.484 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC=C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009994518 519044331 /nfs/dbraw/zinc/04/43/31/519044331.db2.gz FAHRDOUTCRFIGC-HHHXNRCGSA-N 0 0 496.563 5.298 50 30 JKEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OC ZINC000021523629 519045468 /nfs/dbraw/zinc/04/54/68/519045468.db2.gz DGFJRFJEGBLZJM-QFIPXVFZSA-N 0 0 478.599 5.139 50 30 JKEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1 ZINC000002449518 519045499 /nfs/dbraw/zinc/04/54/99/519045499.db2.gz BSCYLNBYZWAWOE-MHZLTWQESA-N 0 0 467.594 6.837 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC ZINC000009216316 519045898 /nfs/dbraw/zinc/04/58/98/519045898.db2.gz HQKBKJQTFVKDDV-NVQXNPDNSA-N 0 0 491.931 6.064 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000012343891 519046364 /nfs/dbraw/zinc/04/63/64/519046364.db2.gz UNTLPNLCQFUIMO-XMMPIXPASA-N 0 0 475.903 5.896 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C=O)[C@H]3c3cccs3)C2)cc1 ZINC000009270268 519047218 /nfs/dbraw/zinc/04/72/18/519047218.db2.gz LEYMVTVEFUANLG-PPHZAIPVSA-N 0 0 456.611 6.576 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000011614335 519047385 /nfs/dbraw/zinc/04/73/85/519047385.db2.gz NUUBLEUYGUPBBO-HSZRJFAPSA-N 0 0 484.508 5.856 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1 ZINC000008432809 519048169 /nfs/dbraw/zinc/04/81/69/519048169.db2.gz VCXAZUKCSHWIMJ-HMILPKGGSA-N 0 0 457.017 7.617 50 30 JKEARN C=CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1 ZINC000012363602 519048859 /nfs/dbraw/zinc/04/88/59/519048859.db2.gz GWCICAPQLQHTBW-OAQYLSRUSA-N 0 0 472.610 5.981 50 30 JKEARN C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000009042944 519049111 /nfs/dbraw/zinc/04/91/11/519049111.db2.gz GPJNWNGDNXJAKG-UKILVPOCSA-N 0 0 495.804 6.910 50 30 JKEARN CC(C)(C)c1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C=O)[C@@H]3c3cccs3)C2)cc1 ZINC000009270270 519049160 /nfs/dbraw/zinc/04/91/60/519049160.db2.gz LEYMVTVEFUANLG-XHCCPWGMSA-N 0 0 456.611 6.576 50 30 JKEARN C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000012321032 519049398 /nfs/dbraw/zinc/04/93/98/519049398.db2.gz HZRMDKUQWLAMGL-ILBGXUMGSA-N 0 0 485.798 7.454 50 30 JKEARN C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000009301844 519049608 /nfs/dbraw/zinc/04/96/08/519049608.db2.gz UZVGSUKCLHEXHY-AOYPEHQESA-N 0 0 491.385 6.265 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009313052 519059397 /nfs/dbraw/zinc/05/93/97/519059397.db2.gz OYYXMKUMZAROIK-WTYVLRPYSA-N 0 0 495.575 5.396 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)c1 ZINC000003643860 519059760 /nfs/dbraw/zinc/05/97/60/519059760.db2.gz VWZKOKGVDLBHQC-HXUWFJFHSA-N 0 0 459.527 5.083 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000003643227 519059777 /nfs/dbraw/zinc/05/97/77/519059777.db2.gz QNUFXOQXILTLBW-OAQYLSRUSA-N 0 0 472.522 5.075 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000009446805 519060250 /nfs/dbraw/zinc/06/02/50/519060250.db2.gz DLNKLYCGUBTGQD-HSZRJFAPSA-N 0 0 484.508 5.856 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009447309 519060502 /nfs/dbraw/zinc/06/05/02/519060502.db2.gz XHOYPPZWMXWCEI-JOCHJYFZSA-N 0 0 462.889 5.366 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000003643225 519061889 /nfs/dbraw/zinc/06/18/89/519061889.db2.gz QNUFXOQXILTLBW-NRFANRHFSA-N 0 0 472.522 5.075 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000009446807 519061922 /nfs/dbraw/zinc/06/19/22/519061922.db2.gz DLNKLYCGUBTGQD-QHCPKHFHSA-N 0 0 484.508 5.856 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000013556504 519062686 /nfs/dbraw/zinc/06/26/86/519062686.db2.gz DKKWCKKGNWKWIY-NRFANRHFSA-N 0 0 493.313 5.167 50 30 JKEARN C=CCOc1cccc2c1cc(C(=O)NCc1ccc3c(c1)OCO3)n2Cc1cc(F)ccc1F ZINC000035927888 519063906 /nfs/dbraw/zinc/06/39/06/519063906.db2.gz FCCYKENRLRCHHV-UHFFFAOYSA-N 0 0 476.479 5.191 50 30 JKEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2 ZINC000016345533 519080437 /nfs/dbraw/zinc/08/04/37/519080437.db2.gz BMAJIWHHYGWCMB-INIZCTEOSA-N 0 0 461.509 5.267 50 30 JKEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000016346245 519080736 /nfs/dbraw/zinc/08/07/36/519080736.db2.gz XCLFRLMOSBRLLD-JOCHJYFZSA-N 0 0 471.582 5.192 50 30 JKEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(Cc1ccccc1)C3 ZINC000020841184 519082972 /nfs/dbraw/zinc/08/29/72/519082972.db2.gz BUWWARPNWTVUQH-UHFFFAOYSA-N 0 0 475.639 5.292 50 30 JKEARN C=CCSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(OC(F)(F)F)cc1 ZINC000044088079 519084068 /nfs/dbraw/zinc/08/40/68/519084068.db2.gz AKSBEVDKWBGBBE-UHFFFAOYSA-N 0 0 455.299 6.479 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)Nc1ccccc1-2 ZINC000003640817 519092434 /nfs/dbraw/zinc/09/24/34/519092434.db2.gz BESHUNRGXPWQFM-VWLOTQADSA-N 0 0 484.581 5.907 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1-2 ZINC000002882564 519092546 /nfs/dbraw/zinc/09/25/46/519092546.db2.gz NOWOFYUBYIAEAZ-XMMPIXPASA-N 0 0 454.555 5.899 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(F)cc3)o1)N(C(C)=O)c1ccccc1-2 ZINC000002977508 519092779 /nfs/dbraw/zinc/09/27/79/519092779.db2.gz MRBHLZRTIMEJBV-DEOSSOPVSA-N 0 0 474.517 5.660 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2 ZINC000002882671 519092932 /nfs/dbraw/zinc/09/29/32/519092932.db2.gz PHNUBRQUUDYBNH-NRFANRHFSA-N 0 0 459.487 5.488 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Nc1ccccc1-2 ZINC000002977332 519092966 /nfs/dbraw/zinc/09/29/66/519092966.db2.gz ARSIWFMCYHLBOO-QHCPKHFHSA-N 0 0 476.646 6.620 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1c(OCCC)ccc3ccccc31)Nc1ccccc1-2 ZINC000002977230 519093402 /nfs/dbraw/zinc/09/34/02/519093402.db2.gz FAGFWNOUYWKVNO-DEOSSOPVSA-N 0 0 456.571 6.262 50 30 JKEARN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1 ZINC000012125651 519109563 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C=CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccoc1C ZINC000009497752 519250185 /nfs/dbraw/zinc/25/01/85/519250185.db2.gz VRLOMZUVKSESSP-OCCSQVGLSA-N 0 0 465.406 5.697 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008896705 519250598 /nfs/dbraw/zinc/25/05/98/519250598.db2.gz GOFQLFULRMLLEZ-JWQCQUIFSA-N 0 0 498.608 5.757 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccc(Cl)cc2c1=O ZINC000003443431 519251813 /nfs/dbraw/zinc/25/18/13/519251813.db2.gz XFBYICWTYWOESH-KRWDZBQOSA-N 0 0 476.001 6.022 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)nc2scc(C3CC3)c2c1=O ZINC000009315841 519252242 /nfs/dbraw/zinc/25/22/42/519252242.db2.gz KBDRVSHAEIJHRD-YWZLYKJASA-N 0 0 465.644 5.196 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccccc1F ZINC000003284968 519252299 /nfs/dbraw/zinc/25/22/99/519252299.db2.gz PUXKXVVOLYQNOC-LBPRGKRZSA-N 0 0 451.354 5.696 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000009713465 519253487 /nfs/dbraw/zinc/25/34/87/519253487.db2.gz YAELSJHFFHQUOV-KKSFZXQISA-N 0 0 460.559 5.130 50 30 JKEARN C=CCn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccc(Cl)cc1 ZINC000009645211 519254323 /nfs/dbraw/zinc/25/43/23/519254323.db2.gz YUEAGSRLWJQJTA-ZDUSSCGKSA-N 0 0 468.926 5.596 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)nnc1-c1ccncc1 ZINC000014124245 519255402 /nfs/dbraw/zinc/25/54/02/519255402.db2.gz JCYUUWDPXIBBIK-QFIPXVFZSA-N 0 0 457.559 5.007 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1OC ZINC000008825657 519256477 /nfs/dbraw/zinc/25/64/77/519256477.db2.gz FZFYPLBENONZNJ-CYBMUJFWSA-N 0 0 496.942 5.931 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1OC ZINC000009495371 519258189 /nfs/dbraw/zinc/25/81/89/519258189.db2.gz OQZWVPHQVLJGCK-MRXNPFEDSA-N 0 0 477.615 5.383 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccc(Cl)cc2c1=O ZINC000003443436 519258276 /nfs/dbraw/zinc/25/82/76/519258276.db2.gz XFBYICWTYWOESH-QGZVFWFLSA-N 0 0 476.001 6.022 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1OC ZINC000009549234 519258292 /nfs/dbraw/zinc/25/82/92/519258292.db2.gz WPAGWERFGYBWCW-LJQANCHMSA-N 0 0 470.598 5.926 50 30 JKEARN C=CCn1c(Sc2ccc(S(=O)(=O)N(CC)c3ccccc3)cn2)nnc1C1CCCCC1 ZINC000009613947 519259291 /nfs/dbraw/zinc/25/92/91/519259291.db2.gz GONILXHNNQYZPA-UHFFFAOYSA-N 0 0 483.663 5.273 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc(-c4ccccc4)cs3)nc21 ZINC000002746253 519264407 /nfs/dbraw/zinc/26/44/07/519264407.db2.gz GEJXITFHTGCGED-FQEVSTJZSA-N 0 0 486.626 5.798 50 30 JKEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCCCCC)c1NC(=O)/C=C/c1ccccc1 ZINC000002281504 519272630 /nfs/dbraw/zinc/27/26/30/519272630.db2.gz MNGMXKWTVBLOET-WUKNDPDISA-N 0 0 468.557 5.769 50 30 JKEARN C=CCn1cc(OC(=O)c2ccc(F)cc2)c2c3nc4ccccc4n3c(-c3ccc(F)cc3)nc21 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/nfs/dbraw/zinc/36/64/76/519366476.db2.gz YVFNEUCCOYMKMK-DEOSSOPVSA-N 0 0 464.528 5.053 50 30 JKEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000096281342 534428891 /nfs/dbraw/zinc/42/88/91/534428891.db2.gz KORSVYCISJKKMH-UHFFFAOYSA-N 0 0 469.372 5.013 50 30 JKEARN CC(=O)N(c1ccccc1)C1=C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)c2ccccc2C1=O ZINC000012364114 519471626 /nfs/dbraw/zinc/47/16/26/519471626.db2.gz JYHSQQIGCLLIJX-UHFFFAOYSA-N 0 0 495.619 6.831 50 30 JKEARN CC(=O)N(c1nc(/C=C/C(=O)c2cccc(Br)c2)cs1)c1cccc(C)c1C ZINC000012938884 519473594 /nfs/dbraw/zinc/47/35/94/519473594.db2.gz VLWCWMLNSXLUEJ-ZHACJKMWSA-N 0 0 455.377 6.103 50 30 JKEARN CC(=O)N(c1nc(/C=C2\S/C(=N\c3c(C)cccc3C)NC2=O)cs1)c1ccc(F)cc1F ZINC000013038391 519474887 /nfs/dbraw/zinc/47/48/87/519474887.db2.gz FEXYTHLSFMMNMB-GRSHGNNSSA-N 0 0 484.553 5.614 50 30 JKEARN CC(=O)N(c1nc(/C=C2/C(=O)c3ccccc3O[C@H]2c2ccccc2)cs1)c1ccccc1F ZINC000040161449 519475063 /nfs/dbraw/zinc/47/50/63/519475063.db2.gz 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ODFPWFZEARFNDP-NGOKVRLYSA-N 0 0 456.973 6.569 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000009108872 519640808 /nfs/dbraw/zinc/64/08/08/519640808.db2.gz CUGZKDNLUVUMLK-CLYVBNDRSA-N 0 0 460.936 6.400 50 30 JKEARN CC(C)CCOc1ccc(Br)cc1/C=N/c1sccc1C(=O)NCc1ccco1 ZINC000020468570 519672983 /nfs/dbraw/zinc/67/29/83/519672983.db2.gz CLVHMNJMWKDFLT-DHRITJCHSA-N 0 0 475.408 6.209 50 30 JKEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1-c1ccc(C)cc1 ZINC000096292076 534444308 /nfs/dbraw/zinc/44/43/08/534444308.db2.gz VPKCNHDLYXGBIH-UHFFFAOYSA-N 0 0 472.589 5.801 50 30 JKEARN C=CCn1c(SCc2cccc(C(=O)NCc3ccc(F)cc3)c2)nnc1-c1ccc(C)cc1 ZINC000096290971 534444406 /nfs/dbraw/zinc/44/44/06/534444406.db2.gz MBFNWHGBBWJHKD-UHFFFAOYSA-N 0 0 472.589 5.801 50 30 JKEARN CC(C)CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O ZINC000033114522 519700674 /nfs/dbraw/zinc/70/06/74/519700674.db2.gz CFMXKGOKWHKNLI-UHFFFAOYSA-N 0 0 485.613 5.051 50 30 JKEARN CC(C)CN(CC(=O)N(Cc1cccs1)Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000033482469 519709619 /nfs/dbraw/zinc/70/96/19/519709619.db2.gz OGEQTFMJPPTKDX-UHFFFAOYSA-N 0 0 460.603 5.339 50 30 JKEARN CC(C)C[NH+](Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2)CC(C)C ZINC000020649692 519717746 /nfs/dbraw/zinc/71/77/46/519717746.db2.gz HCEREIKMJIYRNY-NTFVMDSBSA-N 0 0 455.598 6.789 50 30 JKEARN CC(C)CNC1=C(C(NC(=O)C2CCCCC2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 ZINC000012401458 519742966 /nfs/dbraw/zinc/74/29/66/519742966.db2.gz IPQRASWDZKZESF-UHFFFAOYSA-N 0 0 470.498 5.435 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000000651951 519759357 /nfs/dbraw/zinc/75/93/57/519759357.db2.gz NYHUOVDGHFNILE-MUAVYFROSA-N 0 0 499.607 5.849 50 30 JKEARN CC(C)COc1ccc(Br)cc1/C=N/c1sccc1C(=O)Nc1ccc(Cl)cc1 ZINC000020468741 519761910 /nfs/dbraw/zinc/76/19/10/519761910.db2.gz JZUGMZVSFKCCNL-BRJLIKDPSA-N 0 0 491.838 7.202 50 30 JKEARN CC(C)Oc1ccc(Br)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000002920417 519778365 /nfs/dbraw/zinc/77/83/65/519778365.db2.gz RXHXILJGFGQWFX-MHZLTWQESA-N 0 0 490.441 7.699 50 30 JKEARN CC(C)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000009266495 519782120 /nfs/dbraw/zinc/78/21/20/519782120.db2.gz LFEKDBYQSHEXDW-LJAQVGFWSA-N 0 0 480.608 6.931 50 30 JKEARN CC(C)Oc1ccc2ccccc2c1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CCCC2 ZINC000016575673 519782128 /nfs/dbraw/zinc/78/21/28/519782128.db2.gz YOGOZUKALDOICJ-UXHLAJHPSA-N 0 0 474.670 7.380 50 30 JKEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000002624313 519807658 /nfs/dbraw/zinc/80/76/58/519807658.db2.gz XUFKGIJSTIETNW-JOCHJYFZSA-N 0 0 474.417 5.388 50 30 JKEARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000048860854 519825836 /nfs/dbraw/zinc/82/58/36/519825836.db2.gz MLPGAKGZEUFMJF-WOOBBHDOSA-N 0 0 468.510 5.323 50 30 JKEARN CC(C)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 ZINC000009419895 519834327 /nfs/dbraw/zinc/83/43/27/519834327.db2.gz YSTFFNAYQGCTDG-QRVIBDJDSA-N 0 0 499.382 5.956 50 30 JKEARN CC(C)c1ccc(/N=C2/c3ccccc3N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000012401722 519834351 /nfs/dbraw/zinc/83/43/51/519834351.db2.gz RXCFXAQOYBELKZ-YCNYHXFESA-N 0 0 451.614 6.190 50 30 JKEARN CC(C)c1ccc(CN=Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000016750600 519834353 /nfs/dbraw/zinc/83/43/53/519834353.db2.gz IDUHVCOISZNTEG-LQKURTRISA-N 0 0 475.017 7.285 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002253062 519834354 /nfs/dbraw/zinc/83/43/54/519834354.db2.gz OLNSATBBHSWBNR-KCSSXMTESA-N 0 0 476.584 5.145 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009271545 519840194 /nfs/dbraw/zinc/84/01/94/519840194.db2.gz WAOSIAWYEIZFFN-IBGZPJMESA-N 0 0 483.387 5.812 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009243487 519840197 /nfs/dbraw/zinc/84/01/97/519840197.db2.gz AINARQNJEZXNIP-QRQCRPRQSA-N 0 0 460.555 5.373 50 30 JKEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O ZINC000009193986 519841920 /nfs/dbraw/zinc/84/19/20/519841920.db2.gz MPKJQUBCUCSCNC-UHFFFAOYSA-N 0 0 481.957 5.163 50 30 JKEARN CCC1C/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)C1 ZINC000012474840 519849720 /nfs/dbraw/zinc/84/97/20/519849720.db2.gz IDXFQYYWCGSNQQ-HGEIODPWSA-N 0 0 482.573 5.594 50 30 JKEARN CCCNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000021722520 519868264 /nfs/dbraw/zinc/86/82/64/519868264.db2.gz UWDSLDDYBIGQNR-RUZDIDTESA-N 0 0 465.619 5.198 50 30 JKEARN CCCNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000021722518 519868278 /nfs/dbraw/zinc/86/82/78/519868278.db2.gz UWDSLDDYBIGQNR-VWLOTQADSA-N 0 0 465.619 5.198 50 30 JKEARN CCCC(CCC)C(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000014671525 519883012 /nfs/dbraw/zinc/88/30/12/519883012.db2.gz CENYNGMQQGWEOP-UHFFFAOYSA-N 0 0 469.033 5.571 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000021722961 519883918 /nfs/dbraw/zinc/88/39/18/519883918.db2.gz UAJJDGYVIRNGTM-UZTOHYMASA-N 0 0 471.557 5.782 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000036037502 519894071 /nfs/dbraw/zinc/89/40/71/519894071.db2.gz JWRIWPGGMUITBP-YSZBQJHXSA-N 0 0 493.625 5.242 50 30 JKEARN CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009471613 519903626 /nfs/dbraw/zinc/90/36/26/519903626.db2.gz DKVNHIQPRNORLD-RUZDIDTESA-N 0 0 461.675 6.495 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F ZINC000009088083 519927922 /nfs/dbraw/zinc/92/79/22/519927922.db2.gz KAQHKHONBLNAAU-JPZYQRIQSA-N 0 0 482.599 7.307 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccco1 ZINC000009934326 519928315 /nfs/dbraw/zinc/92/83/15/519928315.db2.gz DIBOZPIMPHUNRQ-ONOMSOESSA-N 0 0 454.570 6.761 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1cccnc1 ZINC000009720989 519928590 /nfs/dbraw/zinc/92/85/90/519928590.db2.gz ABMRPJHZGKAFLR-SLGOVJDISA-N 0 0 495.623 6.571 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000008444420 519928696 /nfs/dbraw/zinc/92/86/96/519928696.db2.gz MLLHNAXTYKLNBH-XJFCNFDWSA-N 0 0 464.609 7.168 50 30 JKEARN CCCCCC(=O)N1c2cc(C)ccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000009452754 519929020 /nfs/dbraw/zinc/92/90/20/519929020.db2.gz WXEAZZFEJONOEK-QNLPTKCRSA-N 0 0 496.626 7.615 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F ZINC000009088082 519929111 /nfs/dbraw/zinc/92/91/11/519929111.db2.gz KAQHKHONBLNAAU-WKRVVKTRSA-N 0 0 482.599 7.307 50 30 JKEARN CCCCCC1=C(/C=C\c2ccc(C(=O)OC)cc2)C/C(=C/c2ccc(C(=O)OC)cc2)C1=O ZINC000033708897 519946405 /nfs/dbraw/zinc/94/64/05/519946405.db2.gz HHQWKBOMMCRVSX-SGZMIYQASA-N 0 0 458.554 6.206 50 30 JKEARN CCCCCC1=C(/C=C/c2ccc(C(=O)OC)cc2)C/C(=C\c2ccc(C(=O)OC)cc2)C1=O ZINC000016035721 519946808 /nfs/dbraw/zinc/94/68/08/519946808.db2.gz HHQWKBOMMCRVSX-UNFCQQSFSA-N 0 0 458.554 6.206 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2I)cc1 ZINC000003060292 519965810 /nfs/dbraw/zinc/96/58/10/519965810.db2.gz BLOHQUKMTMDROW-UHFFFAOYSA-N 0 0 464.347 5.843 50 30 biogenic JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(F)cc1 ZINC000002771853 519971716 /nfs/dbraw/zinc/97/17/16/519971716.db2.gz PPIPEWXIPVGELT-DFBJGRDBSA-N 0 0 483.967 5.420 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(CC)cc1 ZINC000009600803 519974190 /nfs/dbraw/zinc/97/41/90/519974190.db2.gz MJTJOCBLDSWGLW-YIXXDRMTSA-N 0 0 459.586 5.190 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(CC)cc1 ZINC000009600802 519974293 /nfs/dbraw/zinc/97/42/93/519974293.db2.gz MJTJOCBLDSWGLW-KCWPFWIISA-N 0 0 459.586 5.190 50 30 JKEARN CCCCCCCCCCNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000002736483 520020091 /nfs/dbraw/zinc/02/00/91/520020091.db2.gz WBJUEOYCCGOVBG-UHFFFAOYSA-N 0 0 467.451 7.535 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O ZINC000003195331 520021638 /nfs/dbraw/zinc/02/16/38/520021638.db2.gz VZBUUKKDJOBNEV-UHFFFAOYSA-N 0 0 457.570 6.938 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)cc1 ZINC000033354685 520021711 /nfs/dbraw/zinc/02/17/11/520021711.db2.gz BISHRNNDMPBTBZ-UHFFFAOYSA-N 0 0 495.616 6.129 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 ZINC000008427017 520022987 /nfs/dbraw/zinc/02/29/87/520022987.db2.gz BFCVXRVKXIQVEH-UHFFFAOYSA-N 0 0 459.634 7.836 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)O/N=C2\CCCc3cc(C)ccc32)cc1 ZINC000008427264 520023353 /nfs/dbraw/zinc/02/33/53/520023353.db2.gz BIDFHNCWCHUFFR-KDJFERLWSA-N 0 0 450.623 7.804 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1 ZINC000003057534 520044152 /nfs/dbraw/zinc/04/41/52/520044152.db2.gz NPDBDVFUPRHOJA-XLNRJJMWSA-N 0 0 456.380 6.533 50 30 JKEARN CCCCCCCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CCCCCCCC ZINC000033354063 520044588 /nfs/dbraw/zinc/04/45/88/520044588.db2.gz KHUBBHGFCASVFH-UHFFFAOYSA-N 0 0 484.728 6.201 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000033358514 520046480 /nfs/dbraw/zinc/04/64/80/520046480.db2.gz NVEFSQIIGWPOBV-PQHLKRTFSA-N 0 0 454.614 7.668 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(/N=C3\c4cc([N+](=O)[O-])ccc4NC3=O)cc2)cc1 ZINC000033355894 520049668 /nfs/dbraw/zinc/04/96/68/520049668.db2.gz MSADHVMOQQUGPF-UHFFFAOYSA-N 0 0 455.558 7.238 50 30 JKEARN CCCCCCCCn1c(N)c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002257929 520050022 /nfs/dbraw/zinc/05/00/22/520050022.db2.gz HVXIMNSRSTYJSL-UHFFFAOYSA-N 0 0 464.013 6.111 50 30 JKEARN CCCCCCCCn1c2ncn(Cc3ccc(Cl)cc3)c(=O)c2c2nc3ccccc3nc21 ZINC000002247391 520052315 /nfs/dbraw/zinc/05/23/15/520052315.db2.gz IEBIOWKMZXTFEA-UHFFFAOYSA-N 0 0 474.008 6.357 50 30 JKEARN CCCCCCCOc1ccc(OCCCCCCC)c2c1=NC1(N=2)c2ccccc2NC1=O ZINC000033354882 520063902 /nfs/dbraw/zinc/06/39/02/520063902.db2.gz NSUDSLAZHRZDGY-UHFFFAOYSA-N 0 0 463.622 5.443 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[C@H](C)C3 ZINC000002299869 520065424 /nfs/dbraw/zinc/06/54/24/520065424.db2.gz BTWSYPQXYTZGOZ-KRWDZBQOSA-N 0 0 466.676 6.282 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC(C)(C)OC3 ZINC000002208867 520065676 /nfs/dbraw/zinc/06/56/76/520065676.db2.gz LINJMUYLKUMFGY-UHFFFAOYSA-N 0 0 456.677 6.669 50 30 JKEARN CCCCCCCc1ccc(C(=O)Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000002162777 520070538 /nfs/dbraw/zinc/07/05/38/520070538.db2.gz UVFNAFMLHNDTEA-UHFFFAOYSA-N 0 0 454.401 6.254 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccccc2Cl)c1=O ZINC000002417567 520071612 /nfs/dbraw/zinc/07/16/12/520071612.db2.gz TZNIPLZUJNODDB-UHFFFAOYSA-N 0 0 459.981 6.216 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2OC)c1=O ZINC000002426244 520072670 /nfs/dbraw/zinc/07/26/70/520072670.db2.gz LJMUEVYRMOVPBI-UHFFFAOYSA-N 0 0 471.561 5.271 50 30 JKEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000009471594 520096864 /nfs/dbraw/zinc/09/68/64/520096864.db2.gz MDDFIVJAURGONU-JOCHJYFZSA-N 0 0 492.023 5.340 50 30 JKEARN CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N(CCC#N)c1ccccc1 ZINC000009402902 520138192 /nfs/dbraw/zinc/13/81/92/520138192.db2.gz KXLLHXAFITUTRQ-UHFFFAOYSA-N 0 0 495.624 5.615 50 30 JKEARN CCCCCCn1c(-c2ccc(Cl)cc2)nn(CN(CCC#N)Cc2cccnc2)c1=S ZINC000021540376 520139381 /nfs/dbraw/zinc/13/93/81/520139381.db2.gz KINUYZZQIBLJTJ-UHFFFAOYSA-N 0 0 469.058 6.083 50 30 JKEARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(C(C)(C)C)cc2)c1=O ZINC000009345054 520139491 /nfs/dbraw/zinc/13/94/91/520139491.db2.gz PZQLOEHGAZGXQO-ZCTHSVRISA-N 0 0 494.643 6.363 50 30 JKEARN CC/N=C1/S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1CC ZINC000033286593 520205647 /nfs/dbraw/zinc/20/56/47/520205647.db2.gz AAYMTICWZHKWOE-ZOVWXIRQSA-N 0 0 475.408 5.349 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCCC)cc1 ZINC000009554064 520205820 /nfs/dbraw/zinc/20/58/20/520205820.db2.gz YFCOMOLRICEVBB-KDYSTLNUSA-N 0 0 494.031 6.444 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000002771963 520207327 /nfs/dbraw/zinc/20/73/27/520207327.db2.gz VZGKBQQFJPWPDV-AFMDSPMNSA-N 0 0 496.003 5.672 50 30 JKEARN CC/N=C1\S/C(=C\c2c(OCc3ccc(Br)cc3)ccc3ccccc32)C(=O)N1CC ZINC000012465448 520207421 /nfs/dbraw/zinc/20/74/21/520207421.db2.gz RSBVBIMDUDVMFI-KHHYFDFNSA-N 0 0 495.442 6.493 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 ZINC000002072147 520208139 /nfs/dbraw/zinc/20/81/39/520208139.db2.gz SPSACZOTSDPBHK-BCHFMIIMSA-N 0 0 479.548 5.158 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000002757640 520208399 /nfs/dbraw/zinc/20/83/99/520208399.db2.gz QVUWQZMXUFMLOL-SSOJOUAXSA-N 0 0 479.960 5.384 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000002758197 520208443 /nfs/dbraw/zinc/20/84/43/520208443.db2.gz QKYBTVQKLHFLMM-JIPXPUAJSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002758284 520208997 /nfs/dbraw/zinc/20/89/97/520208997.db2.gz KUDCXPBHLVJKME-CJAUYULYSA-N 0 0 479.960 5.384 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F ZINC000002771944 520209058 /nfs/dbraw/zinc/20/90/58/520209058.db2.gz JYAOIVVCGRSAFZ-QYBDOPJKSA-N 0 0 479.548 5.158 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000002727223 520209521 /nfs/dbraw/zinc/20/95/21/520209521.db2.gz YCIHPVQQFDYUGI-DNOBIOAJSA-N 0 0 499.563 5.116 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002923412 520209546 /nfs/dbraw/zinc/20/95/46/520209546.db2.gz SWJNYDHVUFEQOL-ZBLYBZFDSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020561876 520210934 /nfs/dbraw/zinc/21/09/34/520210934.db2.gz LTHNVTNWGAVCSG-FIMBPPNMSA-N 0 0 489.568 5.045 50 30 JKEARN CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)Nc2ccc3ccccc3c2)C(=O)C1 ZINC000012402129 520252911 /nfs/dbraw/zinc/25/29/11/520252911.db2.gz YWWYKPOWNZOYPL-UHFFFAOYSA-N 0 0 480.564 5.540 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1ccccc1F ZINC000001430170 520254602 /nfs/dbraw/zinc/25/46/02/520254602.db2.gz ZJLWQNAESVIFFD-GOSISDBHSA-N 0 0 462.590 6.191 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009087716 520254814 /nfs/dbraw/zinc/25/48/14/520254814.db2.gz XZRFXOZOHLXDHF-XMMPIXPASA-N 0 0 460.530 5.643 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 ZINC000009775632 520254884 /nfs/dbraw/zinc/25/48/84/520254884.db2.gz SVXCZCUCQSEOJJ-UHFFFAOYSA-N 0 0 461.552 6.855 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1cccc(C(F)(F)F)c1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 ZINC000020103757 520254926 /nfs/dbraw/zinc/25/49/26/520254926.db2.gz YQICOPFTARRNMI-UHFFFAOYSA-N 0 0 493.569 7.596 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccccc1Br)OCO4 ZINC000009129529 520254941 /nfs/dbraw/zinc/25/49/41/520254941.db2.gz ILMXPQDGJUMUAM-GOSISDBHSA-N 0 0 478.386 5.817 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1ccc2c(c1)OCO2 ZINC000012402379 520255060 /nfs/dbraw/zinc/25/50/60/520255060.db2.gz MQDGIQLTJLKUPO-SFHVURJKSA-N 0 0 488.609 5.781 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1cc(Cl)cc(Cl)c1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 ZINC000009775667 520255084 /nfs/dbraw/zinc/25/50/84/520255084.db2.gz RXMOWWVWTMPTTR-UHFFFAOYSA-N 0 0 494.462 7.884 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1cccc(Cl)c1Cl ZINC000001080872 520255193 /nfs/dbraw/zinc/25/51/93/520255193.db2.gz URPMGOHDNVOEIS-CQSZACIVSA-N 0 0 450.312 6.435 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccc2c(c1)OCO2)OCCCO4 ZINC000009058661 520255511 /nfs/dbraw/zinc/25/55/11/520255511.db2.gz CNCQQZQRIXUPLG-FQEVSTJZSA-N 0 0 471.553 5.216 50 30 biogenic JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1ccc(F)cc1 ZINC000012402385 520255557 /nfs/dbraw/zinc/25/55/57/520255557.db2.gz ZNHZFSOCLCHLPM-FQEVSTJZSA-N 0 0 476.617 6.582 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1cccc(Cl)c1 ZINC000012402382 520255685 /nfs/dbraw/zinc/25/56/85/520255685.db2.gz RIKASQCFCPYGCU-LJQANCHMSA-N 0 0 479.045 6.706 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1ccc(Cl)cc1Cl ZINC000001079616 520255695 /nfs/dbraw/zinc/25/56/95/520255695.db2.gz HZOJBXLIIBADBB-OAHLLOKOSA-N 0 0 450.312 6.435 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)c(Cl)c1)C(=O)NC2(C(F)(F)F)C(F)(F)F ZINC000012402221 520255703 /nfs/dbraw/zinc/25/57/03/520255703.db2.gz JBCLPJHQJNDLPR-UHFFFAOYSA-N 0 0 458.761 5.515 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1ccc2c(c1)OCO2 ZINC000012402380 520255748 /nfs/dbraw/zinc/25/57/48/520255748.db2.gz MQDGIQLTJLKUPO-GOSISDBHSA-N 0 0 488.609 5.781 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016731766 520256921 /nfs/dbraw/zinc/25/69/21/520256921.db2.gz IZFODSODBMPIMJ-RUZDIDTESA-N 0 0 477.532 6.075 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3cc(Cl)ccc3Cl)c(=O)c1[C@H]2c1ccc(O)cc1 ZINC000018196389 520258676 /nfs/dbraw/zinc/25/86/76/520258676.db2.gz JFMAYEJPUAIUQJ-IBGZPJMESA-N 0 0 470.356 5.379 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2ccc(OC(F)F)cc2)C1 ZINC000044858905 520259796 /nfs/dbraw/zinc/25/97/96/520259796.db2.gz HEYJMGSGTJOZQF-QFIPXVFZSA-N 0 0 478.499 5.395 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000012346982 520260406 /nfs/dbraw/zinc/26/04/06/520260406.db2.gz TYOAXUGILMXMMY-IBGZPJMESA-N 0 0 454.357 5.673 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1cccc(OCc2ccccc2)c1)OCO3 ZINC000012349614 520260469 /nfs/dbraw/zinc/26/04/69/520260469.db2.gz MTFMHSHTABYFME-HHHXNRCGSA-N 0 0 453.538 6.195 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccc(I)c1 ZINC000004044585 520260607 /nfs/dbraw/zinc/26/06/07/520260607.db2.gz VSYDLCACSZZEAA-QFIPXVFZSA-N 0 0 479.361 6.645 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc2c(c1)OCO2 ZINC000009861364 520261003 /nfs/dbraw/zinc/26/10/03/520261003.db2.gz BQHNCFYBCIPRFS-HHHXNRCGSA-N 0 0 466.537 5.868 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000009301449 520262399 /nfs/dbraw/zinc/26/23/99/520262399.db2.gz ZORIKNVBWRJZKZ-NDEPHWFRSA-N 0 0 481.552 5.981 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000009301450 520262558 /nfs/dbraw/zinc/26/25/58/520262558.db2.gz ZORIKNVBWRJZKZ-MUUNZHRXSA-N 0 0 481.552 5.981 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccccc1Cl)[C@H]2c1cccs1 ZINC000021722246 520263087 /nfs/dbraw/zinc/26/30/87/520263087.db2.gz YVUSTHFBSVIKKC-DEOSSOPVSA-N 0 0 478.017 7.250 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc(Cl)c1 ZINC000009042736 520263221 /nfs/dbraw/zinc/26/32/21/520263221.db2.gz CBMQJGUOQVJRKN-NDEPHWFRSA-N 0 0 471.000 6.726 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@H]2c1ccccc1 ZINC000021355739 520263940 /nfs/dbraw/zinc/26/39/40/520263940.db2.gz HWRSSPWJLSBKBS-NDEPHWFRSA-N 0 0 451.570 5.942 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccn1)[C@@H]2c1ccccc1 ZINC000010343845 520263963 /nfs/dbraw/zinc/26/39/63/520263963.db2.gz DHRCJVNPELCISF-MUUNZHRXSA-N 0 0 466.585 5.014 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccc(F)cc1)[C@@H]2c1ccccc1 ZINC000021721903 520264031 /nfs/dbraw/zinc/26/40/31/520264031.db2.gz RABGAJIJFSSWLA-MUUNZHRXSA-N 0 0 469.560 6.081 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000014606061 520264351 /nfs/dbraw/zinc/26/43/51/520264351.db2.gz KRHRIMSUDVUKJX-LJAQVGFWSA-N 0 0 483.587 5.759 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccnc1 ZINC000018143844 520264394 /nfs/dbraw/zinc/26/43/94/520264394.db2.gz CEKXRBDELDNPON-VWLOTQADSA-N 0 0 454.599 6.095 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@H]2c1ccc(Cl)cc1 ZINC000009504709 520264811 /nfs/dbraw/zinc/26/48/11/520264811.db2.gz HVOBWUIEZLZADO-NDEPHWFRSA-N 0 0 492.063 6.405 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)[C@H]2c1ccco1 ZINC000009504742 520264857 /nfs/dbraw/zinc/26/48/57/520264857.db2.gz FSJAXWYTLXGIPC-MHZLTWQESA-N 0 0 490.003 5.866 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(Cc1ccc(Cl)nc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000009482236 520265234 /nfs/dbraw/zinc/26/52/34/520265234.db2.gz HDBOXPJFTOYANM-SANMLTNESA-N 0 0 488.975 6.460 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@@H]2c1ccccc1 ZINC000009158236 520265413 /nfs/dbraw/zinc/26/54/13/520265413.db2.gz YLKYHSMWIXOTNT-SXOMAYOGSA-N 0 0 450.538 6.172 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(Cc1ccccc1)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000009424943 520266264 /nfs/dbraw/zinc/26/62/64/520266264.db2.gz RPMUOYJYXZYPJN-HHHXNRCGSA-N 0 0 477.435 7.810 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccccc4)nn3[C@@H]2c2cccc(Cl)c2)C1 ZINC000020850054 520266538 /nfs/dbraw/zinc/26/65/38/520266538.db2.gz FPAOXBMTCGYKNZ-JOCHJYFZSA-N 0 0 479.005 5.565 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000016577994 520266661 /nfs/dbraw/zinc/26/66/61/520266661.db2.gz SWVRQISXBULQGQ-XMMPIXPASA-N 0 0 453.369 7.475 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@H]2c2cccc([N+](=O)[O-])c2)C1 ZINC000022569214 520267036 /nfs/dbraw/zinc/26/70/36/520267036.db2.gz OFNSTMLVVPSUBQ-NRFANRHFSA-N 0 0 461.547 5.137 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccccc4)nn3[C@H]2c2cccc(Cl)c2)C1 ZINC000020850057 520267122 /nfs/dbraw/zinc/26/71/22/520267122.db2.gz FPAOXBMTCGYKNZ-QFIPXVFZSA-N 0 0 479.005 5.565 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000020850713 520267241 /nfs/dbraw/zinc/26/72/41/520267241.db2.gz SQVWGIYSZOFABV-NRFANRHFSA-N 0 0 479.537 5.276 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(Cl)cc1Cl ZINC000012347037 520267379 /nfs/dbraw/zinc/26/73/79/520267379.db2.gz SDFWUDFNTABZRO-LJQANCHMSA-N 0 0 454.357 6.085 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@H]2c2cccc(Br)c2)C1 ZINC000020850393 520267497 /nfs/dbraw/zinc/26/74/97/520267497.db2.gz YRZOQWIIWCXPPT-NRFANRHFSA-N 0 0 495.446 5.991 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000000959772 520267608 /nfs/dbraw/zinc/26/76/08/520267608.db2.gz LMESUYPIHXLPNK-FQEVSTJZSA-N 0 0 488.569 5.583 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@H]2c2ccccc2Cl)C1 ZINC000020849926 520267762 /nfs/dbraw/zinc/26/77/62/520267762.db2.gz XYUIDQDBDSBEAZ-NRFANRHFSA-N 0 0 495.992 5.790 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@@H]2c2cccc(Cl)c2)C1 ZINC000020850535 520267804 /nfs/dbraw/zinc/26/78/04/520267804.db2.gz KRNSUWLGMZAZSZ-OAQYLSRUSA-N 0 0 468.985 6.021 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@@H]2c2cccc(O)c2)C1 ZINC000001282835 520268015 /nfs/dbraw/zinc/26/80/15/520268015.db2.gz MGZPTDQPHGODNS-OAQYLSRUSA-N 0 0 466.994 5.588 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000017242574 520268550 /nfs/dbraw/zinc/26/85/50/520268550.db2.gz NMWHMRCSERQEAR-OAQYLSRUSA-N 0 0 461.547 5.137 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])c(Cl)c2)o1 ZINC000002914870 520269524 /nfs/dbraw/zinc/26/95/24/520269524.db2.gz QLFBTXURPYNUCD-NDEPHWFRSA-N 0 0 498.966 7.971 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000003330735 520269666 /nfs/dbraw/zinc/26/96/66/520269666.db2.gz DYNDQXRJRJYPFO-NDEPHWFRSA-N 0 0 488.414 8.716 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccc(Cl)cc4)nc3c1[C@@H]2c1ccccc1 ZINC000002440166 520270139 /nfs/dbraw/zinc/27/01/39/520270139.db2.gz LBYHRSIIAUMQLX-JOCHJYFZSA-N 0 0 486.959 5.524 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@H](c1cccn1-c1cccc([N+](=O)[O-])c1)Nc1ccc3ccccc3c12 ZINC000001167693 520270629 /nfs/dbraw/zinc/27/06/29/520270629.db2.gz YOFOPOMZJDOQTJ-MUUNZHRXSA-N 0 0 463.537 6.848 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccccc2Cl)o1 ZINC000002906614 520270687 /nfs/dbraw/zinc/27/06/87/520270687.db2.gz SJQYXLKXOCIUFX-MUUNZHRXSA-N 0 0 453.969 8.063 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccccc1OC(=O)c1ccccc1 ZINC000003664257 520272578 /nfs/dbraw/zinc/27/25/78/520272578.db2.gz HBLGETGERIVNPQ-PMERELPUSA-N 0 0 473.572 7.369 50 30 JKEARN CCCCCSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850228 520274010 /nfs/dbraw/zinc/27/40/10/520274010.db2.gz QQBSVZZDKLLTSY-IBGZPJMESA-N 0 0 475.456 5.981 50 30 JKEARN CCCCCSc1nc2n(n1)[C@@H](c1ccc(OCC)c(OC)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850870 520274293 /nfs/dbraw/zinc/27/42/93/520274293.db2.gz IBIOSLSFHKUIHH-QFIPXVFZSA-N 0 0 470.639 5.626 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccc(F)c(Cl)c1 ZINC000012402209 520288166 /nfs/dbraw/zinc/28/81/66/520288166.db2.gz DIYMIBJMDQDDBU-QHCPKHFHSA-N 0 0 494.872 5.200 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)CCC1CCCCC1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000002427150 520289768 /nfs/dbraw/zinc/28/97/68/520289768.db2.gz OALWBKKJXKONTM-AREMUKBSSA-N 0 0 490.566 5.450 50 30 JKEARN CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000002998114 520294109 /nfs/dbraw/zinc/29/41/09/520294109.db2.gz YLYYDPQJMWJTRI-UHFFFAOYSA-N 0 0 487.036 6.928 50 30 JKEARN CCCOc1c(OC)cccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000016392983 520296401 /nfs/dbraw/zinc/29/64/01/520296401.db2.gz NDRXRLCPEOVRJJ-VWLOTQADSA-N 0 0 481.633 5.964 50 30 JKEARN CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000016392980 520297687 /nfs/dbraw/zinc/29/76/87/520297687.db2.gz NDRXRLCPEOVRJJ-RUZDIDTESA-N 0 0 481.633 5.964 50 30 JKEARN CCCOc1ccc(C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)c2nc3ccccc3o2)cc1 ZINC000033825569 520326116 /nfs/dbraw/zinc/32/61/16/520326116.db2.gz XSRJNBZFULPTER-RCCKNPSSSA-N 0 0 473.525 6.066 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009506991 520330159 /nfs/dbraw/zinc/33/01/59/520330159.db2.gz AIIVVNQQPMPVBN-XMMPIXPASA-N 0 0 474.557 5.852 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009275319 520331136 /nfs/dbraw/zinc/33/11/36/520331136.db2.gz PSYKJRZYZGYDDF-SANMLTNESA-N 0 0 470.569 5.772 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009462686 520331561 /nfs/dbraw/zinc/33/15/61/520331561.db2.gz WMVQWPAEMHDRRN-DEOSSOPVSA-N 0 0 460.530 5.678 50 30 JKEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2OC)cc1 ZINC000002531418 520338497 /nfs/dbraw/zinc/33/84/97/520338497.db2.gz RCZJGSHBADQOOF-JVWAILMASA-N 0 0 481.549 5.163 50 30 JKEARN CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009731349 520339294 /nfs/dbraw/zinc/33/92/94/520339294.db2.gz KBOVCFONSPJBSD-UHFFFAOYSA-N 0 0 479.661 6.580 50 30 JKEARN CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1 ZINC000033400674 520391549 /nfs/dbraw/zinc/39/15/49/520391549.db2.gz RRSKMSANYZGFTF-DEDYPNTBSA-N 0 0 464.499 5.432 50 30 JKEARN CCOC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009008239 520398990 /nfs/dbraw/zinc/39/89/90/520398990.db2.gz BPHZGAXHRQHDJZ-XAYXJRQQSA-N 0 0 477.977 5.669 50 30 JKEARN CCCC[N@H+](C)Cc1c2c(c(C)cc1[O-])C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647738 520417285 /nfs/dbraw/zinc/41/72/85/520417285.db2.gz VRUUNMIPXBSLSV-MTJSOVHGSA-N 0 0 470.363 6.057 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006162449 520419757 /nfs/dbraw/zinc/41/97/57/520419757.db2.gz QMYLKSAZQQFVNV-AREMUKBSSA-N 0 0 474.601 5.727 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000006162454 520419890 /nfs/dbraw/zinc/41/98/90/520419890.db2.gz BSWKDOJSWDQNDA-JIPXPUAJSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016736714 520419967 /nfs/dbraw/zinc/41/99/67/520419967.db2.gz TYSKHVSZKOFERD-MPUSPQBPSA-N 0 0 454.526 5.049 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312792 520421930 /nfs/dbraw/zinc/42/19/30/520421930.db2.gz HWNIBFMJWYNWSE-XHCCPWGMSA-N 0 0 483.564 5.577 50 30 JKEARN CCCCN(C)S(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(C#N)c1)n2C1CCCC1 ZINC000023453597 520430044 /nfs/dbraw/zinc/43/00/44/520430044.db2.gz NRRHPUAXHNSYHT-UHFFFAOYSA-N 0 0 482.675 5.736 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000006162442 520431646 /nfs/dbraw/zinc/43/16/46/520431646.db2.gz BSWKDOJSWDQNDA-IDISGSTGSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009464920 520431900 /nfs/dbraw/zinc/43/19/00/520431900.db2.gz HHNFUNPRFHQGKX-MMTVBGGISA-N 0 0 497.591 5.620 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009508055 520432040 /nfs/dbraw/zinc/43/20/40/520432040.db2.gz ZKNUQLIDGGVELS-VWLOTQADSA-N 0 0 468.509 5.708 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312793 520432100 /nfs/dbraw/zinc/43/21/00/520432100.db2.gz HWNIBFMJWYNWSE-WINIVTDRSA-N 0 0 483.564 5.577 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424094 520432798 /nfs/dbraw/zinc/43/27/98/520432798.db2.gz QDESVDZVXYRWMP-MHZLTWQESA-N 0 0 499.563 5.068 50 30 JKEARN CCO[C@@]12CC(C)(C)C[C@@](C)(CC3=C1/C(=N/NS(=O)(=O)c1ccccc1)CC(C)(C)C3)C2 ZINC000008385074 520455923 /nfs/dbraw/zinc/45/59/23/520455923.db2.gz VSDWFEUDRGJUOS-JDRGGMLOSA-N 0 0 458.668 5.833 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009470995 520467615 /nfs/dbraw/zinc/46/76/15/520467615.db2.gz KTBDQFSDDMRQEZ-HHHXNRCGSA-N 0 0 499.563 5.068 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008859761 520469269 /nfs/dbraw/zinc/46/92/69/520469269.db2.gz QHOJXLWUHMCMFL-VWLOTQADSA-N 0 0 472.541 5.048 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162533 520486430 /nfs/dbraw/zinc/48/64/30/520486430.db2.gz UELAMTFGTHSVQT-HHHXNRCGSA-N 0 0 489.612 5.702 50 30 JKEARN CCOC(=O)C1=C(C)NC(Cl)=C(/C=N/OCc2ccc(F)cc2Cl)[C@H]1c1ccc(Cl)cc1 ZINC000020405654 520494683 /nfs/dbraw/zinc/49/46/83/520494683.db2.gz MXZOONTVJQBMIY-XHDTVTNOSA-N 0 0 497.781 6.309 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2C)c(C)s1 ZINC000000650616 520495550 /nfs/dbraw/zinc/49/55/50/520495550.db2.gz KBMGVPQKQXWVMV-RUZDIDTESA-N 0 0 486.033 6.128 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1 ZINC000000647888 520495624 /nfs/dbraw/zinc/49/56/24/520495624.db2.gz MKWKFDDFYPNYIZ-NDEPHWFRSA-N 0 0 489.612 5.730 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C ZINC000002111095 520495644 /nfs/dbraw/zinc/49/56/44/520495644.db2.gz LEODYCWENZMRRE-SANMLTNESA-N 0 0 497.994 6.206 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(Br)c2)o1 ZINC000000648642 520495975 /nfs/dbraw/zinc/49/59/75/520495975.db2.gz DSPNGBSHEGMAID-HSZRJFAPSA-N 0 0 486.362 5.152 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1 ZINC000001002998 520496017 /nfs/dbraw/zinc/49/60/17/520496017.db2.gz KDRSFIYIQLGMGQ-QHCPKHFHSA-N 0 0 475.463 5.408 50 30 JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020647974 520496381 /nfs/dbraw/zinc/49/63/81/520496381.db2.gz PDKUJSCTWHKGKM-QRVIBDJDSA-N 0 0 471.981 5.931 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(F)cc2Cl)o1 ZINC000000648657 520496452 /nfs/dbraw/zinc/49/64/52/520496452.db2.gz SQYWXJNHSSTZHD-QHCPKHFHSA-N 0 0 459.901 5.182 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000002845174 520497689 /nfs/dbraw/zinc/49/76/89/520497689.db2.gz KCMRFVOCQGRGHV-UZUQRXQVSA-N 0 0 473.466 5.769 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001066338 520498111 /nfs/dbraw/zinc/49/81/11/520498111.db2.gz AQQXQNFREANEJJ-UZUQRXQVSA-N 0 0 466.921 5.173 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000019771469 520498231 /nfs/dbraw/zinc/49/82/31/520498231.db2.gz JKKBXKAROXUOPZ-CRICUBBOSA-N 0 0 481.976 5.282 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001066327 520498318 /nfs/dbraw/zinc/49/83/18/520498318.db2.gz AQQXQNFREANEJJ-SBUREZEXSA-N 0 0 466.921 5.173 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc2ccccc21 ZINC000000676469 520498611 /nfs/dbraw/zinc/49/86/11/520498611.db2.gz AKFGFBZQCNLRST-KCWXNJEJSA-N 0 0 497.591 5.782 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC(C)C ZINC000019761366 520498884 /nfs/dbraw/zinc/49/88/84/520498884.db2.gz FGRPUMPYWFJMLK-DCFHFQCYSA-N 0 0 475.585 5.407 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000002844991 520500341 /nfs/dbraw/zinc/50/03/41/520500341.db2.gz NFCUSWWLFUQVKX-AMGIVPHBSA-N 0 0 453.538 5.871 50 30 JKEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000012529206 520514432 /nfs/dbraw/zinc/51/44/32/520514432.db2.gz RPYSLSZJAQBKOD-BZZOAKBMSA-N 0 0 452.580 5.109 50 30 JKEARN CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccsc1 ZINC000000714174 520530669 /nfs/dbraw/zinc/53/06/69/520530669.db2.gz BTUMBJIQOVTNST-GOSISDBHSA-N 0 0 462.493 5.111 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O ZINC000008396275 520531934 /nfs/dbraw/zinc/53/19/34/520531934.db2.gz PMVWSJIVJKHUMM-ZHZULCJRSA-N 0 0 479.941 5.462 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccccc2OCc2ccccc2)C1=O ZINC000002975160 520533159 /nfs/dbraw/zinc/53/31/59/520533159.db2.gz YLQIBFKRKIQCDS-BWAHOGKJSA-N 0 0 485.605 6.372 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccccc2)C1=O ZINC000008438395 520533340 /nfs/dbraw/zinc/53/33/40/520533340.db2.gz BBDUNZRBGCITJK-ULJHMMPZSA-N 0 0 471.578 6.118 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000009680389 520533416 /nfs/dbraw/zinc/53/34/16/520533416.db2.gz IUMDGBPOBOFJHS-WQRHYEAKSA-N 0 0 463.386 5.603 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(F)c(Oc3ccccc3)c2)C1=O ZINC000002898779 520535162 /nfs/dbraw/zinc/53/51/62/520535162.db2.gz JVMSERLGEKSZOT-XQNSMLJCSA-N 0 0 491.540 6.170 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(Br)c2)C1=O ZINC000002969672 520535933 /nfs/dbraw/zinc/53/59/33/520535933.db2.gz YXJQVWNAYDRRFG-SFQUDFHCSA-N 0 0 460.349 5.001 50 30 JKEARN CCOC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002406591 520544644 /nfs/dbraw/zinc/54/46/44/520544644.db2.gz VOOGYQOEDKQOQS-QHCPKHFHSA-N 0 0 453.589 5.110 50 30 JKEARN CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001795604 520544793 /nfs/dbraw/zinc/54/47/93/520544793.db2.gz IMDFZWSDHGPNHO-QFIPXVFZSA-N 0 0 474.007 5.455 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cccc(Br)c1 ZINC000015945265 520556992 /nfs/dbraw/zinc/55/69/92/520556992.db2.gz VLGAXXUSVQAKDB-QUOYTPRUSA-N 0 0 474.449 6.223 50 30 JKEARN CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000009428417 520559898 /nfs/dbraw/zinc/55/98/98/520559898.db2.gz JPFOKGQLDJGZRP-LECRTAGSSA-N 0 0 468.381 5.893 50 30 JKEARN CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000009428693 520560546 /nfs/dbraw/zinc/56/05/46/520560546.db2.gz GIGJBXKRJXNQAI-TYPSIBJGSA-N 0 0 467.488 5.605 50 30 JKEARN CCCCN1C(=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000012420039 520562106 /nfs/dbraw/zinc/56/21/06/520562106.db2.gz JFVLLNVGDPYIEM-OAQYLSRUSA-N 0 0 491.337 5.310 50 30 JKEARN CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000009846427 520564338 /nfs/dbraw/zinc/56/43/38/520564338.db2.gz 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30 JKEARN CCOc1ccc(C(=O)/C(=C\c2ccc(N(CC)CC)cc2)c2nc3ccccc3s2)cc1 ZINC000027025941 520872352 /nfs/dbraw/zinc/87/23/52/520872352.db2.gz BNOWLKOAQUPDIS-LYBHJNIJSA-N 0 0 456.611 6.965 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2F)cc1Cl ZINC000016733411 520873376 /nfs/dbraw/zinc/87/33/76/520873376.db2.gz MTRBPAXGXCXBKS-QFIPXVFZSA-N 0 0 475.944 5.271 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(OC)cc2)cc1 ZINC000032943144 520873768 /nfs/dbraw/zinc/87/37/68/520873768.db2.gz DOTHFTPVYALHMI-UHFFFAOYSA-N 0 0 456.546 5.016 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000012311281 520874971 /nfs/dbraw/zinc/87/49/71/520874971.db2.gz ZRAVDOMLVQIBJT-FQEVSTJZSA-N 0 0 464.345 5.007 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733417 520876680 /nfs/dbraw/zinc/87/66/80/520876680.db2.gz SSXMLGOWFQWQOC-DEOSSOPVSA-N 0 0 493.991 5.166 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000016805218 520877677 /nfs/dbraw/zinc/87/76/77/520877677.db2.gz CLIQERPXIQDGPX-AREMUKBSSA-N 0 0 455.554 5.789 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@H]2c2ccc(OC)cc2)cc1C ZINC000016805292 520878671 /nfs/dbraw/zinc/87/86/71/520878671.db2.gz LOYOECATSKEADN-SANMLTNESA-N 0 0 471.553 5.489 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000016732477 520878819 /nfs/dbraw/zinc/87/88/19/520878819.db2.gz HWSLRFOVHQLKQL-QFIPXVFZSA-N 0 0 457.954 5.087 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(F)c2)cc1Cl ZINC000016733479 520880013 /nfs/dbraw/zinc/88/00/13/520880013.db2.gz ROGFRBQCFPKSBS-OAQYLSRUSA-N 0 0 455.869 5.249 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000009271299 520880824 /nfs/dbraw/zinc/88/08/24/520880824.db2.gz UVEATMPTROBDBJ-JOCHJYFZSA-N 0 0 483.351 5.566 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1Cl ZINC000009969591 520881181 /nfs/dbraw/zinc/88/11/81/520881181.db2.gz IYZMOXGSELFGAB-OAQYLSRUSA-N 0 0 455.869 5.249 50 30 JKEARN CCN(CC)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(SC(F)F)cc3)S2)cc1 ZINC000012112560 520881213 /nfs/dbraw/zinc/88/12/13/520881213.db2.gz OHJCXSSYPWUEQL-RUDKWAFVSA-N 0 0 462.591 5.012 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009275637 520882018 /nfs/dbraw/zinc/88/20/18/520882018.db2.gz BOPLYGNYCRUCLQ-QHCPKHFHSA-N 0 0 490.625 6.239 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009994182 520882315 /nfs/dbraw/zinc/88/23/15/520882315.db2.gz MEMKNWCYCHEVRB-VWLOTQADSA-N 0 0 470.569 5.869 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016742169 520894728 /nfs/dbraw/zinc/89/47/28/520894728.db2.gz URWKFMZIOXACRB-RUZDIDTESA-N 0 0 491.540 5.254 50 30 JKEARN CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc42)N[C@H]3c2ccc(F)cc2)cc1 ZINC000002963223 520894874 /nfs/dbraw/zinc/89/48/74/520894874.db2.gz JTTJCIXUEGISKI-RBBQXQBVSA-N 0 0 491.606 8.225 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731501 520894962 /nfs/dbraw/zinc/89/49/62/520894962.db2.gz GFDOLBGXBAYVEA-RUZDIDTESA-N 0 0 474.532 5.487 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009291608 520895282 /nfs/dbraw/zinc/89/52/82/520895282.db2.gz QJNCPMDPLVGTLB-RUZDIDTESA-N 0 0 490.556 5.734 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016731443 520897092 /nfs/dbraw/zinc/89/70/92/520897092.db2.gz XWHSYWWPKSUPEQ-VWLOTQADSA-N 0 0 474.532 5.487 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731499 520897441 /nfs/dbraw/zinc/89/74/41/520897441.db2.gz GFDOLBGXBAYVEA-VWLOTQADSA-N 0 0 474.532 5.487 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009463644 520908539 /nfs/dbraw/zinc/90/85/39/520908539.db2.gz LIMMJBLHJRCYDY-WINIVTDRSA-N 0 0 498.579 5.362 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009463639 520908557 /nfs/dbraw/zinc/90/85/57/520908557.db2.gz LIMMJBLHJRCYDY-UZTOHYMASA-N 0 0 498.579 5.362 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009424103 520909119 /nfs/dbraw/zinc/90/91/19/520909119.db2.gz HTLKPSLCZRKYTM-QYBDOPJKSA-N 0 0 487.552 5.560 50 30 JKEARN CCCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 ZINC000009019073 520909713 /nfs/dbraw/zinc/90/97/13/520909713.db2.gz JJDPRAWZODDGIX-SSEXGKCCSA-N 0 0 494.635 7.322 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009358641 520909829 /nfs/dbraw/zinc/90/98/29/520909829.db2.gz WTHFTUOMEDYNIZ-VWLOTQADSA-N 0 0 489.524 5.008 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009329159 520909965 /nfs/dbraw/zinc/90/99/65/520909965.db2.gz WTHFTUOMEDYNIZ-RUZDIDTESA-N 0 0 489.524 5.008 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000016286235 520917270 /nfs/dbraw/zinc/91/72/70/520917270.db2.gz HCILPYIMPFJEKG-XDHUDOTRSA-N 0 0 451.588 5.462 50 30 JKEARN CCOC(=O)Cn1cc(/C=C2/S/C(=N/c3ccccc3)N(Cc3cccnc3)C2=O)c2ccccc21 ZINC000009261130 520918879 /nfs/dbraw/zinc/91/88/79/520918879.db2.gz RMNNTXLNQMHFIT-ZZMJZEAISA-N 0 0 496.592 5.404 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000016294170 520921490 /nfs/dbraw/zinc/92/14/90/520921490.db2.gz VRGKTSHGUKMGRB-FQRUVTKNSA-N 0 0 462.565 5.207 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3c(ccc4ccccc43)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000001445923 520923487 /nfs/dbraw/zinc/92/34/87/520923487.db2.gz BFVDFZIKBBKTIB-MNNSJKJDSA-N 0 0 462.593 7.237 50 30 JKEARN CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc1 ZINC000009111192 520923597 /nfs/dbraw/zinc/92/35/97/520923597.db2.gz JBHBEXNGSREJNZ-ONOMSOESSA-N 0 0 455.577 6.651 50 30 JKEARN CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)cc2)cc1 ZINC000009860936 520923781 /nfs/dbraw/zinc/92/37/81/520923781.db2.gz DJRJWBAPCKRWTC-RCRUUEGKSA-N 0 0 467.613 6.521 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000012349912 520923887 /nfs/dbraw/zinc/92/38/87/520923887.db2.gz DVLLZHNLKTVYJU-HMILPKGGSA-N 0 0 488.653 6.570 50 30 JKEARN CCN(CC)c1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccccc3)C2)cc1 ZINC000000685697 520924034 /nfs/dbraw/zinc/92/40/34/520924034.db2.gz KSXUUEVWOWFWOE-XJFCNFDWSA-N 0 0 479.624 6.453 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012347056 520924296 /nfs/dbraw/zinc/92/42/96/520924296.db2.gz RVYHYFXPSWUCJM-HSZRJFAPSA-N 0 0 456.590 5.212 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000000848042 520924334 /nfs/dbraw/zinc/92/43/34/520924334.db2.gz WAEMYDGMLNXCGQ-IDISGSTGSA-N 0 0 474.601 5.076 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013557 520924364 /nfs/dbraw/zinc/92/43/64/520924364.db2.gz MQNQUGDKJKKGIY-SANMLTNESA-N 0 0 475.608 5.915 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000012349908 520924502 /nfs/dbraw/zinc/92/45/02/520924502.db2.gz DVLLZHNLKTVYJU-VKGTZQKMSA-N 0 0 488.653 6.570 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008445082 520924526 /nfs/dbraw/zinc/92/45/26/520924526.db2.gz XFIPYPUOCDRJIT-SSEXGKCCSA-N 0 0 493.651 6.986 50 30 JKEARN CCOc1ccc(C2=C(/C=C\C(=O)c3cccs3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000033400346 520928094 /nfs/dbraw/zinc/92/80/94/520928094.db2.gz ZPWZYRIVWMVFRR-MAABLUSNSA-N 0 0 482.576 7.661 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009374884 521033366 /nfs/dbraw/zinc/03/33/66/521033366.db2.gz YOVMLPUABRNABP-NOTUDOMSSA-N 0 0 459.929 5.921 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009243578 521034111 /nfs/dbraw/zinc/03/41/11/521034111.db2.gz OBODMTMBMNSHJP-NOTUDOMSSA-N 0 0 470.481 5.176 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000001219481 521035398 /nfs/dbraw/zinc/03/53/98/521035398.db2.gz FYBTVGHYPAZBBP-NHHXKRIFSA-N 0 0 485.536 5.285 50 30 JKEARN CC1CCN(c2ccc(CN=Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)cc2[N+](=O)[O-])CC1 ZINC000016609333 521038465 /nfs/dbraw/zinc/03/84/65/521038465.db2.gz FNEZLWXNIUURJD-HIUVJMHLSA-N 0 0 478.368 5.852 50 30 JKEARN CCC(=O)N(C)CCc1cc2c(c(OC)c1C=NNc1c(Cl)cc(Cl)cc1Cl)OCO2 ZINC000009344462 521081663 /nfs/dbraw/zinc/08/16/63/521081663.db2.gz GSUMOOZTXLVRTE-KIBLKLHPSA-N 0 0 486.783 5.241 50 30 JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccccc1 ZINC000009419767 521085162 /nfs/dbraw/zinc/08/51/62/521085162.db2.gz HNYPRUZASBJBNC-IZBTWGKQSA-N 0 0 469.320 6.293 50 30 JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccccc1 ZINC000009345346 521085604 /nfs/dbraw/zinc/08/56/04/521085604.db2.gz AMBGQTASRFMHAR-YMSBRDKKSA-N 0 0 452.865 5.779 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccc(F)cc1 ZINC000012413041 521089333 /nfs/dbraw/zinc/08/93/33/521089333.db2.gz IRAIJXTYUVMPEQ-WOVHNISZSA-N 0 0 489.568 5.598 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc(F)cc1 ZINC000014944106 521089409 /nfs/dbraw/zinc/08/94/09/521089409.db2.gz IRAIJXTYUVMPEQ-YPCDYVTLSA-N 0 0 489.568 5.598 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccccc1F ZINC000014944729 521089497 /nfs/dbraw/zinc/08/94/97/521089497.db2.gz LHCVEHSMDAJVFR-GOHWNWGWSA-N 0 0 489.568 5.598 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccccc1F ZINC000014944725 521089848 /nfs/dbraw/zinc/08/98/48/521089848.db2.gz LHCVEHSMDAJVFR-KYTVRQNUSA-N 0 0 489.568 5.598 50 30 JKEARN CCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1 ZINC000021722228 521092162 /nfs/dbraw/zinc/09/21/62/521092162.db2.gz HXIWPXXDFSXDEE-AREMUKBSSA-N 0 0 471.557 6.527 50 30 JKEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000009805311 521101849 /nfs/dbraw/zinc/10/18/49/521101849.db2.gz BOCAEGKSTJCXLX-PNJMJVHGSA-N 0 0 494.016 5.899 50 30 JKEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000009805312 521110979 /nfs/dbraw/zinc/11/09/79/521110979.db2.gz BOCAEGKSTJCXLX-SBGXGKRISA-N 0 0 494.016 5.899 50 30 JKEARN CCOc1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 ZINC000009907645 521112208 /nfs/dbraw/zinc/11/22/08/521112208.db2.gz NEAZNWMHAPGZGI-AKBIMGJMSA-N 0 0 466.672 7.362 50 30 JKEARN CCCC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000009357523 521117898 /nfs/dbraw/zinc/11/78/98/521117898.db2.gz VCUGLAXNEHRRGZ-HHKSSKBBSA-N 0 0 474.424 5.482 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2cccc3ccccc23)N(Cc2cccc3ccccc32)C1=O ZINC000009272545 521121575 /nfs/dbraw/zinc/12/15/75/521121575.db2.gz ZGQQYLMDRNJEPZ-UCMSSSPTSA-N 0 0 465.622 7.017 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000001459849 521167887 /nfs/dbraw/zinc/16/78/87/521167887.db2.gz FQJRLAAISVFINN-IIMAJNMQSA-N 0 0 483.587 6.202 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1cccc(Cl)c1 ZINC000009013421 521168101 /nfs/dbraw/zinc/16/81/01/521168101.db2.gz LVBZLEHWWKLCHO-WHLCRQNOSA-N 0 0 491.418 7.304 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1c(F)cccc1Cl ZINC000009779463 521168252 /nfs/dbraw/zinc/16/82/52/521168252.db2.gz CEHFBIFACILYKE-KWMCUTETSA-N 0 0 474.963 6.790 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3F)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000018181510 521168345 /nfs/dbraw/zinc/16/83/45/521168345.db2.gz KNNLTRRVPXSFCZ-AFJIDDCJSA-N 0 0 454.545 6.445 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000015745604 521168597 /nfs/dbraw/zinc/16/85/97/521168597.db2.gz XYRSYLVKMNSXRU-KCWXNJEJSA-N 0 0 452.554 6.006 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)s1 ZINC000001204867 521169018 /nfs/dbraw/zinc/16/90/18/521169018.db2.gz JYZJZEPBFUKESQ-OAQYLSRUSA-N 0 0 459.409 6.064 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000035973762 521236063 /nfs/dbraw/zinc/23/60/63/521236063.db2.gz MXVLQFLCMMMBMC-CFESPSLPSA-N 0 0 459.586 5.789 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000000848116 521236311 /nfs/dbraw/zinc/23/63/11/521236311.db2.gz SPDHKXRCDRLSDH-SETSBSEESA-N 0 0 493.603 6.190 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000035973808 521236730 /nfs/dbraw/zinc/23/67/30/521236730.db2.gz PFBXIVZMFILUQU-OSKSLMEKSA-N 0 0 489.612 5.797 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009065428 521238112 /nfs/dbraw/zinc/23/81/12/521238112.db2.gz HDNZKPZECBWUIW-XMMPIXPASA-N 0 0 484.577 6.095 50 30 JKEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC ZINC000000681788 521246777 /nfs/dbraw/zinc/24/67/77/521246777.db2.gz VPIVXYCDUKJDGZ-OLILMLBXSA-N 0 0 470.569 6.082 50 30 JKEARN CCCC[S@](=O)C[C@H](O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000008589852 521258624 /nfs/dbraw/zinc/25/86/24/521258624.db2.gz YMBOMXDJQKIYJD-GSTQUKTASA-N 0 0 480.655 5.298 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008996923 521264856 /nfs/dbraw/zinc/26/48/56/521264856.db2.gz GMFLBOHNLMOINS-QFIPXVFZSA-N 0 0 493.357 5.021 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013707 521265732 /nfs/dbraw/zinc/26/57/32/521265732.db2.gz UDFQJVBQDOZJOF-ZTOMLWHTSA-N 0 0 496.582 6.225 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000009730695 521265756 /nfs/dbraw/zinc/26/57/56/521265756.db2.gz HTOWWHLHOHKLTH-CJAUYULYSA-N 0 0 481.976 5.282 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009374193 521267894 /nfs/dbraw/zinc/26/78/94/521267894.db2.gz GXRAPAYCOIWALB-MYUZEXMDSA-N 0 0 499.563 5.196 50 30 JKEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC ZINC000009731742 521269183 /nfs/dbraw/zinc/26/91/83/521269183.db2.gz UUXGFUMPSIQILZ-QFIPXVFZSA-N 0 0 450.926 5.028 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC ZINC000001123131 521269341 /nfs/dbraw/zinc/26/93/41/521269341.db2.gz MVTSUPSOFALPJQ-KWMCUTETSA-N 0 0 485.540 5.982 50 30 JKEARN CCOc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC ZINC000009731838 521269364 /nfs/dbraw/zinc/26/93/64/521269364.db2.gz SHBSARRWBNQCNP-QHCPKHFHSA-N 0 0 478.980 5.664 50 30 JKEARN CCOc1cccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccccc4)c3C#N)c3ccccc3n2)c1 ZINC000002774447 521311661 /nfs/dbraw/zinc/31/16/61/521311661.db2.gz SZBMCVRITORPMW-UHFFFAOYSA-N 0 0 489.600 7.461 50 30 JKEARN CCOc1cccc(/C=C2\S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)c1OC ZINC000002073772 521315414 /nfs/dbraw/zinc/31/54/14/521315414.db2.gz CVLJXBSWQZVPFE-NKXCCORXSA-N 0 0 458.583 6.519 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NCc4cc(OC)c(OC)c(OC)c4)c3c2C1 ZINC000033672909 521363400 /nfs/dbraw/zinc/36/34/00/521363400.db2.gz KAKVKBBSTKMCEK-UVHCEKQDSA-N 0 0 468.623 5.704 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NC(C)c4ccc(OC)c(OC)c4)c3c2C1 ZINC000033622379 521363514 /nfs/dbraw/zinc/36/35/14/521363514.db2.gz VXFABPRHRWMLAD-HVAQTUQNSA-N 0 0 452.624 6.086 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COc3ccc(Cl)cc3Cl)sc2C1 ZINC000002085565 521365866 /nfs/dbraw/zinc/36/58/66/521365866.db2.gz WCFRGHRCRBTJRW-ZDUSSCGKSA-N 0 0 451.419 6.485 50 30 JKEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 ZINC000009428521 521393958 /nfs/dbraw/zinc/39/39/58/521393958.db2.gz CSBNBFBBSSGDEX-IOYDYCAWSA-N 0 0 491.588 5.427 50 30 JKEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)c1 ZINC000009763059 521394965 /nfs/dbraw/zinc/39/49/65/521394965.db2.gz VUPUWUUTOVMRFG-MLNTVTBVSA-N 0 0 473.598 5.288 50 30 JKEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)c1 ZINC000009763058 521395397 /nfs/dbraw/zinc/39/53/97/521395397.db2.gz VUPUWUUTOVMRFG-HZVWYJMBSA-N 0 0 473.598 5.288 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000001123428 521412740 /nfs/dbraw/zinc/41/27/40/521412740.db2.gz NVSXZNDODOVONL-MHZLTWQESA-N 0 0 490.581 5.145 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3cccs3)ccc1C#N)CCCC2 ZINC000008451124 521415780 /nfs/dbraw/zinc/41/57/80/521415780.db2.gz BGQQJAFVXCORQT-UHFFFAOYSA-N 0 0 483.640 5.530 50 30 JKEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009312043 521417389 /nfs/dbraw/zinc/41/73/89/521417389.db2.gz WFTGPOZKYMLUGX-HFJWLAOPSA-N 0 0 469.537 5.187 50 30 JKEARN CCOc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008439442 521422971 /nfs/dbraw/zinc/42/29/71/521422971.db2.gz YJMSCFMJTDKZGT-SANMLTNESA-N 0 0 475.585 5.312 50 30 JKEARN CCOc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000001438200 521425232 /nfs/dbraw/zinc/42/52/32/521425232.db2.gz SCPMDXUGAGCOIG-ACSYHNTCSA-N 0 0 470.569 6.082 50 30 JKEARN CCOc1ccccc1/C=C1\Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O ZINC000009420510 521447589 /nfs/dbraw/zinc/44/75/89/521447589.db2.gz CBQKKBHLRHALRC-USHMODERSA-N 0 0 477.516 7.039 50 30 JKEARN CCOc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc2C1=O ZINC000009419995 521448377 /nfs/dbraw/zinc/44/83/77/521448377.db2.gz LCWPSVYHSWPIIT-XKZIYDEJSA-N 0 0 456.903 5.123 50 30 JKEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2C)cc1 ZINC000022135380 521463739 /nfs/dbraw/zinc/46/37/39/521463739.db2.gz DUUCAVSCLLRBLM-QPVYCHHJSA-N 0 0 466.946 6.011 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2Cl)cc1 ZINC000006195140 521481453 /nfs/dbraw/zinc/48/14/53/521481453.db2.gz ATXHFLFIZNYCIY-QHCPKHFHSA-N 0 0 491.927 5.308 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2Cl)cc1 ZINC000006195125 521482874 /nfs/dbraw/zinc/48/28/74/521482874.db2.gz ATXHFLFIZNYCIY-HSZRJFAPSA-N 0 0 491.927 5.308 50 30 JKEARN CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)Nc2ccccc2C#N)ccc1Cl ZINC000008693884 521497121 /nfs/dbraw/zinc/49/71/21/521497121.db2.gz IMGHLVJVDMVXSB-UHFFFAOYSA-N 0 0 454.939 5.071 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000015009567 521511504 /nfs/dbraw/zinc/51/15/04/521511504.db2.gz CCZHVVJIWJVGHN-KKOPTWAASA-N 0 0 479.001 6.552 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1nc(C)cc(C)n1 ZINC000015415849 521513829 /nfs/dbraw/zinc/51/38/29/521513829.db2.gz HARXSLFCNNFZRR-UHFFFAOYSA-N 0 0 473.364 5.911 50 30 JKEARN CCCN(CC(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1)Cc1nnc(-c2ccco2)o1 ZINC000082055685 521521274 /nfs/dbraw/zinc/52/12/74/521521274.db2.gz GBINMTWSGYKRCJ-UHFFFAOYSA-N 0 0 473.533 5.775 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000009846374 521528719 /nfs/dbraw/zinc/52/87/19/521528719.db2.gz RPNLKIKQYKIMJU-ZMRQUTOFSA-N 0 0 481.952 5.452 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000009846390 521528944 /nfs/dbraw/zinc/52/89/44/521528944.db2.gz VGCLBZGQSDDUCT-NMLDKSGZSA-N 0 0 488.343 5.488 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccc(Br)cc1 ZINC000016247888 521533200 /nfs/dbraw/zinc/53/32/00/521533200.db2.gz DFJJNONJYMZJQM-DVCONVQISA-N 0 0 480.815 5.391 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000009846373 521533721 /nfs/dbraw/zinc/53/37/21/521533721.db2.gz RPNLKIKQYKIMJU-LECRTAGSSA-N 0 0 481.952 5.452 50 30 JKEARN CCOC(=O)c1ccccc1CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N ZINC000006089622 521550297 /nfs/dbraw/zinc/55/02/97/521550297.db2.gz KQXOSPFOZDYRQH-UHFFFAOYSA-N 0 0 480.589 6.765 50 30 JKEARN CCOc1ccccc1NC(=O)c1c2c(sc1/N=C/c1cccc(OC)c1OC)CCCC2 ZINC000015945605 521550551 /nfs/dbraw/zinc/55/05/51/521550551.db2.gz XWMROHBOLLTUNI-JVWAILMASA-N 0 0 464.587 6.046 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000016294088 521578788 /nfs/dbraw/zinc/57/87/88/521578788.db2.gz BMTWDQARBLWGBO-RBTNQOKQSA-N 0 0 483.564 5.783 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCC(=O)c3ccccc3)nn21 ZINC000020850469 521579254 /nfs/dbraw/zinc/57/92/54/521579254.db2.gz ASZKJUKMHRQOPS-XMMPIXPASA-N 0 0 488.613 5.310 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccccc3)nn21 ZINC000020850384 521579309 /nfs/dbraw/zinc/57/93/09/521579309.db2.gz UKXUQXMWSFKOFB-HSZRJFAPSA-N 0 0 460.603 5.627 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3cccc(Cl)c3)nn21 ZINC000009856585 521581155 /nfs/dbraw/zinc/58/11/55/521581155.db2.gz LYXWADYTNBUCJX-JOCHJYFZSA-N 0 0 466.994 5.645 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)C[C@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(C)=O ZINC000000672437 521581488 /nfs/dbraw/zinc/58/14/88/521581488.db2.gz KBOQJEPTDFCZTR-IIMAJNMQSA-N 0 0 482.580 6.014 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009861088 521590693 /nfs/dbraw/zinc/59/06/93/521590693.db2.gz SVVHPDWVAMEHJU-VWLOTQADSA-N 0 0 460.574 5.337 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000016294094 521590926 /nfs/dbraw/zinc/59/09/26/521590926.db2.gz BMTWDQARBLWGBO-PIKZIKFNSA-N 0 0 483.564 5.783 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000009046375 521611232 /nfs/dbraw/zinc/61/12/32/521611232.db2.gz SVOWXUNCAXXSBN-FQEVSTJZSA-N 0 0 476.554 5.028 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009236744 521611368 /nfs/dbraw/zinc/61/13/68/521611368.db2.gz XDCSHQIUBBDWNZ-OAQYLSRUSA-N 0 0 490.581 5.535 50 30 JKEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)ccc1OC)O2 ZINC000020650365 521648308 /nfs/dbraw/zinc/64/83/08/521648308.db2.gz AURRILAWNUAQGA-BKUYFWCQSA-N 0 0 460.368 5.402 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(Br)cc2)c(C)n1 ZINC000032972811 521650302 /nfs/dbraw/zinc/65/03/02/521650302.db2.gz AMIDJZQYYVWHDN-UHFFFAOYSA-N 0 0 486.389 5.210 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000002762179 521709527 /nfs/dbraw/zinc/70/95/27/521709527.db2.gz HNXMTUPLJVDEIL-AFMDSPMNSA-N 0 0 481.614 5.255 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002927613 521709538 /nfs/dbraw/zinc/70/95/38/521709538.db2.gz SAUFFGPUSLPGEA-AJTFRIOCSA-N 0 0 490.669 5.411 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000002757659 521709565 /nfs/dbraw/zinc/70/95/65/521709565.db2.gz ALNREXGABLYHAY-MUAVYFROSA-N 0 0 497.660 6.498 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002927631 521709831 /nfs/dbraw/zinc/70/98/31/521709831.db2.gz DKGSCZMYKPYYSH-RXFWQSSRSA-N 0 0 491.609 5.073 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccsc1 ZINC000002727203 521710082 /nfs/dbraw/zinc/71/00/82/521710082.db2.gz HSPDIFNXUFPOLG-KOSHJBKYSA-N 0 0 483.655 5.415 50 30 JKEARN CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000021722912 521711787 /nfs/dbraw/zinc/71/17/87/521711787.db2.gz FXUMGWMBEGFMNU-HSZRJFAPSA-N 0 0 453.608 5.501 50 30 JKEARN CCN1c2ccc3ccccc3c2C(C)(C)/C1=C\C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000006147165 521730666 /nfs/dbraw/zinc/73/06/66/521730666.db2.gz LQBSSZBHUIJHMV-NHFJDJAPSA-N 0 0 488.653 5.899 50 30 JKEARN COc1c(Br)cc(Br)cc1/C=C1/S/C(=N/c2ccccc2)NC1=O ZINC000009310384 521776962 /nfs/dbraw/zinc/77/69/62/521776962.db2.gz JZAFETKFKKYGJY-RIYZIHGNSA-N 0 0 468.170 5.112 50 30 JKEARN CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000020617978 521791633 /nfs/dbraw/zinc/79/16/33/521791633.db2.gz ZGADPNLFQQLLRF-FOKLQQMPSA-N 0 0 463.346 6.011 50 30 JKEARN CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2cc(Cl)ccc2Cl)o1 ZINC000036611438 521792553 /nfs/dbraw/zinc/79/25/53/521792553.db2.gz BAHLQVHRHBRNJB-LIMNOBDPSA-N 0 0 465.284 5.770 50 30 JKEARN COc1c(Cl)cc(Cl)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000002189056 521840891 /nfs/dbraw/zinc/84/08/91/521840891.db2.gz JAKCLULGMWHYJG-DEOSSOPVSA-N 0 0 452.381 7.465 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCc1c(C)nn(CC)c1C ZINC000021533922 521849812 /nfs/dbraw/zinc/84/98/12/521849812.db2.gz YDBZHYGBHBFHOA-UHFFFAOYSA-N 0 0 471.527 5.499 50 30 JKEARN COc1cc(-c2cc(NC(=Nc3ccc(F)c(Cl)c3)SC)[nH]n2)cc(OC)c1OC ZINC000020440340 521894602 /nfs/dbraw/zinc/89/46/02/521894602.db2.gz DXJHYWJJTPIQIX-UHFFFAOYSA-N 0 0 450.923 5.358 50 30 JKEARN COc1cc(-c2ccc(/N=C/c3ccc(F)cc3)c(OC)c2)ccc1/N=C/c1ccc(F)cc1 ZINC000001954809 521895666 /nfs/dbraw/zinc/89/56/66/521895666.db2.gz NTQDKTVMGVGFCX-LTTYKRRRSA-N 0 0 456.492 7.150 50 30 JKEARN CCc1ccccc1NC(=S)N/N=C1/CC(C)(C)Oc2ccc(OCc3ccccc3C)cc21 ZINC000033096899 521909101 /nfs/dbraw/zinc/90/91/01/521909101.db2.gz PLWFHTKJRKVVRP-JVCXMKTPSA-N 0 0 473.642 6.388 50 30 JKEARN COc1cc(/C=C(\C(=O)c2ccc(OC(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000008915587 521922797 /nfs/dbraw/zinc/92/27/97/521922797.db2.gz NVPSBLXTKWAVBZ-KGENOOAVSA-N 0 0 473.525 6.064 50 30 biogenic JKEARN COc1cc(C=CC(=O)OCC(=O)c2c3ccccc3n(C)c2-c2ccccc2)ccc1OCC#N ZINC000010992780 521933317 /nfs/dbraw/zinc/93/33/17/521933317.db2.gz IVALDGDXYVNRRF-FYWRMAATSA-N 0 0 480.520 5.196 50 30 JKEARN COc1cc(/C=C/C(=O)c2ccc(-n3cccn3)cc2)ccc1OCC(=O)Nc1ccccc1Cl ZINC000012800662 521936332 /nfs/dbraw/zinc/93/63/32/521936332.db2.gz JLRWTGKOMYKPRL-NTUHNPAUSA-N 0 0 487.943 5.448 50 30 JKEARN COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCC#N ZINC000003353782 521937682 /nfs/dbraw/zinc/93/76/82/521937682.db2.gz REIQILYJLYMMKT-FVOPLDGLSA-N 0 0 483.735 5.141 50 30 JKEARN COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000015224638 521950090 /nfs/dbraw/zinc/95/00/90/521950090.db2.gz LVNCVACKFXYMAZ-LHHJGKSTSA-N 0 0 471.134 5.660 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(Br)c1OC ZINC000033293478 521952370 /nfs/dbraw/zinc/95/23/70/521952370.db2.gz ODOMCTZRMCXJLP-CXUHLZMHSA-N 0 0 467.772 5.320 50 30 JKEARN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OCCCC#N ZINC000009234129 521953877 /nfs/dbraw/zinc/95/38/77/521953877.db2.gz LFUBZCLWSQITEQ-CIAFOILYSA-N 0 0 499.976 5.015 50 30 JKEARN COc1cc(/C=C2\CN(C)C/C(=C/c3ccc(OCC(C)C)c(OC)c3)C2=O)ccc1OCC(C)C ZINC000020115330 521965740 /nfs/dbraw/zinc/96/57/40/521965740.db2.gz ITCAIQBPUHOOBC-UNFIKANMSA-N 0 0 493.644 5.755 50 30 JKEARN COc1cc(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)cc(Br)c1OC ZINC000002834298 521966223 /nfs/dbraw/zinc/96/62/23/521966223.db2.gz XLXQJDIYKBOSKZ-NVNXTCNLSA-N 0 0 484.824 6.023 50 30 JKEARN COc1cc(/C=C2\Oc3cc(OCc4ccc(F)cc4Cl)ccc3C2=O)cc(OC)c1OC ZINC000002416467 521968190 /nfs/dbraw/zinc/96/81/90/521968190.db2.gz YFKAGZKOADSZOG-WNFQYIGGSA-N 0 0 470.880 5.700 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1C#N ZINC000033295109 521969472 /nfs/dbraw/zinc/96/94/72/521969472.db2.gz RJWSCXFRTCICJV-OYKKKHCWSA-N 0 0 455.539 5.346 50 30 JKEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 ZINC000014359360 521974294 /nfs/dbraw/zinc/97/42/94/521974294.db2.gz TZFFMNHATQCKKM-XYOKQWHBSA-N 0 0 450.343 5.400 50 30 JKEARN COc1cc(/C=C\C(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCC#N ZINC000033666245 521982778 /nfs/dbraw/zinc/98/27/78/521982778.db2.gz REIQILYJLYMMKT-TXNVCOODSA-N 0 0 483.735 5.141 50 30 JKEARN COc1cc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)ccc1OCc1ccccc1 ZINC000012197112 521987535 /nfs/dbraw/zinc/98/75/35/521987535.db2.gz OYEZVHYHFVMSCU-HGQHNSGJSA-N 0 0 479.989 5.092 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002506447 521991059 /nfs/dbraw/zinc/99/10/59/521991059.db2.gz RLWWQOPBYRXIOI-DHRITJCHSA-N 0 0 457.914 5.027 50 30 JKEARN COc1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c1OCc1ccccc1C#N ZINC000016195741 521992922 /nfs/dbraw/zinc/99/29/22/521992922.db2.gz PGISXTCRAHWMJK-OOEWDAAOSA-N 0 0 481.808 5.941 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)ccc1O ZINC000016751479 521994039 /nfs/dbraw/zinc/99/40/39/521994039.db2.gz ZFIARAQQKPLEQN-VULFUBBASA-N 0 0 462.506 5.362 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3n2Cc2ccccc2)ccc1OCc1ccccc1 ZINC000012285140 521995817 /nfs/dbraw/zinc/99/58/17/521995817.db2.gz WKFKNDUMIYZWNI-NDZAJKAJSA-N 0 0 462.553 6.118 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc(OC)c1OC ZINC000018038103 522000416 /nfs/dbraw/zinc/00/04/16/522000416.db2.gz HTGXPLGPTLMQFV-CVKSISIWSA-N 0 0 450.560 5.656 50 30 JKEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)ccc1OCc1ccccc1 ZINC000002248533 522001049 /nfs/dbraw/zinc/00/10/49/522001049.db2.gz ILDZABSSMZQOLJ-AFUMVMLFSA-N 0 0 450.951 5.357 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Cl)c1OC ZINC000003766380 522002331 /nfs/dbraw/zinc/00/23/31/522002331.db2.gz DFXCBSANEVFRGL-VULFUBBASA-N 0 0 461.027 6.111 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccccc3)cs2)ccc1OCc1ccc(Cl)cc1Cl ZINC000031854377 522006934 /nfs/dbraw/zinc/00/69/34/522006934.db2.gz WUPORFWIMRSDHU-WKIKZPBSSA-N 0 0 484.408 7.151 50 30 JKEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000030817603 522007982 /nfs/dbraw/zinc/00/79/82/522007982.db2.gz ITLVCQUFGITALF-FMCGGJTJSA-N 0 0 456.842 5.190 50 30 JKEARN COc1cc(Br)c(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1OC ZINC000002931656 522018635 /nfs/dbraw/zinc/01/86/35/522018635.db2.gz HPLRRNSDOTUINU-DDOPLPCHSA-N 0 0 495.398 6.275 50 30 JKEARN CC[C@@H](C)Cc1c(C)sc2[nH]c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc(=O)c12 ZINC000016091140 522032449 /nfs/dbraw/zinc/03/24/49/522032449.db2.gz XNMORFCMWUVDIG-CQSZACIVSA-N 0 0 472.611 5.060 50 30 JKEARN COC(=O)c1ccc(COc2ccccc2C=CC(=O)c2ccc(NC3=NCCCS3)cc2)cc1 ZINC000033460203 522046027 /nfs/dbraw/zinc/04/60/27/522046027.db2.gz SQGNDBKZNCFDNK-SSZFMOIBSA-N 0 0 486.593 5.662 50 30 JKEARN CN(C)c1ccc(/C=N/c2sc3c(c2C#N)CCN(c2ncc(C(F)(F)F)cc2Cl)C3)cc1 ZINC000003125510 522135032 /nfs/dbraw/zinc/13/50/32/522135032.db2.gz BYUMCLACFZUEKJ-KNBZMSCYSA-N 0 0 489.954 6.066 50 30 JKEARN CN(C)c1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1 ZINC000016513047 522136507 /nfs/dbraw/zinc/13/65/07/522136507.db2.gz LSWLWAOYRVDNNW-WPWMEQJKSA-N 0 0 472.390 6.085 50 30 JKEARN COc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1 ZINC000002213319 522166215 /nfs/dbraw/zinc/16/62/15/522166215.db2.gz IGNQNKUZJNCCKI-UHFFFAOYSA-N 0 0 452.963 5.992 50 30 JKEARN COc1cc(C(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc(OC)c1OC ZINC000009422733 522172516 /nfs/dbraw/zinc/17/25/16/522172516.db2.gz QWZNHEWEOKWAQG-OEAKJJBVSA-N 0 0 499.519 5.348 50 30 JKEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Cl)c2)C3=O)cc(OC)c1OC ZINC000009210186 522172637 /nfs/dbraw/zinc/17/26/37/522172637.db2.gz RJQKMXPLDDKIMG-JMIUGGIZSA-N 0 0 466.873 5.201 50 30 JKEARN COc1cc(C(F)(F)F)nc2ccc(C#CCOC(=O)Nc3ccc(OC(F)(F)F)cc3)cc21 ZINC000008648866 522179466 /nfs/dbraw/zinc/17/94/66/522179466.db2.gz GYWUBEZACZXDNB-UHFFFAOYSA-N 0 0 484.352 5.761 50 30 JKEARN CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2[C@@H]2OC(=O)c3ccccc32)cc1 ZINC000018105380 522243989 /nfs/dbraw/zinc/24/39/89/522243989.db2.gz XAASOXOJJGCMOH-FQLXRVMXSA-N 0 0 493.607 6.238 50 30 JKEARN CN(C)c1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000022567392 522249654 /nfs/dbraw/zinc/24/96/54/522249654.db2.gz APPCXZXGERVSSN-QHCPKHFHSA-N 0 0 459.619 5.295 50 30 JKEARN CN(C)c1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009781039 522249665 /nfs/dbraw/zinc/24/96/65/522249665.db2.gz RNZNCGKXWOKMQE-JOCHJYFZSA-N 0 0 486.641 5.741 50 30 JKEARN CN(C)c1ccc([C@H]2C3C(=O)C[C@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000001458870 522250122 /nfs/dbraw/zinc/25/01/22/522250122.db2.gz AJFOEJLJOMTKOJ-RCRUUEGKSA-N 0 0 495.598 6.202 50 30 JKEARN CC[C@@H](C)Oc1c(Br)cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)cc1OC ZINC000014008663 522255470 /nfs/dbraw/zinc/25/54/70/522255470.db2.gz RLUJRNBOZPDHER-ONDHQXCVSA-N 0 0 475.408 5.835 50 30 JKEARN CC[C@@H](C)Oc1cccc2c1cc(C(=O)N(CCC#N)Cc1cccnc1)n2Cc1ccccc1 ZINC000035908502 522274631 /nfs/dbraw/zinc/27/46/31/522274631.db2.gz TZSLCJGPYJWWAJ-JOCHJYFZSA-N 0 0 466.585 5.818 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000009731360 522307580 /nfs/dbraw/zinc/30/75/80/522307580.db2.gz FDFFFLVXDQGLHF-UHFFFAOYSA-N 0 0 499.651 6.329 50 30 JKEARN COc1cc(Cl)c(C)cc1NC=C1C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O ZINC000020575930 522509214 /nfs/dbraw/zinc/50/92/14/522509214.db2.gz UYJFIKTZFXKRDW-JAIQZWGSSA-N 0 0 492.981 5.344 50 30 JKEARN COC[C@H](C)NC(=O)C(C#N)(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1 ZINC000003337989 522601338 /nfs/dbraw/zinc/60/13/38/522601338.db2.gz ZJWWUEZGLRQBHN-HNNXBMFYSA-N 0 0 472.429 5.170 50 30 JKEARN COC1=CC[C@H](OC)C=C1/C=C/C(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccccc1 ZINC000009363779 522650806 /nfs/dbraw/zinc/65/08/06/522650806.db2.gz CZLAFFMFLVRSAK-TZTLJZABSA-N 0 0 490.397 6.587 50 30 JKEARN COc1cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc(OC)c1 ZINC000021722309 522690264 /nfs/dbraw/zinc/69/02/64/522690264.db2.gz ZLLISLKKUXJKCS-RUZDIDTESA-N 0 0 459.502 5.509 50 30 JKEARN CO/N=C1\CC(C)(C)Cc2c(-c3ccn(C(=O)Nc4cccc(Cl)c4)n3)sc(SC)c21 ZINC000012367029 522737884 /nfs/dbraw/zinc/73/78/84/522737884.db2.gz CNHZMWUMBPQCFX-YZSQISJMSA-N 0 0 475.039 6.390 50 30 JKEARN CO/N=C1\CC(C)(C)Cc2c(-c3ccn(C(=O)c4cccc(C(F)(F)F)c4)n3)sc(SC)c21 ZINC000012367017 522738139 /nfs/dbraw/zinc/73/81/39/522738139.db2.gz XRPRBDLEUFDYTR-OGLMXYFKSA-N 0 0 493.576 6.364 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\CC(C)C/C(=C\c2cc(OC)c(OC)cc2OC)C1=O ZINC000012475005 522817627 /nfs/dbraw/zinc/81/76/27/522817627.db2.gz RZDYFENYNMZGPB-ROUMAOROSA-N 0 0 468.546 5.204 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3cccc(Cl)c3)ccc2C1=O ZINC000009215695 522820154 /nfs/dbraw/zinc/82/01/54/522820154.db2.gz FLXVBIZJUWULQU-MYKKPKGFSA-N 0 0 452.890 5.561 50 30 JKEARN COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)cc1OC ZINC000009504966 522831705 /nfs/dbraw/zinc/83/17/05/522831705.db2.gz AJJBNEMSLBQOOG-AREMUKBSSA-N 0 0 476.573 5.265 50 30 JKEARN COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC ZINC000001076862 522833131 /nfs/dbraw/zinc/83/31/31/522833131.db2.gz ZHDPUBMEEQXBKK-SLQAJWMNSA-N 0 0 470.569 6.000 50 30 JKEARN COc1cc(OC)c([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020568771 522835039 /nfs/dbraw/zinc/83/50/39/522835039.db2.gz OZIBGJYWKYTZFN-VWLOTQADSA-N 0 0 483.605 5.192 50 30 JKEARN COc1cc(OC)c([C@H]2c3c([nH]nc3-c3ccccc3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009597469 522837564 /nfs/dbraw/zinc/83/75/64/522837564.db2.gz NUCVLXIPKBLSRL-JOCHJYFZSA-N 0 0 459.546 5.303 50 30 JKEARN COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O ZINC000009846979 522868219 /nfs/dbraw/zinc/86/82/19/522868219.db2.gz YPYRLYHPYOYZSF-UDWIEESQSA-N 0 0 472.299 6.270 50 30 JKEARN COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O ZINC000027570806 522869167 /nfs/dbraw/zinc/86/91/67/522869167.db2.gz UWQVEGJSJZKEHM-MYYYXRDXSA-N 0 0 458.533 5.727 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCc2cccc(Cl)c2)c1 ZINC000000627325 522878834 /nfs/dbraw/zinc/87/88/34/522878834.db2.gz KZIBUSBYGDBMPE-DEOSSOPVSA-N 0 0 465.977 5.696 50 30 JKEARN 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COc1ccc(C(F)(F)F)cc1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 ZINC000000720587 523795560 /nfs/dbraw/zinc/79/55/60/523795560.db2.gz RKNAUNVMDYQCEJ-UHFFFAOYSA-N 0 0 486.784 5.941 50 30 JKEARN CCc1ccc(-c2n[nH]c3c2[C@H](c2cc(OC)c(OC)cc2OC)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009597471 523852181 /nfs/dbraw/zinc/85/21/81/523852181.db2.gz BTKPADUZACDJBR-XMMPIXPASA-N 0 0 487.600 5.866 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3cccc(OC)c3O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000015018370 523876206 /nfs/dbraw/zinc/87/62/06/523876206.db2.gz WBSCECCSPNKGBM-NKXCCORXSA-N 0 0 458.583 6.334 50 30 JKEARN COc1ccc(CC(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)cc1 ZINC000002158804 523907702 /nfs/dbraw/zinc/90/77/02/523907702.db2.gz PPFBKUAFHATKME-UHFFFAOYSA-N 0 0 487.559 6.525 50 30 JKEARN COCCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000009720405 523931709 /nfs/dbraw/zinc/93/17/09/523931709.db2.gz QKTWMFYAMFOUMS-QHCPKHFHSA-N 0 0 470.038 5.477 50 30 JKEARN COc1ccc(CCN2C(=O)CS/C2=N\c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC ZINC000013468501 523944433 /nfs/dbraw/zinc/94/44/33/523944433.db2.gz PQYJFKAAZSVIMN-USHMODERSA-N 0 0 492.441 5.547 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000027522626 523945566 /nfs/dbraw/zinc/94/55/66/523945566.db2.gz FNOWWZMZQDZBOG-PNJMJVHGSA-N 0 0 477.561 5.037 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)s1 ZINC000009805139 523968538 /nfs/dbraw/zinc/96/85/38/523968538.db2.gz JLJWLWMZRGTTGP-UPCLLVRISA-N 0 0 472.006 5.261 50 30 JKEARN CN1CCc2c(C#N)c(N=CC3=CC(=[NH+][N-]c4cccc(Br)c4)C=CC3=O)sc2C1 ZINC000009934827 523994688 /nfs/dbraw/zinc/99/46/88/523994688.db2.gz UFQLLTIARFKBJG-YPAHDUIOSA-N 0 0 480.391 6.242 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000035973771 524006588 /nfs/dbraw/zinc/00/65/88/524006588.db2.gz INNQNHQEXVCSJO-CFESPSLPSA-N 0 0 458.602 5.456 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000019761238 524006817 /nfs/dbraw/zinc/00/68/17/524006817.db2.gz ASLDUKCWEUMMEJ-BIUIGEDTSA-N 0 0 484.423 6.697 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F ZINC000020573286 524006843 /nfs/dbraw/zinc/00/68/43/524006843.db2.gz BCRITIBDEDSVNX-NNSISHGFSA-N 0 0 467.968 6.182 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000035981160 524007127 /nfs/dbraw/zinc/00/71/27/524007127.db2.gz MILXDAKWVSPOIY-GTQUEGJOSA-N 0 0 484.423 6.697 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000000976050 524007404 /nfs/dbraw/zinc/00/74/04/524007404.db2.gz CTBCVCBQDBCCCY-FMISHOMQSA-N 0 0 481.614 5.469 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br ZINC000035973799 524008292 /nfs/dbraw/zinc/00/82/92/524008292.db2.gz BIBYABZCDDPSRZ-WEVXLUSXSA-N 0 0 494.429 6.152 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3F)S/C2=N\c2ccccc2F)cc1 ZINC000009428012 524019163 /nfs/dbraw/zinc/01/91/63/524019163.db2.gz NKRUAXKJMWFMTE-DCBAJMHUSA-N 0 0 481.524 5.134 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009763285 524019554 /nfs/dbraw/zinc/01/95/54/524019554.db2.gz WCISSJOZUKSJDH-DCBAJMHUSA-N 0 0 497.979 5.648 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009763641 524019748 /nfs/dbraw/zinc/01/97/48/524019748.db2.gz OBKIPEPIRJBBPA-SBGXGKRISA-N 0 0 493.560 5.003 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009777537 524019767 /nfs/dbraw/zinc/01/97/67/524019767.db2.gz PBZQPDADXIZTMY-YRUIYKTESA-N 0 0 481.524 5.134 50 30 JKEARN COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 ZINC000009846432 524020129 /nfs/dbraw/zinc/02/01/29/524020129.db2.gz ULZXDWSYTMQDQD-GUMONVLZSA-N 0 0 473.598 5.473 50 30 JKEARN COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccccc2)cc1 ZINC000009601151 524020143 /nfs/dbraw/zinc/02/01/43/524020143.db2.gz RAWWTYVKXZWZJR-XOFWUJAUSA-N 0 0 479.989 5.509 50 30 JKEARN COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009851085 524020185 /nfs/dbraw/zinc/02/01/85/524020185.db2.gz NECBYIYHYIVJLZ-DCBAJMHUSA-N 0 0 481.524 5.134 50 30 JKEARN COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009846411 524020515 /nfs/dbraw/zinc/02/05/15/524020515.db2.gz WAZNIIHWPHYARI-DCBAJMHUSA-N 0 0 497.979 5.648 50 30 JKEARN COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccccc3F)S/C2=N\c2ccccc2F)cc1 ZINC000009846489 524020739 /nfs/dbraw/zinc/02/07/39/524020739.db2.gz JHBCNSKJGJCIBC-DCBAJMHUSA-N 0 0 481.524 5.134 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\CCc2ccccc2)N(c2ccc(F)cc2)C1=O ZINC000004106276 524031807 /nfs/dbraw/zinc/03/18/07/524031807.db2.gz XDKGEHVOPNSAIX-ILRPLKKTSA-N 0 0 496.032 6.569 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\Cc2ccccc2)N(C2CCCCC2)C1=O ZINC000004108297 524031859 /nfs/dbraw/zinc/03/18/59/524031859.db2.gz NTMJCSMBBFCKLO-NPGCFZLRSA-N 0 0 470.063 6.515 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O ZINC000004106258 524031896 /nfs/dbraw/zinc/03/18/96/524031896.db2.gz CRBCHQFZZUJFBN-JOCBWQILSA-N 0 0 485.968 6.797 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000013634081 524033430 /nfs/dbraw/zinc/03/34/30/524033430.db2.gz VZWAGRHAVHUPEK-WNARCLILSA-N 0 0 473.613 5.961 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000006197659 524033820 /nfs/dbraw/zinc/03/38/20/524033820.db2.gz VZWAGRHAVHUPEK-ULNHTAIJSA-N 0 0 473.613 5.961 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000009122193 524034147 /nfs/dbraw/zinc/03/41/47/524034147.db2.gz ATHKXCRWLSETKL-MUUNZHRXSA-N 0 0 499.607 5.751 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc(C(F)(F)F)c2)N(C2CCCCC2)C1=O ZINC000004108371 524035771 /nfs/dbraw/zinc/03/57/71/524035771.db2.gz VQDOUSLLKGLVIV-GALLXPHZSA-N 0 0 489.588 7.012 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc(-c3ccccc3)cc2)N(c2ccccc2)C1=O ZINC000033691781 524035786 /nfs/dbraw/zinc/03/57/86/524035786.db2.gz MOMHRJWQURJFIH-GROPNIIDSA-N 0 0 491.641 7.532 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O ZINC000004105635 524035790 /nfs/dbraw/zinc/03/57/90/524035790.db2.gz AOWOBTLOYMYSRD-KZKDCJJISA-N 0 0 451.523 6.144 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc(Cl)c2)N(c2ccc(O)cc2)C1=O ZINC000004109147 524035828 /nfs/dbraw/zinc/03/58/28/524035828.db2.gz UOVZMYNXXNMPKH-JXAXBCJLSA-N 0 0 465.987 6.224 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(F)cc2)C1=O ZINC000004109127 524036094 /nfs/dbraw/zinc/03/60/94/524036094.db2.gz FVGITBMFRSIUDS-KZKDCJJISA-N 0 0 467.978 6.658 50 30 JKEARN CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000000883143 524040404 /nfs/dbraw/zinc/04/04/04/524040404.db2.gz DYVDWEJZXRTCHQ-PBBNMVCDSA-N 0 0 454.570 6.246 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013703 524052033 /nfs/dbraw/zinc/05/20/33/524052033.db2.gz QFUWBHOZSNHTJE-BTYSJIOQSA-N 0 0 480.583 6.388 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 ZINC000009354092 524052409 /nfs/dbraw/zinc/05/24/09/524052409.db2.gz SKNLQBZSCNXVPH-QYBDOPJKSA-N 0 0 453.538 5.351 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000009507529 524052591 /nfs/dbraw/zinc/05/25/91/524052591.db2.gz MSVRLRJBEACVHP-MHZLTWQESA-N 0 0 485.580 5.361 50 30 JKEARN CCc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1 ZINC000012413282 524052768 /nfs/dbraw/zinc/05/27/68/524052768.db2.gz ZTQPQKIIXDGEIL-OAQYLSRUSA-N 0 0 458.627 6.369 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000009122194 524052772 /nfs/dbraw/zinc/05/27/72/524052772.db2.gz ATHKXCRWLSETKL-NDEPHWFRSA-N 0 0 499.607 5.751 50 30 JKEARN CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)s1 ZINC000000718188 524056637 /nfs/dbraw/zinc/05/66/37/524056637.db2.gz PMNKPWZDMFFPCI-XGCWNURASA-N 0 0 460.599 6.307 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000008894400 524060085 /nfs/dbraw/zinc/06/00/85/524060085.db2.gz DGPMYNPTAUSBNN-HSZRJFAPSA-N 0 0 488.996 6.603 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccccc3F)sc2c1 ZINC000009358920 524060361 /nfs/dbraw/zinc/06/03/61/524060361.db2.gz HERANXRCFFGDAN-QHCPKHFHSA-N 0 0 488.540 5.789 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3F)sc2c1 ZINC000009435425 524060371 /nfs/dbraw/zinc/06/03/71/524060371.db2.gz MVGTZUHHPGKYMK-QHCPKHFHSA-N 0 0 472.541 6.089 50 30 JKEARN CCc1cccc(C)c1NC(=S)N/N=C1\C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21 ZINC000003041191 524066086 /nfs/dbraw/zinc/06/60/86/524066086.db2.gz IYNWCIFXYOFZGO-FAJYDZGRSA-N 0 0 480.996 5.587 50 30 JKEARN CCc1cccc(C)c1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000003041882 524066382 /nfs/dbraw/zinc/06/63/82/524066382.db2.gz KPUVBTAFPHJVAD-NFFVHWSESA-N 0 0 463.006 5.448 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(C)cc2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729076 524071161 /nfs/dbraw/zinc/07/11/61/524071161.db2.gz AGCCPIYFOSKXDE-UHFFFAOYSA-N 0 0 458.581 5.123 50 30 JKEARN Cc1ccc2oc(-c3cccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)c3)nc2c1 ZINC000003211760 524086460 /nfs/dbraw/zinc/08/64/60/524086460.db2.gz CWJSWPXQXXIPFN-JFLMPSFJSA-N 0 0 457.327 7.576 50 30 JKEARN Cc1ccc2occ([C@@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)c(=O)c2c1 ZINC000016426387 524099431 /nfs/dbraw/zinc/09/94/31/524099431.db2.gz DZDNNJMLGREJLW-JMQGSBJISA-N 0 0 482.605 6.759 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000000707971 524107514 /nfs/dbraw/zinc/10/75/14/524107514.db2.gz DNUKFLKWOCQEEK-JIPXPUAJSA-N 0 0 457.570 5.543 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850411 524107834 /nfs/dbraw/zinc/10/78/34/524107834.db2.gz UEESVMVBNSITES-QHCPKHFHSA-N 0 0 462.594 5.984 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000009271190 524108567 /nfs/dbraw/zinc/10/85/67/524108567.db2.gz YKPUHPBCGLFMRJ-LJQANCHMSA-N 0 0 484.961 5.213 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850396 524108859 /nfs/dbraw/zinc/10/88/59/524108859.db2.gz HNJNSGOZJQRSPI-HSZRJFAPSA-N 0 0 479.049 6.499 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000001174792 524109404 /nfs/dbraw/zinc/10/94/04/524109404.db2.gz CBRUDSWQAKYXQI-JOCHJYFZSA-N 0 0 456.464 5.321 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Cl)c2Cl)cc1 ZINC000001453847 524109520 /nfs/dbraw/zinc/10/95/20/524109520.db2.gz ZKNFGFJWVGSDDY-JOCHJYFZSA-N 0 0 472.368 5.713 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000001175777 524109437 /nfs/dbraw/zinc/10/94/37/524109437.db2.gz JAXANOILHBUPHT-LYZGTLIUSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccc(C)o2)cc1 ZINC000016293838 524109875 /nfs/dbraw/zinc/10/98/75/524109875.db2.gz RHOBQGXVXBOWDX-WINIVTDRSA-N 0 0 473.525 5.295 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2Br)cc1 ZINC000001202390 524110673 /nfs/dbraw/zinc/11/06/73/524110673.db2.gz NCPDIMADXNWGEN-QHCPKHFHSA-N 0 0 482.374 5.169 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4F)nn32)c1OC ZINC000020850305 524110720 /nfs/dbraw/zinc/11/07/20/524110720.db2.gz GYSCXTLXGQIXKR-JOCHJYFZSA-N 0 0 494.592 5.385 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 ZINC000009019042 524110960 /nfs/dbraw/zinc/11/09/60/524110960.db2.gz GJZPHOVOTOVOIR-YUDQIZAISA-N 0 0 478.592 6.314 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)s2)c1 ZINC000009246583 524113752 /nfs/dbraw/zinc/11/37/52/524113752.db2.gz LPLIEVJQPPVUTM-DCFHFQCYSA-N 0 0 495.641 5.395 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)o2)c1 ZINC000009113497 524114228 /nfs/dbraw/zinc/11/42/28/524114228.db2.gz IYKBKGFCMOTUNY-PPHZAIPVSA-N 0 0 461.558 5.444 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cccs2)c1 ZINC000002758854 524114778 /nfs/dbraw/zinc/11/47/78/524114778.db2.gz KFLWWSXXKLGDLL-AFMDSPMNSA-N 0 0 481.614 5.087 50 30 JKEARN COc1cccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4c(ccc5ccccc54)C=C[C@@H]3C2(C#N)C#N)c1 ZINC000008926423 524130350 /nfs/dbraw/zinc/13/03/50/524130350.db2.gz IWVOJZYGYANOJM-QVKOCQLISA-N 0 0 481.555 6.133 50 30 JKEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000001437500 524130470 /nfs/dbraw/zinc/13/04/70/524130470.db2.gz VOAGNIKZDUYOID-JMQGSBJISA-N 0 0 486.568 5.701 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4cccnc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004786947 524135280 /nfs/dbraw/zinc/13/52/80/524135280.db2.gz WCTRWASORSUZBQ-FQEVSTJZSA-N 0 0 474.586 5.079 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009597332 524135929 /nfs/dbraw/zinc/13/59/29/524135929.db2.gz UGFDXWOSTLHUQG-NRFANRHFSA-N 0 0 473.598 5.271 50 30 JKEARN Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nc3ccccc3c2=O)c1C ZINC000010211563 524137555 /nfs/dbraw/zinc/13/75/55/524137555.db2.gz OOBSOCQUILBFDV-UHFFFAOYSA-N 0 0 486.572 5.181 50 30 JKEARN Cc1ccc(C)c(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c1 ZINC000021722038 524137718 /nfs/dbraw/zinc/13/77/18/524137718.db2.gz QPAZVIBFEBBVBK-HHHXNRCGSA-N 0 0 457.599 5.984 50 30 JKEARN COc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)NC2=O)cc1 ZINC000011565464 524142481 /nfs/dbraw/zinc/14/24/81/524142481.db2.gz SLGRZEHJZNGWNC-ZAHDWXQSSA-N 0 0 473.476 5.138 50 30 JKEARN Cc1cccc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2Br)c1 ZINC000015728911 524154927 /nfs/dbraw/zinc/15/49/27/524154927.db2.gz UOAWCYGWISDGJC-UHFFFAOYSA-N 0 0 475.390 5.489 50 30 JKEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 ZINC000011691974 524156618 /nfs/dbraw/zinc/15/66/18/524156618.db2.gz DHUMHOFSQOQEJV-IPPBACCNSA-N 0 0 468.948 5.571 50 30 JKEARN Cc1ccc(C)c(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)c1 ZINC000020726290 524159270 /nfs/dbraw/zinc/15/92/70/524159270.db2.gz IVRIGLDDJXKYCX-QCWLDUFUSA-N 0 0 473.642 6.443 50 30 JKEARN Cc1ccc(C)c(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(OCc4ccc(F)cc4)cc32)c1 ZINC000020727789 524159288 /nfs/dbraw/zinc/15/92/88/524159288.db2.gz KNUXHLPNZKLVOW-BGABXYSRSA-N 0 0 477.605 6.273 50 30 JKEARN Cc1cccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729063 524159595 /nfs/dbraw/zinc/15/95/95/524159595.db2.gz KGRVYCOCXYAIRI-UHFFFAOYSA-N 0 0 458.581 5.177 50 30 JKEARN Cc1ccc(C)c(OCC(=O)Nc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)c1 ZINC000013941653 524169003 /nfs/dbraw/zinc/16/90/03/524169003.db2.gz LTFXDJQJMZMTPE-VGOFMYFVSA-N 0 0 464.359 5.980 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000012416344 524169014 /nfs/dbraw/zinc/16/90/14/524169014.db2.gz KCWKOCBFUFAVRI-QYBDOPJKSA-N 0 0 488.584 5.896 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000000717661 524171186 /nfs/dbraw/zinc/17/11/86/524171186.db2.gz GGPVWUFBIMLXHP-CJAUYULYSA-N 0 0 463.599 5.604 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2ccc(C)s2)c1 ZINC000009246586 524172589 /nfs/dbraw/zinc/17/25/89/524172589.db2.gz LPLIEVJQPPVUTM-HRFSGMKKSA-N 0 0 495.641 5.395 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)s2)c1 ZINC000009434819 524172649 /nfs/dbraw/zinc/17/26/49/524172649.db2.gz ARVYBWFJVAHWQQ-XHCCPWGMSA-N 0 0 477.626 5.913 50 30 JKEARN COc1cccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)c1 ZINC000008971016 524173768 /nfs/dbraw/zinc/17/37/68/524173768.db2.gz ZNHJREAMNFIKPS-JOCHJYFZSA-N 0 0 457.570 5.496 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4C)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009942540 524188093 /nfs/dbraw/zinc/18/80/93/524188093.db2.gz RLDUQWQESFHQDI-JOCHJYFZSA-N 0 0 487.625 5.580 50 30 JKEARN Cc1cc(C(C)(C)C)ccc1[C@H]1c2c([nH]n(-c3ccccc3)c2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000009971078 524202184 /nfs/dbraw/zinc/20/21/84/524202184.db2.gz BEXQWAPFWXUVHP-HSZRJFAPSA-N 0 0 455.602 6.384 50 30 JKEARN Cc1cc(C)c(/C=N/c2ccc(-c3ccc(/N=C/c4c(C)cc(C)cc4C)c(C)c3)cc2C)c(C)c1 ZINC000002832149 524214049 /nfs/dbraw/zinc/21/40/49/524214049.db2.gz HUYKJWPXORPNOW-CQFWSYKGSA-N 0 0 472.676 9.322 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1C)NCCc1c[nH]c2ccccc12 ZINC000032943293 524216649 /nfs/dbraw/zinc/21/66/49/524216649.db2.gz FAUNDUBEFMMUDB-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(F)c1)NCCc1c[nH]c2ccccc12 ZINC000032943300 524217054 /nfs/dbraw/zinc/21/70/54/524217054.db2.gz JWGNILNSAZEWMY-UHFFFAOYSA-N 0 0 464.928 5.410 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@@H]3Sc4ccccc4N=C4c5ccccc5C(=O)C43)cc2)c1 ZINC000010059705 524224397 /nfs/dbraw/zinc/22/43/97/524224397.db2.gz BZAYKCXDWULYLP-LJAQVGFWSA-N 0 0 475.569 7.081 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=N/c4ccccc4)cc3)cc2[N+](=O)[O-])c1 ZINC000012462746 524225853 /nfs/dbraw/zinc/22/58/53/524225853.db2.gz IFIIFYFDFLHCBW-AKLOZWKMSA-N 0 0 464.481 7.288 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(F)cc2)c1 ZINC000025783307 524227462 /nfs/dbraw/zinc/22/74/62/524227462.db2.gz HPXVLFLGMDUFPP-LQKURTRISA-N 0 0 457.530 5.827 50 30 JKEARN Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)c(C)c3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009777467 524236091 /nfs/dbraw/zinc/23/60/91/524236091.db2.gz ZETNUVRDLMBPQM-UHFFFAOYSA-N 0 0 467.653 7.502 50 30 JKEARN COc1ccc(Cl)cc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021356059 524236051 /nfs/dbraw/zinc/23/60/51/524236051.db2.gz UONNRDVLLZWNEA-DEOSSOPVSA-N 0 0 479.989 6.623 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C\c2cccc(Br)c2)C(=O)N1c1ccccc1 ZINC000012462884 524245482 /nfs/dbraw/zinc/24/54/82/524245482.db2.gz WOMWPEDTHBBYNK-BNUIPMERSA-N 0 0 463.400 6.875 50 30 JKEARN Cc1cccc(C)c1NC1=NC(=S)N(c2cccc(C(F)(F)F)c2)C12CCC(C(C)(C)C)CC2 ZINC000027471894 524245947 /nfs/dbraw/zinc/24/59/47/524245947.db2.gz ACKSISFJVQZNQI-UHFFFAOYSA-N 0 0 487.635 7.722 50 30 JKEARN COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2ccccc2Cl)c1C#N ZINC000006246097 524265520 /nfs/dbraw/zinc/26/55/20/524265520.db2.gz UPZQAMDOQBVNKP-UHFFFAOYSA-N 0 0 456.998 7.550 50 30 JKEARN Cc1cccc(C)c1NC(=S)N/N=C1/c2cc(Br)ccc2N(Cc2ccccc2)C1=O ZINC000003044167 524298913 /nfs/dbraw/zinc/29/89/13/524298913.db2.gz WDRPOOZBBPPHQX-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN COc1ccccc1-n1c(SCC#N)nc2c(sc(=S)n2-c2cc(C)ccc2F)c1=O ZINC000003034649 524300219 /nfs/dbraw/zinc/30/02/19/524300219.db2.gz YZUUWBQIAFSTIR-UHFFFAOYSA-N 0 0 470.576 5.039 50 30 JKEARN COc1ccccc1/C=C(/C(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1)c1ccccc1 ZINC000021680294 524311977 /nfs/dbraw/zinc/31/19/77/524311977.db2.gz ZUIYLQOALUSUHZ-APWMPYESSA-N 0 0 454.526 5.114 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1cc(C)ccc1OC(=O)c1ccccc1Br ZINC000009272691 524314697 /nfs/dbraw/zinc/31/46/97/524314697.db2.gz DHCOGXHASNLBCL-OUKQBFOZSA-N 0 0 451.316 5.881 50 30 JKEARN Cc1cc(C)c2c(n1)sc1c2ncn(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1=O ZINC000008636822 524350372 /nfs/dbraw/zinc/35/03/72/524350372.db2.gz DAQVAVWCRSMFBR-IPPBACCNSA-N 0 0 476.565 5.358 50 30 JKEARN C[C@@H]1CCC[C@H](C)N1C(=O)CC(C#N)(CC(=O)N1[C@H](C)CCC[C@@H]1C)c1nc2ccccc2s1 ZINC000009540190 524354941 /nfs/dbraw/zinc/35/49/41/524354941.db2.gz UJCLWBBFSZLZRJ-FXELSEDVSA-N 0 0 480.678 5.417 50 30 JKEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)cc3)S2)c1 ZINC000016268922 524361214 /nfs/dbraw/zinc/36/12/14/524361214.db2.gz XVGGJJFMJXSLGM-UCQKPKSFSA-N 0 0 493.426 6.537 50 30 JKEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000009485110 524362456 /nfs/dbraw/zinc/36/24/56/524362456.db2.gz RUYJHVVEIUGZAY-YVNNLAQVSA-N 0 0 464.857 5.051 50 30 JKEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009015103 524385210 /nfs/dbraw/zinc/38/52/10/524385210.db2.gz JDFISVXSNMRDCM-QHCPKHFHSA-N 0 0 479.916 5.149 50 30 JKEARN COc1ccc(N2C(=O)C[C@@H](SC(=NCCc3ccccc3)Nc3cccc(Cl)c3)C2=O)cc1 ZINC000012420821 524391944 /nfs/dbraw/zinc/39/19/44/524391944.db2.gz CYTTXOAHBPKNDU-HSZRJFAPSA-N 0 0 494.016 5.234 50 30 JKEARN Cc1cc(C)cc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943046 524410287 /nfs/dbraw/zinc/41/02/87/524410287.db2.gz XOSBEQVOBRJFCZ-UHFFFAOYSA-N 0 0 453.590 5.291 50 30 JKEARN Cc1ccc(CN2C(=O)/C(=N\NC(=S)Nc3ccccc3C)c3cc(Br)ccc32)cc1 ZINC000003043971 524425693 /nfs/dbraw/zinc/42/56/93/524425693.db2.gz UXZZQUVPBOSLCU-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN Cc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)c1 ZINC000021722237 524427484 /nfs/dbraw/zinc/42/74/84/524427484.db2.gz OGUTZZGKNCAJIK-AREMUKBSSA-N 0 0 471.626 7.213 50 30 JKEARN Cc1cccc(COc2ccc(/C=C3\S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)cc2)c1 ZINC000033097105 524446225 /nfs/dbraw/zinc/44/62/25/524446225.db2.gz ZYGIFDINWHGYJR-MIZDMFGMSA-N 0 0 482.649 7.511 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3)cc2)c1 ZINC000009507686 524447702 /nfs/dbraw/zinc/44/77/02/524447702.db2.gz GJAVIFNERSDBNU-NDEPHWFRSA-N 0 0 490.559 5.748 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccnc3)cc2)c1 ZINC000009460935 524447928 /nfs/dbraw/zinc/44/79/28/524447928.db2.gz CQHPUFQAHCGOAJ-MHZLTWQESA-N 0 0 491.547 5.143 50 30 JKEARN Cc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2C=NN=c2[nH]c3ccccc3s2)c1 ZINC000009763221 524451529 /nfs/dbraw/zinc/45/15/29/524451529.db2.gz AVURPZLUBBLXLB-MFKUBSTISA-N 0 0 462.531 5.725 50 30 JKEARN Cc1cccc(CSc2nc3n(n2)[C@@H](c2cccc(Cl)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850070 524464389 /nfs/dbraw/zinc/46/43/89/524464389.db2.gz NFFKCDIVTXYSNB-QFIPXVFZSA-N 0 0 465.022 6.190 50 30 JKEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(OCc3ccccc3)c2)cc1 ZINC000016294119 524469959 /nfs/dbraw/zinc/46/99/59/524469959.db2.gz QOWOCFODGFPMGB-LJAQVGFWSA-N 0 0 494.591 5.881 50 30 JKEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccccc3Br)S2(=O)=O)cc1 ZINC000020558832 524486621 /nfs/dbraw/zinc/48/66/21/524486621.db2.gz UGIWHHUDWDFTON-HYARGMPZSA-N 0 0 483.387 5.244 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NCc3c(O)ccc4ccccc43)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000022742317 524497887 /nfs/dbraw/zinc/49/78/87/524497887.db2.gz RYAAZNLFXRJKHS-MZJWZYIUSA-N 0 0 484.951 5.376 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NC=CCc3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000002091761 524498118 /nfs/dbraw/zinc/49/81/18/524498118.db2.gz LNZYVNLHPCGNQF-HQUXDSKKSA-N 0 0 489.381 5.291 50 30 JKEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 ZINC000013527325 524529956 /nfs/dbraw/zinc/52/99/56/524529956.db2.gz RRYXVIHEXWLWHT-UHFFFAOYSA-N 0 0 495.674 5.483 50 30 JKEARN COc1ccccc1N=C(NN=Cc1cc(Br)ccc1O)c1ccc2ccccc2n1 ZINC000016192411 524530894 /nfs/dbraw/zinc/53/08/94/524530894.db2.gz ANLNCJPWCJOEGB-CVKSISIWSA-N 0 0 475.346 5.604 50 30 JKEARN Cc1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000009370696 524531543 /nfs/dbraw/zinc/53/15/43/524531543.db2.gz ZUTCELHSSIETLZ-BFEXVFPXSA-N 0 0 474.354 5.940 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc3ncccc23)c1 ZINC000013286114 524531898 /nfs/dbraw/zinc/53/18/98/524531898.db2.gz AWMRVJPLNVKYQU-NPGLLJSBSA-N 0 0 480.618 6.722 50 30 JKEARN Cc1cccc(N2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n43)CC2)n1 ZINC000009086095 524559966 /nfs/dbraw/zinc/55/99/66/524559966.db2.gz OBNRIMZDXFANID-UHFFFAOYSA-N 0 0 452.606 5.286 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)c(OC)c1 ZINC000021722301 524560897 /nfs/dbraw/zinc/56/08/97/524560897.db2.gz CGMRPMDXTSEQFJ-RUZDIDTESA-N 0 0 459.502 5.509 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000009264405 524561151 /nfs/dbraw/zinc/56/11/51/524561151.db2.gz YPKHCSOWYPCLQL-WRHNGFHOSA-N 0 0 495.535 6.487 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)C=Cc2ccccc2C)n1 ZINC000014671787 524578340 /nfs/dbraw/zinc/57/83/40/524578340.db2.gz CPTGQXSYXQVCAC-DHZHZOJOSA-N 0 0 487.007 5.377 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000006015292 524584887 /nfs/dbraw/zinc/58/48/87/524584887.db2.gz CUWAFTHHWNTNDW-QHCPKHFHSA-N 0 0 495.417 5.700 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C ZINC000006015322 524585779 /nfs/dbraw/zinc/58/57/79/524585779.db2.gz VCHHAGVVCMAOON-SANMLTNESA-N 0 0 474.601 5.725 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000006137169 524585856 /nfs/dbraw/zinc/58/58/56/524585856.db2.gz JAALSTVHRVYLRH-HSZRJFAPSA-N 0 0 450.966 5.591 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 ZINC000006015352 524586813 /nfs/dbraw/zinc/58/68/13/524586813.db2.gz UXYPTPOYWWBDJW-QFIPXVFZSA-N 0 0 467.363 5.064 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br ZINC000006015364 524587032 /nfs/dbraw/zinc/58/70/32/524587032.db2.gz JUYWNGREHFBBJM-QFIPXVFZSA-N 0 0 467.363 5.064 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1Cl ZINC000006137222 524587665 /nfs/dbraw/zinc/58/76/65/524587665.db2.gz VMNFGUWWRMGQRB-OAQYLSRUSA-N 0 0 457.357 5.609 50 30 JKEARN Cc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c1C ZINC000021722737 524598012 /nfs/dbraw/zinc/59/80/12/524598012.db2.gz KOJKTYUDIHORCE-MHZLTWQESA-N 0 0 457.599 5.984 50 30 JKEARN Cc1ccc(COc2c(Cl)cc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)cc1 ZINC000009763315 524627028 /nfs/dbraw/zinc/62/70/28/524627028.db2.gz AKHNDZIZKPWZEE-UHFFFAOYSA-N 0 0 483.391 7.009 50 30 JKEARN Cc1cccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1C ZINC000021722210 524628283 /nfs/dbraw/zinc/62/82/83/524628283.db2.gz UQSFAPPUFRNCGM-SANMLTNESA-N 0 0 455.558 6.745 50 30 JKEARN Cc1ccc(COc2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2)cc1 ZINC000015305863 524628550 /nfs/dbraw/zinc/62/85/50/524628550.db2.gz RQOKUQCCXVNVFL-JGCGQSQUSA-N 0 0 473.616 8.037 50 30 JKEARN Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2Br)cc1 ZINC000001158073 524629828 /nfs/dbraw/zinc/62/98/28/524629828.db2.gz HWGQILJSNKYQCI-UHFFFAOYSA-N 0 0 492.413 6.038 50 30 JKEARN Cc1ccc(CSc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000016732265 524646973 /nfs/dbraw/zinc/64/69/73/524646973.db2.gz BXRFMAJRNUARLB-UHFFFAOYSA-N 0 0 463.322 7.002 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N3)cc1 ZINC000006143650 524647624 /nfs/dbraw/zinc/64/76/24/524647624.db2.gz XLLOQLIKKGQMDY-FQEVSTJZSA-N 0 0 498.435 6.242 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)CCCC2=N3)c(C)c1 ZINC000020134134 524650444 /nfs/dbraw/zinc/65/04/44/524650444.db2.gz WPRVFERKVAGHGO-JOCHJYFZSA-N 0 0 461.547 5.117 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)c(C)c1 ZINC000020850656 524650570 /nfs/dbraw/zinc/65/05/70/524650570.db2.gz VHLUCDYLZLGIOQ-HSZRJFAPSA-N 0 0 462.594 5.984 50 30 JKEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 ZINC000009584921 524651356 /nfs/dbraw/zinc/65/13/56/524651356.db2.gz MCIAQRJUPXZUNQ-QFIPXVFZSA-N 0 0 454.555 5.258 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 ZINC000008869688 524654330 /nfs/dbraw/zinc/65/43/30/524654330.db2.gz ZATCPSIVKBURDZ-SBGXGKRISA-N 0 0 461.562 5.337 50 30 JKEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3Cl)C2=O)cc1Cl ZINC000003041878 524666340 /nfs/dbraw/zinc/66/63/40/524666340.db2.gz ZSRGNDVXRRZQFE-MEFGMAGPSA-N 0 0 485.396 5.240 50 30 JKEARN Cc1cccc(NC(=S)N/N=C2/CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)c1 ZINC000033096894 524666699 /nfs/dbraw/zinc/66/66/99/524666699.db2.gz RAYPMVBPBAWGTI-OLFWJLLRSA-N 0 0 459.615 6.134 50 30 JKEARN COc1ccccc1OCCCOc1ccc(C=NNc2nc3ccccc3s2)cc1OC ZINC000009763048 524671914 /nfs/dbraw/zinc/67/19/14/524671914.db2.gz PEIHYICMAOJHJR-YZSQISJMSA-N 0 0 463.559 5.607 50 30 JKEARN C[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4cn(CCC#N)c5ccccc45)o3)cc2C1 ZINC000009469361 524733380 /nfs/dbraw/zinc/73/33/80/524733380.db2.gz UYUITRCRWXOBPZ-OAHLLOKOSA-N 0 0 462.600 5.766 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000015836911 524743044 /nfs/dbraw/zinc/74/30/44/524743044.db2.gz LQJCHOLXGXNPDS-WTYVLRPYSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009861115 524744182 /nfs/dbraw/zinc/74/41/82/524744182.db2.gz MGTKAPCFGVJXJU-JOCHJYFZSA-N 0 0 496.405 5.095 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Nc1ccc(Cl)cc1 ZINC000009264192 524746249 /nfs/dbraw/zinc/74/62/49/524746249.db2.gz CJPWIYWLORULED-AREMUKBSSA-N 0 0 473.960 6.561 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(C[C@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)c1ccco1 ZINC000009264320 524747882 /nfs/dbraw/zinc/74/78/82/524747882.db2.gz CADYGYWEDFRXBC-XDBZFTIUSA-N 0 0 480.520 6.096 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)C[C@@H](c3ccco3)CC2=Nc2ccccc2N1C(=O)C1CCCCC1 ZINC000009264316 524748184 /nfs/dbraw/zinc/74/81/84/524748184.db2.gz VSUMGPHSHSDCAS-URAOTHONSA-N 0 0 496.607 6.769 50 30 JKEARN COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N ZINC000008934142 524764443 /nfs/dbraw/zinc/76/44/43/524764443.db2.gz OZLHIOHWBXMVOC-CYXNTTPDSA-N 0 0 465.940 5.633 50 30 JKEARN Cc1cccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)c1C ZINC000002234698 524766876 /nfs/dbraw/zinc/76/68/76/524766876.db2.gz HJHCBYFJLGIWKU-XMMPIXPASA-N 0 0 480.568 5.488 50 30 JKEARN COc1ccc(OC)c(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)c1 ZINC000009034144 524798312 /nfs/dbraw/zinc/79/83/12/524798312.db2.gz JBWLEPSMIFEDGJ-UYRXBGFRSA-N 0 0 475.497 5.294 50 30 biogenic JKEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c1 ZINC000011868608 524800921 /nfs/dbraw/zinc/80/09/21/524800921.db2.gz WRCYVEJJLBUIKO-MYYYXRDXSA-N 0 0 458.510 5.837 50 30 biogenic JKEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c1 ZINC000002439768 524800976 /nfs/dbraw/zinc/80/09/76/524800976.db2.gz IBLJDLGVCTZVIW-UUYOSTAYSA-N 0 0 481.298 5.302 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000009065474 524802162 /nfs/dbraw/zinc/80/21/62/524802162.db2.gz CLAMTZQSIHUZEM-DEOSSOPVSA-N 0 0 484.577 6.013 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000015413738 524802905 /nfs/dbraw/zinc/80/29/05/524802905.db2.gz YTLMLEWYPAMDSY-DWXRJYCRSA-N 0 0 470.594 5.757 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc(C)c(C)s1 ZINC000009275750 524803735 /nfs/dbraw/zinc/80/37/35/524803735.db2.gz XMKNBLMUQGYCBR-IBGZPJMESA-N 0 0 454.935 5.205 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)Nc1ccccc1 ZINC000021355827 524804047 /nfs/dbraw/zinc/80/40/47/524804047.db2.gz YAQVBHXIGJDILY-MHZLTWQESA-N 0 0 467.569 6.544 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCC(C)C ZINC000014605624 524804674 /nfs/dbraw/zinc/80/46/74/524804674.db2.gz AKOAONQZSKVOTR-MHZLTWQESA-N 0 0 461.606 5.084 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccc(C)cc3C)nn21 ZINC000020850653 524804723 /nfs/dbraw/zinc/80/47/23/524804723.db2.gz JIRYVFNQPCQTFQ-DEOSSOPVSA-N 0 0 474.630 5.854 50 30 JKEARN COc1ccccc1[C@H]1C2=C(C[C@@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)c1ccco1 ZINC000009264323 524805019 /nfs/dbraw/zinc/80/50/19/524805019.db2.gz CADYGYWEDFRXBC-WRHNGFHOSA-N 0 0 480.520 6.096 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)Nc1ccc(F)cc1 ZINC000021355836 524805123 /nfs/dbraw/zinc/80/51/23/524805123.db2.gz DUFREQUFUIORIR-MHZLTWQESA-N 0 0 485.559 6.683 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccsc1 ZINC000000781670 524805938 /nfs/dbraw/zinc/80/59/38/524805938.db2.gz ZNCPFHINWXHHQM-IQGLISFBSA-N 0 0 463.599 5.604 50 30 JKEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3ccc(C)cc3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000016807394 524818964 /nfs/dbraw/zinc/81/89/64/524818964.db2.gz GMRYHXSUWPXING-JOCHJYFZSA-N 0 0 487.625 5.580 50 30 JKEARN Cc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000001432342 524840011 /nfs/dbraw/zinc/84/00/11/524840011.db2.gz DWXLBRPSSMKUAS-FQEVSTJZSA-N 0 0 458.627 6.361 50 30 JKEARN COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C(=O)N/C=N/OCc1ccc(C)cc1 ZINC000008855395 524853914 /nfs/dbraw/zinc/85/39/14/524853914.db2.gz OGSITUOARXVYPC-UHFFFAOYSA-N 0 0 459.424 5.100 50 30 JKEARN COc1ccc(OC)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c1 ZINC000021722303 524859975 /nfs/dbraw/zinc/85/99/75/524859975.db2.gz WQGFUDFXRGUIJS-VWLOTQADSA-N 0 0 459.502 5.509 50 30 JKEARN COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 ZINC000017180754 524891378 /nfs/dbraw/zinc/89/13/78/524891378.db2.gz XNPFSDWVCMAYDX-MUUNZHRXSA-N 0 0 482.580 6.161 50 30 JKEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2cc(C)c(C)cc2N[C@H]3c2ccncc2)c1 ZINC000016426758 524891542 /nfs/dbraw/zinc/89/15/42/524891542.db2.gz ANYDWTLFGIKHNA-VKGTZQKMSA-N 0 0 455.558 5.695 50 30 JKEARN Cc1cc(Cl)ccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000021721970 524892912 /nfs/dbraw/zinc/89/29/12/524892912.db2.gz DPVRHCWLKTZOSS-AREMUKBSSA-N 0 0 461.949 5.860 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000010013473 524909785 /nfs/dbraw/zinc/90/97/85/524909785.db2.gz XMOYVYYWWOJPOP-DEOSSOPVSA-N 0 0 464.537 5.086 50 30 JKEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)c1 ZINC000016447524 524910354 /nfs/dbraw/zinc/91/03/54/524910354.db2.gz FJLRUXSSTBNVPZ-YVORESIASA-N 0 0 462.496 5.962 50 30 JKEARN COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 ZINC000017180752 524910492 /nfs/dbraw/zinc/91/04/92/524910492.db2.gz XNPFSDWVCMAYDX-NDEPHWFRSA-N 0 0 482.580 6.161 50 30 JKEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)c1 ZINC000016447528 524911439 /nfs/dbraw/zinc/91/14/39/524911439.db2.gz FJLRUXSSTBNVPZ-RXAIFQJESA-N 0 0 462.496 5.962 50 30 JKEARN COc1ccc(OC)c([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000001430769 524912233 /nfs/dbraw/zinc/91/22/33/524912233.db2.gz FOEATGDJKBLZJG-LJQANCHMSA-N 0 0 490.625 5.679 50 30 JKEARN COc1ccc(OC)c([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)c1 ZINC000001430257 524913578 /nfs/dbraw/zinc/91/35/78/524913578.db2.gz QGSXXIXQFAMRLJ-LJQANCHMSA-N 0 0 476.598 5.433 50 30 JKEARN Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H]([NH+]3CCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033435814 524918857 /nfs/dbraw/zinc/91/88/57/524918857.db2.gz NMXFNMZPKIWXQX-QDHXDVMYSA-N 0 0 459.678 6.124 50 30 JKEARN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=Nc4ccc(O)cc4)c4ccccc4C3c3ccccc32)cc1 ZINC000015133776 524928217 /nfs/dbraw/zinc/92/82/17/524928217.db2.gz PJEHYLWIUTWMAH-HYAQMQRZSA-N 0 0 484.555 5.654 50 30 JKEARN Cc1ccc(N2C(=O)[C@](NC(=O)c3ccccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000020069615 524929024 /nfs/dbraw/zinc/92/90/24/524929024.db2.gz FKSOPCVQCVZPMY-VWLOTQADSA-N 0 0 488.481 5.163 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009354437 524978641 /nfs/dbraw/zinc/97/86/41/524978641.db2.gz VJEIRBZVWUFLEE-FYSMJZIKSA-N 0 0 459.929 5.442 50 30 JKEARN C[C@H]1Nc2nc3ccccc3n2C(c2ccc(N(C)c3ccccc3)cc2)=C1C(=O)c1ccccc1 ZINC000020569237 525012161 /nfs/dbraw/zinc/01/21/61/525012161.db2.gz BGDZNPPISSLUKI-OAQYLSRUSA-N 0 0 470.576 6.761 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)nc1 ZINC000004133466 525020874 /nfs/dbraw/zinc/02/08/74/525020874.db2.gz YHBLRLYVPYMZKQ-JOCHJYFZSA-N 0 0 480.952 5.194 50 30 JKEARN Cc1ccccc1-n1c(=O)c2c(nc1N/N=C/c1ccccc1)-c1ccccc1CC21CCCCC1 ZINC000012436880 525025664 /nfs/dbraw/zinc/02/56/64/525025664.db2.gz FYBYJOSVBRBQNL-RUMWWMSVSA-N 0 0 474.608 6.412 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C\c2ccc(-c3cccc(Cl)c3C)o2)C(=O)N1c1ccccc1C ZINC000002073744 525041284 /nfs/dbraw/zinc/04/12/84/525041284.db2.gz OGEDSYCYWJPQBY-XMVKSMNGSA-N 0 0 499.035 8.334 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccccc1C ZINC000002073752 525041668 /nfs/dbraw/zinc/04/16/68/525041668.db2.gz CLOHQAGIGFJCMR-DUPRQXJUSA-N 0 0 468.553 7.511 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c(C)c1 ZINC000021722034 525060793 /nfs/dbraw/zinc/06/07/93/525060793.db2.gz PWUONEMRVVECJG-HHHXNRCGSA-N 0 0 457.599 5.984 50 30 JKEARN Cc1ccccc1C(=O)Nc1ccc(OC[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1 ZINC000017135875 525063154 /nfs/dbraw/zinc/06/31/54/525063154.db2.gz UMGWIWWHOGKIPQ-QFIPXVFZSA-N 0 0 478.548 5.437 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000008445771 525076584 /nfs/dbraw/zinc/07/65/84/525076584.db2.gz WMMCCTSLNLTPDE-UHFFFAOYSA-N 0 0 469.997 6.980 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(C(F)(F)C(F)(F)C(F)(F)F)cc(C)c2C#N)c(C)c1 ZINC000020602362 525078732 /nfs/dbraw/zinc/07/87/32/525078732.db2.gz YITWJDXMFRRZHO-UHFFFAOYSA-N 0 0 479.421 5.899 50 30 JKEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)(C)C)cc2)C3=O)cc1 ZINC000009052109 525091461 /nfs/dbraw/zinc/09/14/61/525091461.db2.gz ADMVGELQWJICGE-IWIPYMOSSA-N 0 0 464.539 5.377 50 30 JKEARN Cc1ccc(NC(=O)N2CCS[C@@]23c2cc(C)ccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036163879 525137304 /nfs/dbraw/zinc/13/73/04/525137304.db2.gz JIJZHUDXYKEQIZ-HHHXNRCGSA-N 0 0 468.582 5.156 50 30 JKEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)no1 ZINC000021722656 525144925 /nfs/dbraw/zinc/14/49/25/525144925.db2.gz ITKFVSKARJNSRS-DEOSSOPVSA-N 0 0 462.575 5.300 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000009264401 525150931 /nfs/dbraw/zinc/15/09/31/525150931.db2.gz TYOLAIMVNHOQOE-GDJIYFAZSA-N 0 0 479.536 6.787 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000009359422 525173456 /nfs/dbraw/zinc/17/34/56/525173456.db2.gz HGKSAOFIQSMGSB-MHZLTWQESA-N 0 0 491.547 5.143 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009597514 525185243 /nfs/dbraw/zinc/18/52/43/525185243.db2.gz XBWNWEXRFDBNQJ-JOCHJYFZSA-N 0 0 465.022 6.190 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850964 525186326 /nfs/dbraw/zinc/18/63/26/525186326.db2.gz XJXVGODUHMCFIZ-QFIPXVFZSA-N 0 0 465.022 6.190 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000015836695 525215323 /nfs/dbraw/zinc/21/53/23/525215323.db2.gz ZYPOIOBETHTFBK-HSZRJFAPSA-N 0 0 484.518 5.957 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000019901242 525217080 /nfs/dbraw/zinc/21/70/80/525217080.db2.gz KEIODEBUAJSKHE-JOCHJYFZSA-N 0 0 487.438 5.074 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 ZINC000009380044 525218972 /nfs/dbraw/zinc/21/89/72/525218972.db2.gz YCLPZLXVKZNRPI-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000009271314 525223561 /nfs/dbraw/zinc/22/35/61/525223561.db2.gz KKEBYUIQEIMIIP-JOCHJYFZSA-N 0 0 490.537 5.306 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000009275643 525223660 /nfs/dbraw/zinc/22/36/60/525223660.db2.gz UKNLUMPSICQDOC-HXUWFJFHSA-N 0 0 478.551 5.158 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC ZINC000012384445 525225970 /nfs/dbraw/zinc/22/59/70/525225970.db2.gz WVVRUQPLNGQVIT-MUUNZHRXSA-N 0 0 482.580 6.161 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(C)c4)nn32)c(OC)c1 ZINC000020850354 525226123 /nfs/dbraw/zinc/22/61/23/525226123.db2.gz PBFKLKFFUSVNDK-XMMPIXPASA-N 0 0 490.629 5.554 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2C)cc1 ZINC000016362945 525226408 /nfs/dbraw/zinc/22/64/08/525226408.db2.gz HTEIYFKMEDUWRM-SSEXGKCCSA-N 0 0 495.623 6.259 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1OC ZINC000020850728 525226732 /nfs/dbraw/zinc/22/67/32/525226732.db2.gz RDHZSPSIJGYRCA-HSZRJFAPSA-N 0 0 494.592 5.385 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccc(F)cc2)cc1 ZINC000021722133 525227316 /nfs/dbraw/zinc/22/73/16/525227316.db2.gz ZGRORVLSMKGCBA-HHHXNRCGSA-N 0 0 485.559 6.683 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2)cc1 ZINC000009482359 525227353 /nfs/dbraw/zinc/22/73/53/525227353.db2.gz JUWPBHBNTJIQNL-GDLZYMKVSA-N 0 0 481.596 5.950 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2)cc1 ZINC000015826228 525227536 /nfs/dbraw/zinc/22/75/36/525227536.db2.gz QMRUPTFKNCMELK-HHHXNRCGSA-N 0 0 467.569 6.544 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1OCc1ccccc1 ZINC000012349776 525228088 /nfs/dbraw/zinc/22/80/88/525228088.db2.gz AUBHBHVCNKYXDE-NIYFSFCBSA-N 0 0 484.581 5.343 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3nc4ccccc4n32)cc1OC ZINC000009243198 525228952 /nfs/dbraw/zinc/22/89/52/525228952.db2.gz WAKUULLBTHOPRG-IVCQMTBJSA-N 0 0 457.555 5.531 50 30 JKEARN COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 ZINC000009553507 525229609 /nfs/dbraw/zinc/22/96/09/525229609.db2.gz XKWWJAXGRWBNNX-GPNASLBKSA-N 0 0 490.603 6.905 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(C)C)[C@H]3c3cccc(OC)c3)C2)cc1 ZINC000001102625 525230057 /nfs/dbraw/zinc/23/00/57/525230057.db2.gz SOPSKBAREVMQFC-CHJDUVSTSA-N 0 0 496.607 6.260 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 ZINC000018084890 525230297 /nfs/dbraw/zinc/23/02/97/525230297.db2.gz ZFWMAKAEGRNHOO-QHCPKHFHSA-N 0 0 495.373 5.093 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccccc2Cl)cc1 ZINC000009427651 525230169 /nfs/dbraw/zinc/23/01/69/525230169.db2.gz KJGAVTXLTACVSS-HMILPKGGSA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2OC)cc1 ZINC000000808735 525230383 /nfs/dbraw/zinc/23/03/83/525230383.db2.gz NSVKQKRQFRPDOW-DCFHFQCYSA-N 0 0 475.585 5.265 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000019855291 525230428 /nfs/dbraw/zinc/23/04/28/525230428.db2.gz BCOGXURRRVNMRV-DCFHFQCYSA-N 0 0 491.584 5.026 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000000891208 525230449 /nfs/dbraw/zinc/23/04/49/525230449.db2.gz OZYNYLLYZNXAET-AREMUKBSSA-N 0 0 458.602 6.025 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2F)cc1OC ZINC000000863473 525230599 /nfs/dbraw/zinc/23/05/99/525230599.db2.gz NOLPMFAWLVVXTG-QYBDOPJKSA-N 0 0 479.548 5.156 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)s2)cc1OC ZINC000000720552 525230901 /nfs/dbraw/zinc/23/09/01/525230901.db2.gz YXXKGOBXKXZGPI-MQNRADLISA-N 0 0 466.990 6.398 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccco2)cc1 ZINC000009934359 525230953 /nfs/dbraw/zinc/23/09/53/525230953.db2.gz FWYXVYKDNNKXDA-SMSORMJASA-N 0 0 490.559 6.503 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000009514070 525231050 /nfs/dbraw/zinc/23/10/50/525231050.db2.gz GXEOHWSJAVCQQL-MMTVBGGISA-N 0 0 456.517 5.755 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000000861120 525231153 /nfs/dbraw/zinc/23/11/53/525231153.db2.gz KXOFSJXBEJOGMY-UZTOHYMASA-N 0 0 455.514 5.891 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccccc2Cl)cc1 ZINC000009358909 525231330 /nfs/dbraw/zinc/23/13/30/525231330.db2.gz KJGAVTXLTACVSS-VKGTZQKMSA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3ccccc3Cl)C2)cc1OC ZINC000009546520 525232419 /nfs/dbraw/zinc/23/24/19/525232419.db2.gz KQZUKMZWRVYODC-SOKVYYICSA-N 0 0 485.971 6.123 50 30 JKEARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(/N=C/c3ccccc3Cl)cc2)cc1 ZINC000008399579 525241230 /nfs/dbraw/zinc/24/12/30/525241230.db2.gz WISZMQVUKPADQT-CLCCEFQUSA-N 0 0 465.984 7.455 50 30 JKEARN Cc1ccccc1NC(=O)c1c2c(sc1/N=C/c1ccc(OCc3ccccc3)cc1)C[C@@H](C)CC2 ZINC000020418863 525262217 /nfs/dbraw/zinc/26/22/17/525262217.db2.gz JJHYPFYUTALVKW-JNIZBEHLSA-N 0 0 494.660 7.763 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2/CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)cc1 ZINC000033096909 525264713 /nfs/dbraw/zinc/26/47/13/525264713.db2.gz BUEFDXDPZBNRLM-OLFWJLLRSA-N 0 0 459.615 6.134 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccc(Br)cc32)cc1 ZINC000003044331 525265609 /nfs/dbraw/zinc/26/56/09/525265609.db2.gz YXOQWUSJFLIZDD-MEFGMAGPSA-N 0 0 497.393 5.134 50 30 JKEARN COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1OC ZINC000012362237 525265589 /nfs/dbraw/zinc/26/55/89/525265589.db2.gz SRBIJNJFINZRLT-SECKTWPTSA-N 0 0 463.965 5.124 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000004171949 525268874 /nfs/dbraw/zinc/26/88/74/525268874.db2.gz WWNOXFQASRCCAJ-VWLOTQADSA-N 0 0 473.533 5.070 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC ZINC000000812836 525269200 /nfs/dbraw/zinc/26/92/00/525269200.db2.gz HZILJFBKWHGTBS-QYBDOPJKSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000013583706 525270551 /nfs/dbraw/zinc/27/05/51/525270551.db2.gz NYYAWSINHFPGQF-SOHPDCFESA-N 0 0 489.619 5.882 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC ZINC000009761138 525272532 /nfs/dbraw/zinc/27/25/32/525272532.db2.gz XFFMPIPMVZKSCZ-NLDZOOGBSA-N 0 0 489.575 5.605 50 30 JKEARN COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OCc1ccccc1 ZINC000012349350 525279344 /nfs/dbraw/zinc/27/93/44/525279344.db2.gz DVSFTDDDTMAWON-UUOWRZLLSA-N 0 0 499.592 5.723 50 30 JKEARN Cc1cc([O-])c(C[N@H+]2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647756 525314023 /nfs/dbraw/zinc/31/40/23/525314023.db2.gz BKFDPBDYWISQBE-QZDMBBGESA-N 0 0 482.374 6.200 50 30 JKEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)o1 ZINC000008614962 525315434 /nfs/dbraw/zinc/31/54/34/525315434.db2.gz RRFFSXKPVFORCG-UHFFFAOYSA-N 0 0 474.948 5.674 50 30 JKEARN Cc1cc([O-])c(C[N@H+]2CCC[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020650655 525315390 /nfs/dbraw/zinc/31/53/90/525315390.db2.gz OBTKYTYNXPLKMO-KENWVSPPSA-N 0 0 482.374 6.057 50 30 JKEARN CSC1=N/C(=N\c2c(C)cccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(Cl)cc1 ZINC000020805799 525343343 /nfs/dbraw/zinc/34/33/43/525343343.db2.gz VCVMLWDTGJJHIX-OLFWJLLRSA-N 0 0 468.110 8.201 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000009272196 525369467 /nfs/dbraw/zinc/36/94/67/525369467.db2.gz MZPNJSQCPBKKPJ-RUZDIDTESA-N 0 0 474.532 5.342 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000009020020 525376176 /nfs/dbraw/zinc/37/61/76/525376176.db2.gz GRKTZGJJWPTPPP-MUUNZHRXSA-N 0 0 490.559 5.748 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000010013527 525384594 /nfs/dbraw/zinc/38/45/94/525384594.db2.gz YKHXYOAHPOFJKP-DEOSSOPVSA-N 0 0 482.527 5.225 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013767 525385027 /nfs/dbraw/zinc/38/50/27/525385027.db2.gz AXFNPONGXZJABY-PIKZIKFNSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009236708 525386753 /nfs/dbraw/zinc/38/67/53/525386753.db2.gz ABTLJVMEEDERNO-DEOSSOPVSA-N 0 0 484.577 6.013 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000009331207 525388279 /nfs/dbraw/zinc/38/82/79/525388279.db2.gz AACCBDWOQWHQLN-QHCPKHFHSA-N 0 0 476.916 5.090 50 30 JKEARN C[C@@H]1C[C@H](C)CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C1 ZINC000033324466 525388937 /nfs/dbraw/zinc/38/89/37/525388937.db2.gz ZJKSDNPQSWCRDW-GASCZTMLSA-N 0 0 456.340 5.630 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000003669534 525390983 /nfs/dbraw/zinc/39/09/83/525390983.db2.gz CYZZYOXCHXDGCL-NDEPHWFRSA-N 0 0 460.533 6.032 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)c(OC)c1 ZINC000009015051 525392252 /nfs/dbraw/zinc/39/22/52/525392252.db2.gz DRBIKDIZYLAQAV-QFIPXVFZSA-N 0 0 494.341 5.249 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1OC ZINC000009110840 525392273 /nfs/dbraw/zinc/39/22/73/525392273.db2.gz ZIEWIQKMVWSAOW-QFIPXVFZSA-N 0 0 494.341 5.249 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCC(C)C)cc1 ZINC000014605564 525393653 /nfs/dbraw/zinc/39/36/53/525393653.db2.gz YBAVOLRHVSOYFU-MHZLTWQESA-N 0 0 461.606 5.084 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1 ZINC000020850509 525394021 /nfs/dbraw/zinc/39/40/21/525394021.db2.gz RWXYTJRQWZJTTO-QFIPXVFZSA-N 0 0 464.566 5.376 50 30 JKEARN COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1 ZINC000006296869 525395509 /nfs/dbraw/zinc/39/55/09/525395509.db2.gz XEYZNRIUVYNJLO-UBOZLPQGSA-N 0 0 486.615 7.269 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000021722431 525396185 /nfs/dbraw/zinc/39/61/85/525396185.db2.gz HLZQMRKTCBLBOV-PPHZAIPVSA-N 0 0 456.542 5.845 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Oc3ccccc3)c2)cc1OC ZINC000009559955 525396674 /nfs/dbraw/zinc/39/66/74/525396674.db2.gz WGXJLNCYBRTXNW-NFBKMPQASA-N 0 0 469.537 5.500 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000019855293 525396798 /nfs/dbraw/zinc/39/67/98/525396798.db2.gz BCOGXURRRVNMRV-HRFSGMKKSA-N 0 0 491.584 5.026 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccnc2)cc1OC ZINC000009423177 525397671 /nfs/dbraw/zinc/39/76/71/525397671.db2.gz JEZRWFOMBLHUHV-PIKZIKFNSA-N 0 0 492.579 5.551 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(N(C)C)cc2)OCO4)cc1OC ZINC000012349931 525397738 /nfs/dbraw/zinc/39/77/38/525397738.db2.gz POEYYSJSIXTKSW-SONOPUAISA-N 0 0 498.579 5.457 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(C(C)(C)C)cc3)C2)cc1 ZINC000009271867 525397786 /nfs/dbraw/zinc/39/77/86/525397786.db2.gz DELQMJHZFPGBKI-SLGOVJDISA-N 0 0 494.635 6.913 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(C)=O)[C@H]3c2cccs2)cc1 ZINC000001412686 525397937 /nfs/dbraw/zinc/39/79/37/525397937.db2.gz IVDNOKNMFQRSSG-WINIVTDRSA-N 0 0 458.583 5.986 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2ccco2)cc1 ZINC000009934360 525398006 /nfs/dbraw/zinc/39/80/06/525398006.db2.gz FWYXVYKDNNKXDA-YKGWIAGDSA-N 0 0 490.559 6.503 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000009273067 525398043 /nfs/dbraw/zinc/39/80/43/525398043.db2.gz QSENQZLEFIHMDS-ONOMSOESSA-N 0 0 482.555 6.145 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccco2)cc1OC ZINC000009033741 525398056 /nfs/dbraw/zinc/39/80/56/525398056.db2.gz XORHDAIAVIRLJQ-DNOBIOAJSA-N 0 0 458.514 5.217 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)ccc2OC)cc1 ZINC000000805511 525398144 /nfs/dbraw/zinc/39/81/44/525398144.db2.gz MDTCHTXZDKBQGU-KWMCUTETSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(C)cc3)C2)cc1OC ZINC000001217773 525398255 /nfs/dbraw/zinc/39/82/55/525398255.db2.gz AFPVZZSKVSWGFM-RCRUUEGKSA-N 0 0 482.580 5.933 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)(C)C)cc2)cc1 ZINC000009272321 525398408 /nfs/dbraw/zinc/39/84/08/525398408.db2.gz LSKPQTZHCHDYGX-PBBNMVCDSA-N 0 0 452.598 6.972 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1OC ZINC000018275826 525398507 /nfs/dbraw/zinc/39/85/07/525398507.db2.gz AAVSBUOOBGXKPG-WRHNGFHOSA-N 0 0 470.525 5.412 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC(C)C)[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000009272044 525398527 /nfs/dbraw/zinc/39/85/27/525398527.db2.gz DTLPAZMSUHXOIQ-JPZYQRIQSA-N 0 0 498.598 6.781 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(F)c2)cc1OC ZINC000000709751 525398617 /nfs/dbraw/zinc/39/86/17/525398617.db2.gz BNVMNDMPSBCPFO-CRYYWNKWSA-N 0 0 462.496 5.962 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccnc2)cc1OC ZINC000009423176 525398766 /nfs/dbraw/zinc/39/87/66/525398766.db2.gz JEZRWFOMBLHUHV-LYZGTLIUSA-N 0 0 492.579 5.551 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1 ZINC000000861002 525398773 /nfs/dbraw/zinc/39/87/73/525398773.db2.gz IQKSWEVXAVPPOE-WGDIFIGCSA-N 0 0 464.487 6.694 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccc(C(C)C)cc3)C2)cc1 ZINC000010035282 525400056 /nfs/dbraw/zinc/40/00/56/525400056.db2.gz JALIULDIYICLPU-JPYJTQIMSA-N 0 0 482.506 5.845 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000028052672 525401088 /nfs/dbraw/zinc/40/10/88/525401088.db2.gz MIYPBIREAYVACR-FQRUVTKNSA-N 0 0 458.558 6.082 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000018284268 525429829 /nfs/dbraw/zinc/42/98/29/525429829.db2.gz MWVKYYDEVPGDTF-HMILPKGGSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC ZINC000013568659 525431085 /nfs/dbraw/zinc/43/10/85/525431085.db2.gz RVFWRDNCDSWGBC-XDBZFTIUSA-N 0 0 456.542 5.692 50 30 JKEARN Cc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000020850017 525433320 /nfs/dbraw/zinc/43/33/20/525433320.db2.gz NQKOHBKXJNAAPO-QFIPXVFZSA-N 0 0 475.574 5.445 50 30 JKEARN Cc1ccccc1[C@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000015837087 525433646 /nfs/dbraw/zinc/43/36/46/525433646.db2.gz NLXGNPRVEMVKPW-QHCPKHFHSA-N 0 0 468.519 6.257 50 30 JKEARN COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C(\C)c5ccccc5)nc4c32)cc1 ZINC000020160071 525442210 /nfs/dbraw/zinc/44/22/10/525442210.db2.gz BTBFHJDMTOVIAX-VURDCNJBSA-N 0 0 493.523 5.065 50 30 JKEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)cc1C ZINC000033027176 525442507 /nfs/dbraw/zinc/44/25/07/525442507.db2.gz ORHNEYGAQGPBLF-UHFFFAOYSA-N 0 0 488.975 5.982 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CS(=O)(=O)c1ccccc1 ZINC000010076270 525444429 /nfs/dbraw/zinc/44/44/29/525444429.db2.gz RLVRCXAULOICFV-FQEVSTJZSA-N 0 0 473.381 5.370 50 30 JKEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000008407256 525452438 /nfs/dbraw/zinc/45/24/38/525452438.db2.gz CHQXAFCELAFJRC-FUQOYWQNSA-N 0 0 497.532 6.672 50 30 JKEARN Cc1cccn2c(=O)c(C=NNc3ccc4ccccc4c3)c(SCc3ccccc3)nc12 ZINC000015906095 525457456 /nfs/dbraw/zinc/45/74/56/525457456.db2.gz VYIFFQSOUZVKSM-OGLMXYFKSA-N 0 0 450.567 5.894 50 30 JKEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccc(Oc3ccccc3)cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000015415859 525481025 /nfs/dbraw/zinc/48/10/25/525481025.db2.gz VEZXUQRPKCUNJR-UHFFFAOYSA-N 0 0 487.585 5.463 50 30 JKEARN COc1ccc2[nH]cc(CCNC(=NC(=O)c3cccc4ccccc43)Nc3nc(C)cc(C)n3)c2c1 ZINC000014671799 525490305 /nfs/dbraw/zinc/49/03/05/525490305.db2.gz DLWVZLKLNNWAIE-UHFFFAOYSA-N 0 0 492.583 5.177 50 30 JKEARN Cc1c(/C(CSc2ccc(Cl)cc2)=N/OCc2ccc(F)cc2Cl)sc2ncnn12 ZINC000012338602 525512592 /nfs/dbraw/zinc/51/25/92/525512592.db2.gz MUYPLNUNXGDPSC-NLRVBDNBSA-N 0 0 481.405 6.258 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3cccc4ccccc43)ccc3ccccc32)cc1 ZINC000016157789 525513495 /nfs/dbraw/zinc/51/34/95/525513495.db2.gz NXUWNQTUYHDOAU-NDZAJKAJSA-N 0 0 494.572 5.833 50 30 JKEARN Cc1c(/N=C/c2ccc(OC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000016790775 525522280 /nfs/dbraw/zinc/52/22/80/525522280.db2.gz RRUOEBLHZFRHBJ-ZBEVNHGTSA-N 0 0 498.410 5.732 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(c3ccc(F)cc3)C1=O)S2 ZINC000004106357 525546826 /nfs/dbraw/zinc/54/68/26/525546826.db2.gz AUQWWSRSDCQLBP-SMTACHQSSA-N 0 0 477.586 6.321 50 30 JKEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164219 525581051 /nfs/dbraw/zinc/58/10/51/525581051.db2.gz NAUUBVTULPHJJW-MUUNZHRXSA-N 0 0 498.608 5.164 50 30 JKEARN Cc1cc2c(cc1C)N[C@H](c1cc3c(cc1Br)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000009313163 525592751 /nfs/dbraw/zinc/59/27/51/525592751.db2.gz CNCLHPPVLNHQET-HSZRJFAPSA-N 0 0 469.379 6.017 50 30 JKEARN Cc1cc2c(cc1C)N[C@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@@H](c3ccc(F)cc3)CC1=O)N2 ZINC000016426314 525592832 /nfs/dbraw/zinc/59/28/32/525592832.db2.gz ZSXYXCDBJSUIET-DNOBIOAJSA-N 0 0 457.505 6.330 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C1=O)cn2C ZINC000009423769 525599514 /nfs/dbraw/zinc/59/95/14/525599514.db2.gz KIRKWPNELKVJQV-KIBLKLHPSA-N 0 0 480.347 6.689 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(F)cc4)c3C)C1=O)cn2C ZINC000009422273 525599554 /nfs/dbraw/zinc/59/95/54/525599554.db2.gz CWSLJIYKGSFWLJ-WYMPLXKRSA-N 0 0 457.457 5.470 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccccc4Cl)c3C)C1=O)cn2C ZINC000028182473 525599559 /nfs/dbraw/zinc/59/95/59/525599559.db2.gz PMPAMEZSYFFZEA-ROTLSHHCSA-N 0 0 459.929 6.344 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C1=O)cn2C ZINC000028182485 525599819 /nfs/dbraw/zinc/59/98/19/525599819.db2.gz NJZNQSGWKHTXQP-WKIKZPBSSA-N 0 0 453.538 6.307 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3cc(OCc4c(F)cccc4Cl)ccc3C1=O)cn2C ZINC000028182517 525599882 /nfs/dbraw/zinc/59/98/82/525599882.db2.gz IWOLYFZGYRVSFI-MRUKODCESA-N 0 0 463.892 6.175 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccccc4Cl)ccc3C1=O)cn2C ZINC000008991236 525600773 /nfs/dbraw/zinc/60/07/73/525600773.db2.gz OPRNGJBSNQUFIS-BHGWPJFGSA-N 0 0 459.885 5.676 50 30 JKEARN C[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000036093468 525621019 /nfs/dbraw/zinc/62/10/19/525621019.db2.gz IMEZFMQJVFMPCR-ZKHVIILWSA-N 0 0 452.377 5.456 50 30 JKEARN Cc1ccc(S(=O)(=O)OC2=C(C)C(=O)O[C@H](c3ccc(Br)cc3)C2(C)C)cc1 ZINC000002321446 525621412 /nfs/dbraw/zinc/62/14/12/525621412.db2.gz IKPXAUIVECDOFG-LJQANCHMSA-N 0 0 465.365 5.061 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 ZINC000009041785 525668515 /nfs/dbraw/zinc/66/85/15/525668515.db2.gz VMRGRZISMHMMJA-HXUWFJFHSA-N 0 0 478.551 5.158 50 30 JKEARN Cc1cc2nc(-c3cccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)c3)oc2cc1C ZINC000003113005 525668729 /nfs/dbraw/zinc/66/87/29/525668729.db2.gz QRERIJVREQDAOT-WYMPLXKRSA-N 0 0 450.292 6.533 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000009046644 525670249 /nfs/dbraw/zinc/67/02/49/525670249.db2.gz SQBUVTBUZMTMPE-QFIPXVFZSA-N 0 0 490.968 6.050 50 30 JKEARN Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)cc2[N+](=O)[O-])cc1 ZINC000015982382 525670385 /nfs/dbraw/zinc/67/03/85/525670385.db2.gz QMCZOWVXIPJVFQ-UUILKARUSA-N 0 0 460.555 5.787 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009339526 525670862 /nfs/dbraw/zinc/67/08/62/525670862.db2.gz QANHWTDFNYQYNY-DEOSSOPVSA-N 0 0 484.577 6.211 50 30 JKEARN Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2[N+](=O)[O-])cc1 ZINC000015979096 525671022 /nfs/dbraw/zinc/67/10/22/525671022.db2.gz UJCHFWFBRWDZDZ-MKMNVTDBSA-N 0 0 482.583 5.201 50 30 JKEARN Cc1c(C)c(C)c(C(=O)/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2)c(C)c1C ZINC000012339714 525672580 /nfs/dbraw/zinc/67/25/80/525672580.db2.gz XNTKORIQOMBWKI-OLFWJLLRSA-N 0 0 468.380 6.980 50 30 JKEARN Cc1c(C)c(C=NNc2ccc([N+](=O)[O-])cc2)c(C)c(C)c1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000012372107 525672607 /nfs/dbraw/zinc/67/26/07/525672607.db2.gz ZGTPEOMGUXFGBO-BKHCZYBLSA-N 0 0 460.494 5.629 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2C(F)(F)F)c1 ZINC000027532701 525675398 /nfs/dbraw/zinc/67/53/98/525675398.db2.gz KQWIARXAQPWWOQ-QFIPXVFZSA-N 0 0 469.507 5.652 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000000688618 525676057 /nfs/dbraw/zinc/67/60/57/525676057.db2.gz ICIXDNZMXFFNDM-HHHXNRCGSA-N 0 0 465.553 5.789 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2Cl)c1 ZINC000027532850 525676170 /nfs/dbraw/zinc/67/61/70/525676170.db2.gz CYVPKIWAMJEXEW-JOCHJYFZSA-N 0 0 470.400 5.940 50 30 JKEARN Cc1c(C2=CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2ccccc2n1Cc1cccc(F)c1 ZINC000035421359 525688384 /nfs/dbraw/zinc/68/83/84/525688384.db2.gz AKTXQFZZYPSVSU-UHFFFAOYSA-N 0 0 485.584 5.487 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@@H]3[S@](C)=O)n2)cc1 ZINC000016276228 525713549 /nfs/dbraw/zinc/71/35/49/525713549.db2.gz WRVNLOJHUUABST-VXBBYSTNSA-N 0 0 476.667 5.740 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@H](C)C(=O)Nc3c(C)cccc3C)n2)cc1 ZINC000006246185 525714221 /nfs/dbraw/zinc/71/42/21/525714221.db2.gz OLIWCWKDZNASKE-JOCHJYFZSA-N 0 0 477.633 7.332 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@H]3[S@](C)=O)n2)cc1 ZINC000016276220 525714815 /nfs/dbraw/zinc/71/48/15/525714815.db2.gz WRVNLOJHUUABST-FRWWRKKXSA-N 0 0 476.667 5.740 50 30 JKEARN Cc1ccc(-c2cc(/N=C/c3ccccc3OCc3ccccc3Cl)n(-c3ccccc3)n2)cc1 ZINC000003664614 525717065 /nfs/dbraw/zinc/71/70/65/525717065.db2.gz LZVNUYWQOKXCRS-UZWMFBFFSA-N 0 0 477.995 7.831 50 30 JKEARN C[C@@](C#N)(NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C1CC1 ZINC000009492078 525739512 /nfs/dbraw/zinc/73/95/12/525739512.db2.gz UDJQKRGAMJVEIM-QFIPXVFZSA-N 0 0 488.455 5.113 50 30 JKEARN Cc1ccc(-c2ccc(/C=N/N=C3/NC(=O)[C@H](Cc4cccc(C(F)(F)F)c4)S3)o2)cc1 ZINC000006142422 525743042 /nfs/dbraw/zinc/74/30/42/525743042.db2.gz XDFJIOJMWNITIB-ZAHDWXQSSA-N 0 0 457.477 5.438 50 30 JKEARN COc1cccc(/C=C/C(=O)c2c(C)nc3n(Cc4ccccc4)c4ccccc4n32)c1OC ZINC000008397610 525763025 /nfs/dbraw/zinc/76/30/25/525763025.db2.gz QMVPLPGYQGSXCD-WUKNDPDISA-N 0 0 451.526 5.559 50 30 JKEARN COc1cccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000016228228 525764931 /nfs/dbraw/zinc/76/49/31/525764931.db2.gz AQQCHYJFMHOHDS-KGENOOAVSA-N 0 0 461.499 5.074 50 30 JKEARN COc1cccc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c1OCc1ccccc1 ZINC000016267668 525767024 /nfs/dbraw/zinc/76/70/24/525767024.db2.gz XVUGNFRMCYQBSN-XKZIYDEJSA-N 0 0 464.974 6.128 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c1 ZINC000009419421 525767509 /nfs/dbraw/zinc/76/75/09/525767509.db2.gz HLJGKZZZLRAKRL-IMRQLAEWSA-N 0 0 463.489 6.649 50 30 JKEARN Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)Nc3ccccc3SCC#N)o2)cc1 ZINC000018754128 525768316 /nfs/dbraw/zinc/76/83/16/525768316.db2.gz XOYVCHVATLUEED-UHFFFAOYSA-N 0 0 483.549 5.728 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c1OC ZINC000009282127 525768840 /nfs/dbraw/zinc/76/88/40/525768840.db2.gz OCPVIFYTZWRGCE-JJFYIABZSA-N 0 0 457.309 6.206 50 30 JKEARN COc1cccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)c1 ZINC000015134997 525773404 /nfs/dbraw/zinc/77/34/04/525773404.db2.gz AHVOSJBQWZEZBP-CVKSISIWSA-N 0 0 484.520 5.338 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2cccc4ccccc42)CC[C@H](C(C)(C)C)C3)c1 ZINC000015946474 525774381 /nfs/dbraw/zinc/77/43/81/525774381.db2.gz BXOAHEKXVQSSQL-ANRZLXOVSA-N 0 0 496.676 8.064 50 30 JKEARN COc1cccc(/C=N/c2ccccc2Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1O ZINC000008629784 525776205 /nfs/dbraw/zinc/77/62/05/525776205.db2.gz BAYJBMUBDOEPDJ-OPEKNORGSA-N 0 0 476.367 5.730 50 30 JKEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(Cl)ccc2OC)c1 ZINC000032943285 525782246 /nfs/dbraw/zinc/78/22/46/525782246.db2.gz NMVJTVZVFDJCHH-UHFFFAOYSA-N 0 0 476.964 5.279 50 30 biogenic JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)c1 ZINC000009506781 525784960 /nfs/dbraw/zinc/78/49/60/525784960.db2.gz PRFDXGYKOMWABB-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)c1 ZINC000009411234 525785393 /nfs/dbraw/zinc/78/53/93/525785393.db2.gz GYCVKUXKJSLRHP-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009777946 525786669 /nfs/dbraw/zinc/78/66/69/525786669.db2.gz UILOHAMPATUDDS-KDYSTLNUSA-N 0 0 476.016 6.496 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013598 525787717 /nfs/dbraw/zinc/78/77/17/525787717.db2.gz NXVCENMSPRGOID-SKCUWOTOSA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 ZINC000009600940 525788454 /nfs/dbraw/zinc/78/84/54/525788454.db2.gz XHAWPWKLQFZLOS-XHCCPWGMSA-N 0 0 489.593 5.633 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000013548532 525790189 /nfs/dbraw/zinc/79/01/89/525790189.db2.gz SKPYADFWXAONIO-MUUNZHRXSA-N 0 0 493.559 6.254 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 ZINC000009275362 525790510 /nfs/dbraw/zinc/79/05/10/525790510.db2.gz RUPPZMNVVGSEJZ-OAQYLSRUSA-N 0 0 495.373 5.826 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CN2CCCCC2)cc1 ZINC000009482695 525790944 /nfs/dbraw/zinc/79/09/44/525790944.db2.gz RRBWBLANMQIMJM-MUUNZHRXSA-N 0 0 457.618 5.624 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000009462273 525791040 /nfs/dbraw/zinc/79/10/40/525791040.db2.gz UCIMPWZLTMHIDN-HHHXNRCGSA-N 0 0 494.547 5.649 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCC(=O)c4ccccc4)nn32)cc1 ZINC000020850379 525792077 /nfs/dbraw/zinc/79/20/77/525792077.db2.gz ZSWGXOXOCJQTEL-HSZRJFAPSA-N 0 0 458.587 5.220 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1 ZINC000009804797 525792445 /nfs/dbraw/zinc/79/24/45/525792445.db2.gz IAEHHTVHBGGCQC-XDBZFTIUSA-N 0 0 482.967 6.734 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Br)cc2)cc1 ZINC000009519980 525792851 /nfs/dbraw/zinc/79/28/51/525792851.db2.gz YNXSWOAGWVNLJZ-SIBVEZHUSA-N 0 0 459.387 6.737 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc1 ZINC000008430555 525793711 /nfs/dbraw/zinc/79/37/11/525793711.db2.gz DMOJISMKYCBSGH-CBZJRKILSA-N 0 0 458.945 6.357 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccc(Cl)cc3Cl)sc2NC(=O)Cc2ccccc2)cc1 ZINC000016753120 525815586 /nfs/dbraw/zinc/81/55/86/525815586.db2.gz HTZCMBSVHJBDHN-RWPZCVJISA-N 0 0 495.435 7.053 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3c(F)cccc3Cl)sc2NC(=O)Cc2ccccc2)cc1 ZINC000016753123 525815811 /nfs/dbraw/zinc/81/58/11/525815811.db2.gz KEOAVBBJXGWTMS-RWPZCVJISA-N 0 0 478.980 6.538 50 30 JKEARN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)Nc1cccc(C#N)c1 ZINC000033370170 525841187 /nfs/dbraw/zinc/84/11/87/525841187.db2.gz XFNIDVCYMJFAGG-UHFFFAOYSA-N 0 0 492.620 5.786 50 30 JKEARN Cc1ccsc1[C@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000015836654 525890799 /nfs/dbraw/zinc/89/07/99/525890799.db2.gz NGDLOANOXGZKDD-NRFANRHFSA-N 0 0 474.548 6.318 50 30 JKEARN Cc1ccsc1[C@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000015931432 525891512 /nfs/dbraw/zinc/89/15/12/525891512.db2.gz SKSDTIQMKLXXGO-FQEVSTJZSA-N 0 0 486.435 5.457 50 30 JKEARN Cc1c2c(ccc1OCc1ccc(Cl)c(Cl)c1)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009422941 525933992 /nfs/dbraw/zinc/93/39/92/525933992.db2.gz BMYGRNCUGNBEFT-WYMPLXKRSA-N 0 0 464.348 6.989 50 30 JKEARN Cc1c2c(ccc1OCc1ccc(Br)cc1)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009422689 525934954 /nfs/dbraw/zinc/93/49/54/525934954.db2.gz SZSHKCJSCAQPOO-ZMOGYAJESA-N 0 0 474.354 6.444 50 30 JKEARN CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3ccccc3I)cc2)cc1 ZINC000009355174 525949899 /nfs/dbraw/zinc/94/98/99/525949899.db2.gz OSOSACWXQDNCJJ-OVCLIPMQSA-N 0 0 499.373 6.162 50 30 JKEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)ccc3OCc3ccccc3)S2)cc1C ZINC000009907465 525969247 /nfs/dbraw/zinc/96/92/47/525969247.db2.gz SJBBYHDEURTNGW-UCQKPKSFSA-N 0 0 493.426 6.537 50 30 JKEARN Cc1c2cccc1CSCc1c(C)c(c(CCCCC#N)c(C)c1CCCCC#N)CSC2 ZINC000003132404 525974261 /nfs/dbraw/zinc/97/42/61/525974261.db2.gz CDGLLBJRKIFHIY-UHFFFAOYSA-N 0 0 476.755 8.265 50 30 JKEARN Cc1c2ccccc2nc(Sc2ccc(Br)cc2)c1C(=O)/C=C/c1ccc(F)cc1 ZINC000008762041 525976712 /nfs/dbraw/zinc/97/67/12/525976712.db2.gz WVYROAGJXGKCNQ-OVCLIPMQSA-N 0 0 478.386 7.492 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 ZINC000009600937 525983040 /nfs/dbraw/zinc/98/30/40/525983040.db2.gz XHAWPWKLQFZLOS-PPHZAIPVSA-N 0 0 489.593 5.633 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccco2)cc1 ZINC000009483128 525984135 /nfs/dbraw/zinc/98/41/35/525984135.db2.gz ANAYDAWJHLMMJV-NDEPHWFRSA-N 0 0 469.585 5.521 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 ZINC000009275366 525984305 /nfs/dbraw/zinc/98/43/05/525984305.db2.gz RUPPZMNVVGSEJZ-NRFANRHFSA-N 0 0 495.373 5.826 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCC(=O)c4ccccc4)nn32)cc1 ZINC000020850382 525984819 /nfs/dbraw/zinc/98/48/19/525984819.db2.gz ZSWGXOXOCJQTEL-QHCPKHFHSA-N 0 0 458.587 5.220 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020850145 525987112 /nfs/dbraw/zinc/98/71/12/525987112.db2.gz KDMJFRSVZMQTSH-QFIPXVFZSA-N 0 0 475.574 5.445 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1 ZINC000009968659 525987790 /nfs/dbraw/zinc/98/77/90/525987790.db2.gz BLBIGJUEVKSAJW-BCHFMIIMSA-N 0 0 459.387 6.737 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Br)cc2)cc1 ZINC000009519981 525988077 /nfs/dbraw/zinc/98/80/77/525988077.db2.gz YNXSWOAGWVNLJZ-NIYFSFCBSA-N 0 0 459.387 6.737 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc1 ZINC000008430552 525988320 /nfs/dbraw/zinc/98/83/20/525988320.db2.gz DMOJISMKYCBSGH-XGCWNURASA-N 0 0 458.945 6.357 50 30 JKEARN C[C@H](Sc1nc(=O)c2c(-c3cccs3)csc2[nH]1)C(=O)N(CCC#N)c1ccccc1 ZINC000009819163 526005118 /nfs/dbraw/zinc/00/51/18/526005118.db2.gz JIOQRSFOGLCNQR-AWEZNQCLSA-N 0 0 466.613 5.141 50 30 JKEARN C[C@@H](Sc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)C(=O)N(CCC#N)c1ccccc1 ZINC000008861868 526006603 /nfs/dbraw/zinc/00/66/03/526006603.db2.gz OEADXAUIONFAHW-QGZVFWFLSA-N 0 0 456.575 5.189 50 30 JKEARN Cc1ccc(C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)C(=O)C(F)(F)F)cc1 ZINC000027026964 526013522 /nfs/dbraw/zinc/01/35/22/526013522.db2.gz PYUAELBTVDRAKK-XSFVSMFZSA-N 0 0 466.484 6.307 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3cccnc3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2F)cc1 ZINC000001131563 526019594 /nfs/dbraw/zinc/01/95/94/526019594.db2.gz RIOAJRCSJBRHIG-XMMPIXPASA-N 0 0 453.517 5.193 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OCc3ccccc3)c2)o1 ZINC000016735215 526023789 /nfs/dbraw/zinc/02/37/89/526023789.db2.gz OPDIZJRRMZKZGN-SANMLTNESA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 ZINC000016735223 526023859 /nfs/dbraw/zinc/02/38/59/526023859.db2.gz YTKJQWFIPSEXSH-HHHXNRCGSA-N 0 0 479.532 5.946 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009272106 526025265 /nfs/dbraw/zinc/02/52/65/526025265.db2.gz BHVDRCGPQYGLGS-HSZRJFAPSA-N 0 0 476.370 5.579 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973927 526026730 /nfs/dbraw/zinc/02/67/30/526026730.db2.gz PWOAJHBQRWCYDB-AREMUKBSSA-N 0 0 496.632 7.128 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009177930 526027775 /nfs/dbraw/zinc/02/77/75/526027775.db2.gz WFLXVWCIIIEGFW-DEOSSOPVSA-N 0 0 468.578 6.313 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009046898 526027851 /nfs/dbraw/zinc/02/78/51/526027851.db2.gz WFLXVWCIIIEGFW-XMMPIXPASA-N 0 0 468.578 6.313 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009380663 526028412 /nfs/dbraw/zinc/02/84/12/526028412.db2.gz ZLHFEJYVFWKXIS-HSZRJFAPSA-N 0 0 491.385 5.606 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Br)cc2)cc1F ZINC000016732121 526028587 /nfs/dbraw/zinc/02/85/87/526028587.db2.gz HWJAVZZUAGVDTR-OAQYLSRUSA-N 0 0 481.321 5.070 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009272741 526028959 /nfs/dbraw/zinc/02/89/59/526028959.db2.gz PDVSCKUFODYRJR-JOCHJYFZSA-N 0 0 462.343 5.849 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009069663 526029823 /nfs/dbraw/zinc/02/98/23/526029823.db2.gz WWUFACJMBCPGCG-RUZDIDTESA-N 0 0 496.632 6.994 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009379979 526030133 /nfs/dbraw/zinc/03/01/33/526030133.db2.gz CPPUEPINZYKSJJ-OAQYLSRUSA-N 0 0 471.494 5.296 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009020007 526030497 /nfs/dbraw/zinc/03/04/97/526030497.db2.gz IEDKNEHEJRHTTK-XMMPIXPASA-N 0 0 468.578 6.511 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccccc2Cl)cc1 ZINC000009019407 526031701 /nfs/dbraw/zinc/03/17/01/526031701.db2.gz GZGDQUTYTIDJTH-NRFANRHFSA-N 0 0 460.942 6.041 50 30 JKEARN Cc1cc(-c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)n2c3ccccc3nc2c1C#N ZINC000006142998 526042397 /nfs/dbraw/zinc/04/23/97/526042397.db2.gz RDSQZRKCGMCLIC-ROUUACIJSA-N 0 0 458.587 5.001 50 30 JKEARN COc1cccc(CO/N=C(/C)c2cc(-c3ccc(F)cc3)n(-c3cccc(Cl)c3)c2C)c1 ZINC000035843481 526046813 /nfs/dbraw/zinc/04/68/13/526046813.db2.gz JNOIJFYJGWHPRO-YKQZZPSBSA-N 0 0 462.952 7.195 50 30 JKEARN CSc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 ZINC000044859297 526064530 /nfs/dbraw/zinc/06/45/30/526064530.db2.gz QXECTQFZJOIJGJ-RUZDIDTESA-N 0 0 486.641 6.132 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000035913042 526065077 /nfs/dbraw/zinc/06/50/77/526065077.db2.gz FYBONLHPNXWSLB-HHJKRLRDSA-N 0 0 495.666 5.554 50 30 JKEARN CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)cc1 ZINC000000709603 526065309 /nfs/dbraw/zinc/06/53/09/526065309.db2.gz NIVRUGCPUFLHMO-MYUZEXMDSA-N 0 0 456.567 6.117 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013723 526075178 /nfs/dbraw/zinc/07/51/78/526075178.db2.gz GJXDKUJFKIJQNR-KMRXNPHXSA-N 0 0 498.623 6.548 50 30 JKEARN CSc1cccc(/N=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)c1 ZINC000020224110 526085436 /nfs/dbraw/zinc/08/54/36/526085436.db2.gz YLLFXANUGSHWPN-CFRMEGHHSA-N 0 0 466.411 6.542 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Br)cc1F ZINC000009261281 526089675 /nfs/dbraw/zinc/08/96/75/526089675.db2.gz WNDNAEFQMUVRBE-KEBDBYFISA-N 0 0 488.357 6.026 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000033097109 526090960 /nfs/dbraw/zinc/09/09/60/526090960.db2.gz OVMHOQGDRFINIP-XPPYDUCYSA-N 0 0 490.072 7.684 50 30 JKEARN Cc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1c(C)cccc1C ZINC000016362427 526098503 /nfs/dbraw/zinc/09/85/03/526098503.db2.gz YDZNLVKLVCJFQX-MNBJERMJSA-N 0 0 481.665 7.654 50 30 JKEARN CSc1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984396 526107987 /nfs/dbraw/zinc/10/79/87/526107987.db2.gz YTKOXTXSIJZKEL-UHFFFAOYSA-N 0 0 459.951 5.851 50 30 JKEARN Cc1ccc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4ccc(C(C)C)cc4)cc3)sc2n1 ZINC000013574229 526132206 /nfs/dbraw/zinc/13/22/06/526132206.db2.gz SLDMQQUCLUXFFC-VIZOYTHASA-N 0 0 455.583 6.459 50 30 JKEARN CSc1cccc(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1 ZINC000003041352 526137859 /nfs/dbraw/zinc/13/78/59/526137859.db2.gz CWAQIIQKJWNEBQ-MEFGMAGPSA-N 0 0 485.009 5.439 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc3nc(-c4ccc(C(C)(C)C)cc4)oc3c2)c1 ZINC000003082911 526151998 /nfs/dbraw/zinc/15/19/98/526151998.db2.gz KFTDCGKWGCYWPA-MZJWZYIUSA-N 0 0 463.375 7.319 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/CCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000009721100 526152726 /nfs/dbraw/zinc/15/27/26/526152726.db2.gz QKIGHVIRPTYOLS-AUEPDCJTSA-N 0 0 460.250 5.311 50 30 JKEARN COc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 ZINC000012371589 526197601 /nfs/dbraw/zinc/19/76/01/526197601.db2.gz OSGRPIZQODDMGA-PNJMJVHGSA-N 0 0 477.561 5.037 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OC(C)C ZINC000009086141 526198993 /nfs/dbraw/zinc/19/89/93/526198993.db2.gz KNLSSJZADRXNOR-MHZLTWQESA-N 0 0 498.623 6.253 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000009380390 526199481 /nfs/dbraw/zinc/19/94/81/526199481.db2.gz JNGHVPHBVWOMGL-RUZDIDTESA-N 0 0 490.987 5.857 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)ccc1OCc1ccccc1 ZINC000009380259 526199656 /nfs/dbraw/zinc/19/96/56/526199656.db2.gz WJAQIFXSSWTOGA-HHHXNRCGSA-N 0 0 491.547 5.143 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)ccc1OCc1ccccc1 ZINC000009380118 526200001 /nfs/dbraw/zinc/20/00/01/526200001.db2.gz RROOFVGSOVIWCO-MUUNZHRXSA-N 0 0 490.559 5.748 50 30 JKEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000009483246 526207427 /nfs/dbraw/zinc/20/74/27/526207427.db2.gz QCPHOEPXQHPWBE-OAQYLSRUSA-N 0 0 471.645 5.432 50 30 JKEARN C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000009483250 526209884 /nfs/dbraw/zinc/20/98/84/526209884.db2.gz QCPHOEPXQHPWBE-NRFANRHFSA-N 0 0 471.645 5.432 50 30 JKEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccc(Cl)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036163903 526214746 /nfs/dbraw/zinc/21/47/46/526214746.db2.gz QCQUDFUWTFWVAP-SANMLTNESA-N 0 0 489.000 5.501 50 30 JKEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)c1cccc(Cl)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167292 526215039 /nfs/dbraw/zinc/21/50/39/526215039.db2.gz JASAKWIEJKFOQT-SANMLTNESA-N 0 0 473.985 5.109 50 30 JKEARN Cc1ccc2cc(C=NNc3nc4ccccc4c(=O)n3-c3ccccc3C)c(Cl)nc2c1 ZINC000009354567 526224351 /nfs/dbraw/zinc/22/43/51/526224351.db2.gz IRYCEFFBGLBISJ-MBTHVWNTSA-N 0 0 453.933 5.650 50 30 JKEARN CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009983682 526233882 /nfs/dbraw/zinc/23/38/82/526233882.db2.gz HFAIXTUWSFZWMS-FQEVSTJZSA-N 0 0 453.633 5.416 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)c(C)c1 ZINC000016037374 526239751 /nfs/dbraw/zinc/23/97/51/526239751.db2.gz LRPYHYCTJJZACI-QKDODKLFSA-N 0 0 474.520 5.496 50 30 JKEARN Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c2c1 ZINC000002738019 526241575 /nfs/dbraw/zinc/24/15/75/526241575.db2.gz RNFZGNSIVLGKQJ-UHFFFAOYSA-N 0 0 479.649 7.788 50 30 JKEARN Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000009614544 526249479 /nfs/dbraw/zinc/24/94/79/526249479.db2.gz DCJTYCCCKMHHFF-LFNCSFBISA-N 0 0 483.564 5.254 50 30 JKEARN Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000009614540 526249632 /nfs/dbraw/zinc/24/96/32/526249632.db2.gz IZTXELMBCWSNIT-RVQXDZDMSA-N 0 0 465.593 6.082 50 30 JKEARN C[C@H]1CCCC[C@@H]1NC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000004529237 526253560 /nfs/dbraw/zinc/25/35/60/526253560.db2.gz GYZVCLKVGZRPEX-LIRRHRJNSA-N 0 0 451.386 5.133 50 30 JKEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(OC(F)(F)F)c4)CC3)c2c1 ZINC000065034390 526256659 /nfs/dbraw/zinc/25/66/59/526256659.db2.gz HENQTGOHBJCUTO-UHFFFAOYSA-N 0 0 454.452 5.169 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(O)cc1 ZINC000008775585 526268484 /nfs/dbraw/zinc/26/84/84/526268484.db2.gz KKFRRUKWALOBBX-DEOSSOPVSA-N 0 0 472.928 5.348 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009271304 526268650 /nfs/dbraw/zinc/26/86/50/526268650.db2.gz ORTAMXCFVBXLMG-AREMUKBSSA-N 0 0 496.950 6.306 50 30 JKEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009272968 526268831 /nfs/dbraw/zinc/26/88/31/526268831.db2.gz VTCPTSZDDCYPDE-BEFAXECRSA-N 0 0 466.748 5.404 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016735025 526268864 /nfs/dbraw/zinc/26/88/64/526268864.db2.gz NIWXZDKCCDRWBB-HHHXNRCGSA-N 0 0 494.522 5.578 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009271954 526268907 /nfs/dbraw/zinc/26/89/07/526268907.db2.gz JEKHHZNQLAGHLZ-HXUWFJFHSA-N 0 0 473.743 5.820 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(OCc2ccccc2)c1)c1ccc(F)cc1 ZINC000009969580 526269081 /nfs/dbraw/zinc/26/90/81/526269081.db2.gz FYQKYAJWHFJNHU-SANMLTNESA-N 0 0 483.495 5.776 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(OCc2ccccc2)c1)c1ccc(F)cc1 ZINC000009969579 526269207 /nfs/dbraw/zinc/26/92/07/526269207.db2.gz FYQKYAJWHFJNHU-AREMUKBSSA-N 0 0 483.495 5.776 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000009380413 526269239 /nfs/dbraw/zinc/26/92/39/526269239.db2.gz WYWTZOLUYYUAHD-HXUWFJFHSA-N 0 0 452.279 5.371 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000009379688 526269613 /nfs/dbraw/zinc/26/96/13/526269613.db2.gz WYWTZOLUYYUAHD-FQEVSTJZSA-N 0 0 452.279 5.371 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009993301 526270248 /nfs/dbraw/zinc/27/02/48/526270248.db2.gz SWDCJJOYCPSZPI-HXUWFJFHSA-N 0 0 491.366 5.842 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000009403690 526270262 /nfs/dbraw/zinc/27/02/62/526270262.db2.gz MOKUZCNEGFWDPO-HXUWFJFHSA-N 0 0 452.279 5.371 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000009019866 526270591 /nfs/dbraw/zinc/27/05/91/526270591.db2.gz PQVDSSMWCOCEQD-HXUWFJFHSA-N 0 0 468.734 5.885 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nc3ccc(Br)cc3s2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000009243542 526270645 /nfs/dbraw/zinc/27/06/45/526270645.db2.gz ULAFKZYXTVJCFY-HXUWFJFHSA-N 0 0 491.366 5.842 50 30 JKEARN O=C(C1=NN(c2ccc(Cl)cc2)/C(=C2\C(=O)ON=C2c2ccccc2)S1)c1ccccc1 ZINC000008636966 526279274 /nfs/dbraw/zinc/27/92/74/526279274.db2.gz IMFWQRXFMQNIKV-FCDQGJHFSA-N 0 0 459.914 5.262 50 30 JKEARN Cc1nn(Cc2ccc(C)cc2)c(C)c1C=CC(=O)OCC(=O)c1cn(CCC#N)c2ccccc12 ZINC000015151752 526288970 /nfs/dbraw/zinc/28/89/70/526288970.db2.gz CSEXIQVUXHRZIU-BUHFOSPRSA-N 0 0 480.568 5.164 50 30 JKEARN Fc1c(F)c(F)c(N=NCc2ccccc2OCc2ccc(Cl)cc2Cl)c(F)c1F ZINC000016449057 526293617 /nfs/dbraw/zinc/29/36/17/526293617.db2.gz DQDZSBVEPVAOCY-YLKCYHHESA-N 0 0 461.217 6.714 50 30 JKEARN Fc1c(F)c(F)c(N=NCc2c(OCc3cccc4ccccc43)ccc3ccccc32)c(F)c1F ZINC000016185339 526293742 /nfs/dbraw/zinc/29/37/42/526293742.db2.gz CCKGOHSVPDYYHL-HBHSWBPBSA-N 0 0 492.447 7.714 50 30 JKEARN O=C(C1CCCCC1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264268 526299631 /nfs/dbraw/zinc/29/96/31/526299631.db2.gz RLLYGTCQBYBSNQ-PZGXJGMVSA-N 0 0 466.581 6.761 50 30 JKEARN O=C(C1CCCCC1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009264269 526300538 /nfs/dbraw/zinc/30/05/38/526300538.db2.gz RLLYGTCQBYBSNQ-ZTOMLWHTSA-N 0 0 466.581 6.761 50 30 JKEARN O=C(C1CCCCC1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000009264369 526300633 /nfs/dbraw/zinc/30/06/33/526300633.db2.gz CEWCHTYZVFNZSG-UZTOHYMASA-N 0 0 456.542 6.354 50 30 JKEARN Cc1nn2c(c1-c1ccc(Cl)cc1)N=C1CCCC(=O)C1[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000009427085 526310497 /nfs/dbraw/zinc/31/04/97/526310497.db2.gz AELPYMCAYVQUFT-GDLZYMKVSA-N 0 0 496.010 7.113 50 30 JKEARN Fc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1Oc1ccccc1 ZINC000033679994 526322414 /nfs/dbraw/zinc/32/24/14/526322414.db2.gz GCJFRUBZMHTMCI-MXAYSNPKSA-N 0 0 468.351 6.950 50 30 JKEARN Cc1nnc(N=C(Nc2ccccc2O)N2N=C(C)S[C@H]2c2cccc3ccccc32)s1 ZINC000008448149 526323263 /nfs/dbraw/zinc/32/32/63/526323263.db2.gz ZHMWPPQHUYSZBP-NRFANRHFSA-N 0 0 460.588 5.886 50 30 JKEARN [O-]c1c(Cl)cc(Cl)cc1/C=N\c1cccc(C2=[NH+]N(c3ccccc3)[C@@H](c3ccccc3)C2)c1 ZINC000015773883 526323744 /nfs/dbraw/zinc/32/37/44/526323744.db2.gz BXYXBBQGHBLBFG-IGGWZVJDSA-N 0 0 486.402 7.805 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2c(c1)Cc1ccccc1-2 ZINC000027500953 526324628 /nfs/dbraw/zinc/32/46/28/526324628.db2.gz YQBYUXHGLMQAEL-OKCVXOCRSA-N 0 0 488.812 7.721 50 30 JKEARN Oc1c(I)cccc1/C=N/c1ccc2nc(-c3ccc4ccccc4c3)oc2c1 ZINC000003085119 526330732 /nfs/dbraw/zinc/33/07/32/526330732.db2.gz OMJGDHMZDJJWTR-VULFUBBASA-N 0 0 490.300 6.709 50 30 JKEARN Oc1ccc(Br)cc1/C=N/N=C(/CSc1ccc2ccccc2n1)c1ccccc1 ZINC000009161328 526341507 /nfs/dbraw/zinc/34/15/07/526341507.db2.gz AOVWXBCXECYGPV-AOQKKNAUSA-N 0 0 476.399 6.318 50 30 JKEARN Oc1ccc2cc(Br)ccc2c1CN=Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000016671082 526355106 /nfs/dbraw/zinc/35/51/06/526355106.db2.gz BPRWRIVUXATKTQ-RHANQZHGSA-N 0 0 495.380 6.878 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000009541818 526355231 /nfs/dbraw/zinc/35/52/31/526355231.db2.gz DPNGNOZCPKWKHB-PEBXRYMYSA-N 0 0 475.570 5.076 50 30 JKEARN O=C([O-])c1ccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000021046609 526372656 /nfs/dbraw/zinc/37/26/56/526372656.db2.gz JLNLXMPCHXNHNA-UHFFFAOYSA-N 0 0 496.533 5.236 50 30 JKEARN S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1 ZINC000009296301 526386517 /nfs/dbraw/zinc/38/65/17/526386517.db2.gz DDFSQHDPDGLWKW-RPPGKUMJSA-N 0 0 489.815 7.029 50 30 JKEARN S=c1[n-]nc(-c2cccs2)n1N=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000013658326 526387064 /nfs/dbraw/zinc/38/70/64/526387064.db2.gz MTGUYTRWFBBULD-ZMOGYAJESA-N 0 0 462.991 6.057 50 30 JKEARN S=C1N=NC(c2ccco2)N1N=Cc1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 ZINC000020617907 526389663 /nfs/dbraw/zinc/38/96/63/526389663.db2.gz IJLPIVKWFSKLEQ-GZIVZEMBSA-N 0 0 469.737 5.841 50 30 JKEARN Fc1cccc(Cl)c1/C=N/c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1 ZINC000003669337 526390446 /nfs/dbraw/zinc/39/04/46/526390446.db2.gz HWBLNWJFWRJMBQ-NSKAYECMSA-N 0 0 481.832 8.439 50 30 JKEARN O=C(O/N=C1\C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21)c1cccc(C(F)(F)F)c1 ZINC000003063998 526414221 /nfs/dbraw/zinc/41/42/21/526414221.db2.gz INCVBPGLOQVBDS-BRPDVVIDSA-N 0 0 493.268 6.120 50 30 JKEARN c1cc(/N=C2\C=CC3=N[C@@]45CCCC[C@@H]4CC4=C(CCCC4)N5C3=C2)cc2c1SC1=NCCN21 ZINC000016034442 526417682 /nfs/dbraw/zinc/41/76/82/526417682.db2.gz YEKQMOWNYIAEQQ-IMQCHXGOSA-N 0 0 467.642 6.369 50 30 JKEARN Ic1cccc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 ZINC000003193457 526427000 /nfs/dbraw/zinc/42/70/00/526427000.db2.gz BRKUKVVKORQBAX-CVKSISIWSA-N 0 0 474.301 7.003 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000012524310 526429203 /nfs/dbraw/zinc/42/92/03/526429203.db2.gz KEHZWXHAWZOJNM-GVAUOCQISA-N 0 0 480.365 5.733 50 30 JKEARN N#CC1(C#N)[C@@H](c2ccc(F)cc2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@H]21 ZINC000012377404 526429341 /nfs/dbraw/zinc/42/93/41/526429341.db2.gz GYZOJDQCAQTYHY-BSVVFNILSA-N 0 0 477.583 6.138 50 30 JKEARN N#CC1(C#N)[C@@H](c2cccs2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@H]21 ZINC000035366089 526429403 /nfs/dbraw/zinc/42/94/03/526429403.db2.gz SLIIEPATBUXUAY-CQOMAHRCSA-N 0 0 465.622 6.061 50 30 JKEARN N#CC1(C#N)[C@@H](c2cccc3ccccc32)[C@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21 ZINC000022611780 526429411 /nfs/dbraw/zinc/42/94/11/526429411.db2.gz XTQODOIVMNUMQX-LXQNXJGFSA-N 0 0 485.974 6.903 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3c4ccccc4ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(O)c1 ZINC000043732705 526429486 /nfs/dbraw/zinc/42/94/86/526429486.db2.gz GJPNRQJYXQOAEA-NHKHRBQYSA-N 0 0 467.528 5.830 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2Br)[C@H](C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N21 ZINC000008427332 526430951 /nfs/dbraw/zinc/43/09/51/526430951.db2.gz UGEPNSVAQNRUSN-ISJGIBHGSA-N 0 0 480.365 5.733 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000009397317 526431136 /nfs/dbraw/zinc/43/11/36/526431136.db2.gz OLKUMVBPVIOVHQ-SDHSZQHLSA-N 0 0 480.911 5.532 50 30 JKEARN N#CC1(NC(=O)CSc2nnc(Cc3cccc4ccccc43)n2C2CCCCC2)CCCCC1 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N#CCSc1nc2cc(C(=O)NCc3cccc(Cl)c3)ccc2c(=O)n1C1CCCCC1 ZINC000009775401 526479086 /nfs/dbraw/zinc/47/90/86/526479086.db2.gz HINAQUVETBOUBE-UHFFFAOYSA-N 0 0 466.994 5.101 50 30 JKEARN N#CCn1c(CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)nc2ccccc2c1=O ZINC000009491613 526488888 /nfs/dbraw/zinc/48/88/88/526488888.db2.gz AMPULMCXJONOQS-UHFFFAOYSA-N 0 0 471.973 5.264 50 30 JKEARN N#CC(=C(NS(=O)(=O)c1cccs1)c1ccccc1)c1nc2ccccc2n1Cc1ccccc1 ZINC000009090636 526490169 /nfs/dbraw/zinc/49/01/69/526490169.db2.gz OOYBFUFRXWLZEL-LVQIJYKZSA-N 0 0 496.617 5.631 50 30 JKEARN N#C[C@@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1 ZINC000004546821 526496119 /nfs/dbraw/zinc/49/61/19/526496119.db2.gz GULKNGBEYKDBBG-FTJBHMTQSA-N 0 0 488.812 7.920 50 30 JKEARN N#C[C@@H](c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000004546670 526496808 /nfs/dbraw/zinc/49/68/08/526496808.db2.gz QLJGJHHHITWYMK-VXKWHMMOSA-N 0 0 473.197 7.420 50 30 JKEARN N#C[C@@H](c1ccccc1)c1ccc(NC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)cc1 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O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1sc2ccccc2c1Cl ZINC000035526395 527253302 /nfs/dbraw/zinc/25/33/02/527253302.db2.gz OEHLKOUCCSTTLP-UHFFFAOYSA-N 0 0 461.996 5.058 50 30 JKEARN O=S(=O)(c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1)N1CCc2ccccc21 ZINC000006163158 527268998 /nfs/dbraw/zinc/26/89/98/527268998.db2.gz XIYJJONLKVYRAG-ZTKZIYFRSA-N 0 0 468.578 5.768 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4cccc(Br)c4)oc3c2)ccc1Cl ZINC000003090377 527325682 /nfs/dbraw/zinc/32/56/82/527325682.db2.gz UNBUOEFVLVYISW-FOKLQQMPSA-N 0 0 456.683 6.570 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/OCc2ccc(Cl)c(Cl)c2)ccc1SCc1ccc(Cl)cc1 ZINC000003028654 527325953 /nfs/dbraw/zinc/32/59/53/527325953.db2.gz MEWWTFNGCOHLSA-OPEKNORGSA-N 0 0 481.788 7.398 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1 ZINC000001794224 527331329 /nfs/dbraw/zinc/33/13/29/527331329.db2.gz KDMMICGMEAYUCP-UHFFFAOYSA-N 0 0 465.362 7.182 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)c1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 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30 JKEARN O=c1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)oc2ccc(Cl)cc12 ZINC000000720714 527484172 /nfs/dbraw/zinc/48/41/72/527484172.db2.gz YCHICRPJLQMNCN-IYJVBRSBSA-N 0 0 474.969 6.487 50 30 JKEARN O=C(NC1CCCCC1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000009264381 527514202 /nfs/dbraw/zinc/51/42/02/527514202.db2.gz CWOAFZZHSOOWRV-DNOBIOAJSA-N 0 0 471.557 6.289 50 30 JKEARN O=C(NC1CCCCC1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009264287 527514380 /nfs/dbraw/zinc/51/43/80/527514380.db2.gz YYHCMWNXOURPBK-PBBNMVCDSA-N 0 0 481.596 6.696 50 30 JKEARN O=C(NC1CCCCC1)c1c(/N=C/c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 ZINC000018175899 527516513 /nfs/dbraw/zinc/51/65/13/527516513.db2.gz UCMDQEIQXVBTCS-NDZAJKAJSA-N 0 0 472.654 7.019 50 30 JKEARN Cc1nn(-c2cccc(Cl)c2)c2c1[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012312188 527535207 /nfs/dbraw/zinc/53/52/07/527535207.db2.gz IMBHYFBZPLWCHS-DEOSSOPVSA-N 0 0 461.009 6.101 50 30 JKEARN O=C(Nc1sc(N=NCc2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1)c1ccco1 ZINC000016788547 527540587 /nfs/dbraw/zinc/54/05/87/527540587.db2.gz XSMJWZKRXQJWTP-GATIEOLUSA-N 0 0 491.787 7.062 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc(Cl)c2)nc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000016751508 527540713 /nfs/dbraw/zinc/54/07/13/527540713.db2.gz VSZDVDFURZLANU-VULFUBBASA-N 0 0 467.381 6.815 50 30 JKEARN Cc1nn(-c2ccccc2)c(COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1C#N ZINC000013150287 527545665 /nfs/dbraw/zinc/54/56/65/527545665.db2.gz BMFDLXRIDJABSA-UHFFFAOYSA-N 0 0 453.527 5.118 50 30 JKEARN O=C(C=CNc1ccc(Cl)cc1Cl)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 ZINC000008855299 527598464 /nfs/dbraw/zinc/59/84/64/527598464.db2.gz BWEUCPLRYFERLZ-PCAWENJQSA-N 0 0 493.700 5.812 50 30 JKEARN O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)c1cccc2ccccc21 ZINC000008926080 527612554 /nfs/dbraw/zinc/61/25/54/527612554.db2.gz LOUQJDNADCMJKU-RVTVNDEUSA-N 0 0 478.595 8.092 50 30 JKEARN O=C(/C=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccc2c(c1)-c1ccccc1C2 ZINC000015979093 527617675 /nfs/dbraw/zinc/61/76/75/527617675.db2.gz SQFFOEIJNBBDJA-UXBLZVDNSA-N 0 0 451.507 6.003 50 30 JKEARN O=C(/C=C/c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1Cl ZINC000015979799 527618276 /nfs/dbraw/zinc/61/82/76/527618276.db2.gz DYLJXODGCLBMJW-XLUWADSXSA-N 0 0 466.679 7.383 50 30 JKEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C(C)(C)C)cc1)Nc1ccc(Cl)cc1C ZINC000032972335 527627447 /nfs/dbraw/zinc/62/74/47/527627447.db2.gz DNYNJDKOBZDMKS-UHFFFAOYSA-N 0 0 466.029 5.694 50 30 JKEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C(C)(C)C)cc1)Nc1cccc(Cl)c1C ZINC000032972316 527627678 /nfs/dbraw/zinc/62/76/78/527627678.db2.gz GKDPMPGNMWMUGK-UHFFFAOYSA-N 0 0 466.029 5.694 50 30 JKEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1ccc(Cl)cc1C ZINC000032972618 527629172 /nfs/dbraw/zinc/62/91/72/527629172.db2.gz VXGFWDGSMMQIQM-UHFFFAOYSA-N 0 0 488.817 5.159 50 30 JKEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 ZINC000008923588 527630727 /nfs/dbraw/zinc/63/07/27/527630727.db2.gz XXSOIEXPTSSJGQ-MYHFBWBUSA-N 0 0 452.337 5.400 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)C=Cc1ccccc1 ZINC000009380437 527631025 /nfs/dbraw/zinc/63/10/25/527631025.db2.gz HYIGONJPEUWYJR-VTJDKEBTSA-N 0 0 494.425 5.796 50 30 JKEARN O=C(/C=C/c1ccccc1OC(=O)CC(c1ccccc1)c1ccccc1)c1cc2ccccc2o1 ZINC000016044031 527635249 /nfs/dbraw/zinc/63/52/49/527635249.db2.gz NMIXCEZDUAEYDF-FMQUCBEESA-N 0 0 472.540 7.457 50 30 JKEARN O=C(/C=C/c1cccs1)c1cc(Br)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009019398 527641716 /nfs/dbraw/zinc/64/17/16/527641716.db2.gz PUXRATCWZBEJDH-BQYQJAHWSA-N 0 0 458.289 5.534 50 30 JKEARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(N2CCOCC2)cc1 ZINC000013130536 527646522 /nfs/dbraw/zinc/64/65/22/527646522.db2.gz UAVNHLCOKWJRDF-NTCAYCPXSA-N 0 0 475.548 6.018 50 30 JKEARN O=C(/C=C\c1cc2ccccc2[nH]c1=O)c1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1 ZINC000033246713 527653774 /nfs/dbraw/zinc/65/37/74/527653774.db2.gz DDOJKAMRKGNSMT-RAXLEYEMSA-N 0 0 452.897 5.586 50 30 JKEARN O=C(C=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccc(NC2=NCCCS2)cc1 ZINC000033397411 527656122 /nfs/dbraw/zinc/65/61/22/527656122.db2.gz KOVCFVXVXIMGIL-OQFOIZHKSA-N 0 0 477.571 5.146 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C(O)C=Cc1ccccc1 ZINC000033055310 527657806 /nfs/dbraw/zinc/65/78/06/527657806.db2.gz XTRWDAGZJMWUSW-OILJVOJPSA-N 0 0 467.418 6.027 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1F)c1ccc(Br)cc1 ZINC000032943429 527660422 /nfs/dbraw/zinc/66/04/22/527660422.db2.gz PRRUMFLCYCGDEO-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN O=C(C(=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)C(=O)c1ccccc1)c1ccccc1 ZINC000020508984 527663563 /nfs/dbraw/zinc/66/35/63/527663563.db2.gz MJDXLGGKCWNMQH-UHFFFAOYSA-N 0 0 457.869 6.657 50 30 JKEARN O=C(C/C=N/OCCOc1cccc(C(F)(F)F)c1)c1cnc(-c2ccc(Cl)cc2)s1 ZINC000012957039 527671047 /nfs/dbraw/zinc/67/10/47/527671047.db2.gz BLENRGWZGJGFIN-OXUBWTJQSA-N 0 0 468.884 6.137 50 30 JKEARN FC(F)(F)c1cccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)c1 ZINC000008872016 527684323 /nfs/dbraw/zinc/68/43/23/527684323.db2.gz LPOIQWIJILEYRC-STBIYBPSSA-N 0 0 499.541 5.577 50 30 JKEARN FC(F)(F)c1cccc(-c2nnc(-c3cccc(C(F)(F)F)c3)c3ncc(C(F)(F)F)cc23)c1 ZINC000003134930 527684589 /nfs/dbraw/zinc/68/45/89/527684589.db2.gz GIGOAXJBZSABMG-UHFFFAOYSA-N 0 0 487.325 7.415 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccco1)C(C)C ZINC000102990959 534979884 /nfs/dbraw/zinc/97/98/84/534979884.db2.gz SKKMGXHGXXIKIJ-MUUNZHRXSA-N 0 0 461.606 6.104 50 30 JKEARN CCCCCCCC(=O)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 ZINC000102332952 534980974 /nfs/dbraw/zinc/98/09/74/534980974.db2.gz WFQXHSAYXVIZMM-UHFFFAOYSA-N 0 0 479.358 5.852 50 30 JKEARN CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)Nc1nnc(-c2cccc(OC)c2)s1 ZINC000102999924 534982752 /nfs/dbraw/zinc/98/27/52/534982752.db2.gz AMNAWJRVRPASDV-SFHVURJKSA-N 0 0 460.644 5.578 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 ZINC000102964290 534982911 /nfs/dbraw/zinc/98/29/11/534982911.db2.gz LNXYVRKONSXUKZ-BKCLZSIZSA-N 0 0 498.701 6.407 50 30 biogenic JKEARN CCCCCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)cc1 ZINC000103000126 534983035 /nfs/dbraw/zinc/98/30/35/534983035.db2.gz DNPUBHCDZPXPLL-AREMUKBSSA-N 0 0 499.784 7.657 50 30 JKEARN CCCCCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(OC)cc1 ZINC000102999858 534983892 /nfs/dbraw/zinc/98/38/92/534983892.db2.gz DLDOSCXELRPYNB-UHFFFAOYSA-N 0 0 474.711 6.124 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 ZINC000102690374 534985985 /nfs/dbraw/zinc/98/59/85/534985985.db2.gz QELJYEBQQVCLCM-BHYZAODMSA-N 0 0 498.667 8.067 50 30 JKEARN CCCCCCCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccc(Cl)cc1 ZINC000103124570 534986267 /nfs/dbraw/zinc/98/62/67/534986267.db2.gz PIDIPZZNICPEBA-UHFFFAOYSA-N 0 0 493.023 6.968 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000102678309 534986397 /nfs/dbraw/zinc/98/63/97/534986397.db2.gz DSYJVVFIHVOASW-VEEOACQBSA-N 0 0 484.640 7.677 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102877232 535121793 /nfs/dbraw/zinc/12/17/93/535121793.db2.gz PXUAHBBIWOIATJ-AYWGPLOBSA-N 0 0 486.568 6.359 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102521214 535122090 /nfs/dbraw/zinc/12/20/90/535122090.db2.gz YORGSINLQKBSEJ-MRJHHRETSA-N 0 0 492.597 6.421 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102894864 535122332 /nfs/dbraw/zinc/12/23/32/535122332.db2.gz KAGTXJJKASNLPY-ONQGDUAMSA-N 0 0 497.591 5.420 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102486010 535123314 /nfs/dbraw/zinc/12/33/14/535123314.db2.gz YSXJFSOQPMMIFX-AYWGPLOBSA-N 0 0 460.961 5.654 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102735143 535373777 /nfs/dbraw/zinc/37/37/77/535373777.db2.gz DKJWEOUGMBVONB-OTQMSCLFSA-N 0 0 457.526 5.348 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102735129 535373826 /nfs/dbraw/zinc/37/38/26/535373826.db2.gz GIJWIBFUUBMVLW-NGAXIMOQSA-N 0 0 467.565 5.755 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102496385 535417858 /nfs/dbraw/zinc/41/78/58/535417858.db2.gz BQZJMIZHUIKBCL-SBXHHDGASA-N 0 0 484.577 5.938 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102525137 535441958 /nfs/dbraw/zinc/44/19/58/535441958.db2.gz IFOHZYAVSQGVTI-MRJHHRETSA-N 0 0 492.578 5.391 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3)sc2c1 ZINC000102500259 535442131 /nfs/dbraw/zinc/44/21/31/535442131.db2.gz SALDUPSWASRATC-NHFXJNLRSA-N 0 0 462.552 5.383 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102728947 535827828 /nfs/dbraw/zinc/82/78/28/535827828.db2.gz CBDCJVVXSAZZKH-NXLSWJSLSA-N 0 0 468.578 6.102 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102707241 535828600 /nfs/dbraw/zinc/82/86/00/535828600.db2.gz FEAYJAYXXUCPJA-AYWGPLOBSA-N 0 0 488.996 6.447 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3cccs3)sc2c1 ZINC000102727287 535829445 /nfs/dbraw/zinc/82/94/45/535829445.db2.gz XMQMSIWTDCFIER-NHFXJNLRSA-N 0 0 480.998 6.200 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102720031 535829600 /nfs/dbraw/zinc/82/96/00/535829600.db2.gz NJMNVSIBDMZZFL-MOBKVPTQSA-N 0 0 474.969 6.138 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102726784 535829666 /nfs/dbraw/zinc/82/96/66/535829666.db2.gz LIATUZKSIFHMTM-AYWGPLOBSA-N 0 0 454.551 5.793 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102708161 535829833 /nfs/dbraw/zinc/82/98/33/535829833.db2.gz FQLVQKCHLQFEBH-AYWGPLOBSA-N 0 0 486.593 6.376 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102710663 535829905 /nfs/dbraw/zinc/82/99/05/535829905.db2.gz XOVVLJFGCOODFU-AYWGPLOBSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102726782 535830237 /nfs/dbraw/zinc/83/02/37/535830237.db2.gz LIATUZKSIFHMTM-ZHHPLPSFSA-N 0 0 454.551 5.793 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102733506 535830251 /nfs/dbraw/zinc/83/02/51/535830251.db2.gz IZXYUGRLYMWQOO-HOGKFDNTSA-N 0 0 474.538 5.395 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccs3)sc2c1 ZINC000102734797 535830668 /nfs/dbraw/zinc/83/06/68/535830668.db2.gz RUOLEQPRRUPQSO-YDJIHCHBSA-N 0 0 464.543 5.686 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102725631 535830752 /nfs/dbraw/zinc/83/07/52/535830752.db2.gz UZAUSVIBPLAPFB-ZHHPLPSFSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102709036 535831235 /nfs/dbraw/zinc/83/12/35/535831235.db2.gz LYSODZVVWYZSGY-MRJHHRETSA-N 0 0 476.579 5.555 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102692172 535832290 /nfs/dbraw/zinc/83/22/90/535832290.db2.gz ALNHEWVEXKBSLK-MRJHHRETSA-N 0 0 460.580 5.855 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(F)cc1 ZINC000102527572 536539627 /nfs/dbraw/zinc/53/96/27/536539627.db2.gz DATMVNBUGMXGCM-CJJGVWJISA-N 0 0 489.543 5.171 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1F ZINC000102732907 536539934 /nfs/dbraw/zinc/53/99/34/536539934.db2.gz HLJSZJYMNKWNAU-CJJGVWJISA-N 0 0 489.543 5.171 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102704306 536540121 /nfs/dbraw/zinc/54/01/21/536540121.db2.gz BNJWSOXPFCVRHW-ONQGDUAMSA-N 0 0 485.580 5.341 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000102709278 536568420 /nfs/dbraw/zinc/56/84/20/536568420.db2.gz IUJRLLOCMTVYEI-ZHHPLPSFSA-N 0 0 488.540 5.687 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1C ZINC000102699320 536568770 /nfs/dbraw/zinc/56/87/70/536568770.db2.gz UNBJJUXYLQVESC-ZHHPLPSFSA-N 0 0 470.550 5.548 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2OC)cc1 ZINC000102505932 536568870 /nfs/dbraw/zinc/56/88/70/536568870.db2.gz LEXYGOGTMXSJKX-HOGKFDNTSA-N 0 0 490.512 5.079 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102517554 536569083 /nfs/dbraw/zinc/56/90/83/536569083.db2.gz LKZCMPHPEFJPIF-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000102706812 536569142 /nfs/dbraw/zinc/56/91/42/536569142.db2.gz WCBMOHLGLCKVQG-SBXHHDGASA-N 0 0 484.577 5.856 50 30 JKEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102798316 536659671 /nfs/dbraw/zinc/65/96/71/536659671.db2.gz ACAZOGYMOUXNLH-JBCNATCCSA-N 0 0 464.315 5.084 50 30 JKEARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=Nc4ccccc4C)c4ccccc4C3c3ccccc32)cc1 ZINC000102660017 536664094 /nfs/dbraw/zinc/66/40/94/536664094.db2.gz YWJVRXGSOSEGBL-XORFNKKDSA-N 0 0 498.582 5.957 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102858251 537054584 /nfs/dbraw/zinc/05/45/84/537054584.db2.gz PXRRSIQTBBRUAA-YDJIHCHBSA-N 0 0 478.551 5.001 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102711007 537073484 /nfs/dbraw/zinc/07/34/84/537073484.db2.gz NDUPBTNTJISWGX-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)c1 ZINC000102710091 537073726 /nfs/dbraw/zinc/07/37/26/537073726.db2.gz YBTBZMJEPQOCMD-HOGKFDNTSA-N 0 0 456.523 5.240 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000102690410 537073852 /nfs/dbraw/zinc/07/38/52/537073852.db2.gz HTJFCOWKUPDTMB-MOBKVPTQSA-N 0 0 490.968 5.893 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2)c1 ZINC000102702849 537074003 /nfs/dbraw/zinc/07/40/03/537074003.db2.gz RINVAGNLWMZZJL-COUQNMRISA-N 0 0 470.550 5.548 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)o2)c1 ZINC000102715669 537074218 /nfs/dbraw/zinc/07/42/18/537074218.db2.gz CQPLXSAAUZYDED-HFEWCJDKSA-N 0 0 474.538 5.449 50 30 JKEARN COc1ccc([C@H](CC(=O)c2c(Cl)cccc2Cl)[C@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624437 553713224 /nfs/dbraw/zinc/71/32/24/553713224.db2.gz YSCNOEHPPFJGOZ-ROUUACIJSA-N 0 0 489.399 5.519 50 30 JKEARN COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc(Cl)cc3)c(C(=O)c3cccs3)n1CC2 ZINC000000624409 553713239 /nfs/dbraw/zinc/71/32/39/553713239.db2.gz WCSQGGZYSYQWHJ-UHFFFAOYSA-N 0 0 474.969 6.213 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000000626790 553714727 /nfs/dbraw/zinc/71/47/27/553714727.db2.gz JNYZALMXPWIHOC-SANMLTNESA-N 0 0 461.558 5.194 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000627036 553715011 /nfs/dbraw/zinc/71/50/11/553715011.db2.gz XPSNCIKNZVVTFI-UHFFFAOYSA-N 0 0 474.395 5.137 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccccc2)c1 ZINC000000626996 553715020 /nfs/dbraw/zinc/71/50/20/553715020.db2.gz PFVRVDUZZFVWAT-UHFFFAOYSA-N 0 0 455.598 6.239 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2sc(C)c(C)c2c1=O ZINC000000628473 553715940 /nfs/dbraw/zinc/71/59/40/553715940.db2.gz JAXXKAKEMRHYQQ-UHFFFAOYSA-N 0 0 454.404 5.298 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCC(=O)NCCc3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1 ZINC000000630301 553717203 /nfs/dbraw/zinc/71/72/03/553717203.db2.gz HSAUKGGCQIRTKS-UHFFFAOYSA-N 0 0 499.636 5.235 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)Nc1ccccc1F ZINC000000632090 553718892 /nfs/dbraw/zinc/71/88/92/553718892.db2.gz UIHQRMKHGGBYEO-UHFFFAOYSA-N 0 0 451.548 5.181 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccc(C)c1 ZINC000000633836 553719684 /nfs/dbraw/zinc/71/96/84/553719684.db2.gz KNDAEELIJDYQOV-UHFFFAOYSA-N 0 0 479.350 5.211 50 30 JKEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000000634034 553720079 /nfs/dbraw/zinc/72/00/79/553720079.db2.gz NRDOUUWYZSFIAS-AREMUKBSSA-N 0 0 467.521 5.420 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000000634281 553720167 /nfs/dbraw/zinc/72/01/67/553720167.db2.gz SAHYXKASBJHHLF-OAQYLSRUSA-N 0 0 463.559 5.152 50 30 JKEARN [O-]C(Nc1ccccc1NC([O-])=[NH+]c1ccc(Cl)c(Cl)c1)=[NH+]c1ccc(Cl)c(Cl)c1 ZINC000000634829 553720754 /nfs/dbraw/zinc/72/07/54/553720754.db2.gz SQDHXRWVGFNSCX-UHFFFAOYSA-N 0 0 484.170 7.615 50 30 JKEARN Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(I)c1 ZINC000000636688 553721268 /nfs/dbraw/zinc/72/12/68/553721268.db2.gz UDEHLOCAWBJEBA-UHFFFAOYSA-N 0 0 453.279 5.161 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 ZINC000000639198 553722806 /nfs/dbraw/zinc/72/28/06/553722806.db2.gz BKDCSRLJZMDWNG-QHCPKHFHSA-N 0 0 497.975 5.172 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@@H]2c1ccccc1 ZINC000000642426 553724341 /nfs/dbraw/zinc/72/43/41/553724341.db2.gz KGGPMJOXKHYULG-HXUWFJFHSA-N 0 0 478.017 5.916 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@H]2c1ccccc1 ZINC000000642427 553724357 /nfs/dbraw/zinc/72/43/57/553724357.db2.gz KGGPMJOXKHYULG-FQEVSTJZSA-N 0 0 478.017 5.916 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1 ZINC000000647897 553729078 /nfs/dbraw/zinc/72/90/78/553729078.db2.gz IPXJOZAJGKKHSZ-XMMPIXPASA-N 0 0 455.551 5.306 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1 ZINC000000648344 553729266 /nfs/dbraw/zinc/72/92/66/553729266.db2.gz VRSQPJPADYNZPN-CTFOTTMXSA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 ZINC000000648516 553729452 /nfs/dbraw/zinc/72/94/52/553729452.db2.gz WNWYRMLAWOBHBG-BJFGDUBASA-N 0 0 493.575 5.546 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 ZINC000000648552 553729470 /nfs/dbraw/zinc/72/94/70/553729470.db2.gz RVRCHXNWHVSBGD-VWLOTQADSA-N 0 0 479.548 5.190 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1 ZINC000000648483 553729486 /nfs/dbraw/zinc/72/94/86/553729486.db2.gz QWHLJJBFXQGZHW-RUZDIDTESA-N 0 0 481.976 5.459 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000000649000 553730251 /nfs/dbraw/zinc/73/02/51/553730251.db2.gz JKHOBYTUHGGBCE-DEOSSOPVSA-N 0 0 491.584 5.073 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000000651941 553733191 /nfs/dbraw/zinc/73/31/91/553733191.db2.gz NYHUOVDGHFNILE-RNWIMVQKSA-N 0 0 499.607 5.849 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000654603 553735304 /nfs/dbraw/zinc/73/53/04/553735304.db2.gz HZFCNLBMSULBAM-DCFHFQCYSA-N 0 0 453.498 5.515 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000000654778 553735352 /nfs/dbraw/zinc/73/53/52/553735352.db2.gz UIOMBLOSNYYXML-XMMPIXPASA-N 0 0 494.519 5.090 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000657440 553737136 /nfs/dbraw/zinc/73/71/36/553737136.db2.gz ODRAULYXZBIYFT-UHFFFAOYSA-N 0 0 488.422 5.479 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1 ZINC000000660140 553738872 /nfs/dbraw/zinc/73/88/72/553738872.db2.gz BBMJEAYRKMNQHG-UHFFFAOYSA-N 0 0 472.591 6.193 50 30 JKEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1ccc(Cl)c(Cl)c1 ZINC000000662273 553740263 /nfs/dbraw/zinc/74/02/63/553740263.db2.gz GMCRKZGADKHPNM-UHFFFAOYSA-N 0 0 472.353 5.064 50 30 JKEARN Cc1cc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)ccc1Br ZINC000000662233 553740268 /nfs/dbraw/zinc/74/02/68/553740268.db2.gz JUCNMGBHSJZUDD-UHFFFAOYSA-N 0 0 482.359 5.151 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)Nc3ccc(F)cc3)c2C#N)cc1 ZINC000000663210 553740310 /nfs/dbraw/zinc/74/03/10/553740310.db2.gz LJFSKEXSZIVDOY-UHFFFAOYSA-N 0 0 475.570 6.227 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1 ZINC000000662328 553740339 /nfs/dbraw/zinc/74/03/39/553740339.db2.gz VBQGDNHDZHBCOX-UHFFFAOYSA-N 0 0 471.607 5.766 50 30 JKEARN CCN(CC)C(=O)CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N ZINC000000663834 553740501 /nfs/dbraw/zinc/74/05/01/553740501.db2.gz OQFGQCKBSWPRKZ-UHFFFAOYSA-N 0 0 472.330 5.362 50 30 JKEARN Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1 ZINC000000663333 553740555 /nfs/dbraw/zinc/74/05/55/553740555.db2.gz SKIFQVDZGZKECX-UHFFFAOYSA-N 0 0 465.003 5.735 50 30 JKEARN CC(C)(C)[C@H]1CCc2nc(SCC(=O)NCc3ccc(F)cc3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663940 553740798 /nfs/dbraw/zinc/74/07/98/553740798.db2.gz FEFZXFCQUQOHJJ-HNNXBMFYSA-N 0 0 479.543 5.671 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1C(F)(F)F)C[C@@H](c1ccccc1)CC2 ZINC000000663950 553740838 /nfs/dbraw/zinc/74/08/38/553740838.db2.gz FESVJJJBUILPKG-INIZCTEOSA-N 0 0 485.506 6.114 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)cc(Cl)c1OC ZINC000000670457 553744854 /nfs/dbraw/zinc/74/48/54/553744854.db2.gz WLXAZQLLFGAHQF-QHCPKHFHSA-N 0 0 473.400 6.555 50 30 JKEARN C=CCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000000672782 553746194 /nfs/dbraw/zinc/74/61/94/553746194.db2.gz RAEIZBBPTBBVFC-UHFFFAOYSA-N 0 0 474.586 5.326 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000000673725 553746748 /nfs/dbraw/zinc/74/67/48/553746748.db2.gz XOQCXPLBVAENSH-MHZLTWQESA-N 0 0 485.540 6.408 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000674291 553747852 /nfs/dbraw/zinc/74/78/52/553747852.db2.gz HRQIFKIVRMXYFZ-UTKZUKDTSA-N 0 0 463.496 5.032 50 30 biogenic JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000000676109 553749864 /nfs/dbraw/zinc/74/98/64/553749864.db2.gz OAQMZXQKFVQYEF-JOCHJYFZSA-N 0 0 457.357 5.609 50 30 JKEARN N#Cc1c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)sc2c1CCC2 ZINC000000678893 553751972 /nfs/dbraw/zinc/75/19/72/553751972.db2.gz WSILRYRGYTXPRJ-UHFFFAOYSA-N 0 0 462.383 5.802 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000000678979 553752286 /nfs/dbraw/zinc/75/22/86/553752286.db2.gz FOORBQMDFHFEIA-IQGLISFBSA-N 0 0 481.976 5.282 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c(OC)c1 ZINC000000682651 553754616 /nfs/dbraw/zinc/75/46/16/553754616.db2.gz ZXYCFNBHOFUGTN-QFIPXVFZSA-N 0 0 474.479 5.409 50 30 JKEARN COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1Br ZINC000000682679 553754633 /nfs/dbraw/zinc/75/46/33/553754633.db2.gz AHTIKTYAZWVOGR-QFIPXVFZSA-N 0 0 457.368 5.688 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3ccccc3F)c(Br)c1)C1=C(CCCC1=O)O2 ZINC000000683779 553755215 /nfs/dbraw/zinc/75/52/15/553755215.db2.gz BKTKJOFKSOKQDJ-UHFFFAOYSA-N 0 0 497.360 6.295 50 30 JKEARN CCN(CC)c1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccccc3)C2)cc1 ZINC000000685694 553756262 /nfs/dbraw/zinc/75/62/62/553756262.db2.gz KSXUUEVWOWFWOE-QXNWPYRLSA-N 0 0 479.624 6.453 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O ZINC000000685708 553756290 /nfs/dbraw/zinc/75/62/90/553756290.db2.gz JJPGTIZLYKLPGF-WHLCRQNOSA-N 0 0 456.542 5.779 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000000688524 553758124 /nfs/dbraw/zinc/75/81/24/553758124.db2.gz HUOKSJYYEFDRGI-IFXJQAMLSA-N 0 0 458.341 5.241 50 30 JKEARN CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000690542 553758901 /nfs/dbraw/zinc/75/89/01/553758901.db2.gz OKNRQGVOSVGBKJ-FQRUVTKNSA-N 0 0 470.519 5.965 50 30 JKEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000000702394 553761152 /nfs/dbraw/zinc/76/11/52/553761152.db2.gz GQHJGGQPFAFVLG-HSZRJFAPSA-N 0 0 498.560 5.483 50 30 JKEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000000702474 553761163 /nfs/dbraw/zinc/76/11/63/553761163.db2.gz HWJZMVZXKXXKPV-OAQYLSRUSA-N 0 0 459.571 5.025 50 30 JKEARN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000000702927 553761707 /nfs/dbraw/zinc/76/17/07/553761707.db2.gz VDLHTWXHQIAXQR-NRFANRHFSA-N 0 0 472.522 5.492 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000000703123 553761970 /nfs/dbraw/zinc/76/19/70/553761970.db2.gz CJTCDVQWFUSPHO-XMMPIXPASA-N 0 0 480.545 6.442 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000000703117 553762015 /nfs/dbraw/zinc/76/20/15/553762015.db2.gz JJKYKZXLAZFIPK-XMMPIXPASA-N 0 0 496.544 6.142 50 30 JKEARN CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 ZINC000000707382 553764268 /nfs/dbraw/zinc/76/42/68/553764268.db2.gz QNFZLXMQWXDJRV-URFUVCHWSA-N 0 0 495.884 5.283 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000000707452 553764314 /nfs/dbraw/zinc/76/43/14/553764314.db2.gz NGBZQMJMZAWKLO-UHFFFAOYSA-N 0 0 485.624 6.247 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(F)c2)cc1 ZINC000000707914 553764553 /nfs/dbraw/zinc/76/45/53/553764553.db2.gz JKGFWLWSFRXFOO-IBVKSMDESA-N 0 0 463.549 5.395 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(F)c2)cc1 ZINC000000707916 553764556 /nfs/dbraw/zinc/76/45/56/553764556.db2.gz JKGFWLWSFRXFOO-FNZWTVRRSA-N 0 0 463.549 5.395 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000708150 553764944 /nfs/dbraw/zinc/76/49/44/553764944.db2.gz ROJJNUYQKWGMMC-WXTAPIANSA-N 0 0 493.987 5.630 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000708142 553764970 /nfs/dbraw/zinc/76/49/70/553764970.db2.gz VDONTKQMPPHCMR-LXFBAYGMSA-N 0 0 467.540 5.931 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000000709512 553765395 /nfs/dbraw/zinc/76/53/95/553765395.db2.gz HHAJOOMOZWPCHI-LGGPFLRQSA-N 0 0 468.553 5.990 50 30 JKEARN COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000000709703 553765602 /nfs/dbraw/zinc/76/56/02/553765602.db2.gz OAFVNLBGYWRVRI-YRVHBCJASA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1 ZINC000000709552 553765664 /nfs/dbraw/zinc/76/56/64/553765664.db2.gz HHNXCEHQFRCPMZ-CBZJRKILSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000000709704 553765685 /nfs/dbraw/zinc/76/56/85/553765685.db2.gz OAFVNLBGYWRVRI-RBSBEOHCSA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)cc1OC ZINC000000709939 553765914 /nfs/dbraw/zinc/76/59/14/553765914.db2.gz DVSIYWDOMYVZHA-OQRWROFFSA-N 0 0 462.496 5.962 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)c(F)c2)cc1OC ZINC000000709749 553765926 /nfs/dbraw/zinc/76/59/26/553765926.db2.gz BNVMNDMPSBCPFO-XGCWNURASA-N 0 0 462.496 5.962 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(F)c(F)c2)cc1 ZINC000000709942 553765950 /nfs/dbraw/zinc/76/59/50/553765950.db2.gz PHFDQBAFBDILEF-DEOSSOPVSA-N 0 0 467.512 5.321 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2scc(-c3ccccc3)c2c1=O ZINC000000710214 553766105 /nfs/dbraw/zinc/76/61/05/553766105.db2.gz KSRRICMGJXZGTE-UHFFFAOYSA-N 0 0 477.611 5.441 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc(-c3ccccc3)cc2c1=O ZINC000000710368 553766159 /nfs/dbraw/zinc/76/61/59/553766159.db2.gz MQQQTIPNRWCQIK-UHFFFAOYSA-N 0 0 463.584 5.050 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000000710206 553766162 /nfs/dbraw/zinc/76/61/62/553766162.db2.gz LHQLKOFMHLQSHO-UHFFFAOYSA-N 0 0 477.611 5.359 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2C(F)(F)F)cc1 ZINC000000710633 553766343 /nfs/dbraw/zinc/76/63/43/553766343.db2.gz QGNWNTAXJIVLHI-HSZRJFAPSA-N 0 0 471.475 5.425 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2 ZINC000000710639 553766415 /nfs/dbraw/zinc/76/64/15/553766415.db2.gz INSVBKASFRTAHE-SSOJOUAXSA-N 0 0 463.350 6.568 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000000710751 553766420 /nfs/dbraw/zinc/76/64/20/553766420.db2.gz UGEGMPMJSLNZOB-QHCPKHFHSA-N 0 0 466.921 5.002 50 30 JKEARN COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)o1 ZINC000000712718 553767237 /nfs/dbraw/zinc/76/72/37/553767237.db2.gz COYNNYVAFQBWHN-LJAQVGFWSA-N 0 0 494.547 7.326 50 30 JKEARN CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1 ZINC000000714175 553767705 /nfs/dbraw/zinc/76/77/05/553767705.db2.gz BTUMBJIQOVTNST-SFHVURJKSA-N 0 0 462.493 5.111 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000000716170 553768684 /nfs/dbraw/zinc/76/86/84/553768684.db2.gz GXXJYTADEFNASN-RUZDIDTESA-N 0 0 481.976 5.459 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000000716178 553768752 /nfs/dbraw/zinc/76/87/52/553768752.db2.gz WFLUHNDHWHERFC-RUZDIDTESA-N 0 0 481.976 5.459 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000000716162 553768795 /nfs/dbraw/zinc/76/87/95/553768795.db2.gz BFZOVCZRFFYFCV-RUZDIDTESA-N 0 0 496.003 5.705 50 30 JKEARN COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC ZINC000000716689 553769020 /nfs/dbraw/zinc/76/90/20/553769020.db2.gz JFBHWCRZTNUMTM-QHCPKHFHSA-N 0 0 485.422 6.305 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000000717042 553769267 /nfs/dbraw/zinc/76/92/67/553769267.db2.gz BPOZOAGOPKFKDE-JIPXPUAJSA-N 0 0 485.605 5.862 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000000717660 553769600 /nfs/dbraw/zinc/76/96/00/553769600.db2.gz GGPVWUFBIMLXHP-IQGLISFBSA-N 0 0 463.599 5.604 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O ZINC000000717971 553769816 /nfs/dbraw/zinc/76/98/16/553769816.db2.gz ZJDILBBHTUOOOP-DEOSSOPVSA-N 0 0 464.359 6.380 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)C2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000000718101 553770084 /nfs/dbraw/zinc/77/00/84/553770084.db2.gz ALJFDROAVDRWKD-WGDIFIGCSA-N 0 0 496.554 7.078 50 30 JKEARN CC(=O)Oc1cccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)c1 ZINC000000718107 553770193 /nfs/dbraw/zinc/77/01/93/553770193.db2.gz XLODKTCTUZNULE-MNNSJKJDSA-N 0 0 466.537 5.532 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1cccc(OC)c1 ZINC000000718131 553770208 /nfs/dbraw/zinc/77/02/08/553770208.db2.gz IJKOFADPWMNLLG-SMSORMJASA-N 0 0 466.581 6.314 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000000718266 553770327 /nfs/dbraw/zinc/77/03/27/553770327.db2.gz YWWPINNDSJTXMZ-MUAVYFROSA-N 0 0 492.575 5.784 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccs3)CC(=O)C2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000000718209 553770336 /nfs/dbraw/zinc/77/03/36/553770336.db2.gz PNUSRDRSZUNQKB-UZTOHYMASA-N 0 0 486.593 5.845 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000718267 553770345 /nfs/dbraw/zinc/77/03/45/553770345.db2.gz VRJUSSBQRCHZMI-RBISFHTESA-N 0 0 466.537 5.394 50 30 JKEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000718268 553770354 /nfs/dbraw/zinc/77/03/54/553770354.db2.gz VRJUSSBQRCHZMI-DWACAAAGSA-N 0 0 466.537 5.394 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000000718139 553770380 /nfs/dbraw/zinc/77/03/80/553770380.db2.gz IKQRYZMCLVNHLZ-OLILMLBXSA-N 0 0 484.665 7.356 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)cc1Br ZINC000000719238 553770830 /nfs/dbraw/zinc/77/08/30/553770830.db2.gz YMYQXAWEONPRSG-OAQYLSRUSA-N 0 0 466.306 5.680 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(O)c2)cc1Br ZINC000000719241 553770930 /nfs/dbraw/zinc/77/09/30/553770930.db2.gz VRZOPKITVYWQQW-NRFANRHFSA-N 0 0 464.315 5.246 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719595 553771240 /nfs/dbraw/zinc/77/12/40/553771240.db2.gz UWWHZMWKIGCLMB-UHFFFAOYSA-N 0 0 455.536 5.082 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719602 553771506 /nfs/dbraw/zinc/77/15/06/553771506.db2.gz JIDVVIFFMWZNIW-UHFFFAOYSA-N 0 0 465.600 5.560 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4ccco4)cc(C(F)(F)Cl)n3n1)CCCCC2 ZINC000000720211 553771781 /nfs/dbraw/zinc/77/17/81/553771781.db2.gz BAMXBFLPNULUET-UHFFFAOYSA-N 0 0 487.919 5.732 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000000720545 553772252 /nfs/dbraw/zinc/77/22/52/553772252.db2.gz GIRPQDHFVCPOHR-NPMXOYFQSA-N 0 0 456.489 6.626 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)s2)cc1OC ZINC000000720550 553772265 /nfs/dbraw/zinc/77/22/65/553772265.db2.gz YXXKGOBXKXZGPI-ODCWNRFASA-N 0 0 466.990 6.398 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)s2)cc1OC ZINC000000720553 553772272 /nfs/dbraw/zinc/77/22/72/553772272.db2.gz YXXKGOBXKXZGPI-BZQUYTCOSA-N 0 0 466.990 6.398 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1OC ZINC000000720705 553772275 /nfs/dbraw/zinc/77/22/75/553772275.db2.gz QBFAMPIUGRFWST-OWJWWREXSA-N 0 0 462.571 5.753 50 30 JKEARN N#Cc1ccc(NC(=O)c2nn3c(nc(-c4ccccc4)cc3C(F)(F)F)c2Br)cc1 ZINC000000726443 553774290 /nfs/dbraw/zinc/77/42/90/553774290.db2.gz ZAFUSADLPZKTGQ-UHFFFAOYSA-N 0 0 486.251 5.302 50 30 JKEARN CCOc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)ccc1O ZINC000000727591 553774562 /nfs/dbraw/zinc/77/45/62/553774562.db2.gz ZUZNQOQSVNUUCF-LQKURTRISA-N 0 0 498.495 6.033 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000000729477 553775271 /nfs/dbraw/zinc/77/52/71/553775271.db2.gz CDMIFFLHUZUSLL-JRPXNJEYSA-N 0 0 498.623 6.815 50 30 JKEARN CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000000729481 553775278 /nfs/dbraw/zinc/77/52/78/553775278.db2.gz HHLNXRDAXAVAFQ-ACSYHNTCSA-N 0 0 484.596 6.254 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1OC ZINC000000729665 553775285 /nfs/dbraw/zinc/77/52/85/553775285.db2.gz CFZKWFHFGHRPIT-JMQGSBJISA-N 0 0 474.988 6.727 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781218 553779343 /nfs/dbraw/zinc/77/93/43/553779343.db2.gz BQKBXYUIRHQGFH-SSOJOUAXSA-N 0 0 489.593 5.415 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC ZINC000000781249 553779360 /nfs/dbraw/zinc/77/93/60/553779360.db2.gz HWAJYZSKDVLBHP-WAIKUNEKSA-N 0 0 467.587 5.079 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000000781108 553779365 /nfs/dbraw/zinc/77/93/65/553779365.db2.gz XXZNPQMFIQVQRH-ADXZGYQBSA-N 0 0 486.568 5.788 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781247 553779369 /nfs/dbraw/zinc/77/93/69/553779369.db2.gz RGVRSVNSYCTZOW-UPCLLVRISA-N 0 0 475.566 5.168 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000000781106 553779407 /nfs/dbraw/zinc/77/94/07/553779407.db2.gz XXZNPQMFIQVQRH-SONOPUAISA-N 0 0 486.568 5.788 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl ZINC000000781331 553779581 /nfs/dbraw/zinc/77/95/81/553779581.db2.gz YMFASRWXTDUTSP-YHAMSUFESA-N 0 0 499.966 5.421 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F ZINC000000781642 553779917 /nfs/dbraw/zinc/77/99/17/553779917.db2.gz AHPZLLYYUFDYAE-DNOBIOAJSA-N 0 0 475.560 5.682 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2cccs2)cc1 ZINC000000781683 553779932 /nfs/dbraw/zinc/77/99/32/553779932.db2.gz BAVQILLWTOOIGC-HFJWLAOPSA-N 0 0 491.634 5.923 50 30 JKEARN Cc1ccc2oc([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)cc(=O)c2c1 ZINC000000781698 553780207 /nfs/dbraw/zinc/78/02/07/553780207.db2.gz XBKQPHPQYRZKGH-RKOGDMNLSA-N 0 0 454.551 6.142 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2F)cc1 ZINC000000797833 553782814 /nfs/dbraw/zinc/78/28/14/553782814.db2.gz SAGAEJFJFHKLCA-DEOSSOPVSA-N 0 0 455.485 5.146 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000000797834 553782866 /nfs/dbraw/zinc/78/28/66/553782866.db2.gz VBLHFBXUYLZRET-OAQYLSRUSA-N 0 0 466.320 5.995 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2F)c(OC)c1 ZINC000000797881 553783143 /nfs/dbraw/zinc/78/31/43/553783143.db2.gz FAICYWFPYCEPOQ-VWLOTQADSA-N 0 0 485.511 5.155 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(F)cc2)cc1 ZINC000000801142 553784088 /nfs/dbraw/zinc/78/40/88/553784088.db2.gz LQWQHTYRTRCYGG-LYZGTLIUSA-N 0 0 489.587 6.072 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccc(F)cc2)cc1 ZINC000000801144 553784184 /nfs/dbraw/zinc/78/41/84/553784184.db2.gz LQWQHTYRTRCYGG-RBTNQOKQSA-N 0 0 489.587 6.072 50 30 JKEARN N#Cc1c(SCC(=O)Nc2c(Cl)cccc2Cl)nc2c(c1-c1cccnc1)CCC2 ZINC000000803925 553784514 /nfs/dbraw/zinc/78/45/14/553784514.db2.gz YPHDGEXLSTZYLF-UHFFFAOYSA-N 0 0 455.370 5.542 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccccc3c2=O)cc1 ZINC000000812880 553785080 /nfs/dbraw/zinc/78/50/80/553785080.db2.gz KFKSXBDXVHNGBS-JMQGSBJISA-N 0 0 464.521 5.781 50 30 biogenic JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccccc3c2=O)cc1 ZINC000000812879 553785086 /nfs/dbraw/zinc/78/50/86/553785086.db2.gz KFKSXBDXVHNGBS-KWMCUTETSA-N 0 0 464.521 5.781 50 30 biogenic JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000000812922 553785285 /nfs/dbraw/zinc/78/52/85/553785285.db2.gz FVGBKSWUZOADTE-HSZRJFAPSA-N 0 0 467.949 5.290 50 30 biogenic JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O ZINC000000812939 553785314 /nfs/dbraw/zinc/78/53/14/553785314.db2.gz BNABLINVLUQUQD-PUAOIOHZSA-N 0 0 491.385 6.143 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000000812923 553785345 /nfs/dbraw/zinc/78/53/45/553785345.db2.gz FVGBKSWUZOADTE-QHCPKHFHSA-N 0 0 467.949 5.290 50 30 biogenic JKEARN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1cccc(Br)c1 ZINC000000817538 553785897 /nfs/dbraw/zinc/78/58/97/553785897.db2.gz MIMAIAAUIHTNBA-UHFFFAOYSA-N 0 0 457.397 5.187 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccs2)cc1OC ZINC000000838599 553792950 /nfs/dbraw/zinc/79/29/50/553792950.db2.gz VMHNWPXHTZNJHO-XRHLQHRESA-N 0 0 493.625 5.613 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000000842119 553793603 /nfs/dbraw/zinc/79/36/03/553793603.db2.gz YENOZCYVDOAOSF-HSZRJFAPSA-N 0 0 461.901 5.334 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000000844321 553794784 /nfs/dbraw/zinc/79/47/84/553794784.db2.gz UAWPLQHXVNFMMH-QFIPXVFZSA-N 0 0 456.369 5.747 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000000844187 553794789 /nfs/dbraw/zinc/79/47/89/553794789.db2.gz IUMDBTWZESGCPA-KBMIEXCESA-N 0 0 465.977 5.663 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000844166 553794795 /nfs/dbraw/zinc/79/47/95/553794795.db2.gz OXHMRPPZHMBOFF-FQEVSTJZSA-N 0 0 492.410 5.109 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000000845365 553795921 /nfs/dbraw/zinc/79/59/21/553795921.db2.gz CDBGHJPVQSNFAM-NSHDSACASA-N 0 0 487.532 5.787 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000000846445 553796438 /nfs/dbraw/zinc/79/64/38/553796438.db2.gz MZXFREJXXLBJIF-JOCHJYFZSA-N 0 0 472.522 5.096 50 30 JKEARN C=CCn1c(Cc2ccccc2)nnc1SC[C@H](O)Cn1c2ccccc2c2ccccc21 ZINC000000847227 553796493 /nfs/dbraw/zinc/79/64/93/553796493.db2.gz YNVIWPJUPVHUQG-OAQYLSRUSA-N 0 0 454.599 5.316 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000000847696 553796645 /nfs/dbraw/zinc/79/66/45/553796645.db2.gz VQFUQRCUHGDMSV-IDISGSTGSA-N 0 0 475.585 5.407 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O ZINC000000847672 553796737 /nfs/dbraw/zinc/79/67/37/553796737.db2.gz GFRPUCYBNXOADN-DCFHFQCYSA-N 0 0 491.584 5.113 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000000848039 553797010 /nfs/dbraw/zinc/79/70/10/553797010.db2.gz WAEMYDGMLNXCGQ-JIPXPUAJSA-N 0 0 474.601 5.076 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000848151 553797252 /nfs/dbraw/zinc/79/72/52/553797252.db2.gz ONKGDFWLPVMZAQ-QDPGVEIFSA-N 0 0 467.540 5.931 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000848113 553797255 /nfs/dbraw/zinc/79/72/55/553797255.db2.gz BNQFGZIJEPHMLQ-RGIAPHJHSA-N 0 0 460.530 5.298 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC ZINC000000851459 553798478 /nfs/dbraw/zinc/79/84/78/553798478.db2.gz KMSBGKSVWZKZOD-UHFFFAOYSA-N 0 0 489.406 5.867 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000853885 553799363 /nfs/dbraw/zinc/79/93/63/553799363.db2.gz BETWZARPZFSNTM-CUNXSJBXSA-N 0 0 484.983 5.840 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2C(F)(F)F)cc1 ZINC000000861004 553801675 /nfs/dbraw/zinc/80/16/75/553801675.db2.gz IQKSWEVXAVPPOE-QUGAMOGWSA-N 0 0 464.487 6.694 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000000861287 553801872 /nfs/dbraw/zinc/80/18/72/553801872.db2.gz PQTPDBSZUDZSJT-DFHRPNOPSA-N 0 0 488.628 5.322 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000000861118 553801875 /nfs/dbraw/zinc/80/18/75/553801875.db2.gz KXOFSJXBEJOGMY-XHCCPWGMSA-N 0 0 455.514 5.891 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC ZINC000000861247 553801944 /nfs/dbraw/zinc/80/19/44/553801944.db2.gz WRYDWHIBPUMGRL-SOKVYYICSA-N 0 0 490.987 6.345 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000000861411 553802183 /nfs/dbraw/zinc/80/21/83/553802183.db2.gz HPIDZCPPFIIHCL-DCFHFQCYSA-N 0 0 492.015 6.196 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000861335 553802189 /nfs/dbraw/zinc/80/21/89/553802189.db2.gz YUNSTKWZNRNSQG-HRFSGMKKSA-N 0 0 471.553 5.263 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000000861406 553802200 /nfs/dbraw/zinc/80/22/00/553802200.db2.gz MHTZYNYKCHSJND-RBTNQOKQSA-N 0 0 487.596 5.551 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1 ZINC000000861503 553802397 /nfs/dbraw/zinc/80/23/97/553802397.db2.gz WKJGERUUAGCWQB-HRFSGMKKSA-N 0 0 475.585 5.265 50 30 JKEARN N#Cc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Cl)cc2)C[C@@H]3C(F)(F)F)cc1 ZINC000000867021 553806880 /nfs/dbraw/zinc/80/68/80/553806880.db2.gz AEVNXVJJHKZGRN-HZPDHXFCSA-N 0 0 480.277 5.974 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000000867315 553807201 /nfs/dbraw/zinc/80/72/01/553807201.db2.gz DAOOKTDKSRSHHO-UPCLLVRISA-N 0 0 482.458 5.751 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000000870815 553808958 /nfs/dbraw/zinc/80/89/58/553808958.db2.gz SUGRDHWTBXRQRL-AREMUKBSSA-N 0 0 461.558 5.114 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1OC ZINC000000872450 553810594 /nfs/dbraw/zinc/81/05/94/553810594.db2.gz CQHHCJFZGWIXQF-YKGWIAGDSA-N 0 0 496.607 6.260 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1OC ZINC000000872451 553810616 /nfs/dbraw/zinc/81/06/16/553810616.db2.gz CQHHCJFZGWIXQF-RCRUUEGKSA-N 0 0 496.607 6.260 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2C#N)cc1 ZINC000000882661 553819298 /nfs/dbraw/zinc/81/92/98/553819298.db2.gz IHRHQRMWOINMDL-SANMLTNESA-N 0 0 476.532 5.269 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1C#N ZINC000000882735 553819522 /nfs/dbraw/zinc/81/95/22/553819522.db2.gz LCFKNTOKDLTIJZ-SANMLTNESA-N 0 0 476.532 5.269 50 30 JKEARN CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000000883152 553819707 /nfs/dbraw/zinc/81/97/07/553819707.db2.gz DYVDWEJZXRTCHQ-LGGPFLRQSA-N 0 0 454.570 6.246 50 30 JKEARN CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000000883147 553819737 /nfs/dbraw/zinc/81/97/37/553819737.db2.gz DYVDWEJZXRTCHQ-ONOMSOESSA-N 0 0 454.570 6.246 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C(F)(F)F)c2)cc1OC ZINC000000883164 553819948 /nfs/dbraw/zinc/81/99/48/553819948.db2.gz IFNVUMYGUKTOPZ-CLYVBNDRSA-N 0 0 494.513 6.702 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(NC(C)=O)cc2)cc1OC ZINC000000883339 553820370 /nfs/dbraw/zinc/82/03/70/553820370.db2.gz WYNCTHVMQVRNRF-WRONEBCDSA-N 0 0 483.568 5.642 50 30 JKEARN N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-c2ccccc2)cc1 ZINC000000887837 553825995 /nfs/dbraw/zinc/82/59/95/553825995.db2.gz YJZVDPLKBMRUIZ-UHFFFAOYSA-N 0 0 475.961 5.102 50 30 JKEARN COc1cccc([C@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)c1 ZINC000000893651 553830385 /nfs/dbraw/zinc/83/03/85/553830385.db2.gz ORYYMAKJEWDOAQ-MMTVBGGISA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000000909273 553840915 /nfs/dbraw/zinc/84/09/15/553840915.db2.gz ALRWVJBHLDSTHQ-ZBLYBZFDSA-N 0 0 474.601 5.074 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCc1ccccc1F ZINC000000916030 553846368 /nfs/dbraw/zinc/84/63/68/553846368.db2.gz GGRNBWWCBWGBMC-UHFFFAOYSA-N 0 0 489.587 6.237 50 30 JKEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000000936863 553873979 /nfs/dbraw/zinc/87/39/79/553873979.db2.gz HDGGGBJJMNEGBS-HSZRJFAPSA-N 0 0 499.398 5.831 50 30 JKEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937282 553874625 /nfs/dbraw/zinc/87/46/25/553874625.db2.gz GMLTTZGLOHTZJD-SFHVURJKSA-N 0 0 468.579 5.017 50 30 JKEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Br)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937288 553874679 /nfs/dbraw/zinc/87/46/79/553874679.db2.gz XKAKTMRXIOCMKN-SJCJKPOMSA-N 0 0 488.451 5.624 50 30 JKEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937286 553874699 /nfs/dbraw/zinc/87/46/99/553874699.db2.gz XKAKTMRXIOCMKN-YVEFUNNKSA-N 0 0 488.451 5.624 50 30 JKEARN O=C(c1cc(Cl)ccc1OCc1ccccc1)[C@H]1O[C@H]1c1cc(Cl)cc2c1OCOC2 ZINC000000940992 553876728 /nfs/dbraw/zinc/87/67/28/553876728.db2.gz QIUOJRWXDKYYSX-BJKOFHAPSA-N 0 0 457.309 5.762 50 30 JKEARN Cc1ccc2nc(NCc3ccccc3Cl)c(/C=N/Cc3ccccc3Cl)c(=O)n2c1 ZINC000000940940 553876752 /nfs/dbraw/zinc/87/67/52/553876752.db2.gz MAVPDMOOPXOKER-MZJWZYIUSA-N 0 0 451.357 5.541 50 30 JKEARN O=C1CCCC2=Nc3nc(-c4ccccc4Cl)nn3[C@@H](c3ccc(Br)cc3)C12 ZINC000000944025 553878094 /nfs/dbraw/zinc/87/80/94/553878094.db2.gz RLBSDYUNBHGYGF-IBGZPJMESA-N 0 0 455.743 5.383 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccc(C)cc1 ZINC000000949838 553880452 /nfs/dbraw/zinc/88/04/52/553880452.db2.gz PNTWSSZNAGOZKK-UHFFFAOYSA-N 0 0 479.606 5.357 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccc(F)cc1 ZINC000000958601 553885136 /nfs/dbraw/zinc/88/51/36/553885136.db2.gz MMBTXMCDWKIEJV-FQEVSTJZSA-N 0 0 461.562 5.814 50 30 JKEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)c1 ZINC000000959827 553885754 /nfs/dbraw/zinc/88/57/54/553885754.db2.gz OINMMDQRAFGKIJ-OAQYLSRUSA-N 0 0 493.560 5.195 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000969957 553887008 /nfs/dbraw/zinc/88/70/08/553887008.db2.gz JVPCUOXKHZDKPG-HXOBKFHXSA-N 0 0 466.559 5.217 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000969956 553887010 /nfs/dbraw/zinc/88/70/10/553887010.db2.gz JVPCUOXKHZDKPG-UZUQRXQVSA-N 0 0 466.559 5.217 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000000969320 553887024 /nfs/dbraw/zinc/88/70/24/553887024.db2.gz DGTLLJMBCCEMKY-HSZRJFAPSA-N 0 0 471.475 5.425 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000000970190 553887205 /nfs/dbraw/zinc/88/72/05/553887205.db2.gz YIHAYLTWOMMOSQ-MNNSJKJDSA-N 0 0 480.564 5.784 50 30 JKEARN Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1cccc(F)c1 ZINC000000979881 553890462 /nfs/dbraw/zinc/89/04/62/553890462.db2.gz BQRMZFSCDPKMAX-CRPVJSALSA-N 0 0 471.557 6.630 50 30 JKEARN CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(C)n1 ZINC000000985527 553893248 /nfs/dbraw/zinc/89/32/48/553893248.db2.gz OOSFQCUDCMJFRJ-UHFFFAOYSA-N 0 0 457.618 6.102 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)(F)F)sc2C1 ZINC000000994588 553896968 /nfs/dbraw/zinc/89/69/68/553896968.db2.gz WESXCHZAKADSGL-CYBMUJFWSA-N 0 0 481.503 5.725 50 30 JKEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc32)c(C#N)c1C ZINC000000995186 553897284 /nfs/dbraw/zinc/89/72/84/553897284.db2.gz OJHUHLLPBFTOGS-UHFFFAOYSA-N 0 0 488.638 6.248 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2)c1 ZINC000000996362 553897883 /nfs/dbraw/zinc/89/78/83/553897883.db2.gz VXQLDPBQQWLHBV-AREMUKBSSA-N 0 0 475.585 5.441 50 30 JKEARN COc1ccc(-n2cnc3cc(/N=C/c4nc5ccccc5n4Cc4ccccc4)ccc32)cc1 ZINC000000999153 553898184 /nfs/dbraw/zinc/89/81/84/553898184.db2.gz BCYYQQHVGSLZLK-UXHLAJHPSA-N 0 0 457.537 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JKEARN CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000001007328 553899254 /nfs/dbraw/zinc/89/92/54/553899254.db2.gz LBPBXLONOYVUAC-NRFANRHFSA-N 0 0 465.402 5.353 50 30 JKEARN COc1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)C2=O)cc1 ZINC000001009882 553899530 /nfs/dbraw/zinc/89/95/30/553899530.db2.gz IVZFXVRLZIYSBA-HXUWFJFHSA-N 0 0 483.471 5.072 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3cccc(F)c3)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000001012743 553899853 /nfs/dbraw/zinc/89/98/53/553899853.db2.gz LBGBZNIPLODINR-UHFFFAOYSA-N 0 0 496.376 5.868 50 30 JKEARN COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1O ZINC000001023047 553900469 /nfs/dbraw/zinc/90/04/69/553900469.db2.gz HAEUSNASLANSPX-RWPZCVJISA-N 0 0 457.917 6.688 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000001020265 553900559 /nfs/dbraw/zinc/90/05/59/553900559.db2.gz MEVHBAUNGUJYLD-DEOSSOPVSA-N 0 0 458.514 5.050 50 30 JKEARN 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O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1 ZINC000001118092 553910865 /nfs/dbraw/zinc/91/08/65/553910865.db2.gz DYFXHEKXFTZUJN-IBGZPJMESA-N 0 0 472.722 5.474 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N3)cc1 ZINC000001121439 553911913 /nfs/dbraw/zinc/91/19/13/553911913.db2.gz BAADWWMAXGDSIK-HXUWFJFHSA-N 0 0 474.542 5.256 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000001122173 553912169 /nfs/dbraw/zinc/91/21/69/553912169.db2.gz HCUVFUWSRLXEFP-ADSBAMQRSA-N 0 0 462.549 6.319 50 30 JKEARN CCOC(=O)c1ccc(-c2coc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)c2)cc1 ZINC000001128884 553913752 /nfs/dbraw/zinc/91/37/52/553913752.db2.gz QQLNKNVVZOFORP-UHFFFAOYSA-N 0 0 487.596 6.097 50 30 JKEARN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3)o1)C1c3ccccc3C2c2ccccc21 ZINC000001128280 553913757 /nfs/dbraw/zinc/91/37/57/553913757.db2.gz AUOCMUNWYPFROH-GYOGRMKZSA-N 0 0 478.935 5.826 50 30 JKEARN 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C=CCn1c(SCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC(C)(C)SC3 ZINC000001246569 553937464 /nfs/dbraw/zinc/93/74/64/553937464.db2.gz YQKLPCOSZMRDFZ-UHFFFAOYSA-N 0 0 458.630 5.233 50 30 JKEARN CCOc1cc(Cl)cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1O ZINC000001262010 553937716 /nfs/dbraw/zinc/93/77/16/553937716.db2.gz DNIDCWNSPFRXGU-WGOQTCKBSA-N 0 0 469.994 5.219 50 30 JKEARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000001265009 553938586 /nfs/dbraw/zinc/93/85/86/553938586.db2.gz UYNLBSAUSBZMFX-AGHKFTSRSA-N 0 0 460.515 5.068 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@H]2c2cccnc2)C1 ZINC000001283387 553940072 /nfs/dbraw/zinc/94/00/72/553940072.db2.gz CPVKANGUXYKDOJ-FQEVSTJZSA-N 0 0 451.983 5.277 50 30 JKEARN O=C(c1ccccc1)C1=C(OCc2ccccc2)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000001410047 553966572 /nfs/dbraw/zinc/96/65/72/553966572.db2.gz BFYMQYSTHMUCEJ-UHFFFAOYSA-N 0 0 481.573 5.659 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1Cl 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553966968 /nfs/dbraw/zinc/96/69/68/553966968.db2.gz AAEUVVQFSKNLLW-HHHXNRCGSA-N 0 0 480.564 5.696 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000001413495 553967753 /nfs/dbraw/zinc/96/77/53/553967753.db2.gz RRVYMMXUYWYBTP-RUZDIDTESA-N 0 0 486.955 5.651 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000001413472 553967940 /nfs/dbraw/zinc/96/79/40/553967940.db2.gz ACBLZXKGACEKBF-DEOSSOPVSA-N 0 0 491.374 6.296 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2F)cc1 ZINC000001413500 553968336 /nfs/dbraw/zinc/96/83/36/553968336.db2.gz NSNGEGAJUYTXHS-VWLOTQADSA-N 0 0 470.500 5.137 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414735 553968563 /nfs/dbraw/zinc/96/85/63/553968563.db2.gz DJCDDOOOWKKQSW-VWLOTQADSA-N 0 0 470.500 5.137 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(O)cc2)cc1 ZINC000001414728 553968641 /nfs/dbraw/zinc/96/86/41/553968641.db2.gz HTDTZQSWKVFISF-RUZDIDTESA-N 0 0 452.510 5.003 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000001414705 553968646 /nfs/dbraw/zinc/96/86/46/553968646.db2.gz MWQCGWXPEWYRQM-NDEPHWFRSA-N 0 0 478.592 6.421 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000001414781 553969114 /nfs/dbraw/zinc/96/91/14/553969114.db2.gz AVADQACAWOHHEZ-QFIPXVFZSA-N 0 0 462.958 5.704 50 30 JKEARN CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C2CC(C)(C)CC3=O)s1 ZINC000001421933 553969304 /nfs/dbraw/zinc/96/93/04/553969304.db2.gz PLLNJPATVFAXOZ-AWEZNQCLSA-N 0 0 496.485 6.509 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1 ZINC000001422848 553969410 /nfs/dbraw/zinc/96/94/10/553969410.db2.gz MICJUSALCZARAX-SFHVURJKSA-N 0 0 482.030 6.011 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000001426911 553969788 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C=CCN1C(=O)[C@H](Cc2cccc(C)c2)S/C1=N\N=C\c1ccc(-c2ccc(Cl)cc2)o1 ZINC000001776733 553987781 /nfs/dbraw/zinc/98/77/81/553987781.db2.gz IKTNOVZCHNNHBN-UKAZCEGMSA-N 0 0 463.990 5.971 50 30 JKEARN C(=N/n1c(SCc2ccccc2)nnc1-c1ccccc1)\c1ccc(OCc2ccccc2)cc1 ZINC000001780530 553988243 /nfs/dbraw/zinc/98/82/43/553988243.db2.gz YLLUCMAAWNILQJ-TWKHWXDSSA-N 0 0 476.605 6.699 50 30 JKEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCCC3 ZINC000001781304 553988444 /nfs/dbraw/zinc/98/84/44/553988444.db2.gz GMQLPLGLRMVSQF-UHFFFAOYSA-N 0 0 496.683 5.066 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@H](C(C)C)OC3 ZINC000001786530 553989931 /nfs/dbraw/zinc/98/99/31/553989931.db2.gz IQZSPPWZUQKXDQ-OAQYLSRUSA-N 0 0 470.704 6.915 50 30 JKEARN C=CCSc1nc2c(c(=O)n1Cc1ccccc1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2 ZINC000001788536 553990322 /nfs/dbraw/zinc/99/03/22/553990322.db2.gz DHKHUOLIHHJKOX-GDLZYMKVSA-N 0 0 456.655 6.631 50 30 JKEARN O=C(Oc1cccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C(=O)C32)c1)c1ccccc1F 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CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000002055282 554013516 /nfs/dbraw/zinc/01/35/16/554013516.db2.gz VORYJFNYFBMKHD-JOCHJYFZSA-N 0 0 471.594 5.050 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000002055436 554013504 /nfs/dbraw/zinc/01/35/04/554013504.db2.gz JFRZMYLSGWQQCQ-OAQYLSRUSA-N 0 0 462.384 5.159 50 30 JKEARN C=C[C@H]1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2 ZINC000002057062 554014601 /nfs/dbraw/zinc/01/46/01/554014601.db2.gz BZALCFSQLMUPQS-XMMPIXPASA-N 0 0 463.706 7.907 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000002057156 554014661 /nfs/dbraw/zinc/01/46/61/554014661.db2.gz PGXUPARUXQXBHM-NDEPHWFRSA-N 0 0 471.597 6.109 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\c2cccc(Cl)c2Cl)NC1=O ZINC000002057527 554015053 /nfs/dbraw/zinc/01/50/53/554015053.db2.gz ZURRTHHQIGBYKO-YBFXNURJSA-N 0 0 478.401 5.502 50 30 JKEARN 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COc1cccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1OCc1ccccc1 ZINC000002062492 554018436 /nfs/dbraw/zinc/01/84/36/554018436.db2.gz YPNREMCFSMYSLW-HKBQPEDESA-N 0 0 489.615 7.737 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc2c(cc1Br)OCO2 ZINC000002067821 554020742 /nfs/dbraw/zinc/02/07/42/554020742.db2.gz AKXGYSBGECMNGJ-VWLOTQADSA-N 0 0 476.370 6.641 50 30 JKEARN Cc1ccc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl ZINC000002067612 554020861 /nfs/dbraw/zinc/02/08/61/554020861.db2.gz RYEWGRBCUCBFKE-GDLZYMKVSA-N 0 0 467.996 8.371 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002069354 554021597 /nfs/dbraw/zinc/02/15/97/554021597.db2.gz CJGQCANRNNNKLU-DEOSSOPVSA-N 0 0 455.595 5.431 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002069355 554021610 /nfs/dbraw/zinc/02/16/10/554021610.db2.gz CJGQCANRNNNKLU-XMMPIXPASA-N 0 0 455.595 5.431 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OC)c(OCc3ccc(Cl)cc3Cl)c2)SC1=S ZINC000002070539 554022148 /nfs/dbraw/zinc/02/21/48/554022148.db2.gz AULHSDPDWNWMCM-VXLYETTFSA-N 0 0 466.411 5.968 50 30 JKEARN COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000002071595 554022434 /nfs/dbraw/zinc/02/24/34/554022434.db2.gz YYWIWSPRKPTLJB-WYMPLXKRSA-N 0 0 466.291 6.233 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000002072214 554022735 /nfs/dbraw/zinc/02/27/35/554022735.db2.gz UWNHXCRCZBIICW-UZTOHYMASA-N 0 0 479.573 5.310 50 30 JKEARN CCN1c2ccccc2/C(=C2/S/C(=N\c3c(C)cccc3C)N(c3c(C)cccc3C)C2=O)C1=O ZINC000002073893 554023351 /nfs/dbraw/zinc/02/33/51/554023351.db2.gz KMUHVTRCAAQCQL-VGURSJPESA-N 0 0 481.621 6.466 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 ZINC000002073986 554023375 /nfs/dbraw/zinc/02/33/75/554023375.db2.gz IRMDXRHQXVGXAW-DCFHFQCYSA-N 0 0 493.575 5.548 50 30 JKEARN C#CCOc1c(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)cc(Br)cc1OC ZINC000002076174 554024564 /nfs/dbraw/zinc/02/45/64/554024564.db2.gz CZPRBQZLUDFICQ-ZDLGFXPLSA-N 0 0 491.794 5.514 50 30 JKEARN C=CCOc1c(Cl)cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Cl ZINC000002076142 554024597 /nfs/dbraw/zinc/02/45/97/554024597.db2.gz PRBZDBWAQYCMQB-LJQANCHMSA-N 0 0 456.325 5.300 50 30 JKEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc2ccccc21 ZINC000002077176 554024868 /nfs/dbraw/zinc/02/48/68/554024868.db2.gz HBIVDXSEDMWFPR-OVVQPSECSA-N 0 0 460.555 5.130 50 30 JKEARN C=CCN1c2ccccc2/C(=C2/S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)C1=O ZINC000002077403 554025060 /nfs/dbraw/zinc/02/50/60/554025060.db2.gz KWYOICBRYKILCO-GUIRJEEQSA-N 0 0 493.632 6.632 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O ZINC000002080470 554026695 /nfs/dbraw/zinc/02/66/95/554026695.db2.gz UVADLPLWRDFWLS-GIJQJNRQSA-N 0 0 482.772 5.904 50 30 JKEARN C#CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000002080685 554026701 /nfs/dbraw/zinc/02/67/01/554026701.db2.gz OKCGLEBIWPWVEF-NVMNQCDNSA-N 0 0 497.197 6.004 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc(Cl)c1OC(C)C ZINC000002080644 554026710 /nfs/dbraw/zinc/02/67/10/554026710.db2.gz YBJHPHCNUXUFLP-YPRVEJFFSA-N 0 0 497.016 6.923 50 30 JKEARN O=C1/C(=C/c2cccc(Oc3ccccc3)c2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000002080426 554026725 /nfs/dbraw/zinc/02/67/25/554026725.db2.gz UGIKGIFEJWMXLE-ZEHKLFRWSA-N 0 0 452.535 6.876 50 30 JKEARN Cc1cc2c(c(C)c1)NC(=O)/C2=C1\S/C(=N\c2ccccc2C)N(c2ccccc2C)C1=O ZINC000002081934 554027876 /nfs/dbraw/zinc/02/78/76/554027876.db2.gz TVJDHZYFWBIZPO-RZODJIHPSA-N 0 0 453.567 6.051 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1c1ccccc1CC ZINC000002082277 554028236 /nfs/dbraw/zinc/02/82/36/554028236.db2.gz AFLPTHITIXJSGC-CFFWXSDVSA-N 0 0 470.594 6.407 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002083004 554028442 /nfs/dbraw/zinc/02/84/42/554028442.db2.gz WLTNVLGKBUFFBN-XMMPIXPASA-N 0 0 465.977 5.566 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br ZINC000002082832 554028532 /nfs/dbraw/zinc/02/85/32/554028532.db2.gz OYTJFAQKLXTVIE-QFIPXVFZSA-N 0 0 492.410 5.168 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3c(C)onc3-c3ccccc3Cl)sc2C1 ZINC000002082933 554028535 /nfs/dbraw/zinc/02/85/35/554028535.db2.gz WKMHDJPWBULJDL-OAHLLOKOSA-N 0 0 468.022 7.030 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002083005 554028829 /nfs/dbraw/zinc/02/88/29/554028829.db2.gz WLTNVLGKBUFFBN-DEOSSOPVSA-N 0 0 465.977 5.566 50 30 JKEARN Cc1c(C#N)c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc1C(=O)OC(C)C ZINC000002084150 554029853 /nfs/dbraw/zinc/02/98/53/554029853.db2.gz BLIOFSGFLMSXPF-OAQYLSRUSA-N 0 0 450.585 5.966 50 30 JKEARN CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)cc1 ZINC000002084290 554030027 /nfs/dbraw/zinc/03/00/27/554030027.db2.gz JLOGEYRTWRPDSQ-OAQYLSRUSA-N 0 0 493.676 7.801 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 ZINC000002084891 554030843 /nfs/dbraw/zinc/03/08/43/554030843.db2.gz YXMXHMOGFRQSLH-UHFFFAOYSA-N 0 0 495.442 5.668 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1 ZINC000002085389 554031164 /nfs/dbraw/zinc/03/11/64/554031164.db2.gz KZKAEMSTYUFCJP-RXFWQSSRSA-N 0 0 496.003 5.290 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc43)sc2C1 ZINC000002086378 554032049 /nfs/dbraw/zinc/03/20/49/554032049.db2.gz GMRDMIYBSRNVTE-CQSZACIVSA-N 0 0 492.431 7.519 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3ncnc4sc(-c5ccccc5)cc43)sc2C1 ZINC000002087898 554033181 /nfs/dbraw/zinc/03/31/81/554033181.db2.gz DFSYFMVHIGEUCE-CQSZACIVSA-N 0 0 476.652 6.147 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC ZINC000002088327 554033554 /nfs/dbraw/zinc/03/35/54/554033554.db2.gz SXTMYIHRXFYEHJ-KWMCUTETSA-N 0 0 484.640 6.760 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1 ZINC000002088584 554033771 /nfs/dbraw/zinc/03/37/71/554033771.db2.gz BYQQNBDKRJXLHR-UHFFFAOYSA-N 0 0 497.649 6.447 50 30 JKEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000002091341 554034664 /nfs/dbraw/zinc/03/46/64/554034664.db2.gz GTHIXJCOZOXWCP-CYBMUJFWSA-N 0 0 471.985 6.779 50 30 JKEARN Cc1sc(NC(=O)[C@@]2(C)CC2(Br)Br)c(C#N)c1-c1ccccc1 ZINC000002091299 554034699 /nfs/dbraw/zinc/03/46/99/554034699.db2.gz KUQVVJCSKXDQJD-MRXNPFEDSA-N 0 0 454.187 5.430 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C\c3ccccc3Br)C(=O)N2c2cccc(C)c2)c1 ZINC000002092640 554036223 /nfs/dbraw/zinc/03/62/23/554036223.db2.gz SNXYBKUEWYNISA-SHSCQTOKSA-N 0 0 463.400 6.875 50 30 JKEARN C=CCc1cc(CNc2cccc(Cl)c2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl ZINC000002094044 554037879 /nfs/dbraw/zinc/03/78/79/554037879.db2.gz MMGNJKSYHLATTL-UHFFFAOYSA-N 0 0 490.858 8.274 50 30 JKEARN C=CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1 ZINC000002094747 554038938 /nfs/dbraw/zinc/03/89/38/554038938.db2.gz JDEKCFQNOWQEOD-RUZDIDTESA-N 0 0 468.582 6.207 50 30 JKEARN N#Cc1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCCCCCCCC2 ZINC000002103206 554043573 /nfs/dbraw/zinc/04/35/73/554043573.db2.gz HRRJFLYZEMMNQR-UHFFFAOYSA-N 0 0 457.064 7.960 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1Cl)N(C(C)=O)c1ccccc1-2 ZINC000002113690 554051845 /nfs/dbraw/zinc/05/18/45/554051845.db2.gz CKUUNTAMOMPLIE-HXUWFJFHSA-N 0 0 459.358 5.568 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1c(OC(C)=O)ccc3ccccc31)N(C(C)=O)c1ccccc1-2 ZINC000002113439 554051916 /nfs/dbraw/zinc/05/19/16/554051916.db2.gz RKFNLGPFJGPHNT-AREMUKBSSA-N 0 0 498.564 5.339 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1)Nc1ccc(Br)cc1-2 ZINC000002113678 554051976 /nfs/dbraw/zinc/05/19/76/554051976.db2.gz XITIGDSULOBCRT-LJQANCHMSA-N 0 0 487.379 5.100 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)N(C(C)=O)c1ccccc1-2 ZINC000002113608 554051997 /nfs/dbraw/zinc/05/19/97/554051997.db2.gz HVRDZRLDSGMYDN-NRFANRHFSA-N 0 0 499.390 5.032 50 30 JKEARN CCCCCCCSc1nnc2c(n1)O[C@@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Cl)cc21 ZINC000002113724 554052326 /nfs/dbraw/zinc/05/23/26/554052326.db2.gz NLYWUKROYYGSPJ-XMMPIXPASA-N 0 0 482.009 5.864 50 30 JKEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000002123444 554057110 /nfs/dbraw/zinc/05/71/10/554057110.db2.gz XKTBWTZUPSVHDD-UHFFFAOYSA-N 0 0 481.317 6.029 50 30 JKEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=CC2=Cc4ccccc4O[C@@H]2C)C3=O)cc1OC ZINC000002129907 554059958 /nfs/dbraw/zinc/05/99/58/554059958.db2.gz XALGFQUQBPXFIW-RYPKJOHWSA-N 0 0 484.504 5.289 50 30 biogenic JKEARN C=CC[C@@H](Nc1ccc(Cc2ccc(N[C@H](CC=C)c3ccc(C)cc3)cc2)cc1)c1ccc(C)cc1 ZINC000002132028 554060554 /nfs/dbraw/zinc/06/05/54/554060554.db2.gz JRVCPQZDJWRIRA-VSJLXWSYSA-N 0 0 486.703 9.353 50 30 JKEARN COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)oc12 ZINC000002134495 554061523 /nfs/dbraw/zinc/06/15/23/554061523.db2.gz BVUOXVSHTGNMRR-UHFFFAOYSA-N 0 0 464.236 5.481 50 30 biogenic JKEARN CCCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000002138733 554063146 /nfs/dbraw/zinc/06/31/46/554063146.db2.gz YGYBYOFRCKMZKG-DCBXYMGISA-N 0 0 490.688 6.770 50 30 biogenic JKEARN CSc1sc(-c2ccnc(SCc3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N ZINC000002142208 554064467 /nfs/dbraw/zinc/06/44/67/554064467.db2.gz XKXGCHBTPBYGAP-UHFFFAOYSA-N 0 0 466.056 7.411 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C/c2ccc(CC)cc2)C1=O ZINC000002142912 554064801 /nfs/dbraw/zinc/06/48/01/554064801.db2.gz DJBFGKDHXQAIKF-LTGZKZEYSA-N 0 0 463.599 5.408 50 30 JKEARN Fc1cccc(Cl)c1CSc1n[nH]c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000002148816 554068120 /nfs/dbraw/zinc/06/81/20/554068120.db2.gz RAXFKIGZOAGZOG-UHFFFAOYSA-N 0 0 455.786 6.594 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002151375 554069854 /nfs/dbraw/zinc/06/98/54/554069854.db2.gz AQKJDZBZHPTUAE-MHZLTWQESA-N 0 0 492.619 6.304 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C(=O)c1ccccc1)[C@H]2c1ccccc1Cl ZINC000002151288 554069889 /nfs/dbraw/zinc/06/98/89/554069889.db2.gz GEXKMPWLEVWYOZ-VWLOTQADSA-N 0 0 483.011 6.640 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002151310 554069918 /nfs/dbraw/zinc/06/99/18/554069918.db2.gz DVOZOLURZGCGCN-SANMLTNESA-N 0 0 462.593 6.295 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1ccccc1 ZINC000002151521 554070267 /nfs/dbraw/zinc/07/02/67/554070267.db2.gz WYJUNKWGNXYPOS-XMMPIXPASA-N 0 0 454.957 6.004 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000002151555 554070301 /nfs/dbraw/zinc/07/03/01/554070301.db2.gz JMIRXXXMDIHQKE-RUZDIDTESA-N 0 0 468.984 6.313 50 30 JKEARN CCc1ccc(/C=C2\Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)cc1 ZINC000002154357 554071717 /nfs/dbraw/zinc/07/17/17/554071717.db2.gz QAOXAFCWHHVYST-UUYOSTAYSA-N 0 0 460.482 5.110 50 30 biogenic JKEARN COc1ccc(S/C(=N/N(C)C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC ZINC000002157116 554073205 /nfs/dbraw/zinc/07/32/05/554073205.db2.gz SVWSQSSKJARLSX-YZSQISJMSA-N 0 0 452.420 5.757 50 30 JKEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)On1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000002162519 554074659 /nfs/dbraw/zinc/07/46/59/554074659.db2.gz NLYJSJSKBPKJDA-UHFFFAOYSA-N 0 0 492.318 5.603 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N2C)cc1 ZINC000002165312 554075376 /nfs/dbraw/zinc/07/53/76/554075376.db2.gz DSUQKRFSNWVINM-BDMQEEMLSA-N 0 0 477.561 5.644 50 30 JKEARN Cc1ccc2nc(-c3cc(/N=C/c4cc(C)cc(Br)c4O)ccc3Cl)oc2c1 ZINC000002166133 554075743 /nfs/dbraw/zinc/07/57/43/554075743.db2.gz UVWMYRHJSMGVAC-OPEKNORGSA-N 0 0 455.739 6.984 50 30 JKEARN COc1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(O)c(OC)c4)cc3)cc2)ccc1O ZINC000002167408 554075857 /nfs/dbraw/zinc/07/58/57/554075857.db2.gz GALYKHWSSQZFKS-GFTXTJKWSA-N 0 0 466.537 6.207 50 30 JKEARN COc1ccc2ccc(OC)c(/C=C3\S/C(=N/c4ccc(Br)cc4)N(C)C3=O)c2c1 ZINC000002168274 554076122 /nfs/dbraw/zinc/07/61/22/554076122.db2.gz XJTQLFBCPIGQBW-IAUUDGPGSA-N 0 0 483.387 5.853 50 30 JKEARN Fc1ccc(/C=N/c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1Oc1ccccc1 ZINC000002173257 554076968 /nfs/dbraw/zinc/07/69/68/554076968.db2.gz HONAWJOFZCIJDK-ZCTHSVRISA-N 0 0 467.931 7.875 50 30 JKEARN C=CCOc1cc(Cl)c([C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)cc1OC ZINC000002178095 554078549 /nfs/dbraw/zinc/07/85/49/554078549.db2.gz LQRSRXYGTPXWSW-DEOSSOPVSA-N 0 0 450.922 5.693 50 30 JKEARN CC[C@H](C)c1ccc(OCCOc2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 ZINC000002179821 554079263 /nfs/dbraw/zinc/07/92/63/554079263.db2.gz HEXQWDVVKUHMFP-BMPDOFJVSA-N 0 0 483.612 6.206 50 30 JKEARN C=CCSc1nc2sc(C)c(C)c2c(=O)n1NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000002181053 554079783 /nfs/dbraw/zinc/07/97/83/554079783.db2.gz ZMEOCJMBJZMUDF-UHFFFAOYSA-N 0 0 455.392 5.435 50 30 JKEARN Cc1cc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)ccc1[N+](=O)[O-] ZINC000002181612 554080324 /nfs/dbraw/zinc/08/03/24/554080324.db2.gz DFJWZGFVBVGXSZ-LJAQVGFWSA-N 0 0 478.548 7.626 50 30 JKEARN Cc1cc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)ccc1[N+](=O)[O-] ZINC000002181613 554080334 /nfs/dbraw/zinc/08/03/34/554080334.db2.gz DFJWZGFVBVGXSZ-GDLZYMKVSA-N 0 0 478.548 7.626 50 30 JKEARN O=[N+]([O-])c1ccc2nc(Sc3ccc(/C=N/c4ccc5ccccc5c4)cc3[N+](=O)[O-])sc2c1 ZINC000002181702 554080633 /nfs/dbraw/zinc/08/06/33/554080633.db2.gz HCNZBKOIHOXVMV-AFUMVMLFSA-N 0 0 486.534 7.168 50 30 JKEARN CSc1nn(-c2cc(Oc3cccc4ccccc43)nc(-c3ccccc3)n2)c(N)c1C#N ZINC000002182901 554081269 /nfs/dbraw/zinc/08/12/69/554081269.db2.gz AGUQHEBHZIRNFF-UHFFFAOYSA-N 0 0 450.527 5.451 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1OCc1ccccc1C#N ZINC000002184895 554082326 /nfs/dbraw/zinc/08/23/26/554082326.db2.gz KSRJZRSJNVZUOA-MFKUBSTISA-N 0 0 485.565 5.436 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCc1cccc2ccccc21 ZINC000002184950 554082334 /nfs/dbraw/zinc/08/23/34/554082334.db2.gz JMRIMXZYGDYIDA-MTDXEUNCSA-N 0 0 494.616 7.018 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002185585 554082768 /nfs/dbraw/zinc/08/27/68/554082768.db2.gz ZTSDKBHUKUTMGP-CCLHPLFOSA-N 0 0 494.031 6.440 50 30 JKEARN COc1ccc(NC(=O)c2c(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)sc3c2CCCC3)cc1 ZINC000002186024 554082934 /nfs/dbraw/zinc/08/29/34/554082934.db2.gz IZKAJPUCNDSWIB-OAHLLOKOSA-N 0 0 485.005 6.981 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000002185802 554082996 /nfs/dbraw/zinc/08/29/96/554082996.db2.gz XPTHWTLGSFYZSG-IBVKSMDESA-N 0 0 461.558 5.106 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(OC(F)(F)F)cc3)nc21 ZINC000002186346 554083273 /nfs/dbraw/zinc/08/32/73/554083273.db2.gz GUTDMDNVNPCWKG-SFHVURJKSA-N 0 0 487.507 5.574 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc21 ZINC000002186481 554083376 /nfs/dbraw/zinc/08/33/76/554083376.db2.gz WRELQMWYQVJEII-NHKHRBQYSA-N 0 0 485.974 6.777 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(OC(F)(F)F)cc3)nc21 ZINC000002186347 554083407 /nfs/dbraw/zinc/08/34/07/554083407.db2.gz GUTDMDNVNPCWKG-GOSISDBHSA-N 0 0 487.507 5.574 50 30 JKEARN COc1ccc2ccccc2c1/C=N/c1cc(-c2ccc(Br)cc2)nn1-c1ccccc1 ZINC000002186847 554083466 /nfs/dbraw/zinc/08/34/66/554083466.db2.gz GQCNUWBGBYEHDD-RDRPBHBLSA-N 0 0 482.381 7.214 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000002186804 554083470 /nfs/dbraw/zinc/08/34/70/554083470.db2.gz ZSISRUQSRFWPTJ-NDEPHWFRSA-N 0 0 464.521 7.318 50 30 JKEARN Cc1nn(-c2ccccc2)c(/N=C/c2ccc(Cl)cc2)c1-c1cccc(Br)c1 ZINC000002186731 554083539 /nfs/dbraw/zinc/08/35/39/554083539.db2.gz OMFYIKCTGUGFCU-CVKSISIWSA-N 0 0 450.767 7.014 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000002187050 554083600 /nfs/dbraw/zinc/08/36/00/554083600.db2.gz MLTDCNGICDWACF-JGCGQSQUSA-N 0 0 489.615 7.737 50 30 biogenic,in-vitro JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)cc1 ZINC000002188264 554084181 /nfs/dbraw/zinc/08/41/81/554084181.db2.gz HZPIJHFCYWZMRD-QHCPKHFHSA-N 0 0 479.020 5.883 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 ZINC000002188160 554084265 /nfs/dbraw/zinc/08/42/65/554084265.db2.gz RPOKWVMAKMRKKW-JOCHJYFZSA-N 0 0 497.060 6.042 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC ZINC000002188280 554084299 /nfs/dbraw/zinc/08/42/99/554084299.db2.gz CNSIJFUCKOFUEZ-RUZDIDTESA-N 0 0 492.413 6.929 50 30 JKEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000002190637 554085532 /nfs/dbraw/zinc/08/55/32/554085532.db2.gz HRLONDVWAZLMIR-OAQYLSRUSA-N 0 0 466.405 5.567 50 30 JKEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 ZINC000002190651 554085889 /nfs/dbraw/zinc/08/58/89/554085889.db2.gz UTXDHKLGCWHMSK-JOCHJYFZSA-N 0 0 492.012 5.018 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1 ZINC000002190920 554085915 /nfs/dbraw/zinc/08/59/15/554085915.db2.gz XZIFMZBKNHGSCB-IVZQSRNASA-N 0 0 459.658 5.468 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F ZINC000002190924 554085978 /nfs/dbraw/zinc/08/59/78/554085978.db2.gz XMUGIOXPYCYAQO-WAIKUNEKSA-N 0 0 471.619 5.545 50 30 JKEARN CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191814 554086824 /nfs/dbraw/zinc/08/68/24/554086824.db2.gz JRRNMRBHXMRSHI-MCMMXHMISA-N 0 0 497.539 5.027 50 30 JKEARN CCCCCCCOc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002192504 554087770 /nfs/dbraw/zinc/08/77/70/554087770.db2.gz ANZNCSGFMNLILG-JGCGQSQUSA-N 0 0 497.679 8.507 50 30 JKEARN COc1ccc(Br)cc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000002192929 554088052 /nfs/dbraw/zinc/08/80/52/554088052.db2.gz ZBPGBJVCZBEYTB-VWLOTQADSA-N 0 0 462.387 6.920 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2sc(C)c(C)c2c1=O ZINC000002195704 554089217 /nfs/dbraw/zinc/08/92/17/554089217.db2.gz JMSITKQCKVXGKJ-UHFFFAOYSA-N 0 0 477.611 5.784 50 30 JKEARN C[C@@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1)c1ccccc1 ZINC000002196520 554089577 /nfs/dbraw/zinc/08/95/77/554089577.db2.gz XZPOCNBVUOKVHZ-ATIYNZHBSA-N 0 0 489.623 5.573 50 30 JKEARN CC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002202286 554091667 /nfs/dbraw/zinc/09/16/67/554091667.db2.gz PWRUOSZVMFQING-NRFANRHFSA-N 0 0 488.432 5.590 50 30 JKEARN O=C(NC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F)SC[C@H]1Cc2ccccc2O1 ZINC000002207210 554093152 /nfs/dbraw/zinc/09/31/52/554093152.db2.gz YOZVJHMVAOOEPT-MRVPVSSYSA-N 0 0 451.310 5.169 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl ZINC000002212121 554095714 /nfs/dbraw/zinc/09/57/14/554095714.db2.gz KKJIWPMQXCXKPJ-UHFFFAOYSA-N 0 0 494.462 7.884 50 30 JKEARN COC(=O)c1sc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(C#N)c1C ZINC000002215813 554097914 /nfs/dbraw/zinc/09/79/14/554097914.db2.gz JPMUCERQCYZRGA-UHFFFAOYSA-N 0 0 470.934 5.208 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002218093 554099277 /nfs/dbraw/zinc/09/92/77/554099277.db2.gz ZIDPYMPOQCVWTM-UHFFFAOYSA-N 0 0 487.625 5.204 50 30 JKEARN COc1cccc(/C=N/n2c3nc4ccccc4nc3c3c2nc(C)n(CCC2=CCCCC2)c3=O)c1 ZINC000002222556 554101589 /nfs/dbraw/zinc/10/15/89/554101589.db2.gz WFUIPARWMSVWKG-UXHLAJHPSA-N 0 0 492.583 5.384 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC)C2=O)cc1C ZINC000002228643 554104309 /nfs/dbraw/zinc/10/43/09/554104309.db2.gz QQIHVAWNMSRSNP-KQWNVCNZSA-N 0 0 475.639 6.024 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccc(Cl)c1)(C(F)(F)F)C(=O)N2C1CCCCC1 ZINC000002233973 554106685 /nfs/dbraw/zinc/10/66/85/554106685.db2.gz ZNIKTPBGDWGOKY-HSZRJFAPSA-N 0 0 482.930 5.189 50 30 JKEARN CC(C)c1ccc(/C=N/n2c3nc4ccccc4nc3c3c2ncn(CCc2ccccc2)c3=O)cc1 ZINC000002234514 554106976 /nfs/dbraw/zinc/10/69/76/554106976.db2.gz QOHMMKOEXRTHSW-KCSSXMTESA-N 0 0 486.579 5.543 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)cc1 ZINC000002248293 554112986 /nfs/dbraw/zinc/11/29/86/554112986.db2.gz AGMLFSAGDWRDNZ-JCMHNJIXSA-N 0 0 461.612 5.714 50 30 JKEARN C=CCn1c(SCC(=O)N(CCC)CCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002250070 554114505 /nfs/dbraw/zinc/11/45/05/554114505.db2.gz CQYISCSMWQMGCM-UHFFFAOYSA-N 0 0 465.663 5.205 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCOC)C2=O)cc1C ZINC000002251406 554115517 /nfs/dbraw/zinc/11/55/17/554115517.db2.gz PUSBIBCRHKHRBC-KQWNVCNZSA-N 0 0 491.638 5.260 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002253334 554116664 /nfs/dbraw/zinc/11/66/64/554116664.db2.gz QDENUOFQGJQXHV-UHFFFAOYSA-N 0 0 471.626 5.585 50 30 JKEARN O=C(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccco1 ZINC000002253875 554117173 /nfs/dbraw/zinc/11/71/73/554117173.db2.gz FUBAGQVWPWYWHP-SFHVURJKSA-N 0 0 452.301 5.219 50 30 JKEARN CC(C)(C)c1cc(Nc2c(Cl)c(Cl)c(Cl)c(C#N)c2Cl)cc(C(C)(C)C)c1O ZINC000002257296 554119614 /nfs/dbraw/zinc/11/96/14/554119614.db2.gz KPXDRHJVZYOMNO-UHFFFAOYSA-N 0 0 460.232 8.216 50 30 JKEARN CCOc1ccc(C2=C(/C=N/c3ccccc3OC)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000002266488 554125237 /nfs/dbraw/zinc/12/52/37/554125237.db2.gz DQCLKFUNHLAFMG-FPDMBJSUSA-N 0 0 479.551 7.571 50 30 JKEARN CCc1ccc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000002266861 554125242 /nfs/dbraw/zinc/12/52/42/554125242.db2.gz TXAGFWIPIBEGPE-UHFFFAOYSA-N 0 0 457.365 5.884 50 30 JKEARN CCOC(=O)c1c(C)nc2c(C#N)c(C)n(-c3ccccc3)c2c1-c1ccc(Br)cc1 ZINC000002267455 554125636 /nfs/dbraw/zinc/12/56/36/554125636.db2.gz GOTOZORIIVXGPO-UHFFFAOYSA-N 0 0 474.358 6.120 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2cccc([N+](=O)[O-])c2)n1 ZINC000002269775 554126503 /nfs/dbraw/zinc/12/65/03/554126503.db2.gz GJJISFLFKQCDGD-UHFFFAOYSA-N 0 0 474.308 5.230 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 ZINC000002273158 554127873 /nfs/dbraw/zinc/12/78/73/554127873.db2.gz WTZUQIVLMDTIDY-GOSISDBHSA-N 0 0 466.672 6.160 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N ZINC000002273881 554128206 /nfs/dbraw/zinc/12/82/06/554128206.db2.gz JGXSHQPIXJEUSU-VJTSUQJLSA-N 0 0 479.719 5.880 50 30 JKEARN CCOC(=O)Cc1nc2c(C#N)c(C)n(-c3ccccc3)c2c(-c2ccccc2)c1C(=O)OCC ZINC000002277922 554129728 /nfs/dbraw/zinc/12/97/28/554129728.db2.gz SWGGVHBHLQJQHL-UHFFFAOYSA-N 0 0 467.525 5.155 50 30 JKEARN C=CCSc1nnc2n1c1c(c(=O)n2-c2ccccc2OC)C2(CCCCC2)Cc2ccccc2-1 ZINC000002279594 554130274 /nfs/dbraw/zinc/13/02/74/554130274.db2.gz OIRIKAVQRGSORK-UHFFFAOYSA-N 0 0 484.625 5.592 50 30 JKEARN CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002281377 554131131 /nfs/dbraw/zinc/13/11/31/554131131.db2.gz YAULMDJBESLTBO-OAQYLSRUSA-N 0 0 499.942 5.206 50 30 JKEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002285850 554132860 /nfs/dbraw/zinc/13/28/60/554132860.db2.gz BJFXBEDISQGNNZ-UHFFFAOYSA-N 0 0 469.625 6.581 50 30 JKEARN COc1ccc(-n2c3nc4ccccc4nc3c(C#N)c2NC(=O)c2ccc(Cl)cc2)cc1 ZINC000002286317 554133146 /nfs/dbraw/zinc/13/31/46/554133146.db2.gz HFVULPJOUAUHON-UHFFFAOYSA-N 0 0 453.889 5.360 50 30 JKEARN CCCCCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1cccc(Br)c1 ZINC000002286882 554133464 /nfs/dbraw/zinc/13/34/64/554133464.db2.gz CIJDKFRIALIIAJ-UHFFFAOYSA-N 0 0 462.351 5.661 50 30 JKEARN COc1ccc(C2=C(/C=N/c3ccccc3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000002290865 554135050 /nfs/dbraw/zinc/13/50/50/554135050.db2.gz SLMZMQHFSQQHBK-PLFABGOGSA-N 0 0 461.561 7.350 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)Nc2cccc3ccccc32)n1 ZINC000002291320 554135293 /nfs/dbraw/zinc/13/52/93/554135293.db2.gz VOXCLHYSEJAIAK-UHFFFAOYSA-N 0 0 474.908 5.338 50 30 JKEARN COc1ccc(/N=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@@H]2c2ccccc2)cc1 ZINC000002291883 554135932 /nfs/dbraw/zinc/13/59/32/554135932.db2.gz RLKCOFATWOWYTG-PLFABGOGSA-N 0 0 477.560 7.051 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)[C@H](C)CCC3 ZINC000002292040 554136196 /nfs/dbraw/zinc/13/61/96/554136196.db2.gz XHZBCIIGASNNER-QGZVFWFLSA-N 0 0 466.676 6.597 50 30 JKEARN O=C(C=CNc1ccc(NC=CC(=O)c2cccc3ccccc32)cc1)c1cccc2ccccc21 ZINC000002294294 554137098 /nfs/dbraw/zinc/13/70/98/554137098.db2.gz KMMFLUNAWOYAMI-FLFKKZLDSA-N 0 0 468.556 7.610 50 30 JKEARN N#Cc1c2c(c(NCCc3ccccc3)nc1N1CCCCC1)CN(Cc1ccccc1)CC2 ZINC000002294911 554137172 /nfs/dbraw/zinc/13/71/72/554137172.db2.gz OJSOFCFHLZOJIT-UHFFFAOYSA-N 0 0 451.618 5.156 50 30 JKEARN Cc1ccccc1[C@H]1c2ccccc2OC(c2ccccc2)=C1/C=N/CCc1c[nH]c2ccccc12 ZINC000002299523 554138997 /nfs/dbraw/zinc/13/89/97/554138997.db2.gz AAPNGUKUNQHYMO-UDRUIPQISA-N 0 0 468.600 7.725 50 30 JKEARN C=CCc1ccc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(OC)c1 ZINC000002300155 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O=C1N/C(=N/N=C/c2ccc(-c3ccccc3Cl)o2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000002324230 554148510 /nfs/dbraw/zinc/14/85/10/554148510.db2.gz BPLOKAZGBKEAAC-QVHMZZSFSA-N 0 0 488.794 5.527 50 30 JKEARN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1cccc(OCc2ccccc2)c1 ZINC000002325792 554149482 /nfs/dbraw/zinc/14/94/82/554149482.db2.gz VMEQAFBUZVPSGB-DHRITJCHSA-N 0 0 455.370 6.002 50 30 JKEARN COc1ccccc1C=CC(=O)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccccc2)N1 ZINC000002329265 554150824 /nfs/dbraw/zinc/15/08/24/554150824.db2.gz YUSCGHKQYAXBBQ-IGVGMEOHSA-N 0 0 483.959 5.647 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000002334563 554153085 /nfs/dbraw/zinc/15/30/85/554153085.db2.gz YXRHARJFBLKYMX-DEOSSOPVSA-N 0 0 480.545 6.026 50 30 JKEARN CCn1c2ccccc2c2cc(C=NN3C(=S)N=NC3c3ccc(Cl)cc3Cl)ccc21 ZINC000002341239 554156325 /nfs/dbraw/zinc/15/63/25/554156325.db2.gz UEBDADMJDKGHMU-LGJNPRDNSA-N 0 0 466.397 6.551 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccnc1 ZINC000002343395 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Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc32)c1 ZINC000002366243 554167537 /nfs/dbraw/zinc/16/75/37/554167537.db2.gz UEUVVZIYQLRPEZ-VTNSRFBWSA-N 0 0 490.611 6.216 50 30 JKEARN COC(=O)C1=NN(c2ccccc2Cl)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002371604 554170624 /nfs/dbraw/zinc/17/06/24/554170624.db2.gz AHQGAPGALJAOIC-OAQYLSRUSA-N 0 0 459.980 5.065 50 30 JKEARN Cc1ccc(/C=N/n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002371596 554170659 /nfs/dbraw/zinc/17/06/59/554170659.db2.gz YAXNFMWFJYONNM-MKWQWOMNSA-N 0 0 476.584 5.108 50 30 JKEARN Cc1cccc(/C=N/n2c(N)c(C(=O)N[C@@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002371519 554170711 /nfs/dbraw/zinc/17/07/11/554170711.db2.gz YAIBZVSCHOTENI-MKWQWOMNSA-N 0 0 476.584 5.108 50 30 JKEARN Cc1ccc(/C=N/n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002371599 554170782 /nfs/dbraw/zinc/17/07/82/554170782.db2.gz YAXNFMWFJYONNM-NJLKOBJSSA-N 0 0 476.584 5.108 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2Cc1ccccc1Cl ZINC000002371712 554170956 /nfs/dbraw/zinc/17/09/56/554170956.db2.gz CIGHMHDBLSOUJT-XMMPIXPASA-N 0 0 490.909 5.057 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002376865 554174002 /nfs/dbraw/zinc/17/40/02/554174002.db2.gz UHDYXIGIQMGTHE-UHFFFAOYSA-N 0 0 460.578 5.545 50 30 JKEARN CC(C)CN1C(=O)[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002378030 554174752 /nfs/dbraw/zinc/17/47/52/554174752.db2.gz QOYXBOIQGISKOH-NRFANRHFSA-N 0 0 491.337 5.166 50 30 JKEARN C=CCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000002379871 554174970 /nfs/dbraw/zinc/17/49/70/554174970.db2.gz FQWKXSFKFPVPGK-FLWNBWAVSA-N 0 0 478.621 6.100 50 30 JKEARN Fc1ccccc1N1CCN(C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000002380962 554175318 /nfs/dbraw/zinc/17/53/18/554175318.db2.gz KBAZUMXETBQNKC-UHFFFAOYSA-N 0 0 451.411 5.382 50 30 JKEARN Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002381331 554175604 /nfs/dbraw/zinc/17/56/04/554175604.db2.gz JPRHQWHBVHPOOZ-RUZDIDTESA-N 0 0 470.491 5.024 50 30 JKEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc32)c1 ZINC000002392456 554180080 /nfs/dbraw/zinc/18/00/80/554180080.db2.gz QWLIRKVQHNWIDX-IBBHUPRXSA-N 0 0 473.540 5.399 50 30 JKEARN CN(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000002393505 554180491 /nfs/dbraw/zinc/18/04/91/554180491.db2.gz RCWCSOJLSLEEGL-WKULSOCRSA-N 0 0 483.963 5.021 50 30 JKEARN CC(C)(C)C(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC(C)(C)C2 ZINC000002399242 554184714 /nfs/dbraw/zinc/18/47/14/554184714.db2.gz SRJVVSCDSSVOGH-OAQYLSRUSA-N 0 0 490.444 5.159 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2C1CCCCCC1 ZINC000002400029 554185330 /nfs/dbraw/zinc/18/53/30/554185330.db2.gz QRFNBYZRGBGXFI-DEOSSOPVSA-N 0 0 480.502 5.065 50 30 JKEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(Cl)c2)c(=O)n1CCC1=CCCCC1 ZINC000002400548 554185418 /nfs/dbraw/zinc/18/54/18/554185418.db2.gz BSDHNFGMQRNNRP-OCSSWDANSA-N 0 0 497.002 6.029 50 30 JKEARN CC(C)(C)c1ccc(C(=O)Nc2ccc(-n3c(N)c(C#N)c4nc5ccccc5nc43)cc2)cc1 ZINC000002402157 554186649 /nfs/dbraw/zinc/18/66/49/554186649.db2.gz MTUJNPOQXPVXKU-UHFFFAOYSA-N 0 0 460.541 5.577 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(C)C)cc2)c1=O ZINC000002402056 554186681 /nfs/dbraw/zinc/18/66/81/554186681.db2.gz RBYCXFVYSGIJTQ-UHFFFAOYSA-N 0 0 467.617 6.686 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5cccs5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002405292 554188032 /nfs/dbraw/zinc/18/80/32/554188032.db2.gz OZPIVPPZWSPDQG-HXUWFJFHSA-N 0 0 488.569 5.038 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4Cl)nc3c1[C@H]2c1ccccc1 ZINC000002406018 554188540 /nfs/dbraw/zinc/18/85/40/554188540.db2.gz QZYPDPDTHQJNOK-FQEVSTJZSA-N 0 0 491.378 6.266 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c(OC)c1 ZINC000002406443 554188851 /nfs/dbraw/zinc/18/88/51/554188851.db2.gz DDTPOGRSIBRUDU-RMORIDSASA-N 0 0 457.309 6.206 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000002407628 554189852 /nfs/dbraw/zinc/18/98/52/554189852.db2.gz JLYPBSZOPHLJIR-NRFANRHFSA-N 0 0 478.957 5.834 50 30 JKEARN CCc1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 ZINC000002408379 554189953 /nfs/dbraw/zinc/18/99/53/554189953.db2.gz TVCFEBRGWGZVIY-USHMODERSA-N 0 0 461.517 7.202 50 30 JKEARN COc1cccc(/C=N/n2c3nc4ccccc4nc3c3c2ncn(CCC2=CCCCC2)c3=O)c1 ZINC000002409741 554190965 /nfs/dbraw/zinc/19/09/65/554190965.db2.gz QJTXRKMNKZGTKO-OCSSWDANSA-N 0 0 478.556 5.076 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)c(C#N)c1C ZINC000002411480 554192274 /nfs/dbraw/zinc/19/22/74/554192274.db2.gz VUOAXNMBOZJPFJ-UHFFFAOYSA-N 0 0 458.495 5.131 50 30 JKEARN Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c2nc(C)n(CCC2=CCCCC2)c3=O)cc1 ZINC000002418571 554196827 /nfs/dbraw/zinc/19/68/27/554196827.db2.gz MTUHBPHTEYHPGE-UXHLAJHPSA-N 0 0 476.584 5.684 50 30 JKEARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(Cl)c2)c1=O ZINC000002420097 554197922 /nfs/dbraw/zinc/19/79/22/554197922.db2.gz UHSGSCPQUNDNEA-RWPZCVJISA-N 0 0 458.953 5.410 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(F)cc4Cl)ccc3C2=O)c(OC)c1OC ZINC000002421139 554198479 /nfs/dbraw/zinc/19/84/79/554198479.db2.gz VMQQFGCETNLBPP-YVNNLAQVSA-N 0 0 470.880 5.700 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O)c1ccc2c(c1)OCO2 ZINC000002422569 554199278 /nfs/dbraw/zinc/19/92/78/554199278.db2.gz HGOBFTULWJUXOK-WNFQYIGGSA-N 0 0 455.249 5.558 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c(OC)c1OC ZINC000002422798 554199296 /nfs/dbraw/zinc/19/92/96/554199296.db2.gz MSBBVJCBZAEJOI-UUYOSTAYSA-N 0 0 497.341 5.670 50 30 JKEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1C ZINC000002423490 554199619 /nfs/dbraw/zinc/19/96/19/554199619.db2.gz WSPMAPODQHQYAM-CCVNUDIWSA-N 0 0 489.988 5.152 50 30 JKEARN CC(C)(C)c1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)cc1 ZINC000002424004 554200139 /nfs/dbraw/zinc/20/01/39/554200139.db2.gz WTSYUYGXDFJISI-MSXFZWOLSA-N 0 0 453.365 7.486 50 30 JKEARN COc1ccccc1C=CC=C1Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O ZINC000002424836 554200458 /nfs/dbraw/zinc/20/04/58/554200458.db2.gz AWKGEIVJHAKAPW-JEVXNXMJSA-N 0 0 491.337 5.892 50 30 JKEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2cccs2)c(=O)n1CCC1=CCCCC1 ZINC000002425877 554201216 /nfs/dbraw/zinc/20/12/16/554201216.db2.gz POYNKVZSPMBWHH-JVWAILMASA-N 0 0 468.586 5.437 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000002433303 554206154 /nfs/dbraw/zinc/20/61/54/554206154.db2.gz VHABCQBDWINXCA-UHFFFAOYSA-N 0 0 490.405 6.017 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000002435731 554207438 /nfs/dbraw/zinc/20/74/38/554207438.db2.gz IUNQIMHOTDQJPI-JOCHJYFZSA-N 0 0 458.539 5.489 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc21 ZINC000002437555 554208344 /nfs/dbraw/zinc/20/83/44/554208344.db2.gz OWNVIPVYNCLNOZ-UHFFFAOYSA-N 0 0 470.495 6.302 50 30 JKEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)c1 ZINC000002438929 554208701 /nfs/dbraw/zinc/20/87/01/554208701.db2.gz BGXWHGVOTJNTDY-CCVNUDIWSA-N 0 0 454.921 5.263 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c1=O ZINC000002440370 554209584 /nfs/dbraw/zinc/20/95/84/554209584.db2.gz WXPUQKFSAKEICA-UHFFFAOYSA-N 0 0 469.589 5.630 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002440164 554209613 /nfs/dbraw/zinc/20/96/13/554209613.db2.gz XEAQVCQHLIQUQE-UHFFFAOYSA-N 0 0 469.589 5.630 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1 ZINC000002443344 554211142 /nfs/dbraw/zinc/21/11/42/554211142.db2.gz KVGAOWYAMNFHEW-UHFFFAOYSA-N 0 0 463.788 5.278 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(Br)c(C)c2)c2nc3ccccc3nc21 ZINC000002445597 554212699 /nfs/dbraw/zinc/21/26/99/554212699.db2.gz DRMUUWJFYOUZCC-UHFFFAOYSA-N 0 0 494.437 5.927 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccc(C)c1 ZINC000002447014 554214315 /nfs/dbraw/zinc/21/43/15/554214315.db2.gz ZLXYFUXQSOFIEL-UHFFFAOYSA-N 0 0 466.916 5.843 50 30 JKEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000002447222 554214643 /nfs/dbraw/zinc/21/46/43/554214643.db2.gz YIFPBXUBCFDGQZ-UHFFFAOYSA-N 0 0 463.390 5.389 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccc(C)c1 ZINC000002449157 554216491 /nfs/dbraw/zinc/21/64/91/554216491.db2.gz SATBJHWMSLTIAU-UHFFFAOYSA-N 0 0 457.397 5.241 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccc(C)c1 ZINC000002450932 554218248 /nfs/dbraw/zinc/21/82/48/554218248.db2.gz QWYCPZVMRJZGQW-UHFFFAOYSA-N 0 0 456.571 5.963 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002452073 554218862 /nfs/dbraw/zinc/21/88/62/554218862.db2.gz FUIQSNQPUSHXPH-UHFFFAOYSA-N 0 0 462.663 6.502 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000002452205 554219198 /nfs/dbraw/zinc/21/91/98/554219198.db2.gz DPKVTBBHEXFFHI-RUZDIDTESA-N 0 0 464.974 5.781 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1 ZINC000002454062 554221093 /nfs/dbraw/zinc/22/10/93/554221093.db2.gz ZYJZFPOKIUDJOT-UHFFFAOYSA-N 0 0 452.889 5.534 50 30 JKEARN C=CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 ZINC000002482240 554226064 /nfs/dbraw/zinc/22/60/64/554226064.db2.gz DXGOTHSNPQZHJF-UHFFFAOYSA-N 0 0 454.010 6.220 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3nc(-c3ccco3)cc4C(F)(F)F)sc2C1 ZINC000002493558 554227558 /nfs/dbraw/zinc/22/75/58/554227558.db2.gz MOYQKDICGOWFNZ-LLVKDONJSA-N 0 0 471.464 5.318 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc(Br)cc2)o1 ZINC000002497289 554228617 /nfs/dbraw/zinc/22/86/17/554228617.db2.gz ORLQBRGJZXFLQP-MUUNZHRXSA-N 0 0 498.420 8.172 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000002502083 554229627 /nfs/dbraw/zinc/22/96/27/554229627.db2.gz GAWZTNWXELLWBQ-XMMPIXPASA-N 0 0 474.944 5.387 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000002501872 554229642 /nfs/dbraw/zinc/22/96/42/554229642.db2.gz IIYJCWYEXFYHGP-NRFANRHFSA-N 0 0 477.586 5.326 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Cl)c2)SC1=S ZINC000002508814 554231567 /nfs/dbraw/zinc/23/15/67/554231567.db2.gz WQUOTTBSPRMISQ-MOSHPQCFSA-N 0 0 468.003 5.589 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2cccs2)cc1 ZINC000002509664 554231773 /nfs/dbraw/zinc/23/17/73/554231773.db2.gz WWUUXIMMSIMKAU-DWXRJYCRSA-N 0 0 471.582 5.152 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000002531497 554232901 /nfs/dbraw/zinc/23/29/01/554232901.db2.gz RUXPYVUWWRQFPI-JVWAILMASA-N 0 0 478.957 5.333 50 30 JKEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000002530362 554232940 /nfs/dbraw/zinc/23/29/40/554232940.db2.gz NWVCXNDETIYCQL-AFUMVMLFSA-N 0 0 479.385 5.284 50 30 JKEARN CCOc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccccc1 ZINC000002542595 554234054 /nfs/dbraw/zinc/23/40/54/554234054.db2.gz VYWVPJMOAVVPCH-MFKUBSTISA-N 0 0 453.951 5.278 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000002542590 554234098 /nfs/dbraw/zinc/23/40/98/554234098.db2.gz UNIJLKSPDJGLLR-RWPZCVJISA-N 0 0 494.403 6.686 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000002542930 554234110 /nfs/dbraw/zinc/23/41/10/554234110.db2.gz MMTPWRJJOBTSAU-MFKUBSTISA-N 0 0 498.402 5.388 50 30 JKEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OC)cc1 ZINC000002542743 554234123 /nfs/dbraw/zinc/23/41/23/554234123.db2.gz GJFSVYREVFMBON-YZSQISJMSA-N 0 0 463.559 5.024 50 30 JKEARN CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002542678 554234132 /nfs/dbraw/zinc/23/41/32/554234132.db2.gz AKEUWRMUNFBKMN-VULFUBBASA-N 0 0 488.396 5.932 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(Cl)c2)c1 ZINC000002542894 554234135 /nfs/dbraw/zinc/23/41/35/554234135.db2.gz HBRXOFLVYIQANP-LQKURTRISA-N 0 0 473.985 6.341 50 30 JKEARN CCOc1cc(/C=N/NC(=S)Nc2ccc(OC)cc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002543847 554234391 /nfs/dbraw/zinc/23/43/91/554234391.db2.gz YEUJJAMKQVFGGC-CVKSISIWSA-N 0 0 483.977 5.287 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(Cl)c2)cc1 ZINC000002543263 554234410 /nfs/dbraw/zinc/23/44/10/554234410.db2.gz XVQBYFCEGRYMNL-LQKURTRISA-N 0 0 473.985 6.341 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccccc1Cl ZINC000002543261 554234464 /nfs/dbraw/zinc/23/44/64/554234464.db2.gz YFCRSZHZPRSIBT-AFUMVMLFSA-N 0 0 453.951 5.197 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(C)c2)cc1OC ZINC000002543832 554234514 /nfs/dbraw/zinc/23/45/14/554234514.db2.gz AWKJMQRGFBXQEI-STBIYBPSSA-N 0 0 499.592 5.705 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(C)c2)cc1 ZINC000002544487 554234743 /nfs/dbraw/zinc/23/47/43/554234743.db2.gz PSHSVPMZDDAOSO-OGLMXYFKSA-N 0 0 469.566 5.697 50 30 JKEARN N#C[C@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1 ZINC000002549045 554235318 /nfs/dbraw/zinc/23/53/18/554235318.db2.gz WMXDSMZMGNUBCW-PKTZIBPZSA-N 0 0 478.806 8.464 50 30 JKEARN N#C[C@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1 ZINC000002549044 554235367 /nfs/dbraw/zinc/23/53/67/554235367.db2.gz QOGYSOYZVWRIPP-CLJLJLNGSA-N 0 0 488.812 7.920 50 30 JKEARN CCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc21 ZINC000002578181 554237310 /nfs/dbraw/zinc/23/73/10/554237310.db2.gz ZGWMWQYEDLNKSW-UHFFFAOYSA-N 0 0 456.380 6.800 50 30 JKEARN O=C(Nc1csnc1-c1c(Cl)cccc1Cl)O/N=C/c1c(Cl)cccc1Cl ZINC000002581895 554237589 /nfs/dbraw/zinc/23/75/89/554237589.db2.gz LZACBVQXZLISMB-QPJQQBGISA-N 0 0 461.157 7.006 50 30 JKEARN O=C(O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1)c1cc(Cl)nc(Cl)c1 ZINC000002581926 554237636 /nfs/dbraw/zinc/23/76/36/554237636.db2.gz RAIXIVCKJURNDY-NUGSKGIGSA-N 0 0 453.738 5.315 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000002598225 554240162 /nfs/dbraw/zinc/24/01/62/554240162.db2.gz FVMXPUJLVRCDOH-QHCPKHFHSA-N 0 0 498.501 5.677 50 30 JKEARN CC(=O)C1=C(c2ccc(Cl)cc2)N(c2ccccc2)C(=S)N[C@H]1c1ccc(Cl)cc1 ZINC000002616100 554240991 /nfs/dbraw/zinc/24/09/91/554240991.db2.gz LLRXGUBTVYMDAW-QFIPXVFZSA-N 0 0 453.394 6.430 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)c1ccc(F)cc1 ZINC000002617652 554242197 /nfs/dbraw/zinc/24/21/97/554242197.db2.gz ISNOIMDFXHMULA-UHFFFAOYSA-N 0 0 493.514 5.391 50 30 JKEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 ZINC000002620297 554244817 /nfs/dbraw/zinc/24/48/17/554244817.db2.gz JIQUMQJWCRNSIK-JOCHJYFZSA-N 0 0 480.465 5.904 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 ZINC000002624252 554248232 /nfs/dbraw/zinc/24/82/32/554248232.db2.gz VNLVSDAHONOLDM-UHFFFAOYSA-N 0 0 489.000 5.387 50 30 JKEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cc(-c3cccc4ccccc43)nc3ccccc32)c1C ZINC000002626832 554250337 /nfs/dbraw/zinc/25/03/37/554250337.db2.gz JUUYHSCORHJSHE-UHFFFAOYSA-N 0 0 474.560 6.699 50 30 JKEARN N#Cc1c2[nH]c3ccccc3n2c(=O)cc1CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 ZINC000002629489 554252092 /nfs/dbraw/zinc/25/20/92/554252092.db2.gz VEIXPUXYKSRVCU-UHFFFAOYSA-N 0 0 492.539 5.332 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2scc(-c3ccco3)c2c1=O ZINC000002634129 554255035 /nfs/dbraw/zinc/25/50/35/554255035.db2.gz DKQLDZKBLXJCQD-MRXNPFEDSA-N 0 0 497.642 5.505 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2ccc(Cl)cc2)cc1Cl ZINC000002640252 554259663 /nfs/dbraw/zinc/25/96/63/554259663.db2.gz RDIIEOBRDFEQGI-HSZRJFAPSA-N 0 0 488.444 5.696 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccnc3)n1-c1ccccc1F)CCCC2 ZINC000002642571 554261203 /nfs/dbraw/zinc/26/12/03/554261203.db2.gz 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CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(F)c2)NC(=S)N1c1ccc(F)c(Cl)c1 ZINC000002664132 554277093 /nfs/dbraw/zinc/27/70/93/554277093.db2.gz MQXYPSFSJKUWPU-QFIPXVFZSA-N 0 0 454.929 6.211 50 30 JKEARN CCN(CC)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(SC(F)F)cc3)S2)cc1 ZINC000002669080 554279343 /nfs/dbraw/zinc/27/93/43/554279343.db2.gz OHJCXSSYPWUEQL-CPUXBYDOSA-N 0 0 462.591 5.012 50 30 JKEARN O=C1N/C(=N\N=C\c2c(O)ccc3ccccc32)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000002669084 554279384 /nfs/dbraw/zinc/27/93/84/554279384.db2.gz ZMEMPRRFEYAFJN-QZUPYORJSA-N 0 0 457.527 5.024 50 30 JKEARN C=CCn1c(SCCOc2cccc(OC)c2)nc2sc(-c3ccccc3)cc2c1=O ZINC000002679208 554281225 /nfs/dbraw/zinc/28/12/25/554281225.db2.gz DELVZUFVGOGSRH-UHFFFAOYSA-N 0 0 450.585 5.491 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2scc(-c3cccs3)c2c1=O ZINC000002679401 554281566 /nfs/dbraw/zinc/28/15/66/554281566.db2.gz HMHIXIWQEBDILG-UHFFFAOYSA-N 0 0 483.640 5.502 50 30 JKEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2C1=O 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CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000002775879 554339487 /nfs/dbraw/zinc/33/94/87/554339487.db2.gz QCBVFVUXVRXABN-RUZDIDTESA-N 0 0 465.546 5.034 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F ZINC000002776100 554339562 /nfs/dbraw/zinc/33/95/62/554339562.db2.gz DYULDBTVRKHHRN-UQBPGWFLSA-N 0 0 465.590 5.484 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 ZINC000002776528 554339721 /nfs/dbraw/zinc/33/97/21/554339721.db2.gz DEZHYQWJMJRXND-QHCPKHFHSA-N 0 0 471.475 5.296 50 30 JKEARN N#Cc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N ZINC000002776351 554339790 /nfs/dbraw/zinc/33/97/90/554339790.db2.gz BVNNROQJDXAFOS-UHFFFAOYSA-N 0 0 466.456 5.989 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 ZINC000002776527 554339845 /nfs/dbraw/zinc/33/98/45/554339845.db2.gz DEZHYQWJMJRXND-HSZRJFAPSA-N 0 0 471.475 5.296 50 30 JKEARN 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CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C ZINC000002789000 554345497 /nfs/dbraw/zinc/34/54/97/554345497.db2.gz FDSXDIZMEXLAPA-AREMUKBSSA-N 0 0 480.004 6.067 50 30 JKEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 ZINC000002789843 554346071 /nfs/dbraw/zinc/34/60/71/554346071.db2.gz CFSSHYQIAKVTEM-GEVRCRHISA-N 0 0 467.712 5.952 50 30 JKEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(F)c(Cl)c1 ZINC000002791053 554346477 /nfs/dbraw/zinc/34/64/77/554346477.db2.gz XEUBYGVIKDXSMA-PGGKNCGUSA-N 0 0 456.877 5.200 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4nc(C(F)F)cc(C(F)F)n4n3)sc2C1 ZINC000002791118 554346741 /nfs/dbraw/zinc/34/67/41/554346741.db2.gz CWVQHLSLCOPHCF-SNVBAGLBSA-N 0 0 479.503 5.941 50 30 JKEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002792825 554348294 /nfs/dbraw/zinc/34/82/94/554348294.db2.gz DWAMXDDWZNNXEQ-HSZRJFAPSA-N 0 0 452.551 5.465 50 30 JKEARN COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2n1 ZINC000002793534 554349181 /nfs/dbraw/zinc/34/91/81/554349181.db2.gz KMSZPWMXAQMCLC-UHFFFAOYSA-N 0 0 479.512 5.407 50 30 JKEARN COc1cccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2)c1 ZINC000002793639 554349251 /nfs/dbraw/zinc/34/92/51/554349251.db2.gz GXOQYEZOEOVKNC-FQEVSTJZSA-N 0 0 474.626 6.611 50 30 JKEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1 ZINC000002796624 554350742 /nfs/dbraw/zinc/35/07/42/554350742.db2.gz SNXQQBHSRIUNPI-NRFANRHFSA-N 0 0 475.402 5.205 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002801483 554353344 /nfs/dbraw/zinc/35/33/44/554353344.db2.gz MTRQDPBTYNUEOB-JIPXPUAJSA-N 0 0 476.016 6.578 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000002801314 554353364 /nfs/dbraw/zinc/35/33/64/554353364.db2.gz YNJNIHHCBSBPQD-AREMUKBSSA-N 0 0 475.585 5.441 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000002806033 554356768 /nfs/dbraw/zinc/35/67/68/554356768.db2.gz IDGRTRSFAZCIQN-MZNJEOGPSA-N 0 0 499.654 5.120 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000002814047 554361809 /nfs/dbraw/zinc/36/18/09/554361809.db2.gz PVSOIZUEMIXTIA-WQRHYEAKSA-N 0 0 450.343 6.198 50 30 JKEARN COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(O)c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000002818077 554363182 /nfs/dbraw/zinc/36/31/82/554363182.db2.gz GDTWXQXIAKQZQF-UHFFFAOYSA-N 0 0 488.024 5.386 50 30 JKEARN O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 ZINC000002824029 554365457 /nfs/dbraw/zinc/36/54/57/554365457.db2.gz YJXCEXIAWIPXRC-STZFKDTASA-N 0 0 496.451 6.932 50 30 JKEARN Cc1c(C)c([N+](=O)[O-])ccc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 ZINC000002829889 554367792 /nfs/dbraw/zinc/36/77/92/554367792.db2.gz ZJWNSLQOYPTYJI-PMERELPUSA-N 0 0 492.575 7.934 50 30 JKEARN COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(Br)c1OC(C)=O ZINC000002834666 554368748 /nfs/dbraw/zinc/36/87/48/554368748.db2.gz RJGOLHINCFONTO-SXGWCWSVSA-N 0 0 478.389 5.287 50 30 JKEARN O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cc(Cl)ccc1OCc1ccccc1 ZINC000002833884 554368834 /nfs/dbraw/zinc/36/88/34/554368834.db2.gz PGHCBKBIYFDEBI-BKUYFWCQSA-N 0 0 455.366 6.464 50 30 JKEARN COc1ccc(I)cc1/C=C1\N=C(SCc2ccccc2)SC1=O ZINC000002834916 554369056 /nfs/dbraw/zinc/36/90/56/554369056.db2.gz UEAFFZYFMBGLGU-GDNBJRDFSA-N 0 0 467.353 5.204 50 30 JKEARN CC(C)c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(C(C)C)cc4)cc3)cc2)cc1 ZINC000002839329 554371817 /nfs/dbraw/zinc/37/18/17/554371817.db2.gz MPNWOIROIRAJHS-RSVUCGLWSA-N 0 0 458.649 9.025 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1 ZINC000002841494 554373349 /nfs/dbraw/zinc/37/33/49/554373349.db2.gz PHUMXRXYEVVIJT-SSEXGKCCSA-N 0 0 475.544 6.741 50 30 JKEARN N#Cc1ccc(NC(=O)c2ccc(Oc3cc(Oc4cccc(Cl)c4)cc([N+](=O)[O-])c3)cc2)cc1 ZINC000002843118 554374304 /nfs/dbraw/zinc/37/43/04/554374304.db2.gz ZHQSLCGBDUQMCY-UHFFFAOYSA-N 0 0 485.883 6.957 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000002844359 554375114 /nfs/dbraw/zinc/37/51/14/554375114.db2.gz XUUHUZHEKIAJOS-CCLHPLFOSA-N 0 0 483.520 5.113 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2cccc(F)c2)cc1 ZINC000002844419 554375118 /nfs/dbraw/zinc/37/51/18/554375118.db2.gz SNESJKGIEDORGI-HRFSGMKKSA-N 0 0 487.527 5.532 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000002844553 554375140 /nfs/dbraw/zinc/37/51/40/554375140.db2.gz FELMNAXECXXPQZ-CLOONOSVSA-N 0 0 465.590 5.861 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000002845076 554375443 /nfs/dbraw/zinc/37/54/43/554375443.db2.gz ZIXWZEJLTGVUDZ-HRFSGMKKSA-N 0 0 473.569 5.992 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(Br)ccc3Cl)sc2C1 ZINC000002845090 554375461 /nfs/dbraw/zinc/37/54/61/554375461.db2.gz HXFDFIWYEMYCQR-LLVKDONJSA-N 0 0 451.817 6.439 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000002845190 554375753 /nfs/dbraw/zinc/37/57/53/554375753.db2.gz UJLJISBNTYLFOK-HJPURHCSSA-N 0 0 473.466 5.769 50 30 JKEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000002847309 554376622 /nfs/dbraw/zinc/37/66/22/554376622.db2.gz VTVIWMGTJCJXEZ-UOSOPFLXSA-N 0 0 464.481 6.595 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2cc(Cl)sc2Cl)nc2sc3c(c2c1=O)CCC3 ZINC000002848359 554377279 /nfs/dbraw/zinc/37/72/79/554377279.db2.gz JOJCVUQYCKJWKX-UHFFFAOYSA-N 0 0 471.456 5.866 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1 ZINC000002850793 554378620 /nfs/dbraw/zinc/37/86/20/554378620.db2.gz WQMRWXVQPJXKOE-VWLOTQADSA-N 0 0 471.940 5.799 50 30 JKEARN O=[N+]([O-])c1ccccc1/C=N/c1ccccc1-c1ccccc1/N=C/c1ccccc1[N+](=O)[O-] ZINC000002854136 554381837 /nfs/dbraw/zinc/38/18/37/554381837.db2.gz UINCXTMEXUOUGT-XUIWWLCJSA-N 0 0 450.454 6.671 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1Cl ZINC000002855540 554382528 /nfs/dbraw/zinc/38/25/28/554382528.db2.gz FFEVTWULRAQJLH-UHFFFAOYSA-N 0 0 468.007 5.639 50 30 JKEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br ZINC000002861411 554387978 /nfs/dbraw/zinc/38/79/78/554387978.db2.gz NXLIEWDANUHBKH-UHFFFAOYSA-N 0 0 471.424 5.165 50 30 JKEARN COc1cccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)c1O ZINC000002861566 554388185 /nfs/dbraw/zinc/38/81/85/554388185.db2.gz QFSPJQWOUSJQCJ-UHFFFAOYSA-N 0 0 483.486 6.038 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCOc1ccccc1 ZINC000002865490 554391256 /nfs/dbraw/zinc/39/12/56/554391256.db2.gz AEEABPQYWFYAEZ-JOCHJYFZSA-N 0 0 453.369 6.755 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1c(F)cccc1Cl ZINC000002865372 554391260 /nfs/dbraw/zinc/39/12/60/554391260.db2.gz WQRITZGANVCGCL-GOSISDBHSA-N 0 0 461.751 6.931 50 30 JKEARN CCOc1ccc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)cc1OCC ZINC000002865420 554391264 /nfs/dbraw/zinc/39/12/64/554391264.db2.gz VFUXQNWYZLKKOA-NRFANRHFSA-N 0 0 483.395 7.007 50 30 JKEARN C=CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000002866542 554392052 /nfs/dbraw/zinc/39/20/52/554392052.db2.gz YZBMMCWCTBMDMG-DEOSSOPVSA-N 0 0 457.913 5.757 50 30 JKEARN CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1 ZINC000002871511 554396005 /nfs/dbraw/zinc/39/60/05/554396005.db2.gz RSDQJNNNMCHOBE-SANMLTNESA-N 0 0 484.518 5.065 50 30 JKEARN CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc1 ZINC000002871512 554396047 /nfs/dbraw/zinc/39/60/47/554396047.db2.gz RSDQJNNNMCHOBE-AREMUKBSSA-N 0 0 484.518 5.065 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n1)CCC2 ZINC000002873250 554396610 /nfs/dbraw/zinc/39/66/10/554396610.db2.gz UZCIDNATYKQSNZ-UHFFFAOYSA-N 0 0 475.933 5.420 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1C#N ZINC000002875485 554398128 /nfs/dbraw/zinc/39/81/28/554398128.db2.gz NZMONLGVAHWSEI-ZWKOTPCHSA-N 0 0 459.497 5.600 50 30 JKEARN COc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OCc1ccccc1 ZINC000002878268 554400022 /nfs/dbraw/zinc/40/00/22/554400022.db2.gz AAFLQNXVYPTKKY-DHDCSXOGSA-N 0 0 497.379 5.212 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1-2 ZINC000002878460 554400249 /nfs/dbraw/zinc/40/02/49/554400249.db2.gz NZJMGUKYLKOSGI-DEOSSOPVSA-N 0 0 454.555 5.899 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OCc1ccccc1)Nc1ccccc1-2 ZINC000002878385 554400270 /nfs/dbraw/zinc/40/02/70/554400270.db2.gz ZJSFGYUBNSSZCL-RUZDIDTESA-N 0 0 484.581 5.907 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1-2 ZINC000002878341 554400278 /nfs/dbraw/zinc/40/02/78/554400278.db2.gz VUCGRVFJUOFNES-XMMPIXPASA-N 0 0 454.555 5.899 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc(Br)c3)o1)Nc1ccccc1-2 ZINC000002878400 554400281 /nfs/dbraw/zinc/40/02/81/554400281.db2.gz IYOLJTLRUYSYEG-NRFANRHFSA-N 0 0 493.386 6.342 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 ZINC000002881111 554402978 /nfs/dbraw/zinc/40/29/78/554402978.db2.gz CHNGUGXUXZJFRW-SSOJOUAXSA-N 0 0 479.960 5.382 50 30 JKEARN C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2cc(Cl)ccc2o1 ZINC000002881584 554403931 /nfs/dbraw/zinc/40/39/31/554403931.db2.gz PDIFPXRPXVUFMT-UHFFFAOYSA-N 0 0 454.895 5.414 50 30 JKEARN C=CCN(c1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1)S(C)(=O)=O ZINC000002882075 554404212 /nfs/dbraw/zinc/40/42/12/554404212.db2.gz JLSVWYRATTUEDI-UHFFFAOYSA-N 0 0 452.601 5.183 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3)c(-c3ccccc3)n1)CCCC2 ZINC000002883730 554405213 /nfs/dbraw/zinc/40/52/13/554405213.db2.gz JFPPJXJPYUMODP-UHFFFAOYSA-N 0 0 483.622 5.748 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cnn3c2nc(-c2ccc(C)cc2)cc3C(F)F)c1C#N ZINC000002883785 554405293 /nfs/dbraw/zinc/40/52/93/554405293.db2.gz LIKSBXPCILJYKS-UHFFFAOYSA-N 0 0 451.502 5.699 50 30 JKEARN COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCc1ccccc1 ZINC000002885050 554406005 /nfs/dbraw/zinc/40/60/05/554406005.db2.gz PNLJFLGRORSHEG-XMMPIXPASA-N 0 0 462.933 5.282 50 30 JKEARN O=C1c2ccc(OCc3ccc(Br)cc3)cc2O/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000002887446 554407033 /nfs/dbraw/zinc/40/70/33/554407033.db2.gz HVPSZZDTKLUWBJ-NHDPSOOVSA-N 0 0 452.260 5.553 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(C(C)(C)C)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000002888954 554407659 /nfs/dbraw/zinc/40/76/59/554407659.db2.gz XAATUVPRISIEIK-UHFFFAOYSA-N 0 0 492.641 6.723 50 30 JKEARN Cc1cc(-c2ccc(/N=C/c3ccc([N+](=O)[O-])s3)c(C)c2)ccc1/N=C/c1ccc([N+](=O)[O-])s1 ZINC000002895074 554409298 /nfs/dbraw/zinc/40/92/98/554409298.db2.gz ACLIGSVEKOWTHS-BKHCZYBLSA-N 0 0 490.566 7.411 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)SC1=S ZINC000002892642 554409430 /nfs/dbraw/zinc/40/94/30/554409430.db2.gz CLBVIAUSBOZPJC-VXLYETTFSA-N 0 0 466.411 5.968 50 30 JKEARN Fc1c(F)c(Oc2cccc(OC[C@H]3CO3)c2)c(F)c(F)c1Oc1cccc(OC[C@H]2CO2)c1 ZINC000002923967 554411027 /nfs/dbraw/zinc/41/10/27/554411027.db2.gz XXKNNDIRQMPHHC-ROUUACIJSA-N 0 0 478.394 5.383 50 30 JKEARN N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1 ZINC000002964607 554413789 /nfs/dbraw/zinc/41/37/89/554413789.db2.gz HUULVFQJMDQUPF-UHFFFAOYSA-N 0 0 475.504 5.500 50 30 aggregator JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000002981008 554417825 /nfs/dbraw/zinc/41/78/25/554417825.db2.gz JGYOOFZCXSTRRS-FQEVSTJZSA-N 0 0 478.998 5.149 50 30 JKEARN C=CCc1ccc(OCCOc2ccccc2-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(OC)c1 ZINC000002991347 554421017 /nfs/dbraw/zinc/42/10/17/554421017.db2.gz LEDTWMRIGWXWAG-UHFFFAOYSA-N 0 0 488.609 5.725 50 30 JKEARN Cc1ccc(N2C(=S)N=C(Nc3c(C)cccc3C)[C@]2(C)Cc2ccccc2)c(Br)c1 ZINC000003108733 554426076 /nfs/dbraw/zinc/42/60/76/554426076.db2.gz VMJGKHJHDALNPT-SANMLTNESA-N 0 0 492.486 7.212 50 30 JKEARN FC(F)(c1cc(-c2ccccc2)n[nH]1)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1 ZINC000003144960 554427239 /nfs/dbraw/zinc/42/72/39/554427239.db2.gz NXUBSRHLSQXTSQ-UHFFFAOYSA-N 0 0 486.366 6.621 50 30 JKEARN N#Cc1ccc(-c2csc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)n2)cc1 ZINC000003181757 554428630 /nfs/dbraw/zinc/42/86/30/554428630.db2.gz NRVPHZFZUDROOF-UHFFFAOYSA-N 0 0 467.490 7.399 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000003208957 554431097 /nfs/dbraw/zinc/43/10/97/554431097.db2.gz QIRWFVOSDBEAIQ-VWLOTQADSA-N 0 0 461.558 5.051 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)c(Cl)c2)c1 ZINC000003221429 554432797 /nfs/dbraw/zinc/43/27/97/554432797.db2.gz XEELXEDVSOADOZ-UHFFFAOYSA-N 0 0 481.368 5.239 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 ZINC000003230115 554434311 /nfs/dbraw/zinc/43/43/11/554434311.db2.gz CBRIEGRKTOCMBS-UHFFFAOYSA-N 0 0 471.365 5.953 50 30 JKEARN Cc1cc(C)cc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(Br)cc2)c1 ZINC000003274506 554440817 /nfs/dbraw/zinc/44/08/17/554440817.db2.gz XYUXARDSLXJSND-UHFFFAOYSA-N 0 0 475.415 6.478 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccc3OCc3ccc(F)cc3)sc2C1 ZINC000003291008 554444396 /nfs/dbraw/zinc/44/43/96/554444396.db2.gz FNRBAKFYNPXMEM-INIZCTEOSA-N 0 0 478.545 5.258 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)c1 ZINC000003301310 554447122 /nfs/dbraw/zinc/44/71/22/554447122.db2.gz ABJJCLLTMGZHRG-UHFFFAOYSA-N 0 0 496.434 5.815 50 30 JKEARN CCOC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000003301523 554447399 /nfs/dbraw/zinc/44/73/99/554447399.db2.gz ONDHECCLVJDSMI-UHFFFAOYSA-N 0 0 494.594 5.360 50 30 JKEARN Cc1c2cc(Br)ccc2oc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003318288 554450275 /nfs/dbraw/zinc/45/02/75/554450275.db2.gz SJQRYSKFAJSVJI-UHFFFAOYSA-N 0 0 473.348 5.111 50 30 JKEARN CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sc3c(c2c1=O)CCC3 ZINC000003317583 554450327 /nfs/dbraw/zinc/45/03/27/554450327.db2.gz FHDKASYITJMGKU-UHFFFAOYSA-N 0 0 498.699 5.290 50 30 JKEARN Cc1nc2nc(N3CCCCC3)c(C#N)c3c4c([nH]c(n1)c23)N(c1ccc(C(C)C)cc1)C(=O)C4 ZINC000003319707 554450617 /nfs/dbraw/zinc/45/06/17/554450617.db2.gz GRGMIIGOVWTCEB-UHFFFAOYSA-N 0 0 465.561 5.021 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1oc3ccccc3c1CSC1CCCCC1)CCCC2 ZINC000003324122 554451648 /nfs/dbraw/zinc/45/16/48/554451648.db2.gz QNSJQWOOBFEPQF-UHFFFAOYSA-N 0 0 450.629 7.063 50 30 JKEARN Cc1nc2nc(N3CCCCCC3)c(C#N)c3c4c([nH]c(n1)c23)N(c1ccc2ccccc2c1)C(=O)C4 ZINC000003329618 554452766 /nfs/dbraw/zinc/45/27/66/554452766.db2.gz UBNHSUDDUPBCLB-UHFFFAOYSA-N 0 0 487.567 5.441 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000003334699 554453381 /nfs/dbraw/zinc/45/33/81/554453381.db2.gz MXRVVUCWPCNEBX-UHFFFAOYSA-N 0 0 457.946 5.461 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nn(-c4ccc(Cl)cc4)c(=S)s3)sc2C1 ZINC000003334292 554453428 /nfs/dbraw/zinc/45/34/28/554453428.db2.gz HSYPNYNIYYRLLF-LLVKDONJSA-N 0 0 493.104 6.105 50 30 JKEARN COc1cccc(NC(=O)[C@H](OC(=O)c2ccccc2Sc2ccccc2C#N)c2ccccc2)c1 ZINC000003336630 554453665 /nfs/dbraw/zinc/45/36/65/554453665.db2.gz YUTYNKYESRAOQY-HHHXNRCGSA-N 0 0 494.572 6.255 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000003340798 554454489 /nfs/dbraw/zinc/45/44/89/554454489.db2.gz FYWXOPQNXZWWRX-NHDPSOOVSA-N 0 0 469.299 5.727 50 30 JKEARN Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2cccc(Cl)c2)c1 ZINC000003348978 554455887 /nfs/dbraw/zinc/45/58/87/554455887.db2.gz HPADDYKXNNUKMX-UHFFFAOYSA-N 0 0 473.989 5.807 50 30 JKEARN N#Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccc(F)c(Cl)c2)cc1 ZINC000003353605 554457295 /nfs/dbraw/zinc/45/72/95/554457295.db2.gz UBUCWNIRYSHFRF-UHFFFAOYSA-N 0 0 489.790 7.198 50 30 JKEARN Cc1c2ccc3ccccc3c2oc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000003361200 554458576 /nfs/dbraw/zinc/45/85/76/554458576.db2.gz DKLYRFKLMVFUSM-CQSZACIVSA-N 0 0 458.539 5.748 50 30 JKEARN Cc1ccccc1N1C(=O)c2ccccc2C(Cc2ccc(C#N)cc2)(Cc2ccc(C#N)cc2)C1=O ZINC000003362207 554458905 /nfs/dbraw/zinc/45/89/05/554458905.db2.gz YFQCUVZTSFYSOT-UHFFFAOYSA-N 0 0 481.555 5.649 50 30 JKEARN N#Cc1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1 ZINC000003371150 554459850 /nfs/dbraw/zinc/45/98/50/554459850.db2.gz XFHXUOUMVXVVOX-NTCAYCPXSA-N 0 0 488.503 5.352 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000003656970 554469248 /nfs/dbraw/zinc/46/92/48/554469248.db2.gz VIDLPUDZFFRYSQ-ISJGIBHGSA-N 0 0 453.904 5.763 50 30 JKEARN O=C(Nc1ccccc1)c1c2c(sc1/N=C\c1c3ccccc3[nH]c1-c1ccccc1)CCCC2 ZINC000003772455 554470571 /nfs/dbraw/zinc/47/05/71/554470571.db2.gz WYAOMYCFZGLFSR-DXJNIWACSA-N 0 0 475.617 7.778 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccccc3)cs2)ccc1OCc1ccc(Cl)cc1Cl ZINC000003961683 554471938 /nfs/dbraw/zinc/47/19/38/554471938.db2.gz WUPORFWIMRSDHU-UHFFFAOYSA-N 0 0 484.408 7.151 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)c(C)c1 ZINC000004089350 554472589 /nfs/dbraw/zinc/47/25/89/554472589.db2.gz BNTXZZBUWGYQBU-GZCDXWOBSA-N 0 0 471.651 6.520 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1CCc1ccccc1 ZINC000004089327 554472592 /nfs/dbraw/zinc/47/25/92/554472592.db2.gz CVPXXMSMLHQSIX-SCMILFJUSA-N 0 0 457.624 6.212 50 30 JKEARN C[C@@H](/N=C1/S/C(=C2\Sc3ccccc3N2C)C(=O)N1CCc1ccccc1)c1ccccc1 ZINC000004089359 554472641 /nfs/dbraw/zinc/47/26/41/554472641.db2.gz UHAOVPMVIBWNMA-PBGZTUHPSA-N 0 0 471.651 6.333 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1CCc1ccccc1 ZINC000004089401 554472791 /nfs/dbraw/zinc/47/27/91/554472791.db2.gz FUTSXVGHDMOCOV-CNPBBGJZSA-N 0 0 492.069 6.865 50 30 JKEARN CC(=O)c1cccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)c1 ZINC000004089368 554472837 /nfs/dbraw/zinc/47/28/37/554472837.db2.gz MGRWKHBELDXIOH-GZCDXWOBSA-N 0 0 485.634 6.106 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2ccc(O)cc2)N(CCc2ccccc2)C1=O ZINC000004091138 554473221 /nfs/dbraw/zinc/47/32/21/554473221.db2.gz YBLYZVIPKGZMHV-SMTACHQSSA-N 0 0 494.041 6.262 50 30 JKEARN N#C[C@H](c1cccc(Cl)c1)[C@@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000004546946 554478445 /nfs/dbraw/zinc/47/84/45/554478445.db2.gz UGOKGNOHVCNHEW-FCHUYYIVSA-N 0 0 473.197 7.420 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4C)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004793315 554480453 /nfs/dbraw/zinc/48/04/53/554480453.db2.gz ZLYMCYYVTYYNKY-JOCHJYFZSA-N 0 0 471.626 5.880 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4cccc(F)c4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004793440 554480480 /nfs/dbraw/zinc/48/04/80/554480480.db2.gz DRSFEPIAAUWXOR-NRFANRHFSA-N 0 0 475.589 6.123 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCC2=CCCCC2)c1Cc1ccc(Cl)cc1 ZINC000005354636 554488925 /nfs/dbraw/zinc/48/89/25/554488925.db2.gz VRVDXCNPBSWFDD-UHFFFAOYSA-N 0 0 455.005 7.214 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(Nc2cc(Cl)c(Cl)cc2Cl)c1Cc1ccccc1 ZINC000005351315 554488943 /nfs/dbraw/zinc/48/89/43/554488943.db2.gz GLDGTWOYWNDOKZ-UHFFFAOYSA-N 0 0 491.809 7.962 50 30 JKEARN CC1=Nc2nc3ccccc3n2[C@@H](c2ccc(N(C)c3ccccc3)cc2)C1C(=O)c1ccccc1 ZINC000005918277 554495765 /nfs/dbraw/zinc/49/57/65/554495765.db2.gz IDLADDIHYXDLDS-LJAQVGFWSA-N 0 0 470.576 6.976 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000005917235 554495795 /nfs/dbraw/zinc/49/57/95/554495795.db2.gz BADRAHKJPIJWLY-HHHXNRCGSA-N 0 0 479.576 6.551 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000005918738 554496206 /nfs/dbraw/zinc/49/62/06/554496206.db2.gz RDFDYWZONGASSH-PPHZAIPVSA-N 0 0 498.579 5.362 50 30 JKEARN O=C1C=C2C(=N[C@]34CCCC[C@H]3[C@@H](c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 ZINC000005940315 554496570 /nfs/dbraw/zinc/49/65/70/554496570.db2.gz IXGQAFZANVLSEL-JIBXKPLWSA-N 0 0 468.600 6.913 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005928428 554496593 /nfs/dbraw/zinc/49/65/93/554496593.db2.gz XBXUPOQICRGRQC-QHCPKHFHSA-N 0 0 495.714 6.369 50 30 JKEARN CC(C)c1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 ZINC000005945199 554497285 /nfs/dbraw/zinc/49/72/85/554497285.db2.gz SVXPFVJCASEQJZ-UHFFFAOYSA-N 0 0 489.004 5.709 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1 ZINC000005948565 554498270 /nfs/dbraw/zinc/49/82/70/554498270.db2.gz GZSVHCCFHNUWFB-HKBQPEDESA-N 0 0 489.571 7.131 50 30 JKEARN Cc1ccc(Cl)cc1N=C1C=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2C1=O ZINC000006023457 554500243 /nfs/dbraw/zinc/50/02/43/554500243.db2.gz RGTNEHBYTHTZDL-BGABXYSRSA-N 0 0 493.028 6.316 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1ccc(C)cc1Br ZINC000006078572 554503394 /nfs/dbraw/zinc/50/33/94/554503394.db2.gz SHYDRRUSCSXQTP-AONURPCGSA-N 0 0 494.867 6.405 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3C)n2)cc1 ZINC000006090104 554504607 /nfs/dbraw/zinc/50/46/07/554504607.db2.gz DXFNWMHIDIHRFK-UHFFFAOYSA-N 0 0 479.605 6.725 50 30 JKEARN C[C@H](Sc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N)C(=O)Nc1ccccc1 ZINC000006177210 554514710 /nfs/dbraw/zinc/51/47/10/554514710.db2.gz LABCSEJIMGWYDB-SFHVURJKSA-N 0 0 469.997 7.060 50 30 JKEARN CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)C2C3CC4CC(C3)CC2C4)C1 ZINC000006191007 554516789 /nfs/dbraw/zinc/51/67/89/554516789.db2.gz BXYUMAOFJTUEHE-UHFFFAOYSA-N 0 0 455.576 5.903 50 30 JKEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OCc1ccccc1F ZINC000006196171 554518637 /nfs/dbraw/zinc/51/86/37/554518637.db2.gz QWXGJALRFKHUSS-AREMUKBSSA-N 0 0 499.538 5.545 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OCC ZINC000006197142 554519179 /nfs/dbraw/zinc/51/91/79/554519179.db2.gz YOZTWWZWZWAOHR-WINIVTDRSA-N 0 0 491.584 5.027 50 30 JKEARN Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000006245203 554521516 /nfs/dbraw/zinc/52/15/16/554521516.db2.gz PQSNLKNCJAHJBN-LJQANCHMSA-N 0 0 484.024 7.368 50 30 JKEARN Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(F)cc3)cc(-c3ccc(C)cc3)c2C#N)cc1 ZINC000006246542 554522920 /nfs/dbraw/zinc/52/29/20/554522920.db2.gz NMBVFUNBEJCDTC-FQEVSTJZSA-N 0 0 481.596 7.163 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC ZINC000006282473 554525686 /nfs/dbraw/zinc/52/56/86/554525686.db2.gz UGIYBBGEFQMHQR-QFIPXVFZSA-N 0 0 472.522 5.096 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N/c2cccc(Cl)c2Cl)NC1=O ZINC000006288786 554527413 /nfs/dbraw/zinc/52/74/13/554527413.db2.gz ZURRTHHQIGBYKO-ODLFYWEKSA-N 0 0 478.401 5.502 50 30 JKEARN COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1 ZINC000006296736 554528093 /nfs/dbraw/zinc/52/80/93/554528093.db2.gz XEYZNRIUVYNJLO-UTONBFNKSA-N 0 0 486.615 7.269 50 30 JKEARN COc1ccc(-c2c(C#N)c(OCc3ccc(Cl)cc3)nc3c2CCc2ccccc2-3)cc1 ZINC000006296987 554528490 /nfs/dbraw/zinc/52/84/90/554528490.db2.gz JZBSVYFXBMFYLB-UHFFFAOYSA-N 0 0 452.941 6.627 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC ZINC000006355719 554532605 /nfs/dbraw/zinc/53/26/05/554532605.db2.gz KYTDMBKPTOJFEN-QFIPXVFZSA-N 0 0 467.543 5.307 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3cccc(C)c3)cc2)C1=O ZINC000006378662 554532621 /nfs/dbraw/zinc/53/26/21/554532621.db2.gz NKEJSFJHCUDNFF-UQQQWYQISA-N 0 0 485.605 6.426 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(Sc3ccccc3)o2)C1=O ZINC000006388296 554532828 /nfs/dbraw/zinc/53/28/28/554532828.db2.gz YEKRHTVRVGKHBO-LTGZKZEYSA-N 0 0 493.606 6.373 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(Br)s2)C1=O ZINC000006388303 554532863 /nfs/dbraw/zinc/53/28/63/554532863.db2.gz NOWCJJRJUPWGDW-RVDMUPIBSA-N 0 0 480.405 5.453 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OCC)cc2OCC)C1=O ZINC000006388286 554532899 /nfs/dbraw/zinc/53/28/99/554532899.db2.gz OETHRHQQPGNUIF-PXLXIMEGSA-N 0 0 483.586 5.426 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000006406732 554533619 /nfs/dbraw/zinc/53/36/19/554533619.db2.gz ZLZBKDGPYNICKA-OAQYLSRUSA-N 0 0 464.315 5.246 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(C)o2)cc1OC ZINC000006407832 554534235 /nfs/dbraw/zinc/53/42/35/554534235.db2.gz ACBYBEAGYDHYOL-WINIVTDRSA-N 0 0 479.573 5.166 50 30 JKEARN Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N ZINC000006443266 554537525 /nfs/dbraw/zinc/53/75/25/554537525.db2.gz CDUMWBBMPOSXRM-UHFFFAOYSA-N 0 0 467.569 6.774 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3C)n2)cc1 ZINC000006444065 554537959 /nfs/dbraw/zinc/53/79/59/554537959.db2.gz QTMCNLWSDOOKPW-UHFFFAOYSA-N 0 0 465.578 6.335 50 30 JKEARN O=S(=O)(N=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000006456955 554541470 /nfs/dbraw/zinc/54/14/70/554541470.db2.gz LAESJSIXUNYTFL-UHFFFAOYSA-N 0 0 472.847 5.625 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000006458858 554541878 /nfs/dbraw/zinc/54/18/78/554541878.db2.gz KXWUKYHWLDWPND-HXUWFJFHSA-N 0 0 490.339 5.363 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 ZINC000006472056 554543355 /nfs/dbraw/zinc/54/33/55/554543355.db2.gz KPOMMKGGARAFJI-WNMDNWPKSA-N 0 0 483.634 5.635 50 30 JKEARN Clc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl ZINC000006473809 554543658 /nfs/dbraw/zinc/54/36/58/554543658.db2.gz UDJCLKVZSQHEML-AFUMVMLFSA-N 0 0 450.333 6.112 50 30 JKEARN Cc1c([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(=O)n(-c2ccccc2)n1C ZINC000006492085 554546341 /nfs/dbraw/zinc/54/63/41/554546341.db2.gz UZHAWABIFDOECI-AREMUKBSSA-N 0 0 456.590 5.323 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000006600537 554555499 /nfs/dbraw/zinc/55/54/99/554555499.db2.gz LBXVWKCWTXPIGJ-UHFFFAOYSA-N 0 0 495.660 5.816 50 30 JKEARN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=N/NC(=S)NCc3ccccc3)cc2OC)cc1 ZINC000006632039 554557294 /nfs/dbraw/zinc/55/72/94/554557294.db2.gz JEYMXTFWUUCZBZ-JZBVQRJASA-N 0 0 491.657 5.665 50 30 JKEARN CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O ZINC000008101161 554564177 /nfs/dbraw/zinc/56/41/77/554564177.db2.gz AHLBNYSZXLDEJQ-NFGXINMFSA-N 0 0 495.745 6.882 50 30 in-vitro JKEARN N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc(Cl)cc1 ZINC000008382588 554566080 /nfs/dbraw/zinc/56/60/80/554566080.db2.gz PUMCLZKHIVWWEQ-UHFFFAOYSA-N 0 0 458.945 7.055 50 30 JKEARN CN(C)c1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc1 ZINC000008383315 554566429 /nfs/dbraw/zinc/56/64/29/554566429.db2.gz HNIDRQLQNUXGDL-CANSSVGJSA-N 0 0 471.648 7.381 50 30 JKEARN Clc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)c(Cl)c1 ZINC000008383312 554566436 /nfs/dbraw/zinc/56/64/36/554566436.db2.gz DSXWXGIVOXEDKP-JGGYJDQWSA-N 0 0 497.469 8.622 50 30 JKEARN CCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)OCC)cc2)cc1 ZINC000008383555 554566496 /nfs/dbraw/zinc/56/64/96/554566496.db2.gz DJMLTASXHIZBGN-YADHBBJMSA-N 0 0 498.616 6.133 50 30 JKEARN CCCCCCCCOc1ccc(-c2ccc(C3(O)CCC(CCCCC)CC3)cc2)cc1 ZINC000008383634 554566951 /nfs/dbraw/zinc/56/69/51/554566951.db2.gz QRLJBXZUNYFTKE-UHFFFAOYSA-N 0 0 450.707 9.051 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccccc1Br ZINC000008385150 554568146 /nfs/dbraw/zinc/56/81/46/554568146.db2.gz UWZQLHCMEDQFIY-NWIBBQCFSA-N 0 0 472.408 5.212 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N\c1ccccc1Br ZINC000008385151 554568217 /nfs/dbraw/zinc/56/82/17/554568217.db2.gz ZNTHHQTVFSBICE-APPAOHSRSA-N 0 0 486.435 5.521 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccccc1Br ZINC000008385226 554568428 /nfs/dbraw/zinc/56/84/28/554568428.db2.gz RBYXFIHYTDTOKD-BJUXRVGASA-N 0 0 480.815 5.391 50 30 JKEARN CC(C)(C)c1cc(C(c2ccccc2)=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc(C(C)(C)C)c1O ZINC000008385359 554568648 /nfs/dbraw/zinc/56/86/48/554568648.db2.gz UXOZFUSBAGHPQF-UHFFFAOYSA-N 0 0 498.751 9.317 50 30 JKEARN CCCCCCCc1ccc(-c2nnc(-c3ccc(C4CCC(CCCCC)CC4)cc3)s2)cc1 ZINC000008386265 554569131 /nfs/dbraw/zinc/56/91/31/554569131.db2.gz UDRVKZHWADBOKK-UHFFFAOYSA-N 0 0 488.785 10.239 50 30 JKEARN CCOc1ccc(C2=C(/C=N/c3ccc(Cl)cc3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000008386700 554569649 /nfs/dbraw/zinc/56/96/49/554569649.db2.gz SVEDMVZJEFUOIO-FUGGPRTCSA-N 0 0 465.980 8.077 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000008396035 554570746 /nfs/dbraw/zinc/57/07/46/554570746.db2.gz UBYANFZYFFOOGS-DUPRQXJUSA-N 0 0 485.008 8.025 50 30 JKEARN CC[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O ZINC000008396032 554570782 /nfs/dbraw/zinc/57/07/82/554570782.db2.gz ZOUPDVLBBSWPDY-GTPWMTBTSA-N 0 0 485.609 6.380 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3cccc(Cl)c3)C2=O)cc1 ZINC000008396454 554571255 /nfs/dbraw/zinc/57/12/55/554571255.db2.gz SGWGVPFDBKGZAK-OAQYLSRUSA-N 0 0 474.026 5.571 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCC(=O)c3cccs3)nc3c2C[C@@H](C(C)(C)C)CC3)cc1 ZINC000008396478 554571294 /nfs/dbraw/zinc/57/12/94/554571294.db2.gz PQZLFIZRGDRPAD-SFHVURJKSA-N 0 0 476.667 6.816 50 30 JKEARN CC(C)(C)c1cc(/C(=N\c2ccccc2)N(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O ZINC000008397456 554572487 /nfs/dbraw/zinc/57/24/87/554572487.db2.gz WSNMLMHBVNRRCB-WUVHBKSUSA-N 0 0 476.664 8.904 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398503 554573241 /nfs/dbraw/zinc/57/32/41/554573241.db2.gz USQCEJLAABGONJ-UHFFFAOYSA-N 0 0 464.720 6.405 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398380 554573264 /nfs/dbraw/zinc/57/32/64/554573264.db2.gz FHHNMKBNJHNHHG-UHFFFAOYSA-N 0 0 473.706 5.895 50 30 JKEARN CCCCCCCCCOc1ccc(-c2cn3nc(-c4ccccc4Cl)sc3n2)cc1 ZINC000008398437 554573279 /nfs/dbraw/zinc/57/32/79/554573279.db2.gz MIFROHHCIZKCKQ-UHFFFAOYSA-N 0 0 454.039 7.908 50 30 JKEARN CCCCCCCN=C(Nc1ccc(C)cc1)C(=NCCCCCCC)Nc1ccc(C)cc1 ZINC000008399448 554574523 /nfs/dbraw/zinc/57/45/23/554574523.db2.gz JNEWNVKVCKNVML-UHFFFAOYSA-N 0 0 462.726 8.184 50 30 JKEARN CCCCCCCCN(C(=O)CO/N=C/c1cc(Br)ccc1O)c1ccccc1 ZINC000008399812 554575049 /nfs/dbraw/zinc/57/50/49/554575049.db2.gz VMZCDIIGQNLJQZ-KOEQRZSOSA-N 0 0 461.400 5.899 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000008400172 554575293 /nfs/dbraw/zinc/57/52/93/554575293.db2.gz OXVNENPMBOZZRW-AJTFRIOCSA-N 0 0 495.648 6.112 50 30 JKEARN C=CCc1cc(/C=C2/S/C(=N\c3ccc(CC)cc3)N(C3CCCCC3)C2=O)cc(OCC)c1O ZINC000008400336 554575518 /nfs/dbraw/zinc/57/55/18/554575518.db2.gz HMJCDYPPHRUOLD-KZUJGGMOSA-N 0 0 490.669 7.019 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1Cl ZINC000008400679 554575959 /nfs/dbraw/zinc/57/59/59/554575959.db2.gz XOWNWHODTCSLRC-HZLKLEQGSA-N 0 0 463.386 5.809 50 30 JKEARN CC1CCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1 ZINC000008407189 554576932 /nfs/dbraw/zinc/57/69/32/554576932.db2.gz RKDPORWKJYXGOS-PMERELPUSA-N 0 0 495.623 7.294 50 30 JKEARN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 ZINC000008408044 554577314 /nfs/dbraw/zinc/57/73/14/554577314.db2.gz FYXYRFIPKOHKPF-XDHOZWIPSA-N 0 0 455.333 5.609 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC(=O)c2ccccc2F)c1 ZINC000008410211 554577331 /nfs/dbraw/zinc/57/73/31/554577331.db2.gz DMHHNCHZSAGXSN-VWLOTQADSA-N 0 0 493.534 5.983 50 30 JKEARN CCCCCOc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1 ZINC000008413025 554577852 /nfs/dbraw/zinc/57/78/52/554577852.db2.gz UQZCUCZNTJCTPY-DEOSSOPVSA-N 0 0 477.630 5.605 50 30 JKEARN CC(C)(C)[C@H]1CCc2nc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)c(C#N)cc2C1 ZINC000008412887 554577888 /nfs/dbraw/zinc/57/78/88/554577888.db2.gz VSKLVEOQNXJYDN-QHCPKHFHSA-N 0 0 452.623 6.650 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1 ZINC000008413599 554578143 /nfs/dbraw/zinc/57/81/43/554578143.db2.gz RXYHNQSTRPUBKZ-HHHXNRCGSA-N 0 0 465.553 5.789 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008413517 554578147 /nfs/dbraw/zinc/57/81/47/554578147.db2.gz VTHOOWXBFJBHBV-NRFANRHFSA-N 0 0 466.379 5.087 50 30 JKEARN COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000008414848 554578300 /nfs/dbraw/zinc/57/83/00/554578300.db2.gz AZCZRVBYWDUWCJ-XMMPIXPASA-N 0 0 494.563 5.094 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000008414846 554578414 /nfs/dbraw/zinc/57/84/14/554578414.db2.gz AZCZRVBYWDUWCJ-DEOSSOPVSA-N 0 0 494.563 5.094 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000008414887 554578558 /nfs/dbraw/zinc/57/85/58/554578558.db2.gz JDQQJSSROYNHOG-JOCHJYFZSA-N 0 0 456.920 5.861 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000008415233 554578571 /nfs/dbraw/zinc/57/85/71/554578571.db2.gz QLRMLMWSUMKFSK-MMTVBGGISA-N 0 0 498.554 5.540 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000008415173 554578578 /nfs/dbraw/zinc/57/85/78/554578578.db2.gz FDERFNJBMMJLSN-JOCHJYFZSA-N 0 0 482.527 5.225 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000008415157 554578619 /nfs/dbraw/zinc/57/86/19/554578619.db2.gz BVDDTIIQSRXRCD-JOCHJYFZSA-N 0 0 486.490 5.329 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000008424925 554579986 /nfs/dbraw/zinc/57/99/86/554579986.db2.gz PJOGJEMEZVEDPT-LXFBAYGMSA-N 0 0 455.598 6.233 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 ZINC000008424938 554579995 /nfs/dbraw/zinc/57/99/95/554579995.db2.gz SBJGCKKTRLOVKU-SIBVEZHUSA-N 0 0 479.020 5.721 50 30 JKEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000008425666 554580445 /nfs/dbraw/zinc/58/04/45/554580445.db2.gz GGBFOZZQDQZBSY-OAQYLSRUSA-N 0 0 482.761 6.194 50 30 JKEARN CCCCCCCCCCCCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000008425785 554580714 /nfs/dbraw/zinc/58/07/14/554580714.db2.gz NPIYJDBZANUBBW-UHFFFAOYSA-N 0 0 486.725 9.309 50 30 JKEARN O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000008425965 554580805 /nfs/dbraw/zinc/58/08/05/554580805.db2.gz HTYLLRXUMGOQFV-KGAMWKBISA-N 0 0 480.822 8.369 50 30 JKEARN O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000008425964 554580843 /nfs/dbraw/zinc/58/08/43/554580843.db2.gz HTYLLRXUMGOQFV-XQXJIIJBSA-N 0 0 480.822 8.369 50 30 JKEARN N#Cc1c(S[C@H]2CC(=O)N(c3ccccc3)C2=O)nc(-c2cccs2)cc1C(F)(F)F ZINC000008426183 554581092 /nfs/dbraw/zinc/58/10/92/554581092.db2.gz RJIZDWDXJVDZEL-KRWDZBQOSA-N 0 0 459.474 5.125 50 30 JKEARN CCCCCCCCOc1ccccc1-c1nc2c(c3nc4ccccc4n31)Cc1ccccc1O2 ZINC000008426144 554581118 /nfs/dbraw/zinc/58/11/18/554581118.db2.gz UBCYINGTSILZDM-UHFFFAOYSA-N 0 0 477.608 7.985 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(C)c(C)c1 ZINC000008426783 554582009 /nfs/dbraw/zinc/58/20/09/554582009.db2.gz WTIZFNJKPRTICQ-BIPTWJSYSA-N 0 0 481.952 5.452 50 30 JKEARN CCCCCCCCOc1ccc(N2C(=O)c3ccc(Cl)c4c(Cl)ccc(c34)C2=O)cc1 ZINC000008426831 554582230 /nfs/dbraw/zinc/58/22/30/554582230.db2.gz LUOHIUITYGREKS-UHFFFAOYSA-N 0 0 470.396 7.687 50 30 JKEARN CCCCCCCCCCCCCCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000008427144 554582252 /nfs/dbraw/zinc/58/22/52/554582252.db2.gz XQXBSIWEBAMRAO-XMMPIXPASA-N 0 0 499.574 7.139 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000008427352 554582643 /nfs/dbraw/zinc/58/26/43/554582643.db2.gz NBXGQRIPRMATFE-PFBJBMPXSA-N 0 0 457.558 6.186 50 30 JKEARN N#Cc1c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)sc2c1CCCC2 ZINC000008427509 554582955 /nfs/dbraw/zinc/58/29/55/554582955.db2.gz WEUUYIJXVQRZBM-UHFFFAOYSA-N 0 0 486.306 5.335 50 30 JKEARN CCN=C(Nc1ccc(C)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000008430132 554583192 /nfs/dbraw/zinc/58/31/92/554583192.db2.gz DNNXPKMMPDAJBR-KRWDZBQOSA-N 0 0 480.815 5.073 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(C)cc3c2=O)cc1 ZINC000008430485 554583417 /nfs/dbraw/zinc/58/34/17/554583417.db2.gz UXOGKCZHIMRWFU-OLILMLBXSA-N 0 0 462.549 6.389 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)cc1 ZINC000008430548 554583643 /nfs/dbraw/zinc/58/36/43/554583643.db2.gz DMOJISMKYCBSGH-CRYYWNKWSA-N 0 0 458.945 6.357 50 30 JKEARN O=C(/C(=C1\SC=C(c2ccccc2)N1c1ccccc1)n1nnc2ccccc21)c1ccccc1 ZINC000008430949 554584109 /nfs/dbraw/zinc/58/41/09/554584109.db2.gz UWDMBULQYAAWDD-ORIPQNMZSA-N 0 0 472.573 6.692 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000008430922 554584113 /nfs/dbraw/zinc/58/41/13/554584113.db2.gz UJUJCRDHJGVOHF-VWLOTQADSA-N 0 0 470.535 7.039 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000008431291 554584316 /nfs/dbraw/zinc/58/43/16/554584316.db2.gz MFDJGQSEJUUCFY-MHZLTWQESA-N 0 0 462.590 6.037 50 30 JKEARN CCCCCCCCN1C(=O)C(=CNc2cc(Cl)ccc2Cl)C(=O)N(CCCC)C1=O ZINC000008431409 554584342 /nfs/dbraw/zinc/58/43/42/554584342.db2.gz AYQITWOXKGSQDH-VLGSPTGOSA-N 0 0 468.425 6.241 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1ccc(F)cc1 ZINC000008431713 554584731 /nfs/dbraw/zinc/58/47/31/554584731.db2.gz IFXIURRFLOXDPW-NDEPHWFRSA-N 0 0 488.990 6.865 50 30 JKEARN CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000008431822 554585049 /nfs/dbraw/zinc/58/50/49/554585049.db2.gz SQYVYHOXYBDHRJ-PMERELPUSA-N 0 0 494.635 7.322 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C(C)(C)C)C3 ZINC000008432059 554585077 /nfs/dbraw/zinc/58/50/77/554585077.db2.gz QPIOZWNWEFEHSK-LJQANCHMSA-N 0 0 498.758 7.669 50 30 JKEARN CC(C)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1 ZINC000008432238 554585286 /nfs/dbraw/zinc/58/52/86/554585286.db2.gz NGNCCMOJCYCRDA-HKBQPEDESA-N 0 0 494.635 6.860 50 30 JKEARN CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1 ZINC000008432808 554586450 /nfs/dbraw/zinc/58/64/50/554586450.db2.gz VCXAZUKCSHWIMJ-WHLCRQNOSA-N 0 0 457.017 7.617 50 30 JKEARN N#Cc1c(NC(=O)/C=C/C(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 ZINC000008432818 554586466 /nfs/dbraw/zinc/58/64/66/554586466.db2.gz WGGRGSXTWNQTLV-VAWYXSNFSA-N 0 0 464.616 5.224 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1 ZINC000008432807 554586469 /nfs/dbraw/zinc/58/64/69/554586469.db2.gz VCXAZUKCSHWIMJ-VKGTZQKMSA-N 0 0 457.017 7.617 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)Nc1ccc2ccccc2c1 ZINC000008433116 554586709 /nfs/dbraw/zinc/58/67/09/554586709.db2.gz ZBEUTYPUSXQMOO-UHFFFAOYSA-N 0 0 473.579 5.788 50 30 JKEARN COc1ccc(C=NNc2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1OC ZINC000008434885 554586941 /nfs/dbraw/zinc/58/69/41/554586941.db2.gz SHQNDWJMGGWIRX-CVKSISIWSA-N 0 0 462.347 6.128 50 30 JKEARN Brc1ccc2nc(N=NCc3ccc4c(c3)OCCO4)nc(-c3ccccc3)c2c1 ZINC000008435137 554587182 /nfs/dbraw/zinc/58/71/82/554587182.db2.gz MQCLPOZMBHBVBL-AFUMVMLFSA-N 0 0 461.319 5.277 50 30 JKEARN CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 ZINC000008435262 554587505 /nfs/dbraw/zinc/58/75/05/554587505.db2.gz VTLCZRDLBFOMGX-UHFFFAOYSA-N 0 0 493.471 5.077 50 30 JKEARN COCCCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 ZINC000008435561 554587594 /nfs/dbraw/zinc/58/75/94/554587594.db2.gz QFTFEGMXVCVDLJ-HOPLIYESSA-N 0 0 499.942 5.356 50 30 JKEARN CCCOc1ccc(C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1 ZINC000008437038 554588030 /nfs/dbraw/zinc/58/80/30/554588030.db2.gz TYQDLWXHSVANTC-QNGOZBTKSA-N 0 0 473.525 6.066 50 30 JKEARN CCOc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1 ZINC000008437047 554588032 /nfs/dbraw/zinc/58/80/32/554588032.db2.gz ZPWWMKVZMAAHDL-ZHZULCJRSA-N 0 0 459.498 5.676 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000008437189 554588263 /nfs/dbraw/zinc/58/82/63/554588263.db2.gz AXOMEISNHXCJDZ-DEOSSOPVSA-N 0 0 481.976 5.198 50 30 JKEARN C=CCc1ccccc1OCCSc1nnc(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)n1C ZINC000008438432 554589408 /nfs/dbraw/zinc/58/94/08/554589408.db2.gz RKFOVVFJOUHSPK-UHFFFAOYSA-N 0 0 484.625 5.942 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000008438397 554589415 /nfs/dbraw/zinc/58/94/15/554589415.db2.gz JOTWLLPHULABRJ-ULJHMMPZSA-N 0 0 471.578 6.118 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccccc2OCc2cccc(C)c2)C1=O ZINC000008438475 554589517 /nfs/dbraw/zinc/58/95/17/554589517.db2.gz OPOSJYQPSGZAEB-ITYLOYPMSA-N 0 0 499.632 6.680 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(N(CC)CC)cc2OCC)C1=O ZINC000008438464 554589564 /nfs/dbraw/zinc/58/95/64/554589564.db2.gz LKDAHCFKQSTCBM-ULJHMMPZSA-N 0 0 494.657 6.038 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008438566 554589731 /nfs/dbraw/zinc/58/97/31/554589731.db2.gz FRLIBBSAZDPDDL-IRLDBZIGSA-N 0 0 498.417 5.504 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2C)cc1 ZINC000008438910 554589892 /nfs/dbraw/zinc/58/98/92/554589892.db2.gz YNDMBEHFFAHRGL-KPKWOQODSA-N 0 0 490.541 5.023 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=O)N2C)cc1 ZINC000008438911 554589920 /nfs/dbraw/zinc/58/99/20/554589920.db2.gz JLSSTZQUSZFUGI-ZQQCWGMFSA-N 0 0 463.534 5.254 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(C)cc4C)c3C)C(=O)N2C)cc1 ZINC000008438919 554589926 /nfs/dbraw/zinc/58/99/26/554589926.db2.gz CZKHFHWAXYUJNF-ZKEFIBFISA-N 0 0 473.598 5.731 50 30 JKEARN CCOc1ccc(S(=O)(=O)/N=C2\C=C(Sc3ccc(C)cc3)C(=O)c3ccccc32)cc1 ZINC000008439129 554590493 /nfs/dbraw/zinc/59/04/93/554590493.db2.gz USFMUCSTMDMJEU-WNAAXNPUSA-N 0 0 463.580 5.444 50 30 JKEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 ZINC000008439721 554590803 /nfs/dbraw/zinc/59/08/03/554590803.db2.gz BXANBCUGJRNQON-UHFFFAOYSA-N 0 0 499.596 5.026 50 30 JKEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000008441506 554591438 /nfs/dbraw/zinc/59/14/38/554591438.db2.gz GYAHSVUCCLNNNF-JOCHJYFZSA-N 0 0 496.788 5.924 50 30 JKEARN CCC1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1 ZINC000008442531 554592110 /nfs/dbraw/zinc/59/21/10/554592110.db2.gz LMDTYZARWVBSLV-JIBZRZDWSA-N 0 0 460.209 7.068 50 30 JKEARN CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 ZINC000008442549 554592112 /nfs/dbraw/zinc/59/21/12/554592112.db2.gz LNJAXPFFMNHUMP-KDXFCVBFSA-N 0 0 486.571 5.664 50 30 JKEARN Clc1ccccc1-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 ZINC000008442800 554592552 /nfs/dbraw/zinc/59/25/52/554592552.db2.gz LNLXKFAKNCBXGZ-OGLMXYFKSA-N 0 0 481.947 6.718 50 30 JKEARN CC[C@H](C)Oc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000008444035 554593388 /nfs/dbraw/zinc/59/33/88/554593388.db2.gz ZRDIVPJEBHQCGH-URAOTHONSA-N 0 0 494.635 7.321 50 30 JKEARN CCCCOc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000008444117 554593402 /nfs/dbraw/zinc/59/34/02/554593402.db2.gz QLPURPXQAOVQLM-WBBHLRKXSA-N 0 0 480.608 6.786 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1O[C@@H](C)CC ZINC000008444395 554594007 /nfs/dbraw/zinc/59/40/07/554594007.db2.gz MDYYBDCIRXDYDJ-URAOTHONSA-N 0 0 488.672 7.587 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC(=CCc2ccc(Br)o2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000008445565 554594860 /nfs/dbraw/zinc/59/48/60/554594860.db2.gz QMJAANVTFIMNOW-ABEADLCWSA-N 0 0 457.240 5.388 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1SCC(=O)c1ccc(Cl)cc1 ZINC000008448428 554595646 /nfs/dbraw/zinc/59/56/46/554595646.db2.gz FEPNKHMLFYXTAW-UHFFFAOYSA-N 0 0 458.945 7.055 50 30 JKEARN CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)s1 ZINC000008448579 554595791 /nfs/dbraw/zinc/59/57/91/554595791.db2.gz ISSKARAJOGELDY-UHFFFAOYSA-N 0 0 475.574 5.571 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000008448577 554595830 /nfs/dbraw/zinc/59/58/30/554595830.db2.gz OVWKFAVFODTVTM-SDHSZQHLSA-N 0 0 453.904 5.763 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)nc(SCCCC(=O)c3ccc(F)cc3)c2C#N)cc1 ZINC000008448650 554595856 /nfs/dbraw/zinc/59/58/56/554595856.db2.gz XAHXHVHTQIIBOU-UHFFFAOYSA-N 0 0 488.609 7.252 50 30 JKEARN CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O ZINC000008448984 554596061 /nfs/dbraw/zinc/59/60/61/554596061.db2.gz AOQCSAXZORKVDM-UHFFFAOYSA-N 0 0 491.672 8.044 50 30 JKEARN COC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(OC)cc4)N(C)C3=O)c2C)cc1 ZINC000008450475 554596441 /nfs/dbraw/zinc/59/64/41/554596441.db2.gz HSLIWNANISNLEU-LXIZZWGISA-N 0 0 475.570 5.123 50 30 JKEARN Cc1cc(C)c(C#N)c(SCC(=O)N2N=C3c4ccccc4CC[C@H]3[C@H]2c2ccc(F)cc2)n1 ZINC000008450692 554596651 /nfs/dbraw/zinc/59/66/51/554596651.db2.gz ZCFNOLRWMIGGPN-ATIYNZHBSA-N 0 0 470.573 5.352 50 30 JKEARN CC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000008451017 554596881 /nfs/dbraw/zinc/59/68/81/554596881.db2.gz XWSWFCXSEXKTCE-INIZCTEOSA-N 0 0 479.646 6.703 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)cc1 ZINC000008451149 554597022 /nfs/dbraw/zinc/59/70/22/554597022.db2.gz QCKJIZOIPHBKIO-UHFFFAOYSA-N 0 0 475.570 6.227 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1OC ZINC000008451132 554597029 /nfs/dbraw/zinc/59/70/29/554597029.db2.gz CDEOMPGTXGGSMY-UHFFFAOYSA-N 0 0 490.610 5.180 50 30 JKEARN CCN(CC)C(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)cc(C(F)(F)F)c1C#N ZINC000008451161 554597045 /nfs/dbraw/zinc/59/70/45/554597045.db2.gz RNVLGWHYARKDQW-UHFFFAOYSA-N 0 0 451.558 5.400 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1C(F)(F)F)C[C@H](c1ccccc1)CC2 ZINC000008451260 554597295 /nfs/dbraw/zinc/59/72/95/554597295.db2.gz FESVJJJBUILPKG-MRXNPFEDSA-N 0 0 485.506 6.114 50 30 JKEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000008451307 554597426 /nfs/dbraw/zinc/59/74/26/554597426.db2.gz QWFJRLDMXPWENA-FSJBWODESA-N 0 0 478.404 6.888 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C2CCCCC2)cc1 ZINC000008451631 554597610 /nfs/dbraw/zinc/59/76/10/554597610.db2.gz MEVJHMTULGFMCU-GTZNUUOLSA-N 0 0 450.560 5.751 50 30 JKEARN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc21 ZINC000008452207 554598195 /nfs/dbraw/zinc/59/81/95/554598195.db2.gz WZTSLYRAKJXSPS-ZCNUGWLYSA-N 0 0 484.640 6.335 50 30 JKEARN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)cc1OCC ZINC000008452665 554598386 /nfs/dbraw/zinc/59/83/86/554598386.db2.gz JAGWEMFFAMTABA-GZFRWTSMSA-N 0 0 482.602 5.268 50 30 JKEARN Cc1ccc(S(=O)(=O)NN=Cc2cn(Cc3c(F)cccc3Cl)nc2-c2ccccc2)cc1 ZINC000008455953 554600108 /nfs/dbraw/zinc/60/01/08/554600108.db2.gz RWNRRXQATIVVAZ-UHFFFAOYSA-N 0 0 482.968 5.012 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1 ZINC000008456255 554600236 /nfs/dbraw/zinc/60/02/36/554600236.db2.gz CSSQURDWQNAZTQ-SANMLTNESA-N 0 0 456.973 6.797 50 30 JKEARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000008456293 554600471 /nfs/dbraw/zinc/60/04/71/554600471.db2.gz DKMLNXOXLONBDE-RMPMBVSISA-N 0 0 470.510 5.058 50 30 JKEARN CCOc1cc(/C=C2\CCC/C(=C\c3cc(Cl)c(O)c(OCC)c3)C2=O)cc(Cl)c1O ZINC000008456809 554600479 /nfs/dbraw/zinc/60/04/79/554600479.db2.gz UBNIWCQGNMPLDO-GONBZBRSSA-N 0 0 463.357 6.422 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\C=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1CC ZINC000008456911 554600495 /nfs/dbraw/zinc/60/04/95/554600495.db2.gz TUXWHSIPGPZVML-ITAYPJOLSA-N 0 0 468.622 7.185 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000008739338 554640945 /nfs/dbraw/zinc/64/09/45/554640945.db2.gz CLIUGXDSGOVAFV-JOCHJYFZSA-N 0 0 490.537 5.306 50 30 JKEARN C=CCn1c(=O)c2ccccc2nc1SCc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000008739486 554641200 /nfs/dbraw/zinc/64/12/00/554641200.db2.gz MQQZFYSKTHCWSO-UHFFFAOYSA-N 0 0 496.636 5.383 50 30 biogenic JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008740264 554642406 /nfs/dbraw/zinc/64/24/06/554642406.db2.gz CXVYXLXJYNNLTJ-DEOSSOPVSA-N 0 0 472.541 5.628 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000008740700 554642866 /nfs/dbraw/zinc/64/28/66/554642866.db2.gz HWOHLNYADPEDAO-HSZRJFAPSA-N 0 0 488.540 5.844 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000008740726 554642872 /nfs/dbraw/zinc/64/28/72/554642872.db2.gz GPFRQPLZZRHSME-JOCHJYFZSA-N 0 0 458.539 5.851 50 30 JKEARN O=C1CCCC2=Nc3nc(-c4ccccc4Cl)nn3[C@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000008741850 554644565 /nfs/dbraw/zinc/64/45/65/554644565.db2.gz ZYUZAAOKMVMLSN-AREMUKBSSA-N 0 0 482.971 6.200 50 30 JKEARN Cc1ccc(NC(=O)CC2S/C(=N/N=C/C=C/c3ccccc3)N(c3ccc(O)cc3)C2=O)cc1 ZINC000008741859 554644623 /nfs/dbraw/zinc/64/46/23/554644623.db2.gz ISHQMWBPHNBBJL-ZEZYWSGJSA-N 0 0 484.581 5.233 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000008742740 554645424 /nfs/dbraw/zinc/64/54/24/554645424.db2.gz HDFXWVUHRIQRIB-JAIQZWGSSA-N 0 0 497.374 5.656 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008743006 554645605 /nfs/dbraw/zinc/64/56/05/554645605.db2.gz QJHFRTPBLGPDDI-JOCHJYFZSA-N 0 0 491.613 5.714 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1C(c1ccccc1)c1ccccc1 ZINC000008743455 554646267 /nfs/dbraw/zinc/64/62/67/554646267.db2.gz QEXGOAJLZNFSSY-UHFFFAOYSA-N 0 0 454.599 5.684 50 30 JKEARN CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000008743658 554646648 /nfs/dbraw/zinc/64/66/48/554646648.db2.gz QSHAGGLFPKBXFB-DEOSSOPVSA-N 0 0 469.633 5.393 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000008744087 554647220 /nfs/dbraw/zinc/64/72/20/554647220.db2.gz YBXAXCGZNKKNSD-NRFANRHFSA-N 0 0 476.579 5.712 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1nc2ccccc2s1 ZINC000008744328 554647475 /nfs/dbraw/zinc/64/74/75/554647475.db2.gz DKLLLJXPXIYQKP-UHFFFAOYSA-N 0 0 496.592 6.767 50 30 JKEARN Cc1ccc(S(=O)(=O)N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)c2ccccc2)cc1 ZINC000008754559 554656161 /nfs/dbraw/zinc/65/61/61/554656161.db2.gz XSTPEQXUVSKEDH-QHCPKHFHSA-N 0 0 498.604 5.001 50 30 JKEARN O=C(N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1cccs1)C(F)(F)F ZINC000008756344 554658507 /nfs/dbraw/zinc/65/85/07/554658507.db2.gz WSPWJMBXBCNIDZ-WNSKOXEYSA-N 0 0 486.490 6.350 50 30 JKEARN COc1ccc2c(CCNC(=NC(=O)c3ccc(C(C)(C)C)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758513 554660485 /nfs/dbraw/zinc/66/04/85/554660485.db2.gz QVQVULQGHRDFQI-UHFFFAOYSA-N 0 0 498.631 5.321 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)c2cccc3ccccc32)n1 ZINC000008758687 554660691 /nfs/dbraw/zinc/66/06/91/554660691.db2.gz OUOCNNFZPYWAGN-UHFFFAOYSA-N 0 0 497.002 5.822 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/OCc2ccc(Cl)cc2Cl)ccc1Sc1ccc(Cl)cc1 ZINC000008762120 554661681 /nfs/dbraw/zinc/66/16/81/554661681.db2.gz XCCPLJOCVQUFPF-BHGWPJFGSA-N 0 0 467.761 7.257 50 30 JKEARN CN1CCN(c2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3Cl)c2C#N)CC1 ZINC000008762224 554661906 /nfs/dbraw/zinc/66/19/06/554661906.db2.gz XBTFUJSCSCUYHW-UHFFFAOYSA-N 0 0 491.344 6.365 50 30 JKEARN COc1ccc(Sc2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000008762216 554661933 /nfs/dbraw/zinc/66/19/33/554661933.db2.gz BHVSEWGCUPXORE-UHFFFAOYSA-N 0 0 496.941 8.119 50 30 JKEARN Cc1c(-c2c(F)cccc2Cl)noc1-c1nc2c(C#N)c(-c3ccc4c(c3)OCO4)ccn2n1 ZINC000008762551 554662356 /nfs/dbraw/zinc/66/23/56/554662356.db2.gz SBNLZHKKIKEGLV-UHFFFAOYSA-N 0 0 473.851 5.420 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+][C@@H](CCSC)C(=O)[O-] ZINC000008763194 554663046 /nfs/dbraw/zinc/66/30/46/554663046.db2.gz LVEZIJYFNHXBKG-UCJYZPEBSA-N 0 0 491.694 5.460 50 30 biogenic JKEARN Cc1cccc(Oc2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3)c2C#N)c1C ZINC000008763268 554663240 /nfs/dbraw/zinc/66/32/40/554663240.db2.gz PHLDSQXPOLRFOW-UHFFFAOYSA-N 0 0 478.901 8.369 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1 ZINC000008763958 554664415 /nfs/dbraw/zinc/66/44/15/554664415.db2.gz QPHFJBGAYBWYQO-UHFFFAOYSA-N 0 0 495.604 6.344 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1F ZINC000008767350 554668011 /nfs/dbraw/zinc/66/80/11/554668011.db2.gz ZUEHWFYEBDURQO-HXUWFJFHSA-N 0 0 470.294 5.268 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(Cl)cc3)C2)cc1 ZINC000008769923 554670264 /nfs/dbraw/zinc/67/02/64/554670264.db2.gz FATVKBRQPXGICZ-PIIWDFAUSA-N 0 0 472.972 6.269 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000008775521 554673915 /nfs/dbraw/zinc/67/39/15/554673915.db2.gz VVPYPYXWGBINGJ-AREMUKBSSA-N 0 0 466.537 5.306 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(O)cc1 ZINC000008775578 554673987 /nfs/dbraw/zinc/67/39/87/554673987.db2.gz KKFRRUKWALOBBX-XMMPIXPASA-N 0 0 472.928 5.348 50 30 JKEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c1C#N ZINC000008777531 554674831 /nfs/dbraw/zinc/67/48/31/554674831.db2.gz XNLJNOVQUPAZNG-UHFFFAOYSA-N 0 0 475.622 5.201 50 30 JKEARN CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)ccc21 ZINC000008779877 554677311 /nfs/dbraw/zinc/67/73/11/554677311.db2.gz GRUSXSPAVBLOMM-LJAQVGFWSA-N 0 0 496.651 6.904 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000008780557 554677484 /nfs/dbraw/zinc/67/74/84/554677484.db2.gz CKBGUPVTOQBLEU-RXFWQSSRSA-N 0 0 461.558 5.019 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000008780554 554677501 /nfs/dbraw/zinc/67/75/01/554677501.db2.gz XEPNWFBYCUCXIV-DFHRPNOPSA-N 0 0 473.613 6.036 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000008780571 554677827 /nfs/dbraw/zinc/67/78/27/554677827.db2.gz ZNQICFGVZMWKEK-NIYFSFCBSA-N 0 0 496.003 5.290 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Cl)cc1 ZINC000008781116 554677945 /nfs/dbraw/zinc/67/79/45/554677945.db2.gz BCFKICNQPKNEIR-SANMLTNESA-N 0 0 490.043 7.733 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(CC)s1 ZINC000008781145 554678188 /nfs/dbraw/zinc/67/81/88/554678188.db2.gz UZPUFFQMSSXPGX-IBGZPJMESA-N 0 0 452.414 5.240 50 30 JKEARN FC(F)(F)c1cnc(-n2cccc2CN=Nc2nc3ccccc3nc2C(F)(F)F)c(Cl)c1 ZINC000008781670 554678636 /nfs/dbraw/zinc/67/86/36/554678636.db2.gz GDKOGAHVAYNATI-VYVUJPJFSA-N 0 0 484.791 5.953 50 30 JKEARN N#Cc1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000008781754 554678903 /nfs/dbraw/zinc/67/89/03/554678903.db2.gz ILWRXNGYVVPOLZ-UHFFFAOYSA-N 0 0 487.990 7.648 50 30 JKEARN N#Cc1c2c(c(-c3ccc(Br)cc3)nc1SCc1cccc(C(F)(F)F)c1)CCC2 ZINC000008781828 554678949 /nfs/dbraw/zinc/67/89/49/554678949.db2.gz PCLSEXSALAEIDS-UHFFFAOYSA-N 0 0 489.360 7.183 50 30 JKEARN Fc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2c(F)cccc2Cl)cc1 ZINC000008782028 554679143 /nfs/dbraw/zinc/67/91/43/554679143.db2.gz HKOIZFBHWVZPPJ-SYTREDFTSA-N 0 0 466.742 7.650 50 30 JKEARN FC(F)(F)c1ccc(CO/N=C/c2c(-c3ccc(Br)cc3)nc3sccn23)cc1 ZINC000008782220 554679418 /nfs/dbraw/zinc/67/94/18/554679418.db2.gz SZUDYDVXHCXXIH-OPEKNORGSA-N 0 0 480.309 6.395 50 30 JKEARN O=C(O/N=C/c1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3)c1ccccc1Cl ZINC000008782148 554679425 /nfs/dbraw/zinc/67/94/25/554679425.db2.gz WIDHTHVIBJVIDU-LGJNPRDNSA-N 0 0 470.381 6.439 50 30 JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2/N=C/c1cc(Br)ccc1O ZINC000008789144 554681477 /nfs/dbraw/zinc/68/14/77/554681477.db2.gz HRXCHYCHNSDAKH-STKMCZRVSA-N 0 0 458.484 7.375 50 30 biogenic JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c[nH]c3ccccc32)cc1OC ZINC000008814336 554696667 /nfs/dbraw/zinc/69/66/67/554696667.db2.gz LHHNRLSOOIIINH-LBEKAKSKSA-N 0 0 465.553 6.165 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c[nH]c3ccccc32)cc1OC ZINC000008814337 554696775 /nfs/dbraw/zinc/69/67/75/554696775.db2.gz LHHNRLSOOIIINH-YRVHBCJASA-N 0 0 465.553 6.165 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000008816811 554698920 /nfs/dbraw/zinc/69/89/20/554698920.db2.gz IRENLNCWNBVNGB-JOCHJYFZSA-N 0 0 474.538 5.606 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 ZINC000008817040 554699543 /nfs/dbraw/zinc/69/95/43/554699543.db2.gz LLPYKLYDGLONRV-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000008817231 554699874 /nfs/dbraw/zinc/69/98/74/554699874.db2.gz XTMGZLIKCJYBJF-RUZDIDTESA-N 0 0 470.569 5.475 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccccc1 ZINC000008817367 554700157 /nfs/dbraw/zinc/70/01/57/554700157.db2.gz CEGNZMRYZYVPJT-NFQMXDRXSA-N 0 0 453.498 5.515 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000008817395 554700191 /nfs/dbraw/zinc/70/01/91/554700191.db2.gz HWFXCKCZXVTATB-WJOKGBTCSA-N 0 0 459.589 7.728 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008818056 554701537 /nfs/dbraw/zinc/70/15/37/554701537.db2.gz GYICGKXSDLFWAN-DEOSSOPVSA-N 0 0 456.542 5.166 50 30 JKEARN C=CCc1ccccc1OCCn1cc(/C=C2\C(=N)N3N=C(CC)SC3=NC2=O)c2ccccc21 ZINC000008818242 554701942 /nfs/dbraw/zinc/70/19/42/554701942.db2.gz RNDZIIHPKWRTOQ-UKHUTJJTSA-N 0 0 483.597 5.478 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc32)cc1C ZINC000008818462 554702401 /nfs/dbraw/zinc/70/24/01/554702401.db2.gz MBTHZQLZAGNACD-IBBHUPRXSA-N 0 0 473.540 5.399 50 30 JKEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1C ZINC000008818480 554702413 /nfs/dbraw/zinc/70/24/13/554702413.db2.gz SRNFXJIWTXRUAB-CCVNUDIWSA-N 0 0 489.988 5.152 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000008826691 554716559 /nfs/dbraw/zinc/71/65/59/554716559.db2.gz PEFLACRRHIHKOW-LPYMAVHISA-N 0 0 495.944 5.727 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008837061 554737497 /nfs/dbraw/zinc/73/74/97/554737497.db2.gz VTJFJQXXKZUNOE-OAQYLSRUSA-N 0 0 492.578 5.466 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000008837068 554737637 /nfs/dbraw/zinc/73/76/37/554737637.db2.gz VIWXAMNZZKQEFL-SFHVURJKSA-N 0 0 496.610 5.380 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008837062 554737651 /nfs/dbraw/zinc/73/76/51/554737651.db2.gz VTJFJQXXKZUNOE-NRFANRHFSA-N 0 0 492.578 5.466 50 30 JKEARN COc1cc(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000008837594 554738547 /nfs/dbraw/zinc/73/85/47/554738547.db2.gz FTWBPQBGEMHATQ-PDGQHHTCSA-N 0 0 460.442 5.185 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2OC)cc1 ZINC000008837550 554738633 /nfs/dbraw/zinc/73/86/33/554738633.db2.gz RKQIJZXKOIYLJM-JOCHJYFZSA-N 0 0 490.512 5.236 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008837658 554738789 /nfs/dbraw/zinc/73/87/89/554738789.db2.gz MGCNWBZEQCPIGW-OAQYLSRUSA-N 0 0 476.579 5.766 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008838048 554739370 /nfs/dbraw/zinc/73/93/70/554739370.db2.gz YRAUMGSNXYTQJN-QHCPKHFHSA-N 0 0 488.565 5.996 50 30 JKEARN CCN(CC)c1ccc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000008845946 554744216 /nfs/dbraw/zinc/74/42/16/554744216.db2.gz AXSWUMWEXNSQIR-NDZAJKAJSA-N 0 0 497.668 6.971 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)c1 ZINC000008846501 554745135 /nfs/dbraw/zinc/74/51/35/554745135.db2.gz JGDQKEOCPPUWRT-AREMUKBSSA-N 0 0 473.544 6.568 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1cccs1 ZINC000008846655 554745537 /nfs/dbraw/zinc/74/55/37/554745537.db2.gz CJNDZWYVXKAJGG-MYUZEXMDSA-N 0 0 460.599 6.822 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1c(C)nn(-c2ccccc2)c1Cl ZINC000008846719 554745767 /nfs/dbraw/zinc/74/57/67/554745767.db2.gz MIOHDORLIAOWSR-WRPOGVCQSA-N 0 0 476.964 5.065 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(F)cccc2Cl)cc1OC ZINC000008846797 554745788 /nfs/dbraw/zinc/74/57/88/554745788.db2.gz LAZJQOHRNIEPBE-YMGMXPECSA-N 0 0 492.978 6.866 50 30 JKEARN CN=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008854696 554750032 /nfs/dbraw/zinc/75/00/32/554750032.db2.gz QJAZBPWKQJYDGG-OAHLLOKOSA-N 0 0 476.307 5.284 50 30 JKEARN Clc1ccc(Sc2nc3sccn3c2/C=N/OCc2c(Cl)cccc2Cl)cc1 ZINC000008855338 554750939 /nfs/dbraw/zinc/75/09/39/554750939.db2.gz UFTJAJOFUXITKT-AUEPDCJTSA-N 0 0 468.818 7.058 50 30 JKEARN COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)cc1OC ZINC000008856268 554752284 /nfs/dbraw/zinc/75/22/84/554752284.db2.gz ZAZYRSDPAJXQGP-UHFFFAOYSA-N 0 0 484.552 6.419 50 30 biogenic,in-vitro JKEARN COc1ccc(/C=N/n2cc(-c3ccccc3)nc2/N=C/c2cc(Br)ccc2O)cc1 ZINC000008856874 554752988 /nfs/dbraw/zinc/75/29/88/554752988.db2.gz OSNRWQQUEDHMDV-BOHSUASASA-N 0 0 475.346 5.660 50 30 JKEARN Cc1cc2c(cc1C)N[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008857085 554753429 /nfs/dbraw/zinc/75/34/29/554753429.db2.gz FKMPCZJWTQXFEK-LJAQVGFWSA-N 0 0 452.598 7.104 50 30 JKEARN N#Cc1c(SCc2cccc(Cl)c2)nc(-c2cccc(C(F)(F)F)c2)c2c1CCCC2 ZINC000008857425 554753824 /nfs/dbraw/zinc/75/38/24/554753824.db2.gz ZRLCPEZGGGWVRF-UHFFFAOYSA-N 0 0 458.936 7.464 50 30 JKEARN CCOc1cc(/C=C(/C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1OCc1ccccc1 ZINC000008859254 554755749 /nfs/dbraw/zinc/75/57/49/554755749.db2.gz MXDICRHNGPWVJW-XHPQRKPJSA-N 0 0 489.571 7.537 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008859695 554756039 /nfs/dbraw/zinc/75/60/39/554756039.db2.gz VSAJHOTTWCZYEI-DEOSSOPVSA-N 0 0 492.959 5.311 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008859760 554756386 /nfs/dbraw/zinc/75/63/86/554756386.db2.gz QHOJXLWUHMCMFL-RUZDIDTESA-N 0 0 472.541 5.048 50 30 JKEARN O=S(=O)(N/N=C/c1ccc(OCc2ccccc2)c(Br)c1)c1ccc2ccccc2c1 ZINC000008861132 554757875 /nfs/dbraw/zinc/75/78/75/554757875.db2.gz ZBRZSLVQECYSDC-WGOQTCKBSA-N 0 0 495.398 5.494 50 30 JKEARN COc1cccc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(F)cc3)s2)c1OC ZINC000008867532 554761314 /nfs/dbraw/zinc/76/13/14/554761314.db2.gz ZROSTNXRTVUYIC-RWPZCVJISA-N 0 0 490.560 5.973 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@H]2CC(=O)N(c3ccccc3OC)C2)c(OC)c1 ZINC000008871374 554767014 /nfs/dbraw/zinc/76/70/14/554767014.db2.gz OOKZBUFVQVLRPK-QFIPXVFZSA-N 0 0 497.595 5.382 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@@H]2CC(=O)N(c3ccccc3OC)C2)c(OC)c1 ZINC000008871373 554767017 /nfs/dbraw/zinc/76/70/17/554767017.db2.gz OOKZBUFVQVLRPK-JOCHJYFZSA-N 0 0 497.595 5.382 50 30 JKEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(Cl)c(Cl)c3)nc(N3CCCCC3)n2)cc1 ZINC000008872665 554769267 /nfs/dbraw/zinc/76/92/67/554769267.db2.gz VIBNIPFLOVNRTF-ZMOGYAJESA-N 0 0 487.351 5.267 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872836 554769562 /nfs/dbraw/zinc/76/95/62/554769562.db2.gz CPNFYAAENFYQRG-ZMFRSBBQSA-N 0 0 498.503 5.059 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccccc3Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872889 554769681 /nfs/dbraw/zinc/76/96/81/554769681.db2.gz IZNULDOHPMZYDG-VULFUBBASA-N 0 0 488.939 5.983 50 30 JKEARN CN(C)c1nc(=NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)nc(Nc2ccc(F)cc2)[nH]1 ZINC000008872970 554769722 /nfs/dbraw/zinc/76/97/22/554769722.db2.gz HNGJBPJJMDRCGM-ROTLSHHCSA-N 0 0 496.890 5.088 50 30 JKEARN CCCCCCN1C(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000008872957 554769757 /nfs/dbraw/zinc/76/97/57/554769757.db2.gz CLPWGQTZSLMTQD-KHUIZHDGSA-N 0 0 454.552 5.135 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3ccc(Br)cc3)nc(Nc3ccccc3)n2)cc1 ZINC000008872853 554769775 /nfs/dbraw/zinc/76/97/75/554769775.db2.gz ZJUOTZVPQZBADH-MFKUBSTISA-N 0 0 490.365 5.576 50 30 JKEARN COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(NC(=O)Nc3ccccc3)n2)cc1 ZINC000008873000 554770023 /nfs/dbraw/zinc/77/00/23/554770023.db2.gz HTKXLSXLBZTLNO-MZJWZYIUSA-N 0 0 480.355 6.392 50 30 JKEARN Clc1ccc(CSc2nc3ccccc3cc2/C=N/OCc2ccc(Cl)cc2Cl)cc1 ZINC000008873127 554770031 /nfs/dbraw/zinc/77/00/31/554770031.db2.gz VJPAYLXUWKQUSC-XODNFHPESA-N 0 0 487.839 8.038 50 30 JKEARN COc1cccc(NC(=O)Nc2nc(-c3ccc(F)cc3)cn2/N=C/c2ccc(Cl)cc2Cl)c1 ZINC000008873009 554770039 /nfs/dbraw/zinc/77/00/39/554770039.db2.gz WUONUUQXLPUAKQ-XODNFHPESA-N 0 0 498.345 6.531 50 30 JKEARN FC(F)(F)c1nnc2c(N3CCC(=NOCc4ccccc4)CC3)nc3ccc(Cl)cc3n21 ZINC000008873774 554770473 /nfs/dbraw/zinc/77/04/73/554770473.db2.gz DRINYJNJHHFRGN-UHFFFAOYSA-N 0 0 474.874 5.123 50 30 JKEARN O=[N+]([O-])c1ccc(NN=Cc2ccc(OCCOc3ccc(C4CCCCC4)cc3)cc2)cc1 ZINC000008874754 554770685 /nfs/dbraw/zinc/77/06/85/554770685.db2.gz HBHDSVUBWCYUNC-VFCFBJKWSA-N 0 0 459.546 6.546 50 30 JKEARN N#CCCN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)c1ccc(F)cc1 ZINC000008880298 554775781 /nfs/dbraw/zinc/77/57/81/554775781.db2.gz HBNRHLNFMYPIJD-UHFFFAOYSA-N 0 0 465.000 5.495 50 30 JKEARN N#C[C@H](c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000008887940 554779357 /nfs/dbraw/zinc/77/93/57/554779357.db2.gz AODWZMLHWDGUNL-QGZVFWFLSA-N 0 0 487.286 5.830 50 30 JKEARN O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000008888463 554779823 /nfs/dbraw/zinc/77/98/23/554779823.db2.gz ZMUXFUUPQAJLRB-XBXARRHUSA-N 0 0 472.677 7.749 50 30 JKEARN CCCSc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C2CC(C)(C)CC3=O)s1 ZINC000008892207 554780302 /nfs/dbraw/zinc/78/03/02/554780302.db2.gz RNNKWORKZORXEZ-AWEZNQCLSA-N 0 0 496.485 6.511 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1Cl)c1ccc(Br)cc1 ZINC000008892300 554780583 /nfs/dbraw/zinc/78/05/83/554780583.db2.gz TZGSXODMLYIMJI-JOCHJYFZSA-N 0 0 496.788 5.924 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000008894144 554783147 /nfs/dbraw/zinc/78/31/47/554783147.db2.gz IFBGIGCPASYPSG-QHCPKHFHSA-N 0 0 488.996 6.603 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000008896695 554786496 /nfs/dbraw/zinc/78/64/96/554786496.db2.gz GOFQLFULRMLLEZ-LOSJGSFVSA-N 0 0 498.608 5.757 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008896619 554786540 /nfs/dbraw/zinc/78/65/40/554786540.db2.gz BXNNUZMQMLPEKF-XMMPIXPASA-N 0 0 458.514 5.454 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008903530 554797695 /nfs/dbraw/zinc/79/76/95/554797695.db2.gz XVBHRBQDEFKALN-HSZRJFAPSA-N 0 0 488.540 5.925 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008905089 554799289 /nfs/dbraw/zinc/79/92/89/554799289.db2.gz OGBKODDIZYRTFQ-LJQANCHMSA-N 0 0 454.935 5.205 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000008905493 554799963 /nfs/dbraw/zinc/79/99/63/554799963.db2.gz MJGCDWXPMQZVPS-NRFANRHFSA-N 0 0 471.494 5.296 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000008914295 554807276 /nfs/dbraw/zinc/80/72/76/554807276.db2.gz BLZHWFOGHURLAI-UHFFFAOYSA-N 0 0 471.626 5.503 50 30 JKEARN COc1ccc(CC(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C[C@@H]2CCCO2)cc1 ZINC000008916054 554810318 /nfs/dbraw/zinc/81/03/18/554810318.db2.gz XCWIRCYGAKKZAU-SANMLTNESA-N 0 0 491.591 6.063 50 30 JKEARN C=CCSc1ncc(Cl)c(C(=O)Nc2c3ccccc3oc2C(=O)c2ccc(OCC)cc2)n1 ZINC000008916151 554810503 /nfs/dbraw/zinc/81/05/03/554810503.db2.gz QCWRZLNJGHRUAU-UHFFFAOYSA-N 0 0 493.972 6.036 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000008916364 554810694 /nfs/dbraw/zinc/81/06/94/554810694.db2.gz YWQPILYDJWMZCL-AJTFRIOCSA-N 0 0 458.602 5.458 50 30 JKEARN Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccc(I)cc2C)cc1 ZINC000008916566 554810968 /nfs/dbraw/zinc/81/09/68/554810968.db2.gz YDURZCNVUTYIND-OEAKJJBVSA-N 0 0 490.366 5.459 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000008919344 554815966 /nfs/dbraw/zinc/81/59/66/554815966.db2.gz FLFVMHZFYZCTTN-FQEVSTJZSA-N 0 0 484.961 5.213 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008920654 554817440 /nfs/dbraw/zinc/81/74/40/554817440.db2.gz YHPJXIKAEWSTOV-JOCHJYFZSA-N 0 0 476.598 6.011 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 ZINC000008921872 554818861 /nfs/dbraw/zinc/81/88/61/554818861.db2.gz CWKGLTMQAPCFIT-ACSYHNTCSA-N 0 0 499.567 6.669 50 30 JKEARN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Br)cc2)C1(C#N)C#N ZINC000008926453 554823245 /nfs/dbraw/zinc/82/32/45/554823245.db2.gz YUTMQMNAVHTHQS-CYXNTTPDSA-N 0 0 494.392 6.042 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 ZINC000008926931 554824333 /nfs/dbraw/zinc/82/43/33/554824333.db2.gz FRJNRLOEFYVGDY-NFQMXDRXSA-N 0 0 473.594 5.797 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O ZINC000008927626 554824907 /nfs/dbraw/zinc/82/49/07/554824907.db2.gz JKEZDEFIOJYTBA-FQEVSTJZSA-N 0 0 490.341 5.227 50 30 JKEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 ZINC000008927677 554825206 /nfs/dbraw/zinc/82/52/06/554825206.db2.gz YOQSLMCCRJHOCC-MYHFBWBUSA-N 0 0 496.788 5.510 50 30 JKEARN Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)C=Cc3ccco3)c3cc(Br)ccc32)c1 ZINC000008927730 554825214 /nfs/dbraw/zinc/82/52/14/554825214.db2.gz NSLNJRDOWKMWCO-DRUWVYPFSA-N 0 0 480.358 5.066 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000008934722 554829359 /nfs/dbraw/zinc/82/93/59/554829359.db2.gz UFWVVMVEXCCZHM-HSZRJFAPSA-N 0 0 488.540 5.789 50 30 JKEARN Cc1ccc2occ([C@H]3C(C(=O)OC4CCCCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000008934915 554829559 /nfs/dbraw/zinc/82/95/59/554829559.db2.gz YDKPQQMBZXCVTQ-SANMLTNESA-N 0 0 489.612 5.971 50 30 JKEARN Clc1nc2ccccc2cc1CN=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1 ZINC000008934989 554829614 /nfs/dbraw/zinc/82/96/14/554829614.db2.gz GVDGQBXGQXGJEO-MZJWZYIUSA-N 0 0 488.776 6.707 50 30 JKEARN O=C1C=CC(=[NH+][N-]c2cccc(Br)c2)C=C1C=Nc1ccc(-c2nc3ncccc3o2)cc1 ZINC000008935283 554830041 /nfs/dbraw/zinc/83/00/41/554830041.db2.gz RKQAEKDIADLGPM-PDUDLSLDSA-N 0 0 498.340 7.524 50 30 JKEARN C=CCn1c(S[C@H](C)c2nc(=O)c3c(-c4ccco4)csc3[nH]2)nnc1C1CCCCC1 ZINC000008943611 554832599 /nfs/dbraw/zinc/83/25/99/554832599.db2.gz TUHGPZMJDSMTGV-CQSZACIVSA-N 0 0 467.620 5.923 50 30 JKEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951264 554833947 /nfs/dbraw/zinc/83/39/47/554833947.db2.gz JWLIHRJEOIMWEP-QQZPLFJDSA-N 0 0 465.000 5.044 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000008951425 554834493 /nfs/dbraw/zinc/83/44/93/554834493.db2.gz XOLLJONSHTZFHE-RSFOSLOZSA-N 0 0 452.964 5.175 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000008951829 554834949 /nfs/dbraw/zinc/83/49/49/554834949.db2.gz KONAXQKGWYDUTG-ZCVNCVCDSA-N 0 0 482.749 7.776 50 30 biogenic JKEARN CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)S2)cc1 ZINC000008952216 554835552 /nfs/dbraw/zinc/83/55/52/554835552.db2.gz IAVBTDZWYMIMHC-JCMHNJIXSA-N 0 0 451.016 6.945 50 30 JKEARN O=[N+]([O-])c1cc2c(cc1C=NNc1cc(-c3ccccc3)c3cc(Br)ccc3n1)OCO2 ZINC000008952368 554835803 /nfs/dbraw/zinc/83/58/03/554835803.db2.gz DVNLRGNWAGZYDY-BRJLIKDPSA-N 0 0 491.301 5.747 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008952287 554835807 /nfs/dbraw/zinc/83/58/07/554835807.db2.gz VUOMEUGLWKEUEC-QFIPXVFZSA-N 0 0 480.406 5.395 50 30 JKEARN C=CCN1c2cc(NC(=O)c3c(C)onc3-c3ccccc3Cl)ccc2OCC(C)(C)C1=O ZINC000008959554 554837502 /nfs/dbraw/zinc/83/75/02/554837502.db2.gz MRXGDLLWQITDDV-UHFFFAOYSA-N 0 0 465.937 5.493 50 30 JKEARN Cc1ccc(C(=O)Oc2cccc([C@H]3C4=C(NC5=C3C(=O)CC(C)(C)C5)c3ccccc3C4=O)c2)cc1 ZINC000008969596 554843243 /nfs/dbraw/zinc/84/32/43/554843243.db2.gz YWDRMBFBCDMLMT-AREMUKBSSA-N 0 0 489.571 6.152 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3ccc(C(C)(C)C)cc3)nc(Nc3ccc(OC)cc3)n2)cc1 ZINC000008970038 554843516 /nfs/dbraw/zinc/84/35/16/554843516.db2.gz GWUPAPIWFPINHM-RDRPBHBLSA-N 0 0 497.603 6.120 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC(=O)Cc2ccccc2)c1 ZINC000008971616 554844004 /nfs/dbraw/zinc/84/40/04/554844004.db2.gz LKBAYSIMQXOSIN-MHZLTWQESA-N 0 0 489.571 5.772 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000008973689 554844896 /nfs/dbraw/zinc/84/48/96/554844896.db2.gz WEIJMRNTKMTQSZ-HSZRJFAPSA-N 0 0 470.550 5.786 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000008973955 554845207 /nfs/dbraw/zinc/84/52/07/554845207.db2.gz VHFVMKDGARNHKG-JOCHJYFZSA-N 0 0 476.504 5.974 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000008973732 554845217 /nfs/dbraw/zinc/84/52/17/554845217.db2.gz NYAWDMVDAUIFTP-QHCPKHFHSA-N 0 0 490.531 6.481 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000008973984 554845560 /nfs/dbraw/zinc/84/55/60/554845560.db2.gz IYOLFCKUYVMABU-QFIPXVFZSA-N 0 0 492.959 6.489 50 30 JKEARN O=C1C[C@H](c2ccccc2OCc2ccccc2)CC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2 ZINC000008974425 554845811 /nfs/dbraw/zinc/84/58/11/554845811.db2.gz PTYLEWOCZHBIRJ-GPNASLBKSA-N 0 0 472.588 7.245 50 30 JKEARN CN(C)c1ccc([C@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008974724 554846073 /nfs/dbraw/zinc/84/60/73/554846073.db2.gz NQJHNUMHYFRSMZ-MUUNZHRXSA-N 0 0 465.597 6.206 50 30 JKEARN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 ZINC000008980298 554846596 /nfs/dbraw/zinc/84/65/96/554846596.db2.gz VTEFCDSYBGNJHC-QHCPKHFHSA-N 0 0 485.632 5.160 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000008980859 554846756 /nfs/dbraw/zinc/84/67/56/554846756.db2.gz SBWFACLRXIVLDO-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN COc1cc(/C=C2/CCc3ccccc3C2=O)ccc1COc1c(Cl)cc(Cl)cc1Cl ZINC000008984749 554848630 /nfs/dbraw/zinc/84/86/30/554848630.db2.gz STZJVIIUTUOOBT-YVLHZVERSA-N 0 0 473.783 7.447 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000008987722 554850151 /nfs/dbraw/zinc/85/01/51/554850151.db2.gz OCTDSGXSGXEBKZ-OAQYLSRUSA-N 0 0 460.942 6.041 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000008988162 554850692 /nfs/dbraw/zinc/85/06/92/554850692.db2.gz XFJINVFSZXQFOM-QFIPXVFZSA-N 0 0 485.521 5.604 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4cccc(Cl)c4)c3C)C1=O)cn2C ZINC000008990377 554851959 /nfs/dbraw/zinc/85/19/59/554851959.db2.gz CEVDBKFJXCTWJK-BRJLIKDPSA-N 0 0 459.929 6.344 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccccc4OC)c3C)C1=O)cn2C ZINC000008991573 554852644 /nfs/dbraw/zinc/85/26/44/554852644.db2.gz KJMVKJSXZDTTFB-LGJNPRDNSA-N 0 0 455.510 5.699 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008991613 554852882 /nfs/dbraw/zinc/85/28/82/554852882.db2.gz SEIGJZAUBUNLRT-LGJNPRDNSA-N 0 0 453.494 5.814 50 30 JKEARN Cc1ccsc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2C1=O ZINC000008991775 554852911 /nfs/dbraw/zinc/85/29/11/554852911.db2.gz UYGCPBZQCGHJGW-WQRHYEAKSA-N 0 0 477.357 5.203 50 30 JKEARN Cn1cc(/C=C2/Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2ccccc21 ZINC000008993649 554853906 /nfs/dbraw/zinc/85/39/06/554853906.db2.gz MFHOZUXDCDBSSY-BHGWPJFGSA-N 0 0 450.321 6.680 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccccc4Cl)ccc3C2=O)c2cc(OC)ccc21 ZINC000008993542 554853968 /nfs/dbraw/zinc/85/39/68/554853968.db2.gz WVQQGAOQVVHTDO-RPPGKUMJSA-N 0 0 459.929 6.518 50 30 JKEARN CCc1ccc(C(CCC(CC)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(CC)o2)o1 ZINC000008994273 554854154 /nfs/dbraw/zinc/85/41/54/554854154.db2.gz OXSPPPWNNUOTNU-PCLIKHOPSA-N 0 0 468.510 6.604 50 30 JKEARN CCCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1 ZINC000008995447 554856032 /nfs/dbraw/zinc/85/60/32/554856032.db2.gz RLOZEWQURAXNON-AFJIDDCJSA-N 0 0 454.570 6.464 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)c1 ZINC000008996551 554857329 /nfs/dbraw/zinc/85/73/29/554857329.db2.gz AIZNHPHJRYDSIJ-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)o2)c1 ZINC000008996628 554857720 /nfs/dbraw/zinc/85/77/20/554857720.db2.gz ZSNMPRPBVDIQJR-NRFANRHFSA-N 0 0 460.511 5.298 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1C ZINC000008996799 554857834 /nfs/dbraw/zinc/85/78/34/554857834.db2.gz GWXJDGOSJCUEMI-DEOSSOPVSA-N 0 0 484.577 6.013 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000008996904 554858223 /nfs/dbraw/zinc/85/82/23/554858223.db2.gz FPGVIAFICJURJO-OAQYLSRUSA-N 0 0 481.346 5.652 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008996922 554858237 /nfs/dbraw/zinc/85/82/37/554858237.db2.gz GMFLBOHNLMOINS-JOCHJYFZSA-N 0 0 493.357 5.021 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009007532 554860547 /nfs/dbraw/zinc/86/05/47/554860547.db2.gz BCRXAFKPFIYIHG-IBGZPJMESA-N 0 0 497.414 5.986 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(Cl)c3)sc2c1 ZINC000009007539 554860646 /nfs/dbraw/zinc/86/06/46/554860646.db2.gz OARUHYCSIWXUBA-OAQYLSRUSA-N 0 0 460.942 6.041 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1 ZINC000009007540 554860677 /nfs/dbraw/zinc/86/06/77/554860677.db2.gz OARUHYCSIWXUBA-NRFANRHFSA-N 0 0 460.942 6.041 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009007830 554861152 /nfs/dbraw/zinc/86/11/52/554861152.db2.gz SGXASFLAEMHQRY-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009007868 554861608 /nfs/dbraw/zinc/86/16/08/554861608.db2.gz CQRCMEXGGVGVTJ-QFIPXVFZSA-N 0 0 490.968 6.050 50 30 JKEARN C[C@@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1cccc(C#N)c1 ZINC000009051576 554872461 /nfs/dbraw/zinc/87/24/61/554872461.db2.gz WSBUOKISPRBMAC-SNVBAGLBSA-N 0 0 467.428 5.961 50 30 JKEARN C[S@@](=O)[C@H]1CCCC[C@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000009129353 554927300 /nfs/dbraw/zinc/92/73/00/554927300.db2.gz KXSNCHSJSCYGPI-AEYCYMPSSA-N 0 0 468.669 5.493 50 30 JKEARN COc1ccc(N2CCN(c3oc(COc4ccc(-c5ccccc5)cc4)nc3C#N)CC2)cc1 ZINC000009158463 554948344 /nfs/dbraw/zinc/94/83/44/554948344.db2.gz LOERXTWXXYGIOH-UHFFFAOYSA-N 0 0 466.541 5.127 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009270373 555044527 /nfs/dbraw/zinc/04/45/27/555044527.db2.gz RRWPYGGXERCUTL-QHCPKHFHSA-N 0 0 472.541 6.144 50 30 JKEARN N#Cc1c(SCC(=O)OCc2ccccc2)nc2c(c1-c1ccc(Br)cc1)CCC2 ZINC000009282634 555052363 /nfs/dbraw/zinc/05/23/63/555052363.db2.gz ADXZCNLCFCFTFU-UHFFFAOYSA-N 0 0 479.399 5.707 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(N[C@@H](C)c2ccccc2)c1Cc1ccccc1Cl ZINC000009308558 555082448 /nfs/dbraw/zinc/08/24/48/555082448.db2.gz OVLMYCFOBWIULO-IBGZPJMESA-N 0 0 450.973 7.085 50 30 JKEARN Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2N2CCC(Cc3ccccc3)CC2)cc1 ZINC000009308519 555082499 /nfs/dbraw/zinc/08/24/99/555082499.db2.gz BGGFIAFSTGGSAV-UHFFFAOYSA-N 0 0 484.647 7.026 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(N[C@H](C)c2ccccc2)c1Cc1ccccc1Cl ZINC000009308559 555082515 /nfs/dbraw/zinc/08/25/15/555082515.db2.gz OVLMYCFOBWIULO-LJQANCHMSA-N 0 0 450.973 7.085 50 30 JKEARN COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N ZINC000009310676 555086834 /nfs/dbraw/zinc/08/68/34/555086834.db2.gz BHSSAWKGBPKRIJ-OEAKJJBVSA-N 0 0 464.612 5.680 50 30 JKEARN N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccc(OCc3ccccc3)cc1)CCCC2 ZINC000009354810 555119448 /nfs/dbraw/zinc/11/94/48/555119448.db2.gz FOSAOVIRBFUCFW-UHFFFAOYSA-N 0 0 490.628 7.053 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)cc1 ZINC000009355630 555120284 /nfs/dbraw/zinc/12/02/84/555120284.db2.gz SMKUDUIHMPNUQC-UHFFFAOYSA-N 0 0 461.490 5.304 50 30 JKEARN N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000009357115 555122124 /nfs/dbraw/zinc/12/21/24/555122124.db2.gz ASRQITXVNWHLMK-UHFFFAOYSA-N 0 0 485.590 5.486 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)sc2c1CCCC2 ZINC000009368789 555131922 /nfs/dbraw/zinc/13/19/22/555131922.db2.gz VISAFIYFVQHFIW-UHFFFAOYSA-N 0 0 492.651 5.877 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl ZINC000009373457 555135365 /nfs/dbraw/zinc/13/53/65/555135365.db2.gz UWNXAAGPHLKFBQ-UHFFFAOYSA-N 0 0 491.878 5.572 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c1 ZINC000009373897 555135698 /nfs/dbraw/zinc/13/56/98/555135698.db2.gz NXCMJPMEQWCTLR-QHCPKHFHSA-N 0 0 463.917 5.449 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc(=O)c3c(-c4cccs4)csc3[nH]1)CCCCC2 ZINC000009389308 555150103 /nfs/dbraw/zinc/15/01/03/555150103.db2.gz IINXNFWTHLGGBS-UHFFFAOYSA-N 0 0 498.680 5.646 50 30 JKEARN Cc1c(C#N)c(NC(=O)c2cc(Cl)sc2Cl)sc1Cc1ccc2c(c1)OCO2 ZINC000009390678 555151868 /nfs/dbraw/zinc/15/18/68/555151868.db2.gz IRBUCUKOAFMEJH-UHFFFAOYSA-N 0 0 451.356 5.868 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1 ZINC000009425582 555190296 /nfs/dbraw/zinc/19/02/96/555190296.db2.gz QUWLXSBJMJFZJB-PQHDRGKASA-N 0 0 497.617 5.355 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@@](=O)Cc3ccc(Cl)cc3)n2)cc1 ZINC000009433965 555204279 /nfs/dbraw/zinc/20/42/79/555204279.db2.gz YUGNAEWWHMWKBQ-JGCGQSQUSA-N 0 0 458.970 6.257 50 30 JKEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCc4ccc(F)cc4)nnc3c2CO1 ZINC000009448078 555220793 /nfs/dbraw/zinc/22/07/93/555220793.db2.gz RKKXRNHTKQGCQW-UHFFFAOYSA-N 0 0 459.550 5.627 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009463093 555232930 /nfs/dbraw/zinc/23/29/30/555232930.db2.gz VGOWEVQJMDIRDA-GKVSMKOHSA-N 0 0 473.956 5.484 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000009463266 555233166 /nfs/dbraw/zinc/23/31/66/555233166.db2.gz HAGAGQZPDARQHN-HSZRJFAPSA-N 0 0 496.346 5.543 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3s2)cc(OC)c1OCCOc1ccccc1C ZINC000009463203 555233210 /nfs/dbraw/zinc/23/32/10/555233210.db2.gz SQCDKRBZXULOCF-WGOQTCKBSA-N 0 0 463.559 5.526 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009463975 555234966 /nfs/dbraw/zinc/23/49/66/555234966.db2.gz FRLZJBRLEXCIQV-GKVSMKOHSA-N 0 0 473.956 5.484 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)cc2)c1 ZINC000009464100 555235370 /nfs/dbraw/zinc/23/53/70/555235370.db2.gz LSBDIZHXRNNJGW-SANMLTNESA-N 0 0 497.551 5.032 50 30 JKEARN Cc1ccc(C)c(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cc3sccc3n2C)c1 ZINC000009477748 555258938 /nfs/dbraw/zinc/25/89/38/555258938.db2.gz CEJGHZCYYXDOHO-UHFFFAOYSA-N 0 0 455.612 6.268 50 30 JKEARN COc1ccc(Cl)cc1-n1c(SCc2ccccc2C#N)nnc1-c1cc2occc2n1C ZINC000009477816 555259285 /nfs/dbraw/zinc/25/92/85/555259285.db2.gz GDBQERZGUBCJGR-UHFFFAOYSA-N 0 0 475.961 5.845 50 30 JKEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1C#N ZINC000009496254 555280920 /nfs/dbraw/zinc/28/09/20/555280920.db2.gz NLFSLDPXJQCRQG-UHFFFAOYSA-N 0 0 494.671 5.472 50 30 JKEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1C#N ZINC000009496266 555280994 /nfs/dbraw/zinc/28/09/94/555280994.db2.gz GAINWBLZAFCKAI-UHFFFAOYSA-N 0 0 480.663 5.868 50 30 JKEARN CC[C@H](C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O ZINC000009507695 555292713 /nfs/dbraw/zinc/29/27/13/555292713.db2.gz UCJQXBUUNBUIFJ-HNNXBMFYSA-N 0 0 466.632 5.300 50 30 JKEARN CCc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nnc2-c2ccncc2)cc1 ZINC000009508325 555294383 /nfs/dbraw/zinc/29/43/83/555294383.db2.gz WEGXKGHAAKQHDT-UHFFFAOYSA-N 0 0 474.977 5.148 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccco3)n1C1CCCCC1)CCC2 ZINC000009533184 555328162 /nfs/dbraw/zinc/32/81/62/555328162.db2.gz XSAAHPFBPAMQFU-UHFFFAOYSA-N 0 0 453.593 5.196 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1Cl ZINC000009633230 555335987 /nfs/dbraw/zinc/33/59/87/555335987.db2.gz ZOVMHWHURQGRJE-UHFFFAOYSA-N 0 0 457.946 5.461 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1Cl ZINC000013141102 555337998 /nfs/dbraw/zinc/33/79/98/555337998.db2.gz LBOJMBULWLEBAH-UHFFFAOYSA-N 0 0 465.991 5.311 50 30 JKEARN CC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 ZINC000013143158 555341012 /nfs/dbraw/zinc/34/10/12/555341012.db2.gz UBSJSXRIOHCVHQ-CNDSNSFTSA-N 0 0 477.977 5.109 50 30 JKEARN CC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 ZINC000013143156 555341102 /nfs/dbraw/zinc/34/11/02/555341102.db2.gz UBSJSXRIOHCVHQ-RNDJKCMBSA-N 0 0 477.977 5.109 50 30 JKEARN Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cc2s1 ZINC000009638360 555346781 /nfs/dbraw/zinc/34/67/81/555346781.db2.gz BSIBVUZGXSPZJM-UHFFFAOYSA-N 0 0 458.568 5.460 50 30 JKEARN O=c1oc2ccc(Br)cc2cc1-c1cnc(N=NCc2ccc([N+](=O)[O-])cc2)s1 ZINC000009553363 555349285 /nfs/dbraw/zinc/34/92/85/555349285.db2.gz HWXGWCVYSXYVCL-LSFURLLWSA-N 0 0 471.292 5.033 50 30 JKEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000009640088 555349742 /nfs/dbraw/zinc/34/97/42/555349742.db2.gz KDRDFNZDDLMWPP-UHFFFAOYSA-N 0 0 488.594 5.149 50 30 JKEARN CCOc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(Br)c1OCC(=O)N(C)C ZINC000013148601 555349904 /nfs/dbraw/zinc/34/99/04/555349904.db2.gz ODXBCRSGRFLKMZ-FMIVXFBMSA-N 0 0 482.374 5.364 50 30 JKEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCc1nnc(-c2ccc(Cl)cc2)o1 ZINC000013148819 555350479 /nfs/dbraw/zinc/35/04/79/555350479.db2.gz COSJHZYFUOHKNS-UHFFFAOYSA-N 0 0 456.980 5.517 50 30 JKEARN CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1 ZINC000009556357 555350994 /nfs/dbraw/zinc/35/09/94/555350994.db2.gz BWMAFIGTBURRKW-UHFFFAOYSA-N 0 0 475.467 5.908 50 30 JKEARN CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 ZINC000009556359 555350999 /nfs/dbraw/zinc/35/09/99/555350999.db2.gz KDLFXJVTOIFVFY-UHFFFAOYSA-N 0 0 475.467 5.908 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccccc1 ZINC000013150005 555354577 /nfs/dbraw/zinc/35/45/77/555354577.db2.gz NOOGHDWEGDDDJR-HEHNFIMWSA-N 0 0 473.532 5.779 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000009644242 555357081 /nfs/dbraw/zinc/35/70/81/555357081.db2.gz OQJPRBQLPXNDJU-NRFANRHFSA-N 0 0 459.575 5.003 50 30 JKEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013163441 555361264 /nfs/dbraw/zinc/36/12/64/555361264.db2.gz XTZIRKOPVYGVQD-UHFFFAOYSA-N 0 0 486.522 5.076 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S ZINC000009660164 555363934 /nfs/dbraw/zinc/36/39/34/555363934.db2.gz VSQLMLZCIGOUKF-HKOYGPOVSA-N 0 0 497.682 6.228 50 30 JKEARN COc1cccc(OCCOc2ccc(Cl)cc2C=NN=c2[nH]c3ccccc3s2)c1 ZINC000009660284 555363970 /nfs/dbraw/zinc/36/39/70/555363970.db2.gz WUKOWTPYCFCOAD-MFKUBSTISA-N 0 0 453.951 5.862 50 30 JKEARN N#CCCN(C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)c1ccccc1 ZINC000009662548 555368729 /nfs/dbraw/zinc/36/87/29/555368729.db2.gz RHERGPGULXPOTE-UHFFFAOYSA-N 0 0 486.622 5.364 50 30 JKEARN N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)c1ccc2c(c1)OCO2 ZINC000013282889 555370715 /nfs/dbraw/zinc/37/07/15/555370715.db2.gz UXDMAPHBNNADJG-UHFFFAOYSA-N 0 0 462.577 6.114 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2cccc(O)c2)c1 ZINC000013286117 555371701 /nfs/dbraw/zinc/37/17/01/555371701.db2.gz UJRHPAQYZLDHFX-NPGCFZLRSA-N 0 0 480.014 6.533 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(C)cc2C)c1 ZINC000013286132 555371728 /nfs/dbraw/zinc/37/17/28/555371728.db2.gz JLEHTOMBOPCQBV-CNPBBGJZSA-N 0 0 492.069 7.444 50 30 JKEARN Cc1ccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2C)cc1 ZINC000013285782 555371774 /nfs/dbraw/zinc/37/17/74/555371774.db2.gz SHAIRTBIWVRUDE-SMTACHQSSA-N 0 0 478.042 7.136 50 30 JKEARN O=C1c2ccc([O-])c(C[NH+]3CCCCCC3)c2O/C1=C\c1cc2cc(Br)ccc2o1 ZINC000009575758 555371946 /nfs/dbraw/zinc/37/19/46/555371946.db2.gz HXIQKJNOMGJPSZ-XKZIYDEJSA-N 0 0 468.347 5.893 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000013286335 555372082 /nfs/dbraw/zinc/37/20/82/555372082.db2.gz XEEDZXDEIUXRPB-YJOHERITSA-N 0 0 460.024 6.123 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1c(-c2ccc(Cl)cc2Cl)nc2ccccn21 ZINC000013286500 555372435 /nfs/dbraw/zinc/37/24/35/555372435.db2.gz ACWZKDIYSHTTPV-BHGWPJFGSA-N 0 0 461.146 6.527 50 30 JKEARN COc1cccc(-c2cc(/C(C)=N\OCc3ccc4c(c3)OCO4)c(C)n2-c2ccccc2)c1 ZINC000013286648 555372459 /nfs/dbraw/zinc/37/24/59/555372459.db2.gz HRGFBKBAALVDKO-CEUNXORHSA-N 0 0 454.526 6.131 50 30 JKEARN Cc1ccc(/C(=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013303492 555373791 /nfs/dbraw/zinc/37/37/91/555373791.db2.gz BXHPFGTZNHHCFT-ZZIIXHQDSA-N 0 0 482.521 5.998 50 30 JKEARN O=[N+]([O-])c1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1 ZINC000013305351 555374759 /nfs/dbraw/zinc/37/47/59/555374759.db2.gz QUXQGOMQPMEFAJ-MFKUBSTISA-N 0 0 474.318 5.927 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Br)cc2)n1 ZINC000013319900 555375676 /nfs/dbraw/zinc/37/56/76/555375676.db2.gz LCOKWMXTPDTOSZ-JOCHJYFZSA-N 0 0 480.406 5.395 50 30 JKEARN COc1ccc(CSc2nnc3c4c(c(C#N)c(Nc5ccc(C)cc5)n23)CC(C)(C)OC4)cc1 ZINC000009579497 555383341 /nfs/dbraw/zinc/38/33/41/555383341.db2.gz ASUCZYQIXHAWIH-UHFFFAOYSA-N 0 0 485.613 5.805 50 30 JKEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccccc2F)nc1C ZINC000009592232 555406344 /nfs/dbraw/zinc/40/63/44/555406344.db2.gz YRXQYUQYJREXOX-FQEVSTJZSA-N 0 0 490.512 5.098 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 ZINC000009593425 555408689 /nfs/dbraw/zinc/40/86/89/555408689.db2.gz VKUYCQDTHBZYMA-SANMLTNESA-N 0 0 485.511 5.293 50 30 JKEARN Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2Cc1ccccc1C#N ZINC000009599076 555418162 /nfs/dbraw/zinc/41/81/62/555418162.db2.gz DKQROBSKUMSHEU-UHFFFAOYSA-N 0 0 456.354 5.058 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000009602053 555427833 /nfs/dbraw/zinc/42/78/33/555427833.db2.gz KADVACVHEHREAK-WRHNGFHOSA-N 0 0 491.418 7.304 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000009602055 555428243 /nfs/dbraw/zinc/42/82/43/555428243.db2.gz KADVACVHEHREAK-JMQGSBJISA-N 0 0 491.418 7.304 50 30 JKEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4cccc(C)c4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009608844 555436611 /nfs/dbraw/zinc/43/66/11/555436611.db2.gz JKMWVFKBEFYAGG-JOCHJYFZSA-N 0 0 487.625 5.580 50 30 JKEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4cccc(F)c4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009608798 555436697 /nfs/dbraw/zinc/43/66/97/555436697.db2.gz IINUIWHBVRFKBN-OAQYLSRUSA-N 0 0 491.588 5.411 50 30 JKEARN Cc1cccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N3)c1 ZINC000009608888 555437164 /nfs/dbraw/zinc/43/71/64/555437164.db2.gz IQSJNWOXFPZCBT-OAQYLSRUSA-N 0 0 475.589 5.710 50 30 JKEARN N#Cc1cccc(N(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000009720547 555452276 /nfs/dbraw/zinc/45/22/76/555452276.db2.gz SJXANNFDFKDWTC-UHFFFAOYSA-N 0 0 498.585 5.449 50 30 JKEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)nnc1-c1cccs1 ZINC000009619814 555456124 /nfs/dbraw/zinc/45/61/24/555456124.db2.gz OIXKQDBOODCGKH-UHFFFAOYSA-N 0 0 476.631 5.096 50 30 JKEARN Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2Cc2ccco2)c1 ZINC000009619832 555456238 /nfs/dbraw/zinc/45/62/38/555456238.db2.gz MGUSHZKBZXETAY-UHFFFAOYSA-N 0 0 475.599 5.048 50 30 JKEARN CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000009624675 555457382 /nfs/dbraw/zinc/45/73/82/555457382.db2.gz IKDPVIOSESRADE-KRWDZBQOSA-N 0 0 485.675 5.340 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000009730692 555466642 /nfs/dbraw/zinc/46/66/42/555466642.db2.gz FBSHOLPOJPRMRJ-HHHXNRCGSA-N 0 0 475.585 5.238 50 30 JKEARN CCCOc1ccc(/C(CCCCCCC/C(=N\O)c2ccc(OCCC)cc2)=N/O)cc1 ZINC000013511615 555483301 /nfs/dbraw/zinc/48/33/01/555483301.db2.gz RZHRDJMKYOXIAT-TUUFZWAFSA-N 0 0 454.611 7.052 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000013550258 555491227 /nfs/dbraw/zinc/49/12/27/555491227.db2.gz PTDZOZGUYOSANI-RUZDIDTESA-N 0 0 490.987 6.001 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000013553133 555493244 /nfs/dbraw/zinc/49/32/44/555493244.db2.gz DHUPQXIDKSOEHV-HSZRJFAPSA-N 0 0 454.551 5.950 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013555617 555493678 /nfs/dbraw/zinc/49/36/78/555493678.db2.gz STASJWMWUVUFJW-XMMPIXPASA-N 0 0 464.477 5.557 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000019831398 555505331 /nfs/dbraw/zinc/50/53/31/555505331.db2.gz DMLKDQFVGGTHFZ-NIYFSFCBSA-N 0 0 471.578 6.075 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019832346 555505988 /nfs/dbraw/zinc/50/59/88/555505988.db2.gz JEQUZSCIXCRXDF-YADARESESA-N 0 0 480.402 5.762 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019832350 555506083 /nfs/dbraw/zinc/50/60/83/555506083.db2.gz JEQUZSCIXCRXDF-DVECYGJZSA-N 0 0 480.402 5.762 50 30 JKEARN CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000013568502 555506430 /nfs/dbraw/zinc/50/64/30/555506430.db2.gz MVXAVWCZCIWJBG-HMILPKGGSA-N 0 0 453.542 5.461 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1O ZINC000013568649 555506847 /nfs/dbraw/zinc/50/68/47/555506847.db2.gz LKHZJYVLNMCAEB-AKJBCIBTSA-N 0 0 460.505 5.528 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC ZINC000013568643 555506863 /nfs/dbraw/zinc/50/68/63/555506863.db2.gz JJIQQWHXLJHAQO-XGCWNURASA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC ZINC000013568657 555506918 /nfs/dbraw/zinc/50/69/18/555506918.db2.gz GFGQXOOQTYDPFE-YLJYHZDGSA-N 0 0 463.574 5.014 50 30 JKEARN COc1ccc(-c2csc(C3=C(N)N(CCC(c4ccccc4)c4ccccc4)CC3=O)n2)cc1 ZINC000013570028 555508011 /nfs/dbraw/zinc/50/80/11/555508011.db2.gz MAOUTAVDXNKGFH-UHFFFAOYSA-N 0 0 481.621 5.553 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000013570195 555508288 /nfs/dbraw/zinc/50/82/88/555508288.db2.gz CXBNXTDHZAYIHO-QHCPKHFHSA-N 0 0 470.550 5.650 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000013570617 555508871 /nfs/dbraw/zinc/50/88/71/555508871.db2.gz ILYSRJBLCJGTFH-HSZRJFAPSA-N 0 0 486.549 5.799 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(Br)cc1Cl ZINC000019841341 555509013 /nfs/dbraw/zinc/50/90/13/555509013.db2.gz OHCVFERQXRSDNT-UHFFFAOYSA-N 0 0 498.808 6.085 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccc(F)cc1Cl ZINC000019841329 555509014 /nfs/dbraw/zinc/50/90/14/555509014.db2.gz MUFUQZKCEFKWHO-UHFFFAOYSA-N 0 0 451.929 5.851 50 30 JKEARN Cc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(F)cc1Cl ZINC000019841504 555509018 /nfs/dbraw/zinc/50/90/18/555509018.db2.gz ACTWNHSMNVPIDE-UHFFFAOYSA-N 0 0 455.986 6.603 50 30 JKEARN N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Br)cc3)nc1-c1ccccc1)CCCCC2 ZINC000019840941 555509056 /nfs/dbraw/zinc/50/90/56/555509056.db2.gz KOHLDQPHBJJKDG-UHFFFAOYSA-N 0 0 498.428 6.146 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccs2)c1 ZINC000013570691 555509150 /nfs/dbraw/zinc/50/91/50/555509150.db2.gz QSPGSSOYGRWJRI-NRFANRHFSA-N 0 0 476.579 5.766 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)c1 ZINC000013571160 555509646 /nfs/dbraw/zinc/50/96/46/555509646.db2.gz LGZYJYAESPCYRK-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN O=C(NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccccc1F ZINC000019848254 555509798 /nfs/dbraw/zinc/50/97/98/555509798.db2.gz HJDNKXHFAGJLRO-UHFFFAOYSA-N 0 0 466.441 5.573 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 ZINC000019848739 555510578 /nfs/dbraw/zinc/51/05/78/555510578.db2.gz JKUITKSAURBJBC-VPUSJEBWSA-N 0 0 493.534 6.087 50 30 JKEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC1)CCCC2 ZINC000019851406 555511171 /nfs/dbraw/zinc/51/11/71/555511171.db2.gz LGKSYAXWCXQISG-UHFFFAOYSA-N 0 0 496.398 5.753 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000019851361 555511200 /nfs/dbraw/zinc/51/12/00/555511200.db2.gz PVVHMFHEXBJFAS-QFIPXVFZSA-N 0 0 488.937 6.602 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1C ZINC000013573823 555512116 /nfs/dbraw/zinc/51/21/16/555512116.db2.gz CWRGGHCZVVTBGX-UHFFFAOYSA-N 0 0 481.533 6.476 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019854131 555512145 /nfs/dbraw/zinc/51/21/45/555512145.db2.gz UMUJQLOLXINPQS-WINIVTDRSA-N 0 0 453.517 5.221 50 30 JKEARN Cc1cccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c1 ZINC000013573970 555512440 /nfs/dbraw/zinc/51/24/40/555512440.db2.gz YUDWDKIGTNFRMF-UHFFFAOYSA-N 0 0 451.507 6.468 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 ZINC000013574053 555512442 /nfs/dbraw/zinc/51/24/42/555512442.db2.gz HPKZTCROELAVIN-UHFFFAOYSA-N 0 0 467.506 6.168 50 30 JKEARN N#Cc1c(-c2ccccc2F)cc(-c2ccc(Cl)cc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O ZINC000013574098 555512828 /nfs/dbraw/zinc/51/28/28/555512828.db2.gz VWLRKLDOTILICI-UHFFFAOYSA-N 0 0 489.915 6.952 50 30 JKEARN Nc1c2cc3c(nc2sc1C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1)CCCCCC3 ZINC000013574794 555513388 /nfs/dbraw/zinc/51/33/88/555513388.db2.gz HYRNJIDRRCONDJ-BUHFOSPRSA-N 0 0 487.650 6.747 50 30 JKEARN Cc1cccc(-c2cc(-c3ccc(Cl)cc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1 ZINC000013575780 555514677 /nfs/dbraw/zinc/51/46/77/555514677.db2.gz LNWHJRGPBKKUCY-UHFFFAOYSA-N 0 0 458.930 6.704 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccc(Cl)cc1)OCCCO4 ZINC000013576467 555515563 /nfs/dbraw/zinc/51/55/63/555515563.db2.gz GMHMAVDXZPFNSN-NRFANRHFSA-N 0 0 461.989 6.141 50 30 JKEARN CCc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccccc1Cl ZINC000019857500 555518636 /nfs/dbraw/zinc/51/86/36/555518636.db2.gz ZLBARYSLPYVQEM-UHFFFAOYSA-N 0 0 452.023 6.718 50 30 JKEARN N#CCCN1C(=O)COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc(Cl)cc4)n3)cc21 ZINC000019862792 555520477 /nfs/dbraw/zinc/52/04/77/555520477.db2.gz ROQRAZMXKVSHHZ-UHFFFAOYSA-N 0 0 465.940 6.375 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000019867221 555521443 /nfs/dbraw/zinc/52/14/43/555521443.db2.gz VHLSHOHKYXNTAS-FQRUVTKNSA-N 0 0 461.558 5.017 50 30 JKEARN CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc4ccccc4c3)c2C#N)cc1 ZINC000019880079 555525135 /nfs/dbraw/zinc/52/51/35/555525135.db2.gz WWCFMZXELCFRMS-UHFFFAOYSA-N 0 0 462.578 6.326 50 30 JKEARN C[S@@](=O)[C@@H]1CCCC[C@@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000013591470 555525742 /nfs/dbraw/zinc/52/57/42/555525742.db2.gz KXSNCHSJSCYGPI-ZYVYTZIESA-N 0 0 468.669 5.493 50 30 JKEARN COc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 ZINC000013591463 555525864 /nfs/dbraw/zinc/52/58/64/555525864.db2.gz SSZBAEGXERSWHE-JOCHJYFZSA-N 0 0 457.570 5.496 50 30 biogenic JKEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O ZINC000019880986 555526270 /nfs/dbraw/zinc/52/62/70/555526270.db2.gz KUQWWJYTNKBYGY-BXKMTCNYSA-N 0 0 481.976 5.367 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(O)cc2)cc1 ZINC000019881009 555526300 /nfs/dbraw/zinc/52/63/00/555526300.db2.gz FYZRAKPJTBWNPF-DCFHFQCYSA-N 0 0 473.569 5.248 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2I)C2=C(CCCC2=O)N1 ZINC000019881136 555526683 /nfs/dbraw/zinc/52/66/83/555526683.db2.gz GHBPDCCDZKATCA-JOCHJYFZSA-N 0 0 499.348 5.003 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000019881115 555526689 /nfs/dbraw/zinc/52/66/89/555526689.db2.gz DNUFETBHRMAFEB-RNWIMVQKSA-N 0 0 495.575 5.506 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000019890300 555529873 /nfs/dbraw/zinc/52/98/73/555529873.db2.gz JPVWXBYZRAUTQP-NRFANRHFSA-N 0 0 455.327 5.195 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 ZINC000019892611 555530965 /nfs/dbraw/zinc/53/09/65/555530965.db2.gz WNWYRMLAWOBHBG-COYUYZSTSA-N 0 0 493.575 5.546 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 ZINC000019892323 555531011 /nfs/dbraw/zinc/53/10/11/555531011.db2.gz ATMLVPNWUXFMOK-HRFSGMKKSA-N 0 0 493.575 5.548 50 30 JKEARN N#CCCN1C(=O)COc2ccc(-c3cc(-c4ccc(Cl)cc4)cc(-c4ccc(F)cc4)n3)cc21 ZINC000019893959 555531816 /nfs/dbraw/zinc/53/18/16/555531816.db2.gz PIKNUBMCBRHNAD-UHFFFAOYSA-N 0 0 483.930 6.514 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000019912237 555538268 /nfs/dbraw/zinc/53/82/68/555538268.db2.gz UVUIBEKCRAZZJS-HSZRJFAPSA-N 0 0 450.491 5.022 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S ZINC000019913097 555539156 /nfs/dbraw/zinc/53/91/56/555539156.db2.gz CJRVBOAKLZUGNC-CPNJWEJPSA-N 0 0 482.428 5.689 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N3)CCCC2 ZINC000013628116 555539856 /nfs/dbraw/zinc/53/98/56/555539856.db2.gz CQKKSUNLMWOUOI-SUMWQHHRSA-N 0 0 461.469 5.201 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(C(F)(F)F)nc1SCc1cn2cc(Cl)cc(Cl)c2n1 ZINC000013640455 555546949 /nfs/dbraw/zinc/54/69/49/555546949.db2.gz YWQSOUKZSTVBSQ-UHFFFAOYSA-N 0 0 479.314 6.886 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4cccs4)nc4onc(-c5ccccc5)c43)sc2C1 ZINC000013641411 555547527 /nfs/dbraw/zinc/54/75/27/555547527.db2.gz VIEYFJYZLGSPQI-HNNXBMFYSA-N 0 0 496.617 6.929 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3cccs3)nc3onc(-c4ccccc4)c31)CCCCC2 ZINC000013641494 555547535 /nfs/dbraw/zinc/54/75/35/555547535.db2.gz KILHZYUHNICVFV-UHFFFAOYSA-N 0 0 496.617 7.073 50 30 JKEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c2c(n1)onc2-c1ccc2c(c1)OCO2 ZINC000013641182 555547565 /nfs/dbraw/zinc/54/75/65/555547565.db2.gz BWJFNRGMLBOHQH-LBPRGKRZSA-N 0 0 472.526 5.237 50 30 JKEARN Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nn21 ZINC000013644500 555549627 /nfs/dbraw/zinc/54/96/27/555549627.db2.gz IYWWEURHYWQJNB-MRXNPFEDSA-N 0 0 487.633 5.083 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2csc(Cn3cnc4ccccc43)c2)C2=C(CCCC2=O)N1 ZINC000019933275 555550667 /nfs/dbraw/zinc/55/06/67/555550667.db2.gz ISJUWSJVBMGJHE-HHHXNRCGSA-N 0 0 494.620 5.753 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O)N(c1ccccc1)c1ccccc1 ZINC000013653604 555554045 /nfs/dbraw/zinc/55/40/45/555554045.db2.gz RPBJHZUNBFYTFN-ONUIUJJFSA-N 0 0 451.453 6.779 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)N(c1ccccc1)c1ccccc1 ZINC000013653895 555554280 /nfs/dbraw/zinc/55/42/80/555554280.db2.gz TVHDNSCPNTYDDV-YUMHPJSZSA-N 0 0 477.472 6.369 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc2C1=O ZINC000013655321 555555008 /nfs/dbraw/zinc/55/50/08/555555008.db2.gz QMSYVUQCHPRXDG-WDJNEDGGSA-N 0 0 468.914 5.289 50 30 JKEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000013660914 555556202 /nfs/dbraw/zinc/55/62/02/555556202.db2.gz QNEBLEQEBQACIC-DCBAJMHUSA-N 0 0 481.980 5.682 50 30 JKEARN C[C@@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000013681772 555575001 /nfs/dbraw/zinc/57/50/01/555575001.db2.gz QFVXMVUGSDWAHF-KENWVSPPSA-N 0 0 468.347 5.749 50 30 JKEARN O=C1c2ccc(OCc3ccccc3)cc2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000013681983 555575322 /nfs/dbraw/zinc/57/53/22/555575322.db2.gz CDSJGILHNAPKJN-YVNNLAQVSA-N 0 0 465.299 5.511 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)sc2c1CCCC2 ZINC000009980553 555581294 /nfs/dbraw/zinc/58/12/94/555581294.db2.gz GYLVPIVYXIKUOG-LDADJPATSA-N 0 0 466.559 5.422 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCCC ZINC000013688443 555581632 /nfs/dbraw/zinc/58/16/32/555581632.db2.gz BXNPJEYMJGMKCE-LJAQVGFWSA-N 0 0 474.645 7.199 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000013688840 555582269 /nfs/dbraw/zinc/58/22/69/555582269.db2.gz XMCUISIXYCDHFZ-KCWXNJEJSA-N 0 0 494.978 7.147 50 30 JKEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(C(F)(F)F)cc2)S1 ZINC000013689401 555582827 /nfs/dbraw/zinc/58/28/27/555582827.db2.gz DMNBJHJUQPOGKV-MSSAIVSKSA-N 0 0 483.515 5.866 50 30 JKEARN C=C(C)C[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=S)Nc1ccc(C(F)(F)F)cc1 ZINC000013691152 555585143 /nfs/dbraw/zinc/58/51/43/555585143.db2.gz ZTFNLXIZMZIOEK-QHCPKHFHSA-N 0 0 474.548 7.214 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC[S@](=O)Cc1ccc(Cl)cc1 ZINC000009993039 555587595 /nfs/dbraw/zinc/58/75/95/555587595.db2.gz KRLSZNPJNWXLQF-MGBGTMOVSA-N 0 0 489.065 6.982 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[S@@](=O)Cc3ccccc3)n2)cc1 ZINC000009993081 555587619 /nfs/dbraw/zinc/58/76/19/555587619.db2.gz VELTTXWEEUHRMU-MGBGTMOVSA-N 0 0 470.619 6.294 50 30 JKEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000013692970 555587654 /nfs/dbraw/zinc/58/76/54/555587654.db2.gz KEONBQZTWZIZJX-QFIPXVFZSA-N 0 0 489.325 5.369 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@H](O)C[S@@](=O)Cc3ccccc3)n2)cc1 ZINC000009993175 555587916 /nfs/dbraw/zinc/58/79/16/555587916.db2.gz VFSIQDIGAKMPHB-YQPGIBNTSA-N 0 0 498.673 5.998 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@@H](O)C[S@](=O)Cc3ccccc3)n2)cc1 ZINC000009993183 555587931 /nfs/dbraw/zinc/58/79/31/555587931.db2.gz VFSIQDIGAKMPHB-FEERPNRMSA-N 0 0 498.673 5.998 50 30 JKEARN C[S@@](=O)[C@@H]1CCCC[C@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000009993235 555588177 /nfs/dbraw/zinc/58/81/77/555588177.db2.gz KXSNCHSJSCYGPI-WJFIMHFKSA-N 0 0 468.669 5.493 50 30 JKEARN CSc1nc2sc3c(c2c(N=NCc2ccc(F)cc2)n1)CCN(Cc1ccccc1)C3 ZINC000013739403 555606756 /nfs/dbraw/zinc/60/67/56/555606756.db2.gz GYOCXPDAQWONHO-LGJNPRDNSA-N 0 0 463.607 5.557 50 30 JKEARN CCN(CC)C(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)c(OC)c2)c1C#N ZINC000013739520 555607017 /nfs/dbraw/zinc/60/70/17/555607017.db2.gz LDBXCDBMVTUSQU-UHFFFAOYSA-N 0 0 467.616 5.326 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C=CSC3=NC2=O)cc1Cl ZINC000020032382 555607383 /nfs/dbraw/zinc/60/73/83/555607383.db2.gz ASPKXZUQFXNIBR-UIBINATQSA-N 0 0 465.962 5.303 50 30 JKEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000013750536 555609330 /nfs/dbraw/zinc/60/93/30/555609330.db2.gz OPIOSFMNLJODBA-BRJLIKDPSA-N 0 0 458.421 6.462 50 30 JKEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCCC)cc3)N=C2C(F)(F)F)cc1OC ZINC000020035294 555609920 /nfs/dbraw/zinc/60/99/20/555609920.db2.gz MKWUXHWDCHGROZ-RGEXLXHISA-N 0 0 488.462 5.175 50 30 JKEARN O=C1c2ccccc2C2=Nc3ccccc3S[C@H](c3ccc(I)cc3)C12 ZINC000010059695 555610495 /nfs/dbraw/zinc/61/04/95/555610495.db2.gz YWXAKEPGQIILDC-JOCHJYFZSA-N 0 0 467.331 6.158 50 30 JKEARN C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(Cc1ccccc1)C3 ZINC000013756235 555610671 /nfs/dbraw/zinc/61/06/71/555610671.db2.gz MMCPCDAIEUKEBU-UHFFFAOYSA-N 0 0 459.640 5.592 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5Cl)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013770674 555614850 /nfs/dbraw/zinc/61/48/50/555614850.db2.gz TUCSTWBJZDJSTB-NRFANRHFSA-N 0 0 486.959 5.621 50 30 JKEARN O=C1NC(=Nc2cccc(Cl)c2Cl)SC1=C1C(=O)Nc2ccc(Br)cc21 ZINC000013774424 555615461 /nfs/dbraw/zinc/61/54/61/555615461.db2.gz XPPVDRQQRBBRMB-OWBHPGMISA-N 0 0 469.147 5.810 50 30 JKEARN C#CCSc1nnc2n1c1c(c(=O)n2-c2ccc(OC)cc2)C2(CCCCC2)Cc2ccccc2-1 ZINC000013775110 555615832 /nfs/dbraw/zinc/61/58/32/555615832.db2.gz WVJPXWFALHUMCM-UHFFFAOYSA-N 0 0 482.609 5.039 50 30 JKEARN COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1COc1cc(C)c(Cl)cc1C(C)C ZINC000013785379 555618438 /nfs/dbraw/zinc/61/84/38/555618438.db2.gz XEYVFVNRTSSOKH-HYARGMPZSA-N 0 0 461.001 7.572 50 30 JKEARN C=CCN1c2ccccc2[C@]2(Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)C1=O ZINC000013799489 555620686 /nfs/dbraw/zinc/62/06/86/555620686.db2.gz AQCCSAAHTUIMHO-BVAGGSTKSA-N 0 0 486.369 5.378 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000020058109 555621848 /nfs/dbraw/zinc/62/18/48/555621848.db2.gz VBYYTFZTUAOOMF-NFQMXDRXSA-N 0 0 457.570 5.543 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000020058084 555621933 /nfs/dbraw/zinc/62/19/33/555621933.db2.gz PFBXIVZMFILUQU-RACUQHKRSA-N 0 0 489.612 5.797 50 30 JKEARN CC(C)c1ccc(-c2c3c(N)c(C(=O)c4ccc(Br)cc4)sc3nc(N)c2C#N)cc1 ZINC000020064435 555624441 /nfs/dbraw/zinc/62/44/41/555624441.db2.gz QLCRVBMJAFNLQN-UHFFFAOYSA-N 0 0 491.414 6.116 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCCC3)=NC2=O)cc1C ZINC000013809956 555624828 /nfs/dbraw/zinc/62/48/28/555624828.db2.gz BTBAGDVRBXHMNC-LGUFXXKBSA-N 0 0 498.652 6.259 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N ZINC000013810543 555625878 /nfs/dbraw/zinc/62/58/78/555625878.db2.gz JSRDAVDOPIOHGL-DMTNHVFBSA-N 0 0 493.746 6.270 50 30 JKEARN O=C(/C=C/c1ccc(F)cc1)c1ccc(/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000020075707 555628520 /nfs/dbraw/zinc/62/85/20/555628520.db2.gz DKWOVCYSTZBUSH-FSRKCJJNSA-N 0 0 494.478 6.600 50 30 JKEARN C[C@@H]1CC2=C(C[C@H]1/C=N/n1cnc3c4cc(Br)ccc4[nH]c3c1=O)C(C)(C)CCC2 ZINC000013811691 555628721 /nfs/dbraw/zinc/62/87/21/555628721.db2.gz VAZLUDCPUSTMNI-VICMJSGUSA-N 0 0 467.411 6.027 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1 ZINC000020090309 555631849 /nfs/dbraw/zinc/63/18/49/555631849.db2.gz NTYMMBAPZBBCOO-OAQYLSRUSA-N 0 0 452.967 5.254 50 30 JKEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1ccccc1OCC ZINC000013844038 555632984 /nfs/dbraw/zinc/63/29/84/555632984.db2.gz MPPDSPPOGRZTIH-UHFFFAOYSA-N 0 0 480.634 5.470 50 30 JKEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2ccccc2)n1 ZINC000013844087 555633018 /nfs/dbraw/zinc/63/30/18/555633018.db2.gz KZATWLQJJBFZMV-UHFFFAOYSA-N 0 0 476.671 6.756 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccccc1C ZINC000013844378 555633235 /nfs/dbraw/zinc/63/32/35/555633235.db2.gz ZLEMAEIJEKHGQP-JVWAILMASA-N 0 0 457.555 6.101 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)cc1 ZINC000013880288 555638796 /nfs/dbraw/zinc/63/87/96/555638796.db2.gz IPNVYYONDPPYGS-UHFFFAOYSA-N 0 0 484.592 6.614 50 30 JKEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3cn(CC(=O)Nc4cccc(C)c4)c4ccccc34)S2)cc1 ZINC000013880909 555639458 /nfs/dbraw/zinc/63/94/58/555639458.db2.gz QOUMUYICBMDLDL-MFKUBSTISA-N 0 0 496.592 5.489 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1O[C@@H](C)CC ZINC000013881457 555639909 /nfs/dbraw/zinc/63/99/09/555639909.db2.gz AXCBTVDAAUWJGU-QXGSTRBFSA-N 0 0 493.398 6.056 50 30 JKEARN COc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1OC ZINC000013881588 555640197 /nfs/dbraw/zinc/64/01/97/555640197.db2.gz ANSDKFPRIALQBG-FTTVTTNZSA-N 0 0 499.386 5.864 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 ZINC000013881894 555640246 /nfs/dbraw/zinc/64/02/46/555640246.db2.gz QJZSMPSCJQEEPA-XMMPIXPASA-N 0 0 486.033 6.066 50 30 JKEARN COCCN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)S/C1=N\c1ccccc1 ZINC000013881604 555640275 /nfs/dbraw/zinc/64/02/75/555640275.db2.gz ZUIKHOKSZMRPIC-MXHYXOMCSA-N 0 0 482.403 5.490 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2cc(C)cc(C)c2)SC1=S ZINC000013893078 555640894 /nfs/dbraw/zinc/64/08/94/555640894.db2.gz FXBIJBZKVOXAQS-NDENLUEZSA-N 0 0 494.465 6.455 50 30 JKEARN CCOc1ccc(/C=C2/S/C(=N/c3ccc(CC)cc3)NC2=O)cc1I ZINC000013892630 555640928 /nfs/dbraw/zinc/64/09/28/555640928.db2.gz ZTMDCECDEAHSOD-LDADJPATSA-N 0 0 478.355 5.144 50 30 JKEARN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=NN=c2[nH]c3ccccc3s2)cc1C ZINC000013893171 555641132 /nfs/dbraw/zinc/64/11/32/555641132.db2.gz RLQVMJRJNAMPFB-MFKUBSTISA-N 0 0 462.531 5.725 50 30 JKEARN CCOc1ccc(C2=C(/C=N/N3CCCCC3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000013895303 555642721 /nfs/dbraw/zinc/64/27/21/555642721.db2.gz WJUOGYXBZHCCRF-LUNPLWTBSA-N 0 0 456.561 6.632 50 30 JKEARN O=c1oc2ccc(Br)cc2cc1-c1cnc(N=NCc2ccccc2Cl)s1 ZINC000013898672 555645101 /nfs/dbraw/zinc/64/51/01/555645101.db2.gz CLLHZDHJDIZHFP-NUGSKGIGSA-N 0 0 460.740 5.778 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)SC1=S ZINC000013899174 555645823 /nfs/dbraw/zinc/64/58/23/555645823.db2.gz UPRJQMHKULRUBX-ODLFYWEKSA-N 0 0 466.411 5.968 50 30 JKEARN CCOc1cc(/C=C2\CCC/C(=C\c3ccc(OC(C)C)c(OCC)c3)C2=O)ccc1OC(C)C ZINC000013915607 555647319 /nfs/dbraw/zinc/64/73/19/555647319.db2.gz KRFCZHAAUFBNQD-MUPYBJATSA-N 0 0 478.629 7.278 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccccc2Cl)c(C)cc1C ZINC000013915981 555647516 /nfs/dbraw/zinc/64/75/16/555647516.db2.gz PSHRKTWIIKAETR-VWLOTQADSA-N 0 0 465.977 5.677 50 30 JKEARN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O ZINC000013939676 555649636 /nfs/dbraw/zinc/64/96/36/555649636.db2.gz PWLMCRKPIUSDJM-UNOMPAQXSA-N 0 0 472.360 5.015 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccc(OC)cc2)SC1=S ZINC000013940242 555650485 /nfs/dbraw/zinc/65/04/85/555650485.db2.gz YJTKSYOGTPBEDO-UNOMPAQXSA-N 0 0 496.437 5.847 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3cc(C)ccc3C)c(OC)c2)SC1=S ZINC000013940240 555650649 /nfs/dbraw/zinc/65/06/49/555650649.db2.gz DXDRYFCMOHXOHT-STZFKDTASA-N 0 0 490.046 5.810 50 30 JKEARN COc1cc(/C=C2/CC/C(=C/c3ccc(OCCC(C)C)c(OC)c3)C2=O)ccc1OCCC(C)C ZINC000020115320 555652997 /nfs/dbraw/zinc/65/29/97/555652997.db2.gz AOBNWGJYYQSQJE-MFYXSQMNSA-N 0 0 492.656 7.384 50 30 JKEARN CC(C)N1C/C(=C\c2ccc(Br)o2)C(=O)/C(=C\c2ccc(Br)o2)C1 ZINC000020115357 555653031 /nfs/dbraw/zinc/65/30/31/555653031.db2.gz NIYUFFSDZVHMJN-HAKHBUOSSA-N 0 0 455.146 5.158 50 30 JKEARN COc1ccc(/C=C2\CC(c3ccccc3)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000020115491 555653272 /nfs/dbraw/zinc/65/32/72/555653272.db2.gz OOGGPLJEQNSWLZ-KOJZRSEWSA-N 0 0 470.565 6.335 50 30 JKEARN CCOc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OCC)c(OC)c3)C2=O)cc1OC ZINC000020115497 555653318 /nfs/dbraw/zinc/65/33/18/555653318.db2.gz SDIVPKLPIDFCAW-HOFJZWJUSA-N 0 0 478.629 6.993 50 30 JKEARN CCC(C)(C)C1C/C(=C\c2cc(OC)ccc2OC)C(=O)/C(=C/c2cc(OC)ccc2OC)C1 ZINC000020115487 555653328 /nfs/dbraw/zinc/65/33/28/555653328.db2.gz WFSPJHQNFBGNGP-JFMUQQRKSA-N 0 0 464.602 6.603 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCCCOc3ccccc3)c(OC)c2)SC1=S ZINC000013942710 555653763 /nfs/dbraw/zinc/65/37/63/555653763.db2.gz AOKLOUCHZOUJSY-HMMYKYKNSA-N 0 0 476.019 5.584 50 30 JKEARN Cc1ccc2nc(-c3ccc(C)c(N=CC4=CC(=[NH+][N-]c5ccc(Cl)cc5)C=CC4=O)c3)oc2c1 ZINC000013943522 555654755 /nfs/dbraw/zinc/65/47/55/555654755.db2.gz ZUAIRPMTJHRCEI-ZWBTVFMKSA-N 0 0 480.955 8.637 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(Cc3ccc(Cl)cc3)CC2)c1CCC(C)C ZINC000020129788 555655444 /nfs/dbraw/zinc/65/54/44/555655444.db2.gz XRRJOOWNRPCKLT-UHFFFAOYSA-N 0 0 486.063 6.232 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCCOc3cccc(OC)c3)c(OC)c2)SC1=S ZINC000013944060 555655673 /nfs/dbraw/zinc/65/56/73/555655673.db2.gz FTFZXRBKYNMDEC-DEDYPNTBSA-N 0 0 492.018 5.202 50 30 JKEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3ccccc3C(F)(F)F)S2(=O)=O)c1 ZINC000020132806 555657317 /nfs/dbraw/zinc/65/73/17/555657317.db2.gz KLTPOSQKUDLSKJ-HYARGMPZSA-N 0 0 472.488 5.500 50 30 JKEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3ccccc3Br)S2(=O)=O)c1 ZINC000020132820 555657354 /nfs/dbraw/zinc/65/73/54/555657354.db2.gz JMHAKFFDVFXILI-HYARGMPZSA-N 0 0 483.387 5.244 50 30 JKEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3ccc(Br)cc3)S2(=O)=O)c1 ZINC000020132808 555657392 /nfs/dbraw/zinc/65/73/92/555657392.db2.gz HBLSTYGBBRCYJF-HYARGMPZSA-N 0 0 483.387 5.244 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc5ccccc5c4)nn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000020133705 555657928 /nfs/dbraw/zinc/65/79/28/555657928.db2.gz DJTGXYVKSVPXQT-DEOSSOPVSA-N 0 0 483.553 5.654 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@H](c2ccc(Br)cc2)C2C(=O)CCCC2=N3)c(C)c1 ZINC000020134154 555658474 /nfs/dbraw/zinc/65/84/74/555658474.db2.gz QSVQHXQDRIRFQZ-JOCHJYFZSA-N 0 0 495.446 5.972 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4Cl)nn32)cc1 ZINC000020134174 555658508 /nfs/dbraw/zinc/65/85/08/555658508.db2.gz PZMMOCWILBDYNZ-NRFANRHFSA-N 0 0 454.958 5.693 50 30 JKEARN Cc1nc2sc3c(nc(N)c(C#N)c3C)c2c(-c2ccccc2Cl)c1C(=O)Nc1ccccc1 ZINC000020150270 555666621 /nfs/dbraw/zinc/66/66/21/555666621.db2.gz YDTJEJKCPRJYOK-UHFFFAOYSA-N 0 0 483.984 6.488 50 30 JKEARN COc1ccc(Br)cc1/C=C1\CS/C(=C\c2cc(Br)ccc2OC)C1=O ZINC000020151900 555668855 /nfs/dbraw/zinc/66/88/55/555668855.db2.gz SBFXWXYDVWGABL-LBLWACCISA-N 0 0 496.220 5.969 50 30 JKEARN CC[C@H](C)Oc1c(Br)cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)cc1OC ZINC000014008666 555668964 /nfs/dbraw/zinc/66/89/64/555668964.db2.gz RLUJRNBOZPDHER-BXUJETTOSA-N 0 0 475.408 5.835 50 30 JKEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OCC)cc1OC ZINC000014010490 555669980 /nfs/dbraw/zinc/66/99/80/555669980.db2.gz YNKZYVYFPIWMQZ-ZHZULCJRSA-N 0 0 498.373 5.290 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000014010267 555670061 /nfs/dbraw/zinc/67/00/61/555670061.db2.gz UDKKPXHYYWSQIE-UCQKPKSFSA-N 0 0 499.419 6.863 50 30 JKEARN O=C(Cc1nc2ccc(C(=O)NCc3ccncc3)cc2[nH]c1=O)c1ccc(C2CCCCC2)cc1 ZINC000020156514 555676207 /nfs/dbraw/zinc/67/62/07/555676207.db2.gz LLGUTSRYXIZZFA-ONUIUJJFSA-N 0 0 480.568 5.190 50 30 JKEARN C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1ccc(NC(=O)c2ccc(Cl)s2)cc1 ZINC000020159584 555676563 /nfs/dbraw/zinc/67/65/63/555676563.db2.gz NMMSHRVXMNESKL-KBKYJPHKSA-N 0 0 464.950 5.643 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc21 ZINC000020159168 555676675 /nfs/dbraw/zinc/67/66/75/555676675.db2.gz OSYCOFVSIRMMKT-XHVTZDQBSA-N 0 0 495.619 6.552 50 30 JKEARN Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2C#N)cc1 ZINC000020170799 555680384 /nfs/dbraw/zinc/68/03/84/555680384.db2.gz QUDLBZPRKGYXHB-UHFFFAOYSA-N 0 0 467.476 5.132 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000014077400 555680745 /nfs/dbraw/zinc/68/07/45/555680745.db2.gz SEYACWLRMDAUJR-HSZRJFAPSA-N 0 0 487.980 5.142 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2c[nH]c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc23)c1C ZINC000020183304 555690234 /nfs/dbraw/zinc/69/02/34/555690234.db2.gz MMZVLZAQXMLRTK-JVWAILMASA-N 0 0 497.690 5.058 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1csc(C)c1CC ZINC000020191705 555693012 /nfs/dbraw/zinc/69/30/12/555693012.db2.gz PCWNRWWUCSNMEJ-UHFFFAOYSA-N 0 0 488.708 5.693 50 30 JKEARN CCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1 ZINC000020192514 555693719 /nfs/dbraw/zinc/69/37/19/555693719.db2.gz AYUOZTSQQYSPBS-NDEPHWFRSA-N 0 0 469.585 6.097 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCc2cccc(Cl)c2)c1 ZINC000014128676 555697651 /nfs/dbraw/zinc/69/76/51/555697651.db2.gz CUDHOSRMCVLACA-UHFFFAOYSA-N 0 0 475.397 5.305 50 30 JKEARN CCOc1ccc(/N=C/[C@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000020213668 555708004 /nfs/dbraw/zinc/70/80/04/555708004.db2.gz VCPREKLMIRNCAD-CGVHKBLPSA-N 0 0 464.949 5.703 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1[C@@H](C)Oc1cccc(C)c1 ZINC000020214254 555709031 /nfs/dbraw/zinc/70/90/31/555709031.db2.gz ZGWQSOSSHLATEE-QGZVFWFLSA-N 0 0 495.674 5.679 50 30 JKEARN N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2cccc(C(F)(F)F)c2)nc1N1CCCCC1 ZINC000020218945 555713010 /nfs/dbraw/zinc/71/30/10/555713010.db2.gz NWMDUHSNUJOOQU-UHFFFAOYSA-N 0 0 476.329 7.603 50 30 JKEARN N#CC(=NNc1ccc(C(F)(F)F)cc1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1 ZINC000020223862 555717724 /nfs/dbraw/zinc/71/77/24/555717724.db2.gz PIWQPMNPDOEGQB-OKCVXOCRSA-N 0 0 467.394 6.627 50 30 JKEARN O=S(=O)(Oc1c(Cl)cc(Cl)cc1/C=N\c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000020224118 555717996 /nfs/dbraw/zinc/71/79/96/555717996.db2.gz NVUUZNXVFHQINE-BCHBDCPOSA-N 0 0 492.277 6.670 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc1Br ZINC000020258403 555744138 /nfs/dbraw/zinc/74/41/38/555744138.db2.gz ZEAHWKPAAUGZQM-RQBVCSNNSA-N 0 0 489.410 6.534 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc(F)ccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000020272495 555749257 /nfs/dbraw/zinc/74/92/57/555749257.db2.gz IYQOKKQTVWYHRW-QEEIZYTISA-N 0 0 485.552 5.110 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc(F)ccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000020272498 555749310 /nfs/dbraw/zinc/74/93/10/555749310.db2.gz IYQOKKQTVWYHRW-RLJZQAMKSA-N 0 0 485.552 5.110 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1OC ZINC000020322860 555771127 /nfs/dbraw/zinc/77/11/27/555771127.db2.gz SCNHEDRIYNOEPR-CRICUBBOSA-N 0 0 477.557 5.144 50 30 JKEARN COc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000020323281 555771426 /nfs/dbraw/zinc/77/14/26/555771426.db2.gz HYABGUXORPUNIP-HSZRJFAPSA-N 0 0 495.417 5.700 50 30 JKEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(C(F)(F)F)c2)cc1 ZINC000020323412 555771626 /nfs/dbraw/zinc/77/16/26/555771626.db2.gz PQPIVMRCTZMYGF-JOCHJYFZSA-N 0 0 456.464 5.321 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000020323318 555771675 /nfs/dbraw/zinc/77/16/75/555771675.db2.gz FELMNAXECXXPQZ-KBMIEXCESA-N 0 0 465.590 5.861 50 30 JKEARN Cc1cccc(CSc2nc3n(n2)[C@H](c2cccc(Br)c2)C2C(=O)CCCC2=N3)c1 ZINC000020327929 555774186 /nfs/dbraw/zinc/77/41/86/555774186.db2.gz XZAAVSQCAWUINS-OAQYLSRUSA-N 0 0 481.419 5.663 50 30 JKEARN Cc1cc(C)cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1 ZINC000020345339 555779302 /nfs/dbraw/zinc/77/93/02/555779302.db2.gz IDQKPQQYXWTSHI-NDEPHWFRSA-N 0 0 469.585 6.152 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000020351692 555780095 /nfs/dbraw/zinc/78/00/95/555780095.db2.gz WZDQJEYJFNJYAF-FTBPSBKWSA-N 0 0 487.596 5.181 50 30 JKEARN C=C(C)CN(CC)C(=O)COC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1C ZINC000014356457 555795938 /nfs/dbraw/zinc/79/59/38/555795938.db2.gz QMDANKJUDDINTJ-UHFFFAOYSA-N 0 0 482.549 5.933 50 30 JKEARN Cc1ccc(NS(=O)(=O)c2ccc(N=NC3C4CC5CC(C4)CC3C5)c([N+](=O)[O-])c2)c(C)c1 ZINC000014358588 555797628 /nfs/dbraw/zinc/79/76/28/555797628.db2.gz FWTAGNJQQGMZFU-UHFFFAOYSA-N 0 0 468.579 5.236 50 30 JKEARN COc1cc(OC)cc(-c2cc(/C=C/c3ccccc3OC(F)F)c(C#N)c3nc4ccccc4n32)c1 ZINC000014361336 555799584 /nfs/dbraw/zinc/79/95/84/555799584.db2.gz FESOLDOXWLLBKV-VAWYXSNFSA-N 0 0 497.501 6.815 50 30 JKEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc32)c(C#N)c1C ZINC000020563011 555814805 /nfs/dbraw/zinc/81/48/05/555814805.db2.gz SAWKDUXRHQMJAC-UHFFFAOYSA-N 0 0 483.597 5.581 50 30 JKEARN CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1csc(C)c1C ZINC000020572848 555824449 /nfs/dbraw/zinc/82/44/49/555824449.db2.gz MWNFJRAQRRABKN-UHFFFAOYSA-N 0 0 485.704 5.966 50 30 JKEARN CCc1cc2c(CSc3nc4c(c(C(F)(F)F)c3C#N)CCCC4)cc(=O)oc2cc1O ZINC000011865308 555839960 /nfs/dbraw/zinc/83/99/60/555839960.db2.gz VPIHAYGYGSMIRW-UHFFFAOYSA-N 0 0 460.477 5.518 50 30 JKEARN O=C1C(=NN=c2[nH]c3ccccc3s2)c2ccccc2N1Cc1ccc(Cl)cc1Cl ZINC000020615712 555845650 /nfs/dbraw/zinc/84/56/50/555845650.db2.gz QYLGAUFMQFWPRC-LHLOQNFPSA-N 0 0 453.354 5.966 50 30 JKEARN COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]2C1(C#N)C#N ZINC000021946881 555857565 /nfs/dbraw/zinc/85/75/65/555857565.db2.gz JPHLDGAIHDSNEY-NXCFDTQHSA-N 0 0 465.940 5.633 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000021946779 555857599 /nfs/dbraw/zinc/85/75/99/555857599.db2.gz JAZWEPXZIKFPLD-GVAUOCQISA-N 0 0 470.359 6.278 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc2ccccc21 ZINC000022000875 555860991 /nfs/dbraw/zinc/86/09/91/555860991.db2.gz VUDQJAJDKPIEDG-ZGIBFIJWSA-N 0 0 451.529 6.124 50 30 JKEARN N#Cc1c(SCC(=O)N(c2ccccc2)c2ccccc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000015276553 555891907 /nfs/dbraw/zinc/89/19/07/555891907.db2.gz RMILEXCXCAPIPX-UHFFFAOYSA-N 0 0 495.551 7.158 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000022239147 555894911 /nfs/dbraw/zinc/89/49/11/555894911.db2.gz UFYJBPAOGMAWOL-NFQMXDRXSA-N 0 0 497.526 5.734 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2cccc(C)c2)SC1=S ZINC000022241928 555895702 /nfs/dbraw/zinc/89/57/02/555895702.db2.gz JKYXESVOERQKRV-UNOMPAQXSA-N 0 0 480.438 6.147 50 30 JKEARN N#Cc1ccc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 ZINC000012136674 555913750 /nfs/dbraw/zinc/91/37/50/555913750.db2.gz CXUVFIRLXBQCAG-UHFFFAOYSA-N 0 0 457.525 5.436 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000012284812 555949019 /nfs/dbraw/zinc/94/90/19/555949019.db2.gz KLSLDHVUDSWCMC-PKNBQFBNSA-N 0 0 453.719 7.519 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@H](C)c3ccccc3)n2)cc1 ZINC000012383866 555972227 /nfs/dbraw/zinc/97/22/27/555972227.db2.gz UYZPBBBCXZRWNN-OAHLLOKOSA-N 0 0 471.504 5.617 50 30 JKEARN Cc1ccc(C(=O)Nc2cccc([C@H]3C4C(=O)CC(C)(C)CC4=Nc4nc(C(F)(F)F)nn43)c2)cc1 ZINC000012529301 555998959 /nfs/dbraw/zinc/99/89/59/555998959.db2.gz NTOPAHJZTGBHHW-NRFANRHFSA-N 0 0 495.505 5.516 50 30 JKEARN C=CCn1c(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)nnc1-c1ccoc1C ZINC000023053382 556002344 /nfs/dbraw/zinc/00/23/44/556002344.db2.gz KHIFTHYWPRUODX-UHFFFAOYSA-N 0 0 472.614 5.396 50 30 JKEARN N#Cc1cccc(NC(=O)c2cc(-c3cccnc3)nc3c2cnn3Cc2ccccc2Cl)c1 ZINC000012534334 556006349 /nfs/dbraw/zinc/00/63/49/556006349.db2.gz ITBHMPPXURXRHM-UHFFFAOYSA-N 0 0 464.916 5.319 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCCC[C@@H]1C ZINC000012537814 556010955 /nfs/dbraw/zinc/01/09/55/556010955.db2.gz YVZTUYWQGFXSDM-FQEVSTJZSA-N 0 0 462.619 5.203 50 30 JKEARN C=CCn1c(C)cc(C(=O)COC(=O)c2c3ccccc3nc3c2CCCC3=Cc2ccco2)c1C ZINC000012538913 556012150 /nfs/dbraw/zinc/01/21/50/556012150.db2.gz LXVXJKHBOQILIA-HEHNFIMWSA-N 0 0 480.564 6.349 50 30 JKEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccc(F)cc1 ZINC000012541299 556015231 /nfs/dbraw/zinc/01/52/31/556015231.db2.gz FXRNKQRKXWRQNW-HHHXNRCGSA-N 0 0 496.542 5.694 50 30 JKEARN N#CCCN(C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)c1ccccc1 ZINC000012546468 556022537 /nfs/dbraw/zinc/02/25/37/556022537.db2.gz HAGBBWVSOBGJKZ-UHFFFAOYSA-N 0 0 494.542 6.142 50 30 JKEARN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000015840295 556023347 /nfs/dbraw/zinc/02/33/47/556023347.db2.gz JFOQYZLADURICX-JLHYYAGUSA-N 0 0 482.971 5.415 50 30 JKEARN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)Cc2cccc3ccccc32)CC1 ZINC000015840300 556023424 /nfs/dbraw/zinc/02/34/24/556023424.db2.gz KWAOIWCJTKEUFP-OUKQBFOZSA-N 0 0 482.971 5.415 50 30 JKEARN CCc1cc(N(C)CC(=O)Nc2c(Cl)cccc2Cl)n2c3ccccc3nc2c1C#N ZINC000012547422 556024032 /nfs/dbraw/zinc/02/40/32/556024032.db2.gz GJALMWOKUSTJKF-UHFFFAOYSA-N 0 0 452.345 5.303 50 30 JKEARN COc1cc(/C=C/c2cc(-c3cccc(Cl)c3)n3c4ccccc4nc3c2C#N)ccc1O ZINC000012549558 556029580 /nfs/dbraw/zinc/02/95/80/556029580.db2.gz IPCDUGRCZNUWGI-PKNBQFBNSA-N 0 0 451.913 6.564 50 30 JKEARN COc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)c3ccccc32)c1 ZINC000015863158 556037295 /nfs/dbraw/zinc/03/72/95/556037295.db2.gz NEPPRSGKZIZACT-UHFFFAOYSA-N 0 0 499.636 5.447 50 30 JKEARN CCOC(=O)c1c(NC(=O)C[C@H](C)CC(C)(C)C)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023324166 556041050 /nfs/dbraw/zinc/04/10/50/556041050.db2.gz CPAOVNAXBSHDBN-MYUZEXMDSA-N 0 0 466.647 6.276 50 30 JKEARN COc1c2c(Cl)c(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)sc2cc(Cl)c1OC ZINC000023329472 556042280 /nfs/dbraw/zinc/04/22/80/556042280.db2.gz YCOMFLDVRJCLMC-UHFFFAOYSA-N 0 0 488.208 5.788 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCCC1)[C@H]2c1ccco1 ZINC000015867222 556044031 /nfs/dbraw/zinc/04/40/31/556044031.db2.gz UIKHNAGQUHFYFJ-MHZLTWQESA-N 0 0 461.606 5.735 50 30 JKEARN C=CCNC(=S)c1c(-c2ccccc2)c2c3n(c(CNc4ccc(F)cc4)nn13)CCCC2 ZINC000012559512 556050007 /nfs/dbraw/zinc/05/00/07/556050007.db2.gz HYYXZCLAQNNVRT-UHFFFAOYSA-N 0 0 459.594 5.341 50 30 JKEARN O=S(=O)(N=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1)c1ccc(F)cc1 ZINC000012559915 556051073 /nfs/dbraw/zinc/05/10/73/556051073.db2.gz PUQRRGAQTLBOHP-UHFFFAOYSA-N 0 0 456.848 5.746 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCCCOC(C)C)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023426822 556053912 /nfs/dbraw/zinc/05/39/12/556053912.db2.gz GZZXUIXACCLLMW-UHFFFAOYSA-N 0 0 457.618 5.691 50 30 JKEARN CC[C@H](C(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023431333 556055850 /nfs/dbraw/zinc/05/58/50/556055850.db2.gz IRSFRLSDZPUGMW-KYJUHHDHSA-N 0 0 497.639 5.163 50 30 JKEARN CC[C@H](C(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023431324 556055963 /nfs/dbraw/zinc/05/59/63/556055963.db2.gz IRSFRLSDZPUGMW-XZWHSSHBSA-N 0 0 497.639 5.163 50 30 JKEARN CCCN(CCOC)C(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1 ZINC000023434574 556057573 /nfs/dbraw/zinc/05/75/73/556057573.db2.gz LTDXRKGWKOPELJ-UHFFFAOYSA-N 0 0 457.618 5.645 50 30 JKEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1 ZINC000012564485 556060383 /nfs/dbraw/zinc/06/03/83/556060383.db2.gz DFYPAKWGTBKDKV-XMMPIXPASA-N 0 0 462.933 5.438 50 30 JKEARN CCc1ccc(NC(=NC(=O)N2c3ccccc3Sc3ccccc32)Nc2nc(C)cc(C)n2)cc1 ZINC000012564489 556060414 /nfs/dbraw/zinc/06/04/14/556060414.db2.gz NREJSLLTSABSGQ-UHFFFAOYSA-N 0 0 494.624 6.959 50 30 JKEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1 ZINC000012564461 556060468 /nfs/dbraw/zinc/06/04/68/556060468.db2.gz UKSODILNOHCJNQ-XMMPIXPASA-N 0 0 480.923 5.578 50 30 JKEARN Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012564540 556060656 /nfs/dbraw/zinc/06/06/56/556060656.db2.gz YBWVCAOJMRBAIE-HSZRJFAPSA-N 0 0 499.964 7.362 50 30 JKEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccccc1Cl ZINC000012564613 556060976 /nfs/dbraw/zinc/06/09/76/556060976.db2.gz KVLGHEQKJFGEAZ-DEOSSOPVSA-N 0 0 462.933 5.438 50 30 JKEARN COc1ccccc1-c1cccc(-c2cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2)n1 ZINC000023445312 556062418 /nfs/dbraw/zinc/06/24/18/556062418.db2.gz VKZVHIGRORYNIZ-UHFFFAOYSA-N 0 0 472.360 6.196 50 30 JKEARN CCCC[C@H](NC(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1)C(=O)OC ZINC000023446114 556062899 /nfs/dbraw/zinc/06/28/99/556062899.db2.gz NRNBZZIESJEQEH-MHZLTWQESA-N 0 0 485.628 5.608 50 30 JKEARN Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3Cl)cc2[N+](=O)[O-])cc1 ZINC000012565831 556063324 /nfs/dbraw/zinc/06/33/24/556063324.db2.gz LDABDXFLXBFNDJ-ONNFQVAWSA-N 0 0 478.784 7.911 50 30 JKEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)N(C)C1CCCCC1 ZINC000012566149 556063782 /nfs/dbraw/zinc/06/37/82/556063782.db2.gz WBMPFGGRFXXESJ-UHFFFAOYSA-N 0 0 456.656 5.224 50 30 JKEARN COc1cccc(NC(=Nc2ccccc2C)SCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 ZINC000012566618 556064711 /nfs/dbraw/zinc/06/47/11/556064711.db2.gz LHBKACLFHCBIPH-UHFFFAOYSA-N 0 0 465.531 5.811 50 30 JKEARN COC(C)(OC)c1ccc(C#N)c(SCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)n1 ZINC000023449543 556064758 /nfs/dbraw/zinc/06/47/58/556064758.db2.gz ZJGCESAFUQKPKX-UHFFFAOYSA-N 0 0 480.442 6.065 50 30 JKEARN CCOC(=O)c1c(NC(=O)COCc2ccccc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023451059 556065677 /nfs/dbraw/zinc/06/56/77/556065677.db2.gz CQNBGMHZBYYGBL-HHHXNRCGSA-N 0 0 474.582 5.030 50 30 JKEARN COc1cc2c(cc1OC)[C@H](c1c(F)cccc1Cl)N(C(=O)Nc1cccc(C#N)c1)CC2 ZINC000023455428 556068356 /nfs/dbraw/zinc/06/83/56/556068356.db2.gz OPYJDBBTCUUCOP-XMMPIXPASA-N 0 0 465.912 5.548 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(F)c(F)c2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023459132 556071021 /nfs/dbraw/zinc/07/10/21/556071021.db2.gz YGACXHPSDWPBKK-VWLOTQADSA-N 0 0 466.509 5.406 50 30 JKEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccccc2C#N)n3C2CCCC2)C1 ZINC000023460461 556071728 /nfs/dbraw/zinc/07/17/28/556071728.db2.gz ZJFXBFPIOGPGKE-LJQANCHMSA-N 0 0 494.686 5.736 50 30 JKEARN COc1ccc2oc(=O)c(-c3cnc(N=NC(C)c4ccc(Br)cc4)s3)cc2c1 ZINC000023504974 556076100 /nfs/dbraw/zinc/07/61/00/556076100.db2.gz VEUNRVNYMKODPQ-WYMPLXKRSA-N 0 0 470.348 5.524 50 30 JKEARN O=C(/C=C/c1ccc(Cl)cc1)c1ccc2oc3ccc(C(=O)/C=C/c4ccc(Cl)cc4)cc3c2c1 ZINC000023505081 556076117 /nfs/dbraw/zinc/07/61/17/556076117.db2.gz MGJLPZUEXZULAG-ACFHMISVSA-N 0 0 497.377 8.685 50 30 JKEARN O=C(CO/N=C\c1ccccc1)N(Cc1ccccc1)[C@H](Cc1ccccc1)c1ccsc1 ZINC000023549966 556077847 /nfs/dbraw/zinc/07/78/47/556077847.db2.gz DTKPTHIWYFIZEF-OHYDGAEDSA-N 0 0 454.595 6.111 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1-c1ccc(OC)cc1 ZINC000023639856 556081059 /nfs/dbraw/zinc/08/10/59/556081059.db2.gz IEPVYQZKBNFCAI-UHFFFAOYSA-N 0 0 480.615 5.573 50 30 JKEARN Cc1nn(-c2cccc(C)c2)c2c1[C@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000012583702 556081210 /nfs/dbraw/zinc/08/12/10/556081210.db2.gz SLBVMNUPFYCLAB-QFIPXVFZSA-N 0 0 466.412 6.997 50 30 JKEARN COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2ccccc2C#N)cc1 ZINC000012600258 556090072 /nfs/dbraw/zinc/09/00/72/556090072.db2.gz LWEOQSQAUQELEP-UHFFFAOYSA-N 0 0 474.973 5.804 50 30 JKEARN N#Cc1ccccc1NC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1 ZINC000012624112 556092327 /nfs/dbraw/zinc/09/23/27/556092327.db2.gz LOBDZVOVVMSTBU-UHFFFAOYSA-N 0 0 495.992 5.257 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000012628450 556093008 /nfs/dbraw/zinc/09/30/08/556093008.db2.gz CFQVVLBYUZEOEZ-KAYWLYCHSA-N 0 0 495.535 6.080 50 30 JKEARN C[C@H](Sc1nnc(-c2c[nH]c3ccccc32)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000012645013 556097366 /nfs/dbraw/zinc/09/73/66/556097366.db2.gz VPCSQRQOASABAM-INIZCTEOSA-N 0 0 498.999 6.060 50 30 JKEARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)Nc1cc(Cl)ccc1C#N ZINC000015978058 556098155 /nfs/dbraw/zinc/09/81/55/556098155.db2.gz VXJRNQDFKWLFOP-UHFFFAOYSA-N 0 0 493.932 5.198 50 30 JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O ZINC000012661703 556101322 /nfs/dbraw/zinc/10/13/22/556101322.db2.gz NLXAIRBLZJOAOY-INDMYLEISA-N 0 0 488.510 6.738 50 30 biogenic JKEARN C[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)o3)cc2C1 ZINC000012696029 556102680 /nfs/dbraw/zinc/10/26/80/556102680.db2.gz DNZSJSLIDHDXSX-LBPRGKRZSA-N 0 0 470.645 5.466 50 30 JKEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012739150 556107441 /nfs/dbraw/zinc/10/74/41/556107441.db2.gz DXMJOWWPFLQWSA-UHFFFAOYSA-N 0 0 499.411 5.017 50 30 JKEARN COc1cc(/C=C(/C(=O)c2ccc(OC(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000012756023 556108102 /nfs/dbraw/zinc/10/81/02/556108102.db2.gz NVPSBLXTKWAVBZ-STZFKDTASA-N 0 0 473.525 6.064 50 30 JKEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1 ZINC000012756578 556108142 /nfs/dbraw/zinc/10/81/42/556108142.db2.gz QMUHUCTZXYNZFM-HOYKHHGWSA-N 0 0 486.597 5.099 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)nc2sc3c(c2c1=O)CCC3 ZINC000012768787 556110083 /nfs/dbraw/zinc/11/00/83/556110083.db2.gz VINKTPVLZJEAMK-ZDUSSCGKSA-N 0 0 460.024 5.214 50 30 JKEARN C=CCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)nnc1-c1ccc(Br)cc1 ZINC000012772151 556110450 /nfs/dbraw/zinc/11/04/50/556110450.db2.gz SPNQTJLJFUWNFV-LPHOPBHVSA-N 0 0 475.456 5.167 50 30 JKEARN C=CCn1c(COc2cccc(C)c2)nnc1SCc1nnc(-c2ccc(Br)cc2)o1 ZINC000023983080 556110773 /nfs/dbraw/zinc/11/07/73/556110773.db2.gz RYXWEPQTZLULHT-UHFFFAOYSA-N 0 0 498.406 5.456 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000016034313 556118296 /nfs/dbraw/zinc/11/82/96/556118296.db2.gz XHOSHRRIQZEGSZ-GVAUOCQISA-N 0 0 469.466 5.990 50 30 JKEARN CCOc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000012861945 556119716 /nfs/dbraw/zinc/11/97/16/556119716.db2.gz KPBWZSPPNKJWGO-MUUNZHRXSA-N 0 0 485.584 5.933 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3c4ccccc4ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000016037358 556119953 /nfs/dbraw/zinc/11/99/53/556119953.db2.gz VHHUAHNLOIAENO-NHKHRBQYSA-N 0 0 451.529 6.124 50 30 JKEARN C=CCn1c(SC[C@@H](O)COc2ccc(CC#N)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012872566 556121212 /nfs/dbraw/zinc/12/12/12/556121212.db2.gz UQVSVDRZEAJJAR-QFIPXVFZSA-N 0 0 462.619 5.027 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000012875349 556121828 /nfs/dbraw/zinc/12/18/28/556121828.db2.gz LDSFBMPNLCLVMM-UGFGWRJFSA-N 0 0 483.737 7.647 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000012875336 556121891 /nfs/dbraw/zinc/12/18/91/556121891.db2.gz LDSFBMPNLCLVMM-ZEXJDMHGSA-N 0 0 483.737 7.647 50 30 biogenic JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 ZINC000016044005 556123731 /nfs/dbraw/zinc/12/37/31/556123731.db2.gz OEMPTZRCELRMOR-GDLZYMKVSA-N 0 0 497.547 6.813 50 30 JKEARN C=CCn1c(C)nnc1SCC(=O)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000012903486 556125988 /nfs/dbraw/zinc/12/59/88/556125988.db2.gz USRVRTWZWKUVIJ-UHFFFAOYSA-N 0 0 454.615 5.001 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000016185236 556128000 /nfs/dbraw/zinc/12/80/00/556128000.db2.gz IVYGNTQPXLKBRR-MUDXAEFUSA-N 0 0 478.470 7.076 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cccc(C(C)=O)c1 ZINC000016185234 556128011 /nfs/dbraw/zinc/12/80/11/556128011.db2.gz FMTKSSLAIUBSSR-JXAXBCJLSA-N 0 0 472.035 6.317 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000016185233 556128098 /nfs/dbraw/zinc/12/80/98/556128098.db2.gz ZRTLIOCUSWPWLR-JXAXBCJLSA-N 0 0 472.035 6.317 50 30 JKEARN C[C@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccc(C#N)cc1 ZINC000012909573 556128684 /nfs/dbraw/zinc/12/86/84/556128684.db2.gz UCIONBXMYQXQIF-JTQLQIEISA-N 0 0 467.428 5.961 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000016212735 556129323 /nfs/dbraw/zinc/12/93/23/556129323.db2.gz PZAHWHZVEBIDPL-RUZDIDTESA-N 0 0 481.589 5.187 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@H]3[S@@](C)=O)n2)cc1 ZINC000016276218 556132193 /nfs/dbraw/zinc/13/21/93/556132193.db2.gz WRVNLOJHUUABST-FOHPXUSCSA-N 0 0 476.667 5.740 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1OC ZINC000016400707 556137829 /nfs/dbraw/zinc/13/78/29/556137829.db2.gz KXKJNMVREHUWDC-UHFFFAOYSA-N 0 0 491.466 5.526 50 30 JKEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(OCc4ccccn4)c(OC)c3)c2)c1 ZINC000024745689 556147799 /nfs/dbraw/zinc/14/77/99/556147799.db2.gz JSMXSZOXXVXXFX-UHFFFAOYSA-N 0 0 492.531 5.108 50 30 JKEARN C=C(C)CSc1nnc(SCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)s1 ZINC000024754038 556149959 /nfs/dbraw/zinc/14/99/59/556149959.db2.gz CGRLNBLENJPXMO-UHFFFAOYSA-N 0 0 452.026 5.528 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000016713794 556154655 /nfs/dbraw/zinc/15/46/55/556154655.db2.gz SOSWZYPHTUVDJB-HSZRJFAPSA-N 0 0 471.981 5.298 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000016713764 556154685 /nfs/dbraw/zinc/15/46/85/556154685.db2.gz YMESDUXDIRQSLR-VWLOTQADSA-N 0 0 465.590 5.207 50 30 JKEARN CC(C)(C)OC(=O)N1CCc2c(C#N)c(NC(=O)CCCSc3ccccc3)sc2C1 ZINC000012941778 556155215 /nfs/dbraw/zinc/15/52/15/556155215.db2.gz AUWVHQOZQUAIGE-UHFFFAOYSA-N 0 0 457.621 5.424 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016729552 556155232 /nfs/dbraw/zinc/15/52/32/556155232.db2.gz JHAAJAUIGKBGEX-JOCHJYFZSA-N 0 0 477.586 5.371 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000016734807 556155772 /nfs/dbraw/zinc/15/57/72/556155772.db2.gz LDPKOZPHDNLDGC-VWLOTQADSA-N 0 0 482.561 5.501 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000016750465 556156884 /nfs/dbraw/zinc/15/68/84/556156884.db2.gz APRXQKDSQFNQJP-DNOBIOAJSA-N 0 0 476.532 5.337 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCCCCC#N)ccc1Cl ZINC000024829956 556157765 /nfs/dbraw/zinc/15/77/65/556157765.db2.gz UAIWPUYQRGFNAI-UHFFFAOYSA-N 0 0 467.374 5.225 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016805710 556161703 /nfs/dbraw/zinc/16/17/03/556161703.db2.gz BKZXRQYHBBBJMH-RUZDIDTESA-N 0 0 491.971 5.534 50 30 JKEARN O=[N+]([O-])c1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000012957643 556161943 /nfs/dbraw/zinc/16/19/43/556161943.db2.gz KYNLDMIOJBNKHP-DZQKVFKYSA-N 0 0 475.759 7.280 50 30 JKEARN N#Cc1ccc(OS(=O)(=O)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 ZINC000012957404 556161951 /nfs/dbraw/zinc/16/19/51/556161951.db2.gz XXJHPKXXVBFRHI-UHFFFAOYSA-N 0 0 454.813 5.185 50 30 JKEARN O=C1c2c(cccc2Oc2ccc(Cl)cc2)[C@@H](c2ccccc2)/C1=C/c1cc(F)ccc1F ZINC000012960146 556162557 /nfs/dbraw/zinc/16/25/57/556162557.db2.gz ZRHLHBLBSWIZHT-HZHYMEEXSA-N 0 0 458.891 7.822 50 30 JKEARN N#Cc1c(NC(=O)c2ccccc2)n(Cc2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000012960173 556162873 /nfs/dbraw/zinc/16/28/73/556162873.db2.gz QHUOQDLACSDLMI-UHFFFAOYSA-N 0 0 453.545 6.994 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 ZINC000012960601 556162919 /nfs/dbraw/zinc/16/29/19/556162919.db2.gz PFUBVUHOIYQUEK-UHFFFAOYSA-N 0 0 452.513 6.669 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1 ZINC000025076049 556178778 /nfs/dbraw/zinc/17/87/78/556178778.db2.gz CIMNUMMCCYYXEF-AREMUKBSSA-N 0 0 455.598 7.079 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCCOc3ccccc3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025142521 556181586 /nfs/dbraw/zinc/18/15/86/556181586.db2.gz QSYWGGSVGJRHRC-UHFFFAOYSA-N 0 0 477.608 5.955 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccccc1 ZINC000016945003 556182823 /nfs/dbraw/zinc/18/28/23/556182823.db2.gz CEGNZMRYZYVPJT-CCLHPLFOSA-N 0 0 453.498 5.515 50 30 JKEARN COc1ccc(CNC(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)cc1 ZINC000025145876 556184369 /nfs/dbraw/zinc/18/43/69/556184369.db2.gz KIDHQFODXWGJSH-UHFFFAOYSA-N 0 0 477.608 6.085 50 30 JKEARN CCN(Cc1ccccc1)C(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1 ZINC000025147087 556185798 /nfs/dbraw/zinc/18/57/98/556185798.db2.gz YIVHHAAVXOKLEN-UHFFFAOYSA-N 0 0 475.636 6.809 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2OC)c1-c1ccc(C#N)cc1 ZINC000025147755 556186492 /nfs/dbraw/zinc/18/64/92/556186492.db2.gz UVEYEXMOLRWZIZ-UHFFFAOYSA-N 0 0 453.542 6.077 50 30 JKEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)n(-c2cccc(C)c2)n1 ZINC000025147699 556186569 /nfs/dbraw/zinc/18/65/69/556186569.db2.gz GPETYOMFVFYMKA-UHFFFAOYSA-N 0 0 450.498 5.148 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1Br ZINC000016956945 556187602 /nfs/dbraw/zinc/18/76/02/556187602.db2.gz LNNSXOLWTFNGOS-DNTJNYDQSA-N 0 0 458.168 5.194 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000016956754 556187679 /nfs/dbraw/zinc/18/76/79/556187679.db2.gz BXIZWWAZIJBOLW-OAQYLSRUSA-N 0 0 466.306 5.680 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])CC2 ZINC000012995264 556187866 /nfs/dbraw/zinc/18/78/66/556187866.db2.gz PVLQKRQQHPKWSN-QHCPKHFHSA-N 0 0 487.965 5.563 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C#N)cc2)c1-c1ccc(F)c(F)c1 ZINC000025148927 556188370 /nfs/dbraw/zinc/18/83/70/556188370.db2.gz DREZLIBVLRYCJD-UHFFFAOYSA-N 0 0 459.496 6.347 50 30 JKEARN C=CCN(CC=C)C(=O)c1ccc(-n2nc(-c3nnc(C)o3)c(C)c2-c2ccc(F)cc2)cc1 ZINC000025150726 556191553 /nfs/dbraw/zinc/19/15/53/556191553.db2.gz PMBNVPDCBCACGA-UHFFFAOYSA-N 0 0 457.509 5.159 50 30 JKEARN O=C(Nc1cc(-c2ccco2)nn1-c1ccc(C(F)(F)F)cc1)c1cc(F)cc(C(F)(F)F)c1 ZINC000025152281 556193078 /nfs/dbraw/zinc/19/30/78/556193078.db2.gz OSOFSLHTNQPWGC-UHFFFAOYSA-N 0 0 483.343 6.561 50 30 JKEARN C=CCn1c(SCc2ccc(CC)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162130 556200284 /nfs/dbraw/zinc/20/02/84/556200284.db2.gz WGBFGAFSICAEBF-UHFFFAOYSA-N 0 0 462.622 7.201 50 30 JKEARN C=CCn1c(SCc2cc(C)cc(C)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162399 556200551 /nfs/dbraw/zinc/20/05/51/556200551.db2.gz YZKGZZGIWQVUSW-UHFFFAOYSA-N 0 0 462.622 7.255 50 30 JKEARN C=CCn1c(SCc2cccc(F)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025163082 556201084 /nfs/dbraw/zinc/20/10/84/556201084.db2.gz HYGPERRNXLETAP-UHFFFAOYSA-N 0 0 470.548 6.917 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)cc2F)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025163605 556201269 /nfs/dbraw/zinc/20/12/69/556201269.db2.gz RPDLLVBAGPZWBI-UHFFFAOYSA-N 0 0 487.003 7.431 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2-c2ccccc2)c1-c1ccc(C#N)cc1 ZINC000025164183 556201684 /nfs/dbraw/zinc/20/16/84/556201684.db2.gz PEQDYJURTDYWME-UHFFFAOYSA-N 0 0 499.614 7.736 50 30 JKEARN N#Cc1c(Cl)nc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(Cl)c1Cl ZINC000025175803 556202657 /nfs/dbraw/zinc/20/26/57/556202657.db2.gz HORFNOWLFHOCKF-UHFFFAOYSA-N 0 0 478.689 5.286 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000017027192 556206841 /nfs/dbraw/zinc/20/68/41/556206841.db2.gz KJPJDPGDOUVKQM-LGGPFLRQSA-N 0 0 454.545 6.445 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000017041222 556208096 /nfs/dbraw/zinc/20/80/96/556208096.db2.gz WPPMFLDMCOCNRM-NRFANRHFSA-N 0 0 475.589 6.123 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000017041757 556208460 /nfs/dbraw/zinc/20/84/60/556208460.db2.gz PIABEIUZOKXXHA-OAQYLSRUSA-N 0 0 461.587 5.473 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c1C ZINC000025391223 556212095 /nfs/dbraw/zinc/21/20/95/556212095.db2.gz PORHHVRMCYWOKM-UHFFFAOYSA-N 0 0 497.546 5.927 50 30 JKEARN Cc1nc2cc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)ccc2n1-c1ccccc1 ZINC000025398313 556213222 /nfs/dbraw/zinc/21/32/22/556213222.db2.gz OVWNQSBZRMJCFJ-UHFFFAOYSA-N 0 0 466.541 5.054 50 30 JKEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2n1CCc1ccccc1 ZINC000025424962 556215013 /nfs/dbraw/zinc/21/50/13/556215013.db2.gz HZHZTTDINFWELX-UHFFFAOYSA-N 0 0 470.598 5.327 50 30 JKEARN CC(C)c1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017113631 556218639 /nfs/dbraw/zinc/21/86/39/556218639.db2.gz MWHHWEMENGIVRP-QFIPXVFZSA-N 0 0 457.599 6.162 50 30 JKEARN C=CCn1c(-c2sc(NC(=O)c3ccc(COc4ccc(F)cc4)o3)nc2C)n[nH]c1=S ZINC000025515417 556218802 /nfs/dbraw/zinc/21/88/02/556218802.db2.gz QTIBADUFUDGTLZ-UHFFFAOYSA-N 0 0 471.539 5.122 50 30 JKEARN CC(C)c1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000025558054 556220324 /nfs/dbraw/zinc/22/03/24/556220324.db2.gz UGDDJNVGOXYOAM-FZSIALSZSA-N 0 0 485.399 6.236 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)c2ccc(C3CCCCC3)cc2)c(C#N)c1-c1ccc(O)cc1 ZINC000013027723 556221102 /nfs/dbraw/zinc/22/11/02/556221102.db2.gz JNKIYPINPAEYQW-UHFFFAOYSA-N 0 0 468.582 5.802 50 30 JKEARN N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)N1CCc2ccccc2C1 ZINC000025572515 556221914 /nfs/dbraw/zinc/22/19/14/556221914.db2.gz KDHNZFHZUQZGRL-UHFFFAOYSA-N 0 0 483.622 5.003 50 30 JKEARN O=S(=O)(c1ccc(/N=C/c2ccccc2O)cc1)c1ccc(/N=C/c2ccccc2O)cc1 ZINC000017148925 556227133 /nfs/dbraw/zinc/22/71/33/556227133.db2.gz GDUFOHWZCAUCQK-XUIWWLCJSA-N 0 0 456.523 5.432 50 30 JKEARN Cc1ccc(NC(=N[C@H](C)c2ccccc2)C(=N[C@H](C)c2ccccc2)Nc2ccc(C)cc2)cc1 ZINC000017154938 556227992 /nfs/dbraw/zinc/22/79/92/556227992.db2.gz VSQPXAOSEZHHEW-CLJLJLNGSA-N 0 0 474.652 7.765 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000017155935 556228758 /nfs/dbraw/zinc/22/87/58/556228758.db2.gz GEMZEKRBCDJGAL-LJQANCHMSA-N 0 0 478.505 5.086 50 30 JKEARN O=C(N[C@H](c1ccccc1F)[C@H](/N=C/c1ccccc1F)c1ccccc1F)c1ccccc1F ZINC000025694368 556230442 /nfs/dbraw/zinc/23/04/42/556230442.db2.gz NGVGKVUGCWNYSO-HJFWAPJYSA-N 0 0 476.473 6.575 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2Br)o1 ZINC000025694874 556230822 /nfs/dbraw/zinc/23/08/22/556230822.db2.gz GOVIQXHPDZVZNN-UHFFFAOYSA-N 0 0 494.429 6.682 50 30 JKEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017173019 556231635 /nfs/dbraw/zinc/23/16/35/556231635.db2.gz GLPXUQPDTISTAI-HSZRJFAPSA-N 0 0 499.636 5.828 50 30 JKEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 ZINC000025781658 556233996 /nfs/dbraw/zinc/23/39/96/556233996.db2.gz IGSCUNYSYSRLKY-HXUWFJFHSA-N 0 0 472.408 5.148 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2cccc(Cl)c2)c1 ZINC000025781771 556234102 /nfs/dbraw/zinc/23/41/02/556234102.db2.gz IBCOLMCTGDEIPZ-UHFFFAOYSA-N 0 0 490.043 6.892 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2cccs2)cc1 ZINC000025783158 556235036 /nfs/dbraw/zinc/23/50/36/556235036.db2.gz WWUUXIMMSIMKAU-QYBDOPJKSA-N 0 0 471.582 5.152 50 30 JKEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n1 ZINC000026049110 556240229 /nfs/dbraw/zinc/24/02/29/556240229.db2.gz UIHZSQYAZUDRRR-UHFFFAOYSA-N 0 0 470.448 5.413 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1cccc(F)c1 ZINC000017242374 556243071 /nfs/dbraw/zinc/24/30/71/556243071.db2.gz BEBQPLQYRPYWIV-HXUWFJFHSA-N 0 0 461.562 5.814 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1ccc(F)cc1 ZINC000017242442 556243119 /nfs/dbraw/zinc/24/31/19/556243119.db2.gz HYGMWTLZNRWNEQ-HXUWFJFHSA-N 0 0 479.552 5.953 50 30 JKEARN COc1cc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2C(=O)CC(C)(C)CC2=N3)cc(OC)c1OC ZINC000017242696 556243600 /nfs/dbraw/zinc/24/36/00/556243600.db2.gz VQNKNBZVDKCVDZ-JOCHJYFZSA-N 0 0 494.979 5.282 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1cccc(O)c1 ZINC000017242495 556243622 /nfs/dbraw/zinc/24/36/22/556243622.db2.gz IDQMCZZFWQVOJR-HXUWFJFHSA-N 0 0 477.561 5.520 50 30 JKEARN O=c1nc(Nc2ccccc2)ccn1[C@@H](/N=C(/Cl)c1ccccc1)C(Cl)(Cl)Cl ZINC000017282254 556250540 /nfs/dbraw/zinc/25/05/40/556250540.db2.gz OWWPVCCHSWEGEZ-MOROIOLQSA-N 0 0 456.160 5.541 50 30 JKEARN Cc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)cc1Cl ZINC000013055971 556250641 /nfs/dbraw/zinc/25/06/41/556250641.db2.gz STZJYUXPGHGGII-UHFFFAOYSA-N 0 0 493.972 5.046 50 30 JKEARN CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2-c2nc3ccccc3s2)C1 ZINC000017297185 556252472 /nfs/dbraw/zinc/25/24/72/556252472.db2.gz YCOZMHWFVMUCQU-UHFFFAOYSA-N 0 0 488.594 5.663 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1F ZINC000026458878 556254112 /nfs/dbraw/zinc/25/41/12/556254112.db2.gz KEIXZPRNPLUGSA-HSZRJFAPSA-N 0 0 463.505 5.503 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000026459034 556254542 /nfs/dbraw/zinc/25/45/42/556254542.db2.gz YGVBTGSHOICVJM-FQEVSTJZSA-N 0 0 476.287 5.513 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)OC)cc2)nc2scc(-c3cccs3)c2c1=O ZINC000013059149 556254752 /nfs/dbraw/zinc/25/47/52/556254752.db2.gz WRVCQUXBBBGIMU-UHFFFAOYSA-N 0 0 454.598 5.451 50 30 JKEARN CCOc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017307579 556255163 /nfs/dbraw/zinc/25/51/63/556255163.db2.gz RHUAZONFPBEAGQ-OAQYLSRUSA-N 0 0 494.016 6.091 50 30 JKEARN CCN(C(C)=O)c1nc(CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cs1 ZINC000026704204 556259931 /nfs/dbraw/zinc/25/99/31/556259931.db2.gz NKBFSJWQGINBNC-UHFFFAOYSA-N 0 0 468.551 5.822 50 30 JKEARN C[C@H](OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000013068259 556264384 /nfs/dbraw/zinc/26/43/84/556264384.db2.gz ZGPXONZBLYXSGS-KRWDZBQOSA-N 0 0 479.627 5.477 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000026842298 556264488 /nfs/dbraw/zinc/26/44/88/556264488.db2.gz YMAKGQRIHPBHER-WGDIFIGCSA-N 0 0 465.505 5.535 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000026842302 556264495 /nfs/dbraw/zinc/26/44/95/556264495.db2.gz YMAKGQRIHPBHER-MRDQGFSESA-N 0 0 465.505 5.535 50 30 JKEARN N#Cc1ccc(O/C(=N/C2(C(Cl)(Cl)Cl)Oc3ccccc3O2)C(F)(F)F)cc1 ZINC000017729745 556265226 /nfs/dbraw/zinc/26/52/26/556265226.db2.gz FJHANAOBWPERCL-AFUMVMLFSA-N 0 0 451.615 5.393 50 30 JKEARN Cc1cccc(C(=O)N[C@@H](Oc2ccc(C=NNc3ccccc3)cc2)C(Cl)(Cl)Cl)c1 ZINC000026967182 556267539 /nfs/dbraw/zinc/26/75/39/556267539.db2.gz GKTDJTYJWFFCGC-QYJQOTDOSA-N 0 0 476.791 5.946 50 30 JKEARN O=C1[C@@H](c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N1C1CCCCC1 ZINC000017836648 556268364 /nfs/dbraw/zinc/26/83/64/556268364.db2.gz HXTJMLJUPFVEBK-DPPKGPFUSA-N 0 0 455.026 5.096 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccc(C(C)(C)C)cc3)sc2NC(=O)c2ccco2)cc1 ZINC000027016023 556268520 /nfs/dbraw/zinc/26/85/20/556268520.db2.gz GDKZZUMVLIIYQC-JVWAILMASA-N 0 0 458.587 6.707 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000027023778 556271586 /nfs/dbraw/zinc/27/15/86/556271586.db2.gz FWCAMHBZJHGFMU-UHFFFAOYSA-N 0 0 488.367 5.947 50 30 JKEARN FC(F)(F)c1ccc(Cl)c(/N=C/c2ccc(/C=N/c3cc(C(F)(F)F)ccc3Cl)cc2)c1 ZINC000018008961 556275870 /nfs/dbraw/zinc/27/58/70/556275870.db2.gz WCIFLJPWBUTRKD-PHBQLMGTSA-N 0 0 489.246 8.532 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(CC)cc1 ZINC000018037795 556278699 /nfs/dbraw/zinc/27/86/99/556278699.db2.gz GREOJRZCXUZEEL-HMWBEYIWSA-N 0 0 462.402 5.702 50 30 JKEARN CC(=O)c1ccc(N2C(=S)N=C(Nc3c(C)cccc3C)C23CCC(C(C)(C)C)CC3)cc1 ZINC000027471951 556279325 /nfs/dbraw/zinc/27/93/25/556279325.db2.gz AIRNCYMXKDQGEO-UHFFFAOYSA-N 0 0 461.675 6.906 50 30 JKEARN O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)c1ccc2ccccc2c1 ZINC000027474090 556279744 /nfs/dbraw/zinc/27/97/44/556279744.db2.gz SUFBFAIWVGSQCM-MRBAKJGMSA-N 0 0 478.595 8.092 50 30 JKEARN O=C(Nc1cccc(N=CC2=CC(=[NH+][N-]c3ccccc3Cl)C=CC2=O)c1)c1ccccc1Cl ZINC000027472177 556279802 /nfs/dbraw/zinc/27/98/02/556279802.db2.gz IYDACJQRHGNLNO-ALOWENIPSA-N 0 0 489.362 8.117 50 30 JKEARN CCOc1ccc(-c2nc3cc(N=CC4=CC(=[NH+][N-]c5ccc(Cl)cc5)C=CC4=O)ccc3o2)cc1 ZINC000027475253 556280034 /nfs/dbraw/zinc/28/00/34/556280034.db2.gz MRXXIWDMJDWXIQ-GKSAIUDZSA-N 0 0 496.954 8.419 50 30 JKEARN O=C1C=CC(=[NH+][N-]c2cccc(Cl)c2)C=C1C=Nc1ccc(O)c(-c2nc3ccccc3s2)c1 ZINC000027475248 556280137 /nfs/dbraw/zinc/28/01/37/556280137.db2.gz VOLGEQJJVQYMAL-PDUDLSLDSA-N 0 0 484.968 8.194 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccc(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3)cc2)cc1 ZINC000027496028 556280541 /nfs/dbraw/zinc/28/05/41/556280541.db2.gz OCYDRPFTXHUPHZ-QEMNHOCCSA-N 0 0 488.587 6.956 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NC(C)c3ccc(Br)cc3)nc(Nc3ccccc3)n2)n1 ZINC000027498190 556281001 /nfs/dbraw/zinc/28/10/01/556281001.db2.gz SJXAFIHQQXTCIB-LQKURTRISA-N 0 0 477.370 5.016 50 30 JKEARN COc1ccc(C=NNc2nc3ccccc3s2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027519524 556282649 /nfs/dbraw/zinc/28/26/49/556282649.db2.gz IIUMOCITJAUCMU-WSDLNYQXSA-N 0 0 465.447 5.360 50 30 JKEARN COc1ccc2o/c(=N\c3sc4c(c3C#N)CCCC4)c(C(=O)Nc3ccccc3)cc2c1 ZINC000027520253 556283053 /nfs/dbraw/zinc/28/30/53/556283053.db2.gz OWQZEHPOLCQROI-GNVQSUKOSA-N 0 0 455.539 5.738 50 30 JKEARN O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)cc1)c1cccc(Cl)c1 ZINC000027519650 556283089 /nfs/dbraw/zinc/28/30/89/556283089.db2.gz RIHZPHCHXLXOGU-OCSSWDANSA-N 0 0 475.375 7.293 50 30 JKEARN N#Cc1c(/N=c2\oc3ccc4ccccc4c3cc2C(=O)Nc2ccccc2)sc2c1CCCC2 ZINC000027520259 556283339 /nfs/dbraw/zinc/28/33/39/556283339.db2.gz BUXCFEYUGJVFCW-BLCKFSMSSA-N 0 0 475.573 6.883 50 30 JKEARN COc1ccc(/C=N/c2cccc3c(/N=C/c4ccc(OC)cc4OC)cccc23)c(OC)c1 ZINC000018069006 556283511 /nfs/dbraw/zinc/28/35/11/556283511.db2.gz WITIZWWTRUVSIH-YAGSLNJISA-N 0 0 454.526 6.375 50 30 JKEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2Cc2ccccc2)cc1 ZINC000027522367 556286007 /nfs/dbraw/zinc/28/60/07/556286007.db2.gz OSZPWKQTYWWUDL-GUMONVLZSA-N 0 0 489.597 5.254 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccc(F)cc2)cc1 ZINC000027522373 556286076 /nfs/dbraw/zinc/28/60/76/556286076.db2.gz HZWLDPOVIAXOFW-PQHDRGKASA-N 0 0 493.560 5.003 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3cccc(C)c3)S/C2=N\c2ccccc2)cc1 ZINC000027522313 556286098 /nfs/dbraw/zinc/28/60/98/556286098.db2.gz AIESSXGHEAFRME-HZVWYJMBSA-N 0 0 473.598 5.207 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)c1 ZINC000027522336 556286117 /nfs/dbraw/zinc/28/61/17/556286117.db2.gz OEVJOVAVANWTNE-QPRQTZNDSA-N 0 0 497.542 6.174 50 30 JKEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)c(C)c1 ZINC000027522408 556286325 /nfs/dbraw/zinc/28/63/25/556286325.db2.gz ZOCZFJKXQJLYPO-PQHDRGKASA-N 0 0 478.017 6.117 50 30 JKEARN COc1ccc(N2C(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S/C2=N\CCc2ccccc2)cc1 ZINC000027522546 556286397 /nfs/dbraw/zinc/28/63/97/556286397.db2.gz JJNHTVCPAHCEJT-WNMDNWPKSA-N 0 0 494.016 5.425 50 30 JKEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccccc3)S2)cc1 ZINC000027522586 556286688 /nfs/dbraw/zinc/28/66/88/556286688.db2.gz OJUYEXATWYVPKT-MLNTVTBVSA-N 0 0 489.597 5.254 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl ZINC000013095452 556287710 /nfs/dbraw/zinc/28/77/10/556287710.db2.gz XECUUIFDMOUZKM-UHFFFAOYSA-N 0 0 486.380 5.499 50 30 JKEARN Cc1cc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc([N+](=O)[O-])c1C ZINC000027527391 556287820 /nfs/dbraw/zinc/28/78/20/556287820.db2.gz WUEQBINXKAZQEC-SSEXGKCCSA-N 0 0 492.575 7.934 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000018107600 556288520 /nfs/dbraw/zinc/28/85/20/556288520.db2.gz VHRDKJPTQVRUAT-HHHXNRCGSA-N 0 0 452.554 6.152 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc(OC)c1OC ZINC000018106913 556288559 /nfs/dbraw/zinc/28/85/59/556288559.db2.gz HRVLEZPULQITFY-QUGAMOGWSA-N 0 0 457.530 5.087 50 30 JKEARN C=CC[C@@H](Nc1ccc(Cc2ccc(N[C@@H](CC=C)c3ccc(C)cc3)cc2)cc1)c1ccc(C)cc1 ZINC000018116416 556289726 /nfs/dbraw/zinc/28/97/26/556289726.db2.gz JRVCPQZDJWRIRA-HJWAMQHWSA-N 0 0 486.703 9.353 50 30 JKEARN C=CCc1ccccc1OCCOc1c(Cl)cc(C=C2SC(=S)NC2=O)cc1OC ZINC000027527897 556289730 /nfs/dbraw/zinc/28/97/30/556289730.db2.gz NDBHGWZYGVERFC-UYRXBGFRSA-N 0 0 461.992 5.864 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccco2)cc1OC ZINC000018120567 556290352 /nfs/dbraw/zinc/29/03/52/556290352.db2.gz XORHDAIAVIRLJQ-CLYVBNDRSA-N 0 0 458.514 5.217 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CCC3)cc1 ZINC000027531058 556291430 /nfs/dbraw/zinc/29/14/30/556291430.db2.gz WTTPIHKNLYEYKZ-RUZDIDTESA-N 0 0 495.535 5.268 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000018127070 556291485 /nfs/dbraw/zinc/29/14/85/556291485.db2.gz BMKKRERLNWFVBS-GDLZYMKVSA-N 0 0 478.592 6.181 50 30 JKEARN COc1ccc(N2C(=O)C[C@@H](SC(=NCc3ccc(Cl)cc3)Nc3ccccc3)C2=O)cc1 ZINC000018126809 556291491 /nfs/dbraw/zinc/29/14/91/556291491.db2.gz YXDPJJAKDSONOT-JOCHJYFZSA-N 0 0 479.989 5.191 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000013096919 556292088 /nfs/dbraw/zinc/29/20/88/556292088.db2.gz GQGJBSVTYSHKDL-UHFFFAOYSA-N 0 0 467.424 6.054 50 30 JKEARN Cc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc32)c(C)c1 ZINC000018130786 556292603 /nfs/dbraw/zinc/29/26/03/556292603.db2.gz YWWHTVJCWACECD-SGWCAAJKSA-N 0 0 485.392 5.981 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc([N+](=O)[O-])ccc2Cl)nc1 ZINC000027532753 556292722 /nfs/dbraw/zinc/29/27/22/556292722.db2.gz WIDUJQFKUNCNHT-QFIPXVFZSA-N 0 0 480.952 5.194 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000027532635 556292793 /nfs/dbraw/zinc/29/27/93/556292793.db2.gz UJDIFPMGVFPXCL-QHCPKHFHSA-N 0 0 489.597 5.253 50 30 JKEARN CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000018140198 556292763 /nfs/dbraw/zinc/29/27/63/556292763.db2.gz LSTOTWVPWBNINQ-OAQYLSRUSA-N 0 0 467.660 5.725 50 30 JKEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000018137779 556292831 /nfs/dbraw/zinc/29/28/31/556292831.db2.gz ZVXNSLLIGIHBLO-HSZRJFAPSA-N 0 0 456.508 6.504 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027532943 556293267 /nfs/dbraw/zinc/29/32/67/556293267.db2.gz XKVQWRKPLSWCOQ-QFIPXVFZSA-N 0 0 461.562 5.678 50 30 JKEARN Cc1cc(Br)ccc1/N=C/c1ccc(/C=N/c2ccc(Br)cc2C)cc1 ZINC000018140977 556293224 /nfs/dbraw/zinc/29/32/24/556293224.db2.gz OPMCYVBWXGBRET-BKHCZYBLSA-N 0 0 470.208 7.330 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000027547177 556294926 /nfs/dbraw/zinc/29/49/26/556294926.db2.gz NWBJTZQCIDKQJU-CCLHPLFOSA-N 0 0 486.974 6.479 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547776 556295083 /nfs/dbraw/zinc/29/50/83/556295083.db2.gz RHNKETPYPMXLIC-DEOSSOPVSA-N 0 0 497.561 6.014 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547933 556295130 /nfs/dbraw/zinc/29/51/30/556295130.db2.gz RCXZMIQGFIMJBS-MUUNZHRXSA-N 0 0 496.582 6.861 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000027547648 556295218 /nfs/dbraw/zinc/29/52/18/556295218.db2.gz UWPOMKCAEHACPE-HSZRJFAPSA-N 0 0 450.579 5.790 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000027547891 556295237 /nfs/dbraw/zinc/29/52/37/556295237.db2.gz WQEIHSQIQUXCQK-JOCHJYFZSA-N 0 0 456.464 5.321 50 30 JKEARN O=C1C[C@H](SC(=NCCc2ccccc2)Nc2cccc(Cl)c2)C(=O)N1c1ccc(F)cc1 ZINC000018156066 556295469 /nfs/dbraw/zinc/29/54/69/556295469.db2.gz XITIBDZYLSWZEI-QFIPXVFZSA-N 0 0 481.980 5.364 50 30 JKEARN CCCCC1CCC(c2nc(C#N)c(N=NCc3cc(Br)c(O)c(OC)c3)o2)CC1 ZINC000027562606 556297225 /nfs/dbraw/zinc/29/72/25/556297225.db2.gz ZNRVAGIYWAMRFW-DHRITJCHSA-N 0 0 475.387 5.933 50 30 JKEARN COc1cc(OC)cc(C(=O)N=C(Nc2nc(C)cc(C)n2)Nc2cc(Cl)ccc2Cl)c1 ZINC000018167017 556297328 /nfs/dbraw/zinc/29/73/28/556297328.db2.gz UCJFAOYQBQKCKJ-UHFFFAOYSA-N 0 0 474.348 5.138 50 30 JKEARN COc1cc(OC)c(/N=C/c2ccc(/C=N/c3cc(Cl)c(OC)cc3OC)cc2)cc1Cl ZINC000018169583 556297590 /nfs/dbraw/zinc/29/75/90/556297590.db2.gz ZUHOVKHTPAFKTF-OCHFTUDZSA-N 0 0 473.356 6.529 50 30 JKEARN N#Cc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])cc2)cc1 ZINC000013098645 556297729 /nfs/dbraw/zinc/29/77/29/556297729.db2.gz IHAIJNCHDCEQGW-UHFFFAOYSA-N 0 0 463.515 5.100 50 30 JKEARN N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCCC2 ZINC000018172566 556298014 /nfs/dbraw/zinc/29/80/14/556298014.db2.gz HFBCDRPTDHZQMK-UHFFFAOYSA-N 0 0 488.422 6.690 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000018178951 556298699 /nfs/dbraw/zinc/29/86/99/556298699.db2.gz OBKLFTRSMQPSCU-AFJIDDCJSA-N 0 0 486.999 6.659 50 30 JKEARN CCCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC ZINC000027572044 556298912 /nfs/dbraw/zinc/29/89/12/556298912.db2.gz TVOOYIWDYVTPSZ-UHFFFAOYSA-N 0 0 474.395 5.338 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000018179660 556299035 /nfs/dbraw/zinc/29/90/35/556299035.db2.gz BYBNUCJSRXDEHK-SANMLTNESA-N 0 0 485.455 7.717 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1cccc(Cl)c1Cl ZINC000018180974 556299447 /nfs/dbraw/zinc/29/94/47/556299447.db2.gz HPZNLZJVTGUMSG-FQEVSTJZSA-N 0 0 483.317 6.699 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3Cl)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000018181978 556299712 /nfs/dbraw/zinc/29/97/12/556299712.db2.gz RMBIKHSYPXKBPM-WRONEBCDSA-N 0 0 471.000 6.959 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Oc2cccc(C)c2)ccc1Cl ZINC000013101493 556301692 /nfs/dbraw/zinc/30/16/92/556301692.db2.gz MOFXDDVXYIXARP-UHFFFAOYSA-N 0 0 476.381 5.902 50 30 JKEARN N#Cc1ccc(Sc2ccc(Oc3cccc(Sc4ccc(C#N)c(C#N)c4)c3)cc2)cc1C#N ZINC000018194740 556301962 /nfs/dbraw/zinc/30/19/62/556301962.db2.gz ZDLBBRQPHPNEEV-UHFFFAOYSA-N 0 0 486.581 7.268 50 30 JKEARN Fc1ccc(NN=C(CSc2ncc(-c3ccccc3)n2-c2ccccc2)c2ccccc2)cc1 ZINC000018194511 556302083 /nfs/dbraw/zinc/30/20/83/556302083.db2.gz UWPIJJROIIXPKO-KGGMANCPSA-N 0 0 478.596 7.287 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000018196881 556303411 /nfs/dbraw/zinc/30/34/11/556303411.db2.gz GKYMQVJNQJBIRN-AOMKIAJQSA-N 0 0 484.537 5.094 50 30 JKEARN Cc1nn(Cc2ccccc2)c2c1[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)O2 ZINC000018196840 556303419 /nfs/dbraw/zinc/30/34/19/556303419.db2.gz BAAOHNPKLZNMPV-GDLZYMKVSA-N 0 0 476.576 6.350 50 30 JKEARN CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000018197558 556304063 /nfs/dbraw/zinc/30/40/63/556304063.db2.gz YFLPAOFLOIYWEN-QUGAMOGWSA-N 0 0 461.583 6.122 50 30 JKEARN CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018197562 556304065 /nfs/dbraw/zinc/30/40/65/556304065.db2.gz YFLPAOFLOIYWEN-QLXKLKPCSA-N 0 0 461.583 6.122 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cccc(OCc4ccccc4)c3)C12 ZINC000018197944 556304690 /nfs/dbraw/zinc/30/46/90/556304690.db2.gz VPHQXIPVFDLYFC-UQBPGWFLSA-N 0 0 454.555 5.334 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3c(Cl)cccc3Cl)C2)cc1OC ZINC000018197999 556304735 /nfs/dbraw/zinc/30/47/35/556304735.db2.gz QRDFSQJWBXVQMM-DMZKTXOQSA-N 0 0 471.344 5.018 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)cc3Cl)C2)cc1OC ZINC000018198468 556305659 /nfs/dbraw/zinc/30/56/59/556305659.db2.gz NBNFLEJOXVJPJF-WHEQGISXSA-N 0 0 471.344 5.018 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000018199337 556307008 /nfs/dbraw/zinc/30/70/08/556307008.db2.gz RBHNHBXTLDINBO-NRFANRHFSA-N 0 0 452.327 5.647 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)c(OC)c1 ZINC000027792643 556307173 /nfs/dbraw/zinc/30/71/73/556307173.db2.gz VRFHMENKUKHTSN-QFIPXVFZSA-N 0 0 497.595 5.382 50 30 JKEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000027792656 556307282 /nfs/dbraw/zinc/30/72/82/556307282.db2.gz ARATXIGCYHOBTK-QFIPXVFZSA-N 0 0 467.569 5.373 50 30 JKEARN COc1cc2c(c(OC)c1)[C@@H](c1cccnc1)C1=C(C[C@H](c3ccc(OC)c(OC)c3)CC1=O)N2 ZINC000018199770 556307347 /nfs/dbraw/zinc/30/73/47/556307347.db2.gz NOQHFWPUGDTGQQ-QYBDOPJKSA-N 0 0 472.541 5.074 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC ZINC000018200015 556307500 /nfs/dbraw/zinc/30/75/00/556307500.db2.gz QFBSGLBMYKGSRS-WRHNGFHOSA-N 0 0 499.563 5.708 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccc2)OCO4)cc(OC)c1OC ZINC000018200008 556307569 /nfs/dbraw/zinc/30/75/69/556307569.db2.gz ZZHQVLBAJRHKQV-CRYYWNKWSA-N 0 0 485.536 5.399 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)c(C)c2)OCO4)cc1OC ZINC000018199959 556307592 /nfs/dbraw/zinc/30/75/92/556307592.db2.gz SQHWZNNZQRSREE-ACSYHNTCSA-N 0 0 483.564 6.008 50 30 JKEARN COc1cc2c(c(OC)c1)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 ZINC000018200344 556307887 /nfs/dbraw/zinc/30/78/87/556307887.db2.gz LVGNBAZWTHWUOI-XMMPIXPASA-N 0 0 463.618 6.569 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@H]2c1cccc(F)c1 ZINC000018200569 556308253 /nfs/dbraw/zinc/30/82/53/556308253.db2.gz UWMAJMRYCMSLOD-OPAMFIHVSA-N 0 0 457.530 5.324 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000018200590 556308301 /nfs/dbraw/zinc/30/83/01/556308301.db2.gz DVNWJSJAKRHOGN-VBKZILBWSA-N 0 0 485.462 5.110 50 30 JKEARN COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1cccc(C#N)c1 ZINC000013109623 556309045 /nfs/dbraw/zinc/30/90/45/556309045.db2.gz WANKRWFXNPLJDX-UHFFFAOYSA-N 0 0 465.509 5.298 50 30 JKEARN O=C1N/C(=N\N=C\c2ccccc2C(F)(F)F)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000018209113 556310234 /nfs/dbraw/zinc/31/02/34/556310234.db2.gz ONGRCSTYJSDDJW-IDDUFPAYSA-N 0 0 459.465 5.184 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC ZINC000027987732 556310872 /nfs/dbraw/zinc/31/08/72/556310872.db2.gz OFMZPPOKISLSNG-HHHXNRCGSA-N 0 0 485.540 5.311 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cccs2)c1 ZINC000013110243 556311697 /nfs/dbraw/zinc/31/16/97/556311697.db2.gz QGTPDFCVKZRTPQ-UHFFFAOYSA-N 0 0 481.426 5.366 50 30 JKEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC ZINC000028052235 556314581 /nfs/dbraw/zinc/31/45/81/556314581.db2.gz YXBVARCFLPSIBW-CMJOXMDJSA-N 0 0 480.948 5.620 50 30 JKEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000028052271 556314661 /nfs/dbraw/zinc/31/46/61/556314661.db2.gz MSHJQMQYWZGZPL-HJPURHCSSA-N 0 0 450.922 5.699 50 30 JKEARN CCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000018244432 556314697 /nfs/dbraw/zinc/31/46/97/556314697.db2.gz LGLOCJGYXKXHLL-RUZDIDTESA-N 0 0 478.589 5.656 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000018244265 556314743 /nfs/dbraw/zinc/31/47/43/556314743.db2.gz SELXHWILDMMDPY-MUUNZHRXSA-N 0 0 481.552 5.981 50 30 JKEARN COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1OC ZINC000018244428 556314766 /nfs/dbraw/zinc/31/47/66/556314766.db2.gz YQVIGXSXDHPUDU-SANMLTNESA-N 0 0 478.589 5.511 50 30 JKEARN CCOc1ccccc1[C@@H]1c2c(C)noc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 ZINC000028052650 556314950 /nfs/dbraw/zinc/31/49/50/556314950.db2.gz FBKIIWLMPSGCDD-SSOJOUAXSA-N 0 0 460.530 5.357 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Br)cc2)cc1OC ZINC000028052576 556314963 /nfs/dbraw/zinc/31/49/63/556314963.db2.gz OJAFZBLKUKUHIF-QMHKHESXSA-N 0 0 495.373 5.721 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(SC)cc2)cc1OC ZINC000028052702 556314985 /nfs/dbraw/zinc/31/49/85/556314985.db2.gz HKHSPJOWDWZOOD-MZNJEOGPSA-N 0 0 462.571 5.680 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(SC)cc2)cc1OC ZINC000028052701 556314991 /nfs/dbraw/zinc/31/49/91/556314991.db2.gz HKHSPJOWDWZOOD-BXKMTCNYSA-N 0 0 462.571 5.680 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(Br)c2)cc1OC ZINC000028052581 556315015 /nfs/dbraw/zinc/31/50/15/556315015.db2.gz CCKICCXFPIYKCQ-HJPURHCSSA-N 0 0 495.373 5.721 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(F)cc3)C2)c1 ZINC000018250717 556316170 /nfs/dbraw/zinc/31/61/70/556316170.db2.gz DJRTZFBDRLDZCA-WTYVLRPYSA-N 0 0 456.517 5.755 50 30 JKEARN COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 ZINC000018250024 556316294 /nfs/dbraw/zinc/31/62/94/556316294.db2.gz YPEHFRBIXCMZQI-MHZLTWQESA-N 0 0 452.554 6.152 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCCCC)c1 ZINC000018250066 556316343 /nfs/dbraw/zinc/31/63/43/556316343.db2.gz WMDXJCIHSAHGSX-PMERELPUSA-N 0 0 488.672 7.589 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccc(Cl)cc4Cl)c3C)C1=O)cn2C ZINC000028182504 556316375 /nfs/dbraw/zinc/31/63/75/556316375.db2.gz KGAPRSARQCWBAO-MRUKODCESA-N 0 0 494.374 6.997 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4ccc(F)cc4Cl)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182559 556316382 /nfs/dbraw/zinc/31/63/82/556316382.db2.gz LQWYWWOEPPRANG-KALUYTGESA-N 0 0 477.919 6.658 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccccc4OC)c3C)C1=O)cn2C ZINC000028182479 556316411 /nfs/dbraw/zinc/31/64/11/556316411.db2.gz KJMVKJSXZDTTFB-ZMFRSBBQSA-N 0 0 455.510 5.699 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4c(Cl)cccc4Cl)c3C)C2=O)c2ccccc21 ZINC000028182612 556316611 /nfs/dbraw/zinc/31/66/11/556316611.db2.gz CTSXUJCOGLSPHN-MXAYSNPKSA-N 0 0 478.375 7.472 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4cccc(Cl)c4)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182602 556316719 /nfs/dbraw/zinc/31/67/19/556316719.db2.gz QXNQAQXDYXAOEF-ZMFRSBBQSA-N 0 0 473.956 6.827 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2ccccc21 ZINC000028182577 556316730 /nfs/dbraw/zinc/31/67/30/556316730.db2.gz AMEBVVLGDYDCOI-ROTLSHHCSA-N 0 0 464.348 7.163 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1cccs1 ZINC000018250744 556316684 /nfs/dbraw/zinc/31/66/84/556316684.db2.gz LYWQNZVLCGBJLO-KCWXNJEJSA-N 0 0 470.638 7.229 50 30 JKEARN C=CCOc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Br ZINC000018254825 556317029 /nfs/dbraw/zinc/31/70/29/556317029.db2.gz FRBUQWPCNHONOX-MHWRWJLKSA-N 0 0 484.202 6.212 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+](CC(C)C)CC(C)C)C2=O)c2cc(OC)ccc21 ZINC000028182816 556317055 /nfs/dbraw/zinc/31/70/55/556317055.db2.gz OAIYMNINIDQUMT-PPDIBHTLSA-N 0 0 476.617 6.106 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1OC ZINC000018275821 556318229 /nfs/dbraw/zinc/31/82/29/556318229.db2.gz AAVSBUOOBGXKPG-XDBZFTIUSA-N 0 0 470.525 5.412 50 30 JKEARN CCCCCOc1ccc(NC(=NC(=O)c2ccc([N+](=O)[O-])cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000018276809 556318287 /nfs/dbraw/zinc/31/82/87/556318287.db2.gz LXQTWWKABUUBTL-UHFFFAOYSA-N 0 0 476.537 5.291 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc1OC ZINC000018285570 556318913 /nfs/dbraw/zinc/31/89/13/556318913.db2.gz OIBFQQVVLVEPFR-CLYVBNDRSA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000018286107 556318973 /nfs/dbraw/zinc/31/89/73/556318973.db2.gz OHMXCTHUTYFUBL-XRHLQHRESA-N 0 0 471.513 5.592 50 30 JKEARN COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(Cn4cccn4)c3)C2=O)cc1Cn1cccn1 ZINC000013120446 556333154 /nfs/dbraw/zinc/33/31/54/556333154.db2.gz WCIHYANSSPDYMO-DFEHQXHXSA-N 0 0 480.568 5.023 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000019229031 556336448 /nfs/dbraw/zinc/33/64/48/556336448.db2.gz PBOKXLNCOJFFQS-HXUWFJFHSA-N 0 0 462.384 5.013 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)c(C)c2)c1 ZINC000013121616 556338707 /nfs/dbraw/zinc/33/87/07/556338707.db2.gz GWQRJIFRVGOGDW-UHFFFAOYSA-N 0 0 489.424 6.244 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 ZINC000019315250 556340594 /nfs/dbraw/zinc/34/05/94/556340594.db2.gz VDQHMGHQVLZSMN-NRFANRHFSA-N 0 0 458.396 5.539 50 30 JKEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc3cc(Cl)ccc3s2)c1C#N ZINC000013128168 556346495 /nfs/dbraw/zinc/34/64/95/556346495.db2.gz NCLSIQHDWMXNLA-OAHLLOKOSA-N 0 0 461.012 5.150 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000019535628 556353021 /nfs/dbraw/zinc/35/30/21/556353021.db2.gz MCVJWFNBRQOJOE-QFIPXVFZSA-N 0 0 470.396 6.341 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019535951 556353287 /nfs/dbraw/zinc/35/32/87/556353287.db2.gz PCYFNTSSCWGCPH-VWLOTQADSA-N 0 0 461.558 5.051 50 30 JKEARN N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc32)c1 ZINC000013129597 556353286 /nfs/dbraw/zinc/35/32/86/556353286.db2.gz VRRMWUMLQDIDKM-UHFFFAOYSA-N 0 0 486.325 5.331 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccccc2Cc2ccccc2)c1 ZINC000013131219 556357155 /nfs/dbraw/zinc/35/71/55/556357155.db2.gz XYERBEDNGJOBTD-UHFFFAOYSA-N 0 0 477.589 6.132 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(Cl)cc3)C2)c1 ZINC000013131925 556358078 /nfs/dbraw/zinc/35/80/78/556358078.db2.gz KUWUYCRBXSUNMO-JLTOFOAXSA-N 0 0 474.870 5.375 50 30 JKEARN CCCCCCc1cccc(/C(C)=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000019626183 556358588 /nfs/dbraw/zinc/35/85/88/556358588.db2.gz ZFJDXCDUBYKFPR-HMZBKAONSA-N 0 0 453.674 6.941 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019637948 556359056 /nfs/dbraw/zinc/35/90/56/556359056.db2.gz JIKWEXGASHVISE-XMMPIXPASA-N 0 0 451.563 5.092 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019638647 556359057 /nfs/dbraw/zinc/35/90/57/556359057.db2.gz KZYMTJLJRLRFOP-OAQYLSRUSA-N 0 0 459.970 5.144 50 30 JKEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019637952 556359073 /nfs/dbraw/zinc/35/90/73/556359073.db2.gz JIKWEXGASHVISE-DEOSSOPVSA-N 0 0 451.563 5.092 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2ccccc2Cl)o1 ZINC000019706877 556361108 /nfs/dbraw/zinc/36/11/08/556361108.db2.gz DSGLXYQVWSUILT-UHFFFAOYSA-N 0 0 453.922 5.293 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019760455 556366446 /nfs/dbraw/zinc/36/64/46/556366446.db2.gz TYADCZUONSYQFA-KDYSTLNUSA-N 0 0 486.568 5.832 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019760452 556366457 /nfs/dbraw/zinc/36/64/57/556366457.db2.gz TYADCZUONSYQFA-ZBLYBZFDSA-N 0 0 486.568 5.832 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019760502 556366787 /nfs/dbraw/zinc/36/67/87/556366787.db2.gz BZCMGWNRCVFGIK-IDISGSTGSA-N 0 0 457.570 5.630 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccncc2)cc1 ZINC000019760742 556366822 /nfs/dbraw/zinc/36/68/22/556366822.db2.gz QSIMVHYUETVKLU-OUTSHDOLSA-N 0 0 494.591 5.238 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccncc2)cc1 ZINC000019760997 556366845 /nfs/dbraw/zinc/36/68/45/556366845.db2.gz ZNSRYKOOOBMWBH-IDISGSTGSA-N 0 0 472.585 5.328 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019762647 556367432 /nfs/dbraw/zinc/36/74/32/556367432.db2.gz XNRULAKNJFTCMV-QDPGVEIFSA-N 0 0 465.549 5.497 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019762537 556367473 /nfs/dbraw/zinc/36/74/73/556367473.db2.gz VRVYMIQDHOYEAQ-LXFBAYGMSA-N 0 0 480.564 5.065 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019762640 556367502 /nfs/dbraw/zinc/36/75/02/556367502.db2.gz JSWLGXVJSXIICK-FIPFOOKPSA-N 0 0 480.564 5.065 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC ZINC000019770192 556367833 /nfs/dbraw/zinc/36/78/33/556367833.db2.gz BELUHBIMHWJRBB-IQGLISFBSA-N 0 0 496.003 5.670 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019770890 556368467 /nfs/dbraw/zinc/36/84/67/556368467.db2.gz DDVRRJZOCQWIET-CJAUYULYSA-N 0 0 481.976 5.282 50 30 JKEARN O=C(Oc1ccc([C@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1)c1ccc(F)cc1 ZINC000019772604 556368885 /nfs/dbraw/zinc/36/88/85/556368885.db2.gz SPQUZHAMFFIRPS-AHWVRZQESA-N 0 0 465.480 5.451 50 30 JKEARN COc1ccc(Br)cc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000019774892 556369521 /nfs/dbraw/zinc/36/95/21/556369521.db2.gz ZINKTPLZHCGHAU-DEOSSOPVSA-N 0 0 496.401 5.212 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1 ZINC000019794369 556373379 /nfs/dbraw/zinc/37/33/79/556373379.db2.gz XMNWHRAGTWPXSE-RUZDIDTESA-N 0 0 496.950 5.532 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2I)C2=C(CCCC2=O)N1 ZINC000019798102 556375906 /nfs/dbraw/zinc/37/59/06/556375906.db2.gz PFIDWIAUTLSSHF-NRFANRHFSA-N 0 0 491.369 5.135 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000019800421 556377484 /nfs/dbraw/zinc/37/74/84/556377484.db2.gz NUDSEFCAEFEEHQ-AREMUKBSSA-N 0 0 499.538 5.545 50 30 JKEARN COc1ccc([C@](C#N)(CCC(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)C(C)C)cc1OC ZINC000019800657 556377939 /nfs/dbraw/zinc/37/79/39/556377939.db2.gz RCPYIMMXGZNWRE-LJAQVGFWSA-N 0 0 497.680 6.105 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1Cl ZINC000019804639 556379044 /nfs/dbraw/zinc/37/90/44/556379044.db2.gz NHMBBXZJQAFHBA-DEOSSOPVSA-N 0 0 471.940 5.660 50 30 JKEARN CCCc1cc(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n2c3ccccc3nc2c1C#N ZINC000019807869 556379420 /nfs/dbraw/zinc/37/94/20/556379420.db2.gz LTCUJQRYJXLRRM-UHFFFAOYSA-N 0 0 478.427 5.941 50 30 JKEARN C=CCc1ccccc1OCCn1cccc1/C=C1/C(=N)N2N=C(C3CCCCC3)SC2=NC1=O ZINC000030855791 556379761 /nfs/dbraw/zinc/37/97/61/556379761.db2.gz WGFCSZNBENETPL-JIRDZSKUSA-N 0 0 487.629 5.495 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 ZINC000019809006 556380196 /nfs/dbraw/zinc/38/01/96/556380196.db2.gz WBORJUFEOBSVPB-WAIKUNEKSA-N 0 0 473.685 5.776 50 30 JKEARN CCCc1cc(N2CCN(Cc3cc(Cl)ccc3OC)CC2)n2c3ccccc3nc2c1C#N ZINC000019809226 556380302 /nfs/dbraw/zinc/38/03/02/556380302.db2.gz HDXAKORZPARTDS-UHFFFAOYSA-N 0 0 474.008 5.296 50 30 JKEARN c1ccc2c(c1)-c1ccccc1C2(c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1 ZINC000031334026 556396107 /nfs/dbraw/zinc/39/61/07/556396107.db2.gz LCSAOPVSVLGDLE-WMPKNSHKSA-N 0 0 462.545 5.605 50 30 JKEARN CCOc1ccc([C@]2(C(=O)O[C@H](C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1 ZINC000031333215 556396123 /nfs/dbraw/zinc/39/61/23/556396123.db2.gz CGTWCAVZZBLHQH-NOZRDPDXSA-N 0 0 482.363 6.501 50 30 in-vitro JKEARN COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019827816 556397364 /nfs/dbraw/zinc/39/73/64/556397364.db2.gz MCQJRUBNZXIJBD-AREMUKBSSA-N 0 0 475.585 5.094 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2F)cc1 ZINC000019830883 556397602 /nfs/dbraw/zinc/39/76/02/556397602.db2.gz IALJCBWTJKHTMS-PPHZAIPVSA-N 0 0 475.560 5.682 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2F)cc1 ZINC000019830884 556397715 /nfs/dbraw/zinc/39/77/15/556397715.db2.gz IALJCBWTJKHTMS-WINIVTDRSA-N 0 0 475.560 5.682 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC(F)(F)F)cc1 ZINC000019831288 556398337 /nfs/dbraw/zinc/39/83/37/556398337.db2.gz UKZIHELSCDNITF-VBKZILBWSA-N 0 0 463.477 5.181 50 30 JKEARN Cc1ccc(C(=O)Nc2sc(N=NCc3cccc([N+](=O)[O-])c3)nc2-c2ccc(C)cc2)cc1 ZINC000031829216 556408618 /nfs/dbraw/zinc/40/86/18/556408618.db2.gz YFGVKCXYMPGSCP-YSMPRRRNSA-N 0 0 471.542 6.033 50 30 JKEARN COc1ccc(Br)cc1/C=N/N=C1/S[C@@H](C)C(=O)N1Cc1cccc2ccccc21 ZINC000031879788 556409381 /nfs/dbraw/zinc/40/93/81/556409381.db2.gz GDFOLGCBAKLQLZ-WSZVJZFASA-N 0 0 482.403 5.465 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccccc3F)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000032123419 556426283 /nfs/dbraw/zinc/42/62/83/556426283.db2.gz KXMGXIIFFUFPFI-GTWSWNCMSA-N 0 0 495.606 5.968 50 30 JKEARN COc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1ccccc1 ZINC000032465073 556436025 /nfs/dbraw/zinc/43/60/25/556436025.db2.gz QQGVLZIMXPZCLU-WKIKZPBSSA-N 0 0 479.296 6.502 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)ccc1O ZINC000032496220 556436752 /nfs/dbraw/zinc/43/67/52/556436752.db2.gz IZSVXGUFGSQFFO-YSMPRRRNSA-N 0 0 475.346 5.733 50 30 JKEARN CN(/N=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000032496199 556436781 /nfs/dbraw/zinc/43/67/81/556436781.db2.gz ZPGBLNAZBRVBCC-QQXSKIMKSA-N 0 0 488.345 5.952 50 30 JKEARN CCC[NH+](CCC)Cc1c2c(c(C)cc1[O-])C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000032501343 556437081 /nfs/dbraw/zinc/43/70/81/556437081.db2.gz IOCUQFODUWHCSS-XKZIYDEJSA-N 0 0 484.390 6.448 50 30 JKEARN N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCc1ccc2c(c1)OCO2 ZINC000032594055 556448511 /nfs/dbraw/zinc/44/85/11/556448511.db2.gz RJJAXOVLXFHNGK-UHFFFAOYSA-N 0 0 459.889 5.786 50 30 JKEARN CCOC(=O)[C@@H]1CCCN(c2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)C1 ZINC000032594136 556448592 /nfs/dbraw/zinc/44/85/92/556448592.db2.gz ROWALGQTFKJWFS-GOSISDBHSA-N 0 0 465.937 5.225 50 30 JKEARN C=CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc(-c4ccc(OC)cc4)no2)CCCC3)cc1 ZINC000032624573 556454605 /nfs/dbraw/zinc/45/46/05/556454605.db2.gz NPCRALCPGDBINE-UHFFFAOYSA-N 0 0 487.581 6.170 50 30 JKEARN COc1cc(C(=O)/C(=C/c2ccc(OC(F)F)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000032642223 556465507 /nfs/dbraw/zinc/46/55/07/556465507.db2.gz ZMGNQIKBUQGJAF-PDGQHHTCSA-N 0 0 480.467 5.614 50 30 JKEARN Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000032718839 556473555 /nfs/dbraw/zinc/47/35/55/556473555.db2.gz MZUDMMYZSWREFI-HNNXBMFYSA-N 0 0 454.555 5.004 50 30 JKEARN C=CCn1c(=O)c2c(-c3cccs3)csc2nc1SCc1nc(-c2ccco2)no1 ZINC000032754385 556486440 /nfs/dbraw/zinc/48/64/40/556486440.db2.gz HAWQYVTVQCYALD-UHFFFAOYSA-N 0 0 454.558 5.308 50 30 JKEARN Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(Oc3ccccc3C#N)nc2)cc1 ZINC000032915380 556539003 /nfs/dbraw/zinc/53/90/03/556539003.db2.gz URFFSPDGTNRHAD-UHFFFAOYSA-N 0 0 473.492 5.005 50 30 JKEARN Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4cc(C)cc(C)c4)NC3=O)o2)c(Br)c1 ZINC000032916758 556540848 /nfs/dbraw/zinc/54/08/48/556540848.db2.gz KROCTOVNHTWXIH-CIAFOILYSA-N 0 0 467.388 6.526 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000032916773 556540877 /nfs/dbraw/zinc/54/08/77/556540877.db2.gz LBHASNIDDPOAFA-LPYMAVHISA-N 0 0 480.431 6.365 50 30 JKEARN Cc1cc(S[C@@H](C)C(=O)NCc2cccc(NC(=O)C(C)C)c2)n2c3ccccc3nc2c1C#N ZINC000032933204 556548801 /nfs/dbraw/zinc/54/88/01/556548801.db2.gz REZYIXXRTHNHDA-SFHVURJKSA-N 0 0 485.613 5.059 50 30 JKEARN COc1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943057 556553312 /nfs/dbraw/zinc/55/33/12/556553312.db2.gz QSROVRBNAHNAJX-UHFFFAOYSA-N 0 0 476.964 5.279 50 30 biogenic JKEARN CCc1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943075 556553360 /nfs/dbraw/zinc/55/33/60/556553360.db2.gz QHQMMGXKTFUIFG-UHFFFAOYSA-N 0 0 470.573 5.188 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943066 556553394 /nfs/dbraw/zinc/55/33/94/556553394.db2.gz CAFRMYDZYVZYJA-UHFFFAOYSA-N 0 0 470.573 5.188 50 30 biogenic JKEARN CCOc1ccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943071 556553471 /nfs/dbraw/zinc/55/34/71/556553471.db2.gz ACUXJIAHHNHUCF-UHFFFAOYSA-N 0 0 486.572 5.024 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2C)cc1OCC ZINC000032943150 556553528 /nfs/dbraw/zinc/55/35/28/556553528.db2.gz NICVTWRYFMIXGR-UHFFFAOYSA-N 0 0 484.600 5.714 50 30 JKEARN Cc1ccc(C)n1-c1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)cc1 ZINC000032943172 556553922 /nfs/dbraw/zinc/55/39/22/556553922.db2.gz GNSSLCDFDFJUHG-UHFFFAOYSA-N 0 0 493.586 6.155 50 30 JKEARN Cc1ccc(C)n1-c1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2)cc1 ZINC000032943169 556554011 /nfs/dbraw/zinc/55/40/11/556554011.db2.gz YJZQVKZZJQCKCI-UHFFFAOYSA-N 0 0 475.596 6.016 50 30 JKEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)c(Cl)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943212 556554137 /nfs/dbraw/zinc/55/41/37/556554137.db2.gz QBWAZDCUEFJUNM-UHFFFAOYSA-N 0 0 462.956 6.018 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943226 556554181 /nfs/dbraw/zinc/55/41/81/556554181.db2.gz JHMJMYLESDQNAX-UHFFFAOYSA-N 0 0 460.965 5.661 50 30 JKEARN Cc1ccc(C)c(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943326 556554776 /nfs/dbraw/zinc/55/47/76/556554776.db2.gz DDFNOKXXQUMXDV-UHFFFAOYSA-N 0 0 453.590 5.291 50 30 JKEARN CC(C)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943359 556554782 /nfs/dbraw/zinc/55/47/82/556554782.db2.gz OONXHYXAIPPYDE-UHFFFAOYSA-N 0 0 468.557 5.461 50 30 JKEARN Cc1ccc(NC(=NC(=O)c2cccc(Br)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943350 556554798 /nfs/dbraw/zinc/55/47/98/556554798.db2.gz SHJIVEXWLMAQSQ-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN Cc1c(Cl)cccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12 ZINC000032943312 556554811 /nfs/dbraw/zinc/55/48/11/556554811.db2.gz NQVFVTKRDUVWKF-UHFFFAOYSA-N 0 0 474.948 5.299 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)ccc2C)cc1OC ZINC000032943331 556554817 /nfs/dbraw/zinc/55/48/17/556554817.db2.gz AOZKMZJLWYNAMP-UHFFFAOYSA-N 0 0 470.573 5.243 50 30 biogenic JKEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943415 556555113 /nfs/dbraw/zinc/55/51/13/556555113.db2.gz FIDSQKZBWCKCSG-UHFFFAOYSA-N 0 0 478.955 5.718 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2C)cc1 ZINC000032943451 556555136 /nfs/dbraw/zinc/55/51/36/556555136.db2.gz UEYUXNPAYMTTPM-UHFFFAOYSA-N 0 0 454.574 5.624 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(F)c1)c1ccc(Br)cc1 ZINC000032943466 556555412 /nfs/dbraw/zinc/55/54/12/556555412.db2.gz JNGIIYODNSBOPL-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Br)c1)c1ccccc1 ZINC000032943503 556555490 /nfs/dbraw/zinc/55/54/90/556555490.db2.gz ZMAJAZZTSHSQJI-UHFFFAOYSA-N 0 0 461.363 5.371 50 30 JKEARN COc1ccccc1NC(=NC(=O)c1cccc(C)c1)N1CCN(c2cc(C)ccc2C)CC1 ZINC000032946195 556560770 /nfs/dbraw/zinc/56/07/70/556560770.db2.gz QKFDORKPZOXHCH-UHFFFAOYSA-N 0 0 456.590 5.051 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253530627 560038721 /nfs/dbraw/zinc/03/87/21/560038721.db2.gz ODSSDTBFHAYYMD-KNZBCXELSA-N 0 0 468.766 8.596 50 30 biogenic,in-vitro JKEARN CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000073220104 560046925 /nfs/dbraw/zinc/04/69/25/560046925.db2.gz GUWHMEMJBCLEBP-WJTDDFOZSA-N 0 0 488.753 9.476 50 30 biogenic,in-vitro JKEARN CCCC[S@@](=O)C[C@@H](O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000008589853 562942424 /nfs/dbraw/zinc/94/24/24/562942424.db2.gz YMBOMXDJQKIYJD-VTLMBFNKSA-N 0 0 480.655 5.298 50 30 JKEARN CSc1nnc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000008636918 562948421 /nfs/dbraw/zinc/94/84/21/562948421.db2.gz ZFAPZTVIEFOANF-JFLMPSFJSA-N 0 0 471.977 5.450 50 30 JKEARN CCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc21)Cc1cc(OC)c(OC)c(OC)c1 ZINC000008683895 562951860 /nfs/dbraw/zinc/95/18/60/562951860.db2.gz IYAOGIONYAZSNG-UHFFFAOYSA-N 0 0 455.624 5.161 50 30 JKEARN COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccco2)cc1OC ZINC000008689990 562953729 /nfs/dbraw/zinc/95/37/29/562953729.db2.gz FFTMSDLPYLNMKX-VMPITWQZSA-N 0 0 457.276 5.175 50 30 JKEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccc(Cl)cc2C#N)c1 ZINC000008693986 562954527 /nfs/dbraw/zinc/95/45/27/562954527.db2.gz SFJQHCIGMFBGNQ-UHFFFAOYSA-N 0 0 489.384 5.724 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000033829848 563111064 /nfs/dbraw/zinc/11/10/64/563111064.db2.gz XUDTWJGGQFHXCR-VFUWXHBOSA-N 0 0 484.765 7.568 50 30 biogenic JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000033932456 563111296 /nfs/dbraw/zinc/11/12/96/563111296.db2.gz ZQODHEJCJCMZJC-BRRBHNQVSA-N 0 0 479.573 5.309 50 30 JKEARN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000038808801 563135632 /nfs/dbraw/zinc/13/56/32/563135632.db2.gz OQNODWYKFOWXLK-ISIARLJFSA-N 0 0 483.737 7.791 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCOC)cc1OCC ZINC000008384134 569589217 /nfs/dbraw/zinc/58/92/17/569589217.db2.gz QMURDXFSQWHXLY-DEOSSOPVSA-N 0 0 485.552 5.018 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000008384276 569589358 /nfs/dbraw/zinc/58/93/58/569589358.db2.gz LGOHRKLULCIDJQ-DEOSSOPVSA-N 0 0 459.498 5.022 50 30 JKEARN CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1 ZINC000008433421 569589543 /nfs/dbraw/zinc/58/95/43/569589543.db2.gz JWSDRFUJVDOZOG-UHFFFAOYSA-N 0 0 497.369 8.027 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000008439408 569589924 /nfs/dbraw/zinc/58/99/24/569589924.db2.gz URPXWRXKIAHVLI-SANMLTNESA-N 0 0 475.585 5.312 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008440599 569589995 /nfs/dbraw/zinc/58/99/95/569589995.db2.gz JMPUIRYWWOXSLF-XMMPIXPASA-N 0 0 463.574 5.164 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008440113 569589999 /nfs/dbraw/zinc/58/99/99/569589999.db2.gz FDGHULBLGPADIZ-HHHXNRCGSA-N 0 0 469.581 6.030 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008440117 569590061 /nfs/dbraw/zinc/59/00/61/569590061.db2.gz FDGHULBLGPADIZ-MHZLTWQESA-N 0 0 469.581 6.030 50 30 JKEARN Cc1cccc(C)c1OC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000008441031 569590197 /nfs/dbraw/zinc/59/01/97/569590197.db2.gz LNNMKXFJJVRJRL-UHFFFAOYSA-N 0 0 450.563 6.602 50 30 JKEARN N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1SCC(=O)N1CCCc2ccccc21 ZINC000008441373 569590285 /nfs/dbraw/zinc/59/02/85/569590285.db2.gz GOQCRLLIPFYOEA-UHFFFAOYSA-N 0 0 496.035 7.012 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)cc(C)c3)c2C#N)cc1 ZINC000008441190 569590288 /nfs/dbraw/zinc/59/02/88/569590288.db2.gz QISDILHPUNARDV-UHFFFAOYSA-N 0 0 463.606 6.943 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc4ccccc43)c2C#N)cc1 ZINC000008441144 569590303 /nfs/dbraw/zinc/59/03/03/569590303.db2.gz RIBUHDGRYAXHLY-UHFFFAOYSA-N 0 0 485.612 7.480 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C ZINC000008441695 569590384 /nfs/dbraw/zinc/59/03/84/569590384.db2.gz IPVAIALBUVSZMQ-SANMLTNESA-N 0 0 480.004 5.985 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C ZINC000008441698 569590425 /nfs/dbraw/zinc/59/04/25/569590425.db2.gz IPVAIALBUVSZMQ-AREMUKBSSA-N 0 0 480.004 5.985 50 30 JKEARN CCCCCCCCCCCCCC(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2 ZINC000008445944 569590641 /nfs/dbraw/zinc/59/06/41/569590641.db2.gz UNGKKAWKMNESOM-UHFFFAOYSA-N 0 0 479.734 7.818 50 30 JKEARN CCCCOc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccccc3)C2)cc1 ZINC000008445139 569590652 /nfs/dbraw/zinc/59/06/52/569590652.db2.gz HOLOEFBGAKBNJW-WBBHLRKXSA-N 0 0 480.608 6.786 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=Nc1cccc3ccccc31)c1ccccc1)CCCC2 ZINC000008445930 569590663 /nfs/dbraw/zinc/59/06/63/569590663.db2.gz WOZZNVJRRHWVSO-UHFFFAOYSA-N 0 0 454.595 7.147 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)cc(C)c3)n2)cc1 ZINC000008445849 569590674 /nfs/dbraw/zinc/59/06/74/569590674.db2.gz FYKNUVRBCSMOME-UHFFFAOYSA-N 0 0 493.632 7.034 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2 ZINC000008445948 569590711 /nfs/dbraw/zinc/59/07/11/569590711.db2.gz ZUDUPSGUKCFOLW-UHFFFAOYSA-N 0 0 451.680 7.037 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(CC)C2=O)cc(I)c1O ZINC000008451998 569590926 /nfs/dbraw/zinc/59/09/26/569590926.db2.gz PJQSCFLLRCZOPU-LBCNESNHSA-N 0 0 494.354 5.019 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N/c2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000008451847 569590986 /nfs/dbraw/zinc/59/09/86/569590986.db2.gz IRSNMXQBKBYWLF-VULJWXEZSA-N 0 0 493.629 5.087 50 30 JKEARN CCCOC(=O)c1cccc(/N=C2/NC(=O)/C(=C\c3cc(C(C)C)c(OC)cc3C)S2)c1 ZINC000008452751 569591020 /nfs/dbraw/zinc/59/10/20/569591020.db2.gz BDHHRPRHHRUDJV-HYARGMPZSA-N 0 0 452.576 5.585 50 30 JKEARN CCOc1c(Br)cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1OC ZINC000008453019 569591148 /nfs/dbraw/zinc/59/11/48/569591148.db2.gz IDDQFXKJQYYSJV-YVLHZVERSA-N 0 0 481.799 5.710 50 30 JKEARN C/C(=N\OC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccncc1 ZINC000008454764 569591490 /nfs/dbraw/zinc/59/14/90/569591490.db2.gz JGTJWZAAELYXOG-XKJRVUDJSA-N 0 0 459.815 5.045 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccc(C)c(C)c1 ZINC000055520502 569591943 /nfs/dbraw/zinc/59/19/43/569591943.db2.gz XYEVOKXWXJWVIF-ZPKJPUMHSA-N 0 0 457.983 5.112 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2F)nc2scc(-c3ccco3)c2c1=O ZINC000008668786 569592829 /nfs/dbraw/zinc/59/28/29/569592829.db2.gz AFXLLXNHSDETSF-ZDUSSCGKSA-N 0 0 455.536 5.162 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2scc(-c3ccco3)c2c1=O ZINC000008668818 569592845 /nfs/dbraw/zinc/59/28/45/569592845.db2.gz DQBZZUBCFMAGBW-OAHLLOKOSA-N 0 0 451.573 5.048 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008694288 569593020 /nfs/dbraw/zinc/59/30/20/569593020.db2.gz DKWYRTKFVLCLQK-MHZLTWQESA-N 0 0 462.590 6.037 50 30 JKEARN COC(=O)c1c(C)c(C)sc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000008721693 569598634 /nfs/dbraw/zinc/59/86/34/569598634.db2.gz VTYQTASPNXUJHR-FIEZSYLZSA-N 0 0 493.610 5.316 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1cc(Br)ccc1OCc1cccc2ccccc21 ZINC000008722150 569598755 /nfs/dbraw/zinc/59/87/55/569598755.db2.gz DXYOUKDEOAGLEG-UHFFFAOYSA-N 0 0 469.334 6.644 50 30 JKEARN C=CCc1ccc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)c(OC)c1 ZINC000008722149 569598808 /nfs/dbraw/zinc/59/88/08/569598808.db2.gz JHOIIRLGOPIFSA-QJOMJCCJSA-N 0 0 485.536 5.235 50 30 JKEARN N#Cc1ccccc1Cn1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c2ccccc21 ZINC000008722751 569599065 /nfs/dbraw/zinc/59/90/65/569599065.db2.gz PNDZUYKBHUOFNE-ZVHZXABRSA-N 0 0 451.576 5.967 50 30 JKEARN CCCOc1c(I)cc(C=NNc2nc3ccccc3s2)cc1OC ZINC000008722657 569599102 /nfs/dbraw/zinc/59/91/02/569599102.db2.gz WLSSFCDTFOMANG-RGVLZGJSSA-N 0 0 467.332 5.144 50 30 JKEARN Cn1nc(-c2ccccc2)c(/C=N/OCc2cccc(Cl)c2Cl)c1Sc1ccccc1 ZINC000008733613 569601681 /nfs/dbraw/zinc/60/16/81/569601681.db2.gz UGDVLIWEYYYHHH-JFLMPSFJSA-N 0 0 468.409 7.096 50 30 JKEARN COc1ccc(Oc2cccc3c2C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)[C@H]3c2ccccc2)cc1 ZINC000008733568 569601684 /nfs/dbraw/zinc/60/16/84/569601684.db2.gz UWGWFQPCJYQVHS-DFHNYRCZSA-N 0 0 487.599 7.522 50 30 JKEARN N#Cc1ccc(OC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccncc2)c(Cl)c1 ZINC000058118141 569601994 /nfs/dbraw/zinc/60/19/94/569601994.db2.gz XIARZTBSLXBJPO-UHFFFAOYSA-N 0 0 465.900 5.286 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032971755 569603935 /nfs/dbraw/zinc/60/39/35/569603935.db2.gz OXQTZFXSQORTPH-UHFFFAOYSA-N 0 0 468.001 5.197 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(Cl)cc2C)c1C ZINC000032971788 569603937 /nfs/dbraw/zinc/60/39/37/569603937.db2.gz JZVZAWYBVFHVJX-UHFFFAOYSA-N 0 0 452.002 5.497 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032972021 569604046 /nfs/dbraw/zinc/60/40/46/569604046.db2.gz MGNWDJGMKLAGJA-UHFFFAOYSA-N 0 0 468.001 5.197 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2ccc(C)cc2C)c1C ZINC000032972124 569604164 /nfs/dbraw/zinc/60/41/64/569604164.db2.gz WCCPVPLNANNOJZ-UHFFFAOYSA-N 0 0 482.426 5.297 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(Br)cc2)c(C)n1 ZINC000032972806 569604482 /nfs/dbraw/zinc/60/44/82/569604482.db2.gz FDISDFMVDFAANP-UHFFFAOYSA-N 0 0 482.426 5.379 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccccc2OC)c(C)n1 ZINC000032972954 569604568 /nfs/dbraw/zinc/60/45/68/569604568.db2.gz BJMBZACKESEULV-UHFFFAOYSA-N 0 0 461.610 5.306 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(C)cc2C)c(C)n1 ZINC000032972854 569604573 /nfs/dbraw/zinc/60/45/73/569604573.db2.gz RNKZJTVHIQKFEW-UHFFFAOYSA-N 0 0 459.638 5.914 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(F)(F)F)cc2)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973058 569604618 /nfs/dbraw/zinc/60/46/18/569604618.db2.gz PZBMIICAAHVPKN-UHFFFAOYSA-N 0 0 487.526 5.335 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(Cl)cc2C)c(C)n1 ZINC000032973115 569604659 /nfs/dbraw/zinc/60/46/59/569604659.db2.gz SLSFHAAPOHLLTJ-UHFFFAOYSA-N 0 0 480.056 6.259 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(C)c2C)c(C)n1 ZINC000032973021 569604676 /nfs/dbraw/zinc/60/46/76/569604676.db2.gz XAGRPDYIIUUUDV-UHFFFAOYSA-N 0 0 459.638 5.914 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(Cl)cc2C)c(C)n1 ZINC000032973113 569604692 /nfs/dbraw/zinc/60/46/92/569604692.db2.gz MBBQGWQGGBVVIO-UHFFFAOYSA-N 0 0 458.393 5.615 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(C)ccc2C)c1C ZINC000032973231 569604769 /nfs/dbraw/zinc/60/47/69/569604769.db2.gz XQFVSGFENZQPRE-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(C(C)C)cc2)c1C ZINC000032973280 569604866 /nfs/dbraw/zinc/60/48/66/569604866.db2.gz VPTXYGVPZOMZHO-UHFFFAOYSA-N 0 0 466.029 5.737 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2cccc(C)c2C)c1C ZINC000032973381 569604877 /nfs/dbraw/zinc/60/48/77/569604877.db2.gz BYPSLBJPJNKXEA-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(C(C)C)cc2)c1C ZINC000032973293 569604886 /nfs/dbraw/zinc/60/48/86/569604886.db2.gz RXWROQDCVZICBH-UHFFFAOYSA-N 0 0 461.610 5.092 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(C(C)C)cc2)c1C ZINC000032973282 569604901 /nfs/dbraw/zinc/60/49/01/569604901.db2.gz WUJILCRXARNAMB-UHFFFAOYSA-N 0 0 491.636 5.101 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Cl)Nc2ccc(Cl)cc2C)c1C ZINC000032973481 569604920 /nfs/dbraw/zinc/60/49/20/569604920.db2.gz ZPTXJBFGSZXRBH-UHFFFAOYSA-N 0 0 472.420 5.576 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(Br)c2)c1C ZINC000032973469 569604964 /nfs/dbraw/zinc/60/49/64/569604964.db2.gz JKDIKCHBHNDGPF-UHFFFAOYSA-N 0 0 496.453 5.340 50 30 JKEARN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000059576028 569607012 /nfs/dbraw/zinc/60/70/12/569607012.db2.gz MOQRKBVEMYSZBB-IXTGJRFUSA-N 0 0 470.675 6.237 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984207 569607381 /nfs/dbraw/zinc/60/73/81/569607381.db2.gz IQWWFBVHZCEPPY-UHFFFAOYSA-N 0 0 460.338 5.652 50 30 JKEARN CN(C)c1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984397 569607492 /nfs/dbraw/zinc/60/74/92/569607492.db2.gz TVKSVBYTHSTDKB-UHFFFAOYSA-N 0 0 456.926 5.195 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(C)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984437 569607501 /nfs/dbraw/zinc/60/75/01/569607501.db2.gz JOADLZGBEFXCLW-UHFFFAOYSA-N 0 0 455.938 6.054 50 30 JKEARN Cc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1Cl ZINC000032984405 569607521 /nfs/dbraw/zinc/60/75/21/569607521.db2.gz MLJMIDHKEOVLIF-UHFFFAOYSA-N 0 0 462.329 6.091 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Br)cc3)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984435 569607526 /nfs/dbraw/zinc/60/75/26/569607526.db2.gz ZIJDPZKHVKWITM-UHFFFAOYSA-N 0 0 486.362 5.855 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984347 569607543 /nfs/dbraw/zinc/60/75/43/569607543.db2.gz BVHSAOBVKMXRBY-UHFFFAOYSA-N 0 0 485.536 6.576 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984432 569607553 /nfs/dbraw/zinc/60/75/53/569607553.db2.gz QDHDNCVVGMFKRI-UHFFFAOYSA-N 0 0 476.356 6.399 50 30 JKEARN CCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCC ZINC000059796781 569607653 /nfs/dbraw/zinc/60/76/53/569607653.db2.gz SZQRSDJOAHBRSI-UHFFFAOYSA-N 0 0 480.822 8.621 50 30 JKEARN CCCCCCCCCOC(=O)NCCCCCCNC(=O)OCCCCCCCCC ZINC000060059887 569608397 /nfs/dbraw/zinc/60/83/97/569608397.db2.gz COKFJIMPARAZAH-UHFFFAOYSA-N 0 0 456.712 7.500 50 30 JKEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccccc3Cl)c1)=C2 ZINC000062001590 569610170 /nfs/dbraw/zinc/61/01/70/569610170.db2.gz NVWRWAOPNVNTON-UHFFFAOYSA-N 0 0 476.960 5.321 50 30 biogenic JKEARN CCCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032997353 569611091 /nfs/dbraw/zinc/61/10/91/569611091.db2.gz WNHLIPKTYHLMCN-XMMPIXPASA-N 0 0 459.575 5.383 50 30 JKEARN CCCC(=O)N1c2ccc(C)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032997534 569611360 /nfs/dbraw/zinc/61/13/60/569611360.db2.gz LOVBMVUIISGINK-VWLOTQADSA-N 0 0 473.602 5.691 50 30 JKEARN CCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032997961 569611914 /nfs/dbraw/zinc/61/19/14/569611914.db2.gz IAZOFPARQCMTOM-SANMLTNESA-N 0 0 487.629 6.081 50 30 JKEARN CCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032997954 569611944 /nfs/dbraw/zinc/61/19/44/569611944.db2.gz VQZSKWCQJXFZPQ-VWLOTQADSA-N 0 0 473.602 5.691 50 30 JKEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)o1 ZINC000032999861 569613913 /nfs/dbraw/zinc/61/39/13/569613913.db2.gz UXXWEQMJEWXWEG-UHFFFAOYSA-N 0 0 453.542 6.153 50 30 JKEARN COc1cc(NS(=O)(=O)c2ccc(C)cc2)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000033007976 569615819 /nfs/dbraw/zinc/61/58/19/569615819.db2.gz YEPDVPPHCJNUBU-UHFFFAOYSA-N 0 0 453.545 5.050 50 30 JKEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(Cl)c(F)c4)CC3)c2c1 ZINC000064473962 569618087 /nfs/dbraw/zinc/61/80/87/569618087.db2.gz VICSXBISCIRVRB-UHFFFAOYSA-N 0 0 452.917 5.153 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)[nH]c3c(=O)n2Cc2ccccc2)cc1 ZINC000033022246 569619304 /nfs/dbraw/zinc/61/93/04/569619304.db2.gz XHQUTDOIHRSKSR-UHFFFAOYSA-N 0 0 491.576 5.042 50 30 JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000064624379 569623679 /nfs/dbraw/zinc/62/36/79/569623679.db2.gz FSOCDJTVKIHJDC-OWOJBTEDSA-N 0 0 464.090 6.479 50 30 in-vitro JKEARN CC(C)(C)Nc1c(-c2cccc(F)c2)nc2sc(N3CCN(Cc4ccc(C#N)cc4)CC3)nn21 ZINC000064746782 569625806 /nfs/dbraw/zinc/62/58/06/569625806.db2.gz DXTIZTLFPWTBEQ-UHFFFAOYSA-N 0 0 489.624 5.001 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@H]3c4ccccc4C=CN32)cc1OC ZINC000033524627 569627244 /nfs/dbraw/zinc/62/72/44/569627244.db2.gz BOMUYDSLIPNAML-UNCTUWKVSA-N 0 0 461.521 5.114 50 30 JKEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@@H]2c1ccccc1Cl ZINC000064775605 569627687 /nfs/dbraw/zinc/62/76/87/569627687.db2.gz DKMWJEZGMMAVMZ-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000033615767 569628869 /nfs/dbraw/zinc/62/88/69/569628869.db2.gz FUVNIBMWBAQHLE-UDWIEESQSA-N 0 0 456.951 5.636 50 30 JKEARN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C(C)C)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000033689798 569630804 /nfs/dbraw/zinc/63/08/04/569630804.db2.gz ZVUPBURIFVBJCV-NDEPHWFRSA-N 0 0 483.616 5.359 50 30 JKEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1OC ZINC000064798874 569630925 /nfs/dbraw/zinc/63/09/25/569630925.db2.gz QEAZFMXXDIOIKQ-QGZVFWFLSA-N 0 0 490.002 5.282 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc2ccccc21 ZINC000033704929 569631154 /nfs/dbraw/zinc/63/11/54/569631154.db2.gz VUDQJAJDKPIEDG-MPFGFTFXSA-N 0 0 451.529 6.124 50 30 JKEARN COc1cccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000033713981 569631475 /nfs/dbraw/zinc/63/14/75/569631475.db2.gz IXRGUVZGMXKROK-IDZRBWSNSA-N 0 0 481.555 6.133 50 30 JKEARN C=CCc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000033734261 569632613 /nfs/dbraw/zinc/63/26/13/569632613.db2.gz VKXLNHGGQUCVNS-UCQKPKSFSA-N 0 0 462.571 5.709 50 30 JKEARN N=C(NOC(=O)c1cccc(Br)c1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 ZINC000033739864 569633006 /nfs/dbraw/zinc/63/30/06/569633006.db2.gz JTYSXWFDFKTDLR-UHFFFAOYSA-N 0 0 480.240 5.133 50 30 JKEARN C[C@@H]1Cc2c(cc(-c3cccc(Br)c3)n2-c2cccc(C(F)(F)F)c2)/C(=N\O)C1 ZINC000033748734 569633410 /nfs/dbraw/zinc/63/34/10/569633410.db2.gz ZTLKODIJNLSUDB-UNRHKWLTSA-N 0 0 463.297 6.686 50 30 JKEARN Cc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000033762385 569633944 /nfs/dbraw/zinc/63/39/44/569633944.db2.gz CJSIALXWDZMCRZ-SSDVNMTOSA-N 0 0 453.970 6.395 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000033834368 569636074 /nfs/dbraw/zinc/63/60/74/569636074.db2.gz LTHNVTNWGAVCSG-WQWSHVPRSA-N 0 0 489.568 5.045 50 30 JKEARN Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C\c1cccc(Br)c1 ZINC000033922098 569637638 /nfs/dbraw/zinc/63/76/38/569637638.db2.gz IQNIAGDLYFXXFL-RAXLEYEMSA-N 0 0 462.774 7.522 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F ZINC000033930715 569637866 /nfs/dbraw/zinc/63/78/66/569637866.db2.gz QCZJTGCLIZURTA-QAZDYGKNSA-N 0 0 493.575 5.546 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000033927835 569637889 /nfs/dbraw/zinc/63/78/89/569637889.db2.gz GNESEKUIZGCCNM-YPXVIYJXSA-N 0 0 459.542 5.119 50 30 JKEARN CO/N=C1\C[C@@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(C(F)(F)F)cc1 ZINC000033939139 569639059 /nfs/dbraw/zinc/63/90/59/569639059.db2.gz HSWZHAZIUBRFCM-TWJNAWRHSA-N 0 0 454.536 7.393 50 30 JKEARN CC(C)(C)c1ccc(C(=O)ONC(=N)c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)cc1 ZINC000033958062 569639420 /nfs/dbraw/zinc/63/94/20/569639420.db2.gz NMYGKNMYEZUPGX-UHFFFAOYSA-N 0 0 491.897 6.321 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000064873960 569641235 /nfs/dbraw/zinc/64/12/35/569641235.db2.gz XBEWCGRSMPDICY-QFIPXVFZSA-N 0 0 481.383 6.100 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccccc2Cl)cc1 ZINC000064873974 569641264 /nfs/dbraw/zinc/64/12/64/569641264.db2.gz GSTWIQQLXPLTKF-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccccc2)cc1 ZINC000064873942 569641266 /nfs/dbraw/zinc/64/12/66/569641266.db2.gz GBQPXJSYEJRMOT-DEOSSOPVSA-N 0 0 456.546 5.192 50 30 JKEARN CCc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000064873999 569641290 /nfs/dbraw/zinc/64/12/90/569641290.db2.gz COJUVRLBFNMCRB-RUZDIDTESA-N 0 0 454.574 5.664 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@@H]2c2cccc(Cl)c2)C1 ZINC000064873982 569641317 /nfs/dbraw/zinc/64/13/17/569641317.db2.gz BEVXPNHOHRZYLM-JOCHJYFZSA-N 0 0 481.383 6.100 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(C)cc3)cnn21 ZINC000064874054 569641350 /nfs/dbraw/zinc/64/13/50/569641350.db2.gz DVJZQAYNXOPHOD-RUZDIDTESA-N 0 0 470.573 5.501 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccccc1Cl ZINC000064874105 569641377 /nfs/dbraw/zinc/64/13/77/569641377.db2.gz XFANLDNIYMHTRB-NRFANRHFSA-N 0 0 453.329 5.464 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@@H]2c1c(Cl)cccc1Cl ZINC000064874064 569641384 /nfs/dbraw/zinc/64/13/84/569641384.db2.gz WNELXEPFFUJSCI-JOCHJYFZSA-N 0 0 481.383 6.100 50 30 JKEARN COc1ccc(OC)c([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)c1 ZINC000064874046 569641394 /nfs/dbraw/zinc/64/13/94/569641394.db2.gz VUUFCPUXOVECIR-VWLOTQADSA-N 0 0 486.572 5.119 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@H]2c1c(Cl)cccc1Cl ZINC000064874066 569641420 /nfs/dbraw/zinc/64/14/20/569641420.db2.gz WAORJEHWFQIYNM-QFIPXVFZSA-N 0 0 499.373 6.239 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@@H]2c1ccc(Cl)cc1Cl ZINC000064874060 569641425 /nfs/dbraw/zinc/64/14/25/569641425.db2.gz GNXREVXRRDSRPV-JOCHJYFZSA-N 0 0 481.383 6.100 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1OC ZINC000064874038 569641431 /nfs/dbraw/zinc/64/14/31/569641431.db2.gz CHHZPHVDKPDKSZ-VWLOTQADSA-N 0 0 486.572 5.119 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000064874233 569641499 /nfs/dbraw/zinc/64/14/99/569641499.db2.gz OAKHGRFFSJHAJU-QFIPXVFZSA-N 0 0 467.356 5.773 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(Cl)cc1Cl ZINC000064874236 569641500 /nfs/dbraw/zinc/64/15/00/569641500.db2.gz SGGNAZDSWQEKJG-OAQYLSRUSA-N 0 0 487.774 6.118 50 30 JKEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(Cl)cc1Cl ZINC000064874232 569641545 /nfs/dbraw/zinc/64/15/45/569641545.db2.gz KAJVCKOCGLMZEE-OAQYLSRUSA-N 0 0 471.319 5.603 50 30 JKEARN O=C(Nc1ccc(F)cc1)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1c(Cl)cccc1Cl ZINC000064874240 569641573 /nfs/dbraw/zinc/64/15/73/569641573.db2.gz WNZQHQSYAQZRLF-NRFANRHFSA-N 0 0 471.319 5.603 50 30 JKEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 ZINC000065034363 569652712 /nfs/dbraw/zinc/65/27/12/569652712.db2.gz RUGIBQSFLZLVLJ-UHFFFAOYSA-N 0 0 458.871 5.634 50 30 JKEARN C=CCN1C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(N(C)C)cc1 ZINC000034772091 569659129 /nfs/dbraw/zinc/65/91/29/569659129.db2.gz FHOYKDGPTFBACT-WOLKEBGGSA-N 0 0 461.418 5.122 50 30 JKEARN Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)c3cccc(C#N)c3)[C@@H](C)C1)=N2 ZINC000034813817 569662486 /nfs/dbraw/zinc/66/24/86/569662486.db2.gz BBXVTJORGOEEQQ-FQEVSTJZSA-N 0 0 450.542 5.206 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(OC(F)(F)F)c1)Nc1ccccc1N2 ZINC000034871124 569668412 /nfs/dbraw/zinc/66/84/12/569668412.db2.gz JHNCCUATCNKAHW-IQGLISFBSA-N 0 0 450.460 6.565 50 30 JKEARN COc1cccc(CNC(Nc2ccc(C(=O)[O-])cc2)=[NH+][C@H](C)CC23CC4CC(CC(C4)C2)C3)c1 ZINC000065304887 569671531 /nfs/dbraw/zinc/67/15/31/569671531.db2.gz NZPWVWKOCKQOMZ-TXJQDAASSA-N 0 0 475.633 5.946 50 30 JKEARN Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000034912961 569671713 /nfs/dbraw/zinc/67/17/13/569671713.db2.gz VKOHNSWMULQYQW-UHFFFAOYSA-N 0 0 481.371 6.739 50 30 JKEARN Cc1cccc(CO[C@@H](CN2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000034915618 569671889 /nfs/dbraw/zinc/67/18/89/569671889.db2.gz BQKLPEICTRZQPJ-MHZLTWQESA-N 0 0 489.019 5.628 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(F)cc1)c1ccc(F)c(Cl)c1 ZINC000066437710 569677199 /nfs/dbraw/zinc/67/71/99/569677199.db2.gz KCZANSUSIOMSIK-UHFFFAOYSA-N 0 0 452.892 5.540 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ncccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000035211511 569678272 /nfs/dbraw/zinc/67/82/72/569678272.db2.gz WXSOATGWPQEUGZ-WXFUMESZSA-N 0 0 481.353 5.128 50 30 JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@]2(O)C/N=C/c1cc(Br)ccc1O ZINC000035361872 569682297 /nfs/dbraw/zinc/68/22/97/569682297.db2.gz NLXAIRBLZJOAOY-RQPBWBQDSA-N 0 0 488.510 6.738 50 30 biogenic JKEARN Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(Cc3cccc(C#N)c3)c(=O)c12 ZINC000067260439 569682618 /nfs/dbraw/zinc/68/26/18/569682618.db2.gz WPYNTUDDIMGTAB-UHFFFAOYSA-N 0 0 459.918 5.057 50 30 JKEARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000035366039 569682681 /nfs/dbraw/zinc/68/26/81/569682681.db2.gz XVERWQSDAAZUSZ-BDTNDASRSA-N 0 0 450.369 6.136 50 30 JKEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O/N=C(/c1ccccc1)c1ccc(C)c(C)c1 ZINC000035374397 569684204 /nfs/dbraw/zinc/68/42/04/569684204.db2.gz VNJGEOPNKMKEEW-OLFWJLLRSA-N 0 0 462.908 6.669 50 30 JKEARN CCCCCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000068572863 569691223 /nfs/dbraw/zinc/69/12/23/569691223.db2.gz WLRGIINBQWKQNW-UHFFFAOYSA-N 0 0 498.268 5.218 50 30 JKEARN O=C(Nc1ccccc1Br)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068573819 569691246 /nfs/dbraw/zinc/69/12/46/569691246.db2.gz LGDVRRAECLNBGT-QMMMGPOBSA-N 0 0 484.059 5.423 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(OCC)cc1 ZINC000068766730 569692027 /nfs/dbraw/zinc/69/20/27/569692027.db2.gz MCJORPPIACKYHA-KRFPAQGRSA-N 0 0 477.508 5.250 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(OCC)cc1 ZINC000068766735 569692086 /nfs/dbraw/zinc/69/20/86/569692086.db2.gz MCJORPPIACKYHA-GBWXISRYSA-N 0 0 477.508 5.250 50 30 JKEARN CCOc1ccc(C(F)(F)F)cc1NC(=O)COc1c(Br)cc(C#N)cc1OCC ZINC000068768987 569692267 /nfs/dbraw/zinc/69/22/67/569692267.db2.gz XBKUGKVSOJXJQW-UHFFFAOYSA-N 0 0 487.272 5.154 50 30 JKEARN Cc1ccccc1/C=C/C(=O)c1c(=O)n(C)c2ccc(Br)cc2c1-c1ccccc1 ZINC000069351375 569692758 /nfs/dbraw/zinc/69/27/58/569692758.db2.gz FMCJAFOCJVRCOX-NTCAYCPXSA-N 0 0 458.355 6.173 50 30 JKEARN O=C(Nc1ccc(F)cc1)ON=c1oc2cc3c(cc2c2c1CCCC2)CCC1(CCCCC1)O3 ZINC000070655952 569695507 /nfs/dbraw/zinc/69/55/07/569695507.db2.gz JQURJDFKHCUWRS-GKPLWNPISA-N 0 0 476.548 6.543 50 30 JKEARN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070692007 569695784 /nfs/dbraw/zinc/69/57/84/569695784.db2.gz FZUSLKUNPSJCMU-XISGTKFRSA-N 0 0 498.861 10.135 50 30 biogenic JKEARN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070692275 569695825 /nfs/dbraw/zinc/69/58/25/569695825.db2.gz DKOKIPCDIIUAMV-IQKAZFNHSA-N 0 0 498.836 10.198 50 30 biogenic JKEARN FC(F)(F)c1cccc(N2C(=S)C3(CCCCC3)[C@H](N3CCOCC3)/C2=N\C2CCCCC2)c1 ZINC000071405906 569697178 /nfs/dbraw/zinc/69/71/78/569697178.db2.gz MSLMDPGBPIDJJL-CUKBVIGYSA-N 0 0 493.639 6.235 50 30 JKEARN FC(F)(F)c1cccc(N2C(=S)C3(CCCCC3)[C@@H](N3CCOCC3)/C2=N\C2CCCCC2)c1 ZINC000071405905 569697209 /nfs/dbraw/zinc/69/72/09/569697209.db2.gz MSLMDPGBPIDJJL-FILRDALWSA-N 0 0 493.639 6.235 50 30 JKEARN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071770960 569697820 /nfs/dbraw/zinc/69/78/20/569697820.db2.gz MOQRKBVEMYSZBB-OKPKYCIKSA-N 0 0 470.675 6.237 50 30 JKEARN CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC ZINC000071788533 569698395 /nfs/dbraw/zinc/69/83/95/569698395.db2.gz OQQOAWVKVDAJOI-VWLOTQADSA-N 0 0 456.708 7.276 50 30 in-vitro JKEARN C#Cc1cccc(N(Cc2cccs2)C(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c1 ZINC000072240580 569701074 /nfs/dbraw/zinc/70/10/74/569701074.db2.gz AWZXVALHUOWJSE-UHFFFAOYSA-N 0 0 461.564 5.143 50 30 JKEARN C#Cc1cccc(N(Cc2cccs2)C(=O)Cc2csc(NC(=O)c3ccoc3C)n2)c1 ZINC000072240579 569701090 /nfs/dbraw/zinc/70/10/90/569701090.db2.gz LTWPDRADWATFLZ-UHFFFAOYSA-N 0 0 461.568 5.116 50 30 JKEARN C#Cc1cccc(NC(=O)CNC(=O)c2oc3ccccc3c2CSc2ccccc2F)c1 ZINC000072274606 569701487 /nfs/dbraw/zinc/70/14/87/569701487.db2.gz IUCIHAQRJJJWAF-UHFFFAOYSA-N 0 0 458.514 5.214 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N[C@H](c2ccc(Cl)cc2)C2=C3CC(C)(C)CC2=O)cc1 ZINC000072333652 569703288 /nfs/dbraw/zinc/70/32/88/569703288.db2.gz FBAQTAXDLJPEDO-HSZRJFAPSA-N 0 0 460.965 5.864 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N[C@@H](c2ccc(Cl)cc2)C2=C3CC(C)(C)CC2=O)cc1 ZINC000072333653 569703341 /nfs/dbraw/zinc/70/33/41/569703341.db2.gz FBAQTAXDLJPEDO-QHCPKHFHSA-N 0 0 460.965 5.864 50 30 JKEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccccc1Cl)N1CCCC1 ZINC000035671648 569706223 /nfs/dbraw/zinc/70/62/23/569706223.db2.gz ZOHAOMNRJWVCEW-OAQYLSRUSA-N 0 0 457.361 5.681 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000078547182 569706309 /nfs/dbraw/zinc/70/63/09/569706309.db2.gz OMQDTCWBACCTJN-HSZRJFAPSA-N 0 0 450.966 5.591 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000078547176 569706312 /nfs/dbraw/zinc/70/63/12/569706312.db2.gz OMQDTCWBACCTJN-QHCPKHFHSA-N 0 0 450.966 5.591 50 30 JKEARN COc1ccc(OC)c([C@@H](CNc2oc(COc3ccccc3C)nc2C#N)N2CCCCC2)c1 ZINC000035671820 569706375 /nfs/dbraw/zinc/70/63/75/569706375.db2.gz URQUCWGIZZDJII-HSZRJFAPSA-N 0 0 476.577 5.090 50 30 JKEARN Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2Br)c(Br)c1F ZINC000079128948 569707068 /nfs/dbraw/zinc/70/70/68/569707068.db2.gz CZEFBGCEVOAASZ-UHFFFAOYSA-N 0 0 455.924 5.991 50 30 JKEARN CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)CN(CC)CC(=O)NC(C)(C)C ZINC000082102362 569708080 /nfs/dbraw/zinc/70/80/80/569708080.db2.gz AAWGZSRYGVFLTJ-UHFFFAOYSA-N 0 0 476.643 5.056 50 30 JKEARN N#Cc1cccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCc3ccccc3)c2)c1 ZINC000035722780 569708114 /nfs/dbraw/zinc/70/81/14/569708114.db2.gz HLZNOJSECNQZRI-UHFFFAOYSA-N 0 0 453.546 5.123 50 30 JKEARN CCOc1c(Cl)cc(/C=C2/CCC/C(=C/c3cc(Cl)c(OCC)c(OC)c3)C2=O)cc1OC ZINC000083292357 569708330 /nfs/dbraw/zinc/70/83/30/569708330.db2.gz LJVWFNXNSFAPJK-BJPQZVBLSA-N 0 0 491.411 7.028 50 30 JKEARN CCc1ccccc1N=C1S/C(=C2/c3ccccc3NC2=O)C(=O)N1c1ccccc1CC ZINC000083313588 569708583 /nfs/dbraw/zinc/70/85/83/569708583.db2.gz ZKRCNYGJLHHRNV-WDPJASKWSA-N 0 0 453.567 5.942 50 30 JKEARN CCCN(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000035775445 569711004 /nfs/dbraw/zinc/71/10/04/569711004.db2.gz YMFDRQBIGCPPHW-UHFFFAOYSA-N 0 0 478.593 5.540 50 30 JKEARN Cc1ccccc1Cn1c(C(=O)N2CCN(C(=O)Nc3ccc(C#N)cc3)[C@H](C)C2)cc2ccsc21 ZINC000035844461 569715148 /nfs/dbraw/zinc/71/51/48/569715148.db2.gz FMNCPCHVINIUHP-HXUWFJFHSA-N 0 0 497.624 5.310 50 30 JKEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc(=O)oc2cc(CC)ccc12 ZINC000089286869 569718118 /nfs/dbraw/zinc/71/81/18/569718118.db2.gz HOLLOHYMMGKPED-UHFFFAOYSA-N 0 0 463.559 5.013 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1cc(=O)n2cc(C)ccc2n1 ZINC000089666024 569719587 /nfs/dbraw/zinc/71/95/87/569719587.db2.gz CXCZVIFGDPBPEO-UHFFFAOYSA-N 0 0 495.608 5.319 50 30 JKEARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2C)cc1 ZINC000090443188 569720778 /nfs/dbraw/zinc/72/07/78/569720778.db2.gz TWFMEZWEOBBCSZ-GVAUOCQISA-N 0 0 483.593 5.167 50 30 JKEARN CC[C@@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(C#N)cc3)ccc2O[C@H](CC)C1=O ZINC000035909617 569724895 /nfs/dbraw/zinc/72/48/95/569724895.db2.gz GEACHPDSWNSNIJ-LOSJGSFVSA-N 0 0 453.542 5.461 50 30 JKEARN CC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(C#N)cc3)ccc2O[C@H](CC)C1=O ZINC000035909619 569724921 /nfs/dbraw/zinc/72/49/21/569724921.db2.gz GEACHPDSWNSNIJ-JWQCQUIFSA-N 0 0 453.542 5.461 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4ccccc4C#N)cccn3c2=O)nn1-c1cc(Cl)ccc1C ZINC000035911516 569726757 /nfs/dbraw/zinc/72/67/57/569726757.db2.gz VNOKWCJKLIPUAP-UHFFFAOYSA-N 0 0 495.970 5.577 50 30 JKEARN FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I ZINC000095707865 569728763 /nfs/dbraw/zinc/72/87/63/569728763.db2.gz MKLCOZPKBKKNKG-UHFFFAOYSA-N 0 0 462.399 5.387 50 30 JKEARN CCCCCCCCCSc1nnc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)n1 ZINC000095592640 569727885 /nfs/dbraw/zinc/72/78/85/569727885.db2.gz JZKKHHPZGSJMJY-UHFFFAOYSA-N 0 0 451.636 7.066 50 30 JKEARN F[C@H](OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000095681756 569728564 /nfs/dbraw/zinc/72/85/64/569728564.db2.gz PYSYKOPZHYNYSZ-HWCWNYAQSA-N 0 0 452.060 5.489 50 30 JKEARN FC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C1(F)F ZINC000095681646 569728607 /nfs/dbraw/zinc/72/86/07/569728607.db2.gz MGOFOLPXKULBGG-UHFFFAOYSA-N 0 0 450.063 5.718 50 30 JKEARN FC(F)(F)c1cccc(N2CCN(c3ccc4c(n3)nc(C(F)(F)F)cc4C(F)(F)F)CC2)c1 ZINC000095691590 569728617 /nfs/dbraw/zinc/72/86/17/569728617.db2.gz UVQGTISEWZNWNH-UHFFFAOYSA-N 0 0 494.361 6.013 50 30 JKEARN CCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O ZINC000095742863 569728688 /nfs/dbraw/zinc/72/86/88/569728688.db2.gz AFDJXUMNEYJJLK-UHFFFAOYSA-N 0 0 454.479 6.012 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl ZINC000097950710 569747146 /nfs/dbraw/zinc/74/71/46/569747146.db2.gz LKQKBQRKPVCWEA-KRWDZBQOSA-N 0 0 452.879 5.763 50 30 JKEARN C=CCn1c(SCc2cccc(C(=O)NCc3ccncc3)c2)nnc1-c1ccc(C)cc1 ZINC000095925534 569730231 /nfs/dbraw/zinc/73/02/31/569730231.db2.gz QNNQVFPLUFSMKS-UHFFFAOYSA-N 0 0 455.587 5.057 50 30 JKEARN O=S(=O)(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(Br)c(C(F)(F)F)c1 ZINC000098072923 569750223 /nfs/dbraw/zinc/75/02/23/569750223.db2.gz ZWDQQHSQMDFMIM-UHFFFAOYSA-N 0 0 466.172 5.427 50 30 JKEARN CCCCCCCCCCCCCCCCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n21 ZINC000096021528 569731895 /nfs/dbraw/zinc/73/18/95/569731895.db2.gz SJAGJCHVIFZDBN-UHFFFAOYSA-N 0 0 474.737 9.376 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3ccccc3OC)C2=O)cc1 ZINC000096026165 569731932 /nfs/dbraw/zinc/73/19/32/569731932.db2.gz CQVDCPOBGKBTEJ-QHCPKHFHSA-N 0 0 483.634 5.317 50 30 JKEARN C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(OC)cc5)coc-4c32)cc1 ZINC000096113901 569733119 /nfs/dbraw/zinc/73/31/19/569733119.db2.gz CHOUXDRWIWXNIN-OAQYLSRUSA-N 0 0 484.504 5.570 50 30 biogenic JKEARN C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1OC ZINC000096114660 569733575 /nfs/dbraw/zinc/73/35/75/569733575.db2.gz DPWUDMTXQXNJJE-SHQCIBLASA-N 0 0 483.520 5.288 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)c(-c4ccc(O)cc4)coc-3c21 ZINC000096115180 569734249 /nfs/dbraw/zinc/73/42/49/569734249.db2.gz TXPVVWXKDCBTMK-LJQANCHMSA-N 0 0 470.477 5.267 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)c(-c4ccc(O)cc4)coc-3c21 ZINC000096115179 569734259 /nfs/dbraw/zinc/73/42/59/569734259.db2.gz TXPVVWXKDCBTMK-IBGZPJMESA-N 0 0 470.477 5.267 50 30 biogenic JKEARN C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1 ZINC000096115446 569734455 /nfs/dbraw/zinc/73/44/55/569734455.db2.gz QCBMWBOCEYCUSR-IGKIAQTJSA-N 0 0 483.520 5.288 50 30 biogenic JKEARN C=CCCCCCCCCc1nc(SCCCCCCCCCCCCCCCC)n[nH]1 ZINC000097951071 569747313 /nfs/dbraw/zinc/74/73/13/569747313.db2.gz NHAOMLJVGNBQCP-UHFFFAOYSA-N 0 0 463.820 9.837 50 30 JKEARN CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1 ZINC000096170445 569737056 /nfs/dbraw/zinc/73/70/56/569737056.db2.gz DPLMXAYKJZOTKO-UHFFFAOYSA-N 0 0 470.532 7.039 50 30 in-vitro JKEARN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(occ(-c5ccc(O)cc5)c4=O)c32)cc1OC ZINC000096221839 569739220 /nfs/dbraw/zinc/73/92/20/569739220.db2.gz LYUIAMVMYYRAIT-NRFANRHFSA-N 0 0 484.504 5.570 50 30 biogenic JKEARN C=C(C)COc1cc([C@H]2CC(=O)Oc3ccc4c(occ(-c5ccc(O)cc5)c4=O)c32)ccc1OC ZINC000096221799 569739327 /nfs/dbraw/zinc/73/93/27/569739327.db2.gz YMSHAWMDBIAYCP-OAQYLSRUSA-N 0 0 484.504 5.570 50 30 biogenic JKEARN CC(=O)/C=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100068919 569752356 /nfs/dbraw/zinc/75/23/56/569752356.db2.gz FGWAKQKTCXBUER-RQOWECAXSA-N 0 0 456.120 5.803 50 30 JKEARN CCOC(=O)c1ccc(NC2=NC(=S)N(c3ccc(Br)cc3)C23CCCCC3)cc1 ZINC000096568823 569741336 /nfs/dbraw/zinc/74/13/36/569741336.db2.gz ISZRTVCIVKNKKK-UHFFFAOYSA-N 0 0 486.435 5.753 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@H]3c4ccccc4C=CN32)cc1OC ZINC000096572331 569741430 /nfs/dbraw/zinc/74/14/30/569741430.db2.gz BLWPGHWSQJWEPQ-FULLSBAXSA-N 0 0 495.966 5.767 50 30 JKEARN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(=O)c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000096572467 569741435 /nfs/dbraw/zinc/74/14/35/569741435.db2.gz KPDVFQWHTPBHBR-RMTZWNOUSA-N 0 0 469.466 6.115 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@H]3c4ccccc4C=CN32)cc1OC ZINC000096572329 569741436 /nfs/dbraw/zinc/74/14/36/569741436.db2.gz BLWPGHWSQJWEPQ-UNCTUWKVSA-N 0 0 495.966 5.767 50 30 JKEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000096576509 569741479 /nfs/dbraw/zinc/74/14/79/569741479.db2.gz FGOSVHBBXNGZTJ-RGVLZGJSSA-N 0 0 496.888 5.840 50 30 JKEARN COc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccccc4)N(C4CCCC4)C3=O)c2C)cc1 ZINC000096576495 569741543 /nfs/dbraw/zinc/74/15/43/569741543.db2.gz XDYWURUGPCQAMD-ZQWONFHDSA-N 0 0 471.626 6.649 50 30 JKEARN N#C[C@@H]1[C@H](c2cccc(Cl)c2)[C@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3cc(O)ccc3N12 ZINC000096576539 569741554 /nfs/dbraw/zinc/74/15/54/569741554.db2.gz IKSBERCFQDGQQM-DPRQWMOBSA-N 0 0 451.913 5.330 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(nc(SCC(=O)Nc3ncccn3)c(C#N)c2-c2cccs2)C1 ZINC000096581177 569741840 /nfs/dbraw/zinc/74/18/40/569741840.db2.gz NEVFTMMAZXXBTJ-OAHLLOKOSA-N 0 0 463.632 5.354 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(c1nc(-c3ccccc3)cs1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000096592350 569742009 /nfs/dbraw/zinc/74/20/09/569742009.db2.gz IEXDKOOMCRJXPB-OAQYLSRUSA-N 0 0 473.554 5.803 50 30 JKEARN O=C1CC(c2ccco2)CC(=O)C1=C1SC2=C(S1)S[C@H]1c3ccccc3C[C@@H]1S2 ZINC000096602607 569742649 /nfs/dbraw/zinc/74/26/49/569742649.db2.gz DBCUZXCXGIFCNO-AYCODJOZSA-N 0 0 456.635 6.259 50 30 JKEARN O=C(/C=C\c1ccc(-c2ccccc2Br)o1)c1ccc(N2CCOCC2)c(F)c1 ZINC000096765574 569742893 /nfs/dbraw/zinc/74/28/93/569742893.db2.gz XAKAYKJQOBLVED-TWGQIWQCSA-N 0 0 456.311 5.581 50 30 JKEARN O=C(/C=C\c1ccc(-c2ccc(Br)cc2)o1)c1ccc(N2CCOCC2)c(F)c1 ZINC000096765565 569742905 /nfs/dbraw/zinc/74/29/05/569742905.db2.gz DTSVYUCTJKPDFE-TWGQIWQCSA-N 0 0 456.311 5.581 50 30 JKEARN CC(C)OC(=O)c1cccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)S2)c1 ZINC000096769118 569742925 /nfs/dbraw/zinc/74/29/25/569742925.db2.gz ZFDKQFORKAOAPD-MYYYXRDXSA-N 0 0 497.576 5.594 50 30 JKEARN CCc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1C ZINC000096803916 569743187 /nfs/dbraw/zinc/74/31/87/569743187.db2.gz VOXKDWZDWIVAFM-LNEVDLFMSA-N 0 0 491.660 7.774 50 30 JKEARN C[C@@H](Sc1n[nH]c(C=Cc2ccc(F)cc2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000096942236 569744043 /nfs/dbraw/zinc/74/40/43/569744043.db2.gz REAZRIXKTXUYNK-FWLQQBITSA-N 0 0 467.595 5.436 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OC ZINC000097464934 569745014 /nfs/dbraw/zinc/74/50/14/569745014.db2.gz KOOOFMRQQGFNDU-BQDIORIJSA-N 0 0 485.005 5.773 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OC ZINC000097464879 569745038 /nfs/dbraw/zinc/74/50/38/569745038.db2.gz WLZDVCLGIIAARJ-BQDIORIJSA-N 0 0 487.021 6.326 50 30 JKEARN CCCCCCCCCCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc21 ZINC000097944997 569746690 /nfs/dbraw/zinc/74/66/90/569746690.db2.gz RENQPCZASOAIJK-UHFFFAOYSA-N 0 0 476.661 7.570 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C(C)(C)C)C2 ZINC000097944990 569746693 /nfs/dbraw/zinc/74/66/93/569746693.db2.gz FZUNNTVQRVYKGW-HXUWFJFHSA-N 0 0 463.728 7.935 50 30 JKEARN O=C(Nc1cccc2ccccc21)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097944901 569746724 /nfs/dbraw/zinc/74/67/24/569746724.db2.gz ICWHDWZIKNIVNT-UHFFFAOYSA-N 0 0 451.235 5.677 50 30 JKEARN O=C(N(C1CCCCC1)C1CCCCC1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097945199 569746793 /nfs/dbraw/zinc/74/67/93/569746793.db2.gz BOXSRQJBGIHBJD-UHFFFAOYSA-N 0 0 489.369 6.379 50 30 JKEARN O=C(Nc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000097945207 569746804 /nfs/dbraw/zinc/74/68/04/569746804.db2.gz IWIWGYHZAZEUCF-UHFFFAOYSA-N 0 0 496.260 5.582 50 30 JKEARN CCCCCCCN1C(=O)N(c2ccccc2C)[C@H](N(O)C(=O)Nc2ccccc2C)C1(C)C ZINC000097949465 569746911 /nfs/dbraw/zinc/74/69/11/569746911.db2.gz DEEKXAGPYHXNPA-XMMPIXPASA-N 0 0 466.626 6.544 50 30 JKEARN CCCCCCCCN1C(=O)N(c2ccccc2)[C@@H](N(O)C(=O)Nc2ccccc2)C1(C)C ZINC000097949716 569746924 /nfs/dbraw/zinc/74/69/24/569746924.db2.gz CLOAIKGNVOEWQQ-QHCPKHFHSA-N 0 0 452.599 6.317 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 ZINC000097949483 569746936 /nfs/dbraw/zinc/74/69/36/569746936.db2.gz FEHHQKIFWAHPLZ-UHFFFAOYSA-N 0 0 470.683 5.793 50 30 JKEARN CCCCCCCCN1C(=O)N(c2cccc(C)c2)[C@H](N(O)C(=O)Nc2cccc(C)c2)C1(C)C ZINC000097949696 569746939 /nfs/dbraw/zinc/74/69/39/569746939.db2.gz XPYXKNXAGIVXBF-RUZDIDTESA-N 0 0 480.653 6.934 50 30 JKEARN CCCCCCCCCCCCc1ccc(-c2ccc(CCCCCCCCCC)cn2)cc1 ZINC000097949661 569746950 /nfs/dbraw/zinc/74/69/50/569746950.db2.gz MICCUUPQTQIXSC-UHFFFAOYSA-N 0 0 463.794 10.895 50 30 JKEARN O=C(Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097950364 569747024 /nfs/dbraw/zinc/74/70/24/569747024.db2.gz YMSFHNWQLURXBE-UHFFFAOYSA-N 0 0 489.228 6.341 50 30 JKEARN CCCCCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 ZINC000097950464 569747032 /nfs/dbraw/zinc/74/70/32/569747032.db2.gz QUVUCDJPQYSWCI-UHFFFAOYSA-N 0 0 486.707 5.990 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl ZINC000097950679 569747038 /nfs/dbraw/zinc/74/70/38/569747038.db2.gz WHRJGAVBVQGOHN-QGZVFWFLSA-N 0 0 468.878 5.545 50 30 JKEARN CCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCC)cc2)cc1 ZINC000097949794 569747090 /nfs/dbraw/zinc/74/70/90/569747090.db2.gz DMDAYNGTSUBDFF-UHFFFAOYSA-N 0 0 452.635 7.588 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000097950815 569747163 /nfs/dbraw/zinc/74/71/63/569747163.db2.gz VMTSKDTYXAKTDY-HSZRJFAPSA-N 0 0 477.948 8.311 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1C)C(Cl)(Cl)Cl ZINC000097950798 569747207 /nfs/dbraw/zinc/74/72/07/569747207.db2.gz LMFKZXKXGQGZRG-QFIPXVFZSA-N 0 0 463.921 7.921 50 30 JKEARN CCCCCCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 ZINC000097951162 569747262 /nfs/dbraw/zinc/74/72/62/569747262.db2.gz IAURWXPHEUOBKH-UHFFFAOYSA-N 0 0 470.708 6.408 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000097950890 569747265 /nfs/dbraw/zinc/74/72/65/569747265.db2.gz LNIGTYACXQWISY-OAQYLSRUSA-N 0 0 494.891 7.520 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1 ZINC000097951332 569747303 /nfs/dbraw/zinc/74/73/03/569747303.db2.gz PYDCWEUEPRYBTD-MHZLTWQESA-N 0 0 487.681 7.167 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097950901 569747309 /nfs/dbraw/zinc/74/73/09/569747309.db2.gz PWLLVLXRXARZTF-QHCPKHFHSA-N 0 0 493.947 8.011 50 30 JKEARN N#C[C@@H]1[C@H](c2cccc(Oc3ccccc3)c2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N21 ZINC000036006127 569747361 /nfs/dbraw/zinc/74/73/61/569747361.db2.gz YKCQOKWUXZMAJZ-RASQHNTCSA-N 0 0 493.566 6.763 50 30 JKEARN CCCCCCCCN1C(=O)N(c2ccc(C)cc2)[C@H](N(O)C(=O)Nc2ccc(C)cc2)C1(C)C ZINC000097951539 569747428 /nfs/dbraw/zinc/74/74/28/569747428.db2.gz TWTSTJKYKYGKGJ-RUZDIDTESA-N 0 0 480.653 6.934 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 ZINC000097951610 569747438 /nfs/dbraw/zinc/74/74/38/569747438.db2.gz LKKAMTWXKOLMHA-HHHXNRCGSA-N 0 0 471.682 7.461 50 30 JKEARN CCCCCCCCCCCCn1c(N)c(C(=O)NCCCC)c2nc3ccccc3nc21 ZINC000097952914 569747461 /nfs/dbraw/zinc/74/74/61/569747461.db2.gz IGBTZIWBIVTORS-UHFFFAOYSA-N 0 0 451.659 6.618 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(CCCC)cc2)c2nc3ccccc3nc21 ZINC000097952913 569747462 /nfs/dbraw/zinc/74/74/62/569747462.db2.gz ACFVCXSUKZSXFE-UHFFFAOYSA-N 0 0 457.622 6.199 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc21 ZINC000097952667 569747475 /nfs/dbraw/zinc/74/74/75/569747475.db2.gz GQQCPKBPAAAEIA-UHFFFAOYSA-N 0 0 481.394 6.046 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097954046 569747509 /nfs/dbraw/zinc/74/75/09/569747509.db2.gz HKPGIDHCVOXYJX-HSZRJFAPSA-N 0 0 478.054 5.519 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 ZINC000097953081 569747518 /nfs/dbraw/zinc/74/75/18/569747518.db2.gz LINDQIHVXOAGTH-UHFFFAOYSA-N 0 0 470.404 6.163 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097954011 569747546 /nfs/dbraw/zinc/74/75/46/569747546.db2.gz VEMKKWOQHDXCDA-AREMUKBSSA-N 0 0 485.690 5.989 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2cc(OC)ccc2OC)c2nc3ccccc3nc21 ZINC000097953051 569747558 /nfs/dbraw/zinc/74/75/58/569747558.db2.gz OLNSVTGDRIJRKX-UHFFFAOYSA-N 0 0 462.550 5.300 50 30 JKEARN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000097954002 569747571 /nfs/dbraw/zinc/74/75/71/569747571.db2.gz RZIDOUNDDIJKBL-OSBDDZKNSA-N 0 0 497.643 5.543 50 30 JKEARN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 ZINC000097953150 569747581 /nfs/dbraw/zinc/74/75/81/569747581.db2.gz IKKHZRYJXCNXGP-DEOSSOPVSA-N 0 0 499.659 5.694 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000097953072 569747582 /nfs/dbraw/zinc/74/75/82/569747582.db2.gz WYTFZXUKVQSRAY-XMMPIXPASA-N 0 0 475.677 7.486 50 30 JKEARN CCCCCCCCSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 ZINC000097954867 569747709 /nfs/dbraw/zinc/74/77/09/569747709.db2.gz UDFIUBISWBPKLA-UHFFFAOYSA-N 0 0 484.735 7.144 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(C)cc2)C1 ZINC000097954688 569747715 /nfs/dbraw/zinc/74/77/15/569747715.db2.gz PGPCDKZFBQNNBQ-VWLOTQADSA-N 0 0 459.678 7.786 50 30 JKEARN CCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000097954398 569747719 /nfs/dbraw/zinc/74/77/19/569747719.db2.gz QNTFDUGUBNGTTO-QHCPKHFHSA-N 0 0 461.650 7.096 50 30 JKEARN CCCCCCCN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccccc1 ZINC000097959740 569747761 /nfs/dbraw/zinc/74/77/61/569747761.db2.gz PKFJGKMISRBKRV-WNMDNWPKSA-N 0 0 451.636 5.338 50 30 JKEARN CCCCCCCN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(F)cc1 ZINC000097959634 569747794 /nfs/dbraw/zinc/74/77/94/569747794.db2.gz KPHFMJJDVFFDJE-SBGXGKRISA-N 0 0 469.626 5.477 50 30 JKEARN CCCCCCCn1cc(OC(=O)CCCC)c2c3nc4ccccc4n3c(CCCC)nc21 ZINC000097955848 569747796 /nfs/dbraw/zinc/74/77/96/569747796.db2.gz FOGALFSBRJAODI-UHFFFAOYSA-N 0 0 462.638 7.246 50 30 JKEARN CCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1 ZINC000097959790 569747805 /nfs/dbraw/zinc/74/78/05/569747805.db2.gz MOKHTFRSVWJOBP-OBSKASRASA-N 0 0 465.663 6.153 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cn(Cc4ccc(C)cc4)c4ccccc34)C2=N)S1 ZINC000097958758 569747808 /nfs/dbraw/zinc/74/78/08/569747808.db2.gz ORCBYWRWAJYBJG-DAVZBEIMSA-N 0 0 497.668 6.978 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=N)S1 ZINC000097958922 569747810 /nfs/dbraw/zinc/74/78/10/569747810.db2.gz NSBMOAUZZJZYBY-NLPPSYTOSA-N 0 0 454.983 6.580 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S[C@H](Nc3cccc(C(F)(F)F)c3)NC2=O)cc1 ZINC000097959608 569747828 /nfs/dbraw/zinc/74/78/28/569747828.db2.gz ZQOWIOCYEAHRBQ-FVIVVMBBSA-N 0 0 478.580 7.044 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S[C@@H](Nc3cccc(C(F)(F)F)c3)NC2=O)cc1 ZINC000097959607 569747837 /nfs/dbraw/zinc/74/78/37/569747837.db2.gz ZQOWIOCYEAHRBQ-FOOJEKODSA-N 0 0 478.580 7.044 50 30 JKEARN CCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1 ZINC000097959794 569747977 /nfs/dbraw/zinc/74/79/77/569747977.db2.gz WMXRMXPHVBHUAK-PWRQJRMRSA-N 0 0 493.717 6.933 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C2=N)S1 ZINC000097964964 569748099 /nfs/dbraw/zinc/74/80/99/569748099.db2.gz HMQOKTZIRJHNKZ-ZKNSXIRRSA-N 0 0 477.634 6.082 50 30 JKEARN CCCCCCC[C@H](C)Oc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O ZINC000097965060 569748130 /nfs/dbraw/zinc/74/81/30/569748130.db2.gz JJTIUVYKYPIORY-HEQHKCQXSA-N 0 0 455.023 6.238 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097994408 569748840 /nfs/dbraw/zinc/74/88/40/569748840.db2.gz FAERHQFEMYNVSO-QGZVFWFLSA-N 0 0 468.878 5.545 50 30 JKEARN O=C(/C=C\c1cccc2cccnc12)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000097994765 569748883 /nfs/dbraw/zinc/74/88/83/569748883.db2.gz BMWNJAOSWVHBHR-KAMYIIQDSA-N 0 0 481.349 6.402 50 30 JKEARN CCCCCCCC1CCC(C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(C(=O)OCC)cc2)CC1 ZINC000097995699 569748958 /nfs/dbraw/zinc/74/89/58/569748958.db2.gz KCGNXQRHQZPDEL-JGZAQREWSA-N 0 0 486.697 6.500 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1 ZINC000097996971 569748970 /nfs/dbraw/zinc/74/89/70/569748970.db2.gz UWRBMRBKAPUALC-UHFFFAOYSA-N 0 0 468.678 8.775 50 30 biogenic JKEARN CCCCCCCc1ccc(C(=O)COC(=O)[C@@H](NC(=O)C2CCC(C)CC2)C(C)C)cc1 ZINC000097995374 569748973 /nfs/dbraw/zinc/74/89/73/569748973.db2.gz BWVIHDDGYLIPLL-QVKCHMKDSA-N 0 0 457.655 5.893 50 30 JKEARN CCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OC[C@H](C)CC)cc2)c(O)c1 ZINC000097997762 569749008 /nfs/dbraw/zinc/74/90/08/569749008.db2.gz FFKHLFDVZSDTGX-ZVZNOJEUSA-N 0 0 467.650 7.865 50 30 biogenic JKEARN CCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OC[C@@H](C)CC)cc2)c(O)c1 ZINC000097997761 569749062 /nfs/dbraw/zinc/74/90/62/569749062.db2.gz FFKHLFDVZSDTGX-DPBBQRGUSA-N 0 0 467.650 7.865 50 30 biogenic JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cc(OC)ccc3OC)C(=O)O2)cc1 ZINC000097997721 569749079 /nfs/dbraw/zinc/74/90/79/569749079.db2.gz DGWDBSDEZAIAIN-QQTULTPQSA-N 0 0 465.590 6.568 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(F)cc4)C(=O)O3)cc2)cc1 ZINC000097998398 569749126 /nfs/dbraw/zinc/74/91/26/569749126.db2.gz QWBZZFIVNJQZLQ-HFTWOUSFSA-N 0 0 455.573 7.740 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1 ZINC000097997922 569749154 /nfs/dbraw/zinc/74/91/54/569749154.db2.gz HZWZUBWZBBPYRJ-QNGOZBTKSA-N 0 0 456.926 6.332 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\N=C(c3c(C)onc3-c3ccccc3)OC2=O)cc1 ZINC000097997929 569749158 /nfs/dbraw/zinc/74/91/58/569749158.db2.gz JEUAWZOKKZDGOF-CLCOLTQESA-N 0 0 458.558 6.734 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(OC)c(OC)c4)C(=O)O3)cc2)cc1 ZINC000097998395 569749160 /nfs/dbraw/zinc/74/91/60/569749160.db2.gz QVAWMUVQNRSRRL-HFTWOUSFSA-N 0 0 497.635 7.618 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc21 ZINC000097998496 569749171 /nfs/dbraw/zinc/74/91/71/569749171.db2.gz LUEUMUQWQDJOGR-UHFFFAOYSA-N 0 0 476.577 5.690 50 30 JKEARN O=C(Nc1cccc(Br)c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000098001194 569749204 /nfs/dbraw/zinc/74/92/04/569749204.db2.gz CJAIDPBQFPFGJA-MRVPVSSYSA-N 0 0 484.059 5.423 50 30 JKEARN CCCCCCCCCc1ccc(-c2cnc(OC(=O)c3ccc(CCCCCC)cc3)nc2)cc1 ZINC000098000490 569749224 /nfs/dbraw/zinc/74/92/24/569749224.db2.gz VAXPWBLYBRTVQC-UHFFFAOYSA-N 0 0 486.700 8.779 50 30 JKEARN COc1cc(/C=C(\C(=O)c2cccs2)c2nc3ccccc3n2C(F)F)c([N+](=O)[O-])cc1OC ZINC000098001824 569749409 /nfs/dbraw/zinc/74/94/09/569749409.db2.gz JZMCCKHIVJGDEN-GXDHUFHOSA-N 0 0 485.468 5.842 50 30 JKEARN CCCCCCCCSc1c(C(=O)Nc2ccccc2F)ccc2c1C(=O)c1ccccc1C2=O ZINC000098007242 569749467 /nfs/dbraw/zinc/74/94/67/569749467.db2.gz ZKPWLURSFWTLTQ-UHFFFAOYSA-N 0 0 489.612 7.306 50 30 JKEARN CCCCCCCCCN1c2ccccc2Oc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2C1=O ZINC000098005118 569749492 /nfs/dbraw/zinc/74/94/92/569749492.db2.gz RQCVTLNBPJZQEP-UHFFFAOYSA-N 0 0 474.557 7.890 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(C)c(C)c2)c1 ZINC000098021305 569749538 /nfs/dbraw/zinc/74/95/38/569749538.db2.gz LDMDGKVLMLKXSD-HHHXNRCGSA-N 0 0 452.664 7.161 50 30 JKEARN CCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)[C@H](C)c1ccccc1 ZINC000098016845 569749547 /nfs/dbraw/zinc/74/95/47/569749547.db2.gz QVPXZAYJSCNUSF-JOCHJYFZSA-N 0 0 492.689 6.874 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(CC)cc2)cc1 ZINC000098021289 569749593 /nfs/dbraw/zinc/74/95/93/569749593.db2.gz WDYKJMZSVFBEFU-HHHXNRCGSA-N 0 0 452.664 7.107 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)N(Cc1cccs1)Cc1ccc2c(c1)OCO2)C(C)C ZINC000098017169 569749595 /nfs/dbraw/zinc/74/95/95/569749595.db2.gz HVBMQPXKCIFXCY-UHFFFAOYSA-N 0 0 472.651 5.603 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)CC(C)C ZINC000098016791 569749599 /nfs/dbraw/zinc/74/95/99/569749599.db2.gz NSZKTLMCFYDKAO-UHFFFAOYSA-N 0 0 492.639 6.462 50 30 JKEARN CCCCCCCC(=O)N(CCC)CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1 ZINC000098016737 569749609 /nfs/dbraw/zinc/74/96/09/569749609.db2.gz PVGTXDUPACKECN-UHFFFAOYSA-N 0 0 478.612 6.216 50 30 JKEARN CCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)[C@H](C)CC ZINC000098017085 569749623 /nfs/dbraw/zinc/74/96/23/569749623.db2.gz XWCIAZMTIAFUMR-GOSISDBHSA-N 0 0 479.090 6.565 50 30 JKEARN CCCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000098021578 569749689 /nfs/dbraw/zinc/74/96/89/569749689.db2.gz HDQUCDGCGKLJOX-UHFFFAOYSA-N 0 0 490.614 6.102 50 30 JKEARN CCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(N(C)C)cc2)c1 ZINC000098021473 569749700 /nfs/dbraw/zinc/74/97/00/569749700.db2.gz VSROUBKPDYZIAF-AREMUKBSSA-N 0 0 453.652 6.220 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000098021520 569749703 /nfs/dbraw/zinc/74/97/03/569749703.db2.gz KMJWVLQARQBIOB-MHZLTWQESA-N 0 0 468.663 6.943 50 30 JKEARN CCCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2Cl)CC1 ZINC000098021480 569749711 /nfs/dbraw/zinc/74/97/11/569749711.db2.gz AFPSCSQOTZKDBF-UHFFFAOYSA-N 0 0 457.062 5.737 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccc(C)c(C)c2)cc1 ZINC000098022873 569749724 /nfs/dbraw/zinc/74/97/24/569749724.db2.gz PKARWXSNQLAZAU-MHZLTWQESA-N 0 0 452.664 7.161 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc(-c2csc(Nc3cccc(OC)c3)n2)c1 ZINC000098021507 569749727 /nfs/dbraw/zinc/74/97/27/569749727.db2.gz AAOSIGIMTMXRKI-UHFFFAOYSA-N 0 0 451.636 7.642 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2cccc(C)c2)c1 ZINC000098022923 569749806 /nfs/dbraw/zinc/74/98/06/569749806.db2.gz FKBQIFVEIZKZTJ-MUUNZHRXSA-N 0 0 466.691 7.633 50 30 JKEARN CCCCCCCCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N ZINC000098023158 569749839 /nfs/dbraw/zinc/74/98/39/569749839.db2.gz AXXOMWRWZKEGNN-UHFFFAOYSA-N 0 0 450.526 6.635 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000098046983 569749996 /nfs/dbraw/zinc/74/99/96/569749996.db2.gz KAWXHNRYDGGWJI-NRFANRHFSA-N 0 0 463.665 5.235 50 30 JKEARN O[C@]1(C(F)(F)C(F)(F)F)C=C(c2ccco2)NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 ZINC000098046056 569750008 /nfs/dbraw/zinc/75/00/08/569750008.db2.gz LWXREXJIHIYCPI-HNNXBMFYSA-N 0 0 498.355 5.318 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc2ccccc21 ZINC000036020541 569750065 /nfs/dbraw/zinc/75/00/65/569750065.db2.gz SEVPIYHSTFRYJT-MPFGFTFXSA-N 0 0 485.974 6.777 50 30 JKEARN CCCCCCCCCCCCCCCCCC1=[NH+]n2c3ccc(S(=O)(=O)[O-])cc3nc2C1 ZINC000098050351 569750116 /nfs/dbraw/zinc/75/01/16/569750116.db2.gz PPVCZORCMVDSHM-UHFFFAOYSA-N 0 0 475.699 7.305 50 30 JKEARN COc1ccc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)cc1Oc1nc(Cl)ncc1F ZINC000098086463 569750311 /nfs/dbraw/zinc/75/03/11/569750311.db2.gz NZIRPDWLEXZRKJ-VXLYETTFSA-N 0 0 484.940 5.578 50 30 JKEARN N#Cc1cccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC[C@@H]2c2cccc(F)c2)c1 ZINC000098212683 569750983 /nfs/dbraw/zinc/75/09/83/569750983.db2.gz WVTRIRSWSMTARI-XMMPIXPASA-N 0 0 475.520 5.559 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccc(OCc3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100004751 569751088 /nfs/dbraw/zinc/75/10/88/569751088.db2.gz JVWNFHNMWVGBAM-SANMLTNESA-N 0 0 474.597 6.125 50 30 JKEARN CC1(C)CC(=O)C(C(c2cc(Br)ccc2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100003701 569751130 /nfs/dbraw/zinc/75/11/30/569751130.db2.gz XWVVLNASOXHMDH-IBGZPJMESA-N 0 0 463.368 5.014 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 ZINC000100025147 569751347 /nfs/dbraw/zinc/75/13/47/569751347.db2.gz WXCHIPCOMDMZHR-MFKUBSTISA-N 0 0 484.419 5.238 50 30 JKEARN O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)C1c3ccccc3C2(C=Nc2ccccc2)c2ccccc21 ZINC000100038046 569751809 /nfs/dbraw/zinc/75/18/09/569751809.db2.gz LGVWGRGISXMAHR-MLFJSMDESA-N 0 0 454.529 5.640 50 30 JKEARN Cc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000100038025 569751835 /nfs/dbraw/zinc/75/18/35/569751835.db2.gz RUDBLANWCFWVDJ-VNZBKBETSA-N 0 0 468.556 5.948 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)NC2CCCCCCCCCCC2)cc1 ZINC000100039398 569751844 /nfs/dbraw/zinc/75/18/44/569751844.db2.gz ACBAXQTUXLDYHU-UHFFFAOYSA-N 0 0 458.731 9.001 50 30 JKEARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)S/C(=N/c2ccccc2)N1C1CCCC1 ZINC000100054935 569752015 /nfs/dbraw/zinc/75/20/15/569752015.db2.gz OKOHAWRNEYSZAD-ZFJTUCSNSA-N 0 0 471.376 5.724 50 30 JKEARN COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=Nc4ccc(C)cc4)c4ccccc4C3c3ccccc32)cc1 ZINC000100066266 569752249 /nfs/dbraw/zinc/75/22/49/569752249.db2.gz VGBMPRHWWXXRDV-ZANVMTKOSA-N 0 0 498.582 5.957 50 30 JKEARN COc1ccc(N2C(=O)C[C@H](SC(=NCCc3ccccc3)Nc3cccc(Cl)c3)C2=O)cc1 ZINC000100079774 569752536 /nfs/dbraw/zinc/75/25/36/569752536.db2.gz CYTTXOAHBPKNDU-QHCPKHFHSA-N 0 0 494.016 5.234 50 30 JKEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1 ZINC000100081682 569752663 /nfs/dbraw/zinc/75/26/63/569752663.db2.gz GKTJSEOEJFHZDA-DEOSSOPVSA-N 0 0 491.588 5.457 50 30 JKEARN Cc1cc(/N=C2\c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)ccc1Br ZINC000100101031 569752966 /nfs/dbraw/zinc/75/29/66/569752966.db2.gz FYPUUDCUBHIFGJ-AZPGRJICSA-N 0 0 489.417 5.005 50 30 JKEARN Cc1ccc(NC=Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1C ZINC000100102410 569752988 /nfs/dbraw/zinc/75/29/88/569752988.db2.gz AUILODHNXHSKPB-AATRIKPKSA-N 0 0 466.941 6.933 50 30 JKEARN Cc1cc(NC=CC(=O)c2cccc(OCc3c(F)cccc3Cl)c2)ccc1Br ZINC000100101057 569752993 /nfs/dbraw/zinc/75/29/93/569752993.db2.gz APSXAMGARILZQJ-ZHACJKMWSA-N 0 0 474.757 6.938 50 30 JKEARN Cc1ccc(Cl)cc1/N=C1/c2ccccc2N(CN2CCC(Cc3ccccc3)CC2)C1=O ZINC000100103145 569753001 /nfs/dbraw/zinc/75/30/01/569753001.db2.gz HGOXUXHBGJQPOI-IKPAITLHSA-N 0 0 458.005 6.028 50 30 JKEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N/c1ccc(OC(F)(F)Cl)cc1 ZINC000100107567 569753064 /nfs/dbraw/zinc/75/30/64/569753064.db2.gz GLSNEHYQXLALIE-OFBVGVCLSA-N 0 0 474.316 5.098 50 30 JKEARN Cc1ccc(NC=Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)c(C)c1 ZINC000100114048 569753177 /nfs/dbraw/zinc/75/31/77/569753177.db2.gz BVMNFDIJWZERJY-AATRIKPKSA-N 0 0 466.941 6.933 50 30 JKEARN COC(=O)c1cc(/N=C2\c3cccc4c3N(C2=O)C(C)(C)C[C@@]4(C)c2ccccc2)cc(C(=O)OC)c1 ZINC000100117659 569753310 /nfs/dbraw/zinc/75/33/10/569753310.db2.gz KYGICUBGKNUYQF-ARYYAAAWSA-N 0 0 496.563 5.216 50 30 JKEARN CCCCC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc21)=C1C(=O)CCCC1=O ZINC000100140325 569753633 /nfs/dbraw/zinc/75/36/33/569753633.db2.gz KLHPFINJKSRNHR-UHFFFAOYSA-N 0 0 458.602 5.954 50 30 JKEARN CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)C[C@H](c2ccccc2)CC1=O ZINC000100140338 569753645 /nfs/dbraw/zinc/75/36/45/569753645.db2.gz KJVWLEVGBGEXJL-IBGZPJMESA-N 0 0 498.545 6.277 50 30 JKEARN CCCCCCCCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000100141740 569753655 /nfs/dbraw/zinc/75/36/55/569753655.db2.gz HWWPQWVCSQAXCL-UHFFFAOYSA-N 0 0 458.627 7.283 50 30 JKEARN CCCCC(NCCc1ccc(OCC)c(OCC)c1)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100140096 569753672 /nfs/dbraw/zinc/75/36/72/569753672.db2.gz BKXLIHBOXRUDLO-UHFFFAOYSA-N 0 0 463.618 5.776 50 30 JKEARN Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)cc2)c1 ZINC000100145789 569753843 /nfs/dbraw/zinc/75/38/43/569753843.db2.gz ZYGIFDINWHGYJR-BBQFQXQASA-N 0 0 482.649 7.511 50 30 JKEARN CCCCCCCCN1C(=O)C(=CNc2ccc([N+](=O)[O-])cc2C)C(=O)N(CCCC)C1=O ZINC000100167838 569754671 /nfs/dbraw/zinc/75/46/71/569754671.db2.gz YUBKFLNPETZZKL-LVZFUZTISA-N 0 0 458.559 5.150 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(Cl)c3)S2)cc1 ZINC000100172531 569754705 /nfs/dbraw/zinc/75/47/05/569754705.db2.gz ZPHIGTLLTNNLPV-BPMVYWJCSA-N 0 0 474.026 5.889 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\N=C(/C=C/c3ccc(Cl)cc3Cl)OC2=O)cc1 ZINC000100168188 569754709 /nfs/dbraw/zinc/75/47/09/569754709.db2.gz IAYLZQZRBHYHKG-CVGIPWMOSA-N 0 0 472.412 7.742 50 30 JKEARN CCN(CC)c1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OC)c1 ZINC000100188387 569754988 /nfs/dbraw/zinc/75/49/88/569754988.db2.gz XUMOLJKZLHEYNC-VJJXQLHZSA-N 0 0 485.653 6.214 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O ZINC000100209087 569755308 /nfs/dbraw/zinc/75/53/08/569755308.db2.gz ACRHHXXLBKTPJW-LFVJCYFKSA-N 0 0 488.609 5.955 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccc(F)cc3)cc2)C1=O ZINC000100209131 569755344 /nfs/dbraw/zinc/75/53/44/569755344.db2.gz FTAZQLXJJOKQTR-LFVJCYFKSA-N 0 0 489.568 6.257 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccc(C)cc2)C1=O ZINC000100209096 569755390 /nfs/dbraw/zinc/75/53/90/569755390.db2.gz NSYBLKXVDAUXQK-KOEQRZSOSA-N 0 0 485.605 6.426 50 30 JKEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000100214453 569755632 /nfs/dbraw/zinc/75/56/32/569755632.db2.gz HYQWWOMSZWRSOF-GDHFJQHYSA-N 0 0 487.581 5.024 50 30 JKEARN Cc1ccc(SC2=C/C(=N/S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000100222832 569755853 /nfs/dbraw/zinc/75/58/53/569755853.db2.gz LXCZWTIKNSPZSZ-COOPMVRXSA-N 0 0 475.635 6.343 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000100241721 569756191 /nfs/dbraw/zinc/75/61/91/569756191.db2.gz NCPFROAQCNLQJX-AZYSCILLSA-N 0 0 459.929 5.921 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)S/C1=N/c1ccc(OCC)cc1 ZINC000100259665 569756433 /nfs/dbraw/zinc/75/64/33/569756433.db2.gz ZJQBRSVDOQCSKV-PTGCCOHDSA-N 0 0 489.641 6.515 50 30 JKEARN CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1cccc2ccccc21 ZINC000100261315 569756502 /nfs/dbraw/zinc/75/65/02/569756502.db2.gz PJUGHYODYBOHAU-JEOADQEBSA-N 0 0 458.370 5.737 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N/CCc2ccccc2)N(CCc2ccccc2)C1=O ZINC000100267123 569756508 /nfs/dbraw/zinc/75/65/08/569756508.db2.gz NCRLGDDHROYVLB-CPSJEZDLSA-N 0 0 471.651 5.814 50 30 JKEARN CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S/C1=N/c1ccc(OC)cc1 ZINC000100260106 569756548 /nfs/dbraw/zinc/75/65/48/569756548.db2.gz CWAFQQVPTKJLRI-FEFWQSOOSA-N 0 0 475.570 5.455 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000036062103 569756657 /nfs/dbraw/zinc/75/66/57/569756657.db2.gz NBXGQRIPRMATFE-ZONZVBGPSA-N 0 0 457.558 6.186 50 30 JKEARN CCOc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000036062081 569756684 /nfs/dbraw/zinc/75/66/84/569756684.db2.gz LWYHEIFJVRTKCQ-JFHPUIQFSA-N 0 0 495.582 6.523 50 30 JKEARN COC(=O)c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)c1 ZINC000100278524 569756712 /nfs/dbraw/zinc/75/67/12/569756712.db2.gz AJDHIMMVTLLIJO-CFFWXSDVSA-N 0 0 486.593 6.670 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)NCCCOC[C@H](COC)OC)cc1 ZINC000100282512 569756723 /nfs/dbraw/zinc/75/67/23/569756723.db2.gz QPXNGDRQYYDMPG-DEOSSOPVSA-N 0 0 452.636 5.396 50 30 JKEARN CCOCCN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)S/C1=N/c1ccccc1 ZINC000100290452 569756808 /nfs/dbraw/zinc/75/68/08/569756808.db2.gz ARIFYVGGXMUNJH-QNARCQNLSA-N 0 0 470.392 5.571 50 30 JKEARN COc1cc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O ZINC000100297589 569756908 /nfs/dbraw/zinc/75/69/08/569756908.db2.gz VPNTVQAEQLHUDA-MRJHHRETSA-N 0 0 469.415 5.046 50 30 JKEARN COc1cc(OC)c(/C=C2/S/C(=N/c3ccccc3)N(CC(C)C)C2=O)cc1Br ZINC000100297058 569756920 /nfs/dbraw/zinc/75/69/20/569756920.db2.gz NNPOELDPAJNSTG-LNLNDKCWSA-N 0 0 475.408 5.726 50 30 JKEARN COc1cc(Br)c(/C=C2\S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1OC ZINC000100318507 569757374 /nfs/dbraw/zinc/75/73/74/569757374.db2.gz HPLRRNSDOTUINU-TWDJDDHFSA-N 0 0 495.398 6.275 50 30 JKEARN O=C1C(=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc2N1c1ccccc1 ZINC000100327159 569757473 /nfs/dbraw/zinc/75/74/73/569757473.db2.gz CMGPXIFJIKCDPE-OVVQPSECSA-N 0 0 450.247 6.507 50 30 JKEARN O=C(Nc1ccccc1)C(N=Nc1ccc(Cl)c(Cl)c1)=NNc1ccc(Cl)c(Cl)c1 ZINC000100391864 569758557 /nfs/dbraw/zinc/75/85/57/569758557.db2.gz NWBMTQGQGQZCTK-BUHLTSIJSA-N 0 0 481.170 7.448 50 30 JKEARN FC(F)(F)c1cc(N=CC=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000100388037 569758563 /nfs/dbraw/zinc/75/85/63/569758563.db2.gz YRUIBEKLLDGFKP-ARQDNKCWSA-N 0 0 494.279 8.090 50 30 JKEARN C=CCN1C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(-c2ccccc2)o1 ZINC000100391616 569758573 /nfs/dbraw/zinc/75/85/73/569758573.db2.gz BVGMTTDKMOZAOS-NWCCKKEMSA-N 0 0 484.408 6.316 50 30 JKEARN C=CCN1C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N/N=C/c1ccc(-c2ccccc2)o1 ZINC000100391618 569758580 /nfs/dbraw/zinc/75/85/80/569758580.db2.gz BVGMTTDKMOZAOS-MHLUDOCZSA-N 0 0 484.408 6.316 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc3c(c2)OCCO3)C1=O ZINC000036257857 569758913 /nfs/dbraw/zinc/75/89/13/569758913.db2.gz FTPWNFHJNGLFIG-WOJGMQOQSA-N 0 0 477.460 5.020 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2ccc3c(c2)OCCO3)C1=O ZINC000036258523 569758930 /nfs/dbraw/zinc/75/89/30/569758930.db2.gz QQJBOFVUCOXJTI-LDADJPATSA-N 0 0 477.460 5.020 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000036257863 569758937 /nfs/dbraw/zinc/75/89/37/569758937.db2.gz NPYMXHXLEZIKCK-VCHYOVAHSA-N 0 0 479.476 5.266 50 30 JKEARN FC(F)(F)c1cccc(NN=C2c3ccccc3N=C2SCc2ccc(Cl)cc2Cl)c1 ZINC000100408115 569759336 /nfs/dbraw/zinc/75/93/36/569759336.db2.gz GWYCXWJCDVQYGO-COEJQBHMSA-N 0 0 480.342 7.805 50 30 JKEARN Fc1cc(Br)ccc1Oc1ccccc1/C=N/c1ccc(I)cc1 ZINC000100411340 569759388 /nfs/dbraw/zinc/75/93/88/569759388.db2.gz XOHKQRUUZRLSDZ-FSJBWODESA-N 0 0 496.117 6.736 50 30 JKEARN O=C(C=CNc1ccc(OC(F)(F)F)cc1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000100409232 569759416 /nfs/dbraw/zinc/75/94/16/569759416.db2.gz SSAKXBFFJGCJBE-ZHACJKMWSA-N 0 0 482.285 7.280 50 30 JKEARN O=C(Oc1ccc([C@@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1)c1ccc(F)cc1 ZINC000100414937 569759529 /nfs/dbraw/zinc/75/95/29/569759529.db2.gz SPQUZHAMFFIRPS-RSXGOPAZSA-N 0 0 465.480 5.451 50 30 JKEARN O=C(C=CNc1ccc(Cl)c(Cl)c1)c1cccc(OCc2c(F)cccc2Cl)c1 ZINC000100418376 569759838 /nfs/dbraw/zinc/75/98/38/569759838.db2.gz ZURNCIDQBGJYTR-MDZDMXLPSA-N 0 0 450.724 7.173 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c1 ZINC000100455286 569761554 /nfs/dbraw/zinc/76/15/54/569761554.db2.gz YXHXUNJHUDXDCQ-AYWGPLOBSA-N 0 0 463.917 5.292 50 30 JKEARN O=C(O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000100475143 569761829 /nfs/dbraw/zinc/76/18/29/569761829.db2.gz TZXPHVPJWJTWDZ-OLDCTRRGSA-N 0 0 452.250 5.680 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl ZINC000100499124 569762563 /nfs/dbraw/zinc/76/25/63/569762563.db2.gz PJCSWJPMARAIJU-KRWDZBQOSA-N 0 0 452.879 5.845 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316246 569762417 /nfs/dbraw/zinc/76/24/17/569762417.db2.gz UVUKPGFKJHICHR-HHHXNRCGSA-N 0 0 481.640 6.556 50 30 JKEARN Brc1cccc(/C=N/CCCCCC/N=C/c2cccc(Br)c2)c1 ZINC000100496713 569762445 /nfs/dbraw/zinc/76/24/45/569762445.db2.gz OYGMBTLDXZXEAN-DFEHQXHXSA-N 0 0 450.218 6.310 50 30 JKEARN C#CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316252 569762598 /nfs/dbraw/zinc/76/25/98/569762598.db2.gz KGWJZWRZLJXCAK-MHZLTWQESA-N 0 0 495.623 5.240 50 30 JKEARN C=CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316444 569763039 /nfs/dbraw/zinc/76/30/39/569763039.db2.gz PLKXJZWEOIBPQB-DEOSSOPVSA-N 0 0 487.600 5.386 50 30 JKEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Cl)c(Cl)c5)nc4c3)o2)cc1 ZINC000100505877 569763069 /nfs/dbraw/zinc/76/30/69/569763069.db2.gz BRZGDNSBEYCILD-UVHMKAGCSA-N 0 0 478.291 7.720 50 30 JKEARN Cc1cc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000100507645 569763248 /nfs/dbraw/zinc/76/32/48/569763248.db2.gz XZARHQFHUNZYQV-GIEPNVOJSA-N 0 0 495.560 7.280 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1O ZINC000100517797 569763325 /nfs/dbraw/zinc/76/33/25/569763325.db2.gz SNADGDZNWUFUOY-RPPGKUMJSA-N 0 0 485.765 7.074 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3cccs3)C2=O)cc1 ZINC000100511671 569763355 /nfs/dbraw/zinc/76/33/55/569763355.db2.gz DXVAKFMLUVWDMR-UVPCLOGWSA-N 0 0 472.636 5.021 50 30 JKEARN O=C1C[C@@H](SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000100520789 569763514 /nfs/dbraw/zinc/76/35/14/569763514.db2.gz UGXRQMSCKYPCPC-HXUWFJFHSA-N 0 0 470.381 6.158 50 30 aggregator JKEARN CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 ZINC000100530887 569763885 /nfs/dbraw/zinc/76/38/85/569763885.db2.gz BXIQWZHFIPHGAW-AFUMVMLFSA-N 0 0 486.353 5.934 50 30 JKEARN COc1cc(/C=N/c2ccc(O)cc2)cc(Br)c1OCc1cccc2ccccc21 ZINC000100544997 569764192 /nfs/dbraw/zinc/76/41/92/569764192.db2.gz YIZPVZIAIFUQPD-JFLMPSFJSA-N 0 0 462.343 6.646 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000100550458 569764255 /nfs/dbraw/zinc/76/42/55/569764255.db2.gz OSTTYVXBISCDIN-MHECFPHRSA-N 0 0 451.950 5.360 50 30 JKEARN Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000100553775 569764256 /nfs/dbraw/zinc/76/42/56/569764256.db2.gz FPGNZUBEOPRKFS-OAQYLSRUSA-N 0 0 480.380 6.112 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(F)cc2)cc1 ZINC000100550566 569764281 /nfs/dbraw/zinc/76/42/81/569764281.db2.gz NGCTUNAKVUSSOH-FQRUVTKNSA-N 0 0 463.549 5.395 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000100553255 569764307 /nfs/dbraw/zinc/76/43/07/569764307.db2.gz VXNXWFKMZOXNPL-NIYFSFCBSA-N 0 0 496.003 5.758 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000100551970 569764318 /nfs/dbraw/zinc/76/43/18/569764318.db2.gz BTOCGHPSDSNZPH-AFMDSPMNSA-N 0 0 477.988 5.893 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000100550453 569764348 /nfs/dbraw/zinc/76/43/48/569764348.db2.gz OSTTYVXBISCDIN-HOYKHHGWSA-N 0 0 451.950 5.360 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1cc(Br)ccc1O ZINC000100563879 569764748 /nfs/dbraw/zinc/76/47/48/569764748.db2.gz UDWJDMMLGXFQOR-TZIWHRDSSA-N 0 0 450.332 5.197 50 30 JKEARN CCCCCCCCOc1ccc(CNn2c(=O)c3ccccc3nc2-c2cccc(C)c2)cc1 ZINC000100647497 569766050 /nfs/dbraw/zinc/76/60/50/569766050.db2.gz RFXZLIOAPMMCQT-UHFFFAOYSA-N 0 0 469.629 6.855 50 30 JKEARN O=C(C(c1ccccc1)c1ccccc1)[C@H]1C(=O)c2ccccc2/C1=N/N=C/C=C/c1ccco1 ZINC000100644755 569766090 /nfs/dbraw/zinc/76/60/90/569766090.db2.gz YPGSJOGQFHTNIX-XEJHVDGKSA-N 0 0 458.517 5.982 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)C2=N)S1 ZINC000100656483 569766150 /nfs/dbraw/zinc/76/61/50/569766150.db2.gz IEYPTNVDGMSJAR-OCTOJFLBSA-N 0 0 487.050 7.064 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100667827 569766432 /nfs/dbraw/zinc/76/64/32/569766432.db2.gz NIOYFLNVRZBYAV-UHFFFAOYSA-N 0 0 495.712 6.517 50 30 JKEARN N#C[C@@H]1[C@@H](c2cccc(Oc3ccccc3)c2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N21 ZINC000100673078 569766438 /nfs/dbraw/zinc/76/64/38/569766438.db2.gz YKCQOKWUXZMAJZ-WTGZKXAYSA-N 0 0 493.566 6.763 50 30 JKEARN CCC/C(Cl)=N\O[C@](NC(=O)Nc1cccc(C(F)(F)F)c1)(C(=O)OCC)C(F)(F)F ZINC000100676611 569766624 /nfs/dbraw/zinc/76/66/24/569766624.db2.gz MWZOBNURONDSMN-QLNWWMQYSA-N 0 0 477.789 5.018 50 30 JKEARN CCC/C(Cl)=N\O[C@@](NC(=O)Nc1cccc(C(F)(F)F)c1)(C(=O)OCC)C(F)(F)F ZINC000100676609 569766641 /nfs/dbraw/zinc/76/66/41/569766641.db2.gz MWZOBNURONDSMN-OJMOCAQPSA-N 0 0 477.789 5.018 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC ZINC000100686065 569766826 /nfs/dbraw/zinc/76/68/26/569766826.db2.gz PUMXVCULCKZPHH-UHFFFAOYSA-N 0 0 492.774 7.187 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl ZINC000100695206 569767053 /nfs/dbraw/zinc/76/70/53/569767053.db2.gz RCOIUCRZRHNRMB-LJQANCHMSA-N 0 0 480.933 6.543 50 30 JKEARN CCCCCCCCCCCCS[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100699468 569767066 /nfs/dbraw/zinc/76/70/66/569767066.db2.gz SBWHLOAEBCUOFI-FQEVSTJZSA-N 0 0 454.474 6.735 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100696252 569767131 /nfs/dbraw/zinc/76/71/31/569767131.db2.gz CXMXFZPHPMZXRN-PKOBYXMFSA-N 0 0 491.953 5.277 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000100702087 569767179 /nfs/dbraw/zinc/76/71/79/569767179.db2.gz PGTKLIMUKXMJKW-QGZVFWFLSA-N 0 0 497.876 5.834 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl ZINC000100702079 569767195 /nfs/dbraw/zinc/76/71/95/569767195.db2.gz OYSXENOXWOVQCN-SFHVURJKSA-N 0 0 466.906 6.235 50 30 JKEARN CCCCCCCCCCCCCCCCCCN1c2ccccc2S(=O)c2ccccc21 ZINC000100721308 569767615 /nfs/dbraw/zinc/76/76/15/569767615.db2.gz ZBRJEVKSYFTTMW-UHFFFAOYSA-N 0 0 467.763 9.566 50 30 JKEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(c3ccc(OCC)cc3)C2=O)C1=O ZINC000100723617 569767904 /nfs/dbraw/zinc/76/79/04/569767904.db2.gz OHTFNOXMNQMYHU-FCQUAONHSA-N 0 0 480.655 6.178 50 30 JKEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F ZINC000100773434 569769586 /nfs/dbraw/zinc/76/95/86/569769586.db2.gz FUXWSEUPHKCISH-QQKBAMFOSA-N 0 0 469.488 5.870 50 30 JKEARN O=C(Nc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1)c1c(F)c(F)c(F)c(F)c1F ZINC000100813743 569770545 /nfs/dbraw/zinc/77/05/45/569770545.db2.gz LUXMZPOTTHBYIX-UHFFFAOYSA-N 0 0 496.260 5.582 50 30 JKEARN CC(N=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1)c1ccc2ccccc2c1O ZINC000100814257 569770548 /nfs/dbraw/zinc/77/05/48/569770548.db2.gz VDEIAJPLCWGWLO-OKCVXOCRSA-N 0 0 483.369 6.754 50 30 JKEARN CCCCCCCCCCCCCCCCN(CCNS(C)(=O)=O)c1cc(C)c(N)c(C)c1 ZINC000100815538 569770680 /nfs/dbraw/zinc/77/06/80/569770680.db2.gz XXCVIHQIUOANGS-UHFFFAOYSA-N 0 0 481.791 6.723 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@H]2c1ccc(O)cc1 ZINC000100821648 569771311 /nfs/dbraw/zinc/77/13/11/569771311.db2.gz CGAJNMUGIVEWFW-FQEVSTJZSA-N 0 0 494.016 5.622 50 30 JKEARN Cc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)c(C)c1 ZINC000100822208 569771385 /nfs/dbraw/zinc/77/13/85/569771385.db2.gz CWADWRUSMKKXGP-QYQHSDTDSA-N 0 0 450.947 5.327 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc21 ZINC000100821954 569771452 /nfs/dbraw/zinc/77/14/52/569771452.db2.gz QTGZYKSUKREUOP-UHFFFAOYSA-N 0 0 471.619 6.594 50 30 JKEARN CCOc1ccc(NC2=CC(=NS(=O)(=O)c3cc(C)ccc3C)c3ccccc3C2=O)cc1 ZINC000100822242 569771468 /nfs/dbraw/zinc/77/14/68/569771468.db2.gz OMPMYTWLBXXXDD-NFFVHWSESA-N 0 0 460.555 5.072 50 30 JKEARN CCOc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000100822241 569771482 /nfs/dbraw/zinc/77/14/82/569771482.db2.gz LGLQPAWHDFJHII-JVCXMKTPSA-N 0 0 488.609 5.753 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc21 ZINC000100822985 569771590 /nfs/dbraw/zinc/77/15/90/569771590.db2.gz QAVSUYNFWLMFDB-UHFFFAOYSA-N 0 0 488.562 5.886 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 ZINC000100827961 569771825 /nfs/dbraw/zinc/77/18/25/569771825.db2.gz LNUHLVABJSWWKQ-NRFANRHFSA-N 0 0 470.704 6.666 50 30 JKEARN N#Cc1sc2nc3c(c(-c4ccccc4)c2c1N=Nc1c(O)ccc2ccccc21)CCCC3 ZINC000100830177 569771892 /nfs/dbraw/zinc/77/18/92/569771892.db2.gz WOKMEOXTIYMJDR-QNEJGDQOSA-N 0 0 460.562 7.988 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S ZINC000100854860 569772340 /nfs/dbraw/zinc/77/23/40/569772340.db2.gz HAQDSYMLZJYDFK-DYTRJAOYSA-N 0 0 498.718 6.001 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000100854809 569772390 /nfs/dbraw/zinc/77/23/90/569772390.db2.gz DYALPUFYMMSMCS-CZIZESTLSA-N 0 0 484.691 5.247 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000100856200 569772476 /nfs/dbraw/zinc/77/24/76/569772476.db2.gz KXLPRDCGEPHZOM-UHFFFAOYSA-N 0 0 457.530 9.376 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000100856336 569772477 /nfs/dbraw/zinc/77/24/77/569772477.db2.gz HZTMQDWYXOWZIJ-JWGURIENSA-N 0 0 460.064 7.485 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000100854897 569772506 /nfs/dbraw/zinc/77/25/06/569772506.db2.gz KTJYDRSNDZEYAG-CAPFRKAQSA-N 0 0 484.691 5.165 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000100856342 569772523 /nfs/dbraw/zinc/77/25/23/569772523.db2.gz GWUJRFJSMSFCJT-JCMHNJIXSA-N 0 0 478.054 7.624 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(NCCCCC)nc3ccccn3c2=O)SC1=S ZINC000100854932 569772542 /nfs/dbraw/zinc/77/25/42/569772542.db2.gz JAGBWDKNRNEZRH-HTXNQAPBSA-N 0 0 472.680 5.468 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)cc1 ZINC000100856344 569772554 /nfs/dbraw/zinc/77/25/54/569772554.db2.gz XEVUWLFPMZQGSY-XLNRJJMWSA-N 0 0 486.634 6.111 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl ZINC000100857299 569772634 /nfs/dbraw/zinc/77/26/34/569772634.db2.gz RYYMMJSZWQMHMH-MRXNPFEDSA-N 0 0 456.842 5.675 50 30 JKEARN F[C@@H](C(F)(F)F)C(F)(F)C12CC3(F)CC(F)(C1)CC(C(F)(F)[C@@H](F)C(F)(F)F)(C3)C2 ZINC000100858022 569772635 /nfs/dbraw/zinc/77/26/35/569772635.db2.gz QRFOUMBJIXTMMF-CCXFTSOHSA-N 0 0 472.260 6.829 50 30 JKEARN Cn1c2ccccc2s/c1=N/N=C/c1cc(Br)ccc1OCc1ccccc1 ZINC000100868780 569772838 /nfs/dbraw/zinc/77/28/38/569772838.db2.gz LZGGOQQKKWAZTC-ZUOQFLAMSA-N 0 0 452.377 5.516 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CC)C2=O)SC1=S ZINC000100871531 569772950 /nfs/dbraw/zinc/77/29/50/569772950.db2.gz ONJAWHYQBWGACA-ZCXUNETKSA-N 0 0 481.481 5.748 50 30 JKEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000100874125 569773415 /nfs/dbraw/zinc/77/34/15/569773415.db2.gz DJYVVTKQUDHQQU-YCNYHXFESA-N 0 0 493.588 6.022 50 30 JKEARN C=CCn1c2ccc(OCC)cc2s/c1=N\C(=O)c1cc(OCC)c(OCC)c(OCC)c1 ZINC000100875056 569773554 /nfs/dbraw/zinc/77/35/54/569773554.db2.gz FTESPMOGKLOBNS-QPLCGJKRSA-N 0 0 470.591 5.225 50 30 JKEARN CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1OC ZINC000100899009 569774688 /nfs/dbraw/zinc/77/46/88/569774688.db2.gz KVDCPIFJNZJSNJ-NKFKGCMQSA-N 0 0 463.603 5.114 50 30 JKEARN CCCCCCCCn1c(=N)c2cc(OC)c(OC)cc2nc1SCc1ccccc1F ZINC000100911323 569775339 /nfs/dbraw/zinc/77/53/39/569775339.db2.gz WTBHYDUTIQVQLJ-UHFFFAOYSA-N 0 0 457.615 6.325 50 30 JKEARN CCCCCCCCCCCCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 ZINC000100917821 569775630 /nfs/dbraw/zinc/77/56/30/569775630.db2.gz JATZMDCHXDIVST-UHFFFAOYSA-N 0 0 451.438 7.203 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc1 ZINC000100921208 569775892 /nfs/dbraw/zinc/77/58/92/569775892.db2.gz FSYLTPPHNFQFET-XLNRJJMWSA-N 0 0 484.643 5.678 50 30 JKEARN CCCCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCCCC ZINC000100924653 569776047 /nfs/dbraw/zinc/77/60/47/569776047.db2.gz KZQHQIRJBSMADC-UHFFFAOYSA-N 0 0 452.768 7.841 50 30 JKEARN CCOC(=O)C1=C(C)NC(Cl)=C(/C=N/OCc2ccc(F)cc2Cl)[C@@H]1c1ccc(Cl)cc1 ZINC000100926779 569776075 /nfs/dbraw/zinc/77/60/75/569776075.db2.gz MXZOONTVJQBMIY-BWKYPOAKSA-N 0 0 497.781 6.309 50 30 JKEARN CSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 ZINC000036611335 569777485 /nfs/dbraw/zinc/77/74/85/569777485.db2.gz GQTHTRNXNFZGCZ-NUGSKGIGSA-N 0 0 483.764 6.274 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)C1=C(NCc2ccccc2)C[C@H](c2ccccc2)CC1=O ZINC000100946992 569777531 /nfs/dbraw/zinc/77/75/31/569777531.db2.gz NPDWJAPJPMRBHZ-FQEVSTJZSA-N 0 0 464.487 5.835 50 30 JKEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2cccc(Oc3ccccc3)c2)s1 ZINC000036611904 569777641 /nfs/dbraw/zinc/77/76/41/569777641.db2.gz PFJXSVYUFOOZSQ-OAQYLSRUSA-N 0 0 496.514 6.409 50 30 JKEARN CCCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000036611926 569777673 /nfs/dbraw/zinc/77/76/73/569777673.db2.gz MMHMNBIIDCEFGM-PGGKNCGUSA-N 0 0 479.311 6.160 50 30 JKEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2cccc(Br)c2)s1 ZINC000036612235 569777786 /nfs/dbraw/zinc/77/77/86/569777786.db2.gz BBCOLLJQOJKSEU-HNNXBMFYSA-N 0 0 483.313 5.379 50 30 JKEARN CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(N)c1 ZINC000100970000 569777936 /nfs/dbraw/zinc/77/79/36/569777936.db2.gz VJJAXXWFWQDOBJ-UHFFFAOYSA-N 0 0 495.774 6.207 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccccc1CNc1cc(Cl)ccc1Cl ZINC000100969970 569777983 /nfs/dbraw/zinc/77/79/83/569777983.db2.gz CABDFXIYCHXGBX-UHFFFAOYSA-N 0 0 492.575 10.466 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)NNc2ccccc2)cc1[N+](=O)[O-] ZINC000100969674 569778024 /nfs/dbraw/zinc/77/80/24/569778024.db2.gz HTJORNAONNXLNX-UHFFFAOYSA-N 0 0 490.626 5.760 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-] ZINC000100969904 569778025 /nfs/dbraw/zinc/77/80/25/569778025.db2.gz YNLSNUZXFDLSSF-UHFFFAOYSA-N 0 0 498.730 7.532 50 30 JKEARN CCCCCCCCCCCCCCNC(=O)C(=O)NCCCCCCCCCCCCCC ZINC000100989529 569778675 /nfs/dbraw/zinc/77/86/75/569778675.db2.gz WFPGOPRUILAOFC-UHFFFAOYSA-N 0 0 480.822 8.621 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000100988124 569778705 /nfs/dbraw/zinc/77/87/05/569778705.db2.gz RVNRPNIBFJHUAF-HNNXBMFYSA-N 0 0 493.715 6.453 50 30 JKEARN CC(C)C1=CC(=Nc2ccccc2N=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)C=C(C(C)C)C1=O ZINC000100999512 569778840 /nfs/dbraw/zinc/77/88/40/569778840.db2.gz JDNFWBCAJJOBTG-UHFFFAOYSA-N 0 0 456.630 7.327 50 30 JKEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1ccccc1Cl ZINC000036627757 569778883 /nfs/dbraw/zinc/77/88/83/569778883.db2.gz IXHKMCAGZHJISN-UHFFFAOYSA-N 0 0 470.982 5.043 50 30 JKEARN C[C@@H](Nc1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N)c1ccccc1 ZINC000036628118 569779048 /nfs/dbraw/zinc/77/90/48/569779048.db2.gz DJJPFUAUBJEFDF-LJQANCHMSA-N 0 0 472.570 5.207 50 30 JKEARN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000101013674 569779224 /nfs/dbraw/zinc/77/92/24/569779224.db2.gz SQCMTVBCSROMKZ-UHFFFAOYSA-N 0 0 476.392 5.608 50 30 JKEARN CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc2nc(SC)sc2c1 ZINC000101015807 569779417 /nfs/dbraw/zinc/77/94/17/569779417.db2.gz PLVSJBBMQICSPW-UHFFFAOYSA-N 0 0 484.797 7.778 50 30 JKEARN CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(S(C)(=O)=O)c(N)c1 ZINC000101016816 569779548 /nfs/dbraw/zinc/77/95/48/569779548.db2.gz LCTZTSCBGMODKH-UHFFFAOYSA-N 0 0 488.760 5.774 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000101033570 569780141 /nfs/dbraw/zinc/78/01/41/569780141.db2.gz MDUMDIVHWKVTRX-MUFRIFMGSA-N 0 0 462.985 5.403 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069776 569781016 /nfs/dbraw/zinc/78/10/16/569781016.db2.gz SLLOSMSSMVYEGL-JBCNATCCSA-N 0 0 466.306 5.523 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069850 569781032 /nfs/dbraw/zinc/78/10/32/569781032.db2.gz VBTYQOUQDMLCHT-MRJHHRETSA-N 0 0 493.313 5.292 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)sc1C ZINC000101069959 569781083 /nfs/dbraw/zinc/78/10/83/569781083.db2.gz GLXONAZVUFOAPZ-GHNGSUTGSA-N 0 0 469.360 5.149 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101069924 569781086 /nfs/dbraw/zinc/78/10/86/569781086.db2.gz FNVIYDZWTACQAL-YDJIHCHBSA-N 0 0 452.279 5.215 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1Cl ZINC000101069910 569781092 /nfs/dbraw/zinc/78/10/92/569781092.db2.gz MBRYCFZYXWCYQI-MRJHHRETSA-N 0 0 482.761 6.037 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nc3ccc(Br)cc3s2)[C@H]1c1ccccc1)c1ccccc1 ZINC000101096626 569782418 /nfs/dbraw/zinc/78/24/18/569782418.db2.gz ABUZQSOHRNCQMM-NHFXJNLRSA-N 0 0 491.366 5.685 50 30 JKEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000101101344 569782825 /nfs/dbraw/zinc/78/28/25/569782825.db2.gz JBZFVRJAPFHHRU-HOGKFDNTSA-N 0 0 489.325 5.212 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccccc1Cl)c1ccccc1 ZINC000101104143 569783067 /nfs/dbraw/zinc/78/30/67/569783067.db2.gz OQHGLWQUBJMHCQ-YDJIHCHBSA-N 0 0 468.734 5.729 50 30 JKEARN CCCCCCCCCCCOC(=O)c1cccc2c1-c1ccccc1C2=NNc1ccccc1 ZINC000101126311 569783829 /nfs/dbraw/zinc/78/38/29/569783829.db2.gz MVQCCJAUGRCVKA-MEIHLTSWSA-N 0 0 468.641 8.219 50 30 JKEARN CCCCCCCCCCCCCCCCS(=O)(=O)NNC(=S)Nc1ccccc1 ZINC000101133647 569784164 /nfs/dbraw/zinc/78/41/64/569784164.db2.gz PVMSELFFNOMJHZ-UHFFFAOYSA-N 0 0 455.734 6.700 50 30 JKEARN COc1ccc(CC[NH+]=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2-c2ccccc2)cc1 ZINC000101155715 569784868 /nfs/dbraw/zinc/78/48/68/569784868.db2.gz ORDKRORIMRTEKK-VEILYXNESA-N 0 0 468.582 5.503 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nnc1-c1ccccc1Cl ZINC000037397925 569786999 /nfs/dbraw/zinc/78/69/99/569786999.db2.gz MPTASXXATAAQJE-UHFFFAOYSA-N 0 0 493.007 6.146 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)nnc1-c1ccccc1Cl ZINC000037398640 569787426 /nfs/dbraw/zinc/78/74/26/569787426.db2.gz JJHMSXZAOUNBOL-UHFFFAOYSA-N 0 0 491.016 6.338 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nnc1-c1cccc(OC)c1 ZINC000037398891 569787462 /nfs/dbraw/zinc/78/74/62/569787462.db2.gz PVABKJSJEVTXQJ-UHFFFAOYSA-N 0 0 488.588 5.501 50 30 JKEARN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(Br)cc1 ZINC000101226023 569787546 /nfs/dbraw/zinc/78/75/46/569787546.db2.gz NOBWNHPDKWDQJK-WDIQAHRZSA-N 0 0 488.432 5.618 50 30 JKEARN CCCCCCCCCCCCCCCCCC(N)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000101277352 569788904 /nfs/dbraw/zinc/78/89/04/569788904.db2.gz JUNFKFIPDNHRLX-QLCUAMEZSA-N 0 0 463.703 6.818 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC ZINC000101285521 569789163 /nfs/dbraw/zinc/78/91/63/569789163.db2.gz CARJFGVRHXQNFK-RUZDIDTESA-N 0 0 477.605 6.246 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cc(Cl)ccc1OC(F)F ZINC000101285451 569789184 /nfs/dbraw/zinc/78/91/84/569789184.db2.gz GCCPKCACXZLMPS-GOSISDBHSA-N 0 0 454.905 5.335 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 ZINC000101285543 569789202 /nfs/dbraw/zinc/78/92/02/569789202.db2.gz XYVZLDCJVFRAGK-XMMPIXPASA-N 0 0 451.998 6.882 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287229 569789369 /nfs/dbraw/zinc/78/93/69/569789369.db2.gz DLEUJMVQCQSUMK-CZNAVJSXSA-N 0 0 482.580 5.566 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287295 569789524 /nfs/dbraw/zinc/78/95/24/569789524.db2.gz PMVOXODZPGFDFP-SBXHHDGASA-N 0 0 458.514 5.298 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287290 569789550 /nfs/dbraw/zinc/78/95/50/569789550.db2.gz ZLTWRLKYDFLAHE-IUKMQXEJSA-N 0 0 454.526 5.396 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294407 569790087 /nfs/dbraw/zinc/79/00/87/569790087.db2.gz XLTDOURMIYORER-QKJBWNOYSA-N 0 0 496.588 6.104 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000101294181 569790134 /nfs/dbraw/zinc/79/01/34/569790134.db2.gz SCHHLPYPDPCFTR-NGAXIMOQSA-N 0 0 481.548 5.197 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000101314033 569792499 /nfs/dbraw/zinc/79/24/99/569792499.db2.gz QXGYAGKMZMTBIU-ZHHPLPSFSA-N 0 0 486.549 5.643 50 30 JKEARN N#Cc1c(=N)n2c(cc1-c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)-c1cc3c(cc1CC2)OCO3 ZINC000101357784 569794201 /nfs/dbraw/zinc/79/42/01/569794201.db2.gz ILNWHCZTWTVJDE-UHFFFAOYSA-N 0 0 486.871 5.280 50 30 JKEARN COc1cc(OC)c(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)cc1Cl ZINC000101363932 569794534 /nfs/dbraw/zinc/79/45/34/569794534.db2.gz ILPCUMUMXPOJJP-UHFFFAOYSA-N 0 0 459.851 6.553 50 30 JKEARN C=CCNC(=O)Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000037556120 569795129 /nfs/dbraw/zinc/79/51/29/569795129.db2.gz YTIQGURDLCUODK-UHFFFAOYSA-N 0 0 453.369 5.685 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2cccc(F)c2)C1=O ZINC000101374353 569795114 /nfs/dbraw/zinc/79/51/14/569795114.db2.gz FWONCGPYXGKSJH-LFVJCYFKSA-N 0 0 489.568 6.257 50 30 JKEARN Cc1ccc2[nH]cc(CCN3C(=O)[C@@H](CC(=O)Nc4ccccc4)S/C3=N/c3ccccc3)c2c1 ZINC000101379623 569795290 /nfs/dbraw/zinc/79/52/90/569795290.db2.gz JGUPOTZYXQBUCX-BGVLTHFVSA-N 0 0 482.609 5.679 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2[C@@H]1c1ccccc1F ZINC000101384937 569795459 /nfs/dbraw/zinc/79/54/59/569795459.db2.gz CSUWOGARBDQUDQ-HSZRJFAPSA-N 0 0 481.524 5.298 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@@H]1c1ccccc1Cl ZINC000101389813 569795842 /nfs/dbraw/zinc/79/58/42/569795842.db2.gz UXLAMWJHNVWOFM-XMMPIXPASA-N 0 0 494.016 5.351 50 30 JKEARN CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)ON1C(=O)CCC1=O ZINC000101445807 569797676 /nfs/dbraw/zinc/79/76/76/569797676.db2.gz HKWLQDYVQCZTQP-UHFFFAOYSA-N 0 0 461.715 6.044 50 30 JKEARN CCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N/c1ccc(C)cc1 ZINC000101451023 569797736 /nfs/dbraw/zinc/79/77/36/569797736.db2.gz XVASJQMBQBZKJZ-NEWZVLFWSA-N 0 0 460.555 6.056 50 30 JKEARN C=CCN(C(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)CC)CC2)C1CCCC1 ZINC000037604623 569798569 /nfs/dbraw/zinc/79/85/69/569798569.db2.gz JXQJPQLPHYYOET-LMSSTIIKSA-N 0 0 492.635 5.824 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)C(C)C)CC3)o1 ZINC000037605683 569798725 /nfs/dbraw/zinc/79/87/25/569798725.db2.gz XQYXCIGYFRSAOC-MHZLTWQESA-N 0 0 472.585 5.213 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)C2CCCC2)CC3)o1 ZINC000037607420 569799074 /nfs/dbraw/zinc/79/90/74/569799074.db2.gz FHEGBKJMZQJFGK-LJAQVGFWSA-N 0 0 498.623 5.747 50 30 JKEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101503813 569800974 /nfs/dbraw/zinc/80/09/74/569800974.db2.gz LPRWLSDBUZYOJF-HOGKFDNTSA-N 0 0 491.341 5.034 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC)C2=O)c(C)c1 ZINC000038205590 569801031 /nfs/dbraw/zinc/80/10/31/569801031.db2.gz SDQOJPBUUKBRQD-PXLXIMEGSA-N 0 0 461.612 5.634 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4Cl)cc3)C(=O)N2C)cc1 ZINC000101508199 569801184 /nfs/dbraw/zinc/80/11/84/569801184.db2.gz BVQWQTZXGLDDRN-DOGKOTLKSA-N 0 0 463.002 6.715 50 30 JKEARN N#Cc1c(C(=O)c2nc3ccccc3s2)nn(-c2ccccc2)c1-c1nc2ccccc2s1 ZINC000038300402 569801241 /nfs/dbraw/zinc/80/12/41/569801241.db2.gz LBNLFZSMGXJBGV-UHFFFAOYSA-N 0 0 463.547 5.861 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@H](C)C3)cc1 ZINC000101725942 569803320 /nfs/dbraw/zinc/80/33/20/569803320.db2.gz JWIQCUTZYAVHKK-CAUYNWHBSA-N 0 0 452.601 6.114 50 30 JKEARN COc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000101763654 569804013 /nfs/dbraw/zinc/80/40/13/569804013.db2.gz HRVBVKNYRYEUER-BXLUMZSYSA-N 0 0 481.621 7.034 50 30 JKEARN CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1OC)CC[C@@H](C(C)(C)C)C2 ZINC000101892893 569807479 /nfs/dbraw/zinc/80/74/79/569807479.db2.gz JPRPJHQCNPRUGF-UZOOHMMHSA-N 0 0 490.669 7.309 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)c(OC)c1 ZINC000101903833 569807670 /nfs/dbraw/zinc/80/76/70/569807670.db2.gz BNPLJGBQUAPUSS-YFCOXDMTSA-N 0 0 498.579 5.505 50 30 JKEARN COc1ccc2c(c1)CC[C@H]1[C@H]3CC/C(=N\NS(=O)(=O)c4ccc(C)cc4)[C@]3(C)CC[C@H]21 ZINC000101921821 569807907 /nfs/dbraw/zinc/80/79/07/569807907.db2.gz GGYOQFAMINOJBE-JCJXXVRASA-N 0 0 452.620 5.194 50 30 JKEARN CCCCCCCCn1c(COc2ccc(Br)cc2)nn(CN2CCOCC2)c1=S ZINC000102176332 569810849 /nfs/dbraw/zinc/81/08/49/569810849.db2.gz MBMGOHGQBUNYFQ-UHFFFAOYSA-N 0 0 497.503 5.406 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccco1 ZINC000102050513 569809171 /nfs/dbraw/zinc/80/91/71/569809171.db2.gz KCUGLLTWDARDRN-SDXDJHTJSA-N 0 0 463.493 5.372 50 30 JKEARN CCCCCCCCCCCCCCCCCCC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O ZINC000102056478 569809202 /nfs/dbraw/zinc/80/92/02/569809202.db2.gz KVCLNBSWJSFNMM-UHFFFAOYSA-N 0 0 463.917 8.972 50 30 JKEARN CC(C)CCOc1ccc(/C(CCC/C(=N/O)c2ccc(OCCC(C)C)cc2)=N/O)cc1 ZINC000102074664 569809329 /nfs/dbraw/zinc/80/93/29/569809329.db2.gz WXMAQAYMFCZBMA-CMFFYZNBSA-N 0 0 454.611 6.764 50 30 JKEARN CCCCCCCCCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12 ZINC000102079620 569809442 /nfs/dbraw/zinc/80/94/42/569809442.db2.gz LTRNPJXTVGQXRR-UHFFFAOYSA-N 0 0 458.429 8.506 50 30 JKEARN Cc1cc(Br)cc(C)c1/N=C1/c2ccccc2N(CN2CCc3ccccc3C2)C1=O ZINC000039381164 569809568 /nfs/dbraw/zinc/80/95/68/569809568.db2.gz JMTLFEMYECMOTJ-FVDSYPCUSA-N 0 0 474.402 5.549 50 30 JKEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(Cc5ccccc5)CC4)o3)o2)c1 ZINC000039404130 569809723 /nfs/dbraw/zinc/80/97/23/569809723.db2.gz KQHTWTLBKMOLRF-UHFFFAOYSA-N 0 0 454.530 5.016 50 30 JKEARN COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc3c(cc2Br)OCO3)ccc1O ZINC000102133642 569810090 /nfs/dbraw/zinc/81/00/90/569810090.db2.gz NGIOLKGVWIXFFQ-OPEKNORGSA-N 0 0 480.318 5.266 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\CCc3ccccc3)N(c3ccc(F)cc3)C1=O)S2 ZINC000102145033 569810191 /nfs/dbraw/zinc/81/01/91/569810191.db2.gz HDDIDMNEYCIVAX-CNPBBGJZSA-N 0 0 491.613 5.924 50 30 JKEARN CCN1C(=O)/C(=C/c2cc3c(c(OC)c2)OCO3)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000102144007 569810220 /nfs/dbraw/zinc/81/02/20/569810220.db2.gz NEDPELXXHZVYFB-INCSMEFSSA-N 0 0 465.575 5.038 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(Cl)c3)N(c3ccc(O)cc3)C1=O)S2 ZINC000102153325 569810305 /nfs/dbraw/zinc/81/03/05/569810305.db2.gz UZVZALQVOFOVJG-NPGCFZLRSA-N 0 0 496.013 6.233 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(c3ccc(O)cc3)C1=O)S2 ZINC000102153396 569810327 /nfs/dbraw/zinc/81/03/27/569810327.db2.gz KVURORURQKYVEA-NPGCFZLRSA-N 0 0 479.558 5.719 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(C3CCCCC3)C1=O)S2 ZINC000102152723 569810328 /nfs/dbraw/zinc/81/03/28/569810328.db2.gz UWGMEOJERIQMRS-SLJQUXCSSA-N 0 0 465.644 5.871 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102168960 569810420 /nfs/dbraw/zinc/81/04/20/569810420.db2.gz KKXUUCHSQSOGPL-CZNAVJSXSA-N 0 0 470.569 5.355 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000102169246 569810426 /nfs/dbraw/zinc/81/04/26/569810426.db2.gz WOIPVHFXXNWFOB-IUKMQXEJSA-N 0 0 456.542 5.047 50 30 JKEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102169876 569810616 /nfs/dbraw/zinc/81/06/16/569810616.db2.gz HMSFEFBBPONDJL-SBXHHDGASA-N 0 0 476.960 5.392 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)ccc1OCC(C)C ZINC000102175616 569810800 /nfs/dbraw/zinc/81/08/00/569810800.db2.gz FKVYNLFCNQGIIM-ZHHPLPSFSA-N 0 0 462.571 5.108 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)ccc1OCC(C)C ZINC000102175611 569810831 /nfs/dbraw/zinc/81/08/31/569810831.db2.gz FKVYNLFCNQGIIM-AYWGPLOBSA-N 0 0 462.571 5.108 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)Cc3ccccc3)N2[C@@H]1c1ccccc1C ZINC000102257622 569811560 /nfs/dbraw/zinc/81/15/60/569811560.db2.gz DNAJFHAZIZSSIF-AREMUKBSSA-N 0 0 487.625 5.348 50 30 JKEARN COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2[C@H]2CCCC[C@H]2C)cc1 ZINC000102361216 569812571 /nfs/dbraw/zinc/81/25/71/569812571.db2.gz RXFCJJLHEUHROV-PNCHPQGNSA-N 0 0 475.618 5.696 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Oc2ccccc2)c1 ZINC000102449818 569813184 /nfs/dbraw/zinc/81/31/84/569813184.db2.gz QUTCSFQQCFJICS-VWLOTQADSA-N 0 0 477.564 6.159 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102587839 569814445 /nfs/dbraw/zinc/81/44/45/569814445.db2.gz DGASSVXFEIXGLT-AYWGPLOBSA-N 0 0 463.917 5.374 50 30 JKEARN CC(C)(C)c1ccc(Cn2nccc2NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 ZINC000040072396 569815540 /nfs/dbraw/zinc/81/55/40/569815540.db2.gz STWOAQQJNRCJRD-UHFFFAOYSA-N 0 0 498.587 5.204 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1ccc(C#N)cc1 ZINC000102680106 569815615 /nfs/dbraw/zinc/81/56/15/569815615.db2.gz YGZRZBSAELFSMW-KMRXNPHXSA-N 0 0 451.501 6.267 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1ccc(C#N)cc1 ZINC000102680114 569815625 /nfs/dbraw/zinc/81/56/25/569815625.db2.gz YGZRZBSAELFSMW-LYZGTLIUSA-N 0 0 451.501 6.267 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)cc1C ZINC000102733348 569818465 /nfs/dbraw/zinc/81/84/65/569818465.db2.gz UNWBDBVTULTHIQ-MRJHHRETSA-N 0 0 460.511 5.141 50 30 JKEARN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC ZINC000040164463 569822941 /nfs/dbraw/zinc/82/29/41/569822941.db2.gz HXFPPRPLRSPNIB-VARSQMIESA-N 0 0 481.806 8.003 50 30 endogenous,in-man JKEARN COc1ccc(C2=C(/C=N\Cc3ccccc3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000102784211 569823952 /nfs/dbraw/zinc/82/39/52/569823952.db2.gz MRSBMLLXPDRXKN-DTNLCIQKSA-N 0 0 475.588 7.219 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(F)c3)sc2c1 ZINC000102863212 569825228 /nfs/dbraw/zinc/82/52/28/569825228.db2.gz IANOYSODGDSCSS-NHFXJNLRSA-N 0 0 480.542 5.522 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102875758 569826312 /nfs/dbraw/zinc/82/63/12/569826312.db2.gz UARDNDZLFCPMNF-COUQNMRISA-N 0 0 488.634 6.724 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102875760 569826490 /nfs/dbraw/zinc/82/64/90/569826490.db2.gz UARDNDZLFCPMNF-BUANBSPESA-N 0 0 488.634 6.724 50 30 JKEARN COc1ccc2ccccc2c1/C=C1/S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O ZINC000102877700 569826499 /nfs/dbraw/zinc/82/64/99/569826499.db2.gz UJCFBCVETQNXTI-AGUGBPJKSA-N 0 0 464.590 6.521 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccccc1 ZINC000102876176 569826579 /nfs/dbraw/zinc/82/65/79/569826579.db2.gz BYWUCYSUHLEXII-MOBKVPTQSA-N 0 0 454.507 5.562 50 30 JKEARN COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000102896767 569826657 /nfs/dbraw/zinc/82/66/57/569826657.db2.gz JOHDVGWIKHZKHB-ONUIUJJFSA-N 0 0 453.538 5.760 50 30 JKEARN CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000102928418 569827249 /nfs/dbraw/zinc/82/72/49/569827249.db2.gz FQFMTZPQVIUQTR-NKHPTUSLSA-N 0 0 493.600 5.037 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102928788 569827296 /nfs/dbraw/zinc/82/72/96/569827296.db2.gz JVEONSGGJLWZER-JBCNATCCSA-N 0 0 490.581 5.378 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000102928630 569827467 /nfs/dbraw/zinc/82/74/67/569827467.db2.gz BQAVKORZZRATFJ-QOJBNDRUSA-N 0 0 464.543 5.740 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102929168 569827485 /nfs/dbraw/zinc/82/74/85/569827485.db2.gz XQQKQUCYVJVOKU-OBVHCKHUSA-N 0 0 460.580 5.909 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102929487 569827837 /nfs/dbraw/zinc/82/78/37/569827837.db2.gz HDVMXDFUOQHPJW-MOBKVPTQSA-N 0 0 490.512 5.079 50 30 JKEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102930144 569828070 /nfs/dbraw/zinc/82/80/70/569828070.db2.gz VIFQCDUVERJQKB-COUQNMRISA-N 0 0 498.560 5.326 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102932049 569828652 /nfs/dbraw/zinc/82/86/52/569828652.db2.gz OSPMYZGAUSOFCL-HFEWCJDKSA-N 0 0 490.537 5.150 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000102932586 569828726 /nfs/dbraw/zinc/82/87/26/569828726.db2.gz LMZYFRNEVRGCGW-LFVOPCPISA-N 0 0 499.386 5.157 50 30 JKEARN CCCCCCCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccc(C)c1 ZINC000102932346 569828798 /nfs/dbraw/zinc/82/87/98/569828798.db2.gz SVAIQKHUVOTCDW-UHFFFAOYSA-N 0 0 485.097 7.307 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102932219 569828848 /nfs/dbraw/zinc/82/88/48/569828848.db2.gz BWBQAFRJLJEDDB-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN Cc1ccc([C@@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1 ZINC000102945633 569829746 /nfs/dbraw/zinc/82/97/46/569829746.db2.gz UOYKLIOXIYKNJD-BFDKZUKCSA-N 0 0 453.574 6.490 50 30 JKEARN CCCCCCCC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)c2cccs2)CC1 ZINC000102992253 569830778 /nfs/dbraw/zinc/83/07/78/569830778.db2.gz OBBXNCANWQUYJB-UHFFFAOYSA-N 0 0 473.658 5.034 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1cccs1)Cc1ccc2c(c1)OCO2)C(C)C ZINC000102995390 569830913 /nfs/dbraw/zinc/83/09/13/569830913.db2.gz BZFDLIIFSOMYII-UHFFFAOYSA-N 0 0 486.678 5.993 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(N(C)C)c(CN(CC(C)C)C(=O)c2cccc(C)c2)c1 ZINC000102993539 569830934 /nfs/dbraw/zinc/83/09/34/569830934.db2.gz BGHFGIDMNOHBDA-UHFFFAOYSA-N 0 0 465.682 6.658 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(OC)c2)s1 ZINC000102996313 569830976 /nfs/dbraw/zinc/83/09/76/569830976.db2.gz QNGVKSCHHXPKOM-QHCPKHFHSA-N 0 0 494.661 5.630 50 30 JKEARN CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102996071 569831021 /nfs/dbraw/zinc/83/10/21/569831021.db2.gz RJDXHXCBFJATMQ-NDEPHWFRSA-N 0 0 481.706 5.117 50 30 JKEARN CCCCCCCCCC(=O)N1CCN(c2cc(Oc3ccccc3OC)ncn2)C[C@@H]1C ZINC000102998055 569831086 /nfs/dbraw/zinc/83/10/86/569831086.db2.gz FQUPCUKVCSOVRI-NRFANRHFSA-N 0 0 454.615 5.455 50 30 JKEARN CCCCCCCCCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@H]1CCCO1 ZINC000103000715 569831248 /nfs/dbraw/zinc/83/12/48/569831248.db2.gz KUGDUCDSRVQZAK-AREMUKBSSA-N 0 0 495.726 6.234 50 30 JKEARN CCCCCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C)cc1 ZINC000102999854 569831266 /nfs/dbraw/zinc/83/12/66/569831266.db2.gz BRZLKAIGPAENDY-UHFFFAOYSA-N 0 0 458.712 6.424 50 30 JKEARN CCCCCCCOc1ccc(NC(=O)N2CC(=O)N3CCc4cc(F)ccc4[C@@H]3C2)cc1 ZINC000103017475 569831864 /nfs/dbraw/zinc/83/18/64/569831864.db2.gz KZDLQYORYINGQG-DEOSSOPVSA-N 0 0 453.558 5.148 50 30 JKEARN CCCCCCCOc1ccc(NC(=O)N2CC(=O)N3CCc4ccc(Cl)cc4[C@H]3C2)cc1 ZINC000103017466 569831887 /nfs/dbraw/zinc/83/18/87/569831887.db2.gz OANWDUWWUBNCMY-XMMPIXPASA-N 0 0 470.013 5.663 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000103026475 569831992 /nfs/dbraw/zinc/83/19/92/569831992.db2.gz VEVLVIZKKNSZEO-QHCPKHFHSA-N 0 0 497.617 5.037 50 30 JKEARN CCCCCCCCCC(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC1 ZINC000103059937 569832452 /nfs/dbraw/zinc/83/24/52/569832452.db2.gz UGFQRUWQJFOLME-CLJLJLNGSA-N 0 0 483.697 5.223 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nnc2-c2ccccc2)cc1C ZINC000103091972 569832786 /nfs/dbraw/zinc/83/27/86/569832786.db2.gz XAPOCINTKXDYNV-IMRQLAEWSA-N 0 0 494.664 6.524 50 30 JKEARN C[C@@H](OC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccco1)CC2)C(=O)NC1(C#N)CCCCC1 ZINC000103139091 569833259 /nfs/dbraw/zinc/83/32/59/569833259.db2.gz XCXORZFFKUXTPE-UGDGIKRESA-N 0 0 469.541 5.203 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@@H]1c1cccc(C)c1 ZINC000103154957 569833476 /nfs/dbraw/zinc/83/34/76/569833476.db2.gz DENXJRKNWPKAID-RUZDIDTESA-N 0 0 491.588 5.145 50 30 JKEARN Cc1ccc(Cl)cc1N=C1C=C(NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O ZINC000103321538 569834599 /nfs/dbraw/zinc/83/45/99/569834599.db2.gz JBWNSPYVQXLCFA-OLFWJLLRSA-N 0 0 479.001 6.142 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N/c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O ZINC000103627178 569836777 /nfs/dbraw/zinc/83/67/77/569836777.db2.gz PVLGXTXSRUZSGY-QNCBELBMSA-N 0 0 498.460 7.168 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(N(CC)CC)cc2OCC)C1=O ZINC000103667695 569836867 /nfs/dbraw/zinc/83/68/67/569836867.db2.gz LKDAHCFKQSTCBM-JJIBRWJFSA-N 0 0 494.657 6.038 50 30 JKEARN CC(C)N1C(=O)/C(=C\c2ccc(OCC#N)c(Br)c2)S/C1=N/c1ccccc1 ZINC000103686112 569837084 /nfs/dbraw/zinc/83/70/84/569837084.db2.gz DTXBSFBNSNDYFW-SIEMAEAWSA-N 0 0 456.365 5.364 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000103698706 569837119 /nfs/dbraw/zinc/83/71/19/569837119.db2.gz JOTWLLPHULABRJ-JJIBRWJFSA-N 0 0 471.578 6.118 50 30 JKEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N/c1ccc(Br)cc1 ZINC000103690997 569837133 /nfs/dbraw/zinc/83/71/33/569837133.db2.gz IUBGAYCMJOKRSU-OFBVGVCLSA-N 0 0 486.313 5.058 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000103698598 569837135 /nfs/dbraw/zinc/83/71/35/569837135.db2.gz QJMXVGZPGNASJP-KOEQRZSOSA-N 0 0 486.637 6.509 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000103698678 569837139 /nfs/dbraw/zinc/83/71/39/569837139.db2.gz KBIYZRFCQNHXND-LFVJCYFKSA-N 0 0 472.610 6.255 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3cccc(C)c3)c2C)C1=O ZINC000103698685 569837140 /nfs/dbraw/zinc/83/71/40/569837140.db2.gz NSAHVZCKUWQBJA-LFVJCYFKSA-N 0 0 472.610 6.255 50 30 JKEARN CCOc1ccc(/N=C2\S/C(=C\c3c(C)[nH]c4ccccc43)C(=O)N2C2CCCCC2)cc1 ZINC000103686992 569837146 /nfs/dbraw/zinc/83/71/46/569837146.db2.gz CMGXBKKQCIDHAC-WAMJVRJTSA-N 0 0 459.615 6.812 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1cc([N+](=O)[O-])ccc1C ZINC000103715644 569837353 /nfs/dbraw/zinc/83/73/53/569837353.db2.gz FCKNDCOZRIULOO-HOPLIYESSA-N 0 0 492.479 5.068 50 30 JKEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1 ZINC000103746593 569837653 /nfs/dbraw/zinc/83/76/53/569837653.db2.gz UTOGFWAFPBDMQU-ZZIIXHQDSA-N 0 0 460.555 5.072 50 30 JKEARN CCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3C)c3ccccc3C2=O)cc1 ZINC000103746270 569837667 /nfs/dbraw/zinc/83/76/67/569837667.db2.gz SBJNBIJSIFBZFZ-WEMUOSSPSA-N 0 0 460.555 5.072 50 30 JKEARN Cc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)c(C)c1 ZINC000103746236 569837672 /nfs/dbraw/zinc/83/76/72/569837672.db2.gz CWADWRUSMKKXGP-HPNDGRJYSA-N 0 0 450.947 5.327 50 30 JKEARN CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000103746433 569837677 /nfs/dbraw/zinc/83/76/77/569837677.db2.gz NHYNDLSDWDKEKO-QCWLDUFUSA-N 0 0 487.581 5.139 50 30 JKEARN Cc1ccc(SC2=C/C(=N/S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 ZINC000103746820 569837705 /nfs/dbraw/zinc/83/77/05/569837705.db2.gz YHJZZJLHUDJTRF-DAFNUICNSA-N 0 0 498.423 5.808 50 30 JKEARN Cc1ccc(SC2=C/C(=N/S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 ZINC000103746834 569837709 /nfs/dbraw/zinc/83/77/09/569837709.db2.gz ODNWSIZCIOAJLP-VYIQYICTSA-N 0 0 461.608 5.971 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(Br)c2)C1=O ZINC000103771508 569838077 /nfs/dbraw/zinc/83/80/77/569838077.db2.gz USUHBKCRNOZQDH-SFQUDFHCSA-N 0 0 460.349 5.001 50 30 JKEARN Oc1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1 ZINC000103781749 569838094 /nfs/dbraw/zinc/83/80/94/569838094.db2.gz HONQIVOTEHMXAO-JEPNHJGPSA-N 0 0 497.516 8.698 50 30 JKEARN C=CCOc1ccc(C=C2SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000103771326 569838117 /nfs/dbraw/zinc/83/81/17/569838117.db2.gz ROFQYOMRMIDMKH-HAVVHWLPSA-N 0 0 495.597 5.592 50 30 JKEARN C=CC[C@@H](C(=O)N(CC=C)Cc1ccc(OC)cc1)c1ccccc1I ZINC000043214616 569838188 /nfs/dbraw/zinc/83/81/88/569838188.db2.gz CZKXLQHXKGCDSO-HXUWFJFHSA-N 0 0 461.343 5.174 50 30 JKEARN C=C1[C@@H](C/C=C(\C)CCC=O)CC[C@H](C)[C@@]1(C)CC[C@H](C(=O)OC(C)(C)C)P(=O)(OC)OC ZINC000043762830 569838408 /nfs/dbraw/zinc/83/84/08/569838408.db2.gz WGNPNUNWAOSEEA-SDKKGVAUSA-N 0 0 484.614 6.887 50 30 JKEARN CCc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000043764373 569838618 /nfs/dbraw/zinc/83/86/18/569838618.db2.gz UZVJFSJORHKJAZ-NHKHRBQYSA-N 0 0 489.575 5.550 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@@H]2c2ccc(O)cc2)C1 ZINC000044859030 569839461 /nfs/dbraw/zinc/83/94/61/569839461.db2.gz KTRMFTPRGWFTGU-JOCHJYFZSA-N 0 0 462.937 5.153 50 30 JKEARN CSc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 ZINC000044859107 569839479 /nfs/dbraw/zinc/83/94/79/569839479.db2.gz MGZTZLYUPIDHGV-QHCPKHFHSA-N 0 0 458.587 5.515 50 30 JKEARN COc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(C)cc2)c1 ZINC000044858902 569839485 /nfs/dbraw/zinc/83/94/85/569839485.db2.gz ZZHCGGRKISWKAC-DEOSSOPVSA-N 0 0 456.546 5.111 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2cccc(Cl)c2)cc1 ZINC000044858770 569839512 /nfs/dbraw/zinc/83/95/12/569839512.db2.gz DXBZKSSFHAJMPS-XMMPIXPASA-N 0 0 490.991 5.846 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(OC)cc2)cc1 ZINC000044859367 569839593 /nfs/dbraw/zinc/83/95/93/569839593.db2.gz GSRUTRVYTYXLDO-VWLOTQADSA-N 0 0 486.572 5.201 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000044859222 569839601 /nfs/dbraw/zinc/83/96/01/569839601.db2.gz PGWZZBMVIXJHRW-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(N)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000044973606 569839838 /nfs/dbraw/zinc/83/98/38/569839838.db2.gz KHYGPQYSTYETGO-OAQYLSRUSA-N 0 0 486.597 5.280 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C(C)C)cc2)cc1OCC ZINC000045939766 569840346 /nfs/dbraw/zinc/84/03/46/569840346.db2.gz KSVBSSQYXLMJPY-UHFFFAOYSA-N 0 0 460.578 5.401 50 30 JKEARN CCCCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc([C@H](C)CC)cc2)cc1 ZINC000045940297 569840438 /nfs/dbraw/zinc/84/04/38/569840438.db2.gz KOTLYIOHQUPHLD-OAQYLSRUSA-N 0 0 458.606 6.172 50 30 JKEARN CC[C@@H](C)c1ccc(NC(=NCc2ccncc2)NC(=O)c2cccc(Br)c2)cc1 ZINC000045940419 569840470 /nfs/dbraw/zinc/84/04/70/569840470.db2.gz PIBAROFRTSWHDM-QGZVFWFLSA-N 0 0 465.395 5.565 50 30 JKEARN CC[C@H](C)c1ccc(NC(=NCc2ccncc2)NC(=O)c2cccc(Br)c2)cc1 ZINC000045940421 569840487 /nfs/dbraw/zinc/84/04/87/569840487.db2.gz PIBAROFRTSWHDM-KRWDZBQOSA-N 0 0 465.395 5.565 50 30 JKEARN Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2F)cc1 ZINC000104121221 569841138 /nfs/dbraw/zinc/84/11/38/569841138.db2.gz RYDBNNQGEHXQEF-MRJHHRETSA-N 0 0 455.407 5.779 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000104198614 569842877 /nfs/dbraw/zinc/84/28/77/569842877.db2.gz WDXVCBLCYYMPHY-CJJGVWJISA-N 0 0 487.552 5.254 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000104200521 569842931 /nfs/dbraw/zinc/84/29/31/569842931.db2.gz RCPVLDWQMAWQOB-IUKMQXEJSA-N 0 0 479.617 5.540 50 30 JKEARN CCCCCCCCCNC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O ZINC000104208493 569843068 /nfs/dbraw/zinc/84/30/68/569843068.db2.gz RXQFFVFJNOFWJW-UHFFFAOYSA-N 0 0 484.465 5.103 50 30 JKEARN COc1cc(C(=O)/C(=C/c2c(C)[nH]c3ccccc32)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000049551935 569848628 /nfs/dbraw/zinc/84/86/28/569848628.db2.gz PPQAIFYOJQOIES-HKWRFOASSA-N 0 0 467.525 5.802 50 30 JKEARN N#CCn1c(=O)c2c(-c3ccccc3)csc2nc1CN1CCC[C@H]1c1nc2ccccc2s1 ZINC000049573597 569848682 /nfs/dbraw/zinc/84/86/82/569848682.db2.gz JRBJLABQVGIPAA-FQEVSTJZSA-N 0 0 483.622 5.595 50 30 JKEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000049625218 569849768 /nfs/dbraw/zinc/84/97/68/569849768.db2.gz WIFVTNOYEPQATM-QDEBQFNMSA-N 0 0 483.616 5.153 50 30 JKEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000049625219 569849772 /nfs/dbraw/zinc/84/97/72/569849772.db2.gz WIFVTNOYEPQATM-RFAWQRTRSA-N 0 0 483.616 5.153 50 30 JKEARN C=CCOc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1OC ZINC000049611601 569849777 /nfs/dbraw/zinc/84/97/77/569849777.db2.gz WJDIFXKAMNOLBK-AWUWXFTQSA-N 0 0 490.003 5.681 50 30 JKEARN CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(OCC)cc1 ZINC000050704709 569850507 /nfs/dbraw/zinc/85/05/07/569850507.db2.gz HJRLAKIZBCTEDM-UHFFFAOYSA-N 0 0 454.618 7.713 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000105013715 569851160 /nfs/dbraw/zinc/85/11/60/569851160.db2.gz CVOJLPZAEMACGD-AHWVRZQESA-N 0 0 479.596 5.420 50 30 JKEARN CCCCc1ccc(/N=C2/c3ccccc3N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000105478900 569853073 /nfs/dbraw/zinc/85/30/73/569853073.db2.gz VRYRUFSCDCAEQB-GCUVURNUSA-N 0 0 465.641 6.409 50 30 JKEARN O=c1c(C=[NH+]CCc2c[nH]c3ccccc23)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000107042224 569856149 /nfs/dbraw/zinc/85/61/49/569856149.db2.gz QBNHFEZKLFFGOF-QRQIAZFYSA-N 0 0 463.566 5.585 50 30 JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O ZINC000118915890 569863132 /nfs/dbraw/zinc/86/31/32/569863132.db2.gz KRKZQUNPYMHJMV-VHRPACPUSA-N 0 0 463.061 8.595 50 30 JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Br)ccc1O ZINC000118918871 569863509 /nfs/dbraw/zinc/86/35/09/569863509.db2.gz NLXAIRBLZJOAOY-OICMJDJZSA-N 0 0 488.510 6.738 50 30 biogenic JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2/N=C/c1cc(Br)ccc1O ZINC000118918977 569863569 /nfs/dbraw/zinc/86/35/69/569863569.db2.gz HRXCHYCHNSDAKH-PWIXZNFVSA-N 0 0 458.484 7.375 50 30 biogenic JKEARN CCCCCCCCCC(=O)Nc1cc(Br)cc(NC(=O)CCCCCCCCC)c1 ZINC000135656414 569864393 /nfs/dbraw/zinc/86/43/93/569864393.db2.gz NAPMSJPXGQOWNG-UHFFFAOYSA-N 0 0 495.546 8.608 50 30 JKEARN O=C(Nc1nc2ccccc2n1Cc1ccccc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000135784271 569864457 /nfs/dbraw/zinc/86/44/57/569864457.db2.gz UMCMVWXLWKKKBL-IBGZPJMESA-N 0 0 497.317 5.218 50 30 JKEARN CCCCCCCCOc1cnc(-c2ccc(-c3ncc(OCCCCCCCC)cn3)cc2)nc1 ZINC000136517106 569864626 /nfs/dbraw/zinc/86/46/26/569864626.db2.gz LRTQVBWYTDOHKF-UHFFFAOYSA-N 0 0 490.692 8.079 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)C(=O)C(=CNCCC(c2ccccc2)c2ccccc2)S1 ZINC000136654275 569864789 /nfs/dbraw/zinc/86/47/89/569864789.db2.gz JFUKOHHOPUSGJK-LKUDQCMESA-N 0 0 484.621 5.842 50 30 JKEARN CSc1ccccc1/N=C1/c2ccccc2N(CN2CCC(Cc3ccccc3)CC2)C1=O ZINC000140485260 569867432 /nfs/dbraw/zinc/86/74/32/569867432.db2.gz RJMIDEHTWQLHQD-OHYPFYFLSA-N 0 0 455.627 5.788 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc21 ZINC000169616372 569868297 /nfs/dbraw/zinc/86/82/97/569868297.db2.gz WRELQMWYQVJEII-ZGIBFIJWSA-N 0 0 485.974 6.777 50 30 JKEARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 ZINC000169688918 569871370 /nfs/dbraw/zinc/87/13/70/569871370.db2.gz TWFMEZWEOBBCSZ-UBFVSLLYSA-N 0 0 483.593 5.167 50 30 JKEARN Cc1csc(C2=C(N)N(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CC2=O)n1 ZINC000170601027 569872812 /nfs/dbraw/zinc/87/28/12/569872812.db2.gz CEPNGHGFYWXADQ-RNCAPKPVSA-N 0 0 463.691 5.797 50 30 JKEARN Cc1ccc(CN2c3ccc(Br)cc3[C@@](O)(CC(=O)C=Cc3ccccc3)C2=O)cc1 ZINC000206226997 569874527 /nfs/dbraw/zinc/87/45/27/569874527.db2.gz HVNJHXIRJNSFTQ-YYFQYTQESA-N 0 0 476.370 5.165 50 30 JKEARN CC[C@@H](SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1ccccc1C#N ZINC000210970311 569876060 /nfs/dbraw/zinc/87/60/60/569876060.db2.gz DWSFCWYSMAUETD-YLXJWSIRSA-N 0 0 466.566 5.452 50 30 JKEARN COc1ccc(/C=C\C(=O)C(C(=O)Nc2cccc([N+](=O)[O-])c2)=C2SCCCCS2)cc1 ZINC000211007497 569876064 /nfs/dbraw/zinc/87/60/64/569876064.db2.gz FCPCEZMWBIACOU-XFXZXTDPSA-N 0 0 470.572 5.296 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)C(=O)C(=CNCCC(c2ccccc2)c2ccccc2)S1 ZINC000210992672 569876072 /nfs/dbraw/zinc/87/60/72/569876072.db2.gz JFUKOHHOPUSGJK-QQTULTPQSA-N 0 0 484.621 5.842 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc4ncccc43)n2)cc1 ZINC000215674088 569877351 /nfs/dbraw/zinc/87/73/51/569877351.db2.gz MOMLIEQEQIIZFX-UHFFFAOYSA-N 0 0 494.498 5.927 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3C[C@H](C)C[C@H](C)C3)n2)cc1 ZINC000215682154 569877374 /nfs/dbraw/zinc/87/73/74/569877374.db2.gz XPWSLEULLFVPAZ-BGYRXZFFSA-N 0 0 471.626 5.892 50 30 JKEARN CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c2C#N)cc1 ZINC000215707241 569877462 /nfs/dbraw/zinc/87/74/62/569877462.db2.gz NGBACRKXVKAGKN-UHFFFAOYSA-N 0 0 496.518 5.342 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3cccc(/N=C/c4cccnc4Cl)c3)sc2C1 ZINC000215721911 569877514 /nfs/dbraw/zinc/87/75/14/569877514.db2.gz OIGMJCCITQZEQV-JBCPZZPVSA-N 0 0 481.046 6.274 50 30 JKEARN Cc1ccc(-c2csc(NC(=O)CSc3ccccc3/N=C/c3cccnc3Cl)n2)cc1 ZINC000215722819 569877552 /nfs/dbraw/zinc/87/75/52/569877552.db2.gz KBHQUUCZBHLEIN-UVHMKAGCSA-N 0 0 479.030 6.648 50 30 JKEARN O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1ccccc1Br ZINC000215718478 569877556 /nfs/dbraw/zinc/87/75/56/569877556.db2.gz BVURLOPXUVFEDZ-WYMPLXKRSA-N 0 0 460.784 5.979 50 30 JKEARN Cc1ccc(NC(=O)[C@@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)cc1C ZINC000215724709 569877575 /nfs/dbraw/zinc/87/75/75/569877575.db2.gz SUZUZVLOEAFHLB-IAEWTUJKSA-N 0 0 486.040 7.575 50 30 JKEARN C[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000215724532 569877583 /nfs/dbraw/zinc/87/75/83/569877583.db2.gz MPWWHMPWSGXBFF-QCZVAWMESA-N 0 0 495.073 6.663 50 30 JKEARN O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1cccc(Cl)c1Cl ZINC000215723826 569877597 /nfs/dbraw/zinc/87/75/97/569877597.db2.gz XIFXHFVHPYNFPP-OPEKNORGSA-N 0 0 450.778 6.523 50 30 JKEARN CCCCCCCc1c2c(N)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)sc2nc(N)c1C#N ZINC000215736984 569877612 /nfs/dbraw/zinc/87/76/12/569877612.db2.gz OTYXZJZNPSSFAC-UHFFFAOYSA-N 0 0 491.539 5.996 50 30 JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccc(C)cc5c3=O)CC(=O)O4)C2=O)cc1 ZINC000217753529 569881421 /nfs/dbraw/zinc/88/14/21/569881421.db2.gz AIAIGNNBZFUUSD-HRGKPLJHSA-N 0 0 480.472 5.167 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC(C)C)c(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000217898778 569882045 /nfs/dbraw/zinc/88/20/45/569882045.db2.gz SJDOQYDUWCPHAV-CWOJIVPFSA-N 0 0 486.520 5.548 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c1OC ZINC000218023595 569882429 /nfs/dbraw/zinc/88/24/29/569882429.db2.gz ARCGTDAIUZLTIS-GEUHTFEZSA-N 0 0 482.488 5.189 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c1OC ZINC000218023506 569882479 /nfs/dbraw/zinc/88/24/79/569882479.db2.gz ARCGTDAIUZLTIS-PMIGXTIBSA-N 0 0 482.488 5.189 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OC(F)F)c3)CC(=O)O4)C2=O)c1OC ZINC000218046960 569882517 /nfs/dbraw/zinc/88/25/17/569882517.db2.gz XGMQDGFSZWNWIT-UZQMFHLOSA-N 0 0 494.446 5.362 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccc(OC)c1OC)C3=O ZINC000218075224 569882648 /nfs/dbraw/zinc/88/26/48/569882648.db2.gz UYLRCTUVWMUXLW-RWFYVVHNSA-N 0 0 498.531 5.716 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnc5ccccc53)CC(=O)O4)C2=O)c1OC ZINC000218118007 569882896 /nfs/dbraw/zinc/88/28/96/569882896.db2.gz ALDHFARNWNKXLB-DEYGKZMTSA-N 0 0 479.488 5.309 50 30 biogenic JKEARN CC(=[NH+][N-]c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000222220984 569883876 /nfs/dbraw/zinc/88/38/76/569883876.db2.gz MHZMNJZWAJXWCN-SOUSUCNVSA-N 0 0 469.501 6.166 50 30 JKEARN NC(=O)Cn1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000223212068 569903680 /nfs/dbraw/zinc/90/36/80/569903680.db2.gz PXEDOSFCZGZFDE-XNLNZBGWSA-N 0 0 476.577 5.202 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N\c1ccc(OC)cc1 ZINC000225385723 569994393 /nfs/dbraw/zinc/99/43/93/569994393.db2.gz KNSGPXLPWGXOSZ-DUPRQXJUSA-N 0 0 483.593 6.160 50 30 JKEARN CC1=CC(C)(C)N(C)c2ccc([C@H]3C4C(=O)CC(C)(C)CC4=Nc4nc5ccccc5n43)cc21 ZINC000226073803 570035974 /nfs/dbraw/zinc/03/59/74/570035974.db2.gz NQRAGPZQJHPSHM-SANMLTNESA-N 0 0 452.602 6.326 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@@H]2[C@@H]1CC=CCC1 ZINC000226619965 570038044 /nfs/dbraw/zinc/03/80/44/570038044.db2.gz FYQIGRMDPRLFOI-PIIWDFAUSA-N 0 0 461.650 5.736 50 30 JKEARN COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1 ZINC000226622748 570038092 /nfs/dbraw/zinc/03/80/92/570038092.db2.gz IVLKWMOZVCUMGY-GTYOFVGBSA-N 0 0 476.576 6.862 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@@H]2[C@@H]1CC=CCC1 ZINC000226620083 570038136 /nfs/dbraw/zinc/03/81/36/570038136.db2.gz BCRFWEFLTAXQDV-WHLCRQNOSA-N 0 0 490.047 6.579 50 30 JKEARN Cc1ccc(N2CCN(CN3c4ccccc4/C(=N/c4ccccc4C(F)(F)F)C3=O)CC2)cc1 ZINC000226757786 570038355 /nfs/dbraw/zinc/03/83/55/570038355.db2.gz YPBXXHBZMVJHLW-GDWJVWIDSA-N 0 0 478.518 5.261 50 30 JKEARN N#CC(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)[C@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O ZINC000226918068 570039219 /nfs/dbraw/zinc/03/92/19/570039219.db2.gz HOLORYGJWUYJIY-SGNDLWITSA-N 0 0 493.544 5.674 50 30 JKEARN N#CC(C#N)[C@@H](c1ccc(Cl)cc1)C1C(=O)[C@@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O ZINC000226918058 570039238 /nfs/dbraw/zinc/03/92/38/570039238.db2.gz JHLGZEJHQPOMRM-SMIHKQSGSA-N 0 0 482.992 6.419 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3ccco3)N4)sc2C1 ZINC000227121358 570039841 /nfs/dbraw/zinc/03/98/41/570039841.db2.gz UQWMDFLVVXNLSS-VZSAFFHGSA-N 0 0 475.496 5.447 50 30 JKEARN CCCCCCCCCOC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]21 ZINC000229784864 570041328 /nfs/dbraw/zinc/04/13/28/570041328.db2.gz HHHLULUHBGEEKM-XTAUHMBVSA-N 0 0 466.659 5.999 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000229940023 570042538 /nfs/dbraw/zinc/04/25/38/570042538.db2.gz FYBONLHPNXWSLB-MPCDZSKCSA-N 0 0 495.666 5.554 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2Cl)[C@@H](c2ccccc2F)N2c3ccc4ccccc4c3C=C[C@H]21 ZINC000230062486 570044282 /nfs/dbraw/zinc/04/42/82/570044282.db2.gz UFCNASDSNYHUMV-ZGIBFIJWSA-N 0 0 475.954 7.406 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2Cl)[C@H](c2ccccc2F)N2c3ccc4ccccc4c3C=C[C@H]21 ZINC000230062492 570044287 /nfs/dbraw/zinc/04/42/87/570044287.db2.gz UFCNASDSNYHUMV-NHKHRBQYSA-N 0 0 475.954 7.406 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Oc2ccccc2)c1 ZINC000239174133 570049227 /nfs/dbraw/zinc/04/92/27/570049227.db2.gz PITWDGFWPAQRPW-DQXHVOOISA-N 0 0 489.568 5.044 50 30 JKEARN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1cccc(OCc2ccccc2)c1 ZINC000244858495 570054271 /nfs/dbraw/zinc/05/42/71/570054271.db2.gz VMEQAFBUZVPSGB-UHFFFAOYSA-N 0 0 455.370 6.002 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc1OCc1ccccc1 ZINC000244900054 570054282 /nfs/dbraw/zinc/05/42/82/570054282.db2.gz ZVFOCQHJJLUZRF-UHFFFAOYSA-N 0 0 450.951 5.357 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000245242126 570058801 /nfs/dbraw/zinc/05/88/01/570058801.db2.gz ZWFHMIFWTRVEQY-OZXSUGGESA-N 0 0 457.486 5.411 50 30 JKEARN COc1ccc(C2=C(C=Nc3ccc(C)c(C)c3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000245267474 570061161 /nfs/dbraw/zinc/06/11/61/570061161.db2.gz LXUBPGJCSPDKTR-YTTGMZPUSA-N 0 0 489.615 7.967 50 30 JKEARN CC[C@@H]1C/C(=C\c2ccccc2Br)C(=O)/C(=C\c2ccccc2Br)C1 ZINC000245309379 570063093 /nfs/dbraw/zinc/06/30/93/570063093.db2.gz CJTVYBATCSITNR-YGZAECRISA-N 0 0 460.209 7.068 50 30 JKEARN COc1cccc(/C=C2\C[C@H](C(C)(C)C)C/C(=C/c3cccc(OC)c3OC)C2=O)c1OC ZINC000245311106 570063343 /nfs/dbraw/zinc/06/33/43/570063343.db2.gz MKOJBGLNKRHWOA-IHDHVBRQSA-N 0 0 450.575 6.213 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(Cl)c1 ZINC000245313047 570063860 /nfs/dbraw/zinc/06/38/60/570063860.db2.gz ZFVQNKGLXSUZHH-VSUDMRMVSA-N 0 0 486.008 5.219 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(N2CCCC[C@H]2C)c(S(=O)(=O)N[C@H](C)CC)c1 ZINC000245328822 570065833 /nfs/dbraw/zinc/06/58/33/570065833.db2.gz PXOUBCVBMMJMIP-WOJBJXKFSA-N 0 0 451.677 5.441 50 30 JKEARN C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](C)CC ZINC000245328859 570066051 /nfs/dbraw/zinc/06/60/51/570066051.db2.gz QFMIYLVAGWCURM-JLRUASKGSA-N 0 0 488.669 5.067 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2F)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@H]21 ZINC000247744577 570069166 /nfs/dbraw/zinc/06/91/66/570069166.db2.gz OYZJEHJTCBQMOT-ZKRBBLADSA-N 0 0 477.583 6.138 50 30 JKEARN CC[C@H]1C/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)C1 ZINC000251747040 570079495 /nfs/dbraw/zinc/07/94/95/570079495.db2.gz UHNCLLVTARLUGU-OKTKLDTKSA-N 0 0 482.573 5.594 50 30 JKEARN CS(=O)(=O)Oc1ccc(C(=NNC(=S)Nc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 ZINC000252426874 570080143 /nfs/dbraw/zinc/08/01/43/570080143.db2.gz PWKVRWNUBRXVJQ-UHFFFAOYSA-N 0 0 494.425 5.071 50 30 JKEARN CCOC(=O)c1ccc(N=C(SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)cc1 ZINC000252428681 570080317 /nfs/dbraw/zinc/08/03/17/570080317.db2.gz VAPDVYKKHOFDLG-UHFFFAOYSA-N 0 0 454.636 5.659 50 30 JKEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)ccc1OCc1ccccc1 ZINC000252429375 570080408 /nfs/dbraw/zinc/08/04/08/570080408.db2.gz ILDZABSSMZQOLJ-UHFFFAOYSA-N 0 0 450.951 5.357 50 30 JKEARN CCCCCCCCOc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000252438282 570080525 /nfs/dbraw/zinc/08/05/25/570080525.db2.gz RJRXSXFOLLBIFZ-UHFFFAOYSA-N 0 0 478.658 6.465 50 30 JKEARN COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C(C(C)C)[C@@H](C[C@@H]21)[C@H]1C(=O)C=C(Cl)C(=O)[C@H]13 ZINC000252441341 570080608 /nfs/dbraw/zinc/08/06/08/570080608.db2.gz RBMXOEUCEBPGAY-QRYSFMSTSA-N 0 0 459.026 5.491 50 30 JKEARN COc1ccc(C=Nc2ccc(Cc3ccc(N=Cc4ccc(OC)c(O)c4)cc3)cc2)cc1O ZINC000252462007 570081266 /nfs/dbraw/zinc/08/12/66/570081266.db2.gz PCOHOOSGULIKCX-UHFFFAOYSA-N 0 0 466.537 6.207 50 30 JKEARN CC[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@H]2C1 ZINC000252515391 570082804 /nfs/dbraw/zinc/08/28/04/570082804.db2.gz JLMPXCWQQNZUJX-VQUMKYFSSA-N 0 0 454.570 6.292 50 30 JKEARN CC[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@@H]2C1 ZINC000252515392 570082851 /nfs/dbraw/zinc/08/28/51/570082851.db2.gz JLMPXCWQQNZUJX-XWCSUFSUSA-N 0 0 454.570 6.292 50 30 JKEARN COc1ccc2c(c1)CC[C@H]1[C@H]3C/C(=C\c4cc(-c5ccccc5)n(C)n4)C(=O)[C@@]3(C)CC[C@H]21 ZINC000252585387 570083592 /nfs/dbraw/zinc/08/35/92/570083592.db2.gz IFMNPHXKQINIIN-NHTQKCBISA-N 0 0 452.598 6.214 50 30 JKEARN O=[N+]([O-])c1ccc(NN=Cc2ccc(-c3ccc(Br)c(C(F)(F)F)c3)o2)cc1 ZINC000252588534 570083775 /nfs/dbraw/zinc/08/37/75/570083775.db2.gz ACLXBFXBFWIRLX-UHFFFAOYSA-N 0 0 454.202 6.082 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3c(OC)ccc4ccccc43)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252588815 570083789 /nfs/dbraw/zinc/08/37/89/570083789.db2.gz AEBQXLBMJMGOFI-QETSVTLESA-N 0 0 492.644 7.782 50 30 JKEARN Cc1ccc2oc(-c3ccc(N=Cc4cccc(I)c4)cc3O)nc2c1 ZINC000252588345 570083792 /nfs/dbraw/zinc/08/37/92/570083792.db2.gz AAUSJSQVCGLIOG-UHFFFAOYSA-N 0 0 454.267 5.864 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1c1ccccc1CC ZINC000252588874 570083808 /nfs/dbraw/zinc/08/38/08/570083808.db2.gz AFLPTHITIXJSGC-FZFZTRJPSA-N 0 0 470.594 6.407 50 30 JKEARN COc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000252589820 570083862 /nfs/dbraw/zinc/08/38/62/570083862.db2.gz ANMOITLKZDTETG-FTYRGNONSA-N 0 0 484.555 5.649 50 30 JKEARN CCCCOc1ccccc1/C=C1\SC(=Nc2cccc(C)c2)N(c2cccc(C)c2)C1=O ZINC000252590181 570083875 /nfs/dbraw/zinc/08/38/75/570083875.db2.gz AQJQBDIWFWMYQD-NMSBTPMHSA-N 0 0 456.611 7.291 50 30 JKEARN CCOc1ccccc1/C=C1/SC(=Nc2ccc(OC)cc2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000252589827 570083917 /nfs/dbraw/zinc/08/39/17/570083917.db2.gz ANRDFHZMGCEXKX-CJISWGANSA-N 0 0 497.620 6.422 50 30 JKEARN COc1cc(Cl)cc(C=Nc2ccc3oc(-c4ccc(C)c(Br)c4)nc3c2)c1O ZINC000252590328 570084055 /nfs/dbraw/zinc/08/40/55/570084055.db2.gz ARNKAIMCSMKGMR-UHFFFAOYSA-N 0 0 471.738 6.684 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000252592740 570084134 /nfs/dbraw/zinc/08/41/34/570084134.db2.gz BGAWKHDFQDSZJV-APPGCKKWSA-N 0 0 461.499 5.421 50 30 JKEARN COc1cc(Cl)cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1O ZINC000252593659 570084225 /nfs/dbraw/zinc/08/42/25/570084225.db2.gz BLDQNTMNZJKZSC-RLWKDQHPSA-N 0 0 493.028 7.096 50 30 JKEARN FC(F)(F)c1nc(N=NCc2ccc(Br)cc2)sc1-c1ccc(Cl)cc1 ZINC000252593443 570084242 /nfs/dbraw/zinc/08/42/42/570084242.db2.gz BJVXARBGYSQFCM-UHFFFAOYSA-N 0 0 460.706 6.691 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1OC ZINC000252594010 570084278 /nfs/dbraw/zinc/08/42/78/570084278.db2.gz BOMUYDSLIPNAML-NSVAZKTRSA-N 0 0 461.521 5.114 50 30 JKEARN Cc1cc(/C=C2/SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1cccc(F)c1 ZINC000252594312 570084279 /nfs/dbraw/zinc/08/42/79/570084279.db2.gz BQRMZFSCDPKMAX-SUVBHSIHSA-N 0 0 471.557 6.630 50 30 JKEARN CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2CC)SC1=Nc1ccc(Br)cc1 ZINC000252594308 570084289 /nfs/dbraw/zinc/08/42/89/570084289.db2.gz BQPQDJLFUYJMHR-NYAPYVNCSA-N 0 0 490.448 5.842 50 30 JKEARN CC(=O)Nc1ccc(N=CC2=C(c3cccs3)Oc3ccccc3[C@H]2c2ccc(C)cc2)cc1 ZINC000252594885 570084420 /nfs/dbraw/zinc/08/44/20/570084420.db2.gz BWVFFDWWPQUMQT-MUUNZHRXSA-N 0 0 464.590 7.353 50 30 JKEARN CCOc1ccc(C2=C(C=Nc3ccccc3OC)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000252596019 570084502 /nfs/dbraw/zinc/08/45/02/570084502.db2.gz CFOPAGBUGQATDM-PMERELPUSA-N 0 0 461.561 7.432 50 30 JKEARN Cc1cc(C)cc(N=C2S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2cc(C)cc(C)c2)c1 ZINC000252596047 570084510 /nfs/dbraw/zinc/08/45/10/570084510.db2.gz CGDQTWBMWGPQDT-LADBVJPCSA-N 0 0 464.993 7.521 50 30 JKEARN CCc1ccc(N=C2S/C(=C3/c4cc(CC)ccc4NC3=O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252596318 570084516 /nfs/dbraw/zinc/08/45/16/570084516.db2.gz CIHWFMXKBRCBDE-USMCDATPSA-N 0 0 481.621 6.505 50 30 JKEARN Oc1ccccc1C=Nc1ccc2[nH]c(C=Cc3cccc(N=Cc4ccccc4O)c3)nc2c1 ZINC000252596352 570084533 /nfs/dbraw/zinc/08/45/33/570084533.db2.gz CIOVEHAHZMDTCI-QNCRIXAQSA-N 0 0 458.521 6.646 50 30 JKEARN CCOC(=O)c1c(N=Cc2cc(C)ccc2O)sc(C)c1-c1ccc2cc(OC)ccc2c1 ZINC000252595860 570084549 /nfs/dbraw/zinc/08/45/49/570084549.db2.gz CELAYRXTCFVOOU-UHFFFAOYSA-N 0 0 459.567 6.827 50 30 JKEARN COc1cc(C=Nc2c(-c3ccco3)nc3ccccn32)ccc1OCc1ccc(Cl)cc1Cl ZINC000252597012 570084632 /nfs/dbraw/zinc/08/46/32/570084632.db2.gz CNPXBOQVVVMBOI-UHFFFAOYSA-N 0 0 492.362 7.239 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)N2C)cc1 ZINC000252597553 570084649 /nfs/dbraw/zinc/08/46/49/570084649.db2.gz CSOQHJDFKDKUQQ-CLHPWSKPSA-N 0 0 488.613 5.181 50 30 JKEARN Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000252596560 570084665 /nfs/dbraw/zinc/08/46/65/570084665.db2.gz CKMRVKNPWCFQLU-NWEZUEQQSA-N 0 0 468.582 6.195 50 30 JKEARN Cn1c2cc(Br)ccc2nc1N=Cc1c(O)ccc2cc(Br)ccc21 ZINC000252598069 570084762 /nfs/dbraw/zinc/08/47/62/570084762.db2.gz CXUHQZHZXRZGGO-UHFFFAOYSA-N 0 0 459.141 5.708 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)SC1=Nc1cc(Cl)ccc1OC ZINC000252598779 570084764 /nfs/dbraw/zinc/08/47/64/570084764.db2.gz DDWICKWNPPHDGW-SFHVURJKSA-N 0 0 466.390 5.291 50 30 JKEARN CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)SC1=Nc1ccc(OC)cc1 ZINC000252597908 570084817 /nfs/dbraw/zinc/08/48/17/570084817.db2.gz CWAFQQVPTKJLRI-GNZGNADUSA-N 0 0 475.570 5.455 50 30 JKEARN CCCN1C(=O)/C(=C\c2cc(Br)ccc2OC)SC1=Nc1ccc(OC)cc1 ZINC000252600548 570085079 /nfs/dbraw/zinc/08/50/79/570085079.db2.gz DSHMGSOCILERFV-RPDORSEYSA-N 0 0 461.381 5.480 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc(OC)c1OC ZINC000252603204 570085205 /nfs/dbraw/zinc/08/52/05/570085205.db2.gz FOQSUTJVWBATRK-ZCDVQNCZSA-N 0 0 474.582 6.138 50 30 JKEARN Cc1cc(N=C2c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)ccc1Br ZINC000252604318 570085357 /nfs/dbraw/zinc/08/53/57/570085357.db2.gz FYPUUDCUBHIFGJ-UHFFFAOYSA-N 0 0 489.417 5.005 50 30 JKEARN O=C1/C(=C\c2cccn2-c2ccc(Cl)cc2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000252604350 570085363 /nfs/dbraw/zinc/08/53/63/570085363.db2.gz FZAFCPGGXZTSPN-FABJILDNSA-N 0 0 459.958 6.528 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)C(=O)N2C)cc1 ZINC000252604159 570085380 /nfs/dbraw/zinc/08/53/80/570085380.db2.gz FXMRCKWYBPYCSW-CQOMQMHKSA-N 0 0 473.598 5.731 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(C)cc3C)SC2=Nc2ccccc2)cc1 ZINC000252603767 570085382 /nfs/dbraw/zinc/08/53/82/570085382.db2.gz FTQQCWVXQBJWIG-RUZDIDTESA-N 0 0 487.625 5.515 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3ccc(C(C)C)cc3)nc(NCc3ccco3)n2)cc1 ZINC000252606605 570085655 /nfs/dbraw/zinc/08/56/55/570085655.db2.gz GTRMIXVRRNEDFB-UHFFFAOYSA-N 0 0 457.538 5.398 50 30 JKEARN c1ccc2c(c1)cc1ccccc1c2CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252606649 570085669 /nfs/dbraw/zinc/08/56/69/570085669.db2.gz GTZLOMCYZKNREF-UHFFFAOYSA-N 0 0 465.605 5.605 50 30 JKEARN CCN1c2ccccc2S/C1=C\C=C1\SC(=Nc2ccc3sc(C)nc3c2)N(C)C1=O ZINC000252607368 570085673 /nfs/dbraw/zinc/08/56/73/570085673.db2.gz HBNHRXFFZATSEH-WBCVMECPSA-N 0 0 464.641 6.155 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1O ZINC000252606644 570085675 /nfs/dbraw/zinc/08/56/75/570085675.db2.gz GTYUYRGLSYTSDA-BTWTVLLVSA-N 0 0 467.772 5.441 50 30 JKEARN C=CCc1cc(/C=C2/SC(=Nc3ccccc3)N(CCOC)C2=O)cc(OCC)c1OC ZINC000252607560 570085784 /nfs/dbraw/zinc/08/57/84/570085784.db2.gz HCJPVYJWAKRURS-FLDUPFSJSA-N 0 0 452.576 5.073 50 30 JKEARN O=[N+]([O-])c1ccc(-n2cccc2CN=Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 ZINC000252608345 570085812 /nfs/dbraw/zinc/08/58/12/570085812.db2.gz HJNVAUIYAWCFLT-UHFFFAOYSA-N 0 0 461.485 5.351 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C(=O)N2C)cc1 ZINC000252609056 570085833 /nfs/dbraw/zinc/08/58/33/570085833.db2.gz HQEFJBCGMVDBJI-UYJNXHFOSA-N 0 0 458.583 6.070 50 30 JKEARN Cc1ccc2nc(-c3ccc(N=Cc4ccc(-c5ccc(Br)cc5)o4)cc3O)oc2c1 ZINC000252609006 570085838 /nfs/dbraw/zinc/08/58/38/570085838.db2.gz HOZWJIDXTMQJOR-UHFFFAOYSA-N 0 0 473.326 7.282 50 30 JKEARN CN(C)c1ccc(C=Nc2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc1 ZINC000252608808 570085874 /nfs/dbraw/zinc/08/58/74/570085874.db2.gz HNIDRQLQNUXGDL-LOYHVIPDSA-N 0 0 471.648 7.381 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C)cc2C)SC1=Nc1ccc(OC(F)(F)Cl)cc1 ZINC000252608991 570085883 /nfs/dbraw/zinc/08/58/83/570085883.db2.gz HOUSPCKRYABFGE-SFHVURJKSA-N 0 0 481.952 5.452 50 30 JKEARN COc1ccc(N=C2SC(=Nc3ccccc3)C(=Nc3ccccc3)N2c2ccc(OC)cc2)cc1 ZINC000252609311 570085886 /nfs/dbraw/zinc/08/58/86/570085886.db2.gz HRIGUTWEJJCOER-UHFFFAOYSA-N 0 0 492.604 7.405 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(C)cc2C)SC1=Nc1ccc(OC(F)(F)Cl)cc1 ZINC000252608990 570085899 /nfs/dbraw/zinc/08/58/99/570085899.db2.gz HOUSPCKRYABFGE-GOSISDBHSA-N 0 0 481.952 5.452 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3ccc(OCc4ccccc4)c(OC)c3)C(=O)N2C)cc1 ZINC000252609055 570085945 /nfs/dbraw/zinc/08/59/45/570085945.db2.gz HQEFJBCGMVDBJI-NARSBJQYSA-N 0 0 458.583 6.070 50 30 JKEARN Cc1ccc(-c2nc3cc(N=Cc4ccc(OC(=O)c5ccccc5Cl)cc4)ccc3o2)cc1 ZINC000252609057 570085946 /nfs/dbraw/zinc/08/59/46/570085946.db2.gz HQEFLPNOXUYVCT-UHFFFAOYSA-N 0 0 466.924 7.426 50 30 JKEARN COc1cc(Br)cc(C=Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1O ZINC000252612901 570086219 /nfs/dbraw/zinc/08/62/19/570086219.db2.gz IWVZPBHTBPZUTL-UHFFFAOYSA-N 0 0 453.292 5.731 50 30 JKEARN C[C@@H]1CC(=Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc(N2CCOCC2)cc1 ZINC000252613177 570086233 /nfs/dbraw/zinc/08/62/33/570086233.db2.gz IZCVYHUJFFUCOF-GOSISDBHSA-N 0 0 461.512 5.361 50 30 JKEARN COc1cc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1O ZINC000252613388 570086251 /nfs/dbraw/zinc/08/62/51/570086251.db2.gz JAOCGTRYFSZTTJ-UHFFFAOYSA-N 0 0 473.326 6.713 50 30 JKEARN Cc1c(N=Cc2ccccc2OCc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C ZINC000252613257 570086317 /nfs/dbraw/zinc/08/63/17/570086317.db2.gz JAEDECINDWGZAD-UHFFFAOYSA-N 0 0 476.374 5.577 50 30 JKEARN CC(C)c1cccc(C(C)C)c1N=Cc1cccc(C=Nc2c(C(C)C)cccc2C(C)C)c1 ZINC000252613260 570086328 /nfs/dbraw/zinc/08/63/28/570086328.db2.gz JAGVMMVOBMEWAW-UHFFFAOYSA-N 0 0 452.686 9.681 50 30 JKEARN CCc1ccc2c(c1)/C(=C1/SC(=Nc3ccccc3C)N(c3ccccc3C)C1=O)C(=O)N2 ZINC000252613417 570086348 /nfs/dbraw/zinc/08/63/48/570086348.db2.gz JAYVGNZVBGZMJS-WDPJASKWSA-N 0 0 453.567 5.997 50 30 JKEARN O=c1c2ccccc2nc(Sc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)o2)n1-c1ccccc1 ZINC000252614404 570086391 /nfs/dbraw/zinc/08/63/91/570086391.db2.gz JITZWFUCMVQDRL-UHFFFAOYSA-N 0 0 483.509 5.484 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252614421 570086450 /nfs/dbraw/zinc/08/64/50/570086450.db2.gz JJAFMDRGIXDCEZ-IBGZPJMESA-N 0 0 478.401 5.457 50 30 JKEARN CCN(CC)c1ccc(/C=C2\SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1 ZINC000252616181 570086513 /nfs/dbraw/zinc/08/65/13/570086513.db2.gz JYLQWJXIEIXJHU-SUJAKXCHSA-N 0 0 463.553 6.620 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)ccc1OC ZINC000252617024 570086618 /nfs/dbraw/zinc/08/66/18/570086618.db2.gz KKPTUFAPDWXPJD-YDUKIQQBSA-N 0 0 486.637 7.136 50 30 JKEARN C=CCN1c2ccccc2/C(=C2/SC(=Nc3c(C)cccc3C)N(c3c(C)cccc3C)C2=O)C1=O ZINC000252617054 570086691 /nfs/dbraw/zinc/08/66/91/570086691.db2.gz KLDMLKPZITUHGU-DOUZACMVSA-N 0 0 493.632 6.632 50 30 JKEARN CC(C)Oc1ccc2ccccc2c1/C=C1/SC(=Nc2ccccc2)N(C2CCCCC2)C1=O ZINC000252617509 570086713 /nfs/dbraw/zinc/08/67/13/570086713.db2.gz KUPBZIVOQXAHBX-ZHKVIDFESA-N 0 0 470.638 7.564 50 30 JKEARN COc1cc(Br)cc(C=Nc2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)c1O ZINC000252617341 570086742 /nfs/dbraw/zinc/08/67/42/570086742.db2.gz KQVGIVGLGSGLKB-UHFFFAOYSA-N 0 0 451.320 6.339 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3cc(Cl)ccc3O)nc(Nc3ccccc3)n2)cc1 ZINC000252617276 570086751 /nfs/dbraw/zinc/08/67/51/570086751.db2.gz KPOUHQFJDIFEDM-UHFFFAOYSA-N 0 0 461.913 5.172 50 30 JKEARN O=C(c1ccccc1)N1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1 ZINC000252617507 570086781 /nfs/dbraw/zinc/08/67/81/570086781.db2.gz KULGMKBBLOXVAO-UHFFFAOYSA-N 0 0 460.562 6.394 50 30 JKEARN CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2CC)SC1=Nc1cccc2ccccc21 ZINC000252617366 570086799 /nfs/dbraw/zinc/08/67/99/570086799.db2.gz KRFCAJKZTVZUTL-CJKMRZRNSA-N 0 0 461.612 6.233 50 30 JKEARN CCCCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccc([N+](=O)[O-])cc1 ZINC000252617617 570086808 /nfs/dbraw/zinc/08/68/08/570086808.db2.gz KXBMEWOOCCLSRV-FQEVSTJZSA-N 0 0 499.549 5.044 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2CC)cc1 ZINC000252617760 570086886 /nfs/dbraw/zinc/08/68/86/570086886.db2.gz KZQYMBDCPRNHHK-UNHHPBJVSA-N 0 0 490.585 6.025 50 30 JKEARN Cc1nn(-c2ccccn2)c2c1C(=Nc1ccccc1Cl)C(C=Nc1ccccc1Cl)CC2 ZINC000252617904 570086902 /nfs/dbraw/zinc/08/69/02/570086902.db2.gz LAZQRUHEHKIIQV-QUQFXNLPSA-N 0 0 474.395 6.946 50 30 JKEARN COc1cc(Br)cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)c1O ZINC000252617963 570086938 /nfs/dbraw/zinc/08/69/38/570086938.db2.gz LCNXPCMXHUBRTF-UFDKDONYSA-N 0 0 481.371 5.972 50 30 JKEARN CCCN1C(=O)/C(=C\c2ccc(N(CC)CC)cc2OCC)SC1=Nc1ccc(OCC)cc1 ZINC000252620118 570086986 /nfs/dbraw/zinc/08/69/86/570086986.db2.gz LXPYXBCBBITIJI-OFGWUVNBSA-N 0 0 481.662 6.344 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NC=CCc3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000252619343 570087064 /nfs/dbraw/zinc/08/70/64/570087064.db2.gz LNZYVNLHPCGNQF-RIDNOSHJSA-N 0 0 489.381 5.291 50 30 JKEARN Cc1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1Cl ZINC000252619092 570087065 /nfs/dbraw/zinc/08/70/65/570087065.db2.gz LMFZVJLYSXTXKE-UHFFFAOYSA-N 0 0 480.016 5.520 50 30 JKEARN O=S(=O)(/N=C(/SC(=Nc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000252621191 570087286 /nfs/dbraw/zinc/08/72/86/570087286.db2.gz MUWHQJCPHSHYNA-VGVOKAPHSA-N 0 0 456.592 6.334 50 30 JKEARN Cc1ccc2oc(-c3ccc(N=C/C=C/c4ccc(Br)c([N+](=O)[O-])c4)cc3)nc2c1 ZINC000252621125 570087316 /nfs/dbraw/zinc/08/73/16/570087316.db2.gz MTKCIDPKZXGEFB-VVZHITDXSA-N 0 0 462.303 6.890 50 30 JKEARN CCN(CC)c1ccc(/C=C2/SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc1 ZINC000252621856 570087371 /nfs/dbraw/zinc/08/73/71/570087371.db2.gz NIAAUHKRJBSLPB-OFRCSKJWSA-N 0 0 455.627 6.958 50 30 JKEARN CCOc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1C(C)C ZINC000252621678 570087389 /nfs/dbraw/zinc/08/73/89/570087389.db2.gz NEMBKGSOEYYUOK-IXQMQDOZSA-N 0 0 460.599 6.914 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1c(C)cccc1C ZINC000252621714 570087460 /nfs/dbraw/zinc/08/74/60/570087460.db2.gz NFGUWYRHRFXKQU-RJVZLGRWSA-N 0 0 457.555 6.637 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4cc(C)ccc4C)N(CC)C3=O)o2)cc1 ZINC000252622094 570087503 /nfs/dbraw/zinc/08/75/03/570087503.db2.gz NOPCOHDELUMULK-CLHPWSKPSA-N 0 0 474.582 6.364 50 30 JKEARN CN1C(=O)/C(=C/c2cn(CCOc3ccccc3F)c3ccccc23)SC1=Nc1ccccc1 ZINC000252622526 570087527 /nfs/dbraw/zinc/08/75/27/570087527.db2.gz NXLMTGLUNYLOQZ-YMTQWUKOSA-N 0 0 471.557 6.093 50 30 JKEARN O=c1c2oc3nc(-c4ccccc4)cc(-c4cccs4)c3c2ncn1N=Cc1cccs1 ZINC000252622634 570087531 /nfs/dbraw/zinc/08/75/31/570087531.db2.gz NZKKUPCGPWPYOG-UHFFFAOYSA-N 0 0 454.536 5.877 50 30 JKEARN COCCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)SC1=Nc1ccccc1 ZINC000252623256 570087692 /nfs/dbraw/zinc/08/76/92/570087692.db2.gz ONIWCZVAENPHBN-SBEYKLCGSA-N 0 0 474.582 5.525 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccccc4F)c3C)C(=O)N2C)cc1 ZINC000252623192 570087699 /nfs/dbraw/zinc/08/76/99/570087699.db2.gz OLZUSEGQBHQMLL-OYCLJWPKSA-N 0 0 477.561 5.644 50 30 JKEARN Cc1cc(C)cc(N=C2S/C(=C/c3cc4c(cc3Cl)OCO4)C(=O)N2c2cc(C)cc(C)c2)c1 ZINC000252623311 570087785 /nfs/dbraw/zinc/08/77/85/570087785.db2.gz OOJBKVSXZCQMSW-FJSKGQAGSA-N 0 0 491.012 7.111 50 30 JKEARN CCCCCCCCCCOc1ccc(C=Nc2nc3ccccc3n2Cc2ccccc2)cc1 ZINC000252623294 570087809 /nfs/dbraw/zinc/08/78/09/570087809.db2.gz OODBFWLNODZYBV-UHFFFAOYSA-N 0 0 467.657 8.355 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)cc(Cl)c1O ZINC000252623401 570087810 /nfs/dbraw/zinc/08/78/10/570087810.db2.gz OQJJVIOVWVAPAB-VKBWTJMNSA-N 0 0 493.028 7.096 50 30 JKEARN Cc1cc(C)cc(N=C2S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2c2cc(C)cc(C)c2)c1 ZINC000252623312 570087816 /nfs/dbraw/zinc/08/78/16/570087816.db2.gz OOJBKVSXZCQMSW-JIZUAKBVSA-N 0 0 491.012 7.111 50 30 JKEARN Cc1ccc(C)c(N=C2S/C(=C/c3c(F)cccc3Cl)C(=O)N2c2cc(C)ccc2C)c1 ZINC000252624187 570087889 /nfs/dbraw/zinc/08/78/89/570087889.db2.gz PIOIMMMJSICTCP-ORNHTSQXSA-N 0 0 464.993 7.521 50 30 JKEARN CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)SC1=Nc1cccc2ccccc21 ZINC000252624236 570087926 /nfs/dbraw/zinc/08/79/26/570087926.db2.gz PJUGHYODYBOHAU-IBGZPJMESA-N 0 0 458.370 5.737 50 30 JKEARN CSC1=NC(=Nc2ccc(C)c(Br)c2)C2(CCCCC2)N1c1cccc(C)c1 ZINC000252623990 570087935 /nfs/dbraw/zinc/08/79/35/570087935.db2.gz PDSQIGXRUKHCBA-UHFFFAOYSA-N 0 0 456.453 7.038 50 30 JKEARN Cc1cc(-c2ccc(N=Cc3c[nH]c4ccccc34)c(C)c2)ccc1N=Cc1c[nH]c2ccccc12 ZINC000252624134 570087943 /nfs/dbraw/zinc/08/79/43/570087943.db2.gz PHFIDTQUIVZSFU-UHFFFAOYSA-N 0 0 466.588 8.434 50 30 JKEARN O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(C=Nc3cccc(O)c3)c3ccccc3C2c2ccccc21 ZINC000252623799 570087957 /nfs/dbraw/zinc/08/79/57/570087957.db2.gz OZMCLVGDXHGLSR-BDELYBFDSA-N 0 0 470.528 5.346 50 30 JKEARN Cc1c(Cl)cc([C@H](C)ON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1Cl ZINC000252624337 570088023 /nfs/dbraw/zinc/08/80/23/570088023.db2.gz PLVUHXUKAPBOHS-ZDUSSCGKSA-N 0 0 457.188 6.987 50 30 JKEARN Clc1ccc(C=Nc2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)cc1 ZINC000252624370 570088028 /nfs/dbraw/zinc/08/80/28/570088028.db2.gz PMRKESKLHUVNCM-UHFFFAOYSA-N 0 0 493.131 7.157 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)cc(OC)c1OC ZINC000252624621 570088035 /nfs/dbraw/zinc/08/80/35/570088035.db2.gz PRUFJEHFUVIADX-SBECIKHMSA-N 0 0 452.576 5.649 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)SC1=Nc1ccccc1 ZINC000252624666 570088040 /nfs/dbraw/zinc/08/80/40/570088040.db2.gz PSPFZFMAOVCXJP-GLKJRODOSA-N 0 0 487.581 5.337 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)cc(OC)c1OC ZINC000252624620 570088041 /nfs/dbraw/zinc/08/80/41/570088041.db2.gz PRUFJEHFUVIADX-JUQJSGDGSA-N 0 0 452.576 5.649 50 30 JKEARN O=C(CSc1nc2ccc(N=Cc3ccc(Cl)cc3)cc2s1)NCc1ccccc1 ZINC000252624400 570088042 /nfs/dbraw/zinc/08/80/42/570088042.db2.gz PNIICBYGOSZEJY-UHFFFAOYSA-N 0 0 452.004 6.109 50 30 JKEARN COc1ccc(N=C2c3c(C)nn(-c4ccccn4)c3CCC2=CNc2ccc(OC)cc2)cc1 ZINC000252624507 570088043 /nfs/dbraw/zinc/08/80/43/570088043.db2.gz PPEZXGPJMKIDJW-MNSZHZSRSA-N 0 0 465.557 5.656 50 30 JKEARN CCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc1OCC ZINC000252625025 570088155 /nfs/dbraw/zinc/08/81/55/570088155.db2.gz QBFOMYNFXVJJOO-IBERAMNCSA-N 0 0 495.826 6.134 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3ccc(Br)o3)SC2=Nc2ccccc2)cc1 ZINC000252624891 570088157 /nfs/dbraw/zinc/08/81/57/570088157.db2.gz PXLLBMFMMUTPIP-GIFQUSADSA-N 0 0 469.360 5.855 50 30 JKEARN CCn1c2ccccc2c2cc(/C=C3\SC(=Nc4ccc(C(=O)OC)cc4)N(C)C3=O)ccc21 ZINC000252625267 570088170 /nfs/dbraw/zinc/08/81/70/570088170.db2.gz QGJMZYFVKZBLFM-CLHPWSKPSA-N 0 0 469.566 5.835 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1\SC(=Nc3cc(C)ccc3C)N(c3ccccc3)C1=O)S2 ZINC000252624975 570088176 /nfs/dbraw/zinc/08/81/76/570088176.db2.gz PZWAQKFCOYRGDG-OQTODINOSA-N 0 0 473.623 6.491 50 30 JKEARN CCn1c2ccccc2c2cc(/C=C3/SC(=Nc4ccc(C(=O)OC)cc4)N(C)C3=O)ccc21 ZINC000252625268 570088178 /nfs/dbraw/zinc/08/81/78/570088178.db2.gz QGJMZYFVKZBLFM-ZCDVQNCZSA-N 0 0 469.566 5.835 50 30 JKEARN CC(C)(C)c1ccc(O)c(N=Cc2ccc(OC(=O)c3cccc(Br)c3)cc2)c1 ZINC000252624969 570088183 /nfs/dbraw/zinc/08/81/83/570088183.db2.gz PZPWLSSLKPAESY-UHFFFAOYSA-N 0 0 452.348 6.422 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O ZINC000252625089 570088192 /nfs/dbraw/zinc/08/81/92/570088192.db2.gz QCXNNNINRUAKEF-DZKMKLFISA-N 0 0 470.657 6.375 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3ccc(O)c(O)c3O)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252625201 570088200 /nfs/dbraw/zinc/08/82/00/570088200.db2.gz QFDDNNGBIXCENX-DZQSAGIVSA-N 0 0 460.555 5.846 50 30 JKEARN O=C1/C(=C\c2ccc(N3Cc4ccccc4C3)cc2)SC(=Nc2ccccc2)N1C1CCCC1 ZINC000252625624 570088268 /nfs/dbraw/zinc/08/82/68/570088268.db2.gz QNWCEKJFZUJZOK-MLEXBIOWSA-N 0 0 465.622 6.753 50 30 JKEARN COc1cc(OC)c(/C=C2\SC(=Nc3cccc(C)c3)N(c3cccc(C)c3)C2=O)c(OC)c1 ZINC000252625701 570088377 /nfs/dbraw/zinc/08/83/77/570088377.db2.gz QPOPMJMIEIZCIW-IXQMQDOZSA-N 0 0 474.582 6.138 50 30 JKEARN Cc1cccc(N=C2S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N2c2cccc(C)c2)c1 ZINC000252626125 570088422 /nfs/dbraw/zinc/08/84/22/570088422.db2.gz QXBGVHPRCYAMCX-JHMMSTOMSA-N 0 0 490.628 7.691 50 30 JKEARN O=[N+]([O-])c1ccc(/C=C\C=Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 ZINC000252626672 570088544 /nfs/dbraw/zinc/08/85/44/570088544.db2.gz RDGQRTGUAQZPSK-NTEMXBPDSA-N 0 0 495.276 6.423 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C\c3ccc(Br)s3)SC2=Nc2ccccc2)cc1 ZINC000252626915 570088583 /nfs/dbraw/zinc/08/85/83/570088583.db2.gz RIGRQSCLHRKCEN-HOMYTQLHSA-N 0 0 485.428 6.323 50 30 JKEARN COc1ccc(NC(=O)ON=C(C)C(C)=NOC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl ZINC000252627677 570088667 /nfs/dbraw/zinc/08/86/67/570088667.db2.gz RZHGMKKDBOVNRW-UHFFFAOYSA-N 0 0 483.308 5.560 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)SC1=Nc1ccc(Cl)cc1 ZINC000252627134 570088670 /nfs/dbraw/zinc/08/86/70/570088670.db2.gz RNILBVOGATZJSC-GYWPSCGRSA-N 0 0 464.443 6.768 50 30 JKEARN Cc1ccc2nc(-c3ccc(N=Cc4ccc(-c5ccc(Cl)cc5Cl)o4)cc3O)oc2c1 ZINC000252627926 570088794 /nfs/dbraw/zinc/08/87/94/570088794.db2.gz SEDXNHMCBFGHSX-UHFFFAOYSA-N 0 0 463.320 7.826 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252628024 570088806 /nfs/dbraw/zinc/08/88/06/570088806.db2.gz SGQZZRVDTCAAQC-OMSSWJLUSA-N 0 0 475.408 5.870 50 30 JKEARN COc1ccc2ccccc2c1/C=C1/SC(=Nc2cccc(C)c2)N(c2cccc(C)c2)C1=O ZINC000252628032 570088824 /nfs/dbraw/zinc/08/88/24/570088824.db2.gz SGTLTLYGCWCCMK-MLEXBIOWSA-N 0 0 464.590 7.274 50 30 JKEARN CCOc1cc(-c2nc3ccccn3c2N=Cc2ccc(-c3ccc(Cl)cc3)o2)ccc1O ZINC000252628526 570088907 /nfs/dbraw/zinc/08/89/07/570088907.db2.gz SSFFGQBLZKDCRH-UHFFFAOYSA-N 0 0 457.917 6.770 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(Cl)c1O ZINC000252628797 570088948 /nfs/dbraw/zinc/08/89/48/570088948.db2.gz SYAZJZLVXLBFGS-KAJIUBQISA-N 0 0 479.001 6.870 50 30 JKEARN CCOc1cc(Br)c(/C=C2\SC(=Nc3ccc(OC)cc3)N(C)C2=O)cc1OC ZINC000252629293 570089023 /nfs/dbraw/zinc/08/90/23/570089023.db2.gz UCUZPEQVCKLAON-AXBFJITISA-N 0 0 477.380 5.099 50 30 JKEARN Cc1cc2c(c(C)c1)NC(=O)/C2=C1\SC(=Nc2ccccc2C)N(c2ccccc2C)C1=O ZINC000252628951 570089069 /nfs/dbraw/zinc/08/90/69/570089069.db2.gz TVJDHZYFWBIZPO-URAHMEFWSA-N 0 0 453.567 6.051 50 30 JKEARN O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)SC(=Nc2ccccc2F)N1C1CCCC1 ZINC000252629384 570089080 /nfs/dbraw/zinc/08/90/80/570089080.db2.gz UEUMTYNOQHBLPJ-JAGJEXPRSA-N 0 0 484.394 6.616 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3cccc(F)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl ZINC000252629396 570089084 /nfs/dbraw/zinc/08/90/84/570089084.db2.gz UEZQPYYTQLAVNE-ZBJRUQMBSA-N 0 0 471.384 7.558 50 30 JKEARN Cc1cccc(N=C2S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2cccc(C)c2)c1 ZINC000252629370 570089089 /nfs/dbraw/zinc/08/90/89/570089089.db2.gz UEMWUXCAVGVLOW-JIMKRCDISA-N 0 0 485.008 8.025 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2CC)cc1 ZINC000252629552 570089155 /nfs/dbraw/zinc/08/91/55/570089155.db2.gz UIZWLHCTYPAEFZ-HRXHUYTNSA-N 0 0 465.402 6.415 50 30 JKEARN CC(C)(C)c1ccc(-c2nc3cc(N=Cc4cc(Br)c(O)cc4O)ccc3o2)cc1 ZINC000252629988 570089238 /nfs/dbraw/zinc/08/92/38/570089238.db2.gz URVMFFHNYCIWSP-UHFFFAOYSA-N 0 0 465.347 6.717 50 30 JKEARN Cc1ccc2nc(-c3cc(N=Cc4cc(C)cc(Br)c4O)ccc3Cl)oc2c1 ZINC000252630151 570089263 /nfs/dbraw/zinc/08/92/63/570089263.db2.gz UVWMYRHJSMGVAC-UHFFFAOYSA-N 0 0 455.739 6.984 50 30 JKEARN CCc1ccc(N=C2S/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252630019 570089293 /nfs/dbraw/zinc/08/92/93/570089293.db2.gz USQLZRAGRQIZCB-FLQJJQRLSA-N 0 0 498.564 5.851 50 30 JKEARN N#Cc1ccc(C=NN=C2SC(=Nc3ccccc3)C(=Nc3ccccc3)N2c2ccccc2)cc1 ZINC000252630845 570089397 /nfs/dbraw/zinc/08/93/97/570089397.db2.gz VETKEVSSQOGFOI-UHFFFAOYSA-N 0 0 484.588 6.962 50 30 JKEARN COC(=O)C1=C(C(=O)OC)SC(=C2c3ccccc3NC(C)(C)C2=Nc2ccc(OC)cc2)S1 ZINC000252632427 570089510 /nfs/dbraw/zinc/08/95/10/570089510.db2.gz VTCYOKGNLMCSRR-UHFFFAOYSA-N 0 0 496.610 5.378 50 30 JKEARN Cc1ccc(N(C[C@H]2Cn3cccc3C2=NOC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 ZINC000252632190 570089516 /nfs/dbraw/zinc/08/95/16/570089516.db2.gz VQBIWHQWTXQENU-XMMPIXPASA-N 0 0 463.537 5.334 50 30 JKEARN CCCCN1C(=O)/C(=C2\Sc3ccccc3N2C)SC1=Nc1ccc(Cl)c(Cl)c1 ZINC000252632869 570089531 /nfs/dbraw/zinc/08/95/31/570089531.db2.gz VXRVAWSYYFQNHZ-RHFSBJILSA-N 0 0 464.443 6.768 50 30 JKEARN Cc1ccccc1[C@H]1c2ccccc2OC(c2cccs2)C1=CN=Nc1nc2ccccc2s1 ZINC000252633875 570089602 /nfs/dbraw/zinc/08/96/02/570089602.db2.gz WHXOZAICZNQWRH-SANMLTNESA-N 0 0 479.630 7.700 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)NCc2ccccc2)SC1=Nc1ccc2c(c1)c1ccccc1n2CC ZINC000252634060 570089639 /nfs/dbraw/zinc/08/96/39/570089639.db2.gz WJWMTVADDTYTCL-SANMLTNESA-N 0 0 496.636 5.638 50 30 JKEARN CCc1ccc(N=C2S/C(=C3/c4ccccc4N(C)C3=O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252634450 570089729 /nfs/dbraw/zinc/08/97/29/570089729.db2.gz WNVSIACWKPOAQP-MHOPBUKQSA-N 0 0 467.594 5.967 50 30 JKEARN Cc1cc(/C=C2/SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000252634227 570089739 /nfs/dbraw/zinc/08/97/39/570089739.db2.gz WLFSRGBJHRDROR-MQIBBLKQSA-N 0 0 473.617 7.170 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccc(O)c(I)c3)C(=O)N2CC)cc1 ZINC000252634197 570089741 /nfs/dbraw/zinc/08/97/41/570089741.db2.gz WKYJRAZPLQQJQD-FNLGWUMESA-N 0 0 494.354 5.019 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)SC1=Nc1ccc(C)c(C)c1 ZINC000252635021 570089743 /nfs/dbraw/zinc/08/97/43/570089743.db2.gz WTIZFNJKPRTICQ-GOSISDBHSA-N 0 0 481.952 5.452 50 30 JKEARN Cc1ccc(C)c(N=C2S/C(=C/c3ccc(O)c(Cl)c3)C(=O)N2c2cc(C)ccc2C)c1 ZINC000252635007 570089759 /nfs/dbraw/zinc/08/97/59/570089759.db2.gz WTCXEHTVAVCRBV-NUQYHMEBSA-N 0 0 463.002 7.088 50 30 JKEARN CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)SC1=Nc1ccc(/C=C/c2ccccc2)cc1 ZINC000252635060 570089848 /nfs/dbraw/zinc/08/98/48/570089848.db2.gz WUCWKMZCXRYMAX-WDQDGJGQSA-N 0 0 483.662 7.241 50 30 JKEARN COC(=O)C1=C(C(=O)OC)SC(=C2c3ccccc3NC(C)(C)C2=Nc2ccc(C)cc2)S1 ZINC000252636760 570089956 /nfs/dbraw/zinc/08/99/56/570089956.db2.gz XMKAGPLUQPFBJY-UHFFFAOYSA-N 0 0 480.611 5.678 50 30 JKEARN COc1ccc(O)c(C(C)N=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c1 ZINC000252637837 570090102 /nfs/dbraw/zinc/09/01/02/570090102.db2.gz XXFPLJKCBJNZNM-UHFFFAOYSA-N 0 0 489.373 6.123 50 30 JKEARN Cc1cc(-c2ccc(/C=C3\SC(=Nc4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000252638047 570090136 /nfs/dbraw/zinc/09/01/36/570090136.db2.gz XZARHQFHUNZYQV-AEALBBRZSA-N 0 0 495.560 7.280 50 30 JKEARN O=C1Nc2ccc(F)cc2/C1=C1/SC(=Nc2ccc(F)cc2)N(c2ccc(F)cc2)C1=O ZINC000252638381 570090192 /nfs/dbraw/zinc/09/01/92/570090192.db2.gz YBRDRNPKKPVUOZ-UPHCULGKSA-N 0 0 451.429 5.235 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc(C=Nc3ccc(-c4nc5cc(Cl)ccc5o4)cc3)cc2)c1 ZINC000252638440 570090194 /nfs/dbraw/zinc/09/01/94/570090194.db2.gz YCRAYAUVTDGRTI-UHFFFAOYSA-N 0 0 466.924 7.426 50 30 JKEARN O=C1Nc2ccc(F)cc2/C1=C1\SC(=Nc2ccc(F)cc2)N(c2ccc(F)cc2)C1=O ZINC000252638380 570090207 /nfs/dbraw/zinc/09/02/07/570090207.db2.gz YBRDRNPKKPVUOZ-QYGNLKCASA-N 0 0 451.429 5.235 50 30 JKEARN O=C(CSc1nc2ccc(N=Cc3c(O)ccc4ccccc43)cc2s1)Nc1ccccc1 ZINC000252638731 570090240 /nfs/dbraw/zinc/09/02/40/570090240.db2.gz YFCSLUZFICYFTP-UHFFFAOYSA-N 0 0 469.591 6.637 50 30 JKEARN C=CCc1cccc(C=NNc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c1O ZINC000252638399 570090268 /nfs/dbraw/zinc/09/02/68/570090268.db2.gz YCARQPJYGJJOQC-UHFFFAOYSA-N 0 0 482.359 5.559 50 30 JKEARN CCCN1C(=O)/C(=C\c2cc(Br)ccc2OCC#N)SC1=Nc1ccc(OC)cc1 ZINC000252639527 570090300 /nfs/dbraw/zinc/09/03/00/570090300.db2.gz YLFJVDZTJWZYHG-ONWPUYBOSA-N 0 0 486.391 5.374 50 30 JKEARN CC(=O)C(N=Nc1ccccc1)=C(C)NCCCCCNC(C)=C(N=Nc1ccccc1)C(C)=O ZINC000252639773 570090356 /nfs/dbraw/zinc/09/03/56/570090356.db2.gz YNOVIANJADGJGL-PPMYFTNMSA-N 0 0 474.609 5.193 50 30 JKEARN Oc1ccccc1-c1cc(-c2ccccc2)nc(N=NCc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000252641541 570090399 /nfs/dbraw/zinc/09/03/99/570090399.db2.gz ZEOUAURJEJLRIC-UHFFFAOYSA-N 0 0 456.374 5.658 50 30 JKEARN COc1ccc(N=C2C(=Nc3ccc(OC)cc3)N(c3ccc(OC)cc3)C(=S)N2C)cc1 ZINC000252641783 570090440 /nfs/dbraw/zinc/09/04/40/570090440.db2.gz ZFHNLUYENHZKDV-UHFFFAOYSA-N 0 0 460.559 5.210 50 30 aggregator JKEARN O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=Nc3ccc(I)cc3)o2)c1 ZINC000252641100 570090455 /nfs/dbraw/zinc/09/04/55/570090455.db2.gz YZJDKBWEOPBSGX-UHFFFAOYSA-N 0 0 452.635 5.863 50 30 JKEARN CC(C)Oc1ccc(Br)cc1/C=C1/SC(=Nc2ccccc2)N(c2ccccc2)C1=O ZINC000252641139 570090461 /nfs/dbraw/zinc/09/04/61/570090461.db2.gz ZAINKZDLZHRJMC-FABJILDNSA-N 0 0 493.426 7.045 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1O ZINC000252641577 570090489 /nfs/dbraw/zinc/09/04/89/570090489.db2.gz ZFDGPFAOCUJQBX-AZCZGVSUSA-N 0 0 453.745 5.051 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3ccccc3Br)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252642574 570090539 /nfs/dbraw/zinc/09/05/39/570090539.db2.gz ZOAAJEXYFQEYRY-MUJYFGONSA-N 0 0 463.400 6.875 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1\SC(=Nc3ccc4ccccc4c3)N(c3ccccc3)C1=O)S2 ZINC000252641844 570090550 /nfs/dbraw/zinc/09/05/50/570090550.db2.gz ZGRGHEQUVBNRFI-DSIDLZBXSA-N 0 0 495.629 7.027 50 30 JKEARN ON=C(C(=NO)c1ccccc1OCc1ccccc1)c1ccccc1OCc1ccccc1 ZINC000252643336 570090640 /nfs/dbraw/zinc/09/06/40/570090640.db2.gz ZUIVXNNHMTVQMC-UHFFFAOYSA-N 0 0 452.510 5.901 50 30 JKEARN CN(C)c1ccc(C=NNc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C(C)(C)C)C4)cc1 ZINC000252643831 570090695 /nfs/dbraw/zinc/09/06/95/570090695.db2.gz ZXMKACKUCWUVQA-HXUWFJFHSA-N 0 0 499.684 6.110 50 30 JKEARN C=CCn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000252674806 570093167 /nfs/dbraw/zinc/09/31/67/570093167.db2.gz SPHWHLRFDQPCSE-UHFFFAOYSA-N 0 0 462.022 6.273 50 30 JKEARN CSc1ccc([C@]2(O)[C@@H](c3ccccc3)SC(=Nc3ccccc3)N2c2ccccc2)cc1 ZINC000252679241 570094186 /nfs/dbraw/zinc/09/41/86/570094186.db2.gz JWRDKALOBUJNMN-IAPPQJPRSA-N 0 0 468.647 7.236 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1ccco1 ZINC000252694115 570094707 /nfs/dbraw/zinc/09/47/07/570094707.db2.gz IBTWFPWBAGAKIM-VWPJXBASSA-N 0 0 467.606 5.120 50 30 biogenic JKEARN CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)C[C@H]1C ZINC000253388985 570095599 /nfs/dbraw/zinc/09/55/99/570095599.db2.gz OMXIYOJTMCHYKP-RNWIMVQKSA-N 0 0 495.733 5.506 50 30 JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253415092 570098684 /nfs/dbraw/zinc/09/86/84/570098684.db2.gz ZPGLHFFJMRXQDW-TXAUKBGOSA-N 0 0 471.896 5.595 50 30 biogenic JKEARN COc1cc(/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)ccc1OC(F)F ZINC000253497799 570100442 /nfs/dbraw/zinc/10/04/42/570100442.db2.gz CCKNOAYOJLVIGT-KLKLVGSRSA-N 0 0 474.588 6.263 50 30 JKEARN CC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O ZINC000253498130 570100542 /nfs/dbraw/zinc/10/05/42/570100542.db2.gz SHGJAPHTPAAVEC-SUEZLVJGSA-N 0 0 453.667 5.214 50 30 JKEARN CC[C@@H](C(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)c1ccccc1 ZINC000253498488 570100652 /nfs/dbraw/zinc/10/06/52/570100652.db2.gz BBFUBDKKYGQLFX-VJIYVKHBSA-N 0 0 474.641 6.359 50 30 JKEARN C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499469 570100965 /nfs/dbraw/zinc/10/09/65/570100965.db2.gz HRDICSRHUYHWAD-IOIHTOGDSA-N 0 0 492.747 9.293 50 30 biogenic JKEARN CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2[C@H](C)C1=O ZINC000253499585 570101020 /nfs/dbraw/zinc/10/10/20/570101020.db2.gz KESBUZBXJMXUNA-UDWXOVKTSA-N 0 0 495.704 5.785 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccs1 ZINC000253499404 570101023 /nfs/dbraw/zinc/10/10/23/570101023.db2.gz GHNHRYJACXZOME-WSYDCEONSA-N 0 0 483.674 5.588 50 30 biogenic JKEARN CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@H]3CC[C@H]2C1 ZINC000253499877 570101078 /nfs/dbraw/zinc/10/10/78/570101078.db2.gz QLMCYKSYVNYOKN-UFCXEBNZSA-N 0 0 484.677 5.854 50 30 biogenic JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000253500053 570101268 /nfs/dbraw/zinc/10/12/68/570101268.db2.gz VHSUWQHYYVDVEW-UIMAKPNASA-N 0 0 486.674 5.963 50 30 biogenic JKEARN CCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(C(C)=O)=CC[C@H]4[C@@H]3CC[C@H]2C1 ZINC000253501655 570102494 /nfs/dbraw/zinc/10/24/94/570102494.db2.gz LSIDWNBKDSCZRU-FITGLZNDSA-N 0 0 470.738 8.207 50 30 JKEARN CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253507446 570102707 /nfs/dbraw/zinc/10/27/07/570102707.db2.gz XFJLKJQWWVLROM-POOFPORESA-N 0 0 488.625 5.329 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(COC=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000253530410 570102849 /nfs/dbraw/zinc/10/28/49/570102849.db2.gz BCJRMIAGIXJFNK-VFUWXHBOSA-N 0 0 498.748 7.359 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(COC=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000253530411 570102853 /nfs/dbraw/zinc/10/28/53/570102853.db2.gz BCJRMIAGIXJFNK-XOFOKKJTSA-N 0 0 498.748 7.359 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(COC=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253530408 570102858 /nfs/dbraw/zinc/10/28/58/570102858.db2.gz BCJRMIAGIXJFNK-FMQZKRLLSA-N 0 0 498.748 7.359 50 30 biogenic JKEARN CC(=O)ON=C(C)[C@]12O[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253531897 570103076 /nfs/dbraw/zinc/10/30/76/570103076.db2.gz FVBBCEGWZXAGFB-IYKXPTCGSA-N 0 0 491.628 5.861 50 30 JKEARN CCCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253531518 570103095 /nfs/dbraw/zinc/10/30/95/570103095.db2.gz GRYYESVEYGGUEN-HWWZARBBSA-N 0 0 464.614 5.478 50 30 JKEARN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533303 570103307 /nfs/dbraw/zinc/10/33/07/570103307.db2.gz FVYCOTAPXWJMBP-JJDJSUDMSA-N 0 0 492.635 5.142 50 30 biogenic JKEARN C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@](O)(C(C)(C)O)C[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253610367 570104648 /nfs/dbraw/zinc/10/46/48/570104648.db2.gz HFXIUQXSRMWQMD-OJVFDFMESA-N 0 0 456.755 7.530 50 30 JKEARN O=C1c2ccc3c(c2OC1=Cc1cc(F)c(F)c(F)c1)[C@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000253623818 570105336 /nfs/dbraw/zinc/10/53/36/570105336.db2.gz NOYCRUWAIXNMLR-HBYKXQRASA-N 0 0 489.405 5.415 50 30 JKEARN O=C1c2ccc3c(c2OC1=Cc1cc(F)c(F)c(F)c1)[C@@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000253623819 570105337 /nfs/dbraw/zinc/10/53/37/570105337.db2.gz NOYCRUWAIXNMLR-ICFKLBPISA-N 0 0 489.405 5.415 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]34C)[C@@H]12 ZINC000255251664 570106412 /nfs/dbraw/zinc/10/64/12/570106412.db2.gz ODSSDTBFHAYYMD-JLOLPCQFSA-N 0 0 468.766 8.596 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C=O)=C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000257198933 570107341 /nfs/dbraw/zinc/10/73/41/570107341.db2.gz MHIYJJQLLXOWKA-PJXZZXLBSA-N 0 0 496.732 7.438 50 30 biogenic JKEARN CCOC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](CC[C@H]4[C@H](C)CCC(=O)OC)[C@@H]3CC[C@@H]2C1 ZINC000257347584 570152196 /nfs/dbraw/zinc/15/21/96/570152196.db2.gz LTOKGLVQQWOVDK-CLNOXDSGSA-N 0 0 474.638 5.875 50 30 JKEARN C(=NN=C(C(=NN=Cc1ccc2c(c1)CCC2)c1ccccc1)c1ccccc1)c1ccc2c(c1)CCC2 ZINC000257347927 570152288 /nfs/dbraw/zinc/15/22/88/570152288.db2.gz ZHJQGGYJAPELOK-UHFFFAOYSA-N 0 0 494.642 7.011 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]21C ZINC000257348052 570152410 /nfs/dbraw/zinc/15/24/10/570152410.db2.gz AWNANDKDJSTITK-GTTGQJKYSA-N 0 0 490.772 9.520 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@@H]3CC[C@]21C ZINC000257348260 570152451 /nfs/dbraw/zinc/15/24/51/570152451.db2.gz CZSQDAUGKJEDCI-FWSZOHRESA-N 0 0 474.773 9.370 50 30 JKEARN CC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@@H]4[C@@]3(C)CC[C@H]1O2 ZINC000257348487 570152459 /nfs/dbraw/zinc/15/24/59/570152459.db2.gz FXSMCIIJTCSGGX-UUIOFDRHSA-N 0 0 458.727 7.766 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4C3=C[C@@H]3O[C@@]32C1 ZINC000257348281 570152486 /nfs/dbraw/zinc/15/24/86/570152486.db2.gz DBUSNWUAWNYISA-XUZJMBFASA-N 0 0 454.695 7.113 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000257348261 570152503 /nfs/dbraw/zinc/15/25/03/570152503.db2.gz CZSQDAUGKJEDCI-JXJJTNCPSA-N 0 0 474.773 9.370 50 30 JKEARN CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)C/C(=N/O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 ZINC000257348576 570152560 /nfs/dbraw/zinc/15/25/60/570152560.db2.gz HBQJTIRACWIIGL-HAFCDASSSA-N 0 0 455.727 7.753 50 30 JKEARN CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]2[C@@H]2CC[C@H]3CC(=O)C=C[C@@]3(C)[C@H]12 ZINC000257348961 570152623 /nfs/dbraw/zinc/15/26/23/570152623.db2.gz KJIRZJKRURWDIA-NGWBZQAZSA-N 0 0 456.711 7.240 50 30 JKEARN C#C[C@]1(OC(=O)c2ccccc2)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257349172 570152797 /nfs/dbraw/zinc/15/27/97/570152797.db2.gz MCXKVILHTHXERY-HRIZDAFGSA-N 0 0 460.614 6.110 50 30 JKEARN Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@H]4CC[C@]23C)OCCO6)cc1 ZINC000257349471 570152966 /nfs/dbraw/zinc/15/29/66/570152966.db2.gz OJMNATGGORNTTE-MUMZUMCZSA-N 0 0 488.690 5.855 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3c4c5c(c(=O)oc4cc(C)c32)CCC5)cc1 ZINC000263585200 570170958 /nfs/dbraw/zinc/17/09/58/570170958.db2.gz GGMUUXGZWDTTJO-XMMPIXPASA-N 0 0 474.597 6.770 50 30 biogenic JKEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)cc1 ZINC000263585221 570170980 /nfs/dbraw/zinc/17/09/80/570170980.db2.gz GLYGFTUZKMKLQM-JWRUUXOFSA-N 0 0 477.472 5.079 50 30 biogenic JKEARN Cn1cc(C=C2Oc3c(ccc4c3[C@@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)c2ccccc21 ZINC000263586231 570171607 /nfs/dbraw/zinc/17/16/07/570171607.db2.gz ROQQCFZQKZXXGH-KXQYWQJRSA-N 0 0 488.499 5.489 50 30 biogenic JKEARN CCCCCCCCOc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 ZINC000263586466 570171815 /nfs/dbraw/zinc/17/18/15/570171815.db2.gz USXCCMLOFQSHNM-HHHXNRCGSA-N 0 0 480.652 7.903 50 30 biogenic JKEARN COc1ccc(C=C2Oc3c(ccc4c3[C@@H](c3cc5ccc(OC)cc5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000263586938 570172013 /nfs/dbraw/zinc/17/20/13/570172013.db2.gz ZWXFZFRCOZFFGI-ULDGNCBVSA-N 0 0 495.487 5.015 50 30 biogenic JKEARN COc1c2c(c(Br)c3c1C=C(C(=O)c1oc4ccc(F)cc4c1C)N(C)CC3)OCO2 ZINC000263588357 570172387 /nfs/dbraw/zinc/17/23/87/570172387.db2.gz SFPPWVLYYOLFDM-UHFFFAOYSA-N 0 0 488.309 5.092 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 ZINC000263588622 570172541 /nfs/dbraw/zinc/17/25/41/570172541.db2.gz WHHKDGJGKCUONP-MHZLTWQESA-N 0 0 498.642 8.042 50 30 JKEARN CCCCN1c2ccccc2N=C2C1=C/C(=N\[C@@H](C)C13CC4CC(CC(C4)C1)C3)N(C)N2CCCC ZINC000334159099 570184506 /nfs/dbraw/zinc/18/45/06/570184506.db2.gz MWJUNUTXACEMQA-RDAMLITRSA-N 0 0 487.736 7.187 50 30 JKEARN CCOc1cc(/C=C2\C[C@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F ZINC000390834925 570185479 /nfs/dbraw/zinc/18/54/79/570185479.db2.gz SGPDJVNKSIERTQ-UDDSWRFKSA-N 0 0 482.567 6.814 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000032839018 571744825 /nfs/dbraw/zinc/74/48/25/571744825.db2.gz BBYWOYAFBUOUFP-JOCHJYFZSA-N 0 0 481.611 5.244 50 30 endogenous,in-man JKEARN Cc1cc(C)c(/N=C2\[C@H]([NH+]3CCCC3)C3(CCCCC3)C(=S)N2c2ccccc2Cl)c(C)c1 ZINC000015861756 125185029 /nfs/dbraw/zinc/18/50/29/125185029.db2.gz DYONIOXNQXYZPJ-COLUNPBLSA-N 0 0 480.121 7.558 50 30 JKEARN CCN(CC)c1ccc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OC)c1 ZINC000008408140 123460482 /nfs/dbraw/zinc/46/04/82/123460482.db2.gz XUMOLJKZLHEYNC-AGUGBPJKSA-N 0 0 485.653 6.214 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc2sc(C)nc2c1 ZINC000030738687 126925801 /nfs/dbraw/zinc/92/58/01/126925801.db2.gz QLTXTSCEXLYDFZ-NPGCFZLRSA-N 0 0 480.684 6.769 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(CCc2ccccc2)c1NC(=O)c1ccccc1Cl ZINC000000636395 193866707 /nfs/dbraw/zinc/86/67/07/193866707.db2.gz CBAPBUGOTFFDEG-UHFFFAOYSA-N 0 0 451.917 5.605 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c2C#N)cc1 ZINC000000663837 193883773 /nfs/dbraw/zinc/88/37/73/193883773.db2.gz ADXGUXVUTSMXJO-UHFFFAOYSA-N 0 0 487.459 5.107 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(F)cc2)cc1OC ZINC000000678705 193893436 /nfs/dbraw/zinc/89/34/36/193893436.db2.gz AZSBGRYVEAOPMI-SIBVEZHUSA-N 0 0 479.548 5.156 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 ZINC000000679210 193893807 /nfs/dbraw/zinc/89/38/07/193893807.db2.gz HRYYTBSBUBDMRZ-BCHFMIIMSA-N 0 0 493.625 5.350 50 30 JKEARN COC(=O)c1sc(NC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc32)c(C#N)c1C ZINC000000670903 193887885 /nfs/dbraw/zinc/88/78/85/193887885.db2.gz CXRPGHRJDICFSO-UHFFFAOYSA-N 0 0 457.511 5.191 50 30 JKEARN C[C@@H](NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N)c1ccccc1 ZINC000000804079 193915715 /nfs/dbraw/zinc/91/57/15/193915715.db2.gz VHHQYUDOUZMAPK-CQSZACIVSA-N 0 0 485.487 5.337 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1 ZINC000000803968 193915885 /nfs/dbraw/zinc/91/58/85/193915885.db2.gz KCHAKOYZRNLBPU-UHFFFAOYSA-N 0 0 461.568 5.359 50 30 JKEARN N#Cc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N ZINC000000823762 193917957 /nfs/dbraw/zinc/91/79/57/193917957.db2.gz MGRJXRNPTHKUHX-UHFFFAOYSA-N 0 0 454.445 6.550 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000000861409 193930385 /nfs/dbraw/zinc/93/03/85/193930385.db2.gz HPIDZCPPFIIHCL-HRFSGMKKSA-N 0 0 492.015 6.196 50 30 JKEARN N#Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 ZINC000000865793 193932304 /nfs/dbraw/zinc/93/23/04/193932304.db2.gz WXGRCMIFUXXSRJ-GXTWGEPZSA-N 0 0 496.312 5.491 50 30 JKEARN N#Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@@H]3C(F)(F)F)cc1 ZINC000000865792 193932414 /nfs/dbraw/zinc/93/24/14/193932414.db2.gz WXGRCMIFUXXSRJ-TZMCWYRMSA-N 0 0 496.312 5.491 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccco3)cc(C(F)(F)F)n1)CCCC2 ZINC000000901833 193957171 /nfs/dbraw/zinc/95/71/71/193957171.db2.gz DETNLQOQRBNMBD-UHFFFAOYSA-N 0 0 464.494 5.298 50 30 aggregator JKEARN Cc1ccc(Oc2coc3cc(OCC(=O)Nc4sc5c(c4C#N)CCC5)ccc3c2=O)cc1 ZINC000000950228 193989960 /nfs/dbraw/zinc/98/99/60/193989960.db2.gz FOCAHMFKUZZYEX-UHFFFAOYSA-N 0 0 472.522 5.333 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nnc1-c1ccco1 ZINC000000949853 193990008 /nfs/dbraw/zinc/99/00/08/193990008.db2.gz YRGVYVQAXYUPPB-UHFFFAOYSA-N 0 0 471.995 5.156 50 30 JKEARN N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc(-c2ccco2)cc1C(F)(F)F ZINC000000989116 193998062 /nfs/dbraw/zinc/99/80/62/193998062.db2.gz GAOOLLTUHIOCKU-UHFFFAOYSA-N 0 0 471.382 5.982 50 30 JKEARN N#Cc1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc(-c2ccccc2)cc1C(F)(F)F ZINC000001051415 194010337 /nfs/dbraw/zinc/01/03/37/194010337.db2.gz WGVHQXKZXABDCB-UHFFFAOYSA-N 0 0 458.421 5.278 50 30 JKEARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2c(OCc3ccccc3C#N)ccc3ccccc32)C1=O ZINC000001008372 194002307 /nfs/dbraw/zinc/00/23/07/194002307.db2.gz ZVDYCBBFROOIMI-PDESAOGPSA-N 0 0 486.549 5.278 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1nc(-c1ccccc1)cc3C(F)(F)F)CCC2 ZINC000001058459 194011817 /nfs/dbraw/zinc/01/18/17/194011817.db2.gz RXYUJGZBERCIFR-UHFFFAOYSA-N 0 0 453.449 5.089 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)c1C#N ZINC000001067724 194015076 /nfs/dbraw/zinc/01/50/76/194015076.db2.gz WLRRVRPPNIRHCM-HKUYNNGSSA-N 0 0 489.523 5.608 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000001103736 194024768 /nfs/dbraw/zinc/02/47/68/194024768.db2.gz DEWSOJSGVUPDES-UHFFFAOYSA-N 0 0 487.503 5.777 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000001107173 194025892 /nfs/dbraw/zinc/02/58/92/194025892.db2.gz NPGAAHDIJIJNCV-JWIGPWBQSA-N 0 0 485.496 5.312 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)n2)cc1OC ZINC000001125836 194036257 /nfs/dbraw/zinc/03/62/57/194036257.db2.gz VXMPGKPOZNCAKI-UHFFFAOYSA-N 0 0 490.459 5.042 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(O)c(Br)c1)C1=C(CCCC1=O)N2c1ccccc1 ZINC000001134192 194040990 /nfs/dbraw/zinc/04/09/90/194040990.db2.gz WYYRSVLMNFELDT-UHFFFAOYSA-N 0 0 464.359 5.773 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c(C#N)c1C ZINC000001156403 194052692 /nfs/dbraw/zinc/05/26/92/194052692.db2.gz RLKLYFMIOQBJNJ-UHFFFAOYSA-N 0 0 459.321 5.380 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000001161457 194055038 /nfs/dbraw/zinc/05/50/38/194055038.db2.gz RXLZMHCAOPJTKU-NRFANRHFSA-N 0 0 469.324 5.176 50 30 JKEARN COc1ccc(OC)c([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c1 ZINC000001163363 194056222 /nfs/dbraw/zinc/05/62/22/194056222.db2.gz QBTYOCNPTCSULN-MHZLTWQESA-N 0 0 454.526 5.521 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OC ZINC000001307830 194083355 /nfs/dbraw/zinc/08/33/55/194083355.db2.gz XYSSUKZCCIFHMN-UHFFFAOYSA-N 0 0 473.476 5.387 50 30 JKEARN N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)o1 ZINC000001411639 194116666 /nfs/dbraw/zinc/11/66/66/194116666.db2.gz POWPHQFCGKLZIX-ODCIPOBUSA-N 0 0 464.886 5.437 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(S[C@H](C(N)=O)c3ccccc3)n2)cc1 ZINC000001505945 194126200 /nfs/dbraw/zinc/12/62/00/194126200.db2.gz NZFVUTVXERSEGQ-SANMLTNESA-N 0 0 481.577 5.623 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(c3ccccn3)CC2)c1Cc1ccc(Cl)cc1 ZINC000001805964 194143827 /nfs/dbraw/zinc/14/38/27/194143827.db2.gz BUNNEGYBNWJMGB-UHFFFAOYSA-N 0 0 493.014 5.633 50 30 JKEARN 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C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)C[C@](C)(CC)OC3 ZINC000002362069 194160202 /nfs/dbraw/zinc/16/02/02/194160202.db2.gz CXPBFTUUPMRBOQ-QFIPXVFZSA-N 0 0 481.470 6.485 50 30 JKEARN C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC ZINC000002482242 194161719 /nfs/dbraw/zinc/16/17/19/194161719.db2.gz ZWBYTNOGSNZJMX-UHFFFAOYSA-N 0 0 486.406 5.456 50 30 JKEARN CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC ZINC000002482249 194161830 /nfs/dbraw/zinc/16/18/30/194161830.db2.gz YFJUHRWZDAXCKI-UHFFFAOYSA-N 0 0 488.422 5.680 50 30 JKEARN Cc1sc2nc(SCC(=O)N(CCC#N)c3ccc(C)cc3)n(-c3ccccc3)c(=O)c2c1C ZINC000002622369 194162721 /nfs/dbraw/zinc/16/27/21/194162721.db2.gz NAJBIYBUOVKIHB-UHFFFAOYSA-N 0 0 488.638 5.411 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000002925772 194171580 /nfs/dbraw/zinc/17/15/80/194171580.db2.gz LTGXTXHVJKDGOT-OSPHWJPCSA-N 0 0 470.396 6.308 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002925910 194171667 /nfs/dbraw/zinc/17/16/67/194171667.db2.gz MKCQXXASFVUZMX-LXFBAYGMSA-N 0 0 483.995 6.445 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F ZINC000002758202 194165423 /nfs/dbraw/zinc/16/54/23/194165423.db2.gz FHYMLBDWYCUYQH-MZNJEOGPSA-N 0 0 453.941 5.794 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 ZINC000002796106 194165615 /nfs/dbraw/zinc/16/56/15/194165615.db2.gz FIFXTWPTQRXQQP-HXUWFJFHSA-N 0 0 492.410 5.111 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCCOc3ccc(Cl)cc3)c(Cl)c2)SC1=S ZINC000002821922 194166190 /nfs/dbraw/zinc/16/61/90/194166190.db2.gz VDUDGMVRAUQZER-ZHZULCJRSA-N 0 0 480.438 6.229 50 30 JKEARN C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OCC ZINC000002861042 194166737 /nfs/dbraw/zinc/16/67/37/194166737.db2.gz KVPRYXZGVSKCSR-UHFFFAOYSA-N 0 0 477.399 5.628 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCC ZINC000002923067 194170167 /nfs/dbraw/zinc/17/01/67/194170167.db2.gz BDTSOMZMDIZDGL-KDYSTLNUSA-N 0 0 475.585 5.027 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Cl ZINC000002923112 194170391 /nfs/dbraw/zinc/17/03/91/194170391.db2.gz VYTSWELJAGMVQE-UQBPGWFLSA-N 0 0 482.045 5.998 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Br)cc1 ZINC000002925638 194171387 /nfs/dbraw/zinc/17/13/87/194171387.db2.gz IQDBOZQEKZMKMQ-NTKDMRAZSA-N 0 0 496.401 5.000 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000002955853 194179669 /nfs/dbraw/zinc/17/96/69/194179669.db2.gz HNLKGLKLGDGOCE-QHCPKHFHSA-N 0 0 482.374 5.039 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCCOc3cccc(OC)c3)c(Cl)c2)SC1=S ZINC000002960908 194181716 /nfs/dbraw/zinc/18/17/16/194181716.db2.gz DRZMXOUNIULKCY-XDHOZWIPSA-N 0 0 496.437 5.847 50 30 JKEARN CSc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(SC)cc4)cc3)cc2)cc1 ZINC000002941692 194175303 /nfs/dbraw/zinc/17/53/03/194175303.db2.gz GAYARYFOSPEFBN-CZYCKNNWSA-N 0 0 452.648 8.299 50 30 JKEARN COc1cc(/C=N/n2cnc3ccccc3c2=O)cc(Br)c1OCc1ccccc1Cl ZINC000002945940 194176091 /nfs/dbraw/zinc/17/60/91/194176091.db2.gz HYUABYDHVKVJDV-KKMKTNMSSA-N 0 0 498.764 5.282 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(OC)c2)C1=O ZINC000002980352 194193509 /nfs/dbraw/zinc/19/35/09/194193509.db2.gz KKWAFDABBDCXJR-WOJGMQOQSA-N 0 0 492.778 5.360 50 30 JKEARN C=CCN(CC=C)C(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000002985015 194195311 /nfs/dbraw/zinc/19/53/11/194195311.db2.gz LBTKMCUTOYFMNN-QGZVFWFLSA-N 0 0 471.066 6.619 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2 ZINC000002978038 194191833 /nfs/dbraw/zinc/19/18/33/194191833.db2.gz BZOXORDGDGQIRS-SANMLTNESA-N 0 0 498.608 6.298 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(C)cc2)N3)c1C#N 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50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl ZINC000003073130 194224140 /nfs/dbraw/zinc/22/41/40/194224140.db2.gz ZKOXJWRSXYZKRX-CCVNUDIWSA-N 0 0 454.740 7.770 50 30 JKEARN O=C(Oc1c(Br)cc(/C=N/Cc2ccccc2)cc1Br)c1ccccc1 ZINC000003082668 194224476 /nfs/dbraw/zinc/22/44/76/194224476.db2.gz DFCKYBKSABGCTJ-ZVHZXABRSA-N 0 0 473.164 6.050 50 30 JKEARN Cc1ccccc1/N=C/c1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1 ZINC000003082663 194224580 /nfs/dbraw/zinc/22/45/80/194224580.db2.gz GSLNPZWDORLVFN-ZMOGYAJESA-N 0 0 473.164 6.490 50 30 JKEARN COc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(Br)c3)cc2[N+](=O)[O-])cc1 ZINC000003089037 194224855 /nfs/dbraw/zinc/22/48/55/194224855.db2.gz AFXXPAVJVRXGGO-YDZHTSKRSA-N 0 0 455.264 5.336 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(I)cc1 ZINC000003094417 194225025 /nfs/dbraw/zinc/22/50/25/194225025.db2.gz ABHNCXRPRIZCNO-HXUWFJFHSA-N 0 0 493.385 5.239 50 30 JKEARN Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc(/N=C/c4ccccc4O)cc3s2)c(C)c1 ZINC000003095135 194225133 /nfs/dbraw/zinc/22/51/33/194225133.db2.gz HUWKCGMEFKBWSA-BLNASNEQSA-N 0 0 475.639 6.797 50 30 JKEARN Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3ccc(/N=C/c4ccccc4O)cc3s2)c(C)c1 ZINC000003095137 194225417 /nfs/dbraw/zinc/22/54/17/194225417.db2.gz HUWKCGMEFKBWSA-JYSLEBDSSA-N 0 0 475.639 6.797 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1ccc2nc(-c3cccc(Br)c3)oc2c1 ZINC000003102954 194225867 /nfs/dbraw/zinc/22/58/67/194225867.db2.gz FDBPVVLFMOZRSM-FOKLQQMPSA-N 0 0 472.136 6.476 50 30 JKEARN N#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Sc1cccc(C(F)(F)F)c1 ZINC000003104544 194226118 /nfs/dbraw/zinc/22/61/18/194226118.db2.gz XWQWDIVNJUZPKJ-UHFFFAOYSA-N 0 0 466.406 6.999 50 30 JKEARN C=CCN(c1ccccc1C1=N/C(=C\c2cccc(C)c2)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003046650 194216762 /nfs/dbraw/zinc/21/67/62/194216762.db2.gz VWOFZJSJCQLCTN-QJOMJCCJSA-N 0 0 492.984 5.374 50 30 JKEARN CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c2cccc(C(F)(F)F)c2)c1C#N ZINC000003046181 194216849 /nfs/dbraw/zinc/21/68/49/194216849.db2.gz RTJWLZYNNWEGDY-UHFFFAOYSA-N 0 0 485.487 5.861 50 30 JKEARN N#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000003104518 194226143 /nfs/dbraw/zinc/22/61/43/194226143.db2.gz OGDXAZUEXVZUHK-UHFFFAOYSA-N 0 0 464.852 5.316 50 30 JKEARN Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(C#N)cc2)c1Oc1cccc(C(F)(F)F)c1 ZINC000003048593 194218153 /nfs/dbraw/zinc/21/81/53/194218153.db2.gz FUHBONHITDLJGH-UHFFFAOYSA-N 0 0 477.442 6.127 50 30 JKEARN S=C(N/N=C/c1cccn1Cc1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 ZINC000003048699 194218205 /nfs/dbraw/zinc/21/82/05/194218205.db2.gz BHNIZVWMWLWZQR-WPWMEQJKSA-N 0 0 460.990 6.303 50 30 JKEARN Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1cccc(C(F)(F)F)c1 ZINC000003051003 194219026 /nfs/dbraw/zinc/21/90/26/194219026.db2.gz TZVYAYJQIMZLKA-UHFFFAOYSA-N 0 0 481.368 6.139 50 30 JKEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccco3)cc2nc1SCc1ccc(Cl)cc1 ZINC000003052192 194219514 /nfs/dbraw/zinc/21/95/14/194219514.db2.gz NEUVTXXKPREAKU-UHFFFAOYSA-N 0 0 465.962 5.051 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)sc2c1CCCC2 ZINC000003146814 194232324 /nfs/dbraw/zinc/23/23/24/194232324.db2.gz HEZCOAVBSNWITD-UHFFFAOYSA-N 0 0 464.459 5.360 50 30 JKEARN CC(C)CCN(CCC(C)C)CC(=O)[C@@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000003171418 194233899 /nfs/dbraw/zinc/23/38/99/194233899.db2.gz LHLKNOBQDONMQU-HXUWFJFHSA-N 0 0 476.484 6.143 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(CCc2ccccc2)c1NC(=O)c1ccc(Br)cc1 ZINC000003205327 194238795 /nfs/dbraw/zinc/23/87/95/194238795.db2.gz FMSIUQJYJNSDSA-UHFFFAOYSA-N 0 0 496.368 5.714 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)ccc1Br ZINC000003113192 194227253 /nfs/dbraw/zinc/22/72/53/194227253.db2.gz AHTAVEJBZAACRB-YSURURNPSA-N 0 0 491.128 7.223 50 30 JKEARN Clc1ccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)cc1Cl ZINC000003113791 194227270 /nfs/dbraw/zinc/22/72/70/194227270.db2.gz WAEBYANGYCOXGL-BHGWPJFGSA-N 0 0 493.131 7.157 50 30 JKEARN Clc1ccc(Cl)c(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc54)ccc3o2)c1 ZINC000003115298 194227448 /nfs/dbraw/zinc/22/74/48/194227448.db2.gz OHQMVCUJMXEKOI-WCMJOSRZSA-N 0 0 467.355 8.859 50 30 JKEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\C#N)c1c(Cl)cccc1Cl ZINC000003119846 194228294 /nfs/dbraw/zinc/22/82/94/194228294.db2.gz IJEVJAXVCLDRFO-AFUMVMLFSA-N 0 0 469.111 6.348 50 30 JKEARN COc1cc(/N=C/c2ccc(/C=N/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC ZINC000003119405 194228342 /nfs/dbraw/zinc/22/83/42/194228342.db2.gz LDVGAUTWLRMLRB-DPCVLPDWSA-N 0 0 464.518 5.239 50 30 JKEARN CC(=O)c1ccc(O/C(=N/C2(C(Cl)(Cl)Cl)Oc3ccccc3O2)C(F)(F)F)cc1 ZINC000003216786 194240958 /nfs/dbraw/zinc/24/09/58/194240958.db2.gz XBARXCATAWHNFD-MFKUBSTISA-N 0 0 468.642 5.724 50 30 JKEARN CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)c2ccc(Cl)cc2Cl)C1 ZINC000003218498 194241733 /nfs/dbraw/zinc/24/17/33/194241733.db2.gz QUIDMNPNZYKGLK-UHFFFAOYSA-N 0 0 466.342 6.451 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 ZINC000003243815 194249314 /nfs/dbraw/zinc/24/93/14/194249314.db2.gz XBUUQMQBNALGDF-UHFFFAOYSA-N 0 0 474.826 5.165 50 30 JKEARN Cc1ccc(-n2c(Cc3cccc4ccccc43)nnc2SCc2ccc(C#N)cc2)c(C)c1 ZINC000003259112 194254344 /nfs/dbraw/zinc/25/43/44/194254344.db2.gz NRPGYRZDTKAUMD-UHFFFAOYSA-N 0 0 460.606 6.792 50 30 JKEARN COc1cc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)cc(OC)c1OC ZINC000003265617 194256530 /nfs/dbraw/zinc/25/65/30/194256530.db2.gz JMKFZAZGNKSVAY-UHFFFAOYSA-N 0 0 485.565 5.602 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)nc2sc(C)c(C)c2c1=O ZINC000003271357 194258333 /nfs/dbraw/zinc/25/83/33/194258333.db2.gz DKMCGQJTZJWXAA-UHFFFAOYSA-N 0 0 488.944 5.059 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000003271486 194258360 /nfs/dbraw/zinc/25/83/60/194258360.db2.gz XQOAJDLJRCWQIC-UHFFFAOYSA-N 0 0 476.524 5.355 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl ZINC000003268803 194257499 /nfs/dbraw/zinc/25/74/99/194257499.db2.gz NGRBNQCGOUYQHG-UHFFFAOYSA-N 0 0 474.152 6.182 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000003271531 194258292 /nfs/dbraw/zinc/25/82/92/194258292.db2.gz HAJMJIRAMDPJDX-UHFFFAOYSA-N 0 0 460.962 5.129 50 30 JKEARN CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N(CCC#N)c1ccccc1 ZINC000003272595 194258932 /nfs/dbraw/zinc/25/89/32/194258932.db2.gz ZMXQLZVCXSVGBQ-UHFFFAOYSA-N 0 0 494.671 5.239 50 30 JKEARN Cc1ccc(-c2oc(NC(=O)Cc3ccc(Cl)cc3Cl)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000003276769 194260437 /nfs/dbraw/zinc/26/04/37/194260437.db2.gz RSOARHKZKKAUTO-UHFFFAOYSA-N 0 0 475.375 7.590 50 30 JKEARN N#Cc1ccc(CC(C#N)(Cc2ccc(C#N)cc2)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 ZINC000003278300 194261008 /nfs/dbraw/zinc/26/10/08/194261008.db2.gz WKOUXKLFXQEANR-UHFFFAOYSA-N 0 0 499.426 7.107 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSC2=NC(=Cc3ccccc3)C(=O)N2c2ccc(F)cc2)c1C ZINC000003288453 194266019 /nfs/dbraw/zinc/26/60/19/194266019.db2.gz QAMODHYRIRLBKI-LFVJCYFKSA-N 0 0 473.573 5.790 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3F)n1C1CCCC1)CCCC2 ZINC000003304383 194274141 /nfs/dbraw/zinc/27/41/41/194274141.db2.gz HOEVYZSPXQMGKX-UHFFFAOYSA-N 0 0 481.622 5.742 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3F)n1C1CCCC1)CCCCC2 ZINC000003296032 194270290 /nfs/dbraw/zinc/27/02/90/194270290.db2.gz CGGWRFVCXFITEA-UHFFFAOYSA-N 0 0 495.649 6.132 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccccc1Br ZINC000003297048 194270867 /nfs/dbraw/zinc/27/08/67/194270867.db2.gz YVFFGUKTTCTZKJ-UHFFFAOYSA-N 0 0 452.329 5.512 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(Cl)ccc2c1=O ZINC000003320156 194280590 /nfs/dbraw/zinc/28/05/90/194280590.db2.gz DRSHZKXWUJACPL-UHFFFAOYSA-N 0 0 483.018 5.399 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc1 ZINC000003322911 194281608 /nfs/dbraw/zinc/28/16/08/194281608.db2.gz YFERLHAQWKNMRR-UHFFFAOYSA-N 0 0 459.962 5.249 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Br)s1 ZINC000003322961 194281691 /nfs/dbraw/zinc/28/16/91/194281691.db2.gz JACZBQAFTAJMGK-UHFFFAOYSA-N 0 0 484.828 5.496 50 30 JKEARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000003326126 194283101 /nfs/dbraw/zinc/28/31/01/194283101.db2.gz BAMQVPMUKLJSJC-LPYMAVHISA-N 0 0 498.410 5.584 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2F)c1 ZINC000003348508 194294827 /nfs/dbraw/zinc/29/48/27/194294827.db2.gz TZAXPZXMOZVHMY-UHFFFAOYSA-N 0 0 463.925 5.329 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(Cl)ccc(C)c2Cl)nnc1-c1ccc(F)cc1 ZINC000003344442 194292376 /nfs/dbraw/zinc/29/23/76/194292376.db2.gz LRJNOHGMJNMDMH-UHFFFAOYSA-N 0 0 451.354 5.616 50 30 JKEARN Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)Nc1sccc1C#N ZINC000003346035 194293108 /nfs/dbraw/zinc/29/31/08/194293108.db2.gz SVKNNFYRBZMCBQ-UHFFFAOYSA-N 0 0 461.930 5.592 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003358595 194299219 /nfs/dbraw/zinc/29/92/19/194299219.db2.gz ZIYQMTNOUWCZRD-UHFFFAOYSA-N 0 0 480.476 5.052 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)c(Cl)c2)c1C ZINC000003359867 194299656 /nfs/dbraw/zinc/29/96/56/194299656.db2.gz NYUZCERSJCXNNG-UHFFFAOYSA-N 0 0 493.032 6.176 50 30 JKEARN Cc1noc(C)c1CC(C#N)(Cc1c(C)noc1C)c1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000003360461 194300181 /nfs/dbraw/zinc/30/01/81/194300181.db2.gz OXFZDYNIHOEAMC-UHFFFAOYSA-N 0 0 487.412 6.573 50 30 JKEARN COc1ccc2c(c1)c(CC(=O)Oc1ccc(C#N)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000003363706 194301794 /nfs/dbraw/zinc/30/17/94/194301794.db2.gz LEXSPNZSTWLVPD-UHFFFAOYSA-N 0 0 458.901 5.320 50 30 JKEARN C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nc2scc(-c3ccccc3)c2c1=O ZINC000003370781 194305347 /nfs/dbraw/zinc/30/53/47/194305347.db2.gz GYXIERCRYXTYAN-UHFFFAOYSA-N 0 0 462.596 5.815 50 30 JKEARN O=C(/C=C/c1ccc(OC(F)F)cc1)OCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003373010 194306248 /nfs/dbraw/zinc/30/62/48/194306248.db2.gz MJYPDQOKQDWJGQ-ZZXKWVIFSA-N 0 0 483.311 5.521 50 30 JKEARN Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc2c1=O ZINC000003393157 194311734 /nfs/dbraw/zinc/31/17/34/194311734.db2.gz ZAZMWBYFCAVLCF-UHFFFAOYSA-N 0 0 486.622 5.237 50 30 JKEARN C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1cc(=O)n2cc(Br)ccc2n1 ZINC000003406556 194314001 /nfs/dbraw/zinc/31/40/01/194314001.db2.gz MUDZKTUDQHZFRT-UHFFFAOYSA-N 0 0 487.810 5.452 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3Cl)n1C1CCCC1)CCC2 ZINC000003407347 194314364 /nfs/dbraw/zinc/31/43/64/194314364.db2.gz BXFSIQANLDUSAA-UHFFFAOYSA-N 0 0 484.050 5.866 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccc(Cl)cc3)n2)nnc1-c1ccccc1OC ZINC000003410803 194315617 /nfs/dbraw/zinc/31/56/17/194315617.db2.gz ZPGIAYXQLTVUBN-UHFFFAOYSA-N 0 0 455.008 6.209 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)c2c[nH]c3c2cccc3CC)c2ccccc2)nnc1C1CCCCC1 ZINC000003425218 194319835 /nfs/dbraw/zinc/31/98/35/194319835.db2.gz HPAAHCZUFSXDBJ-HHHXNRCGSA-N 0 0 484.669 7.272 50 30 JKEARN N#Cc1ccc(COC(=O)c2ccc(-c3ccc(C(=O)OCc4ccc(C#N)cc4)s3)s2)cc1 ZINC000003458282 194330308 /nfs/dbraw/zinc/33/03/08/194330308.db2.gz GLGGYCBXPITMHZ-UHFFFAOYSA-N 0 0 484.558 5.934 50 30 JKEARN COc1cc(/C=C/C(=O)N(c2nc3ccccc3s2)c2cccc(Cl)c2)ccc1OCC#N ZINC000003431124 194322222 /nfs/dbraw/zinc/32/22/22/194322222.db2.gz TWXHASDEMZMMRW-ZRDIBKRKSA-N 0 0 475.957 6.239 50 30 JKEARN C=CCN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000003431157 194322247 /nfs/dbraw/zinc/32/22/47/194322247.db2.gz QYJNESOYDRSUMI-UHFFFAOYSA-N 0 0 458.967 5.251 50 30 JKEARN Cc1c(=O)c2cccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)c2oc1-c1ccccc1 ZINC000003432313 194322628 /nfs/dbraw/zinc/32/26/28/194322628.db2.gz RIHQJUYGTCCVSV-UHFFFAOYSA-N 0 0 472.884 5.089 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)cc1 ZINC000003445425 194326932 /nfs/dbraw/zinc/32/69/32/194326932.db2.gz CQTFHRKOBAXDRO-UHFFFAOYSA-N 0 0 474.611 5.009 50 30 JKEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccc(Cl)c1 ZINC000003446540 194327178 /nfs/dbraw/zinc/32/71/78/194327178.db2.gz XONAATUEGLXLJM-UHFFFAOYSA-N 0 0 474.973 5.078 50 30 JKEARN C[C@@](C#N)(NC(=O)CSc1cc(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1)C1CC1 ZINC000003446765 194327532 /nfs/dbraw/zinc/32/75/32/194327532.db2.gz ZDXBKQSCGDRXKL-DEOSSOPVSA-N 0 0 498.530 5.406 50 30 JKEARN CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)cc1 ZINC000003421305 194318900 /nfs/dbraw/zinc/31/89/00/194318900.db2.gz HIIBGIFMTGTVPU-UHFFFAOYSA-N 0 0 482.613 5.383 50 30 JKEARN CCCSc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000003629108 194343456 /nfs/dbraw/zinc/34/34/56/194343456.db2.gz UIGGMZDNSGXFFA-HNNXBMFYSA-N 0 0 462.040 5.857 50 30 JKEARN CCCSc1nnc(N2C(=O)C[C@@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)s1 ZINC000003629293 194343515 /nfs/dbraw/zinc/34/35/15/194343515.db2.gz AULFLSLIOCUGPS-LBPRGKRZSA-N 0 0 468.431 5.875 50 30 JKEARN C=CCSc1nnc(N2C(=O)C[C@H](c3ccccc3Cl)C3=C2CC(C)(C)CC3=O)s1 ZINC000003629299 194343577 /nfs/dbraw/zinc/34/35/77/194343577.db2.gz ZNIHHLVEVFAPRD-CQSZACIVSA-N 0 0 460.024 5.633 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(CCC#N)c4)cc3n2)cc1 ZINC000003629578 194343836 /nfs/dbraw/zinc/34/38/36/194343836.db2.gz BUCICBBKWPFCGL-UHFFFAOYSA-N 0 0 465.435 5.132 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)c1C#N ZINC000003629493 194343864 /nfs/dbraw/zinc/34/38/64/194343864.db2.gz DQQIPPBDSHCTEP-UHFFFAOYSA-N 0 0 469.492 5.780 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3cccs3)c2c1=O ZINC000003472663 194331367 /nfs/dbraw/zinc/33/13/67/194331367.db2.gz YRHPCNDHEXEDKH-HNNXBMFYSA-N 0 0 495.651 5.694 50 30 JKEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C#N ZINC000003533864 194335986 /nfs/dbraw/zinc/33/59/86/194335986.db2.gz YEMAFXWOHWEQMX-OAHLLOKOSA-N 0 0 494.498 5.395 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Br)Nc1ccc3ncccc3c12 ZINC000003633709 194344890 /nfs/dbraw/zinc/34/48/90/194344890.db2.gz DXPLTHZZATUHFQ-KWMCUTETSA-N 0 0 481.393 7.064 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Br)Nc1ccc3ncccc3c12 ZINC000003633706 194344960 /nfs/dbraw/zinc/34/49/60/194344960.db2.gz DXPLTHZZATUHFQ-XDBZFTIUSA-N 0 0 481.393 7.064 50 30 JKEARN CCCCCC(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003625415 194343138 /nfs/dbraw/zinc/34/31/38/194343138.db2.gz WGTMMBWOZTTZQE-UHFFFAOYSA-N 0 0 494.628 6.581 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cc(-c3ccccc3)c(O)c(-c3ccccc3)c1)Nc1ccc3ccccc3c12 ZINC000003633845 194345181 /nfs/dbraw/zinc/34/51/81/194345181.db2.gz OWENRACXZWBRER-UUWRZZSWSA-N 0 0 493.606 8.553 50 30 JKEARN C=CCc1cc(/C=N/c2ccccc2C(F)(F)F)ccc1OCc1ccc(Br)cc1 ZINC000003660969 194355024 /nfs/dbraw/zinc/35/50/24/194355024.db2.gz SJUZUNCSPSCBGW-WKULSOCRSA-N 0 0 474.320 7.526 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000003661933 194355677 /nfs/dbraw/zinc/35/56/77/194355677.db2.gz PHEWBTCOERWVJL-SDHSZQHLSA-N 0 0 470.359 6.278 50 30 JKEARN N#Cc1c(/N=C/c2cccc(I)c2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003662565 194355818 /nfs/dbraw/zinc/35/58/18/194355818.db2.gz YVFDHCLBYRUBRE-JVWAILMASA-N 0 0 474.301 6.840 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1)NC1CCCCC1 ZINC000003664011 194356094 /nfs/dbraw/zinc/35/60/94/194356094.db2.gz GAEZELPGTUXSON-BRJLIKDPSA-N 0 0 478.470 6.895 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000003663691 194356109 /nfs/dbraw/zinc/35/61/09/194356109.db2.gz HUGXXZOFHKMQRO-JOCHJYFZSA-N 0 0 496.991 5.035 50 30 JKEARN C=CCOc1c(Br)cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1Br ZINC000003771140 194361210 /nfs/dbraw/zinc/36/12/10/194361210.db2.gz ZVBCKPSBPZJHRL-UHFFFAOYSA-N 0 0 488.172 5.022 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1C#N ZINC000003666814 194357158 /nfs/dbraw/zinc/35/71/58/194357158.db2.gz YBYZIOXQMAEMIM-MFKUBSTISA-N 0 0 469.566 5.736 50 30 JKEARN O=C1SC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(Cl)cc1Cl ZINC000003667225 194357256 /nfs/dbraw/zinc/35/72/56/194357256.db2.gz LCNJPHVTJGNBEY-LHHJGKSTSA-N 0 0 494.568 6.313 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 ZINC000004168572 194382563 /nfs/dbraw/zinc/38/25/63/194382563.db2.gz QALKUNGGFMIWBA-QFIPXVFZSA-N 0 0 451.364 5.364 50 30 JKEARN CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1 ZINC000004045881 194372120 /nfs/dbraw/zinc/37/21/20/194372120.db2.gz ZTMOJQSECDDVNN-UHFFFAOYSA-N 0 0 469.532 6.667 50 30 JKEARN C[C@H](Sc1nc(C(C)(C)C)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1 ZINC000004046349 194372148 /nfs/dbraw/zinc/37/21/48/194372148.db2.gz HJOUYAGZEZVNAE-INIZCTEOSA-N 0 0 494.458 6.800 50 30 JKEARN COc1cccc(/C=N/c2ccc3cc4ccc(/N=C/c5cccc(OC)c5O)cc4nc3c2)c1O ZINC000004045039 194372166 /nfs/dbraw/zinc/37/21/66/194372166.db2.gz CKSMRXQKYGWUBH-RVSCTIAXSA-N 0 0 477.520 6.318 50 30 biogenic,in-vitro JKEARN CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 ZINC000004046372 194372184 /nfs/dbraw/zinc/37/21/84/194372184.db2.gz BEIKXPGWAUZFOI-UHFFFAOYSA-N 0 0 470.425 6.955 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1 ZINC000004047612 194372360 /nfs/dbraw/zinc/37/23/60/194372360.db2.gz QZGXPDVTQHHTCZ-QMTYFTJSSA-N 0 0 465.380 6.982 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000004047859 194372418 /nfs/dbraw/zinc/37/24/18/194372418.db2.gz WZIDIYBPIAROLK-YKGWIAGDSA-N 0 0 467.613 6.521 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000004048064 194372672 /nfs/dbraw/zinc/37/26/72/194372672.db2.gz XERYSQRSGASDII-DXPJPUQTSA-N 0 0 465.380 6.982 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000004048061 194372717 /nfs/dbraw/zinc/37/27/17/194372717.db2.gz XGPYNBRLHXTBEX-PBBNMVCDSA-N 0 0 454.570 6.464 50 30 JKEARN O=[N+]([O-])c1ccc(N=NCc2cc(Cl)c(OCc3ccc(F)cc3)c(Br)c2)nc1 ZINC000004048023 194372761 /nfs/dbraw/zinc/37/27/61/194372761.db2.gz HTLCIMYFCZVHPA-PGGKNCGUSA-N 0 0 479.693 5.570 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004061882 194373721 /nfs/dbraw/zinc/37/37/21/194373721.db2.gz GPLVHYRROOCLFI-SANMLTNESA-N 0 0 481.633 5.964 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)cc1 ZINC000004065005 194373971 /nfs/dbraw/zinc/37/39/71/194373971.db2.gz OYTYIPZCTOOVHO-DNOBIOAJSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)cc1 ZINC000004065010 194374014 /nfs/dbraw/zinc/37/40/14/194374014.db2.gz OYTYIPZCTOOVHO-XRHLQHRESA-N 0 0 456.542 5.692 50 30 JKEARN O=[N+]([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 ZINC000004064208 194374025 /nfs/dbraw/zinc/37/40/25/194374025.db2.gz HUMZIHRGGCUWNY-AJBULDERSA-N 0 0 477.951 8.124 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCCC ZINC000004065066 194374048 /nfs/dbraw/zinc/37/40/48/194374048.db2.gz NSAXGXMHIDMEEE-ZBLYBZFDSA-N 0 0 459.586 5.790 50 30 JKEARN CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004065128 194374063 /nfs/dbraw/zinc/37/40/63/194374063.db2.gz MKAKNNQSPBLZHN-AFJIDDCJSA-N 0 0 473.016 7.498 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000004067274 194374459 /nfs/dbraw/zinc/37/44/59/194374459.db2.gz SGFNEAHMFXEBQJ-AREMUKBSSA-N 0 0 491.584 5.017 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004066096 194374511 /nfs/dbraw/zinc/37/45/11/194374511.db2.gz QCUZJGZPXOHHCN-XMMPIXPASA-N 0 0 455.595 5.049 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004067127 194374514 /nfs/dbraw/zinc/37/45/14/194374514.db2.gz RAIKCPKTDDQLPO-AFMDSPMNSA-N 0 0 480.004 6.054 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004066959 194374570 /nfs/dbraw/zinc/37/45/70/194374570.db2.gz UIUNCPPPQSXNRA-YZNIXAGQSA-N 0 0 477.604 6.354 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)N2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004066752 194374616 /nfs/dbraw/zinc/37/46/16/194374616.db2.gz HMHRLZCEKAQIIO-RUZDIDTESA-N 0 0 450.623 5.482 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004067775 194374781 /nfs/dbraw/zinc/37/47/81/194374781.db2.gz QGAXBNIKXDSXNP-HRFSGMKKSA-N 0 0 494.031 6.300 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000004067609 194374800 /nfs/dbraw/zinc/37/48/00/194374800.db2.gz YHXXEMIEICJDJD-CLOONOSVSA-N 0 0 465.977 5.663 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2 ZINC000004078065 194375413 /nfs/dbraw/zinc/37/54/13/194375413.db2.gz BZQIHFFZGNWTKN-LMKMVOKYSA-N 0 0 469.799 7.626 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3ccccc3)C4)ccc21 ZINC000004080922 194375711 /nfs/dbraw/zinc/37/57/11/194375711.db2.gz ZTUGZTSDLGUPSJ-NHRFMIRVSA-N 0 0 483.615 7.794 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1OC ZINC000004081728 194375713 /nfs/dbraw/zinc/37/57/13/194375713.db2.gz FDZNRUBWUYUDNE-RKOGDMNLSA-N 0 0 495.406 6.990 50 30 JKEARN CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 ZINC000004080330 194375759 /nfs/dbraw/zinc/37/57/59/194375759.db2.gz CCNZIOUKGHPZEF-IIMAJNMQSA-N 0 0 468.597 6.854 50 30 JKEARN CCn1c2ccccc2c2cc([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3ccccc3)C4)ccc21 ZINC000004080913 194375762 /nfs/dbraw/zinc/37/57/62/194375762.db2.gz ZTUGZTSDLGUPSJ-PVAZPRTOSA-N 0 0 483.615 7.794 50 30 JKEARN CCn1c2ccccc2c2cc([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3)C4)ccc21 ZINC000004080895 194375772 /nfs/dbraw/zinc/37/57/72/194375772.db2.gz ZTUGZTSDLGUPSJ-FLASPHMUSA-N 0 0 483.615 7.794 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)c(Br)c2)cc1 ZINC000004081900 194375774 /nfs/dbraw/zinc/37/57/74/194375774.db2.gz FMNJHPVEJVEDJB-MRDQGFSESA-N 0 0 493.376 6.576 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3)C4)ccc21 ZINC000004080902 194375816 /nfs/dbraw/zinc/37/58/16/194375816.db2.gz ZTUGZTSDLGUPSJ-WYOOIXGGSA-N 0 0 483.615 7.794 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1OC ZINC000004081724 194375853 /nfs/dbraw/zinc/37/58/53/194375853.db2.gz FDZNRUBWUYUDNE-CHAGWJKLSA-N 0 0 495.406 6.990 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1 ZINC000004081920 194375971 /nfs/dbraw/zinc/37/59/71/194375971.db2.gz KPACNFFWOQBDGQ-HFJWLAOPSA-N 0 0 480.486 6.573 50 30 JKEARN O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2 ZINC000004082282 194375997 /nfs/dbraw/zinc/37/59/97/194375997.db2.gz XMTWKOCZPKKSJD-BNHRFMORSA-N 0 0 486.571 7.062 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1N2 ZINC000004082000 194376015 /nfs/dbraw/zinc/37/60/15/194376015.db2.gz RNRGBZHBFSLLLG-ZOYWYXQUSA-N 0 0 472.588 7.245 50 30 JKEARN O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccc(C(F)(F)F)c1)Nc1ccccc1N2 ZINC000004086231 194376218 /nfs/dbraw/zinc/37/62/18/194376218.db2.gz GNSHTVDEXCMNSE-IVCQMTBJSA-N 0 0 468.906 7.338 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)c(Cl)c2)cc1OC ZINC000004083655 194376229 /nfs/dbraw/zinc/37/62/29/194376229.db2.gz HYNFUZRDUBKOIQ-CBZJRKILSA-N 0 0 495.406 6.990 50 30 JKEARN COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br ZINC000004083635 194376254 /nfs/dbraw/zinc/37/62/54/194376254.db2.gz QDWGLKMMHDPQHN-XMMPIXPASA-N 0 0 485.422 6.305 50 30 JKEARN O=[N+]([O-])c1ccc(N=NCc2cc(Br)c(Sc3ccc(Cl)cc3)o2)nc1 ZINC000004083821 194376312 /nfs/dbraw/zinc/37/63/12/194376312.db2.gz CGICQPHYZHTRMD-AWQFTUOYSA-N 0 0 453.705 5.596 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2cccc(C)c2)c1 ZINC000004088822 194376486 /nfs/dbraw/zinc/37/64/86/194376486.db2.gz MXTVMEPSZJVYEA-SMTACHQSSA-N 0 0 478.042 7.136 50 30 JKEARN Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000004091891 194376797 /nfs/dbraw/zinc/37/67/97/194376797.db2.gz DMVBKZOFEZQCEQ-UHFFFAOYSA-N 0 0 458.517 6.007 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3cccc(C(C)=O)c3)N(C3CCCCC3)C1=O)S2 ZINC000004109240 194378572 /nfs/dbraw/zinc/37/85/72/194378572.db2.gz JDQWHKSITBXRAX-SCMILFJUSA-N 0 0 493.654 6.205 50 30 JKEARN CC(=O)c1cccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)c1 ZINC000004109164 194378611 /nfs/dbraw/zinc/37/86/11/194378611.db2.gz YIOPHVZJSIOPAU-SLJQUXCSSA-N 0 0 473.579 5.774 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc3ncccc23)N(c2ccc(O)cc2)C1=O ZINC000004109170 194378655 /nfs/dbraw/zinc/37/86/55/194378655.db2.gz GLQPPFAZSIBXFP-CNPBBGJZSA-N 0 0 482.590 6.119 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(O)cc3)C1=O)S2 ZINC000004109283 194378661 /nfs/dbraw/zinc/37/86/61/194378661.db2.gz RRBOLQXICNOJJC-SCMILFJUSA-N 0 0 489.622 6.196 50 30 JKEARN S=C(N=NCc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)Nc1ccccc1 ZINC000004136714 194380747 /nfs/dbraw/zinc/38/07/47/194380747.db2.gz SOSIHVMELNSVJR-HEWHHCIISA-N 0 0 475.621 6.774 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000004133537 194380755 /nfs/dbraw/zinc/38/07/55/194380755.db2.gz LTBMZJKQYSXAPG-QFIPXVFZSA-N 0 0 480.952 5.194 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Br)c2)c1 ZINC000004133502 194380911 /nfs/dbraw/zinc/38/09/11/194380911.db2.gz UGSMEWWJXHUCIG-JOCHJYFZSA-N 0 0 480.406 5.395 50 30 JKEARN CCOc1cc(CN=NC(=S)Nc2ccccc2)ccc1OCc1c(F)cccc1Cl ZINC000004136701 194380915 /nfs/dbraw/zinc/38/09/15/194380915.db2.gz RRAFKZSVQSHSGD-VULFUBBASA-N 0 0 457.958 6.189 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000004177979 194383100 /nfs/dbraw/zinc/38/31/00/194383100.db2.gz QAANDYPHGAULJT-XHCCPWGMSA-N 0 0 450.494 6.087 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000004209406 194384613 /nfs/dbraw/zinc/38/46/13/194384613.db2.gz GWAAXRACRJIFMA-AFUMVMLFSA-N 0 0 484.986 5.395 50 30 JKEARN C=CCN1C2=C(C(=O)N(c3ccc(C)cc3)C2)[C@@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000004239926 194385895 /nfs/dbraw/zinc/38/58/95/194385895.db2.gz DVNANVBXIYRCEO-HHHXNRCGSA-N 0 0 465.553 5.127 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004179997 194383212 /nfs/dbraw/zinc/38/32/12/194383212.db2.gz VCMGVYBZFHQPJD-MZJWZYIUSA-N 0 0 490.541 5.183 50 30 JKEARN O=S(=O)(N=C(Nc1cccc2ccccc21)c1ccccc1)c1ccc(Br)cc1 ZINC000004509423 194391235 /nfs/dbraw/zinc/39/12/35/194391235.db2.gz GUXYDVMUCUVUCN-UHFFFAOYSA-N 0 0 465.372 5.850 50 30 JKEARN COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000004547589 194391970 /nfs/dbraw/zinc/39/19/70/194391970.db2.gz RLYHEBIPCLWGLE-KOJZRSEWSA-N 0 0 485.580 5.273 50 30 JKEARN CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000004637207 194392897 /nfs/dbraw/zinc/39/28/97/194392897.db2.gz OKNRQGVOSVGBKJ-IBVKSMDESA-N 0 0 470.519 5.965 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000004635648 194392900 /nfs/dbraw/zinc/39/29/00/194392900.db2.gz SDCUHIQYUYMYGL-JOCHJYFZSA-N 0 0 456.920 5.861 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000004637466 194393164 /nfs/dbraw/zinc/39/31/64/194393164.db2.gz SDTADRFGPVUFCS-IBVKSMDESA-N 0 0 453.517 5.221 50 30 JKEARN CCn1c2ccccc2c2cc(/C=C3\CC/C(=C\c4ccc5c(c4)c4ccccc4n5CC)C3=O)ccc21 ZINC000004762423 194396229 /nfs/dbraw/zinc/39/62/29/194396229.db2.gz DXGGZDYIIPWTRO-FQHZWJPGSA-N 0 0 494.638 8.772 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(c3ccc(Cl)cc3)CC2)c1CCC(C)C ZINC000005354728 194404920 /nfs/dbraw/zinc/40/49/20/194404920.db2.gz BWGGAGYQCASXLP-UHFFFAOYSA-N 0 0 472.036 6.236 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005928480 194408865 /nfs/dbraw/zinc/40/88/65/194408865.db2.gz UTMSPPGDJZVGCW-HSZRJFAPSA-N 0 0 480.699 6.665 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000006077219 194411699 /nfs/dbraw/zinc/41/16/99/194411699.db2.gz DAOCQVBZZXEANP-AREMUKBSSA-N 0 0 491.418 7.446 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccc(I)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000004889546 194401276 /nfs/dbraw/zinc/40/12/76/194401276.db2.gz QSBUXPUMIULNRH-UHFFFAOYSA-N 0 0 494.369 5.777 50 30 JKEARN C=CCn1c(-c2ccccc2)c(-c2ccccc2)nc1S(=O)(=O)Cc1c(Cl)cccc1Cl ZINC000006181441 194418446 /nfs/dbraw/zinc/41/84/46/194418446.db2.gz GCXHRLWSDVHLPH-UHFFFAOYSA-N 0 0 483.420 6.684 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000006197061 194420454 /nfs/dbraw/zinc/42/04/54/194420454.db2.gz MECLGBRZOKGECQ-UKPGIYTDSA-N 0 0 490.559 6.236 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000006196506 194420537 /nfs/dbraw/zinc/42/05/37/194420537.db2.gz LKEAAAZPVPTALR-SANMLTNESA-N 0 0 490.600 5.345 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000006378643 194425030 /nfs/dbraw/zinc/42/50/30/194425030.db2.gz VDGSQDPZCKFIDF-JLPGSUDCSA-N 0 0 488.609 5.955 50 30 JKEARN Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N ZINC000006443367 194426303 /nfs/dbraw/zinc/42/63/03/194426303.db2.gz LNNHWGPOYGAIMO-FQEVSTJZSA-N 0 0 481.596 7.163 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)Nc3c(C)cccc3C)c2C#N)cc1 ZINC000006443373 194426399 /nfs/dbraw/zinc/42/63/99/194426399.db2.gz RQYGRLDNRMHPHR-NRFANRHFSA-N 0 0 493.632 7.032 50 30 JKEARN COc1c2c(cc(CCN(C)C(=O)Nc3ccccc3)c1/C=C/C(=O)c1ccccc1)OCO2 ZINC000006287727 194423495 /nfs/dbraw/zinc/42/34/95/194423495.db2.gz WMDZCSYCSDPRQD-BUHFOSPRSA-N 0 0 458.514 5.026 50 30 biogenic JKEARN COc1ccc(-c2oc(NC(=O)c3cccc4ccccc43)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000006304139 194424577 /nfs/dbraw/zinc/42/45/77/194424577.db2.gz NIDIRQARVDOBLM-UHFFFAOYSA-N 0 0 474.516 6.908 50 30 JKEARN CCCCCCOc1ccc(/C(CCC/C(=N/O)c2ccc(OCCCCCC)cc2)=N/O)cc1 ZINC000006471951 194428171 /nfs/dbraw/zinc/42/81/71/194428171.db2.gz XBKWCUGGYSPRAN-OAZKENCHSA-N 0 0 482.665 7.832 50 30 JKEARN O=C(/C=C/c1ccccc1)Nc1cccc(/C=C/C(=O)c2cccc(NC(=O)/C=C/c3ccccc3)c2)c1 ZINC000008386125 194439428 /nfs/dbraw/zinc/43/94/28/194439428.db2.gz IRTGHUUUCOCTNB-PNAPYWFZSA-N 0 0 498.582 6.887 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1c1ccccc1C ZINC000008396129 194440112 /nfs/dbraw/zinc/44/01/12/194440112.db2.gz JKWLDNRUMQCUOH-DADJGAKYSA-N 0 0 495.560 7.280 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000008415310 194443126 /nfs/dbraw/zinc/44/31/26/194443126.db2.gz UMUJQLOLXINPQS-PPHZAIPVSA-N 0 0 453.517 5.221 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000008414891 194443209 /nfs/dbraw/zinc/44/32/09/194443209.db2.gz CIQFOLJJJDAKOJ-PPHZAIPVSA-N 0 0 486.974 6.479 50 30 JKEARN CCCCCCCCCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425695 194443374 /nfs/dbraw/zinc/44/33/74/194443374.db2.gz GZHSRNIKEUILEO-UHFFFAOYSA-N 0 0 470.683 5.679 50 30 JKEARN O=c1c2ccccc2nc(Sc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)o2)n1-c1ccccc1 ZINC000008442331 194449066 /nfs/dbraw/zinc/44/90/66/194449066.db2.gz JITZWFUCMVQDRL-WGOQTCKBSA-N 0 0 483.509 5.484 50 30 JKEARN Clc1ccc2nc(N=NCc3cc4c(cc3Br)OCCO4)nc(-c3ccccc3)c2c1 ZINC000008435138 194446383 /nfs/dbraw/zinc/44/63/83/194446383.db2.gz UZGPSEDBPLCYPV-LGJNPRDNSA-N 0 0 495.764 5.930 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4cc(C)ccc4C)N(CC)C3=O)o2)cc1 ZINC000008452667 194451813 /nfs/dbraw/zinc/45/18/13/194451813.db2.gz NOPCOHDELUMULK-VEDQWSTJSA-N 0 0 474.582 6.364 50 30 JKEARN N#Cc1c(SCC[S@](=O)Cc2ccc(Cl)cc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000009129265 194558254 /nfs/dbraw/zinc/55/82/54/194558254.db2.gz VVALVTJXLINZBJ-JGCGQSQUSA-N 0 0 495.094 7.043 50 30 JKEARN N#Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c(F)c1 ZINC000009190389 194585847 /nfs/dbraw/zinc/58/58/47/194585847.db2.gz JSVIZQZAHWQZGP-UHFFFAOYSA-N 0 0 468.872 5.425 50 30 JKEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)Nc2ccccc2C#N)c1 ZINC000009139514 194564112 /nfs/dbraw/zinc/56/41/12/194564112.db2.gz YWDIJHQGZUARGY-UHFFFAOYSA-N 0 0 454.939 5.071 50 30 JKEARN COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)ccc1OCc1ccccc1C#N ZINC000009233861 194619786 /nfs/dbraw/zinc/61/97/86/194619786.db2.gz GIAQLSCKORHWOM-AFUMVMLFSA-N 0 0 486.618 6.169 50 30 JKEARN Cc1cccc(NC(=O)c2c(C)cc(C)nc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000009250114 194632371 /nfs/dbraw/zinc/63/23/71/194632371.db2.gz SEAKWQOFJJIRHY-UHFFFAOYSA-N 0 0 490.654 5.802 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Cl)cc1Cl ZINC000009305001 194676717 /nfs/dbraw/zinc/67/67/17/194676717.db2.gz PNQYFYWCWRHOFR-UHFFFAOYSA-N 0 0 492.457 5.815 50 30 JKEARN CC[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)Nc1cc(C)on1 ZINC000009601950 194804741 /nfs/dbraw/zinc/80/47/41/194804741.db2.gz FCMRLGFCMQLCJU-AWEZNQCLSA-N 0 0 452.483 5.506 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccco1)CC2 ZINC000009632590 194831695 /nfs/dbraw/zinc/83/16/95/194831695.db2.gz RTMKVBVMBBLQRQ-FOWTUZBSSA-N 0 0 483.911 5.635 50 30 JKEARN CCc1cccc(CC)c1-n1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccnc1 ZINC000009632671 194831898 /nfs/dbraw/zinc/83/18/98/194831898.db2.gz HRYRBMYRQAMLRR-UHFFFAOYSA-N 0 0 474.615 5.118 50 30 JKEARN Cc1c(/N=C/c2cccc(OCCOc3ccc(C)c(C)c3)c2)c(=O)n(-c2ccccc2)n1C ZINC000009635703 194839032 /nfs/dbraw/zinc/83/90/32/194839032.db2.gz OTQLFHZMGIVTIU-VUTHCHCSSA-N 0 0 455.558 5.310 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3c(=O)n1-c1ccccc1)CCCCC2 ZINC000009634260 194835692 /nfs/dbraw/zinc/83/56/92/194835692.db2.gz OXKOCSLNADZZRN-UHFFFAOYSA-N 0 0 486.622 5.319 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000009666595 194866340 /nfs/dbraw/zinc/86/63/40/194866340.db2.gz QHWQEVCHRZXICE-UHFFFAOYSA-N 0 0 494.407 5.903 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2ccccc2)SC1=S ZINC000009659436 194854600 /nfs/dbraw/zinc/85/46/00/194854600.db2.gz YLPKREWLNZDUEX-RGEXLXHISA-N 0 0 476.417 5.294 50 30 JKEARN CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727963 194925451 /nfs/dbraw/zinc/92/54/51/194925451.db2.gz JWOGDYIVTVTJSD-MRXNPFEDSA-N 0 0 465.648 5.210 50 30 JKEARN C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 ZINC000009713687 194908894 /nfs/dbraw/zinc/90/88/94/194908894.db2.gz GPIRECNIQXGMMD-QRWLVFNGSA-N 0 0 466.998 5.347 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000009720399 194916694 /nfs/dbraw/zinc/91/66/94/194916694.db2.gz AWUYZSZYMUZGHY-UHFFFAOYSA-N 0 0 466.406 6.999 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)NC3CCCCC3)n2)cc1 ZINC000009761302 194946436 /nfs/dbraw/zinc/94/64/36/194946436.db2.gz PJLWVSBLXDTBSY-UHFFFAOYSA-N 0 0 487.625 5.845 50 30 JKEARN CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C ZINC000009789242 194964989 /nfs/dbraw/zinc/96/49/89/194964989.db2.gz QPWZTRHMYQXRPV-CQSZACIVSA-N 0 0 455.609 5.188 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3nccs3)n2)cc1 ZINC000009908151 195019237 /nfs/dbraw/zinc/01/92/37/195019237.db2.gz OPRILZFBZCDBIF-UHFFFAOYSA-N 0 0 488.594 5.492 50 30 JKEARN N#Cc1ccc(CSc2ccccc2C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 ZINC000009958485 195037669 /nfs/dbraw/zinc/03/76/69/195037669.db2.gz QHEHZAFREWSEPG-UHFFFAOYSA-N 0 0 487.606 5.156 50 30 JKEARN COc1cccc(-c2nc(CSc3nc(C)cc(C(F)(F)F)c3C#N)cs2)c1OC ZINC000012608184 195052865 /nfs/dbraw/zinc/05/28/65/195052865.db2.gz GOBVTHQEBSMTRU-UHFFFAOYSA-N 0 0 451.495 5.714 50 30 JKEARN CCCCCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000012616556 195055256 /nfs/dbraw/zinc/05/52/56/195055256.db2.gz GSHKDWSHZQKFIW-UHFFFAOYSA-N 0 0 482.053 6.218 50 30 JKEARN COc1cccc(/C=C2\C[C@H](C)Cc3c2nc2ccccc2c3C(=O)Nc2ccc(C#N)cc2)c1OC ZINC000012596112 195043544 /nfs/dbraw/zinc/04/35/44/195043544.db2.gz UUIFTTMWPPOQGP-WXNAFCGMSA-N 0 0 489.575 6.499 50 30 JKEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000012641697 195071450 /nfs/dbraw/zinc/07/14/50/195071450.db2.gz QWAMNCVAANZPLI-OAQYLSRUSA-N 0 0 453.947 5.231 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccc(F)cc1)[C@@H]2c1ccc(F)cc1 ZINC000012652088 195076336 /nfs/dbraw/zinc/07/63/36/195076336.db2.gz YHTMGTMIUGVBGD-MUUNZHRXSA-N 0 0 487.550 6.220 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1 ZINC000012652200 195076401 /nfs/dbraw/zinc/07/64/01/195076401.db2.gz VKEWOQQUDFPETM-SANMLTNESA-N 0 0 458.945 6.169 50 30 JKEARN CCOc1cc(/C=N/n2c(=O)c3ccccc3nc2C(C)C)ccc1OC(=O)c1ccc(OC)cc1 ZINC000012628051 195060676 /nfs/dbraw/zinc/06/06/76/195060676.db2.gz LHWWJYMAUKXNHF-STBIYBPSSA-N 0 0 485.540 5.029 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3ccc(F)cc3)sc3c2CCCC3)cc1 ZINC000012628994 195061279 /nfs/dbraw/zinc/06/12/79/195061279.db2.gz LETHXIPEWCBXHA-JFLMPSFJSA-N 0 0 450.535 5.946 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000012628896 195061288 /nfs/dbraw/zinc/06/12/88/195061288.db2.gz DPIDSSBWTBUJTQ-PNJMJVHGSA-N 0 0 461.562 5.419 50 30 JKEARN O=C(Cc1cccs1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000012652453 195076814 /nfs/dbraw/zinc/07/68/14/195076814.db2.gz COMVISFDKXTOIF-CRYYWNKWSA-N 0 0 470.550 6.077 50 30 JKEARN COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000012652469 195076818 /nfs/dbraw/zinc/07/68/18/195076818.db2.gz XPLWTFSJSCXAMC-OLILMLBXSA-N 0 0 466.537 6.455 50 30 JKEARN O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000012630353 195062405 /nfs/dbraw/zinc/06/24/05/195062405.db2.gz ZQLDRCPZAKGKNQ-BKUYFWCQSA-N 0 0 499.817 6.573 50 30 JKEARN O=C(Cc1cccs1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000012652466 195076861 /nfs/dbraw/zinc/07/68/61/195076861.db2.gz COMVISFDKXTOIF-CBZJRKILSA-N 0 0 470.550 6.077 50 30 JKEARN Cc1ccc(-n2c(SCCC(=O)Nc3sccc3C#N)nnc2-c2ccccc2F)cc1 ZINC000012631708 195064176 /nfs/dbraw/zinc/06/41/76/195064176.db2.gz VSVDVFNLLZJBOL-UHFFFAOYSA-N 0 0 463.563 5.436 50 30 JKEARN Cc1cccc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)nc21 ZINC000012634228 195065841 /nfs/dbraw/zinc/06/58/41/195065841.db2.gz KBKPGUGRKZPKJJ-NRFANRHFSA-N 0 0 460.942 6.041 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000012652894 195077004 /nfs/dbraw/zinc/07/70/04/195077004.db2.gz MMGWGTGMRKNQFU-AREMUKBSSA-N 0 0 464.562 5.265 50 30 JKEARN C=CCN(Cc1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000012684447 195085601 /nfs/dbraw/zinc/08/56/01/195085601.db2.gz AGQDDOAUHMCRIG-UHFFFAOYSA-N 0 0 474.504 5.335 50 30 JKEARN C=CCN(Cc1ccc(Cl)s1)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1 ZINC000012692608 195089057 /nfs/dbraw/zinc/08/90/57/195089057.db2.gz VZVHKYRVNJLAGE-FMIVXFBMSA-N 0 0 458.008 5.771 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@@](C)(CC[C@@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000012658328 195078635 /nfs/dbraw/zinc/07/86/35/195078635.db2.gz PNXIHWXLABLWJD-KMKDQQTRSA-N 0 0 482.705 6.421 50 30 biogenic,in-vitro JKEARN CC(=O)N(c1nc(/C=C2\COc3ccc(Br)cc3C2=O)cs1)c1ccccc1F ZINC000012729811 195098484 /nfs/dbraw/zinc/09/84/84/195098484.db2.gz UCSLDSJXZBNBFY-MDWZMJQESA-N 0 0 473.323 5.388 50 30 JKEARN N#Cc1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000012778075 195122413 /nfs/dbraw/zinc/12/24/13/195122413.db2.gz AGEJSCQDPZETDW-IBGZPJMESA-N 0 0 468.376 5.270 50 30 JKEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN2CCC(c3nc4ccccc4o3)CC2)c1C#N ZINC000012789219 195130423 /nfs/dbraw/zinc/13/04/23/195130423.db2.gz ASMSLVZVXCMTST-UHFFFAOYSA-N 0 0 471.536 5.064 50 30 JKEARN C[C@H]1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)c2ccccc2S1 ZINC000012801647 195139634 /nfs/dbraw/zinc/13/96/34/195139634.db2.gz ZVCMQQGQGQJBLV-SFHVURJKSA-N 0 0 498.633 5.267 50 30 JKEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccs2)n1Cc1ccccc1 ZINC000012817703 195147722 /nfs/dbraw/zinc/14/77/22/195147722.db2.gz QEEQDMAAUSYPLS-UHFFFAOYSA-N 0 0 481.628 5.039 50 30 JKEARN CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[C@@H](C(C)(C)C)CC2 ZINC000012859841 195158966 /nfs/dbraw/zinc/15/89/66/195158966.db2.gz RCOCZFFUZDJSKW-HNNXBMFYSA-N 0 0 456.633 5.447 50 30 JKEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=S)Nc4ccccc4)CC3)nc(-c3ccco3)c2CS1 ZINC000020828853 195229733 /nfs/dbraw/zinc/22/97/33/195229733.db2.gz FQKNKCHKXYJWES-UHFFFAOYSA-N 0 0 489.670 5.300 50 30 JKEARN N#Cc1c2c(c(NCCc3ccccc3)nc1NC1CCCCC1)CN(Cc1ccccc1)CC2 ZINC000020791038 195225421 /nfs/dbraw/zinc/22/54/21/195225421.db2.gz BUQRJGIPPDODNQ-UHFFFAOYSA-N 0 0 465.645 5.911 50 30 JKEARN Cc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(C)n1-c1ccc(F)cc1 ZINC000059315982 195397573 /nfs/dbraw/zinc/39/75/73/195397573.db2.gz SRARSAHEVPHOPE-PMERELPUSA-N 0 0 464.584 7.696 50 30 JKEARN FC(F)(F)C(=C(NC(=S)n1cnc2ccccc21)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000059824107 195412325 /nfs/dbraw/zinc/41/23/25/195412325.db2.gz CWSVYBBCCUFGIZ-UHFFFAOYSA-N 0 0 457.268 5.335 50 30 JKEARN Cc1ccc(Sc2ccc(/C=C3\C(=O)c4ccccc4O[C@@H]3c3ccccc3)cc2[N+](=O)[O-])cc1 ZINC000059882610 195413471 /nfs/dbraw/zinc/41/34/71/195413471.db2.gz XROAZZDOYVLMMS-DPJFAKJTSA-N 0 0 479.557 7.454 50 30 JKEARN N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N ZINC000095681659 129919121 /nfs/dbraw/zinc/91/91/21/129919121.db2.gz BQBPZGPUHIVSAM-UHFFFAOYSA-N 0 0 452.092 5.116 50 30 JKEARN FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I ZINC000095681777 129919227 /nfs/dbraw/zinc/91/92/27/129919227.db2.gz OUFXTVSYOAPUKM-UHFFFAOYSA-N 0 0 495.951 5.753 50 30 JKEARN CCCCCCCCN1C(=O)c2cccc3c(/N=N\c4ccc(N(CC)CC)cc4)ccc(c32)C1=O ZINC000095742944 129920753 /nfs/dbraw/zinc/92/07/53/129920753.db2.gz KHKYRYZNBXOMTD-MVJHLKBCSA-N 0 0 484.644 8.058 50 30 JKEARN N#Cc1cccc([C@@H](CC(=O)N2CCCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1Cl ZINC000096292496 130045220 /nfs/dbraw/zinc/04/52/20/130045220.db2.gz WYDXNWQKSNBSON-RUZDIDTESA-N 0 0 485.990 6.498 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\OCc2nc3ccccc3c(-c3ccccc3)c2C1=O ZINC000096319353 130064229 /nfs/dbraw/zinc/06/42/29/130064229.db2.gz XVXDHGFCWUURCL-QFEZKATASA-N 0 0 453.494 5.682 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4F)nn32)cc1OC ZINC000096319742 130064577 /nfs/dbraw/zinc/06/45/77/130064577.db2.gz NWQAENFCTTXOJJ-HSZRJFAPSA-N 0 0 494.592 5.385 50 30 JKEARN O=C(Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)C(F)(F)C(F)(F)F ZINC000096321955 130065224 /nfs/dbraw/zinc/06/52/24/130065224.db2.gz UNVRESUUJFOWIQ-UHFFFAOYSA-N 0 0 451.161 5.344 50 30 JKEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000096346565 130073995 /nfs/dbraw/zinc/07/39/95/130073995.db2.gz MAKRYRMXVIVMDF-CLJLJLNGSA-N 0 0 460.581 5.729 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3nnc(-c4occc4C)o3)n2)cc1 ZINC000096345946 130074050 /nfs/dbraw/zinc/07/40/50/130074050.db2.gz KNLSYMWLSDBCOO-UHFFFAOYSA-N 0 0 472.448 5.891 50 30 JKEARN COc1cc(/C=C\C(=O)c2ccc(Br)cc2)ccc1OCc1cccc(C(F)(F)F)c1 ZINC000096447100 130081244 /nfs/dbraw/zinc/08/12/44/130081244.db2.gz RDRJCAFKTCCZPN-WZUFQYTHSA-N 0 0 491.303 6.952 50 30 JKEARN CC(=O)N(c1nc(/C=C2/COc3ccc(Br)cc3C2=O)cs1)c1ccccc1F ZINC000096448543 130082018 /nfs/dbraw/zinc/08/20/18/130082018.db2.gz UCSLDSJXZBNBFY-JYRVWZFOSA-N 0 0 473.323 5.388 50 30 JKEARN N#Cc1cccc(C(=O)N2CCCN(C3=Nc4ccc(C(F)(F)F)cc4Oc4ccccc43)CC2)c1 ZINC000096503384 130110329 /nfs/dbraw/zinc/11/03/29/130110329.db2.gz LHQGOQBOXRTUSD-UHFFFAOYSA-N 0 0 490.485 5.609 50 30 JKEARN O=c1c(=Nc2ccccc2)c2c(c1=Nc1ccccc1)=C(Nc1ccccc1)C(=O)C=2Nc1ccccc1 ZINC000102266295 130117975 /nfs/dbraw/zinc/11/79/75/130117975.db2.gz FRTLBFOJFRFGTC-NUTXHEFWSA-N 0 0 494.554 6.475 50 30 JKEARN Cc1cccc(C(C)C)c1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102299960 130118769 /nfs/dbraw/zinc/11/87/69/130118769.db2.gz PFTXEIWGBUZSCG-VRCNQZMNSA-N 0 0 481.548 5.436 50 30 JKEARN Cc1cccc(C(C)C)c1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102299957 130118800 /nfs/dbraw/zinc/11/88/00/130118800.db2.gz PFTXEIWGBUZSCG-JIFMGABTSA-N 0 0 481.548 5.436 50 30 JKEARN Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102299930 130118925 /nfs/dbraw/zinc/11/89/25/130118925.db2.gz FTTKFDCSVAEVNL-NRDPXKIFSA-N 0 0 495.575 5.611 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)c(C)c1 ZINC000102431054 130129956 /nfs/dbraw/zinc/12/99/56/130129956.db2.gz CAAIJHGBUNHTFG-MOBKVPTQSA-N 0 0 483.351 5.327 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102482641 130135938 /nfs/dbraw/zinc/13/59/38/130135938.db2.gz XITLMJWMCNLEFB-OBVHCKHUSA-N 0 0 490.537 5.150 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1=C(O)C=Cc1ccccc1 ZINC000102483899 130137435 /nfs/dbraw/zinc/13/74/35/130137435.db2.gz RRLJZVLUYBNDGA-NDNCKPOYSA-N 0 0 467.418 6.027 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102484910 130139065 /nfs/dbraw/zinc/13/90/65/130139065.db2.gz ZVBVQXCBWYNHEI-SBXHHDGASA-N 0 0 456.542 5.010 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000102488042 130142120 /nfs/dbraw/zinc/14/21/20/130142120.db2.gz MLHCATKMDVZLPA-DFXXOVSGSA-N 0 0 490.559 5.591 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000102490086 130143913 /nfs/dbraw/zinc/14/39/13/130143913.db2.gz YAAAJCVYGKUIJT-AYWGPLOBSA-N 0 0 470.550 5.630 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102491660 130145728 /nfs/dbraw/zinc/14/57/28/130145728.db2.gz CAKIAZIEMFVTQC-OTQMSCLFSA-N 0 0 473.525 5.014 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccccc2Cl)cc1 ZINC000102492333 130146559 /nfs/dbraw/zinc/14/65/59/130146559.db2.gz UYVZLTUJEGEYBB-MRJHHRETSA-N 0 0 460.942 5.884 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccccc2Cl)cc1 ZINC000102492347 130146630 /nfs/dbraw/zinc/14/66/30/130146630.db2.gz UYVZLTUJEGEYBB-JBCNATCCSA-N 0 0 460.942 5.884 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000102497731 130151662 /nfs/dbraw/zinc/15/16/62/130151662.db2.gz QFVRXJWLZSUWAF-HOGKFDNTSA-N 0 0 490.512 5.079 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccccc2s1 ZINC000102500541 130154585 /nfs/dbraw/zinc/15/45/85/130154585.db2.gz BDUIQGQFZAONFQ-HOGKFDNTSA-N 0 0 456.523 5.240 50 30 JKEARN COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000102501454 130155539 /nfs/dbraw/zinc/15/55/39/130155539.db2.gz NFELDCVZQIEDJD-JBCNATCCSA-N 0 0 478.476 5.209 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102504471 130158617 /nfs/dbraw/zinc/15/86/17/130158617.db2.gz JMTRQTXSYVRPGQ-HOGKFDNTSA-N 0 0 485.521 5.448 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102507657 130162133 /nfs/dbraw/zinc/16/21/33/130162133.db2.gz HQLIABGYUMNZAH-ZHHPLPSFSA-N 0 0 454.551 5.848 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102508163 130162578 /nfs/dbraw/zinc/16/25/78/130162578.db2.gz LREIKPQMWGBXQI-NXLSWJSLSA-N 0 0 486.568 6.494 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102509513 130163316 /nfs/dbraw/zinc/16/33/16/130163316.db2.gz JZRMJIDXWHWRGC-COUQNMRISA-N 0 0 488.540 5.687 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102509932 130164001 /nfs/dbraw/zinc/16/40/01/130164001.db2.gz KZKKAQWAZXOGCZ-HOGKFDNTSA-N 0 0 474.969 6.193 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102511712 130165336 /nfs/dbraw/zinc/16/53/36/130165336.db2.gz OBROSMIJFOHDKL-AYWGPLOBSA-N 0 0 488.540 5.769 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102511725 130165478 /nfs/dbraw/zinc/16/54/78/130165478.db2.gz ZXDMWTJRTSZISP-HOGKFDNTSA-N 0 0 483.351 5.409 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)o1 ZINC000102515409 130168669 /nfs/dbraw/zinc/16/86/69/130168669.db2.gz DWDLLROLBCRAQP-HFEWCJDKSA-N 0 0 458.539 5.749 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102519550 130172321 /nfs/dbraw/zinc/17/23/21/130172321.db2.gz VZWPQAYMPYAWMB-UVDRRRQGSA-N 0 0 484.577 5.856 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102520961 130173544 /nfs/dbraw/zinc/17/35/44/130173544.db2.gz WXGPYZOJSQLIKS-BUANBSPESA-N 0 0 454.551 5.848 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102522567 130174906 /nfs/dbraw/zinc/17/49/06/130174906.db2.gz HKWOZFPXMZSARL-COUQNMRISA-N 0 0 472.566 6.256 50 30 JKEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccc(C(C)(C)C)cc3)oc21 ZINC000102523046 130175638 /nfs/dbraw/zinc/17/56/38/130175638.db2.gz DUZRJTIVJDFTHC-SBXHHDGASA-N 0 0 490.600 5.112 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102524546 130176905 /nfs/dbraw/zinc/17/69/05/130176905.db2.gz OSKMYLZLDQOGSL-ZHHPLPSFSA-N 0 0 462.933 5.146 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 ZINC000102528580 130181378 /nfs/dbraw/zinc/18/13/78/130181378.db2.gz WIBNXVLKGMDJKY-IUKMQXEJSA-N 0 0 466.493 5.710 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102528843 130181737 /nfs/dbraw/zinc/18/17/37/130181737.db2.gz WYTUXPFMEDYKQC-QOJBNDRUSA-N 0 0 480.998 6.254 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000102529418 130182861 /nfs/dbraw/zinc/18/28/61/130182861.db2.gz ULPPBTJUBPEPCS-ASBZNUFUSA-N 0 0 491.550 5.509 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccco2)cc1 ZINC000102534167 130187907 /nfs/dbraw/zinc/18/79/07/130187907.db2.gz YQPCZUUMCCCSPG-NPJIAGGLSA-N 0 0 469.493 5.382 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102534241 130188476 /nfs/dbraw/zinc/18/84/76/130188476.db2.gz VWNVOKUQZOBYOV-AYWGPLOBSA-N 0 0 462.933 5.493 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102536812 130191676 /nfs/dbraw/zinc/19/16/76/130191676.db2.gz WZSXKMCLCCLHKM-JBCNATCCSA-N 0 0 460.942 5.884 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000102540237 130195125 /nfs/dbraw/zinc/19/51/25/130195125.db2.gz SKZPFXCNRQMGAR-JBCNATCCSA-N 0 0 460.486 5.070 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102540198 130195137 /nfs/dbraw/zinc/19/51/37/130195137.db2.gz MDFVHBLWZSHTTA-AYWGPLOBSA-N 0 0 476.960 5.667 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102540331 130195540 /nfs/dbraw/zinc/19/55/40/130195540.db2.gz SMEGWQWYTGSDNA-MOBKVPTQSA-N 0 0 456.523 5.240 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102540874 130196467 /nfs/dbraw/zinc/19/64/67/130196467.db2.gz HOAMPDNUGLTPGQ-PGVNHDJNSA-N 0 0 460.511 5.141 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102541254 130196934 /nfs/dbraw/zinc/19/69/34/130196934.db2.gz CNVSFZZFVZVOGF-AYWGPLOBSA-N 0 0 488.540 5.769 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102541541 130197396 /nfs/dbraw/zinc/19/73/96/130197396.db2.gz VEHVHBHLPPBNKA-ZHHPLPSFSA-N 0 0 490.625 6.082 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102542238 130198228 /nfs/dbraw/zinc/19/82/28/130198228.db2.gz KHVWZZWBAKUMED-HOGKFDNTSA-N 0 0 485.521 5.448 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102542957 130199029 /nfs/dbraw/zinc/19/90/29/130199029.db2.gz PMNAFTWSQHUSPT-MWCANZRFSA-N 0 0 473.956 5.328 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2)cc1 ZINC000102573042 130214750 /nfs/dbraw/zinc/21/47/50/130214750.db2.gz KIWNUPNLSHYUNY-JBCNATCCSA-N 0 0 453.416 5.340 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2)cc1 ZINC000102573035 130214805 /nfs/dbraw/zinc/21/48/05/130214805.db2.gz KIWNUPNLSHYUNY-MRJHHRETSA-N 0 0 453.416 5.340 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(I)cc3)[C@H]2c2ccccc2)cc1 ZINC000102575724 130215166 /nfs/dbraw/zinc/21/51/66/130215166.db2.gz CUPJBVFZVXTRFA-MRJHHRETSA-N 0 0 495.316 5.226 50 30 JKEARN CCN1c2ccccc2S/C1=C1\S/C(=N\[C@H](C)c2ccccc2)N(CCc2ccccc2)C1=O ZINC000102592482 130218627 /nfs/dbraw/zinc/21/86/27/130218627.db2.gz QAJWIBHZQPFNKD-HHUARDLASA-N 0 0 485.678 6.723 50 30 JKEARN O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccccc2[N+](=O)[O-])C1=C([O-])c1ccc(Cl)cc1 ZINC000102600970 130220260 /nfs/dbraw/zinc/22/02/60/130220260.db2.gz RYTBUWSLGWDXMH-YDJIHCHBSA-N 0 0 452.825 5.014 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@]12C#N ZINC000102682236 130236881 /nfs/dbraw/zinc/23/68/81/130236881.db2.gz FVGRHJMGMRLGAA-MZYLBHOOSA-N 0 0 453.681 5.346 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC ZINC000102688948 130237301 /nfs/dbraw/zinc/23/73/01/130237301.db2.gz IWKZFLZELHBTNM-CUBQBAPOSA-N 0 0 490.987 6.554 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102689871 130237794 /nfs/dbraw/zinc/23/77/94/130237794.db2.gz TYOVMIHDFASCEZ-IUKMQXEJSA-N 0 0 468.509 5.551 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102694598 130241041 /nfs/dbraw/zinc/24/10/41/130241041.db2.gz DDWJGMCCHVDUMW-MRJHHRETSA-N 0 0 450.922 5.560 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c(C)c1 ZINC000102707605 130253777 /nfs/dbraw/zinc/25/37/77/130253777.db2.gz OPYPNRBAVKOSDN-AYWGPLOBSA-N 0 0 462.571 5.252 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102709538 130255879 /nfs/dbraw/zinc/25/58/79/130255879.db2.gz YGDYCCQOPKTOPR-ONQGDUAMSA-N 0 0 485.580 5.205 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102715121 130261156 /nfs/dbraw/zinc/26/11/56/130261156.db2.gz XMWCSUAHQKKJPF-MOBKVPTQSA-N 0 0 466.921 5.395 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000102717337 130263693 /nfs/dbraw/zinc/26/36/93/130263693.db2.gz OOWJSWFGRCGYPA-HOGKFDNTSA-N 0 0 471.538 5.025 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)cc2)c1 ZINC000102719034 130265042 /nfs/dbraw/zinc/26/50/42/130265042.db2.gz DFGYPGXXDBCCIA-UUALVTFQSA-N 0 0 497.522 5.928 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccncc3)cc2)c1 ZINC000102719106 130265069 /nfs/dbraw/zinc/26/50/69/130265069.db2.gz HXDSKTVRMMECHU-CZNAVJSXSA-N 0 0 480.520 5.184 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102725370 130269841 /nfs/dbraw/zinc/26/98/41/130269841.db2.gz CJRCJZXHDUKGAW-NHFXJNLRSA-N 0 0 490.581 5.162 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102727329 130271678 /nfs/dbraw/zinc/27/16/78/130271678.db2.gz VQQGDVQFYBVVMY-TXTDGAROSA-N 0 0 493.559 6.097 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102728756 130272927 /nfs/dbraw/zinc/27/29/27/130272927.db2.gz VAEAKWRRAPVYLA-TXTDGAROSA-N 0 0 499.607 5.595 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102728753 130273033 /nfs/dbraw/zinc/27/30/33/130273033.db2.gz VAEAKWRRAPVYLA-DFXXOVSGSA-N 0 0 499.607 5.595 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)cc2)c1 ZINC000102733208 130277010 /nfs/dbraw/zinc/27/70/10/130277010.db2.gz IZGDIWXIHSGSTG-UUALVTFQSA-N 0 0 495.531 5.495 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)cc2)c1 ZINC000102733206 130277045 /nfs/dbraw/zinc/27/70/45/130277045.db2.gz IZGDIWXIHSGSTG-ONQGDUAMSA-N 0 0 495.531 5.495 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102735079 130279379 /nfs/dbraw/zinc/27/93/79/130279379.db2.gz WPQPFNIZWSKDNN-JLPDLQRYSA-N 0 0 481.592 5.929 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3ccccc3)sc2c1 ZINC000102735280 130279742 /nfs/dbraw/zinc/27/97/42/130279742.db2.gz WUPTWVVBASPRJK-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102771006 130295466 /nfs/dbraw/zinc/29/54/66/130295466.db2.gz ZQYWRMVSXFPHDS-MWCANZRFSA-N 0 0 496.588 5.863 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102771036 130295479 /nfs/dbraw/zinc/29/54/79/130295479.db2.gz QBZOMMJDNVCOHM-IIHDFJPDSA-N 0 0 473.956 5.328 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)nc2c(C)c1 ZINC000102771494 130296615 /nfs/dbraw/zinc/29/66/15/130296615.db2.gz QYCZYEHRMLCEJE-OHNLTWMJSA-N 0 0 497.576 5.258 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000102771395 130296683 /nfs/dbraw/zinc/29/66/83/130296683.db2.gz VJDAGIGMGJIMDN-RPUIFAKWSA-N 0 0 482.561 5.554 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102771419 130296700 /nfs/dbraw/zinc/29/67/00/130296700.db2.gz UADQZKWQXMXLLK-DZSUXXLQSA-N 0 0 486.524 5.385 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000102771428 130296884 /nfs/dbraw/zinc/29/68/84/130296884.db2.gz YTJUUZARZNWQBU-HBBVPSITSA-N 0 0 496.588 5.863 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CSCc1ccccc1Cl)N2 ZINC000102775913 130298657 /nfs/dbraw/zinc/29/86/57/130298657.db2.gz SLAUXBXRMUAQOP-HSZRJFAPSA-N 0 0 474.070 6.096 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CSCc1ccc(Cl)cc1)N2 ZINC000102775952 130298693 /nfs/dbraw/zinc/29/86/93/130298693.db2.gz OAGLUVNQZCXYKZ-HSZRJFAPSA-N 0 0 474.070 6.096 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102801301 130310000 /nfs/dbraw/zinc/31/00/00/130310000.db2.gz PZCAXJKGSGJMNX-GHNGSUTGSA-N 0 0 482.583 5.049 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2[N+](=O)[O-])C1=C(O)C=Cc1ccccc1 ZINC000102800699 130310079 /nfs/dbraw/zinc/31/00/79/130310079.db2.gz UQKVLNBJRDQFOY-XRNAITRYSA-N 0 0 494.425 5.796 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc21 ZINC000102818003 130315111 /nfs/dbraw/zinc/31/51/11/130315111.db2.gz DITIPADFLOINKU-UHFFFAOYSA-N 0 0 479.024 6.776 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2cc(C)ccc2C)c2nc3ccccc3nc21 ZINC000102818224 130315480 /nfs/dbraw/zinc/31/54/80/130315480.db2.gz GPSNFPFFIXZZPM-UHFFFAOYSA-N 0 0 458.606 6.680 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(F)c(Cl)c2)c2nc3ccccc3nc21 ZINC000102818138 130315506 /nfs/dbraw/zinc/31/55/06/130315506.db2.gz GAWVSQOOVNRVJH-UHFFFAOYSA-N 0 0 482.987 6.856 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2cccc(CC)c2)c2nc3ccccc3nc21 ZINC000102818195 130315543 /nfs/dbraw/zinc/31/55/43/130315543.db2.gz DRZIPNORVWVNHV-UHFFFAOYSA-N 0 0 458.606 6.626 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000102860225 130331081 /nfs/dbraw/zinc/33/10/81/130331081.db2.gz PZFMEFDKIDOMOU-HOGKFDNTSA-N 0 0 483.442 5.349 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102861965 130332654 /nfs/dbraw/zinc/33/26/54/130332654.db2.gz OYHKVWLUUCCOJV-NPJIAGGLSA-N 0 0 498.604 6.363 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102861963 130332681 /nfs/dbraw/zinc/33/26/81/130332681.db2.gz OYHKVWLUUCCOJV-IUKMQXEJSA-N 0 0 498.604 6.363 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102862281 130334408 /nfs/dbraw/zinc/33/44/08/130334408.db2.gz OXVPNGMYJTVOGP-SBXHHDGASA-N 0 0 482.605 6.529 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000102863793 130335157 /nfs/dbraw/zinc/33/51/57/130335157.db2.gz PGWFBZWCEQABOU-CZNAVJSXSA-N 0 0 496.519 5.197 50 30 JKEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102863859 130335228 /nfs/dbraw/zinc/33/52/28/130335228.db2.gz ZEIDOMIVMXZGKS-KXDYMIPJSA-N 0 0 483.564 5.073 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 ZINC000102864746 130336455 /nfs/dbraw/zinc/33/64/55/130336455.db2.gz CQQVYMGMNGEKCO-MRJHHRETSA-N 0 0 495.373 5.669 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102865577 130338360 /nfs/dbraw/zinc/33/83/60/130338360.db2.gz RDYKTEAZSBDBNO-UUALVTFQSA-N 0 0 499.563 5.259 50 30 JKEARN O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2Cl)C1=C([O-])c1ccccc1 ZINC000102872764 130344262 /nfs/dbraw/zinc/34/42/62/130344262.db2.gz GFFIZMQBDHMOFF-NHFXJNLRSA-N 0 0 458.728 6.273 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102873525 130344704 /nfs/dbraw/zinc/34/47/04/130344704.db2.gz UGUCJSCFQKVQNC-COUQNMRISA-N 0 0 488.996 6.501 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102873523 130344873 /nfs/dbraw/zinc/34/48/73/130344873.db2.gz UGUCJSCFQKVQNC-BUANBSPESA-N 0 0 488.996 6.501 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000102875407 130347632 /nfs/dbraw/zinc/34/76/32/130347632.db2.gz CIRPDDVQNWTLGT-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 ZINC000102875547 130347640 /nfs/dbraw/zinc/34/76/40/130347640.db2.gz BNKJNRVRIPATTD-PLWHFILJSA-N 0 0 453.538 5.194 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000102877322 130350569 /nfs/dbraw/zinc/35/05/69/130350569.db2.gz SUNXTWLPZNCVAP-NHFXJNLRSA-N 0 0 492.578 5.310 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102880157 130355655 /nfs/dbraw/zinc/35/56/55/130355655.db2.gz UQACDYIHDLLJON-HOGKFDNTSA-N 0 0 462.571 5.518 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102880513 130356259 /nfs/dbraw/zinc/35/62/59/130356259.db2.gz MZCCXYBPRCAQGS-BUANBSPESA-N 0 0 488.565 5.840 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000102880942 130357550 /nfs/dbraw/zinc/35/75/50/130357550.db2.gz BDIATLVBVUZMLV-HOGKFDNTSA-N 0 0 483.351 5.327 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102882347 130360938 /nfs/dbraw/zinc/36/09/38/130360938.db2.gz LGBXITIHSHMHLK-UUALVTFQSA-N 0 0 484.596 5.609 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 ZINC000102882621 130361367 /nfs/dbraw/zinc/36/13/67/130361367.db2.gz QQRBWADMCHHTNZ-AYWGPLOBSA-N 0 0 488.540 5.769 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102883019 130362755 /nfs/dbraw/zinc/36/27/55/130362755.db2.gz GBZSCGWNGTYBAZ-COUQNMRISA-N 0 0 488.540 5.687 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102884141 130365038 /nfs/dbraw/zinc/36/50/38/130365038.db2.gz VMWGITFZTRXDSC-NPJIAGGLSA-N 0 0 482.605 6.663 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102891260 130372621 /nfs/dbraw/zinc/37/26/21/130372621.db2.gz SFIDVHMFICGNCV-MOBKVPTQSA-N 0 0 480.948 5.569 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102896988 130379343 /nfs/dbraw/zinc/37/93/43/130379343.db2.gz XYCFNNRPDRWMIR-JBCNATCCSA-N 0 0 478.372 5.239 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccccc4)[C@@H]3C1=O)CCCC2 ZINC000102912238 130387515 /nfs/dbraw/zinc/38/75/15/130387515.db2.gz HZEMEAFFKBPSFH-RJGXRXQPSA-N 0 0 489.984 5.203 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 ZINC000102924963 130395152 /nfs/dbraw/zinc/39/51/52/130395152.db2.gz RDALMZYRUGVJSD-AYWGPLOBSA-N 0 0 488.540 5.769 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000102926516 130398264 /nfs/dbraw/zinc/39/82/64/130398264.db2.gz SLVBAWRNEHHSNX-MOBKVPTQSA-N 0 0 490.512 5.079 50 30 JKEARN CCCCCCCCCC(=O)N(CCC)CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1 ZINC000102997615 130444308 /nfs/dbraw/zinc/44/43/08/130444308.db2.gz OJWHATNBERXTJU-UHFFFAOYSA-N 0 0 472.645 6.635 50 30 JKEARN CCOC(=O)c1sc(NC=C2c3ccccc3C(=O)N(c3ccc(C)c(C)c3)C2=O)c(C#N)c1C ZINC000103004087 130449029 /nfs/dbraw/zinc/44/90/29/130449029.db2.gz VXWCVAGZWFGGHP-HYARGMPZSA-N 0 0 485.565 5.362 50 30 JKEARN O=C1c2ccccc2C(NS(=O)(=O)c2ccc3ccccc3c2)=CC1=Nc1ccc(Cl)cc1 ZINC000103321558 130626650 /nfs/dbraw/zinc/62/66/50/130626650.db2.gz AIBMCWTWRJJHBP-OLFWJLLRSA-N 0 0 472.953 5.864 50 30 JKEARN Cc1cnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000103623401 130650099 /nfs/dbraw/zinc/65/00/99/130650099.db2.gz BQIBYZIZCIVHIY-UHFFFAOYSA-N 0 0 460.215 5.129 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(Cl)cc1O ZINC000000684737 518133622 /nfs/dbraw/zinc/13/36/22/518133622.db2.gz RZMSYJVXDGXAPP-UHFFFAOYSA-N 0 0 484.379 6.326 50 30 JKEARN N#CCCN(C(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1ccccc1 ZINC000002305200 518196259 /nfs/dbraw/zinc/19/62/59/518196259.db2.gz USMBKIIOMRSXRR-SILNSSARSA-N 0 0 470.019 5.268 50 30 JKEARN Brc1ccc(-c2csc(N=NCc3cccc(Oc4ccccc4)c3)n2)cc1 ZINC000031854467 518207789 /nfs/dbraw/zinc/20/77/89/518207789.db2.gz YSVJVQXSWHJHNC-OYKKKHCWSA-N 0 0 450.361 6.811 50 30 JKEARN Brc1ccc(CN=Nc2nc(-c3ccc(I)cc3)cs2)cc1 ZINC000014922507 518209171 /nfs/dbraw/zinc/20/91/71/518209171.db2.gz GPPYOGRCBHUKMW-DJKKODMXSA-N 0 0 484.160 5.623 50 30 JKEARN Brc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000006473816 518209177 /nfs/dbraw/zinc/20/91/77/518209177.db2.gz UHGAZAXPZBRLKH-BUVRLJJBSA-N 0 0 460.339 5.567 50 30 JKEARN Brc1ccc(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)cc1 ZINC000009280128 518209633 /nfs/dbraw/zinc/20/96/33/518209633.db2.gz QBRLAFDOLBUOSW-AWUWXFTQSA-N 0 0 480.409 7.555 50 30 JKEARN Brc1ccc(OCc2ccccc2)c(/C=N/c2ccc(N3CCOCC3)cc2)c1 ZINC000001085330 518214410 /nfs/dbraw/zinc/21/44/10/518214410.db2.gz VVUDJGRAZBZAJG-YZSQISJMSA-N 0 0 451.364 5.615 50 30 JKEARN C#CCN(CCCC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1 ZINC000035843687 518259250 /nfs/dbraw/zinc/25/92/50/518259250.db2.gz NOZVMTSONZWHDL-UHFFFAOYSA-N 0 0 470.444 5.781 50 30 JKEARN CC(=O)c1ccc(-c2ccc(C=Nc3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)cc1 ZINC000008916181 518296723 /nfs/dbraw/zinc/29/67/23/518296723.db2.gz STZOPTHJKBNLMB-STBIYBPSSA-N 0 0 474.626 6.903 50 30 JKEARN C#CCOc1c(C=C2SC(Nc3ccc(Cl)cc3)=NC2=O)cc(Br)cc1OC ZINC000015799632 518314519 /nfs/dbraw/zinc/31/45/19/518314519.db2.gz USGJHLFUJLKLTA-YVLHZVERSA-N 0 0 477.767 5.206 50 30 JKEARN C#CCOc1c(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(Br)cc1OC ZINC000009232528 518314958 /nfs/dbraw/zinc/31/49/58/518314958.db2.gz YFCQIRIMZKUBCI-WOJGMQOQSA-N 0 0 474.401 5.184 50 30 JKEARN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC ZINC000002161865 518315766 /nfs/dbraw/zinc/31/57/66/518315766.db2.gz NCPWEDFWNISORM-UNOMPAQXSA-N 0 0 490.350 5.235 50 30 JKEARN C#CCOc1ccc(/C=C2/S/C(=N\c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc1OCC ZINC000009262222 518319851 /nfs/dbraw/zinc/31/98/51/518319851.db2.gz FAPKGQQSNATOIR-UVUXTFCJSA-N 0 0 489.641 5.712 50 30 JKEARN C#CCSc1nnc2n1c1c(c(=O)n2-c2ccccc2C)C2(CCCCC2)Cc2ccccc2-1 ZINC000002898787 518339362 /nfs/dbraw/zinc/33/93/62/518339362.db2.gz ALCDRQOBDJCXQE-UHFFFAOYSA-N 0 0 466.610 5.339 50 30 JKEARN C#Cc1cccc(NC(=O)c2sc3nc(C)c(/N=N/c4cc(Cl)cc(Cl)c4)c(C)c3c2N)c1 ZINC000012369926 518366008 /nfs/dbraw/zinc/36/60/08/518366008.db2.gz HAOUANSODLHMTM-NVQSTNCTSA-N 0 0 494.407 7.451 50 30 JKEARN C(#Cc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1)c1ccccc1 ZINC000009354957 518368165 /nfs/dbraw/zinc/36/81/65/518368165.db2.gz JIPIGHDUWIGMKF-UHFFFAOYSA-N 0 0 472.591 8.478 50 30 JKEARN C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(NC(=O)c2ccc(C)s2)c1 ZINC000020568750 518450341 /nfs/dbraw/zinc/45/03/41/518450341.db2.gz NRXQHITURDNHBP-CFRMEGHHSA-N 0 0 482.414 5.318 50 30 JKEARN C/C(=N/OCc1c(Cl)cccc1Cl)[C@H](C)Sc1ncc(C(F)(F)F)cc1Cl ZINC000012351407 518455435 /nfs/dbraw/zinc/45/54/35/518455435.db2.gz YDEGDOYWDYWNBB-ZYXIDMMZSA-N 0 0 457.732 7.134 50 30 JKEARN C/C(=N/OC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc21)c1ccc(C(C)(C)C)cc1 ZINC000020562387 518455482 /nfs/dbraw/zinc/45/54/82/518455482.db2.gz CDQJVQXKKSOKKT-QXPFVDMISA-N 0 0 450.582 7.397 50 30 JKEARN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1)c1ccccc1 ZINC000009209869 518457478 /nfs/dbraw/zinc/45/74/78/518457478.db2.gz QLBJJLPMDNTPFE-INYLQLTLSA-N 0 0 497.558 6.504 50 30 JKEARN CC(=NNc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1c(F)c(F)c(F)c(F)c1F ZINC000012343299 518463045 /nfs/dbraw/zinc/46/30/45/518463045.db2.gz WRNCLGJMXOLCTP-JJKQSNDFSA-N 0 0 454.402 6.342 50 30 JKEARN C/C(=N\NC(=S)Nc1ccccc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000012369886 518463483 /nfs/dbraw/zinc/46/34/83/518463483.db2.gz POTWSCVAKSFKIT-IPPBACCNSA-N 0 0 478.927 6.043 50 30 JKEARN C/C(=N\NC(=S)NC(C)(C)C)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000012369884 518464022 /nfs/dbraw/zinc/46/40/22/518464022.db2.gz QDFKYOOSNHBLKX-KKMKTNMSSA-N 0 0 458.937 5.319 50 30 JKEARN C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1csc(COc2ccc(Cl)cc2)n1 ZINC000012369740 518470241 /nfs/dbraw/zinc/47/02/41/518470241.db2.gz MTHYXOLNIVPWSS-RPPGKUMJSA-N 0 0 454.857 5.975 50 30 JKEARN C/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1)c1ccccc1 ZINC000009304368 518471371 /nfs/dbraw/zinc/47/13/71/518471371.db2.gz KKXGYSQBXRLJOR-RCLWOPNXSA-N 0 0 493.567 5.233 50 30 JKEARN C/C(=N\OCc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)c(Cl)c1 ZINC000008648462 518471620 /nfs/dbraw/zinc/47/16/20/518471620.db2.gz SEZLDMFESOVGOX-IPPBACCNSA-N 0 0 482.285 7.172 50 30 JKEARN CC(=[NH+][C@@H](C)C1C2CC3CC(C2)CC1C3)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000004641146 518472022 /nfs/dbraw/zinc/47/20/22/518472022.db2.gz CTFWGCMFFHJCJJ-BGCHHMIUSA-N 0 0 488.579 6.064 50 30 JKEARN C/C(=N\OCc1c(Cl)cccc1Cl)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1 ZINC000012350936 518472264 /nfs/dbraw/zinc/47/22/64/518472264.db2.gz AJHHPNVZWITVPK-JQAMDZJQSA-N 0 0 464.658 6.656 50 30 JKEARN C/C=C/Oc1ccc(C(=O)/C(=C\c2ccc(OCC)c(OCC)c2)c2nc3ccccc3o2)cc1 ZINC000011614473 518548927 /nfs/dbraw/zinc/54/89/27/518548927.db2.gz JITQZBKHASMGKX-AIKNFXBCSA-N 0 0 469.537 6.961 50 30 JKEARN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1 ZINC000014744204 518589261 /nfs/dbraw/zinc/58/92/61/518589261.db2.gz OTCFBDRMTGFIGQ-XXBNENTESA-N 0 0 490.604 5.145 50 30 JKEARN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@H]1CCCO1 ZINC000014742029 518589954 /nfs/dbraw/zinc/58/99/54/518589954.db2.gz VQYRHNSMGBNOHC-SIKLNZKXSA-N 0 0 490.604 5.411 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 ZINC000016034351 518593830 /nfs/dbraw/zinc/59/38/30/518593830.db2.gz BAYOBGOREWWFFN-FKBYEOEOSA-N 0 0 460.375 5.466 50 30 JKEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(C)c2cc1Cl ZINC000009435376 518612110 /nfs/dbraw/zinc/61/21/10/518612110.db2.gz AFNNYZOQALUPIP-UHFFFAOYSA-N 0 0 482.939 5.232 50 30 JKEARN C=C(C)COc1ccc(-c2ncnc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1 ZINC000011866392 518613614 /nfs/dbraw/zinc/61/36/14/518613614.db2.gz JLTNRHXYTKDARJ-UHFFFAOYSA-N 0 0 465.269 6.252 50 30 JKEARN 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30 JKEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009234810 519782055 /nfs/dbraw/zinc/78/20/55/519782055.db2.gz ULLWIRKOQXLTRR-QHCPKHFHSA-N 0 0 462.933 5.301 50 30 JKEARN CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1 ZINC000004655159 519789827 /nfs/dbraw/zinc/78/98/27/519789827.db2.gz GBIHOLCMZGAKNG-BJKOFHAPSA-N 0 0 451.469 6.628 50 30 in-vitro JKEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1 ZINC000002643459 519807682 /nfs/dbraw/zinc/80/76/82/519807682.db2.gz AQCCFIDHQWVVTI-MUUNZHRXSA-N 0 0 498.608 5.325 50 30 JKEARN CC(C)c1cc(C(C)C)c(S(=O)(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(C(C)C)c1 ZINC000003045097 519832830 /nfs/dbraw/zinc/83/28/30/519832830.db2.gz DUAIHWURQCWIGF-UHFFFAOYSA-N 0 0 497.492 6.506 50 30 JKEARN CC(C)c1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)cc1 ZINC000002753790 519833766 /nfs/dbraw/zinc/83/37/66/519833766.db2.gz HKSBDZSMAPYWQS-SFHVURJKSA-N 0 0 465.622 7.335 50 30 JKEARN CC(C)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 ZINC000009419263 519834264 /nfs/dbraw/zinc/83/42/64/519834264.db2.gz MQLKFGGNNIBZEY-QRVIBDJDSA-N 0 0 454.931 5.847 50 30 JKEARN CC(C)c1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 ZINC000009419672 519834280 /nfs/dbraw/zinc/83/42/80/519834280.db2.gz IOGYBHZWXFINFU-CEUNXORHSA-N 0 0 475.544 7.763 50 30 JKEARN CC(C)c1ccc(CN=Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1 ZINC000008867484 519834285 /nfs/dbraw/zinc/83/42/85/519834285.db2.gz UFHAKGVGEUOVER-LQKURTRISA-N 0 0 458.562 6.771 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002256706 519834343 /nfs/dbraw/zinc/83/43/43/519834343.db2.gz JXBLOHKPCUCRLX-KBVAKVRCSA-N 0 0 462.557 5.102 50 30 JKEARN CC(C)c1ccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1 ZINC000003211916 519836792 /nfs/dbraw/zinc/83/67/92/519836792.db2.gz DCZICXDBDZSWAT-UHFFFAOYSA-N 0 0 454.393 5.413 50 30 JKEARN CC(C)c1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1 ZINC000021722827 519838649 /nfs/dbraw/zinc/83/86/49/519838649.db2.gz GUABTLFYBINFMD-AREMUKBSSA-N 0 0 462.571 5.772 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009424631 519839522 /nfs/dbraw/zinc/83/95/22/519839522.db2.gz WMXOBMJPTHBYAI-WXTAPIANSA-N 0 0 468.553 5.307 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009271544 519839537 /nfs/dbraw/zinc/83/95/37/519839537.db2.gz WAOSIAWYEIZFFN-LJQANCHMSA-N 0 0 483.387 5.812 50 30 JKEARN CC(C)c1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009415308 519839667 /nfs/dbraw/zinc/83/96/67/519839667.db2.gz QORXHCRXNCSEOW-QFIPXVFZSA-N 0 0 492.044 6.404 50 30 JKEARN CCC1C/C(=C\c2ccc(OC(C)C)c(OC)c2)C(=O)/C(=C/c2ccc(OC(C)C)c(OC)c2)C1 ZINC000020115600 519849516 /nfs/dbraw/zinc/84/95/16/519849516.db2.gz STETTYKWTSUYGW-FEZYOMQXSA-N 0 0 478.629 7.134 50 30 JKEARN CCCC(NN=c1[nH]c2ccccc2c2ccccc21)=C1C(=O)CC(C[C@@H](C)SCC)CC1=O ZINC000009144778 519885176 /nfs/dbraw/zinc/88/51/76/519885176.db2.gz YMRGYBFIBZJSRV-MRTLOADZSA-N 0 0 475.658 6.439 50 30 JKEARN CC(C)c1nnc(S[C@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)n1Cc1ccco1 ZINC000022133487 519891615 /nfs/dbraw/zinc/89/16/15/519891615.db2.gz MOEYASVAUVMCIM-FEMWLQECSA-N 0 0 450.608 5.404 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000020351784 519893552 /nfs/dbraw/zinc/89/35/52/519893552.db2.gz ABIAONRBDLIDLI-WWPVKYPJSA-N 0 0 493.625 5.242 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000009034264 519911198 /nfs/dbraw/zinc/91/11/98/519911198.db2.gz VZGZASPGSZZLLK-GDLZYMKVSA-N 0 0 473.661 6.866 50 30 JKEARN CCCCCC(=O)C(C(=O)OCC)=C1Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 ZINC000012419675 519921246 /nfs/dbraw/zinc/92/12/46/519921246.db2.gz KPRNGVVEOZAIGE-BYYHNAKLSA-N 0 0 468.597 5.918 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000013899349 519927165 /nfs/dbraw/zinc/92/71/65/519927165.db2.gz ASKJNGDXQWJDMC-GTYOFVGBSA-N 0 0 499.054 7.821 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000009350275 519927361 /nfs/dbraw/zinc/92/73/61/519927361.db2.gz LOHKUDLKANNAOR-HHHXNRCGSA-N 0 0 474.601 6.197 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F ZINC000009088080 519927816 /nfs/dbraw/zinc/92/78/16/519927816.db2.gz KAQHKHONBLNAAU-UGDMGKLASA-N 0 0 482.599 7.307 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009434741 519928818 /nfs/dbraw/zinc/92/88/18/519928818.db2.gz YMEXKMRVQVHCCH-BNHRFMORSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC ZINC000009968667 519959391 /nfs/dbraw/zinc/95/93/91/519959391.db2.gz FICZBCKLMDDXPZ-WJOKGBTCSA-N 0 0 483.608 7.398 50 30 JKEARN CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I ZINC000043068643 519967017 /nfs/dbraw/zinc/96/70/17/519967017.db2.gz QBEXFUOWUYCXNI-UHFFFAOYSA-N 0 0 497.114 5.033 50 30 in-vitro JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F ZINC000002772078 519971741 /nfs/dbraw/zinc/97/17/41/519971741.db2.gz COTGBPVIOYXQPR-AVRWGWEMSA-N 0 0 483.967 5.420 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000008424344 519972952 /nfs/dbraw/zinc/97/29/52/519972952.db2.gz FMNVWDZFCCXVLE-MRXNPFEDSA-N 0 0 483.849 5.444 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F ZINC000002772080 519973722 /nfs/dbraw/zinc/97/37/22/519973722.db2.gz COTGBPVIOYXQPR-IQGLISFBSA-N 0 0 483.967 5.420 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002185700 519973791 /nfs/dbraw/zinc/97/37/91/519973791.db2.gz TUFXYFXCNPKPDV-KBMIEXCESA-N 0 0 483.967 5.420 50 30 JKEARN CCCCCCCCCCCCCCCCCCSCCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000033354688 519997498 /nfs/dbraw/zinc/99/74/98/519997498.db2.gz HMPBZUYLHNXIDF-UHFFFAOYSA-N 0 0 478.743 8.319 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398511 520004247 /nfs/dbraw/zinc/00/42/47/520004247.db2.gz ZBIMJYWEHQZVSP-HXUWFJFHSA-N 0 0 480.719 5.378 50 30 JKEARN CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O ZINC000008449017 520005313 /nfs/dbraw/zinc/00/53/13/520005313.db2.gz AEXALQJANPJLSH-UHFFFAOYSA-N 0 0 483.693 7.863 50 30 JKEARN CCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O ZINC000008448964 520012420 /nfs/dbraw/zinc/01/24/20/520012420.db2.gz YKBMIJYPLXUAFQ-UHFFFAOYSA-N 0 0 470.009 7.218 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCCC)cc2)cc1 ZINC000033353693 520021409 /nfs/dbraw/zinc/02/14/09/520021409.db2.gz NWNSWWJMBDXIAK-UHFFFAOYSA-N 0 0 494.716 8.759 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OCC)cc1)C2=O ZINC000008449013 520021649 /nfs/dbraw/zinc/02/16/49/520021649.db2.gz YLCBWSTYPXLNQV-UHFFFAOYSA-N 0 0 451.563 6.183 50 30 JKEARN CCCCCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1CC(C)(C)CC2=O ZINC000002279395 520033070 /nfs/dbraw/zinc/03/30/70/520033070.db2.gz WIAUBWCQWOQWJH-UHFFFAOYSA-N 0 0 461.690 7.733 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2/N=C(c3cc(Cl)cc([N+](=O)[O-])c3)OC2=O)cc1 ZINC000003259435 520041915 /nfs/dbraw/zinc/04/19/15/520041915.db2.gz JOAQBTDUQIIVNA-LPYMAVHISA-N 0 0 456.926 6.332 50 30 JKEARN CCCCCCCC[S@@](=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N ZINC000033354244 520047160 /nfs/dbraw/zinc/04/71/60/520047160.db2.gz RZHNPCOZDQTZAN-LJAQVGFWSA-N 0 0 460.612 7.094 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc21 ZINC000003259382 520061332 /nfs/dbraw/zinc/06/13/32/520061332.db2.gz OIXGSOFMIPELLH-UHFFFAOYSA-N 0 0 471.619 6.594 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(F)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002361210 520061354 /nfs/dbraw/zinc/06/13/54/520061354.db2.gz CUHMDHHSOPKYOV-UHFFFAOYSA-N 0 0 454.933 6.076 50 30 JKEARN CCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002209097 520063498 /nfs/dbraw/zinc/06/34/98/520063498.db2.gz OBUHVAKQVNRMPX-UHFFFAOYSA-N 0 0 464.646 7.436 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC(C)(C)OC3 ZINC000001832719 520065592 /nfs/dbraw/zinc/06/55/92/520065592.db2.gz FRBPSWWLXLQEGL-UHFFFAOYSA-N 0 0 470.704 6.615 50 30 JKEARN CCCCCCCSc1nc(-c2ccc(OCCCC)cc2)nc2sc3c(c21)CC(C)(C)OC3 ZINC000002219716 520066660 /nfs/dbraw/zinc/06/66/60/520066660.db2.gz WBIFDZCHSYKZAW-UHFFFAOYSA-N 0 0 498.758 8.451 50 30 JKEARN CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cccc23)cc1 ZINC000002578208 520070749 /nfs/dbraw/zinc/07/07/49/520070749.db2.gz MLHBXILPKOCPDK-UHFFFAOYSA-N 0 0 493.647 8.071 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cc(C)ccc2OC)c1=O ZINC000002196083 520071284 /nfs/dbraw/zinc/07/12/84/520071284.db2.gz OGJGNCIWYMFYPJ-UHFFFAOYSA-N 0 0 455.562 5.571 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccccc2)c1=O ZINC000002407002 520071449 /nfs/dbraw/zinc/07/14/49/520071449.db2.gz OZKSLGYCPQIBID-UHFFFAOYSA-N 0 0 453.590 5.816 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)cc2)c1=O ZINC000002357720 520072201 /nfs/dbraw/zinc/07/22/01/520072201.db2.gz FZMKAYVZTADMCB-UHFFFAOYSA-N 0 0 459.981 6.216 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(C)C)cc2)c1=O ZINC000002401632 520072285 /nfs/dbraw/zinc/07/22/85/520072285.db2.gz SJTYUOXTNUZGAW-UHFFFAOYSA-N 0 0 453.590 6.377 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000002338615 520072634 /nfs/dbraw/zinc/07/26/34/520072634.db2.gz OFGHXSSRIQGDHU-UHFFFAOYSA-N 0 0 455.562 5.653 50 30 JKEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009379636 520076442 /nfs/dbraw/zinc/07/64/42/520076442.db2.gz OEJAGHJLMRJTNY-OAQYLSRUSA-N 0 0 456.380 5.916 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1OC ZINC000011690596 520103423 /nfs/dbraw/zinc/10/34/23/520103423.db2.gz UQEWBPDFAFPDSH-BSKSBMDWSA-N 0 0 495.689 6.161 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000009076273 520105573 /nfs/dbraw/zinc/10/55/73/520105573.db2.gz FIDVSCXGERRITE-PQHDRGKASA-N 0 0 483.634 5.635 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccc(F)cc3)C2=O)cc1 ZINC000016675610 520106201 /nfs/dbraw/zinc/10/62/01/520106201.db2.gz RDAAYEZAXNKUTP-YGYFLSRZSA-N 0 0 484.597 5.098 50 30 JKEARN CCCCCCOc1ccccc1/C=N/c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000013895527 520107349 /nfs/dbraw/zinc/10/73/49/520107349.db2.gz RLPKMRFZSPKLAN-MWAVMZGNSA-N 0 0 458.005 7.902 50 30 JKEARN CC(Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)=C1C(=O)c2ccccc2C1=O ZINC000002562152 520174292 /nfs/dbraw/zinc/17/42/92/520174292.db2.gz UTSLPQIXJJNJBB-UHFFFAOYSA-N 0 0 458.823 6.311 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000002772009 520206525 /nfs/dbraw/zinc/20/65/25/520206525.db2.gz NCKROOSKKDDKQJ-CCLHPLFOSA-N 0 0 475.585 5.327 50 30 JKEARN CC/N=C1\S/C(=C\c2ccc(OCc3ccc(I)cc3)cc2)C(=O)N1CC ZINC000012285337 520207045 /nfs/dbraw/zinc/20/70/45/520207045.db2.gz 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CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 ZINC000016731621 520316433 /nfs/dbraw/zinc/31/64/33/520316433.db2.gz HNBPDEOHUXHUFX-UHFFFAOYSA-N 0 0 471.504 6.159 50 30 JKEARN CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCSCC(C)C)n2)cc1 ZINC000082087321 520316943 /nfs/dbraw/zinc/31/69/43/520316943.db2.gz RIIBPIHRABLSNA-UHFFFAOYSA-N 0 0 454.583 6.909 50 30 JKEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1 ZINC000016741281 520318337 /nfs/dbraw/zinc/31/83/37/520318337.db2.gz AMKIGROJHLJXIH-ONUIUJJFSA-N 0 0 480.520 5.731 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000016805255 520327717 /nfs/dbraw/zinc/32/77/17/520327717.db2.gz GPQAXJBZBCMNHC-MUUNZHRXSA-N 0 0 499.607 5.922 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009333999 520328423 /nfs/dbraw/zinc/32/84/23/520328423.db2.gz ZHHRMNCBXUAIIO-AREMUKBSSA-N 0 0 487.600 5.464 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000009994387 520330454 /nfs/dbraw/zinc/33/04/54/520330454.db2.gz ZFYKQHCHUWGYAZ-AREMUKBSSA-N 0 0 485.584 5.023 50 30 JKEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OC)cc1 ZINC000002542621 520338762 /nfs/dbraw/zinc/33/87/62/520338762.db2.gz NLLWOAYQFGNXDV-WPWMEQJKSA-N 0 0 477.586 5.332 50 30 JKEARN CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000019794503 520340507 /nfs/dbraw/zinc/34/05/07/520340507.db2.gz MHFCUGGUQGBRPL-UHFFFAOYSA-N 0 0 451.607 5.847 50 30 JKEARN CCOC(=O)C(=Cc1ccc(N(CC)CC)cc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1 ZINC000033400574 520391305 /nfs/dbraw/zinc/39/13/05/520391305.db2.gz XVTQGISZYQTMRI-JJIBRWJFSA-N 0 0 490.625 6.370 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000008916492 520418900 /nfs/dbraw/zinc/41/89/00/520418900.db2.gz SUJHQGFWYVAJHG-HHHXNRCGSA-N 0 0 491.584 5.074 50 30 JKEARN 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/nfs/dbraw/zinc/82/69/18/520826918.db2.gz ZIXWZEJLTGVUDZ-DCFHFQCYSA-N 0 0 473.569 5.992 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003013348 520827156 /nfs/dbraw/zinc/82/71/56/520827156.db2.gz GSKPDUDWHLYZCI-QHCPKHFHSA-N 0 0 470.396 6.341 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000003013323 520827567 /nfs/dbraw/zinc/82/75/67/520827567.db2.gz HWXVYPYWXKLQLC-QHCPKHFHSA-N 0 0 470.396 6.341 50 30 JKEARN CCOc1ccc(-n2c(C)cc(C=C3C(=O)C(C(=O)OC)=C(C)N3c3ccc(Cl)cc3)c2C)cc1 ZINC000009846981 520830912 /nfs/dbraw/zinc/83/09/12/520830912.db2.gz DYKDMPHBQIXPPA-PCLIKHOPSA-N 0 0 490.987 6.023 50 30 JKEARN CC1=C(OS(=O)(=O)c2ccc(Cl)cc2)C(C)(C)[C@@H](c2ccc(Br)cc2)OC1=O ZINC000001738671 520840557 /nfs/dbraw/zinc/84/05/57/520840557.db2.gz GSQLQHWXHOVGFS-GOSISDBHSA-N 0 0 485.783 5.406 50 30 JKEARN CCOc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 ZINC000009420232 520849839 /nfs/dbraw/zinc/84/98/39/520849839.db2.gz 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CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000004282577 520873086 /nfs/dbraw/zinc/87/30/86/520873086.db2.gz ORCNLAIHXCZOLX-YZSQISJMSA-N 0 0 486.977 5.051 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2)cc1OCC ZINC000032943151 520872965 /nfs/dbraw/zinc/87/29/65/520872965.db2.gz PYTHKARYYOCPLA-UHFFFAOYSA-N 0 0 484.600 5.714 50 30 JKEARN CCCCOc1ccc(C(=O)O/N=C2/c3ccccc3N(Cc3cccc4ccccc43)C2=O)cc1 ZINC000016639237 520873474 /nfs/dbraw/zinc/87/34/74/520873474.db2.gz TWZQUSIZKHZQGR-PNOGMODKSA-N 0 0 478.548 6.127 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000016732474 520877578 /nfs/dbraw/zinc/87/75/78/520877578.db2.gz HWSLRFOVHQLKQL-JOCHJYFZSA-N 0 0 457.954 5.087 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016732902 520878062 /nfs/dbraw/zinc/87/80/62/520878062.db2.gz YKBGZPZWOPHWNK-BDYUSTAISA-N 0 0 499.563 5.635 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1Cl ZINC000009969592 520879523 /nfs/dbraw/zinc/87/95/23/520879523.db2.gz IYZMOXGSELFGAB-NRFANRHFSA-N 0 0 455.869 5.249 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009236434 520880584 /nfs/dbraw/zinc/88/05/84/520880584.db2.gz PLZQRQXDLJMJRV-HXUWFJFHSA-N 0 0 452.507 5.081 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000009969588 520880688 /nfs/dbraw/zinc/88/06/88/520880688.db2.gz SGULYYHUTBGGFK-QFIPXVFZSA-N 0 0 451.906 5.419 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009994172 520880770 /nfs/dbraw/zinc/88/07/70/520880770.db2.gz JXQIGXFSYYBCRI-AREMUKBSSA-N 0 0 484.596 5.865 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009275640 520880897 /nfs/dbraw/zinc/88/08/97/520880897.db2.gz BOPLYGNYCRUCLQ-HSZRJFAPSA-N 0 0 490.625 6.239 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(F)c2)cc1Cl ZINC000016733482 520881484 /nfs/dbraw/zinc/88/14/84/520881484.db2.gz ROGFRBQCFPKSBS-NRFANRHFSA-N 0 0 455.869 5.249 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009009002 520881765 /nfs/dbraw/zinc/88/17/65/520881765.db2.gz QXOMKSBGMZGDKU-QFIPXVFZSA-N 0 0 483.351 5.566 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 ZINC000009073774 520882879 /nfs/dbraw/zinc/88/28/79/520882879.db2.gz QMXAYBXONBFXTO-QHCPKHFHSA-N 0 0 488.540 5.925 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009353175 520882956 /nfs/dbraw/zinc/88/29/56/520882956.db2.gz IATXWZWYJADTMD-XMMPIXPASA-N 0 0 484.577 6.095 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 ZINC000009041087 520883330 /nfs/dbraw/zinc/88/33/30/520883330.db2.gz QMXAYBXONBFXTO-HSZRJFAPSA-N 0 0 488.540 5.925 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984303 520884793 /nfs/dbraw/zinc/88/47/93/520884793.db2.gz UFNADNNRCUJWSM-UHFFFAOYSA-N 0 0 497.572 6.527 50 30 JKEARN CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(O)c1 ZINC000016678438 520885366 /nfs/dbraw/zinc/88/53/66/520885366.db2.gz OYMKDWFYIZYMQF-PKAZHMFMSA-N 0 0 453.652 5.992 50 30 JKEARN CCOc1ccc(C(=O)N/C(=N/c2ccc(C)cc2C)NCCc2c[nH]c3ccccc23)cc1OCC ZINC000015728920 520893948 /nfs/dbraw/zinc/89/39/48/520893948.db2.gz KJTDTULFOCCIRW-UHFFFAOYSA-N 0 0 498.627 5.832 50 30 JKEARN CCC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000009357729 520895277 /nfs/dbraw/zinc/89/52/77/520895277.db2.gz GFPOILCIZSXVCS-SGCVIQOPSA-N 0 0 480.431 6.237 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000016734159 520895849 /nfs/dbraw/zinc/89/58/49/520895849.db2.gz PREJAPNFMPUIEN-JTHBVZDNSA-N 0 0 469.965 5.276 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000016732091 520896517 /nfs/dbraw/zinc/89/65/17/520896517.db2.gz DNYUDUNWJAVFBP-VWLOTQADSA-N 0 0 493.531 5.693 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000016734156 520897100 /nfs/dbraw/zinc/89/71/00/520897100.db2.gz PREJAPNFMPUIEN-GMAHTHKFSA-N 0 0 469.965 5.276 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016742168 520897424 /nfs/dbraw/zinc/89/74/24/520897424.db2.gz URWKFMZIOXACRB-VWLOTQADSA-N 0 0 491.540 5.254 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009358795 520908882 /nfs/dbraw/zinc/90/88/82/520908882.db2.gz AQXIHTCOALPYMR-WINIVTDRSA-N 0 0 498.579 5.362 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009424992 520910044 /nfs/dbraw/zinc/91/00/44/520910044.db2.gz HTLKPSLCZRKYTM-HFJWLAOPSA-N 0 0 487.552 5.560 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000016286233 520917909 /nfs/dbraw/zinc/91/79/09/520917909.db2.gz HCILPYIMPFJEKG-BXKMTCNYSA-N 0 0 451.588 5.462 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1 ZINC000009805257 520921812 /nfs/dbraw/zinc/92/18/12/520921812.db2.gz AVJRABXGGVIUID-RCRUUEGKSA-N 0 0 467.613 6.521 50 30 JKEARN CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)cc2)cc1 ZINC000009860937 520922718 /nfs/dbraw/zinc/92/27/18/520922718.db2.gz DJRJWBAPCKRWTC-CHJDUVSTSA-N 0 0 467.613 6.521 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004043528 520922754 /nfs/dbraw/zinc/92/27/54/520922754.db2.gz CFYVZQVTBQZJLF-RUZDIDTESA-N 0 0 450.623 5.623 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3c(ccc4ccccc43)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000001445922 520923910 /nfs/dbraw/zinc/92/39/10/520923910.db2.gz BFVDFZIKBBKTIB-PZGXJGMVSA-N 0 0 462.593 7.237 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004043523 520924351 /nfs/dbraw/zinc/92/43/51/520924351.db2.gz CFYVZQVTBQZJLF-VWLOTQADSA-N 0 0 450.623 5.623 50 30 JKEARN CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc1 ZINC000009111190 520924634 /nfs/dbraw/zinc/92/46/34/520924634.db2.gz JBHBEXNGSREJNZ-PBBNMVCDSA-N 0 0 455.577 6.651 50 30 JKEARN CCN(CC)c1nc(N=NCc2ccc(Br)cc2)nc(Nc2ccc(C)c(Cl)c2)n1 ZINC000006512258 520927821 /nfs/dbraw/zinc/92/78/21/520927821.db2.gz KQVTVJOYZBEESZ-ZMOGYAJESA-N 0 0 488.821 5.632 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N ZINC000013146902 520942801 /nfs/dbraw/zinc/94/28/01/520942801.db2.gz BJZOVPLVGKMJJW-YFNKSVMNSA-N 0 0 467.708 5.736 50 30 aggregator JKEARN CCCCSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C1C(=O)CC(C)(C)CC1=N2 ZINC000020849899 520977734 /nfs/dbraw/zinc/97/77/34/520977734.db2.gz DHYJGVYXYOMLHZ-SFHVURJKSA-N 0 0 451.423 6.135 50 30 JKEARN CCCCSc1nc2n(n1)[C@@H](c1ccc(OCC)c(OC)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850760 520978335 /nfs/dbraw/zinc/97/83/35/520978335.db2.gz XUQUFHNMZMWCPX-NRFANRHFSA-N 0 0 456.612 5.236 50 30 JKEARN CCOC(=O)Nc1sc(N=NCc2cccc(Oc3ccccc3)c2)nc1-c1ccc(C)cc1 ZINC000016751488 520998630 /nfs/dbraw/zinc/99/86/30/520998630.db2.gz ZYUUUTAPWPJGMB-WPWMEQJKSA-N 0 0 472.570 6.925 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009124322 521035036 /nfs/dbraw/zinc/03/50/36/521035036.db2.gz LYBAJULDZWAHPR-YOUPSONNSA-N 0 0 485.536 5.285 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000016730210 521067242 /nfs/dbraw/zinc/06/72/42/521067242.db2.gz IIPDPWZXNSFQJA-UHFFFAOYSA-N 0 0 491.922 6.422 50 30 JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)c1ccccc1 ZINC000009210639 521085004 /nfs/dbraw/zinc/08/50/04/521085004.db2.gz WKKYSLTXJZSPGR-YMSBRDKKSA-N 0 0 469.320 6.293 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccccc1 ZINC000012413082 521089115 /nfs/dbraw/zinc/08/91/15/521089115.db2.gz ZBYDCQLRHRMWPK-DGUDUIIESA-N 0 0 489.568 5.598 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccccc1 ZINC000015022266 521089307 /nfs/dbraw/zinc/08/93/07/521089307.db2.gz ZBYDCQLRHRMWPK-UDCNLSRBSA-N 0 0 489.568 5.598 50 30 JKEARN CCOc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1 ZINC000021722226 521091402 /nfs/dbraw/zinc/09/14/02/521091402.db2.gz HXIWPXXDFSXDEE-SANMLTNESA-N 0 0 471.557 6.527 50 30 JKEARN CCOc1ccc(NC(=O)c2c3c(sc2/N=C/c2cccc(OC)c2OC)CCC3)cc1 ZINC000015945625 521112837 /nfs/dbraw/zinc/11/28/37/521112837.db2.gz DBTZSVKVAMMNOQ-CVKSISIWSA-N 0 0 450.560 5.656 50 30 JKEARN CCCC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccccc2C)C1=O ZINC000009379927 521119342 /nfs/dbraw/zinc/11/93/42/521119342.db2.gz GEXUWVDTFAUNLZ-HHKSSKBBSA-N 0 0 458.425 5.782 50 30 JKEARN CCCC[C@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@](C#N)(c1ccccc1)C2 ZINC000023320962 521164972 /nfs/dbraw/zinc/16/49/72/521164972.db2.gz XBPVCQLNWVBQDD-QYBDOPJKSA-N 0 0 452.620 6.030 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008994407 521166182 /nfs/dbraw/zinc/16/61/82/521166182.db2.gz GYIBCSJATVPADK-VWLOTQADSA-N 0 0 464.562 5.265 50 30 biogenic JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000016994448 521166710 /nfs/dbraw/zinc/16/67/10/521166710.db2.gz IBPWICYXVHFGOD-NDEPHWFRSA-N 0 0 499.567 6.716 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000008742617 521167828 /nfs/dbraw/zinc/16/78/28/521167828.db2.gz DTWIFLYWJQWUHV-PBBNMVCDSA-N 0 0 471.000 6.959 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(N(CC)CC)cc1 ZINC000009353408 521168489 /nfs/dbraw/zinc/16/84/89/521168489.db2.gz YAKRUMJBDUAHQL-NRUKRWIHSA-N 0 0 493.651 6.843 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc2c(c1)OCO2 ZINC000009861260 521168634 /nfs/dbraw/zinc/16/86/34/521168634.db2.gz JJCCOJTXKDVGQL-ACSYHNTCSA-N 0 0 466.537 5.726 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000009087923 521168682 /nfs/dbraw/zinc/16/86/82/521168682.db2.gz IBPWICYXVHFGOD-MUUNZHRXSA-N 0 0 499.567 6.716 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1cccc(Cl)c1 ZINC000009013420 521169146 /nfs/dbraw/zinc/16/91/46/521169146.db2.gz LVBZLEHWWKLCHO-HMILPKGGSA-N 0 0 491.418 7.304 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000009353407 521169238 /nfs/dbraw/zinc/16/92/38/521169238.db2.gz YAKRUMJBDUAHQL-BNHRFMORSA-N 0 0 493.651 6.843 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000009319612 521169254 /nfs/dbraw/zinc/16/92/54/521169254.db2.gz VTTUVDAXVNXSJB-UVDDSOTQSA-N 0 0 496.626 7.434 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1cccc(Cl)c1 ZINC000009013417 521169326 /nfs/dbraw/zinc/16/93/26/521169326.db2.gz LVBZLEHWWKLCHO-VKGTZQKMSA-N 0 0 491.418 7.304 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)c(OC)c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000009300306 521169437 /nfs/dbraw/zinc/16/94/37/521169437.db2.gz XYQBTTPRQOWRMS-UVDDSOTQSA-N 0 0 496.607 6.323 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000002927422 521235401 /nfs/dbraw/zinc/23/54/01/521235401.db2.gz MXVLQFLCMMMBMC-SFBLDSMTSA-N 0 0 459.586 5.789 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009334528 521235469 /nfs/dbraw/zinc/23/54/69/521235469.db2.gz CKLSGKCDRNJTOA-HSZRJFAPSA-N 0 0 488.540 5.925 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000035973785 521236235 /nfs/dbraw/zinc/23/62/35/521236235.db2.gz YUTOJLSLIOJTMJ-OSKSLMEKSA-N 0 0 489.612 5.797 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013710 521236338 /nfs/dbraw/zinc/23/63/38/521236338.db2.gz UDFQJVBQDOZJOF-KPURRNSFSA-N 0 0 496.582 6.225 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OCC ZINC000016393076 521236747 /nfs/dbraw/zinc/23/67/47/521236747.db2.gz OUXZHJQYZQWIKH-RXFWQSSRSA-N 0 0 461.558 5.019 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000008662618 521239331 /nfs/dbraw/zinc/23/93/31/521239331.db2.gz MEVHBAUNGUJYLD-XMMPIXPASA-N 0 0 458.514 5.050 50 30 JKEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4F)nn32)cc1 ZINC000009415295 521240415 /nfs/dbraw/zinc/24/04/15/521240415.db2.gz INFUTWHLSAWLGL-JOCHJYFZSA-N 0 0 450.539 5.130 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccccc2C)C1=O ZINC000033689874 521252943 /nfs/dbraw/zinc/25/29/43/521252943.db2.gz GEXUWVDTFAUNLZ-DJJQPEHWSA-N 0 0 458.425 5.782 50 30 JKEARN CCCC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000009380327 521253629 /nfs/dbraw/zinc/25/36/29/521253629.db2.gz UERXLIRAJGJPEI-DAMKXSJNSA-N 0 0 488.451 5.790 50 30 JKEARN CCCC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000009272714 521253982 /nfs/dbraw/zinc/25/39/82/521253982.db2.gz HOBNKNFDAAXNQZ-FRMXWXCUSA-N 0 0 492.414 5.621 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000726675 521264661 /nfs/dbraw/zinc/26/46/61/521264661.db2.gz MNNSCQITPCOAHO-SANMLTNESA-N 0 0 475.585 5.441 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OCC ZINC000016393079 521265273 /nfs/dbraw/zinc/26/52/73/521265273.db2.gz OUXZHJQYZQWIKH-FNZWTVRRSA-N 0 0 461.558 5.019 50 30 JKEARN CCCCc1ccc(C(C)N=Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1 ZINC000016512901 521266640 /nfs/dbraw/zinc/26/66/40/521266640.db2.gz OIDKGGFPMVDFEZ-UZWMFBFFSA-N 0 0 499.456 7.752 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009270553 521266709 /nfs/dbraw/zinc/26/67/09/521266709.db2.gz ISUGXEQYKHHJIK-FQEVSTJZSA-N 0 0 468.962 5.595 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009065434 521268587 /nfs/dbraw/zinc/26/85/87/521268587.db2.gz HDNZKPZECBWUIW-DEOSSOPVSA-N 0 0 484.577 6.095 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000001077384 521269742 /nfs/dbraw/zinc/26/97/42/521269742.db2.gz LKPXHHSAIDRBPY-OLILMLBXSA-N 0 0 499.567 6.290 50 30 JKEARN CCOc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009415306 521275113 /nfs/dbraw/zinc/27/51/13/521275113.db2.gz PCJQNDFRZUNYMA-OAQYLSRUSA-N 0 0 459.571 5.025 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009178017 521299181 /nfs/dbraw/zinc/29/91/81/521299181.db2.gz ADPRHJVYNKZTON-XMMPIXPASA-N 0 0 484.577 6.095 50 30 JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3OC)C4=O)c2c1 ZINC000011868985 521309366 /nfs/dbraw/zinc/30/93/66/521309366.db2.gz FEGSMLXVRPVQNZ-MXAYSNPKSA-N 0 0 470.477 5.984 50 30 biogenic JKEARN CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccco3)C4=O)c2c1 ZINC000011869400 521309489 /nfs/dbraw/zinc/30/94/89/521309489.db2.gz PWRMBBZMNXZSDR-QQXSKIMKSA-N 0 0 492.483 6.927 50 30 biogenic JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(F)cc3)C4=O)c2c1 ZINC000009210361 521309507 /nfs/dbraw/zinc/30/95/07/521309507.db2.gz GQHGZPQRJOOYMB-MSXFZWOLSA-N 0 0 458.441 6.114 50 30 JKEARN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C)cc2C)[C@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21 ZINC000012320940 521349783 /nfs/dbraw/zinc/34/97/83/521349783.db2.gz VCZNNQKWGFMFQI-MHTMXISKSA-N 0 0 477.564 5.022 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NCc4ccc(Br)cc4)c3c2C1 ZINC000033097082 521363197 /nfs/dbraw/zinc/36/31/97/521363197.db2.gz UABRSSBCIFQUEZ-RNSPVEPZSA-N 0 0 457.441 6.441 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NCc4cccc(Br)c4)c3c2C1 ZINC000033097074 521364247 /nfs/dbraw/zinc/36/42/47/521364247.db2.gz TYPYRPNVTQBBDX-RNSPVEPZSA-N 0 0 457.441 6.441 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NC(C)c4ccc(OC)c(OC)c4)c3c2C1 ZINC000016713288 521367115 /nfs/dbraw/zinc/36/71/15/521367115.db2.gz VXFABPRHRWMLAD-NXZPZOCRSA-N 0 0 452.624 6.086 50 30 JKEARN CCC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 ZINC000002078701 521382746 /nfs/dbraw/zinc/38/27/46/521382746.db2.gz LXSNHLIASGJDJQ-UHFFFAOYSA-N 0 0 494.554 7.474 50 30 JKEARN CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CC[C@H](CC)C2 ZINC000002734421 521406905 /nfs/dbraw/zinc/40/69/05/521406905.db2.gz IWAYYUGVISMYCG-QMMMGPOBSA-N 0 0 499.395 5.846 50 30 JKEARN CCOC(=O)c1c(CS(=O)(=O)c2cccc(C(F)(F)F)c2)oc2c1c(F)c(F)c(F)c2F ZINC000012369031 521406950 /nfs/dbraw/zinc/40/69/50/521406950.db2.gz LAKWRLJPKZNHLQ-UHFFFAOYSA-N 0 0 484.345 5.159 50 30 JKEARN CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cccc(Cl)c1)CC[C@H](C(C)(C)C)C2 ZINC000015946135 521447818 /nfs/dbraw/zinc/44/78/18/521447818.db2.gz BKOXHMUNFFMCES-WMMCOQJOSA-N 0 0 495.088 7.954 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4cccc(C(F)(F)F)c4)NC3=O)o2)cc1 ZINC000036245319 521459015 /nfs/dbraw/zinc/45/90/15/521459015.db2.gz CRGVAASSLQIUKL-DEDYPNTBSA-N 0 0 486.471 6.034 50 30 JKEARN CCOC(=O)c1ccc(-n2c3nc(SCC#N)n4c5ccccc5nc4c3sc2=S)cc1 ZINC000009474073 521461017 /nfs/dbraw/zinc/46/10/17/521461017.db2.gz QOHJIUXMCLCJMW-UHFFFAOYSA-N 0 0 477.596 5.410 50 30 JKEARN CCOc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccc(Cl)cc2)S1(=O)=O ZINC000020575765 521514028 /nfs/dbraw/zinc/51/40/28/521514028.db2.gz TWCHXIAZKRCBNU-MOSHPQCFSA-N 0 0 474.991 5.286 50 30 JKEARN CCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccc(N2CCCCC2)cc1 ZINC000009261580 521514767 /nfs/dbraw/zinc/51/47/67/521514767.db2.gz IMPFTFXCFILLHZ-WRIATZMJSA-N 0 0 465.575 5.038 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000009763412 521522992 /nfs/dbraw/zinc/52/29/92/521522992.db2.gz KZMLCBUUCYESCO-NMLDKSGZSA-N 0 0 488.343 5.488 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000009846389 521532784 /nfs/dbraw/zinc/53/27/84/521532784.db2.gz VGCLBZGQSDDUCT-LAJDHHRJSA-N 0 0 488.343 5.488 50 30 JKEARN CCOc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021722937 521541235 /nfs/dbraw/zinc/54/12/35/521541235.db2.gz AVMCLEJBKGXLJV-VWLOTQADSA-N 0 0 459.571 6.359 50 30 JKEARN CCOc1ccccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(OCc3ccc(F)cc3)cc21 ZINC000020726336 521551942 /nfs/dbraw/zinc/55/19/42/521551942.db2.gz DKDRBBHLOYYWPP-JJKYIXSRSA-N 0 0 493.604 6.055 50 30 JKEARN CCCc1nnc(SCc2c(F)cccc2Cl)n1/N=C/c1cc(Br)ccc1O ZINC000011903646 521572286 /nfs/dbraw/zinc/57/22/86/521572286.db2.gz UUIFVKGAVDCXOX-AUEPDCJTSA-N 0 0 483.794 5.666 50 30 JKEARN CCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000009380752 521579147 /nfs/dbraw/zinc/57/91/47/521579147.db2.gz PNJDJUGDKNSROB-MUUNZHRXSA-N 0 0 466.581 6.542 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000016294092 521579726 /nfs/dbraw/zinc/57/97/26/521579726.db2.gz BMTWDQARBLWGBO-LYZGTLIUSA-N 0 0 483.564 5.783 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000016393605 521589951 /nfs/dbraw/zinc/58/99/51/521589951.db2.gz RNPNUNCJAQVLDQ-WINIVTDRSA-N 0 0 499.636 5.851 50 30 JKEARN CCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000009380753 521590524 /nfs/dbraw/zinc/59/05/24/521590524.db2.gz PNJDJUGDKNSROB-NDEPHWFRSA-N 0 0 466.581 6.542 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2 ZINC000016293975 521590554 /nfs/dbraw/zinc/59/05/54/521590554.db2.gz OTKKHMJWTKMUBZ-SIBVEZHUSA-N 0 0 463.549 5.538 50 30 JKEARN CCOc1ccccc1[C@H]1c2c(C)noc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 ZINC000028052645 521591853 /nfs/dbraw/zinc/59/18/53/521591853.db2.gz 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CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccccc2OCC)c(C)n1 ZINC000032972773 521650235 /nfs/dbraw/zinc/65/02/35/521650235.db2.gz WJOFZQSJALKJRW-UHFFFAOYSA-N 0 0 475.637 5.696 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCC)cc3)c2C)S/C1=N\c1ccccc1 ZINC000009264616 521698388 /nfs/dbraw/zinc/69/83/88/521698388.db2.gz SZSBEWYCRODKTF-ZEHKLFRWSA-N 0 0 459.615 6.507 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002927603 521709591 /nfs/dbraw/zinc/70/95/91/521709591.db2.gz SAUFFGPUSLPGEA-WXVAWEFUSA-N 0 0 490.669 5.411 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br ZINC000002757957 521709626 /nfs/dbraw/zinc/70/96/26/521709626.db2.gz BQJATQCCSQGAMN-HXUWFJFHSA-N 0 0 478.452 5.349 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002775752 521709799 /nfs/dbraw/zinc/70/97/99/521709799.db2.gz UDHZHXKJURZATN-CJFMBICVSA-N 0 0 492.597 5.253 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000002784173 521709876 /nfs/dbraw/zinc/70/98/76/521709876.db2.gz VGMAXINGOJPORV-RUZDIDTESA-N 0 0 463.599 5.743 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F ZINC000002776102 521709998 /nfs/dbraw/zinc/70/99/98/521709998.db2.gz DYULDBTVRKHHRN-KBMIEXCESA-N 0 0 465.590 5.484 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(F)cc1 ZINC000002758829 521710016 /nfs/dbraw/zinc/71/00/16/521710016.db2.gz XMNDGVPJQGFNLI-BCHFMIIMSA-N 0 0 495.616 5.492 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002779784 521710086 /nfs/dbraw/zinc/71/00/86/521710086.db2.gz XOYZLAXRYTWLIB-NLFFAJNJSA-N 0 0 492.597 5.253 50 30 JKEARN COc1c(Br)csc1C(=O)ONC(=N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008618116 521776310 /nfs/dbraw/zinc/77/63/10/521776310.db2.gz OADFZEVFKPAULQ-UHFFFAOYSA-N 0 0 491.207 5.034 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CCC2 ZINC000009984430 521800411 /nfs/dbraw/zinc/80/04/11/521800411.db2.gz GNYNGAAITOHSPM-JOCHJYFZSA-N 0 0 467.660 5.733 50 30 JKEARN CC[C@H](c1ccccc1)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(OC)ccc1OC ZINC000008616774 521801616 /nfs/dbraw/zinc/80/16/16/521801616.db2.gz HQJWOILIFXQHMN-WJHCFOETSA-N 0 0 464.478 5.530 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 ZINC000009983629 521802594 /nfs/dbraw/zinc/80/25/94/521802594.db2.gz RAJZROLEHGOYQJ-OAQYLSRUSA-N 0 0 453.633 5.424 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000009982702 521803076 /nfs/dbraw/zinc/80/30/76/521803076.db2.gz FTJOKJLTVQMJGO-HXOBKFHXSA-N 0 0 467.656 5.957 50 30 JKEARN CCc1ccccc1NC=C1C(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O ZINC000020558977 521851024 /nfs/dbraw/zinc/85/10/24/521851024.db2.gz UTBNQJKQYMXXLA-HZHRSRAPSA-N 0 0 452.963 5.389 50 30 JKEARN CCc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000021722632 521872590 /nfs/dbraw/zinc/87/25/90/521872590.db2.gz JMVZFYUDLAFDSH-NDEPHWFRSA-N 0 0 469.585 6.097 50 30 JKEARN CCc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccc(Cl)cc2)c1C#N ZINC000006135439 521875275 /nfs/dbraw/zinc/87/52/75/521875275.db2.gz ROSSZTNBJUXQAZ-UHFFFAOYSA-N 0 0 498.051 7.542 50 30 JKEARN CCc1ccccc1NC(=O)c1c(/N=C/c2ccc(F)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000015946494 521903500 /nfs/dbraw/zinc/90/35/00/521903500.db2.gz OZERWHILRFRAJZ-SAOCZUBPSA-N 0 0 462.634 7.604 50 30 JKEARN CCc1ccccc1NC(=O)c1c2c(sc1/N=C/c1ccc(OC)c(OC)c1OC)CCCC2 ZINC000015946423 521904425 /nfs/dbraw/zinc/90/44/25/521904425.db2.gz OJPGKWARKUQQJU-LQKURTRISA-N 0 0 478.614 6.218 50 30 JKEARN COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(O)cc3)c2-c2ccccc2)cc1 ZINC000002252286 521930461 /nfs/dbraw/zinc/93/04/61/521930461.db2.gz CSVXCUPHMBGPJZ-RUMWWMSVSA-N 0 0 472.544 7.054 50 30 JKEARN COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCC#N ZINC000003353779 521936457 /nfs/dbraw/zinc/93/64/57/521936457.db2.gz REIQILYJLYMMKT-FUEXJSSKSA-N 0 0 483.735 5.141 50 30 JKEARN COc1cc(/C=C2/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000012418454 521951275 /nfs/dbraw/zinc/95/12/75/521951275.db2.gz VINDPRBIBGPYLW-KVFPXDIISA-N 0 0 474.582 5.385 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000016667710 521952812 /nfs/dbraw/zinc/95/28/12/521952812.db2.gz JIXPNDFYWUSGCP-HYARGMPZSA-N 0 0 461.499 5.074 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)ccc1OC(C)C ZINC000012462882 521969033 /nfs/dbraw/zinc/96/90/33/521969033.db2.gz DIDRNXZOSRYDPG-HZPABMAHSA-N 0 0 472.610 6.908 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)ccc1OC(=O)c1ccccc1 ZINC000033347722 521970868 /nfs/dbraw/zinc/97/08/68/521970868.db2.gz WINXWCYMHUGZGO-STZFKDTASA-N 0 0 464.930 5.459 50 30 JKEARN COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCCCC#N 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6.295 50 30 JKEARN COc1cc(Br)cc2c1OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1C(=O)CC(C)(C)CC1=O ZINC000008985476 522026755 /nfs/dbraw/zinc/02/67/55/522026755.db2.gz ZUXJJAWGQUPQJR-IBGZPJMESA-N 0 0 475.379 5.778 50 30 JKEARN COC(=O)c1ccc(COc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 ZINC000009423898 522045260 /nfs/dbraw/zinc/04/52/60/522045260.db2.gz KJACUDCEGZZFEZ-LGJNPRDNSA-N 0 0 483.520 5.477 50 30 JKEARN CN(C)c1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1Br ZINC000009311835 522131312 /nfs/dbraw/zinc/13/13/12/522131312.db2.gz XJDBIXLFEBFRPN-SXGWCWSVSA-N 0 0 481.213 5.169 50 30 JKEARN CN(C)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000020115264 522132887 /nfs/dbraw/zinc/13/28/87/522132887.db2.gz NQTTYYJHLXXACE-BFNWXZRRSA-N 0 0 451.614 5.371 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009331820 522165848 /nfs/dbraw/zinc/16/58/48/522165848.db2.gz DFIWWTJUHYTFJB-MUAVYFROSA-N 0 0 480.564 5.702 50 30 JKEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009073691 522170928 /nfs/dbraw/zinc/17/09/28/522170928.db2.gz WLKQWXQMHPCOMD-QHCPKHFHSA-N 0 0 498.560 5.483 50 30 JKEARN COc1cc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)cc(OC)c1OC ZINC000011868047 522171453 /nfs/dbraw/zinc/17/14/53/522171453.db2.gz SHNQEHLTYYYJAF-YRNVUSSQSA-N 0 0 487.335 6.135 50 30 JKEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)C)cc2)C3=O)cc(OC)c1OC ZINC000002100081 522172199 /nfs/dbraw/zinc/17/21/99/522172199.db2.gz XAYVUHSZBCVZJG-FMCGGJTJSA-N 0 0 474.509 5.671 50 30 biogenic JKEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c(F)c1)O2 ZINC000002705031 522178150 /nfs/dbraw/zinc/17/81/50/522178150.db2.gz MGRDWCSUPGSFTO-OYKKKHCWSA-N 0 0 470.456 5.090 50 30 JKEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc3c(c1)C[C@H](C)O3)O2 ZINC000016741297 522178967 /nfs/dbraw/zinc/17/89/67/522178967.db2.gz PAJJVJNBGSYVCX-QVMKDISWSA-N 0 0 478.504 5.266 50 30 JKEARN 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COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009086303 523276870 /nfs/dbraw/zinc/27/68/70/523276870.db2.gz USBURGONCTXCSK-DEOSSOPVSA-N 0 0 477.944 5.747 50 30 JKEARN CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@@H](c3cccs3)C4)ccc21 ZINC000016286211 523277621 /nfs/dbraw/zinc/27/76/21/523277621.db2.gz RNACEWABAZNADP-VKGTZQKMSA-N 0 0 496.632 6.411 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3C(C(=O)Nc4ccc(F)cc4)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000016293928 523277829 /nfs/dbraw/zinc/27/78/29/523277829.db2.gz WWFXGZXHAJCJFU-GDLZYMKVSA-N 0 0 493.582 6.560 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009380556 523278068 /nfs/dbraw/zinc/27/80/68/523278068.db2.gz CTABYCHOQWVHKE-RUZDIDTESA-N 0 0 457.526 5.402 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1 ZINC000009460924 523282678 /nfs/dbraw/zinc/28/26/78/523282678.db2.gz SQGYQVFMGHZRJB-DEOSSOPVSA-N 0 0 477.582 5.250 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(F)cc1 ZINC000009462184 523283128 /nfs/dbraw/zinc/28/31/28/523283128.db2.gz PZERWVUMNYBKQJ-AREMUKBSSA-N 0 0 489.543 5.328 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OCCC(C)C)c1 ZINC000009354420 523283443 /nfs/dbraw/zinc/28/34/43/523283443.db2.gz NJWDPXGKZGGISW-BCHFMIIMSA-N 0 0 493.600 5.050 50 30 biogenic JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(OC)cc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009422491 523304264 /nfs/dbraw/zinc/30/42/64/523304264.db2.gz UTYMYXLQQZKQHV-VULFUBBASA-N 0 0 483.520 5.822 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(Br)cc4)c3C)C2=O)c2ccccc21 ZINC000009423899 523304633 /nfs/dbraw/zinc/30/46/33/523304633.db2.gz DYLSTDMGEUUJHS-AFUMVMLFSA-N 0 0 488.381 6.927 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009423863 523304673 /nfs/dbraw/zinc/30/46/73/523304673.db2.gz KNMJJLHIMFPCNK-MZJWZYIUSA-N 0 0 497.547 5.717 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4ccccc4OC)c3C)C2=O)c2cc(OC)ccc21 ZINC000009423152 523305323 /nfs/dbraw/zinc/30/53/23/523305323.db2.gz CTFUKFJHVWSYKU-MZJWZYIUSA-N 0 0 469.537 6.182 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(OC)cc4)c3C)C2=O)c2ccccc21 ZINC000009422624 523305538 /nfs/dbraw/zinc/30/55/38/523305538.db2.gz OSLMPGJDNHNTHK-MFKUBSTISA-N 0 0 453.494 5.814 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(Cl)cc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009422577 523306081 /nfs/dbraw/zinc/30/60/81/523306081.db2.gz VRFDOZLYDFPWSP-DHRITJCHSA-N 0 0 487.939 6.467 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC/C=C/c4ccccc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000009423025 523306934 /nfs/dbraw/zinc/30/69/34/523306934.db2.gz DFXOLFRVVQPNQM-QDVZEILHSA-N 0 0 451.522 6.378 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008991773 523307262 /nfs/dbraw/zinc/30/72/62/523307262.db2.gz VDRGQOWVNOCOML-RPPGKUMJSA-N 0 0 459.929 6.518 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c2ccccc21 ZINC000009423019 523307325 /nfs/dbraw/zinc/30/73/25/523307325.db2.gz NLGMJVSHPUSRHB-ZMOGYAJESA-N 0 0 479.941 5.699 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccc(F)cc4Cl)ccc3C2=O)c2cc(OC)ccc21 ZINC000009422817 523308095 /nfs/dbraw/zinc/30/80/95/523308095.db2.gz LQWYWWOEPPRANG-NSKAYECMSA-N 0 0 477.919 6.658 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2ccccc21 ZINC000009422916 523308399 /nfs/dbraw/zinc/30/83/99/523308399.db2.gz RMZUZIOMUIFOOW-VULFUBBASA-N 0 0 453.494 5.400 50 30 JKEARN COc1ccc(-n2c(C)c(/C(C)=N\OCc3ccc(C(F)(F)F)cc3)cc2-c2ccc(F)cc2)cc1 ZINC000035843470 523312046 /nfs/dbraw/zinc/31/20/46/523312046.db2.gz MIINZPHTVAMMRQ-OHUYPAJKSA-N 0 0 496.504 7.560 50 30 JKEARN CN(Cc1ccccc1)C(=O)Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(C#N)cc2)c1 ZINC000037600875 523331010 /nfs/dbraw/zinc/33/10/10/523331010.db2.gz NPFVOUUUZIBVHM-UHFFFAOYSA-N 0 0 473.576 5.606 50 30 JKEARN COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)c(Br)c2)cc1Br ZINC000009397158 523359823 /nfs/dbraw/zinc/35/98/23/523359823.db2.gz BRWQQOJUVMDWSP-XHQRYOPUSA-N 0 0 454.162 5.462 50 30 JKEARN COc1ccc(/C(C)=N/OCc2cccc(C(=O)Sc3ccc(C(F)(F)F)cc3)c2)cc1OC ZINC000008648481 523363949 /nfs/dbraw/zinc/36/39/49/523363949.db2.gz MMWRUZDOAVLZMJ-MUFRIFMGSA-N 0 0 489.515 6.596 50 30 JKEARN CC[C@@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(C)cc4)cc3)c2C(=O)NC2CC2)C1 ZINC000020562838 523370965 /nfs/dbraw/zinc/37/09/65/523370965.db2.gz RRPSHIMJQTUKPO-SAOCZUBPSA-N 0 0 472.654 6.793 50 30 JKEARN COc1ccc(/C=C/C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)c(OC)c1 ZINC000004018214 523398734 /nfs/dbraw/zinc/39/87/34/523398734.db2.gz KYIRCTSNGGZRTQ-UKTHLTGXSA-N 0 0 490.353 5.871 50 30 JKEARN COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2cccs2)cc1OC ZINC000009272605 523399194 /nfs/dbraw/zinc/39/91/94/523399194.db2.gz GFMHZQBTMCSUNZ-VMPITWQZSA-N 0 0 473.344 5.643 50 30 JKEARN COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2Br)cc1OC ZINC000009216714 523400102 /nfs/dbraw/zinc/40/01/02/523400102.db2.gz HPEQUMDUDPRDRF-JXMROGBWSA-N 0 0 485.305 5.721 50 30 JKEARN COc1ccc(/C=C2/CCC/C(=C/c3ccc(OC)c(Br)c3)C2=O)cc1Br ZINC000020115411 523407432 /nfs/dbraw/zinc/40/74/32/523407432.db2.gz MBOWWLGNTZGSQT-APGQMXJTSA-N 0 0 492.207 6.449 50 30 JKEARN COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c(OC)c1 ZINC000001008189 523413318 /nfs/dbraw/zinc/41/33/18/523413318.db2.gz GESALERPWQKIMG-HYXNHMAPSA-N 0 0 483.593 6.032 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)c(OC)c1OC ZINC000015016579 523428377 /nfs/dbraw/zinc/42/83/77/523428377.db2.gz NAQPZTKYTANZDH-ZMSDRGEISA-N 0 0 482.508 5.799 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccccc3)c(NC(=O)c3cccs3)s2)c(OC)c1 ZINC000008867514 523446528 /nfs/dbraw/zinc/44/65/28/523446528.db2.gz WKBVPYMCAOGMLG-ZVHZXABRSA-N 0 0 464.572 5.587 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c(OC)c1 ZINC000016215439 523447401 /nfs/dbraw/zinc/44/74/01/523447401.db2.gz RVVVLVDPSOSTHT-JVWAILMASA-N 0 0 489.373 6.036 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3cccs3)s2)cc1OC ZINC000016753989 523447486 /nfs/dbraw/zinc/44/74/86/523447486.db2.gz WEEQDZUDPXHOIU-DHRITJCHSA-N 0 0 499.017 6.241 50 30 JKEARN COc1ccc(/C=N/c2ccc(Oc3ccc(/N=C/c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC ZINC000001882099 523451867 /nfs/dbraw/zinc/45/18/67/523451867.db2.gz FSGJGFONGUFJHY-GKTLAHRSSA-N 0 0 496.563 7.015 50 30 JKEARN COc1ccc(/C=N/c2ccc(OCCCOc3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000012368028 523452792 /nfs/dbraw/zinc/45/27/92/523452792.db2.gz ZFENOPXLCIXTMU-VDTYKYKFSA-N 0 0 494.591 7.053 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000009907665 523455090 /nfs/dbraw/zinc/45/50/90/523455090.db2.gz MPHIMVRABONFDG-HRJIBFCWSA-N 0 0 476.642 6.919 50 30 JKEARN COc1ccc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2cccc(Br)c2)cc1 ZINC000015728921 523463038 /nfs/dbraw/zinc/46/30/38/523463038.db2.gz GKBYWYGKESLJSF-UHFFFAOYSA-N 0 0 491.389 5.189 50 30 JKEARN COc1ccc(/N=C2\[C@@H](N3CCCC3)C3(CCCCC3)C(=S)N2c2ccccc2Cl)cc1 ZINC000015861753 523472955 /nfs/dbraw/zinc/47/29/55/523472955.db2.gz VKNLNLDSHBCFIM-LCQNATCMSA-N 0 0 468.066 6.641 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccccc2Br)c1 ZINC000009136370 523541063 /nfs/dbraw/zinc/54/10/63/523541063.db2.gz XCDZYGOIXIMXLY-JLHYYAGUSA-N 0 0 455.279 5.712 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)cc1C ZINC000009009036 523561706 /nfs/dbraw/zinc/56/17/06/523561706.db2.gz QXTPKXBETPMJCC-QFIPXVFZSA-N 0 0 483.351 5.484 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000033534142 523563492 /nfs/dbraw/zinc/56/34/92/523563492.db2.gz LBMGKHRGLUMANQ-HSZRJFAPSA-N 0 0 482.363 5.823 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009380705 523564555 /nfs/dbraw/zinc/56/45/55/523564555.db2.gz BPJGDIUFPNEOGZ-JOCHJYFZSA-N 0 0 483.442 5.506 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000011614462 523566056 /nfs/dbraw/zinc/56/60/56/523566056.db2.gz WJCOBYKOUOYMCK-OAQYLSRUSA-N 0 0 469.324 5.176 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000009312656 523566250 /nfs/dbraw/zinc/56/62/50/523566250.db2.gz OYSCTCXFSMZPQL-SANMLTNESA-N 0 0 496.519 5.354 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC ZINC000009969632 523566662 /nfs/dbraw/zinc/56/66/62/523566662.db2.gz YVJKZSLHANXDTI-OAQYLSRUSA-N 0 0 488.323 5.382 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009334174 523567929 /nfs/dbraw/zinc/56/79/29/523567929.db2.gz ANNKDABEHJBWRB-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009334173 523568935 /nfs/dbraw/zinc/56/89/35/523568935.db2.gz ANNKDABEHJBWRB-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)cc1 ZINC000009177639 523569553 /nfs/dbraw/zinc/56/95/53/523569553.db2.gz XXGUIKXUOGBSBB-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009380706 523570316 /nfs/dbraw/zinc/57/03/16/523570316.db2.gz BPJGDIUFPNEOGZ-QFIPXVFZSA-N 0 0 483.442 5.506 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009073168 523572493 /nfs/dbraw/zinc/57/24/93/523572493.db2.gz QKZNIQZZVVVVLW-QFIPXVFZSA-N 0 0 490.512 5.236 50 30 JKEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2c(Cl)cccc2Cl)C3=O)cc1 ZINC000009303373 523589495 /nfs/dbraw/zinc/58/94/95/523589495.db2.gz NJJNXSOTCGFORZ-FMCGGJTJSA-N 0 0 455.293 5.880 50 30 JKEARN CC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000009272305 523606264 /nfs/dbraw/zinc/60/62/64/523606264.db2.gz KSLRPAAVPFEONW-JJGJMRCDSA-N 0 0 460.397 5.010 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(SC)c2)c1C ZINC000032973361 523634390 /nfs/dbraw/zinc/63/43/90/523634390.db2.gz ZHFZYWBFAJZAIF-UHFFFAOYSA-N 0 0 470.042 5.336 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(Cl)cc2C)c1C ZINC000032973475 523634519 /nfs/dbraw/zinc/63/45/19/523634519.db2.gz VUZZNLRZASUBJK-UHFFFAOYSA-N 0 0 494.083 6.220 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Cl)Nc2cccc(C)c2C)c1C ZINC000032973388 523635256 /nfs/dbraw/zinc/63/52/56/523635256.db2.gz RYLVHTLBSYMXBT-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1cccc(Cl)c1 ZINC000020561587 523662216 /nfs/dbraw/zinc/66/22/16/523662216.db2.gz ZFVQNKGLXSUZHH-GNOCETLISA-N 0 0 486.008 5.219 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1OCc1ccccc1 ZINC000012385068 523665570 /nfs/dbraw/zinc/66/55/70/523665570.db2.gz RQGYLJXDHNPZEM-OTGIWPJISA-N 0 0 468.553 5.497 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000020560988 523666987 /nfs/dbraw/zinc/66/69/87/523666987.db2.gz PIMMQBJFTSQWFM-NREPNLDQSA-N 0 0 499.607 5.452 50 30 JKEARN CN1C(=O)/C(=C/c2c3ccccc3cc3ccccc32)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000009720943 523672894 /nfs/dbraw/zinc/67/28/94/523672894.db2.gz VXOBTBHRXBOEJC-OQJTVLEQSA-N 0 0 479.605 6.063 50 30 JKEARN CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OCc4ccccc4C#N)cc3)o2)SC1=S ZINC000033556517 523674602 /nfs/dbraw/zinc/67/46/02/523674602.db2.gz CBFYJKCOWQJWJO-MTJSOVHGSA-N 0 0 460.536 5.006 50 30 JKEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009216247 523700351 /nfs/dbraw/zinc/70/03/51/523700351.db2.gz NTASYDQNQVDXNV-PUBOWXGGSA-N 0 0 459.852 5.088 50 30 JKEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000012468383 523706731 /nfs/dbraw/zinc/70/67/31/523706731.db2.gz OLBBLVRNJSQCFD-MSUPTPDXSA-N 0 0 476.307 5.602 50 30 JKEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1cc2cc(C)ccc2nc1Cl ZINC000009292947 523708948 /nfs/dbraw/zinc/70/89/48/523708948.db2.gz DICDIQKFTTXKKP-IPPBACCNSA-N 0 0 452.949 6.186 50 30 JKEARN CN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000009846372 523723947 /nfs/dbraw/zinc/72/39/47/523723947.db2.gz 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CCc1ccc(-n2c3nc(SCC#N)n(-c4ccc(C)cc4)c(=O)c3sc2=S)cc1 ZINC000003034818 523867792 /nfs/dbraw/zinc/86/77/92/523867792.db2.gz SGXJRSMZYUMHNC-UHFFFAOYSA-N 0 0 450.614 5.454 50 30 JKEARN COc1ccc(C2=C(/C=N/Cc3ccccc3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000009166780 523870621 /nfs/dbraw/zinc/87/06/21/523870621.db2.gz MRSBMLLXPDRXKN-YXGHVCOTSA-N 0 0 475.588 7.219 50 30 JKEARN COc1ccc(C2=C(/C=N/Cc3ccccc3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000009057583 523870819 /nfs/dbraw/zinc/87/08/19/523870819.db2.gz MRSBMLLXPDRXKN-LVWIFPILSA-N 0 0 475.588 7.219 50 30 JKEARN CCc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)S2)cc1 ZINC000016161396 523874753 /nfs/dbraw/zinc/87/47/53/523874753.db2.gz LEYNKMOEXRRXQV-WSDLNYQXSA-N 0 0 460.628 6.098 50 30 JKEARN COc1ccc(C2CC(=O)C(=CNc3ccc(-c4nc5ccc(C)cc5s4)cc3)C(=O)C2)cc1 ZINC000001415528 523882721 /nfs/dbraw/zinc/88/27/21/523882721.db2.gz DGKRJEUGUSGXLZ-UHFFFAOYSA-N 0 0 468.578 6.292 50 30 JKEARN 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6.543 50 30 JKEARN CCc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1 ZINC000021722861 524013090 /nfs/dbraw/zinc/01/30/90/524013090.db2.gz IWRCJVCFTXMAST-RUZDIDTESA-N 0 0 464.612 5.680 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009763511 524019655 /nfs/dbraw/zinc/01/96/55/524019655.db2.gz UIRURFCSHLSIRZ-AOKXBXCXSA-N 0 0 497.979 5.648 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccccc2)cc1 ZINC000013879980 524020134 /nfs/dbraw/zinc/02/01/34/524020134.db2.gz RAWWTYVKXZWZJR-AOKXBXCXSA-N 0 0 479.989 5.509 50 30 JKEARN COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(Cl)cc2)cc1 ZINC000009850362 524020177 /nfs/dbraw/zinc/02/01/77/524020177.db2.gz SREAEMUGAYSSMR-DCBAJMHUSA-N 0 0 497.979 5.648 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009846412 524020470 /nfs/dbraw/zinc/02/04/70/524020470.db2.gz WAZNIIHWPHYARI-YRUIYKTESA-N 0 0 497.979 5.648 50 30 JKEARN 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CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013700 524033660 /nfs/dbraw/zinc/03/36/60/524033660.db2.gz LGKVQCRWNYCUOJ-RNWIMVQKSA-N 0 0 480.583 6.388 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013698 524033879 /nfs/dbraw/zinc/03/38/79/524033879.db2.gz LGKVQCRWNYCUOJ-MUAVYFROSA-N 0 0 480.583 6.388 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009435242 524034086 /nfs/dbraw/zinc/03/40/86/524034086.db2.gz JYHSUBHBQAZKPT-MUUNZHRXSA-N 0 0 499.607 5.751 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\CCc2ccccc2)N(c2ccc(F)cc2)C1=O ZINC000004105647 524035927 /nfs/dbraw/zinc/03/59/27/524035927.db2.gz HEZBXPABXAXDHH-SMTACHQSSA-N 0 0 461.587 5.915 50 30 JKEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)cc1 ZINC000009483156 524051180 /nfs/dbraw/zinc/05/11/80/524051180.db2.gz XBLCOFWIHFFTTL-PMERELPUSA-N 0 0 495.623 5.628 50 30 JKEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1 ZINC000009483329 524051412 /nfs/dbraw/zinc/05/14/12/524051412.db2.gz WRDRWIGWSHSIMM-NDEPHWFRSA-N 0 0 485.584 5.221 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004417620 524051957 /nfs/dbraw/zinc/05/19/57/524051957.db2.gz XTMZXQQSYZEIJB-OUTSHDOLSA-N 0 0 469.625 6.487 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009435243 524052693 /nfs/dbraw/zinc/05/26/93/524052693.db2.gz JYHSUBHBQAZKPT-NDEPHWFRSA-N 0 0 499.607 5.751 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000009272673 524052710 /nfs/dbraw/zinc/05/27/10/524052710.db2.gz DIPOGDLFCOBAJA-MHZLTWQESA-N 0 0 485.580 5.361 50 30 JKEARN CCc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000016807398 524056811 /nfs/dbraw/zinc/05/68/11/524056811.db2.gz IEWALKCQPREZKF-HSZRJFAPSA-N 0 0 485.653 6.134 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729031 524071100 /nfs/dbraw/zinc/07/11/00/524071100.db2.gz ICVRXBXEELLUKP-UHFFFAOYSA-N 0 0 478.999 5.468 50 30 JKEARN Cc1ccc2oc(-c3cccc(/N=C/C=C/c4ccc(Br)c([N+](=O)[O-])c4)c3)nc2c1 ZINC000001955203 524085980 /nfs/dbraw/zinc/08/59/80/524085980.db2.gz OXGCBMWRHWUEEE-UMKNWRDPSA-N 0 0 462.303 6.890 50 30 JKEARN Cc1ccc2occ([C@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)C[C@@H](c3ccco3)C4)c(=O)c2c1 ZINC000016294160 524098089 /nfs/dbraw/zinc/09/80/89/524098089.db2.gz PXNKFBJRHXCRJP-MYUZEXMDSA-N 0 0 499.563 5.542 50 30 JKEARN Cc1ccc2occ([C@@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)C[C@H](c3ccco3)C4)c(=O)c2c1 ZINC000016294155 524099014 /nfs/dbraw/zinc/09/90/14/524099014.db2.gz PXNKFBJRHXCRJP-DNOBIOAJSA-N 0 0 499.563 5.542 50 30 JKEARN Cc1ccc2occ([C@H]3C(C(=O)OC(C)C)=C(C)NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1 ZINC000008857096 524099466 /nfs/dbraw/zinc/09/94/66/524099466.db2.gz JBPQQTUFYUHJOS-NSYGIPOTSA-N 0 0 489.593 5.476 50 30 JKEARN Cc1ccc2occ([C@@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1 ZINC000016426393 524099513 /nfs/dbraw/zinc/09/95/13/524099513.db2.gz DZDNNJMLGREJLW-WRHNGFHOSA-N 0 0 482.605 6.759 50 30 JKEARN C[C@H]1CCCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])C1 ZINC000015188196 524106047 /nfs/dbraw/zinc/10/60/47/524106047.db2.gz HFBQJIQSAIEYNW-ADSBAMQRSA-N 0 0 495.623 7.294 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@H](c2ccccc2Cl)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850402 524107908 /nfs/dbraw/zinc/10/79/08/524107908.db2.gz QOZDWHGOJALSCH-HSZRJFAPSA-N 0 0 479.049 6.499 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000009302083 524109375 /nfs/dbraw/zinc/10/93/75/524109375.db2.gz XVHIYMPLOIENNY-JOCHJYFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2cccc(F)c2)cc1 ZINC000002844418 524109442 /nfs/dbraw/zinc/10/94/42/524109442.db2.gz SNESJKGIEDORGI-NFQMXDRXSA-N 0 0 487.527 5.532 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000010013586 524109625 /nfs/dbraw/zinc/10/96/25/524109625.db2.gz NETSHIJARFEVOU-RBTNQOKQSA-N 0 0 482.555 5.835 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC(C)C ZINC000020568855 524109720 /nfs/dbraw/zinc/10/97/20/524109720.db2.gz OKWJMZOODBKPOM-AREMUKBSSA-N 0 0 491.584 5.073 50 30 JKEARN Cc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)sc3n2)c1 ZINC000013574781 524109704 /nfs/dbraw/zinc/10/97/04/524109704.db2.gz YMMLDXRNDRTNTQ-SDNWHVSQSA-N 0 0 495.629 7.064 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000000710561 524110709 /nfs/dbraw/zinc/11/07/09/524110709.db2.gz VEIVWQIPINGPQX-HHHXNRCGSA-N 0 0 453.538 5.560 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(F)c(F)c2)cc1 ZINC000000709941 524110733 /nfs/dbraw/zinc/11/07/33/524110733.db2.gz PHFDQBAFBDILEF-XMMPIXPASA-N 0 0 467.512 5.321 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC ZINC000009275650 524111836 /nfs/dbraw/zinc/11/18/36/524111836.db2.gz JQPBGJJMADCGNS-OAQYLSRUSA-N 0 0 490.512 5.236 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009122080 524112770 /nfs/dbraw/zinc/11/27/70/524112770.db2.gz DQVZZZJCEOCIGL-OAQYLSRUSA-N 0 0 460.511 5.298 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000009008311 524112823 /nfs/dbraw/zinc/11/28/23/524112823.db2.gz GFWZBAHUIYYPOZ-OAQYLSRUSA-N 0 0 460.486 5.227 50 30 JKEARN Cc1cccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2-c2ccccc2)c1 ZINC000009982841 524125477 /nfs/dbraw/zinc/12/54/77/524125477.db2.gz YJRKTKCGSMYVGA-UHFFFAOYSA-N 0 0 453.571 5.282 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4C)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009942534 524135765 /nfs/dbraw/zinc/13/57/65/524135765.db2.gz RLDUQWQESFHQDI-QFIPXVFZSA-N 0 0 487.625 5.580 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)c1 ZINC000016960312 524136755 /nfs/dbraw/zinc/13/67/55/524136755.db2.gz JGFQWMYAPQVGTN-FQEVSTJZSA-N 0 0 463.534 5.187 50 30 JKEARN Cc1cccc(-n2ncc(C(=O)Nc3ccc(CC#N)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000009227960 524146197 /nfs/dbraw/zinc/14/61/97/524146197.db2.gz LGXMIQAIATUNFH-UHFFFAOYSA-N 0 0 499.615 5.614 50 30 JKEARN Cc1ccc(C)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1 ZINC000021722186 524147257 /nfs/dbraw/zinc/14/72/57/524147257.db2.gz YPHKHLDQQSESAN-SANMLTNESA-N 0 0 455.558 6.745 50 30 JKEARN C[C@@H]1CCCC[C@H]1NC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000004529188 524152393 /nfs/dbraw/zinc/15/23/93/524152393.db2.gz GYZVCLKVGZRPEX-AUUYWEPGSA-N 0 0 451.386 5.133 50 30 JKEARN Cc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 ZINC000002205675 524156064 /nfs/dbraw/zinc/15/60/64/524156064.db2.gz ATEXNTGKAKDCKF-CCVNUDIWSA-N 0 0 454.921 5.263 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC ZINC000001203281 524170492 /nfs/dbraw/zinc/17/04/92/524170492.db2.gz MVMLAIXRVATISP-HRFSGMKKSA-N 0 0 487.596 5.551 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009237504 524170668 /nfs/dbraw/zinc/17/06/68/524170668.db2.gz NDFUAZBQJCMAMX-QFIPXVFZSA-N 0 0 474.538 5.606 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009123705 524170988 /nfs/dbraw/zinc/17/09/88/524170988.db2.gz FTIQCGYQNJLKLM-IBGZPJMESA-N 0 0 454.935 5.205 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009334039 524171569 /nfs/dbraw/zinc/17/15/69/524171569.db2.gz NRRQQQSWZWFHQP-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000009042814 524174275 /nfs/dbraw/zinc/17/42/75/524174275.db2.gz HXDYHADHSYFBPH-FQEVSTJZSA-N 0 0 492.578 5.466 50 30 JKEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)c1 ZINC000033027178 524182956 /nfs/dbraw/zinc/18/29/56/524182956.db2.gz LKBMESBWBABEMK-UHFFFAOYSA-N 0 0 488.975 5.982 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009597333 524187886 /nfs/dbraw/zinc/18/78/86/524187886.db2.gz UGFDXWOSTLHUQG-OAQYLSRUSA-N 0 0 473.598 5.271 50 30 JKEARN Cc1cc(C(F)(F)F)nc2sc(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)c(N)c21 ZINC000013574631 524206221 /nfs/dbraw/zinc/20/62/21/524206221.db2.gz GMGFCZLGPTXVHO-CMDGGOBGSA-N 0 0 487.528 6.416 50 30 JKEARN COc1ccc(Cl)cc1NC=C1C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O ZINC000020575689 524216412 /nfs/dbraw/zinc/21/64/12/524216412.db2.gz YKTRZOOSOAPLLE-NDENLUEZSA-N 0 0 474.991 5.205 50 30 JKEARN Cc1cc(C)c(C#N)c(SCC2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)n1 ZINC000005941671 524216776 /nfs/dbraw/zinc/21/67/76/524216776.db2.gz XVHNHSDWXODEOS-UHFFFAOYSA-N 0 0 461.590 6.715 50 30 JKEARN Cc1cccc(C(=O)Oc2ccccc2/C=N/n2c(=O)c3ccccc3nc2-c2ccc(Cl)cc2)c1 ZINC000009805588 524227346 /nfs/dbraw/zinc/22/73/46/524227346.db2.gz MFRXTOVHSUSSPN-FDAWAROLSA-N 0 0 493.950 6.127 50 30 JKEARN Cc1cccc(C)c1N=C1SC(=Cc2c[nH]nc2-c2ccccc2)C(=O)N1c1ccccc1 ZINC000012462881 524245095 /nfs/dbraw/zinc/24/50/95/524245095.db2.gz AFGKMFUCZQYEDJ-SWERBRGPSA-N 0 0 450.567 6.502 50 30 JKEARN C[C@@H]1CCCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])C1 ZINC000015188194 524248470 /nfs/dbraw/zinc/24/84/70/524248470.db2.gz HFBQJIQSAIEYNW-QTEAWJPNSA-N 0 0 495.623 7.294 50 30 JKEARN COc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c2ccccc2n1 ZINC000016392159 524267485 /nfs/dbraw/zinc/26/74/85/524267485.db2.gz AYNFFFDVZLLBJB-UHFFFAOYSA-N 0 0 453.567 6.365 50 30 JKEARN COc1ccccc1-n1c(=O)c2c(nc1N/N=C/c1ccccc1)-c1ccccc1CC21CCCCC1 ZINC000009042796 524297787 /nfs/dbraw/zinc/29/77/87/524297787.db2.gz FYGCUNCVOBIEQG-RUMWWMSVSA-N 0 0 490.607 6.112 50 30 JKEARN Cc1cc(C)c(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3Cl)C2=O)c(C)c1 ZINC000003041822 524305707 /nfs/dbraw/zinc/30/57/07/524305707.db2.gz IOVFLWLJMNJIHM-NFFVHWSESA-N 0 0 463.006 5.503 50 30 JKEARN COc1ccccc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1C1CCCCC1 ZINC000004108379 524329018 /nfs/dbraw/zinc/32/90/18/524329018.db2.gz MOFMFKKVJZRCRW-QDJRPKQISA-N 0 0 451.617 6.002 50 30 JKEARN COc1ccccc1C(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cc(F)cc(F)c1 ZINC000022710386 524346265 /nfs/dbraw/zinc/34/62/65/524346265.db2.gz ZSVFEPGIFHWGSH-JWIGPWBQSA-N 0 0 474.507 6.040 50 30 JKEARN Cc1cc(C)c2c(n1)sc1c2ncn(/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1=O ZINC000008636934 524350249 /nfs/dbraw/zinc/35/02/49/524350249.db2.gz ARKISRHTERAVJC-KKMKTNMSSA-N 0 0 482.594 5.419 50 30 JKEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O ZINC000009210115 524362440 /nfs/dbraw/zinc/36/24/40/524362440.db2.gz DWIRCYIGVTXZIM-MTJSOVHGSA-N 0 0 451.272 5.293 50 30 JKEARN COc1ccc(NC(=NC(=O)Nc2ccc(Cl)cc2Cl)Nc2nc(C)cc(C)n2)cc1 ZINC000009235787 524377515 /nfs/dbraw/zinc/37/75/15/524377515.db2.gz QYXZKDWYADFBCO-UHFFFAOYSA-N 0 0 459.337 5.521 50 30 JKEARN COc1ccc(N/N=C(/C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 ZINC000013648368 524379328 /nfs/dbraw/zinc/37/93/28/524379328.db2.gz DJWXWIUIIGUMMN-ONUIUJJFSA-N 0 0 481.331 5.027 50 30 JKEARN Cc1ccc(CN2C(=O)/C(=N\NC(=S)Nc3cccc(C)c3)c3cc(Br)ccc32)cc1 ZINC000003043968 524426388 /nfs/dbraw/zinc/42/63/88/524426388.db2.gz DLTOEJLUVIMEOT-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(C)cc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000020103726 524435266 /nfs/dbraw/zinc/43/52/66/524435266.db2.gz PQBNBVQDAREKHT-UHFFFAOYSA-N 0 0 467.653 7.189 50 30 JKEARN Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(Cl)c3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000009775640 524435329 /nfs/dbraw/zinc/43/53/29/524435329.db2.gz JNDUCUKZHGLBST-UHFFFAOYSA-N 0 0 488.071 7.534 50 30 JKEARN Cc1cc(C)cc(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1 ZINC000003041185 524435731 /nfs/dbraw/zinc/43/57/31/524435731.db2.gz GMJQQRVAYYGFRM-SLMZUGIISA-N 0 0 466.969 5.333 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccncc3)cc2)c1 ZINC000009507778 524447916 /nfs/dbraw/zinc/44/79/16/524447916.db2.gz CUKUASDSVUUJTQ-SANMLTNESA-N 0 0 480.520 5.341 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccncc3)cc2)c1 ZINC000009461228 524448070 /nfs/dbraw/zinc/44/80/70/524448070.db2.gz DHDWITCMRPVPIF-HHHXNRCGSA-N 0 0 491.547 5.143 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccncc3)cc2)c1 ZINC000009507074 524448550 /nfs/dbraw/zinc/44/85/50/524448550.db2.gz DHDWITCMRPVPIF-MHZLTWQESA-N 0 0 491.547 5.143 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)cc2)c1 ZINC000009435235 524448618 /nfs/dbraw/zinc/44/86/18/524448618.db2.gz NOKWFMNAJSWPBV-MHZLTWQESA-N 0 0 495.531 5.651 50 30 JKEARN Cc1cccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N3)c1 ZINC000009942471 524462261 /nfs/dbraw/zinc/46/22/61/524462261.db2.gz ALKJPHDCSFRAQF-NRFANRHFSA-N 0 0 492.044 6.225 50 30 JKEARN Cc1cccc(CSc2nc3n(n2)[C@H](c2ccc(Cl)cc2Cl)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850361 524463831 /nfs/dbraw/zinc/46/38/31/524463831.db2.gz BLCGICCONVPONG-JOCHJYFZSA-N 0 0 499.467 6.844 50 30 JKEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016294020 524469229 /nfs/dbraw/zinc/46/92/29/524469229.db2.gz MJFMFBQRIZYTBA-NDEPHWFRSA-N 0 0 480.564 6.094 50 30 JKEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3cc(Cl)ccc3C)S2(=O)=O)cc1 ZINC000020575693 524485622 /nfs/dbraw/zinc/48/56/22/524485622.db2.gz DUXNSIMXZWUNEU-NDENLUEZSA-N 0 0 458.992 5.505 50 30 JKEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccc(F)c(Cl)c3)S2(=O)=O)cc1 ZINC000020575677 524486051 /nfs/dbraw/zinc/48/60/51/524486051.db2.gz MISVKWJUKZYYLW-ODLFYWEKSA-N 0 0 462.955 5.335 50 30 JKEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccccc3C(F)(F)F)S2(=O)=O)cc1 ZINC000020558790 524486331 /nfs/dbraw/zinc/48/63/31/524486331.db2.gz FWTVAHONBARXDH-HYARGMPZSA-N 0 0 472.488 5.500 50 30 JKEARN Cc1cccc(Cn2cc(/C=N/NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)c1 ZINC000020408129 524492481 /nfs/dbraw/zinc/49/24/81/524492481.db2.gz FZXAEKCEVLCLEZ-OGLMXYFKSA-N 0 0 459.615 5.608 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NCc3c4ccccc4cc4ccccc43)nc(Nc3ccc(C)cc3)n2)n1 ZINC000008385125 524497707 /nfs/dbraw/zinc/49/77/07/524497707.db2.gz TWOHMAVMJPZSMK-FDAWAROLSA-N 0 0 498.594 6.479 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000016425714 524507880 /nfs/dbraw/zinc/50/78/80/524507880.db2.gz IDVNQNXJIIYYGT-UHFFFAOYSA-N 0 0 477.895 6.032 50 30 JKEARN COc1ccc(NC(=O)CSc2nc3c4ccccc4nnc3c(-c3ccc(C)cc3)c2C#N)cc1 ZINC000008411786 524510353 /nfs/dbraw/zinc/51/03/53/524510353.db2.gz LQHHFYOTMUWBFO-UHFFFAOYSA-N 0 0 491.576 5.765 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729030 524529615 /nfs/dbraw/zinc/52/96/15/524529615.db2.gz FEMDSWVQOIRKDX-UHFFFAOYSA-N 0 0 464.972 5.214 50 30 JKEARN Cc1cccc(NN=C2C(=O)N(Cc3c(F)cccc3Cl)c3ccc(Br)cc32)c1 ZINC000020615755 524530287 /nfs/dbraw/zinc/53/02/87/524530287.db2.gz WNKLFBOTBKOINC-SZXQPVLSSA-N 0 0 472.745 5.913 50 30 JKEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)n1 ZINC000009008786 524531770 /nfs/dbraw/zinc/53/17/70/524531770.db2.gz AWJUNLCKTSHNJU-DEOSSOPVSA-N 0 0 468.534 6.027 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2OC)cc1 ZINC000009264197 524560666 /nfs/dbraw/zinc/56/06/66/524560666.db2.gz BMBMLXQCENXSPO-MHZLTWQESA-N 0 0 469.541 5.916 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)c2cccc3ccccc32)n1 ZINC000009971314 524577392 /nfs/dbraw/zinc/57/73/92/524577392.db2.gz OHFVOPSFWHZBID-UHFFFAOYSA-N 0 0 462.557 5.169 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1Cl ZINC000006015361 524586864 /nfs/dbraw/zinc/58/68/64/524586864.db2.gz VMNFGUWWRMGQRB-NRFANRHFSA-N 0 0 457.357 5.609 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000006015359 524586989 /nfs/dbraw/zinc/58/69/89/524586989.db2.gz NYASVJIDKTVDPG-LJAQVGFWSA-N 0 0 494.591 5.881 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000006137220 524587623 /nfs/dbraw/zinc/58/76/23/524587623.db2.gz NYASVJIDKTVDPG-GDLZYMKVSA-N 0 0 494.591 5.881 50 30 JKEARN Cc1cccc(NC(=O)COc2ccc(Cl)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1 ZINC000000665814 524599462 /nfs/dbraw/zinc/59/94/62/524599462.db2.gz VHIWAEQEPWQZOM-UHFFFAOYSA-N 0 0 490.987 5.367 50 30 JKEARN COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1 ZINC000002188702 524599800 /nfs/dbraw/zinc/59/98/00/524599800.db2.gz AXWHZSSEJXDUGJ-RPPGKUMJSA-N 0 0 485.993 6.579 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2cccs2)C[C@H](C(C)(C)C)CC3)cc1 ZINC000009907643 524622916 /nfs/dbraw/zinc/62/29/16/524622916.db2.gz MIUZLZGLCCHBLE-KSXCTLEASA-N 0 0 452.645 6.972 50 30 JKEARN COc1ccccc1NC(=O)c1c(/N=C/c2ccc(OC)c(OC)c2OC)sc2c1CC[C@H](C)C2 ZINC000009907689 524623157 /nfs/dbraw/zinc/62/31/57/524623157.db2.gz KLOGRBCNCQVVRH-SSVJFZKPSA-N 0 0 494.613 5.910 50 30 JKEARN COc1ccccc1NC(=O)c1c(/N=C/c2cccc(OC)c2OC)sc2c1CC[C@@H](C)C2 ZINC000009907632 524623414 /nfs/dbraw/zinc/62/34/14/524623414.db2.gz XYUZQULWUNCGEN-WJGWSCHNSA-N 0 0 464.587 5.902 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N3)cc1 ZINC000006143651 524646944 /nfs/dbraw/zinc/64/69/44/524646944.db2.gz XLLOQLIKKGQMDY-HXUWFJFHSA-N 0 0 498.435 6.242 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1 ZINC000016345553 524648375 /nfs/dbraw/zinc/64/83/75/524648375.db2.gz NEJZMWJVWOAKAT-HXUWFJFHSA-N 0 0 463.990 5.589 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)c(C)c1 ZINC000020134144 524650269 /nfs/dbraw/zinc/65/02/69/524650269.db2.gz WBDHZMYFSAWUFU-QFIPXVFZSA-N 0 0 450.995 5.863 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=N3)c(C)c1 ZINC000020850704 524650430 /nfs/dbraw/zinc/65/04/30/524650430.db2.gz COCGHTHHEOGDSZ-HSZRJFAPSA-N 0 0 479.049 6.499 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@@H](c2ccccc2Cl)C2C(=O)CC(C)(C)CC2=N3)c(C)c1 ZINC000020850689 524650664 /nfs/dbraw/zinc/65/06/64/524650664.db2.gz XPIBVOHMMYIYSQ-QHCPKHFHSA-N 0 0 479.049 6.499 50 30 JKEARN Cc1cccc(Nc2nc(N=NCc3ccc(Br)cc3)nc(N3CCC(C)CC3)n2)c1C ZINC000016675743 524700534 /nfs/dbraw/zinc/70/05/34/524700534.db2.gz JEIHOVAYVNCVEE-CVKSISIWSA-N 0 0 494.441 5.677 50 30 JKEARN Cc1cccc(Nc2nc(N=NCc3c[nH]nc3-c3ccccc3)nc(N3CCC(C)CC3)n2)c1C ZINC000016675828 524700664 /nfs/dbraw/zinc/70/06/64/524700664.db2.gz BTYSZYIQMHLNPG-STBIYBPSSA-N 0 0 481.608 5.304 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3cccc4ccccc43)nc(NCc3ccco3)n2)cc1 ZINC000015162564 524720228 /nfs/dbraw/zinc/72/02/28/524720228.db2.gz QFSXPPLUVUFRMH-NTFVMDSBSA-N 0 0 465.517 5.428 50 30 JKEARN Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)S1 ZINC000009057138 524720552 /nfs/dbraw/zinc/72/05/52/524720552.db2.gz PWCOFPGXTWWXFA-MTJSOVHGSA-N 0 0 471.434 7.345 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc43)sc2C1 ZINC000002729715 524722170 /nfs/dbraw/zinc/72/21/70/524722170.db2.gz OAGOWGKZJXWFLE-CQSZACIVSA-N 0 0 492.431 7.519 50 30 JKEARN COc1ccc(Nc2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)cc1 ZINC000033324448 524722394 /nfs/dbraw/zinc/72/23/94/524722394.db2.gz SCFWGCMOPGMZAJ-UHFFFAOYSA-N 0 0 466.291 5.900 50 30 JKEARN Cc1ccc(Cl)cc1NC=C1C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O ZINC000020575801 524729704 /nfs/dbraw/zinc/72/97/04/524729704.db2.gz YCFPDZPFYKLNLY-ODLFYWEKSA-N 0 0 462.955 5.335 50 30 JKEARN Cc1ccc(Cl)cc1N1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]CCc2ccccc2)CC1 ZINC000015786619 524731329 /nfs/dbraw/zinc/73/13/29/524731329.db2.gz KURYRCYPYQUOFN-UHFFFAOYSA-N 0 0 477.008 5.179 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000022611929 524743433 /nfs/dbraw/zinc/74/34/33/524743433.db2.gz ILBFQLYDJKWIBY-RBTNQOKQSA-N 0 0 471.597 5.933 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000010013508 524743528 /nfs/dbraw/zinc/74/35/28/524743528.db2.gz TZUXUEZXMKINLA-HSZRJFAPSA-N 0 0 452.501 5.216 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2 ZINC000020322820 524743620 /nfs/dbraw/zinc/74/36/20/524743620.db2.gz FIRGYOSBDYNSBK-PZGXJGMVSA-N 0 0 497.566 5.939 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000020058107 524744789 /nfs/dbraw/zinc/74/47/89/524744789.db2.gz VBYYTFZTUAOOMF-CCLHPLFOSA-N 0 0 457.570 5.543 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3cc(C)ccc3C)nn21 ZINC000020850444 524746187 /nfs/dbraw/zinc/74/61/87/524746187.db2.gz WVILIIIZGXQCCV-XMMPIXPASA-N 0 0 474.630 5.854 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(Br)c1 ZINC000009272511 524747511 /nfs/dbraw/zinc/74/75/11/524747511.db2.gz ZJKIDXVMCGTWGJ-OAQYLSRUSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N ZINC000016034253 524763431 /nfs/dbraw/zinc/76/34/31/524763431.db2.gz OZLHIOHWBXMVOC-NXCFDTQHSA-N 0 0 465.940 5.633 50 30 JKEARN COc1ccc(OC)c(/C=C2\CC(c3ccccc3)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1 ZINC000020115493 524800854 /nfs/dbraw/zinc/80/08/54/524800854.db2.gz BGHIXSOWVQQHBE-MUPYBJATSA-N 0 0 470.565 6.335 50 30 JKEARN COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1 ZINC000015945575 524801646 /nfs/dbraw/zinc/80/16/46/524801646.db2.gz FSFRNXDBSIVUKY-HJHSVFMCSA-N 0 0 476.642 6.919 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000015413732 524802143 /nfs/dbraw/zinc/80/21/43/524802143.db2.gz YTLMLEWYPAMDSY-QYBDOPJKSA-N 0 0 470.594 5.757 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000012416380 524802800 /nfs/dbraw/zinc/80/28/00/524802800.db2.gz WFUQZMQFCWZETK-QLXKLKPCSA-N 0 0 488.584 5.896 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 ZINC000000781629 524804274 /nfs/dbraw/zinc/80/42/74/524804274.db2.gz GEZUYJWXMVRHHQ-WINIVTDRSA-N 0 0 475.560 5.682 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Nc1ccc(Cl)cc1 ZINC000009264193 524804307 /nfs/dbraw/zinc/80/43/07/524804307.db2.gz CJPWIYWLORULED-SANMLTNESA-N 0 0 473.960 6.561 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000009043387 524804803 /nfs/dbraw/zinc/80/48/03/524804803.db2.gz GQJYPDOXMYJNJU-MHZLTWQESA-N 0 0 452.554 6.152 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1 ZINC000009482726 524804974 /nfs/dbraw/zinc/80/49/74/524804974.db2.gz IYAALJYUQITFHG-LJAQVGFWSA-N 0 0 482.580 5.917 50 30 JKEARN Cc1ccc(N(/C=C/C(=O)C(F)(F)F)CCCN2C(=O)c3cccc4cccc(c43)C2=O)c(C)c1 ZINC000012524011 524875203 /nfs/dbraw/zinc/87/52/03/524875203.db2.gz LGSRFJBOTCWSNO-NTCAYCPXSA-N 0 0 480.486 5.594 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000019761542 524888956 /nfs/dbraw/zinc/88/89/56/524888956.db2.gz BDIRTTXPYYSWFV-NIYFSFCBSA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000689577 524889276 /nfs/dbraw/zinc/88/92/76/524889276.db2.gz FGRJWBLPWHOZHZ-HSZRJFAPSA-N 0 0 486.490 5.329 50 30 JKEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(Cl)c2)c1 ZINC000009547029 524891579 /nfs/dbraw/zinc/89/15/79/524891579.db2.gz UAUKBKCJISMCCU-WNSKOXEYSA-N 0 0 450.922 5.612 50 30 JKEARN Cc1ccc(N(C[C@@H]2Cn3cccc3/C2=N\OC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 ZINC000017166954 524899801 /nfs/dbraw/zinc/89/98/01/524899801.db2.gz VQBIWHQWTXQENU-IOYDYCAWSA-N 0 0 463.537 5.334 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000019761539 524909875 /nfs/dbraw/zinc/90/98/75/524909875.db2.gz BDIRTTXPYYSWFV-SIBVEZHUSA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009271473 524910070 /nfs/dbraw/zinc/91/00/70/524910070.db2.gz BNYZQUIYOWEIGD-QFIPXVFZSA-N 0 0 490.537 5.306 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000009271908 524911567 /nfs/dbraw/zinc/91/15/67/524911567.db2.gz CAZSKPFHINDXFC-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1 ZINC000000718076 524917869 /nfs/dbraw/zinc/91/78/69/524917869.db2.gz FCXMYSOIAGWBFT-CHAGWJKLSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN Cc1ccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2)cc1 ZINC000013285781 524919399 /nfs/dbraw/zinc/91/93/99/524919399.db2.gz ALJMHNLCUAKYRQ-NPGCFZLRSA-N 0 0 464.015 6.827 50 30 JKEARN Cc1ccc(N2C(=S)N=C(Nc3ccc(Cl)cc3)C23CCCCC3)cc1Br ZINC000002182024 524933352 /nfs/dbraw/zinc/93/33/52/524933352.db2.gz UHCKWNLYLVQJIQ-UHFFFAOYSA-N 0 0 462.844 6.950 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009359899 524978397 /nfs/dbraw/zinc/97/83/97/524978397.db2.gz RQIXNEJKCOSJME-AFMDSPMNSA-N 0 0 499.611 5.173 50 30 JKEARN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)ONC(=N)c2ccc(C(C)(C)C)cc2)cc1 ZINC000012339345 524994790 /nfs/dbraw/zinc/99/47/90/524994790.db2.gz PFRCZPYGJQKXKN-UHFFFAOYSA-N 0 0 463.490 5.171 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Br)cc2)nc1 ZINC000004075412 525019983 /nfs/dbraw/zinc/01/99/83/525019983.db2.gz WCCZDNFNGKQHDG-QFIPXVFZSA-N 0 0 480.406 5.395 50 30 JKEARN Cc1ccccc1-n1c(=O)c2ccccc2nc1NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000016666932 525024926 /nfs/dbraw/zinc/02/49/26/525024926.db2.gz TXXGQTQMUKVZBN-RGXNXFOYSA-N 0 0 496.574 5.993 50 30 JKEARN Cc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2C1=O ZINC000009419883 525040588 /nfs/dbraw/zinc/04/05/88/525040588.db2.gz ADVAENXRVKIHPL-MTJSOVHGSA-N 0 0 471.328 5.141 50 30 JKEARN Cc1ccccc1/N=N/c1c(C)nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)c(C#N)c1C ZINC000012369924 525041626 /nfs/dbraw/zinc/04/16/26/525041626.db2.gz YLAQPAYQSJWJPT-QVIHXGFCSA-N 0 0 484.412 7.332 50 30 JKEARN Cc1cc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)cc(C)c1O ZINC000015223352 525043312 /nfs/dbraw/zinc/04/33/12/525043312.db2.gz BWIVZAHPHQWWLU-UHFFFAOYSA-N 0 0 459.365 5.019 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 ZINC000009353195 525049004 /nfs/dbraw/zinc/04/90/04/525049004.db2.gz PBDVGTIQKNAYEA-RUZDIDTESA-N 0 0 466.493 5.867 50 30 JKEARN COc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 ZINC000021722839 525050794 /nfs/dbraw/zinc/05/07/94/525050794.db2.gz PUXWOMLDHPXIIE-DEOSSOPVSA-N 0 0 466.584 5.126 50 30 JKEARN Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)cc1C ZINC000020363220 525070373 /nfs/dbraw/zinc/07/03/73/525070373.db2.gz FISNFUBMLVWDHF-UHFFFAOYSA-N 0 0 470.569 5.022 50 30 JKEARN Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c2)cc1Cl ZINC000000665780 525071615 /nfs/dbraw/zinc/07/16/15/525071615.db2.gz HBMGMFGPEBQAHF-UHFFFAOYSA-N 0 0 490.987 5.367 50 30 JKEARN C[C@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)C1CC1 ZINC000003444384 525136919 /nfs/dbraw/zinc/13/69/19/525136919.db2.gz XJULBTNREASYJB-MUUNZHRXSA-N 0 0 496.592 5.079 50 30 JKEARN C[C@](C#N)(NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C1CC1 ZINC000009492077 525138039 /nfs/dbraw/zinc/13/80/39/525138039.db2.gz UDJQKRGAMJVEIM-JOCHJYFZSA-N 0 0 488.455 5.113 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1 ZINC000009353953 525172502 /nfs/dbraw/zinc/17/25/02/525172502.db2.gz LHVARCRZJFZBQG-RUZDIDTESA-N 0 0 485.561 6.007 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850958 525186106 /nfs/dbraw/zinc/18/61/06/525186106.db2.gz ZYPIZVOTJNYSNC-QFIPXVFZSA-N 0 0 475.574 5.445 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1cccc(Cl)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850961 525187001 /nfs/dbraw/zinc/18/70/01/525187001.db2.gz XJXVGODUHMCFIZ-JOCHJYFZSA-N 0 0 465.022 6.190 50 30 JKEARN C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000020624884 525211506 /nfs/dbraw/zinc/21/15/06/525211506.db2.gz WXVVYZNDIKTCAH-OKYMGASGSA-N 0 0 482.374 5.995 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000010013526 525217060 /nfs/dbraw/zinc/21/70/60/525217060.db2.gz XMXUFDXZBYSWQF-XMMPIXPASA-N 0 0 464.537 5.086 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Cl ZINC000001075213 525219282 /nfs/dbraw/zinc/21/92/82/525219282.db2.gz ZKQVCXVBDTYCEA-NFQMXDRXSA-N 0 0 492.015 6.196 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1OC ZINC000001152004 525219379 /nfs/dbraw/zinc/21/93/79/525219379.db2.gz DGBNRVDBPSDMMN-XHCCPWGMSA-N 0 0 491.584 5.026 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009236715 525219420 /nfs/dbraw/zinc/21/94/20/525219420.db2.gz ABTLJVMEEDERNO-XMMPIXPASA-N 0 0 484.577 6.013 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 ZINC000019761953 525219483 /nfs/dbraw/zinc/21/94/83/525219483.db2.gz YTUDVERPOMYTCB-RXFWQSSRSA-N 0 0 480.004 5.909 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000001431255 525219507 /nfs/dbraw/zinc/21/95/07/525219507.db2.gz XOGYEUKTOJXAED-RUZDIDTESA-N 0 0 467.606 5.574 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC ZINC000009046483 525219975 /nfs/dbraw/zinc/21/99/75/525219975.db2.gz PRFUMWYQKLQJON-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009173386 525221019 /nfs/dbraw/zinc/22/10/19/525221019.db2.gz DDGZEDXMRBPVFN-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009370781 525221478 /nfs/dbraw/zinc/22/14/78/525221478.db2.gz DFZLQTUEBVNPIV-HSZRJFAPSA-N 0 0 463.917 5.449 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 ZINC000009358640 525222241 /nfs/dbraw/zinc/22/22/41/525222241.db2.gz SAZDFAORPIRCBE-HSZRJFAPSA-N 0 0 462.933 5.198 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009241665 525222330 /nfs/dbraw/zinc/22/23/30/525222330.db2.gz USZUFPMAJVORCU-HSZRJFAPSA-N 0 0 488.540 5.844 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000009186541 525224380 /nfs/dbraw/zinc/22/43/80/525224380.db2.gz KEEFSIPEWKKFIY-OAQYLSRUSA-N 0 0 492.578 5.466 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009066946 525224427 /nfs/dbraw/zinc/22/44/27/525224427.db2.gz BARUJMNRKGKSTF-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000003669535 525225516 /nfs/dbraw/zinc/22/55/16/525225516.db2.gz CYZZYOXCHXDGCL-MUUNZHRXSA-N 0 0 460.533 6.032 50 30 JKEARN COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 ZINC000010075327 525226006 /nfs/dbraw/zinc/22/60/06/525226006.db2.gz IZFNPODHYWCNLN-XGCWNURASA-N 0 0 456.517 5.901 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000021775354 525226504 /nfs/dbraw/zinc/22/65/04/525226504.db2.gz RBZYLGSBSQJZIS-XMMPIXPASA-N 0 0 456.546 5.111 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000002403401 525228238 /nfs/dbraw/zinc/22/82/38/525228238.db2.gz SQMPLEJWBWQQEN-CCVNUDIWSA-N 0 0 454.921 5.263 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1OC ZINC000012363611 525228662 /nfs/dbraw/zinc/22/86/62/525228662.db2.gz MNMZCTGBKKZXQH-DNOBIOAJSA-N 0 0 458.514 5.217 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Oc3ccccc3)c2)cc1OC ZINC000009559956 525229478 /nfs/dbraw/zinc/22/94/78/525229478.db2.gz WGXJLNCYBRTXNW-NZQKXSOJSA-N 0 0 469.537 5.500 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(C)c2)cc1OC ZINC000006442958 525230401 /nfs/dbraw/zinc/23/04/01/525230401.db2.gz GDWCEWASJYQVSY-KDYSTLNUSA-N 0 0 475.585 5.325 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC)cc2OC)cc1 ZINC000000666732 525230844 /nfs/dbraw/zinc/23/08/44/525230844.db2.gz RMGPISMGZDWPCV-PPHZAIPVSA-N 0 0 491.584 5.026 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1 ZINC000000630734 525231242 /nfs/dbraw/zinc/23/12/42/525231242.db2.gz JKVBIGNBJCPDMO-HFJWLAOPSA-N 0 0 475.386 6.437 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)cc2)cc1OC ZINC000000883327 525231296 /nfs/dbraw/zinc/23/12/96/525231296.db2.gz LCJJNZUNALVNOD-AFJIDDCJSA-N 0 0 484.552 5.609 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(N(C)C)cc2)OCO4)cc1OC ZINC000012349926 525231736 /nfs/dbraw/zinc/23/17/36/525231736.db2.gz POEYYSJSIXTKSW-ADXZGYQBSA-N 0 0 498.579 5.457 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000028052609 525235432 /nfs/dbraw/zinc/23/54/32/525235432.db2.gz IZIIUDGUSMVLLA-LFVRLGFBSA-N 0 0 485.367 6.265 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2c(Cl)cccc2Cl)cc1C ZINC000044859333 525256029 /nfs/dbraw/zinc/25/60/29/525256029.db2.gz DLRAEVLOQDXHTI-HSZRJFAPSA-N 0 0 481.383 6.081 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009334008 525265393 /nfs/dbraw/zinc/26/53/93/525265393.db2.gz UJLCGXRMEWAUGK-NDEPHWFRSA-N 0 0 482.580 6.157 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000009246763 525265867 /nfs/dbraw/zinc/26/58/67/525265867.db2.gz QFERXTTZTIKPGK-SANMLTNESA-N 0 0 484.552 5.529 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000018284262 525268607 /nfs/dbraw/zinc/26/86/07/525268607.db2.gz MWVKYYDEVPGDTF-VKGTZQKMSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000001515017 525272836 /nfs/dbraw/zinc/27/28/36/525272836.db2.gz UJKGFRANQLGNLS-CYXNTTPDSA-N 0 0 465.940 5.633 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5ccc(Cl)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013776220 525280005 /nfs/dbraw/zinc/28/00/05/525280005.db2.gz LERHYCUUPICUMB-NRFANRHFSA-N 0 0 486.959 5.621 50 30 JKEARN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(Cl)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009152916 525280362 /nfs/dbraw/zinc/28/03/62/525280362.db2.gz WHDWKVJBHJNVRR-NRFANRHFSA-N 0 0 463.965 5.948 50 30 JKEARN Cc1ccc(NS(=O)(=O)c2cccc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)c2)c(C)c1 ZINC000006183753 525304720 /nfs/dbraw/zinc/30/47/20/525304720.db2.gz NWPHCAIYFMMSDP-YZSQISJMSA-N 0 0 460.599 5.598 50 30 JKEARN Cc1cc([O-])c(C[N@H+]2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647753 525315000 /nfs/dbraw/zinc/31/50/00/525315000.db2.gz BKFDPBDYWISQBE-SRMCNWIXSA-N 0 0 482.374 6.200 50 30 JKEARN Cc1cc([O-])c(C[NH+]2C[C@H](C)C[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020648197 525320977 /nfs/dbraw/zinc/32/09/77/525320977.db2.gz CTESZPLXFKTHCM-OKYMGASGSA-N 0 0 496.401 6.303 50 30 JKEARN Cc1cc(O)c(Cl)c(C)c1NC(=NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000015223356 525325835 /nfs/dbraw/zinc/32/58/35/525325835.db2.gz URZZYKBUGXJSSL-UHFFFAOYSA-N 0 0 493.810 5.673 50 30 JKEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000010013618 525378381 /nfs/dbraw/zinc/37/83/81/525378381.db2.gz DPQYHQDHCGLYSE-LYZGTLIUSA-N 0 0 466.556 6.134 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000018067609 525384824 /nfs/dbraw/zinc/38/48/24/525384824.db2.gz IWWUYCPWIQTPEC-VWLOTQADSA-N 0 0 460.574 5.255 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000019867217 525385001 /nfs/dbraw/zinc/38/50/01/525385001.db2.gz VHLSHOHKYXNTAS-FNZWTVRRSA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1OC ZINC000001152005 525385297 /nfs/dbraw/zinc/38/52/97/525385297.db2.gz DGBNRVDBPSDMMN-WINIVTDRSA-N 0 0 491.584 5.026 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009373878 525387591 /nfs/dbraw/zinc/38/75/91/525387591.db2.gz UIWYIWDHYBSYAN-QHCPKHFHSA-N 0 0 463.917 5.136 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019827819 525387740 /nfs/dbraw/zinc/38/77/40/525387740.db2.gz MCQJRUBNZXIJBD-SANMLTNESA-N 0 0 475.585 5.094 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151395 525389995 /nfs/dbraw/zinc/38/99/95/525389995.db2.gz XPOKZKWWZPOBEG-AREMUKBSSA-N 0 0 499.010 6.321 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC ZINC000009271896 525391911 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Cc1ccc(S(=O)(=O)/N=C(/NC(=S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1 ZINC000006198850 525481746 /nfs/dbraw/zinc/48/17/46/525481746.db2.gz SSWTYSDVLRRJBU-UHFFFAOYSA-N 0 0 485.634 5.843 50 30 JKEARN Cc1ccc(S(=O)(=O)C(=Cc2ccccc2)NC(=NCc2ccccc2)c2ccccc2)cc1 ZINC000033372876 525486766 /nfs/dbraw/zinc/48/67/66/525486766.db2.gz YWGKMTRAZUFPBO-HFTWOUSFSA-N 0 0 466.606 6.004 50 30 JKEARN Cc1ccc(S(=O)(=O)CCSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 ZINC000006244773 525489074 /nfs/dbraw/zinc/48/90/74/525489074.db2.gz KEBCUQYYVUGVAC-UHFFFAOYSA-N 0 0 468.547 5.575 50 30 JKEARN COc1ccc2[nH]cc(CCNC(=NC(=O)Nc3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c2c1 ZINC000014671804 525490232 /nfs/dbraw/zinc/49/02/32/525490232.db2.gz PEGGCBZHCLHHRK-UHFFFAOYSA-N 0 0 491.983 5.069 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000009288725 525501849 /nfs/dbraw/zinc/50/18/49/525501849.db2.gz BQNHKQBKSGHMEW-HTAPYJJXSA-N 0 0 496.369 6.088 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(NC(=O)C(C)C)cc1 ZINC000009288572 525501902 /nfs/dbraw/zinc/50/19/02/525501902.db2.gz XUNUSCJXIOTOMW-JOCHJYFZSA-N 0 0 480.395 6.804 50 30 JKEARN Cc1c(/C(CSc2ccc(Cl)cc2)=N/OCc2cccc(Cl)c2)sc2ncnn12 ZINC000012338625 525512685 /nfs/dbraw/zinc/51/26/85/525512685.db2.gz JQRZVWQZPUGXJQ-XIEYBQDHSA-N 0 0 463.415 6.119 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc32)cc1 ZINC000002532257 525513794 /nfs/dbraw/zinc/51/37/94/525513794.db2.gz SCZLFJACULDUSI-JVWAILMASA-N 0 0 478.957 5.333 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)cc1 ZINC000004210571 525515543 /nfs/dbraw/zinc/51/55/43/525515543.db2.gz CFZQHGKJKSYVRJ-AFUMVMLFSA-N 0 0 484.986 5.395 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009123943 525517190 /nfs/dbraw/zinc/51/71/90/525517190.db2.gz JPTIBPJAVQXKAX-IVZQSRNASA-N 0 0 474.582 5.547 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009123944 525518087 /nfs/dbraw/zinc/51/80/87/525518087.db2.gz JPTIBPJAVQXKAX-QRQCRPRQSA-N 0 0 474.582 5.547 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000016741613 525518340 /nfs/dbraw/zinc/51/83/40/525518340.db2.gz MTIZIQGOPPLCMG-VEDVITAVSA-N 0 0 475.585 5.065 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009375101 525518530 /nfs/dbraw/zinc/51/85/30/525518530.db2.gz REVFUVPDYVJNTK-PIIWDFAUSA-N 0 0 495.619 6.129 50 30 JKEARN Cc1c(CN=Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2n1Cc1ccccc1Cl ZINC000016249818 525518753 /nfs/dbraw/zinc/51/87/53/525518753.db2.gz UAYPXZFNTOOTSG-WXMAUWIXSA-N 0 0 463.837 6.793 50 30 JKEARN Cc1c(/N=C/c2ccc(OC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000016790771 525521371 /nfs/dbraw/zinc/52/13/71/525521371.db2.gz RRUOEBLHZFRHBJ-VHKGRHTGSA-N 0 0 498.410 5.732 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCCN2CCOCC2)c1Cc1ccc(Cl)cc1 ZINC000020477319 525532208 /nfs/dbraw/zinc/53/22/08/525532208.db2.gz MQQHVNPSONCQKY-UHFFFAOYSA-N 0 0 474.008 5.046 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCCN2CCOCC2)c1Cc1ccccc1Cl ZINC000020462272 525532697 /nfs/dbraw/zinc/53/26/97/525532697.db2.gz SDQYOQVHLFYHFC-UHFFFAOYSA-N 0 0 474.008 5.046 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(Nc2ccc(Br)cc2)c1Cc1ccccc1 ZINC000005296048 525534419 /nfs/dbraw/zinc/53/44/19/525534419.db2.gz BJNIRJJICNVXLE-UHFFFAOYSA-N 0 0 467.370 6.765 50 30 JKEARN Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 ZINC000021722844 525562424 /nfs/dbraw/zinc/56/24/24/525562424.db2.gz GPEFZIXOLVXCRT-DEOSSOPVSA-N 0 0 450.585 5.426 50 30 JKEARN Cc1cc2c(cc1C)N[C@H](C1=CC(=NNc3ccccc3)C=CC1=O)C1=C(CC(C)(C)CC1=O)N2 ZINC000009453632 525591544 /nfs/dbraw/zinc/59/15/44/525591544.db2.gz YAVARXSYGGSVEI-JFQZWHKDSA-N 0 0 466.585 7.646 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(C)cc4)c3C)C1=O)cn2C ZINC000008993372 525598488 /nfs/dbraw/zinc/59/84/88/525598488.db2.gz XVJALCSGLZCSIQ-DHRITJCHSA-N 0 0 453.494 5.639 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccccc4OC)ccc3C1=O)cn2C ZINC000009421979 525599548 /nfs/dbraw/zinc/59/95/48/525599548.db2.gz WLJHVCZKZRKKIR-BRJLIKDPSA-N 0 0 455.466 5.031 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(Cl)cc4)c3C)C1=O)cn2C ZINC000009421992 525600172 /nfs/dbraw/zinc/60/01/72/525600172.db2.gz VEYKQZLNZKJURC-WYMPLXKRSA-N 0 0 473.912 5.984 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccc(Cl)cc4)c3C)C1=O)cn2C ZINC000009422986 525600321 /nfs/dbraw/zinc/60/03/21/525600321.db2.gz GSNRXPGITHZQKL-BRJLIKDPSA-N 0 0 459.929 6.344 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccc(Cl)c(Cl)c4)c3C)C1=O)cn2C ZINC000009420706 525600552 /nfs/dbraw/zinc/60/05/52/525600552.db2.gz VATQNWSGDYLACR-OPEKNORGSA-N 0 0 494.374 6.997 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OCc4ccc(F)cc4Cl)ccc3C1=O)cn2C ZINC000009423145 525600564 /nfs/dbraw/zinc/60/05/64/525600564.db2.gz ZTGDEMPXKISCMM-YCPBAFNGSA-N 0 0 463.892 6.175 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000009349736 525668324 /nfs/dbraw/zinc/66/83/24/525668324.db2.gz HQDFAVYWOPXCIP-IZHWHUGBSA-N 0 0 498.560 5.411 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000009008760 525668898 /nfs/dbraw/zinc/66/88/98/525668898.db2.gz NSEDBIDMSPMXCC-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3F)sc2c1 ZINC000009271597 525670054 /nfs/dbraw/zinc/67/00/54/525670054.db2.gz LKWYKOLWNQHKBL-NRFANRHFSA-N 0 0 460.486 5.227 50 30 JKEARN Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(C4CCCCC4)cc3)cc2[N+](=O)[O-])cc1 ZINC000015979803 525670322 /nfs/dbraw/zinc/67/03/22/525670322.db2.gz DOVMKYPBLZJXSX-RQZCQDPDSA-N 0 0 457.595 7.998 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009270936 525671157 /nfs/dbraw/zinc/67/11/57/525671157.db2.gz RNNRRFGVZQUQCL-JOCHJYFZSA-N 0 0 474.538 5.804 50 30 JKEARN Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000009530879 525681525 /nfs/dbraw/zinc/68/15/25/525681525.db2.gz QWAYAXCYNRZQON-LUOAPIJWSA-N 0 0 487.976 5.499 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C#N ZINC000014190153 525687664 /nfs/dbraw/zinc/68/76/64/525687664.db2.gz OANGBKJCMIVTFQ-UHFFFAOYSA-N 0 0 490.564 5.081 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)nc2c(C)c1 ZINC000009350637 525699041 /nfs/dbraw/zinc/69/90/41/525699041.db2.gz GSMQGGHHKSHJQW-UPCLLVRISA-N 0 0 497.576 5.414 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000009358414 525700115 /nfs/dbraw/zinc/70/01/15/525700115.db2.gz USPKPWHNXGSUBC-CRICUBBOSA-N 0 0 496.588 6.019 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(CC(C)C)cc4)c3C#N)c3ccccc3n2)o1 ZINC000002111564 525729178 /nfs/dbraw/zinc/72/91/78/525729178.db2.gz QGDCNIPNYWXAMK-UHFFFAOYSA-N 0 0 491.616 7.854 50 30 JKEARN C[C@@H](Nc1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N)c1ccccc1 ZINC000033324452 525735599 /nfs/dbraw/zinc/73/55/99/525735599.db2.gz TUCNOVLZTCIAKV-OAHLLOKOSA-N 0 0 464.319 6.321 50 30 JKEARN C[C@@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1)C1CC1 ZINC000003444390 525739993 /nfs/dbraw/zinc/73/99/93/525739993.db2.gz XJULBTNREASYJB-NDEPHWFRSA-N 0 0 496.592 5.079 50 30 JKEARN Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4c(C)cccc4C)N(c4ccccc4)C3=O)o2)cc1Cl ZINC000012462883 525743188 /nfs/dbraw/zinc/74/31/88/525743188.db2.gz CBJFPYVQDNTCTD-DWOPZNCISA-N 0 0 499.035 8.334 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)N3C[C@H](C)C[C@H](C)C3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023436369 525750056 /nfs/dbraw/zinc/75/00/56/525750056.db2.gz DIFCLCDCLOGZTP-ZRZAMGCNSA-N 0 0 453.630 6.264 50 30 JKEARN Cc1c(Cl)cccc1-n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O ZINC000010367371 525750014 /nfs/dbraw/zinc/75/00/14/525750014.db2.gz YJGIZTXYVINQNS-QGZVFWFLSA-N 0 0 481.021 5.171 50 30 JKEARN Cc1c(Cl)cccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccncc1 ZINC000003477195 525751193 /nfs/dbraw/zinc/75/11/93/525751193.db2.gz UXBPRYHEJRRHPK-UHFFFAOYSA-N 0 0 489.004 5.330 50 30 JKEARN Cc1ccc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl ZINC000002067611 525753947 /nfs/dbraw/zinc/75/39/47/525753947.db2.gz RYEWGRBCUCBFKE-LJAQVGFWSA-N 0 0 467.996 8.371 50 30 JKEARN Cc1c(Cl)cccc1NC=C1C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O ZINC000020575795 525759817 /nfs/dbraw/zinc/75/98/17/525759817.db2.gz CGVLEOAWGJVTDO-ODLFYWEKSA-N 0 0 462.955 5.335 50 30 JKEARN COc1cccc(/C=C(/C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc2)c1 ZINC000003295569 525760284 /nfs/dbraw/zinc/76/02/84/525760284.db2.gz PNCYXTFELKXCRR-ZXVVBBHZSA-N 0 0 468.553 5.343 50 30 JKEARN Cc1c(Cl)cccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000020295655 525763162 /nfs/dbraw/zinc/76/31/62/525763162.db2.gz SYCRRQLDZUKVNQ-SANMLTNESA-N 0 0 461.949 5.860 50 30 JKEARN COc1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc(OC)c4OC)cc3)cc2)c1OC ZINC000009891850 525774620 /nfs/dbraw/zinc/77/46/20/525774620.db2.gz IBPYRBFYESRUOM-GKTLAHRSSA-N 0 0 496.563 7.015 50 30 JKEARN COc1cccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c1OCc1ccc(Cl)cc1 ZINC000015225757 525775320 /nfs/dbraw/zinc/77/53/20/525775320.db2.gz GCJLKZZQHQVRND-XODNFHPESA-N 0 0 479.989 5.460 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1OC ZINC000015945596 525776366 /nfs/dbraw/zinc/77/63/66/525776366.db2.gz XTQUXPCQVWEAGI-HRJIBFCWSA-N 0 0 476.642 6.919 50 30 JKEARN Cc1ccc(-c2csc(N=NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)n2)cc1 ZINC000009925848 525780565 /nfs/dbraw/zinc/78/05/65/525780565.db2.gz KNTUPBPHIRVXGA-UVHMKAGCSA-N 0 0 468.409 7.450 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1[N+](=O)[O-] ZINC000015276849 525788386 /nfs/dbraw/zinc/78/83/86/525788386.db2.gz KCYJTVJYLCGTLG-GAJHUEQPSA-N 0 0 466.559 5.278 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013602 525788444 /nfs/dbraw/zinc/78/84/44/525788444.db2.gz FRZPQJFXFXVALN-SKCUWOTOSA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000012447665 525788496 /nfs/dbraw/zinc/78/84/96/525788496.db2.gz UGWXEXUCVFLPAR-AFMDSPMNSA-N 0 0 472.585 6.196 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009122158 525789673 /nfs/dbraw/zinc/78/96/73/525789673.db2.gz FCXMRVJUNNVINF-JOCHJYFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NC[C@H]2CCCO2)cc1 ZINC000021722129 525791176 /nfs/dbraw/zinc/79/11/76/525791176.db2.gz CQKQHVPZHFWOEU-FQRUVTKNSA-N 0 0 459.590 5.500 50 30 JKEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/n2cnc3c(sc4nc(C)cc(C)c43)c2=O)cc1 ZINC000008636836 525839735 /nfs/dbraw/zinc/83/97/35/525839735.db2.gz IZLLTINMJUYATF-AMVVHIIESA-N 0 0 490.592 5.666 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006143589 525867682 /nfs/dbraw/zinc/86/76/82/525867682.db2.gz LODHDNVFMYSGMR-NRFANRHFSA-N 0 0 492.044 6.225 50 30 JKEARN C[C@H](OC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccco1)CC2)C(=O)NC1(C#N)CCCCC1 ZINC000008620802 525889388 /nfs/dbraw/zinc/88/93/88/525889388.db2.gz XCXORZFFKUXTPE-BDBAMQCISA-N 0 0 469.541 5.203 50 30 JKEARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccc(N(C)C)cc2)COC(C)(C)C4)cc1 ZINC000009144772 525894901 /nfs/dbraw/zinc/89/49/01/525894901.db2.gz CKTMMZCKBJOKRF-RWPZCVJISA-N 0 0 487.629 5.119 50 30 JKEARN C[C@H](/C=N/n1cnc2c3cc(Br)ccc3[nH]c2c1=O)Cc1ccc(C(C)(C)C)cc1 ZINC000009057631 525918362 /nfs/dbraw/zinc/91/83/62/525918362.db2.gz HMGGVUMQOPXOFY-OWAQKBPCSA-N 0 0 465.395 5.651 50 30 JKEARN Cc1c2c(ccc1OCc1c(Cl)cccc1Cl)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009422760 525933948 /nfs/dbraw/zinc/93/39/48/525933948.db2.gz AMBPMOOJKDHYLX-WYMPLXKRSA-N 0 0 464.348 6.989 50 30 JKEARN Cc1c2c(ccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009423295 525934915 /nfs/dbraw/zinc/93/49/15/525934915.db2.gz BOTFPYDXCPVOHR-YDZHTSKRSA-N 0 0 463.486 5.010 50 30 JKEARN Cc1c2cc(Cl)ccc2sc1C(=O)COc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000008647907 525953059 /nfs/dbraw/zinc/95/30/59/525953059.db2.gz RDTQQEMBTAAPDB-UHFFFAOYSA-N 0 0 492.931 7.139 50 30 JKEARN Cc1ccc(/C=C/c2cc(/C=C\c3ccc(C)cc3)c(C#N)c(SCc3cccc(C)c3)n2)cc1 ZINC000008763273 525957885 /nfs/dbraw/zinc/95/78/85/525957885.db2.gz RJGQFGYHMPKXEW-JRDMOELTSA-N 0 0 472.657 8.512 50 30 JKEARN Cc1ccc(NC(=Nc2ccc(F)cc2)C(=Nc2ccc(F)cc2)Nc2ccc(C)cc2)cc1 ZINC000013161584 525965805 /nfs/dbraw/zinc/96/58/05/525965805.db2.gz OUGIMUCBBCWHST-UHFFFAOYSA-N 0 0 454.524 7.566 50 30 JKEARN Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)cc1Cl ZINC000016267568 525970424 /nfs/dbraw/zinc/97/04/24/525970424.db2.gz KCMOQANHCNMJPR-BNCCVWRVSA-N 0 0 451.729 5.031 50 30 JKEARN Cc1ccc(N=C2NC(=O)C(=C3c4cc(Br)ccc4N(C)C3=O)S2)cc1Cl ZINC000016267726 525970513 /nfs/dbraw/zinc/97/05/13/525970513.db2.gz GPINWROQRDEMMJ-NXVVXOECSA-N 0 0 462.756 5.489 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)c(C)c1 ZINC000004109155 525970654 /nfs/dbraw/zinc/97/06/54/525970654.db2.gz MZGMILWTYOARBW-SLJQUXCSSA-N 0 0 459.596 6.188 50 30 JKEARN Cc1ccc(/N=C2/S/C(=C\c3cn(Cc4ccccc4Cl)c4ccccc34)C(=O)N2C)cc1 ZINC000009113842 525970673 /nfs/dbraw/zinc/97/06/73/525970673.db2.gz KBEICMCHVVXLNJ-RBBURTQWSA-N 0 0 472.013 6.885 50 30 JKEARN Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)S2)c(C)c1 ZINC000016284704 525970832 /nfs/dbraw/zinc/97/08/32/525970832.db2.gz MDNBGVRBZQVVPI-MFKUBSTISA-N 0 0 485.609 5.829 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)c(C)c1 ZINC000004109130 525970888 /nfs/dbraw/zinc/97/08/88/525970888.db2.gz FCDIHLWXYXZGCW-SMTACHQSSA-N 0 0 461.587 6.621 50 30 JKEARN Cc1ccc(N=C2NC(=O)C(=C3c4ccccc4N(Cc4ccccc4)C3=O)S2)cc1Cl ZINC000015015750 525971321 /nfs/dbraw/zinc/97/13/21/525971321.db2.gz UQUAGVUTSVWZOC-DQRAZIAOSA-N 0 0 459.958 6.297 50 30 JKEARN Cc1c2ccccc2nc(Sc2ccc(Cl)cc2)c1C(=O)/C=C/c1ccc(Br)cc1 ZINC000012338423 525976693 /nfs/dbraw/zinc/97/66/93/525976693.db2.gz UECDEWWQFZWEJD-OVCLIPMQSA-N 0 0 494.841 8.006 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000015836477 525982290 /nfs/dbraw/zinc/98/22/90/525982290.db2.gz HUTNOZFOAWHPLZ-QHCPKHFHSA-N 0 0 468.519 6.257 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 ZINC000008926928 525982539 /nfs/dbraw/zinc/98/25/39/525982539.db2.gz FRJNRLOEFYVGDY-DCFHFQCYSA-N 0 0 473.594 5.797 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CN2CCCCC2)cc1 ZINC000009482697 525984225 /nfs/dbraw/zinc/98/42/25/525984225.db2.gz RRBWBLANMQIMJM-NDEPHWFRSA-N 0 0 457.618 5.624 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009464842 525985166 /nfs/dbraw/zinc/98/51/66/525985166.db2.gz RQEXLGPJJNYXEQ-DEOSSOPVSA-N 0 0 498.560 5.467 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000021722123 525985198 /nfs/dbraw/zinc/98/51/98/525985198.db2.gz CQKQHVPZHFWOEU-FNZWTVRRSA-N 0 0 459.590 5.500 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCCCC2)cc1 ZINC000009483196 525985270 /nfs/dbraw/zinc/98/52/70/525985270.db2.gz GSWNHSNCGUYRLF-NDEPHWFRSA-N 0 0 457.618 5.624 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009380453 525985765 /nfs/dbraw/zinc/98/57/65/525985765.db2.gz YWYAIVQOKBROBH-SANMLTNESA-N 0 0 470.569 5.512 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc(F)cc4Cl)nn32)cc1 ZINC000020850268 525987549 /nfs/dbraw/zinc/98/75/49/525987549.db2.gz VFHKWOWGIYLSJW-QFIPXVFZSA-N 0 0 483.012 6.329 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc(C)cc4C)nn32)cc1 ZINC000020850671 525988197 /nfs/dbraw/zinc/98/81/97/525988197.db2.gz 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6.004 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009046458 526030786 /nfs/dbraw/zinc/03/07/86/526030786.db2.gz CPLYDMHVZCEVMC-QFIPXVFZSA-N 0 0 485.521 5.604 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 ZINC000009233837 526030817 /nfs/dbraw/zinc/03/08/17/526030817.db2.gz QPKZCTCMUOZOKV-QFIPXVFZSA-N 0 0 458.514 5.835 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984280 526030996 /nfs/dbraw/zinc/03/09/96/526030996.db2.gz IWGDQIFOABOKCQ-UHFFFAOYSA-N 0 0 468.372 5.716 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009379954 526031046 /nfs/dbraw/zinc/03/10/46/526031046.db2.gz SAWIKWYFPUVLCW-OAQYLSRUSA-N 0 0 460.942 6.041 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009273297 526032148 /nfs/dbraw/zinc/03/21/48/526032148.db2.gz JSEBQZDCARMSMM-HSZRJFAPSA-N 0 0 454.551 6.004 50 30 JKEARN Cc1cc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(F)cc3)n2)ccc1OCCC(C)C ZINC000016805866 526039996 /nfs/dbraw/zinc/03/99/96/526039996.db2.gz AOHWQNMKTPYBTR-UHFFFAOYSA-N 0 0 488.550 7.804 50 30 JKEARN Cc1cc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc([N+](=O)[O-])c1C ZINC000027527390 526041172 /nfs/dbraw/zinc/04/11/72/526041172.db2.gz WUEQBINXKAZQEC-PMERELPUSA-N 0 0 492.575 7.934 50 30 JKEARN Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(Br)c2)C3)cc1 ZINC000009348940 526042793 /nfs/dbraw/zinc/04/27/93/526042793.db2.gz INRNOCKTSUVHJQ-NIYFSFCBSA-N 0 0 459.387 6.737 50 30 JKEARN Cc1cc(-c2ccsc2)c(C#N)c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n1 ZINC000008450996 526043086 /nfs/dbraw/zinc/04/30/86/526043086.db2.gz LNDQEDFUTAAFCF-DUXBZUBYSA-N 0 0 451.661 5.803 50 30 JKEARN COc1cccc(COc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)c1 ZINC000009576133 526061895 /nfs/dbraw/zinc/06/18/95/526061895.db2.gz MGZZMGFZYVMZNZ-RMORIDSASA-N 0 0 450.874 5.410 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013722 526064555 /nfs/dbraw/zinc/06/45/55/526064555.db2.gz VCECZGFACJEACM-LYZGTLIUSA-N 0 0 498.623 6.548 50 30 JKEARN CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Oc2ccccc2)cc1 ZINC000009482831 526065733 /nfs/dbraw/zinc/06/57/33/526065733.db2.gz KEDLHCOZJNNAFL-GDLZYMKVSA-N 0 0 498.648 6.631 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013717 526075451 /nfs/dbraw/zinc/07/54/51/526075451.db2.gz UWPOMKCAEHACPE-QHCPKHFHSA-N 0 0 450.579 5.790 50 30 JKEARN Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Cl)cc1Cl ZINC000002995366 526094892 /nfs/dbraw/zinc/09/48/92/526094892.db2.gz NHSWFBGBYDPIOO-LUOAPIJWSA-N 0 0 471.413 5.933 50 30 JKEARN Cc1cc(C=NNc2ccc(I)cc2)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000012364015 526095438 /nfs/dbraw/zinc/09/54/38/526095438.db2.gz DCNXXVCFETZCLZ-MTJSOVHGSA-N 0 0 460.275 5.053 50 30 JKEARN Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000009262171 526096016 /nfs/dbraw/zinc/09/60/16/526096016.db2.gz YGZADHIUUFEZBN-STBIYBPSSA-N 0 0 498.608 6.946 50 30 JKEARN Cc1cc(C=NNc2c(Cl)cc(Cl)cc2C(F)(F)F)c2c(C)ccc(C(C)C)cc1-2 ZINC000012369168 526096159 /nfs/dbraw/zinc/09/61/59/526096159.db2.gz BWSJDWBZYWMXHP-KYMQWJLESA-N 0 0 453.335 8.303 50 30 JKEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000009311810 526096518 /nfs/dbraw/zinc/09/65/18/526096518.db2.gz WOCRESGZIIHQQL-UHBFCERESA-N 0 0 469.589 6.311 50 30 JKEARN COc1cccc(NC(=NC(=O)c2ccccc2Br)NCCc2c[nH]c3ccccc23)c1 ZINC000032943273 526135278 /nfs/dbraw/zinc/13/52/78/526135278.db2.gz GXWAZWVOGNIHJY-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 JKEARN Cc1cc(Br)ccc1SCC(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000003330392 526175386 /nfs/dbraw/zinc/17/53/86/526175386.db2.gz FPQNRLOOMSZMAP-CIAFOILYSA-N 0 0 474.420 5.273 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)ccc1OCC(C)C ZINC000009046847 526198972 /nfs/dbraw/zinc/19/89/72/526198972.db2.gz YUDAFLXLJMNGSZ-VWLOTQADSA-N 0 0 456.542 5.203 50 30 JKEARN COc1cccc(NC(=S)N/N=C2/CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)c1 ZINC000033096908 526206630 /nfs/dbraw/zinc/20/66/30/526206630.db2.gz VPSSMDFFTZSWHR-OLFWJLLRSA-N 0 0 475.614 5.834 50 30 JKEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167270 526214613 /nfs/dbraw/zinc/21/46/13/526214613.db2.gz YLPFARORMUWYPN-SANMLTNESA-N 0 0 473.985 5.109 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O ZINC000009192232 526218216 /nfs/dbraw/zinc/21/82/16/526218216.db2.gz UFWRDMAITMBATG-PKAZHMFMSA-N 0 0 478.500 6.206 50 30 JKEARN CSc1nsc(N=NCc2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)c1C#N ZINC000012371877 526229835 /nfs/dbraw/zinc/22/98/35/526229835.db2.gz OQWGWZLHOMKLAS-BRJLIKDPSA-N 0 0 465.007 5.748 50 30 JKEARN Cc1ccc(C(=O)Nc2sc(N=NCc3cccc4ccccc43)nc2-c2ccc(C)cc2)cc1 ZINC000008867519 526230521 /nfs/dbraw/zinc/23/05/21/526230521.db2.gz PCUBALOGOPTMIN-UXHLAJHPSA-N 0 0 476.605 7.278 50 30 JKEARN COc1cccc(OCCCOc2ccc(C=NNc3nc4ccccc4s3)cc2OC)c1 ZINC000009762810 526231526 /nfs/dbraw/zinc/23/15/26/526231526.db2.gz UIAAONGBJVGQQD-YZSQISJMSA-N 0 0 463.559 5.607 50 30 JKEARN CSc1sc(Br)c2c1/C(=N/OC(=O)c1ccccc1Cl)CC(C)(C)C2 ZINC000012367024 526233823 /nfs/dbraw/zinc/23/38/23/526233823.db2.gz ZEMMHDVIKREHPP-FYJGNVAPSA-N 0 0 458.830 6.419 50 30 JKEARN CSc1sc(Br)c2c1/C(=N/OC(=O)c1ccc(Cl)cc1)CC(C)(C)C2 ZINC000012367034 526234036 /nfs/dbraw/zinc/23/40/36/526234036.db2.gz SVAAZKJHTFESLL-FYJGNVAPSA-N 0 0 458.830 6.419 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc([C@H]3Sc4ccccc4N=C4c5ccccc5C(=O)C43)cc2)cc1 ZINC000010059706 526238048 /nfs/dbraw/zinc/23/80/48/526238048.db2.gz YLVGXNSYWBDKEP-GDLZYMKVSA-N 0 0 475.569 7.081 50 30 JKEARN Cc1ccc(C(=O)c2c3cc(C#N)c(C#N)cc3oc2C2=CNC(=O)N[C@@H]2c2ccccc2)cc1 ZINC000066089278 526242135 /nfs/dbraw/zinc/24/21/35/526242135.db2.gz 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O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000009018988 526269849 /nfs/dbraw/zinc/26/98/49/526269849.db2.gz PQVDSSMWCOCEQD-FQEVSTJZSA-N 0 0 468.734 5.885 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nc3ccc(Br)cc3s2)[C@H]1c1ccccc1)c1ccccc1 ZINC000009243552 526270037 /nfs/dbraw/zinc/27/00/37/526270037.db2.gz ULAFKZYXTVJCFY-FQEVSTJZSA-N 0 0 491.366 5.842 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009271872 526270097 /nfs/dbraw/zinc/27/00/97/526270097.db2.gz QHUFKPVUCOQKLI-HXUWFJFHSA-N 0 0 468.734 5.885 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccccc1Cl)c1ccccc1 ZINC000009460771 526270495 /nfs/dbraw/zinc/27/04/95/526270495.db2.gz WCURNPHZGHXGRW-HXUWFJFHSA-N 0 0 468.734 5.885 50 30 JKEARN O=C(C1=C2SC=C(c3ccccc3)N2CC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000003293557 526272175 /nfs/dbraw/zinc/27/21/75/526272175.db2.gz GDRHTNGCNYAWLY-UHFFFAOYSA-N 0 0 487.046 5.360 50 30 JKEARN O=C(C1=NN(c2ccccc2)/C(=C2\C(=O)ON=C2c2ccccc2)S1)c1ccc2ccccc2c1 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Cc1noc2c1[C@H](c1ccc(Br)c(F)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000033321072 526676130 /nfs/dbraw/zinc/67/61/30/526676130.db2.gz XPHPPOVUSYAGCD-QKKBWIMNSA-N 0 0 469.310 5.548 50 30 JKEARN Cc1noc2c1[C@H](c1ccc(Br)c(F)c1)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2 ZINC000033321190 526676384 /nfs/dbraw/zinc/67/63/84/526676384.db2.gz CHKAFQZNRHUZDE-ASSNKEHSSA-N 0 0 469.310 5.548 50 30 JKEARN O=C(c1ccc(Cl)cc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264260 526677985 /nfs/dbraw/zinc/67/79/85/526677985.db2.gz KBDGMDGLEHBNTB-KCWXNJEJSA-N 0 0 494.978 7.147 50 30 JKEARN N#Cc1cccc(C(=O)Nc2cccc(N3CCCN(Cc4cccc(OC(F)(F)F)c4)C3=O)c2)c1 ZINC000034735428 526701182 /nfs/dbraw/zinc/70/11/82/526701182.db2.gz FCNFZPATRNGMNA-UHFFFAOYSA-N 0 0 494.473 5.541 50 30 JKEARN N#Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)Nc3cccc(Cl)c3)c3cc(F)ccc32)c1 ZINC000036163929 526702053 /nfs/dbraw/zinc/70/20/53/526702053.db2.gz BYZKMQPTSDOICC-RUZDIDTESA-N 0 0 492.963 5.331 50 30 JKEARN N#Cc1ccccc1COc1ccc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 ZINC000016449854 526736960 /nfs/dbraw/zinc/73/69/60/526736960.db2.gz CYJOKAUGNBVQAT-VNTWQREPSA-N 0 0 467.344 6.158 50 30 JKEARN O=C(c1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)cnc1C(=O)c1cccc(C(F)(F)F)c1 ZINC000003134929 526752622 /nfs/dbraw/zinc/75/26/22/526752622.db2.gz FSKQPZRMZBVYNL-UHFFFAOYSA-N 0 0 491.309 6.600 50 30 JKEARN Cc1nc(C2=C(N)N(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CC2=O)sc1C ZINC000012297137 526769700 /nfs/dbraw/zinc/76/97/00/526769700.db2.gz ULCIZPKXBYEOTI-RVVSJWLRSA-N 0 0 477.718 6.106 50 30 biogenic JKEARN Cc1nc(C2=C(N)N(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)CC2=O)sc1C ZINC000035633348 526770211 /nfs/dbraw/zinc/77/02/11/526770211.db2.gz ULCIZPKXBYEOTI-MHZHKKNFSA-N 0 0 477.718 6.106 50 30 JKEARN O=C(NCc1ccco1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000009264411 526775684 /nfs/dbraw/zinc/77/56/84/526775684.db2.gz SZCJASGDXKHFPR-QUGAMOGWSA-N 0 0 469.497 5.749 50 30 JKEARN O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)C1=C2SC=C(c3ccccc3)N2CCCC1 ZINC000003236048 526776295 /nfs/dbraw/zinc/77/62/95/526776295.db2.gz OOHUJDKFXBUSNF-UHFFFAOYSA-N 0 0 466.628 5.097 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NCc1ccc(F)cc1 ZINC000033324438 526784622 /nfs/dbraw/zinc/78/46/22/526784622.db2.gz VMWDFQSMZARVGE-UHFFFAOYSA-N 0 0 468.282 5.899 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccco1 ZINC000009934327 526795510 /nfs/dbraw/zinc/79/55/10/526795510.db2.gz IGBLNRMSAJNGJN-ZTOMLWHTSA-N 0 0 460.533 6.494 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccco1 ZINC000009934330 526795536 /nfs/dbraw/zinc/79/55/36/526795536.db2.gz IGBLNRMSAJNGJN-KPURRNSFSA-N 0 0 460.533 6.494 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000022229445 526796216 /nfs/dbraw/zinc/79/62/16/526796216.db2.gz NDNRUSSZBWMXHX-VWLOTQADSA-N 0 0 463.364 6.814 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@@H](c1ccc(O)cc1)N2 ZINC000009861328 526798758 /nfs/dbraw/zinc/79/87/58/526798758.db2.gz WFIYDQIPVCZRIO-WBBHLRKXSA-N 0 0 486.571 6.603 50 30 JKEARN N=C(NOC(=O)Nc1ccccc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000012369824 526803546 /nfs/dbraw/zinc/80/35/46/526803546.db2.gz VBQACTCOQLWLDZ-UHFFFAOYSA-N 0 0 464.831 5.202 50 30 JKEARN O=C(c1ccccc1I)C1=C2SC=C(c3ccccc3)N2CCCC1 ZINC000003211398 526807371 /nfs/dbraw/zinc/80/73/71/526807371.db2.gz UOROWWHUJKSAPL-UHFFFAOYSA-N 0 0 459.352 5.917 50 30 JKEARN N=C(NOC(=O)c1ccccc1F)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008626674 526810684 /nfs/dbraw/zinc/81/06/84/526810684.db2.gz IMPOTCTVOFDCAC-UHFFFAOYSA-N 0 0 463.343 5.022 50 30 JKEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001117356 526824365 /nfs/dbraw/zinc/82/43/65/526824365.db2.gz OCYCZVNQKBLOKG-DEOSSOPVSA-N 0 0 455.466 5.230 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)Nc1cccc2ccccc21 ZINC000020503281 526827707 /nfs/dbraw/zinc/82/77/07/526827707.db2.gz XXLVLGTWEHPDRA-GDLZYMKVSA-N 0 0 463.537 6.052 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccc(Cl)cc1 ZINC000020503246 526827810 /nfs/dbraw/zinc/82/78/10/526827810.db2.gz OKGUPTKMBBWJJZ-SANMLTNESA-N 0 0 461.949 5.230 50 30 JKEARN O=C(c1ccco1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264272 526831813 /nfs/dbraw/zinc/83/18/13/526831813.db2.gz VGDZHSSBMFPEHJ-UZTOHYMASA-N 0 0 450.494 6.087 50 30 JKEARN O=C(c1ccco1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009264275 526832006 /nfs/dbraw/zinc/83/20/06/526832006.db2.gz VGDZHSSBMFPEHJ-WINIVTDRSA-N 0 0 450.494 6.087 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000008739023 526833332 /nfs/dbraw/zinc/83/33/32/526833332.db2.gz JYEJWPXOGQCXCE-XMMPIXPASA-N 0 0 468.534 5.714 50 30 JKEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000002091338 526843336 /nfs/dbraw/zinc/84/33/36/526843336.db2.gz GTHIXJCOZOXWCP-ZDUSSCGKSA-N 0 0 471.985 6.779 50 30 JKEARN Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(N=NCc2ccccc2Cl)n1 ZINC000012369811 526844090 /nfs/dbraw/zinc/84/40/90/526844090.db2.gz NUTBLMJSWRYQRC-PGGKNCGUSA-N 0 0 463.777 7.180 50 30 JKEARN Clc1cc(Cl)cc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)c1 ZINC000008492550 526928395 /nfs/dbraw/zinc/92/83/95/526928395.db2.gz ZFSDBDNRFMBWFS-AFUMVMLFSA-N 0 0 472.380 5.085 50 30 JKEARN Clc1ccc(-c2nc3ccccc3c(N=NCc3ccc(Br)cc3)n2)cc1Cl ZINC000009034270 526936246 /nfs/dbraw/zinc/93/62/46/526936246.db2.gz FNHMIGWSVLUUFE-BRJLIKDPSA-N 0 0 472.173 6.812 50 30 JKEARN Clc1ccc(-c2sc(N=NCc3ccccc3OCc3ccccc3)nc2-c2ccccc2)cc1 ZINC000020423875 526937691 /nfs/dbraw/zinc/93/76/91/526937691.db2.gz DJMJZUCRNRYGRE-ZCTHSVRISA-N 0 0 496.035 8.156 50 30 JKEARN Clc1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)c(Cl)c1 ZINC000017299748 526939718 /nfs/dbraw/zinc/93/97/18/526939718.db2.gz DSXWXGIVOXEDKP-PHFOKCFHSA-N 0 0 497.469 8.622 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccccc3Cl)o2)CCC/C1=C\c1ccc(-c2ccccc2Cl)o1 ZINC000009363693 526939953 /nfs/dbraw/zinc/93/99/53/526939953.db2.gz VIHFKEGGVNPACV-YWNVXTCZSA-N 0 0 475.371 8.733 50 30 JKEARN O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000016675653 526940118 /nfs/dbraw/zinc/94/01/18/526940118.db2.gz STHQIMCZKDTVNE-NMRWETQTSA-N 0 0 456.954 7.409 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 ZINC000033352339 526940221 /nfs/dbraw/zinc/94/02/21/526940221.db2.gz CEDXBXLPWZVITR-NMRWETQTSA-N 0 0 463.002 7.537 50 30 JKEARN O=C1/C(=C/c2ccc3c(c2)OCCO3)CC(c2ccccc2)C/C1=C\c1ccc2c(c1)OCCO2 ZINC000014357818 526941714 /nfs/dbraw/zinc/94/17/14/526941714.db2.gz WTPFYNGRVVEEII-KOJZRSEWSA-N 0 0 466.533 5.843 50 30 JKEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CN(Cc2ccccc2)C/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000015772652 526941726 /nfs/dbraw/zinc/94/17/26/526941726.db2.gz PLGWQPXNONGMMC-OQRYGUKSSA-N 0 0 455.470 5.055 50 30 JKEARN O=C1NC(=Nc2ccc(Cl)cc2)SC1=C1c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000015016618 526943546 /nfs/dbraw/zinc/94/35/46/526943546.db2.gz JSEBXGQGQGXDLZ-MRCUWXFGSA-N 0 0 480.376 6.642 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 ZINC000012436677 526944343 /nfs/dbraw/zinc/94/43/43/526944343.db2.gz CEDXBXLPWZVITR-PIDRKRQWSA-N 0 0 463.002 7.537 50 30 JKEARN O=C1/C(=N/Nc2ccc(Br)cc2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21 ZINC000008854968 526947568 /nfs/dbraw/zinc/94/75/68/526947568.db2.gz WNWKDMLQSMIUCC-MEFGMAGPSA-N 0 0 475.371 6.151 50 30 JKEARN O=C1C(=NNc2ccc([N+](=O)[O-])cc2)c2cc(Br)ccc2N1Cc1ccccc1Cl ZINC000020615727 526947913 /nfs/dbraw/zinc/94/79/13/526947913.db2.gz LZFUQUVBXPGYRT-LKUDQCMESA-N 0 0 485.725 5.374 50 30 JKEARN O=C1/C(=N\OCc2ccc(Cl)c(Cl)c2)c2ccccc2N1Cc1ccc(Cl)cc1Cl ZINC000003063912 526950067 /nfs/dbraw/zinc/95/00/67/526950067.db2.gz QYBBZQWITJAMKG-MEFGMAGPSA-N 0 0 480.178 6.768 50 30 JKEARN O=C(COc1ccc(Cl)cc1Cl)O/N=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000012375734 526955399 /nfs/dbraw/zinc/95/53/99/526955399.db2.gz YLUJLZQAVLRICB-MYDKEFOHSA-N 0 0 471.296 5.941 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000009073861 526961096 /nfs/dbraw/zinc/96/10/96/526961096.db2.gz NQLJIKBFDHPZNT-QFIPXVFZSA-N 0 0 460.599 6.149 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)sc1C ZINC000009067777 526961207 /nfs/dbraw/zinc/96/12/07/526961207.db2.gz BTHPJDZXUHEQAO-SFHVURJKSA-N 0 0 469.360 5.305 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)C)cc2)sc1C ZINC000009271569 526961935 /nfs/dbraw/zinc/96/19/35/526961935.db2.gz FZSVXXLKFMESKV-NRFANRHFSA-N 0 0 450.535 5.805 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Br)c2)sc1C ZINC000009046229 526962062 /nfs/dbraw/zinc/96/20/62/526962062.db2.gz ABPZCNRRTSRJJQ-SFHVURJKSA-N 0 0 469.360 5.305 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000016286517 526965941 /nfs/dbraw/zinc/96/59/41/526965941.db2.gz VPTKZRNWVNQRSS-LJQANCHMSA-N 0 0 494.960 5.601 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4cccc(F)c4)nn3[C@H](c3cccc(Br)c3)C12 ZINC000009597498 526965964 /nfs/dbraw/zinc/96/59/64/526965964.db2.gz QUJZTGCVCCMEKY-HXUWFJFHSA-N 0 0 485.382 5.494 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccc(Br)cc1F ZINC000001079892 526967826 /nfs/dbraw/zinc/96/78/26/526967826.db2.gz JOZWVBLFVWLBBS-HNNXBMFYSA-N 0 0 459.271 5.024 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 ZINC000009129103 526968392 /nfs/dbraw/zinc/96/83/92/526968392.db2.gz OZHCGPNGHZTQHX-FQEVSTJZSA-N 0 0 478.386 5.614 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc(OC(F)F)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 ZINC000009129862 526968497 /nfs/dbraw/zinc/96/84/97/526968497.db2.gz MRYVXYPGOUGKAJ-FQEVSTJZSA-N 0 0 465.496 5.453 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4cccc(F)c4)nn3[C@@H](c3cccc(Br)c3)C12 ZINC000009597499 526969178 /nfs/dbraw/zinc/96/91/78/526969178.db2.gz 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O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 ZINC000009264279 527033127 /nfs/dbraw/zinc/03/31/27/527033127.db2.gz QBMMDGUUEKOJJQ-RCRUUEGKSA-N 0 0 480.995 7.507 50 30 JKEARN O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000033349557 527040483 /nfs/dbraw/zinc/04/04/83/527040483.db2.gz RLJZWJCLGUDBNR-LICLKQGHSA-N 0 0 487.393 6.506 50 30 JKEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000015015657 527040989 /nfs/dbraw/zinc/04/09/89/527040989.db2.gz RJQHLDOZVIELRQ-WQRHYEAKSA-N 0 0 470.304 5.509 50 30 JKEARN O=C1N/C(=N\N=C\c2c(O)ccc3ccccc32)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000016713115 527041917 /nfs/dbraw/zinc/04/19/17/527041917.db2.gz ZMEMPRRFEYAFJN-BPDXMKQKSA-N 0 0 457.527 5.024 50 30 JKEARN O=C1N/C(=N/c2ccccc2)S/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000015011726 527042214 /nfs/dbraw/zinc/04/22/14/527042214.db2.gz FATKCZVTVARWTH-UDWIEESQSA-N 0 0 462.443 5.187 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3c4ccccc4cc4ccccc43)cc2s1)N1CCOCC1 ZINC000001108138 527059264 /nfs/dbraw/zinc/05/92/64/527059264.db2.gz VORPQJDEOFKQEA-STBIYBPSSA-N 0 0 497.645 6.304 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000003090983 527059329 /nfs/dbraw/zinc/05/93/29/527059329.db2.gz DVYHLVYEWUXONN-WYMPLXKRSA-N 0 0 466.519 5.825 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)NCCOc1ccccc1 ZINC000003668643 527059705 /nfs/dbraw/zinc/05/97/05/527059705.db2.gz XDGMFICCUOIVPN-JFLMPSFJSA-N 0 0 482.030 5.988 50 30 JKEARN Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cncc(C#Cc2ccccc2)c1 ZINC000003129132 527084238 /nfs/dbraw/zinc/08/42/38/527084238.db2.gz MYEQXCIGXIVDHT-UHFFFAOYSA-N 0 0 493.514 5.027 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccn(Cc2ccc(F)cc2)c1=O ZINC000015882792 527102270 /nfs/dbraw/zinc/10/22/70/527102270.db2.gz LIWPVRKDJGZSCC-UHFFFAOYSA-N 0 0 458.333 5.326 50 30 JKEARN O=C1[C@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1 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O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc(Oc2ccccc2)cc1 ZINC000020558899 527133552 /nfs/dbraw/zinc/13/35/52/527133552.db2.gz DFRWJGDVBLWAQT-ZXVVBBHZSA-N 0 0 482.561 5.965 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 ZINC000002151216 527136658 /nfs/dbraw/zinc/13/66/58/527136658.db2.gz RUXHMNKIQJSCIF-XMMPIXPASA-N 0 0 454.957 6.004 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 ZINC000002972397 527136693 /nfs/dbraw/zinc/13/66/93/527136693.db2.gz LAXNTAFPPITJMQ-VWLOTQADSA-N 0 0 498.966 5.733 50 30 JKEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1ccc(F)c(F)c1 ZINC000020575755 527138409 /nfs/dbraw/zinc/13/84/09/527138409.db2.gz MALBJMDSSIMRAR-ZDLGFXPLSA-N 0 0 466.918 5.166 50 30 JKEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000020575613 527138844 /nfs/dbraw/zinc/13/88/44/527138844.db2.gz IFGMFFKLARIHCS-PDGQHHTCSA-N 0 0 464.490 5.253 50 30 JKEARN Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Br)cc1 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O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cc(Cl)cc(Cl)c2)S1 ZINC000027522447 527394890 /nfs/dbraw/zinc/39/48/90/527394890.db2.gz IELILCZZIBRGPU-DCBAJMHUSA-N 0 0 498.435 6.196 50 30 JKEARN O=C(Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)Nc1cccc2ccccc21 ZINC000003080509 527430435 /nfs/dbraw/zinc/43/04/35/527430435.db2.gz YRBXQKZXGXWFCB-UHFFFAOYSA-N 0 0 492.366 7.034 50 30 JKEARN O=C(N(C1CCCCC1)C1CCCCC1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033353291 527432441 /nfs/dbraw/zinc/43/24/41/527432441.db2.gz DAPQXBRWSWNBQJ-AWEZNQCLSA-N 0 0 493.357 6.516 50 30 JKEARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000009301793 527449397 /nfs/dbraw/zinc/44/93/97/527449397.db2.gz OCVLJZYSDAGPFK-IQMFZBJNSA-N 0 0 497.429 5.651 50 30 JKEARN O=c1c2c(nc(NN=Cc3ccncc3)n1C1CCCCC1)-c1ccccc1CC21CCCCC1 ZINC000009183434 527455944 /nfs/dbraw/zinc/45/59/44/527455944.db2.gz QQHGNNCSTPBTEG-AJBULDERSA-N 0 0 467.617 6.015 50 30 JKEARN O=c1c2c3c(sc2ncn1/N=C/c1cn(Cc2c(F)cccc2Cl)c2ccccc12)CCCC3 ZINC000009273429 527460278 /nfs/dbraw/zinc/46/02/78/527460278.db2.gz AKBWWITZFXCCMW-PNQUVVCRSA-N 0 0 490.991 6.015 50 30 JKEARN O=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3 ZINC000002282002 527473729 /nfs/dbraw/zinc/47/37/29/527473729.db2.gz QIXJBQLHXCUZTC-UHFFFAOYSA-N 0 0 459.308 5.417 50 30 JKEARN O=C(Nc1cnn2c1nc(C(F)(F)F)cc2C(F)(F)F)Nc1cccc(C(F)(F)F)c1 ZINC000002142650 527493611 /nfs/dbraw/zinc/49/36/11/527493611.db2.gz QXXIKDSDSJQDGL-UHFFFAOYSA-N 0 0 457.256 5.430 50 30 JKEARN O=C(Nc1nc(-c2ccc(F)cc2)cn1/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1 ZINC000020616426 527498259 /nfs/dbraw/zinc/49/82/59/527498259.db2.gz LNMNNMGTFGXQNI-UVHMKAGCSA-N 0 0 468.319 6.522 50 30 JKEARN O=C(NC1CCCCC1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009264285 527513715 /nfs/dbraw/zinc/51/37/15/527513715.db2.gz YYHCMWNXOURPBK-LGGPFLRQSA-N 0 0 481.596 6.696 50 30 JKEARN O=C(Nc1sc(N=NCc2ccc(Cl)cc2Cl)nc1-c1ccc(F)cc1)c1ccccc1 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/nfs/dbraw/zinc/56/89/10/527568910.db2.gz ODFHKTWKQOTSKP-OAQYLSRUSA-N 0 0 485.494 5.354 50 30 JKEARN O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000020435780 527587552 /nfs/dbraw/zinc/58/75/52/527587552.db2.gz PBSCUVXYENDYMI-UHFFFAOYSA-N 0 0 468.454 5.298 50 30 JKEARN O=C(C=CC=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 ZINC000010059142 527596433 /nfs/dbraw/zinc/59/64/33/527596433.db2.gz MVBJOPFCTMLMEY-IHWZAFJDSA-N 0 0 488.381 5.412 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc2c3c1cccc3C(=O)N(c1ccccc1)C2=O ZINC000033556733 527604163 /nfs/dbraw/zinc/60/41/63/527604163.db2.gz HIMYOUQXQXMZRX-LTGZKZEYSA-N 0 0 479.535 7.204 50 30 JKEARN O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)c1ccc(NC2=NCCCS2)cc1 ZINC000009127194 527605198 /nfs/dbraw/zinc/60/51/98/527605198.db2.gz HIXGEPRSBWFXHX-PKNBQFBNSA-N 0 0 457.382 7.054 50 30 JKEARN O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=N/CCc2ccccc2)cc1[N+](=O)[O-] ZINC000003085242 527606159 /nfs/dbraw/zinc/60/61/59/527606159.db2.gz IDZZIBJQROWOLT-WSPOYTSVSA-N 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Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C(C)(C)C)cc1)Nc1ccc(C(C)C)cc1 ZINC000032972321 527628887 /nfs/dbraw/zinc/62/88/87/527628887.db2.gz HANPUBOUGPXPQF-UHFFFAOYSA-N 0 0 459.638 5.856 50 30 JKEARN O=C(/C=C/c1cccc2cccnc12)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000015634840 527628977 /nfs/dbraw/zinc/62/89/77/527628977.db2.gz BMWNJAOSWVHBHR-SDNWHVSQSA-N 0 0 481.349 6.402 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2[N+](=O)[O-])C1=C(O)C=Cc1ccccc1 ZINC000009111004 527629902 /nfs/dbraw/zinc/62/99/02/527629902.db2.gz ZLEQUAHCDQGXOZ-YAOQVBECSA-N 0 0 494.425 5.796 50 30 JKEARN O=C(/C=C/c1ccccc1)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 ZINC000012375757 527633586 /nfs/dbraw/zinc/63/35/86/527633586.db2.gz IDPBRNJOTKVING-SAPNQHFASA-N 0 0 472.500 5.636 50 30 JKEARN O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1 ZINC000004283019 527633651 /nfs/dbraw/zinc/63/36/51/527633651.db2.gz RPKQKIMWAFUBGB-SHXDQTRASA-N 0 0 486.435 5.199 50 30 JKEARN O=C(/C=C/c1ccccc1)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000012375755 527634395 /nfs/dbraw/zinc/63/43/95/527634395.db2.gz XGCNPWBFHWLYBW-SEDBHMIUSA-N 0 0 465.936 7.206 50 30 JKEARN O=C(/C=C/c1nn(-c2ccccc2)cc1-c1ccccc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000012273683 527650275 /nfs/dbraw/zinc/65/02/75/527650275.db2.gz LIPGXQADHJKJAE-BUHFOSPRSA-N 0 0 485.370 8.002 50 30 JKEARN O=C(/C=C/c1nc2ccccc2[nH]1)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000032106245 527650881 /nfs/dbraw/zinc/65/08/81/527650881.db2.gz ICUUOERWYGBKHB-OUKQBFOZSA-N 0 0 470.326 5.730 50 30 JKEARN O=C(/C=C1/S/C(=N/c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009892276 527651850 /nfs/dbraw/zinc/65/18/50/527651850.db2.gz AWRPWJUOXMETSZ-RLNMWHRDSA-N 0 0 469.900 5.908 50 30 JKEARN O=C(Cc1nc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2[nH]c1=O)c1ccc(Cl)cc1 ZINC000020177025 527653045 /nfs/dbraw/zinc/65/30/45/527653045.db2.gz SOTSRUAEKKVQQI-HMAPJEAMSA-N 0 0 480.351 5.097 50 30 JKEARN O=C(/C=C\c1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000033412381 527654123 /nfs/dbraw/zinc/65/41/23/527654123.db2.gz PAKYONINSIOJHL-NTMALXAHSA-N 0 0 453.719 7.519 50 30 JKEARN O=C(/C=C\c1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1OCc1ccccc1 ZINC000033918899 527655379 /nfs/dbraw/zinc/65/53/79/527655379.db2.gz PUVXQDUTIOUNKW-AQTBWJFISA-N 0 0 454.953 7.394 50 30 JKEARN O=C(/C=C\c1ccc2c(c1)OCCO2)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000033410931 527656090 /nfs/dbraw/zinc/65/60/90/527656090.db2.gz FIZHRCGCZVBUIG-POHAHGRESA-N 0 0 488.337 5.625 50 30 JKEARN O[C@@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21 ZINC000002274237 527656456 /nfs/dbraw/zinc/65/64/56/527656456.db2.gz BKQACYCBLLJVJL-GFCCVEGCSA-N 0 0 455.345 5.343 50 30 aggregator JKEARN O=C(/C=C\c1ccc2nccnc2c1)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000033380478 527657215 /nfs/dbraw/zinc/65/72/15/527657215.db2.gz AJAPBJUJTKOZLU-XFFZJAGNSA-N 0 0 482.337 5.797 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1 ZINC000032943485 527660599 /nfs/dbraw/zinc/66/05/99/527660599.db2.gz MRHWTJRHQIRJBS-UHFFFAOYSA-N 0 0 474.948 5.033 50 30 JKEARN O[C@@]1(c2ccccc2)CC(N=Nc2ncnc3sc4c(c32)CCCC4)=CC1c1ccccc1 ZINC000011852394 527682291 /nfs/dbraw/zinc/68/22/91/527682291.db2.gz PSQQKQWXOINRRV-LQYQJCSBSA-N 0 0 452.583 5.713 50 30 JKEARN FC(F)(F)c1ccc(Cl)c(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)c1 ZINC000015913313 527682782 /nfs/dbraw/zinc/68/27/82/527682782.db2.gz STYIVQXVLHZMRH-UHFFFAOYSA-N 0 0 461.940 6.487 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102369317 534967865 /nfs/dbraw/zinc/96/78/65/534967865.db2.gz FLTXJZDAKKUERF-HOGKFDNTSA-N 0 0 462.571 5.680 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102369320 534968692 /nfs/dbraw/zinc/96/86/92/534968692.db2.gz FLTXJZDAKKUERF-MOBKVPTQSA-N 0 0 462.571 5.680 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368659 534968832 /nfs/dbraw/zinc/96/88/32/534968832.db2.gz SBCSAHMUZTWBKC-CZNAVJSXSA-N 0 0 470.569 5.614 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)CC(C)C ZINC000102991351 534979163 /nfs/dbraw/zinc/97/91/63/534979163.db2.gz KRJUCVJTBXPMGY-UHFFFAOYSA-N 0 0 474.686 6.570 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000102616734 534981688 /nfs/dbraw/zinc/98/16/88/534981688.db2.gz MHBDSUWLVMYPLX-MRXNPFEDSA-N 0 0 499.848 5.063 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 ZINC000102313424 534982819 /nfs/dbraw/zinc/98/28/19/534982819.db2.gz GWBPERLKQHFJIV-QVAGMWBUSA-N 0 0 464.738 9.363 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000096019726 534984118 /nfs/dbraw/zinc/98/41/18/534984118.db2.gz LQFYQPOONUCHAS-UHFFFAOYSA-N 0 0 492.774 7.043 50 30 JKEARN CCCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000102684779 534987221 /nfs/dbraw/zinc/98/72/21/534987221.db2.gz XSQIAHDAFQIGQI-DGPALRBDSA-N 0 0 489.059 8.240 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102556018 535093804 /nfs/dbraw/zinc/09/38/04/535093804.db2.gz YMILRCTUDKMZIM-IUKMQXEJSA-N 0 0 490.556 5.577 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102881955 535123308 /nfs/dbraw/zinc/12/33/08/535123308.db2.gz VPRLHVMPHKBKBD-RXTQHAMCSA-N 0 0 453.966 5.238 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000096295142 535207298 /nfs/dbraw/zinc/20/72/98/535207298.db2.gz MHNRPFLKBAEXEC-MZNJEOGPSA-N 0 0 481.976 5.369 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102538330 535284911 /nfs/dbraw/zinc/28/49/11/535284911.db2.gz KZMWEZJKEPBDPO-NXLSWJSLSA-N 0 0 492.959 5.154 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102889583 535373805 /nfs/dbraw/zinc/37/38/05/535373805.db2.gz VUBCBNRCYZPXRB-UUALVTFQSA-N 0 0 483.564 5.246 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102880509 535418072 /nfs/dbraw/zinc/41/80/72/535418072.db2.gz MZCCXYBPRCAQGS-COUQNMRISA-N 0 0 488.565 5.840 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102511705 535418094 /nfs/dbraw/zinc/41/80/94/535418094.db2.gz OBROSMIJFOHDKL-ZHHPLPSFSA-N 0 0 488.540 5.769 50 30 JKEARN CCN=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000102437133 535422445 /nfs/dbraw/zinc/42/24/45/535422445.db2.gz UMDMLFCOLXJBRB-MRXNPFEDSA-N 0 0 455.889 5.021 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3)sc2c1 ZINC000102883364 535442270 /nfs/dbraw/zinc/44/22/70/535442270.db2.gz KATXWNYPIZICFX-HOGKFDNTSA-N 0 0 456.523 5.321 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102882733 535443150 /nfs/dbraw/zinc/44/31/50/535443150.db2.gz GTVWVEHALWCIHG-AYWGPLOBSA-N 0 0 486.549 5.330 50 30 JKEARN CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2OC(F)F)c1O ZINC000102417580 535661945 /nfs/dbraw/zinc/66/19/45/535661945.db2.gz LNARDJFGFLTHNA-ODCIPOBUSA-N 0 0 465.088 5.668 50 30 JKEARN CCN(CC)c1ccc(/C=C\C(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)cc1 ZINC000096316120 535682452 /nfs/dbraw/zinc/68/24/52/535682452.db2.gz XWJMIRMVNHIALI-AQTBWJFISA-N 0 0 455.001 7.606 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102694937 535827735 /nfs/dbraw/zinc/82/77/35/535827735.db2.gz ONCVGNXYWBWSHW-ZHHPLPSFSA-N 0 0 499.548 5.702 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102730155 535827917 /nfs/dbraw/zinc/82/79/17/535827917.db2.gz GIAGOOVTWSWNPU-AYWGPLOBSA-N 0 0 454.551 5.793 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102710262 535828124 /nfs/dbraw/zinc/82/81/24/535828124.db2.gz RIQGNZFTTNEVEJ-HOGKFDNTSA-N 0 0 474.538 5.395 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000102730152 535828990 /nfs/dbraw/zinc/82/89/90/535828990.db2.gz GIAGOOVTWSWNPU-ZHHPLPSFSA-N 0 0 454.551 5.793 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102704711 535829716 /nfs/dbraw/zinc/82/97/16/535829716.db2.gz YQRANNYYIWRRDJ-HOGKFDNTSA-N 0 0 474.969 6.138 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102717086 535829945 /nfs/dbraw/zinc/82/99/45/535829945.db2.gz NITFDUJMLRKTIE-AYWGPLOBSA-N 0 0 470.550 5.494 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccccc3F)sc2c1 ZINC000102870069 535830337 /nfs/dbraw/zinc/83/03/37/535830337.db2.gz ODSPLFRJUYQALV-ZHHPLPSFSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102706153 535831363 /nfs/dbraw/zinc/83/13/63/535831363.db2.gz VICHHSUICRTZMG-ZHHPLPSFSA-N 0 0 488.634 6.670 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102692165 535831484 /nfs/dbraw/zinc/83/14/84/535831484.db2.gz ALNHEWVEXKBSLK-JBCNATCCSA-N 0 0 460.580 5.855 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000102699204 535831632 /nfs/dbraw/zinc/83/16/32/535831632.db2.gz AHXYTZCLCSUZJI-NHFXJNLRSA-N 0 0 462.552 5.252 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102704735 535831645 /nfs/dbraw/zinc/83/16/45/535831645.db2.gz CUSDKEVISUZJIW-JBCNATCCSA-N 0 0 476.579 5.555 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccs3)sc2c1 ZINC000102718938 535831947 /nfs/dbraw/zinc/83/19/47/535831947.db2.gz DJBFPXXVDIFVMF-GHNGSUTGSA-N 0 0 452.582 5.608 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102706970 536539683 /nfs/dbraw/zinc/53/96/83/536539683.db2.gz PTRUXWWOGFVZKI-CZNAVJSXSA-N 0 0 489.543 5.171 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccs1 ZINC000102713497 536539885 /nfs/dbraw/zinc/53/98/85/536539885.db2.gz ZZUHVWKGPHOVKA-NXLSWJSLSA-N 0 0 477.582 5.094 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccccc1 ZINC000102534417 536540239 /nfs/dbraw/zinc/54/02/39/536540239.db2.gz KZYHYOSBHWSIIJ-CJJGVWJISA-N 0 0 471.553 5.032 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccs2)cc1C ZINC000102719384 536568446 /nfs/dbraw/zinc/56/84/46/536568446.db2.gz WFQIYFRITDRXHF-MRJHHRETSA-N 0 0 476.579 5.610 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102878686 536568799 /nfs/dbraw/zinc/56/87/99/536568799.db2.gz RSNRZQJKGVTMKF-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102875046 536569106 /nfs/dbraw/zinc/56/91/06/536569106.db2.gz SABGWIWEBQGCQF-HOGKFDNTSA-N 0 0 490.512 5.079 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1C ZINC000102699329 536569371 /nfs/dbraw/zinc/56/93/71/536569371.db2.gz UNBJJUXYLQVESC-AYWGPLOBSA-N 0 0 470.550 5.548 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)o2)cc1C ZINC000102722912 536570129 /nfs/dbraw/zinc/57/01/29/536570129.db2.gz BUUBFHDDIFALDR-HOGKFDNTSA-N 0 0 474.538 5.449 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102731016 536854444 /nfs/dbraw/zinc/85/44/44/536854444.db2.gz HXGXDFHYGUWZDJ-TXTDGAROSA-N 0 0 499.607 5.766 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccs2)c1 ZINC000102733273 537073600 /nfs/dbraw/zinc/07/36/00/537073600.db2.gz YGQAHDSXWZYFET-OBVHCKHUSA-N 0 0 476.579 5.610 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)c1 ZINC000102546744 537073799 /nfs/dbraw/zinc/07/37/99/537073799.db2.gz KIKBOOYTUSPPTQ-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(O)c2)c1 ZINC000102717574 537073929 /nfs/dbraw/zinc/07/39/29/537073929.db2.gz MBWZYWQEIJAWOZ-COUQNMRISA-N 0 0 486.549 5.254 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)o2)c1 ZINC000102712117 537074207 /nfs/dbraw/zinc/07/42/07/537074207.db2.gz UVMFWKRATGODIL-JBCNATCCSA-N 0 0 460.511 5.141 50 30 JKEARN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000239403091 574420575 /nfs/dbraw/zinc/42/05/75/574420575.db2.gz RMIVRCBSQPCSCQ-LSEUHZGCSA-N 0 0 484.721 6.501 50 30 endogenous,in-man JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(I)ccc1F ZINC000000623326 553712583 /nfs/dbraw/zinc/71/25/83/553712583.db2.gz YNOGJHRJNOVYRH-UHFFFAOYSA-N 0 0 493.360 5.404 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3ccc(Br)cc3)cc1)C1=C(CCCC1=O)N2 ZINC000000623344 553712641 /nfs/dbraw/zinc/71/26/41/553712641.db2.gz XDMJBXLGPFGHDV-UHFFFAOYSA-N 0 0 478.386 5.729 50 30 JKEARN COc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2Cl)[C@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624444 553713215 /nfs/dbraw/zinc/71/32/15/553713215.db2.gz HBJKJMJSTQURPS-UXHICEINSA-N 0 0 489.399 5.519 50 30 JKEARN COc1ccc([C@H](CC(=O)c2ccc(Cl)cc2Cl)[C@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624446 553713247 /nfs/dbraw/zinc/71/32/47/553713247.db2.gz HBJKJMJSTQURPS-PMACEKPBSA-N 0 0 489.399 5.519 50 30 JKEARN COc1ccc(C(=O)C[C@@H](c2ccc(OC)cc2)[C@H](C#N)c2ccc(Br)cc2)cc1 ZINC000000624485 553713356 /nfs/dbraw/zinc/71/33/56/553713356.db2.gz XAVSKTZZLNLNQK-BJKOFHAPSA-N 0 0 464.359 6.130 50 30 JKEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000000625528 553713931 /nfs/dbraw/zinc/71/39/31/553713931.db2.gz CKOPUXVHYFQLAI-VWLOTQADSA-N 0 0 473.525 5.194 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1 ZINC000000627509 553715185 /nfs/dbraw/zinc/71/51/85/553715185.db2.gz HWWSRAACQZSGDW-RUZDIDTESA-N 0 0 461.558 5.051 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1 ZINC000000627535 553715238 /nfs/dbraw/zinc/71/52/38/553715238.db2.gz FNEVPCXYUMNICR-AREMUKBSSA-N 0 0 475.585 5.441 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCC(=O)Nc1ccc(F)cc1 ZINC000000628504 553715923 /nfs/dbraw/zinc/71/59/23/553715923.db2.gz SMFVVAPPTMEMEP-UHFFFAOYSA-N 0 0 469.538 5.320 50 30 JKEARN COc1cc(OC)c([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000628686 553716180 /nfs/dbraw/zinc/71/61/80/553716180.db2.gz UQFVPSHNJUVAGL-SANMLTNESA-N 0 0 491.584 5.060 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC ZINC000000629327 553716643 /nfs/dbraw/zinc/71/66/43/553716643.db2.gz WPTFVXPMUQKZKS-OSPHWJPCSA-N 0 0 451.950 5.273 50 30 JKEARN COc1ccc(CCNc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n32)cc1OC ZINC000000632312 553718899 /nfs/dbraw/zinc/71/88/99/553718899.db2.gz OGPIUSDIQDZQES-UHFFFAOYSA-N 0 0 456.590 5.928 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)c(C)c2c1=O ZINC000000641593 553723900 /nfs/dbraw/zinc/72/39/00/553723900.db2.gz QNZYMESYDZKWQS-UHFFFAOYSA-N 0 0 454.404 5.298 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(F)cc2F)o1 ZINC000000648755 553729741 /nfs/dbraw/zinc/72/97/41/553729741.db2.gz FUFSUZHHVINLBE-XMMPIXPASA-N 0 0 471.500 5.304 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(F)cc2Cl)o1 ZINC000000649290 553730542 /nfs/dbraw/zinc/73/05/42/553730542.db2.gz QPFPICDZFAXFIP-XMMPIXPASA-N 0 0 487.955 5.818 50 30 JKEARN Cc1cc(C)c(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c(C)c1 ZINC000000649282 553730554 /nfs/dbraw/zinc/73/05/54/553730554.db2.gz IYAFZTSEKYBYBP-UHFFFAOYSA-N 0 0 483.597 5.374 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000000650720 553731864 /nfs/dbraw/zinc/73/18/64/553731864.db2.gz VCHHAGVVCMAOON-AREMUKBSSA-N 0 0 474.601 5.725 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000654419 553735008 /nfs/dbraw/zinc/73/50/08/553735008.db2.gz VBNKRWOCTJZNRR-UHFFFAOYSA-N 0 0 488.422 5.527 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000654599 553735334 /nfs/dbraw/zinc/73/53/34/553735334.db2.gz HZFCNLBMSULBAM-CCLHPLFOSA-N 0 0 453.498 5.515 50 30 JKEARN N#Cc1c(SCC(=O)NCc2ccc(F)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000000658889 553737652 /nfs/dbraw/zinc/73/76/52/553737652.db2.gz VSFFFYZDGRCQKK-UHFFFAOYSA-N 0 0 451.470 5.248 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)N=C1C[C@H](c3ccccc3)CC(=O)C1[C@H]1c3ccccc3C(=O)N21 ZINC000000659882 553738860 /nfs/dbraw/zinc/73/88/60/553738860.db2.gz LPSMDXAEZSJUBA-GTYOFVGBSA-N 0 0 496.566 6.445 50 30 JKEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(Br)cc3)n2)c1 ZINC000000662122 553739885 /nfs/dbraw/zinc/73/98/85/553739885.db2.gz VXSXEDMXNLRZRV-UHFFFAOYSA-N 0 0 454.349 5.122 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1OC ZINC000000662027 553739898 /nfs/dbraw/zinc/73/98/98/553739898.db2.gz ZYODUDIQQOOBLE-UHFFFAOYSA-N 0 0 474.369 5.675 50 30 JKEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1ccc(Cl)cc1Cl ZINC000000662267 553740304 /nfs/dbraw/zinc/74/03/04/553740304.db2.gz BJSHYSPHWNIJTQ-UHFFFAOYSA-N 0 0 472.353 5.064 50 30 JKEARN COC(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000000664224 553741078 /nfs/dbraw/zinc/74/10/78/553741078.db2.gz ZCYUHKKADBKFJB-UHFFFAOYSA-N 0 0 477.489 5.218 50 30 JKEARN CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)ccc2O)C2=C1CC(C)(C)CC2=O ZINC000000665639 553741902 /nfs/dbraw/zinc/74/19/02/553741902.db2.gz IYOJFAWDUOOFNN-UHFFFAOYSA-N 0 0 458.396 5.470 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(OC)cc2OC)cc1 ZINC000000666725 553742844 /nfs/dbraw/zinc/74/28/44/553742844.db2.gz RMGPISMGZDWPCV-WINIVTDRSA-N 0 0 491.584 5.026 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2OC(C)C)cc1 ZINC000000666830 553742874 /nfs/dbraw/zinc/74/28/74/553742874.db2.gz SJEVRCWITSAGFZ-KMRXNPHXSA-N 0 0 489.612 5.796 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC(=O)c2ccccc2F)cc1 ZINC000000669519 553744376 /nfs/dbraw/zinc/74/43/76/553744376.db2.gz ZZJFDYRSYXEKIT-UHFFFAOYSA-N 0 0 488.555 6.445 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccc(Cl)cc2)o1 ZINC000000669573 553744444 /nfs/dbraw/zinc/74/44/44/553744444.db2.gz MWEMBLVTWCCSBT-MHZLTWQESA-N 0 0 474.988 6.627 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)c(OC)c1 ZINC000000671172 553745345 /nfs/dbraw/zinc/74/53/45/553745345.db2.gz OKXFQJIZYXMXPQ-HHHXNRCGSA-N 0 0 462.590 5.893 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)C[C@@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(C)=O ZINC000000672440 553746135 /nfs/dbraw/zinc/74/61/35/553746135.db2.gz KBOQJEPTDFCZTR-JRPXNJEYSA-N 0 0 482.580 6.014 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)C[C@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(C)=O ZINC000000672433 553746189 /nfs/dbraw/zinc/74/61/89/553746189.db2.gz KBOQJEPTDFCZTR-DFXYEROKSA-N 0 0 482.580 6.014 50 30 JKEARN CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)ccc1O ZINC000000672496 553746205 /nfs/dbraw/zinc/74/62/05/553746205.db2.gz CUSJKXZGIWEQRB-QFIPXVFZSA-N 0 0 474.479 5.496 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000674192 553747590 /nfs/dbraw/zinc/74/75/90/553747590.db2.gz YTCJNVGEBCRONS-QUGAMOGWSA-N 0 0 457.486 5.498 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(OC)c1OC ZINC000000678614 553751805 /nfs/dbraw/zinc/75/18/05/553751805.db2.gz VTNYSRDXSOOTAY-JWIGPWBQSA-N 0 0 490.987 6.345 50 30 biogenic,in-vitro JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(F)cc2)cc1OC ZINC000000678701 553751812 /nfs/dbraw/zinc/75/18/12/553751812.db2.gz AZSBGRYVEAOPMI-AFMDSPMNSA-N 0 0 479.548 5.156 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 ZINC000000679206 553752284 /nfs/dbraw/zinc/75/22/84/553752284.db2.gz HRYYTBSBUBDMRZ-SIBVEZHUSA-N 0 0 493.625 5.350 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c(OC)c1 ZINC000000682650 553754630 /nfs/dbraw/zinc/75/46/30/553754630.db2.gz ZXYCFNBHOFUGTN-JOCHJYFZSA-N 0 0 474.479 5.409 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Br)cc1 ZINC000000685676 553756219 /nfs/dbraw/zinc/75/62/19/553756219.db2.gz UHTFOCJLPISSAC-WGDIFIGCSA-N 0 0 475.386 6.437 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O ZINC000000685709 553756231 /nfs/dbraw/zinc/75/62/31/553756231.db2.gz JJPGTIZLYKLPGF-VKGTZQKMSA-N 0 0 456.542 5.779 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Br)cc1 ZINC000000685675 553756280 /nfs/dbraw/zinc/75/62/80/553756280.db2.gz UHTFOCJLPISSAC-MRDQGFSESA-N 0 0 475.386 6.437 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000688376 553758129 /nfs/dbraw/zinc/75/81/29/553758129.db2.gz WHNJOFNXEAAEGV-JOCHJYFZSA-N 0 0 496.405 5.095 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)=C(C)NC2=C1C(=O)CCC2 ZINC000000689635 553758852 /nfs/dbraw/zinc/75/88/52/553758852.db2.gz STRWGZAOMREOPD-JOCHJYFZSA-N 0 0 490.909 5.974 50 30 JKEARN Cc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000702472 553761147 /nfs/dbraw/zinc/76/11/47/553761147.db2.gz KFXBVQBCCBLIOY-OAQYLSRUSA-N 0 0 475.589 5.710 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000000702440 553761176 /nfs/dbraw/zinc/76/11/76/553761176.db2.gz WCICRUJLGJSUNZ-AREMUKBSSA-N 0 0 471.553 5.229 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000000702699 553761330 /nfs/dbraw/zinc/76/13/30/553761330.db2.gz WNXKQAZEMSSVQY-RSXGOPAZSA-N 0 0 469.537 5.545 50 30 JKEARN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(C)cc2)nc1C ZINC000000702928 553761693 /nfs/dbraw/zinc/76/16/93/553761693.db2.gz VDLHTWXHQIAXQR-OAQYLSRUSA-N 0 0 472.522 5.492 50 30 JKEARN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccccc2)nc1C ZINC000000702925 553761770 /nfs/dbraw/zinc/76/17/70/553761770.db2.gz NKVNTGIYHYBMGL-FQEVSTJZSA-N 0 0 458.495 5.183 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000000703124 553761994 /nfs/dbraw/zinc/76/19/94/553761994.db2.gz XVBPKKWFNFIQGL-DEOSSOPVSA-N 0 0 498.535 6.581 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000000702987 553762024 /nfs/dbraw/zinc/76/20/24/553762024.db2.gz WLIFZJKHEORVAK-DEOSSOPVSA-N 0 0 455.510 6.102 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000000703125 553762027 /nfs/dbraw/zinc/76/20/27/553762027.db2.gz XVBPKKWFNFIQGL-XMMPIXPASA-N 0 0 498.535 6.581 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OCc3ccccc3)c2)cc1 ZINC000000703369 553762398 /nfs/dbraw/zinc/76/23/98/553762398.db2.gz YTVBFSFYSWAKMW-MUUNZHRXSA-N 0 0 490.559 5.748 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000000703166 553762452 /nfs/dbraw/zinc/76/24/52/553762452.db2.gz RWWILOJBMLJPCW-QYBDOPJKSA-N 0 0 482.580 5.481 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3cccs3)nc2c(C)c1 ZINC000000703126 553762513 /nfs/dbraw/zinc/76/25/13/553762513.db2.gz IBJKWQZBLFIJGN-QFIPXVFZSA-N 0 0 486.574 6.504 50 30 JKEARN Cc1cc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)o2)ccc1[N+](=O)[O-] ZINC000000705281 553763294 /nfs/dbraw/zinc/76/32/94/553763294.db2.gz ZQFVYCJJKKLWKW-UHFFFAOYSA-N 0 0 475.541 6.563 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000000709407 553765410 /nfs/dbraw/zinc/76/54/10/553765410.db2.gz WKPWMNRDRWUPQB-QWXGXRTQSA-N 0 0 489.915 5.956 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000000709533 553765418 /nfs/dbraw/zinc/76/54/18/553765418.db2.gz HIHNQKOFUMHHPW-DNOBIOAJSA-N 0 0 460.961 6.337 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000000709410 553765428 /nfs/dbraw/zinc/76/54/28/553765428.db2.gz MMMVLXUCHWWCIQ-CRYYWNKWSA-N 0 0 490.987 6.432 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)cc1OC ZINC000000709937 553765874 /nfs/dbraw/zinc/76/58/74/553765874.db2.gz DVSIYWDOMYVZHA-RKOGDMNLSA-N 0 0 462.496 5.962 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1OC ZINC000000709740 553765882 /nfs/dbraw/zinc/76/58/82/553765882.db2.gz XARIKKKVMUHCHJ-CBZJRKILSA-N 0 0 494.513 6.702 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000000710617 553766379 /nfs/dbraw/zinc/76/63/79/553766379.db2.gz MPTQTIYSHCTNCN-XDBZFTIUSA-N 0 0 472.541 5.398 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000000710614 553766409 /nfs/dbraw/zinc/76/64/09/553766409.db2.gz MPTQTIYSHCTNCN-WRHNGFHOSA-N 0 0 472.541 5.398 50 30 JKEARN COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)o1 ZINC000000712717 553767297 /nfs/dbraw/zinc/76/72/97/553767297.db2.gz COYNNYVAFQBWHN-GDLZYMKVSA-N 0 0 494.547 7.326 50 30 JKEARN CC(=O)Oc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Cl ZINC000000713062 553767483 /nfs/dbraw/zinc/76/74/83/553767483.db2.gz SWKDCRDHVLNZTB-UHFFFAOYSA-N 0 0 477.384 6.319 50 30 JKEARN CCOC(=O)COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000713091 553767549 /nfs/dbraw/zinc/76/75/49/553767549.db2.gz YFRLUCPBVBWMMR-GDLZYMKVSA-N 0 0 485.580 6.100 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)cc1O ZINC000000714185 553767734 /nfs/dbraw/zinc/76/77/34/553767734.db2.gz MTIDBQMTJLLVER-UHFFFAOYSA-N 0 0 489.406 5.954 50 30 JKEARN Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1 ZINC000000715865 553768597 /nfs/dbraw/zinc/76/85/97/553768597.db2.gz VULZWFJKHXIGQU-UHFFFAOYSA-N 0 0 494.403 7.226 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000000716167 553768676 /nfs/dbraw/zinc/76/86/76/553768676.db2.gz GXXJYTADEFNASN-VWLOTQADSA-N 0 0 481.976 5.459 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000000717031 553769007 /nfs/dbraw/zinc/76/90/07/553769007.db2.gz GROCIZPIUGGMEV-SGANQWHYSA-N 0 0 462.571 5.753 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000000717199 553769300 /nfs/dbraw/zinc/76/93/00/553769300.db2.gz MDMFFPUKYUUJFQ-HXUWFJFHSA-N 0 0 468.372 5.332 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000717482 553769604 /nfs/dbraw/zinc/76/96/04/553769604.db2.gz UPLNYDVMBKHCPY-BXKMTCNYSA-N 0 0 451.563 5.735 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000717480 553769621 /nfs/dbraw/zinc/76/96/21/553769621.db2.gz UPLNYDVMBKHCPY-MZNJEOGPSA-N 0 0 451.563 5.735 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000000717489 553769626 /nfs/dbraw/zinc/76/96/26/553769626.db2.gz JUISVYCQDRDJNL-YCRPNKLZSA-N 0 0 461.505 5.692 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000000717492 553769638 /nfs/dbraw/zinc/76/96/38/553769638.db2.gz JUISVYCQDRDJNL-QVKFZJNVSA-N 0 0 461.505 5.692 50 30 JKEARN O=C(C1CC1)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000000718089 553770122 /nfs/dbraw/zinc/77/01/22/553770122.db2.gz DAUXWKPLXFVIIO-NGOKVRLYSA-N 0 0 486.974 6.790 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)c(Cl)c3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000000718093 553770232 /nfs/dbraw/zinc/77/02/32/553770232.db2.gz RGUVBVAYJBKQDS-DWXRJYCRSA-N 0 0 478.379 6.309 50 30 JKEARN O=C(Cc1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1cccs1 ZINC000000718120 553770243 /nfs/dbraw/zinc/77/02/43/553770243.db2.gz KPACZAZGZJXFKY-SLGOVJDISA-N 0 0 490.628 6.891 50 30 JKEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000000718263 553770403 /nfs/dbraw/zinc/77/04/03/553770403.db2.gz YWWPINNDSJTXMZ-BTYSJIOQSA-N 0 0 492.575 5.784 50 30 JKEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000000718265 553770429 /nfs/dbraw/zinc/77/04/29/553770429.db2.gz YWWPINNDSJTXMZ-IADCTJSHSA-N 0 0 492.575 5.784 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc3ccccc3c2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719625 553771470 /nfs/dbraw/zinc/77/14/70/553771470.db2.gz JMMAIYCNLRBIHN-UHFFFAOYSA-N 0 0 472.591 6.341 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC ZINC000000720704 553772288 /nfs/dbraw/zinc/77/22/88/553772288.db2.gz QBFAMPIUGRFWST-OYLFLEFRSA-N 0 0 462.571 5.753 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)Nc1cccc2ccccc21 ZINC000000723892 553773276 /nfs/dbraw/zinc/77/32/76/553773276.db2.gz YGVQZTLNZAMVOH-UHFFFAOYSA-N 0 0 473.579 5.788 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000726685 553774249 /nfs/dbraw/zinc/77/42/49/553774249.db2.gz NBCVWDVLUGFACI-VWLOTQADSA-N 0 0 467.606 5.574 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000000726530 553774268 /nfs/dbraw/zinc/77/42/68/553774268.db2.gz SOVKNNXDXIRRLC-XMMPIXPASA-N 0 0 491.584 5.060 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000726684 553774270 /nfs/dbraw/zinc/77/42/70/553774270.db2.gz NBCVWDVLUGFACI-RUZDIDTESA-N 0 0 467.606 5.574 50 30 JKEARN N#Cc1c(SCC(=O)c2cccs2)nc2c(c1-c1ccc(-c3ccccc3)o1)CCCC2 ZINC000000727256 553774547 /nfs/dbraw/zinc/77/45/47/553774547.db2.gz VDXKJBDHYIQDSQ-UHFFFAOYSA-N 0 0 456.592 6.796 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)c1 ZINC000000729535 553775311 /nfs/dbraw/zinc/77/53/11/553775311.db2.gz JOZHLQIGIAJUEA-JWIGPWBQSA-N 0 0 474.944 6.057 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccs2)c1 ZINC000000729667 553775320 /nfs/dbraw/zinc/77/53/20/553775320.db2.gz GFCAWCOILOJCFU-WXTAPIANSA-N 0 0 463.599 5.604 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n1)CCCC2 ZINC000000756455 553777799 /nfs/dbraw/zinc/77/77/99/553777799.db2.gz MPBXWWLORQAGOR-UHFFFAOYSA-N 0 0 467.476 5.479 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc3ccccc32)cc1OC ZINC000000781102 553779107 /nfs/dbraw/zinc/77/91/07/553779107.db2.gz LWVQULLXFUCDED-ROTAYESASA-N 0 0 476.576 6.837 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc3ccccc32)cc1OC ZINC000000781103 553779118 /nfs/dbraw/zinc/77/91/18/553779118.db2.gz LWVQULLXFUCDED-BGOLNKOXSA-N 0 0 476.576 6.837 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC ZINC000000781252 553779379 /nfs/dbraw/zinc/77/93/79/553779379.db2.gz HWAJYZSKDVLBHP-HJPURHCSSA-N 0 0 467.587 5.079 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000000781107 553779385 /nfs/dbraw/zinc/77/93/85/553779385.db2.gz XXZNPQMFIQVQRH-SLQAJWMNSA-N 0 0 486.568 5.788 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000000781236 553779429 /nfs/dbraw/zinc/77/94/29/553779429.db2.gz WXPUMAVDFOCUSY-FYSMJZIKSA-N 0 0 497.613 5.087 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc2ccccc21 ZINC000000781351 553779547 /nfs/dbraw/zinc/77/95/47/553779547.db2.gz ZWVDLLBKIRMJAZ-PIIWDFAUSA-N 0 0 483.564 5.392 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781292 553779591 /nfs/dbraw/zinc/77/95/91/553779591.db2.gz PGLJDOIQSCETFN-BXKMTCNYSA-N 0 0 451.563 5.735 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781611 553779906 /nfs/dbraw/zinc/77/99/06/553779906.db2.gz AQXDLQFNWJGQEU-BCHFMIIMSA-N 0 0 473.569 5.992 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccsc1 ZINC000000781673 553779956 /nfs/dbraw/zinc/77/99/56/553779956.db2.gz ZNCPFHINWXHHQM-BVZFJXPGSA-N 0 0 463.599 5.604 50 30 JKEARN CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000000797374 553782672 /nfs/dbraw/zinc/78/26/72/553782672.db2.gz RTYCYUHIWYQYQL-MUUNZHRXSA-N 0 0 455.554 6.473 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000000797779 553782859 /nfs/dbraw/zinc/78/28/59/553782859.db2.gz SQMATEZEVYXOLH-VWLOTQADSA-N 0 0 485.511 5.155 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2coc3ccccc3c2=O)cc1 ZINC000000801171 553784134 /nfs/dbraw/zinc/78/41/34/553784134.db2.gz XTSKSCGALPXUKH-SANMLTNESA-N 0 0 499.563 5.149 50 30 biogenic JKEARN C[C@H](NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N)c1ccccc1 ZINC000000804078 553784556 /nfs/dbraw/zinc/78/45/56/553784556.db2.gz VHHQYUDOUZMAPK-AWEZNQCLSA-N 0 0 485.487 5.337 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2OC)cc1 ZINC000000808734 553784742 /nfs/dbraw/zinc/78/47/42/553784742.db2.gz NSVKQKRQFRPDOW-CCLHPLFOSA-N 0 0 475.585 5.265 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2OC)cc1 ZINC000000808733 553784766 /nfs/dbraw/zinc/78/47/66/553784766.db2.gz NSVKQKRQFRPDOW-HRFSGMKKSA-N 0 0 475.585 5.265 50 30 JKEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000000808765 553785079 /nfs/dbraw/zinc/78/50/79/553785079.db2.gz KAJZHXDCDJYRMQ-VKGTZQKMSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000000808763 553785081 /nfs/dbraw/zinc/78/50/81/553785081.db2.gz KAJZHXDCDJYRMQ-GDJIYFAZSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC ZINC000000812834 553785084 /nfs/dbraw/zinc/78/50/84/553785084.db2.gz HZILJFBKWHGTBS-WXTAPIANSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)cc1OC ZINC000000812910 553785322 /nfs/dbraw/zinc/78/53/22/553785322.db2.gz NKQSOOLNQUGKHI-JMQGSBJISA-N 0 0 486.568 5.701 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000000820721 553786069 /nfs/dbraw/zinc/78/60/69/553786069.db2.gz JKBAOVBIZRCOFX-NDEPHWFRSA-N 0 0 463.537 6.848 50 30 JKEARN Cc1c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)c(=O)n(-c2ccccc2)n1C ZINC000000822706 553786996 /nfs/dbraw/zinc/78/69/96/553786996.db2.gz PGSQHOQUWSTZAJ-ZMOGYAJESA-N 0 0 481.306 5.166 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000823438 553787265 /nfs/dbraw/zinc/78/72/65/553787265.db2.gz IISBWMNLZODLFV-AREMUKBSSA-N 0 0 459.586 5.821 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000000828258 553789548 /nfs/dbraw/zinc/78/95/48/553789548.db2.gz RZJXQUUWRDZAET-UHFFFAOYSA-N 0 0 495.959 6.908 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O ZINC000000828731 553789799 /nfs/dbraw/zinc/78/97/99/553789799.db2.gz YMTGNPCGBRKDCI-QHCPKHFHSA-N 0 0 450.332 5.990 50 30 JKEARN COc1cc([C@H]2c3ccc4ccccc4c3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000831850 553790520 /nfs/dbraw/zinc/79/05/20/553790520.db2.gz KIHAGRPBNAQVSX-QFIPXVFZSA-N 0 0 478.386 6.517 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(C)cc1 ZINC000000842517 553793637 /nfs/dbraw/zinc/79/36/37/553793637.db2.gz FKXFBPSKUVNQNN-SGNDLWITSA-N 0 0 456.380 5.156 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000000844141 553794868 /nfs/dbraw/zinc/79/48/68/553794868.db2.gz CMDPTNMZFPWNDY-SBUREZEXSA-N 0 0 456.369 5.918 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000000844189 553794871 /nfs/dbraw/zinc/79/48/71/553794871.db2.gz IUMDBTWZESGCPA-UQBPGWFLSA-N 0 0 465.977 5.663 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000000844196 553794875 /nfs/dbraw/zinc/79/48/75/553794875.db2.gz VGAXDSXAFUCICB-NRFANRHFSA-N 0 0 490.394 5.007 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000000845076 553795404 /nfs/dbraw/zinc/79/54/04/553795404.db2.gz LBGRJEKIBROUCP-ZDUSSCGKSA-N 0 0 481.503 5.725 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1cc(Br)ccc1O ZINC000000847514 553796455 /nfs/dbraw/zinc/79/64/55/553796455.db2.gz UDWJDMMLGXFQOR-PZJWPPBQSA-N 0 0 450.332 5.197 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 ZINC000000846446 553796503 /nfs/dbraw/zinc/79/65/03/553796503.db2.gz KVMSFQOHOZMRPR-QFIPXVFZSA-N 0 0 472.522 5.096 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000000847693 553796753 /nfs/dbraw/zinc/79/67/53/553796753.db2.gz VQFUQRCUHGDMSV-JIPXPUAJSA-N 0 0 475.585 5.407 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000848078 553797005 /nfs/dbraw/zinc/79/70/05/553797005.db2.gz SEHBNGRBHKPVRX-AFMDSPMNSA-N 0 0 493.987 5.630 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000000848016 553797022 /nfs/dbraw/zinc/79/70/22/553797022.db2.gz NFXOEKCCTFJGGL-FYBSXPHGSA-N 0 0 493.603 5.843 50 30 JKEARN COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000000853498 553799123 /nfs/dbraw/zinc/79/91/23/553799123.db2.gz MEFSMILGGAFDLL-UHFFFAOYSA-N 0 0 465.578 6.335 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccncc2)cc1 ZINC000000853790 553799338 /nfs/dbraw/zinc/79/93/38/553799338.db2.gz PUARWPKLEFMKBM-FIPFOOKPSA-N 0 0 480.564 5.195 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccncc2)cc1 ZINC000000853787 553799346 /nfs/dbraw/zinc/79/93/46/553799346.db2.gz PUARWPKLEFMKBM-QDPGVEIFSA-N 0 0 480.564 5.195 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000000856595 553800474 /nfs/dbraw/zinc/80/04/74/553800474.db2.gz KTWFTMYZABQFJW-XDBZFTIUSA-N 0 0 486.568 5.701 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000000857640 553800940 /nfs/dbraw/zinc/80/09/40/553800940.db2.gz VNWBBZLKGQYBDB-LJAQVGFWSA-N 0 0 466.581 6.429 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000000857641 553801142 /nfs/dbraw/zinc/80/11/42/553801142.db2.gz WNQIDTLMDJMSMG-SSEXGKCCSA-N 0 0 480.608 6.819 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(Cl)cc2)cc1 ZINC000000861414 553802188 /nfs/dbraw/zinc/80/21/88/553802188.db2.gz LMYNVZKFTONLFH-RXFWQSSRSA-N 0 0 480.004 5.909 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(Cl)cc2)cc1 ZINC000000861410 553802196 /nfs/dbraw/zinc/80/21/96/553802196.db2.gz HPIDZCPPFIIHCL-CCLHPLFOSA-N 0 0 492.015 6.196 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000000861399 553802206 /nfs/dbraw/zinc/80/22/06/553802206.db2.gz WGDSMXVQUOJQML-FNZWTVRRSA-N 0 0 490.556 5.164 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000861337 553802209 /nfs/dbraw/zinc/80/22/09/553802209.db2.gz YUNSTKWZNRNSQG-DCFHFQCYSA-N 0 0 471.553 5.263 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2F)cc1OC ZINC000000863470 553803599 /nfs/dbraw/zinc/80/35/99/553803599.db2.gz NOLPMFAWLVVXTG-WXTAPIANSA-N 0 0 479.548 5.156 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc(C)cc(C)c4)nc3c2)c1O ZINC000000864869 553804076 /nfs/dbraw/zinc/80/40/76/553804076.db2.gz KQVGIVGLGSGLKB-BRJLIKDPSA-N 0 0 451.320 6.339 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@@H](c1cccc(Br)c1)N2 ZINC000000864947 553804107 /nfs/dbraw/zinc/80/41/07/553804107.db2.gz HZTMOOIROYRQCY-RUZDIDTESA-N 0 0 473.370 6.266 50 30 JKEARN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000000865392 553804368 /nfs/dbraw/zinc/80/43/68/553804368.db2.gz LBTRTPVFKAYYDO-LQKURTRISA-N 0 0 485.367 5.808 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCc3ccccc3)nc(C)c2C(=O)Nc2ccccc2)cc1 ZINC000000874813 553811597 /nfs/dbraw/zinc/81/15/97/553811597.db2.gz IFSHXYITLWHINI-UHFFFAOYSA-N 0 0 465.578 6.482 50 30 JKEARN COc1cccc([C@@H](CC(=O)Nc2sc3c(c2C#N)CCCC3)NC(=O)c2ccccc2)c1 ZINC000000877585 553813440 /nfs/dbraw/zinc/81/34/40/553813440.db2.gz SSNUMSDDCIAVPP-JOCHJYFZSA-N 0 0 459.571 5.007 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1cccc(F)c1 ZINC000000882647 553819335 /nfs/dbraw/zinc/81/93/35/553819335.db2.gz AELKFICEQPMHNU-RUZDIDTESA-N 0 0 469.512 5.536 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(F)cc1 ZINC000000882720 553819500 /nfs/dbraw/zinc/81/95/00/553819500.db2.gz ATKGBGXGJZBGSV-RUZDIDTESA-N 0 0 469.512 5.536 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1F ZINC000000882711 553819526 /nfs/dbraw/zinc/81/95/26/553819526.db2.gz QONFSWCLFRZNND-RUZDIDTESA-N 0 0 469.512 5.536 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000000883211 553819982 /nfs/dbraw/zinc/81/99/82/553819982.db2.gz SCOMXXQNQUNAMJ-CHJDUVSTSA-N 0 0 468.597 6.807 50 30 JKEARN CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000000883154 553820024 /nfs/dbraw/zinc/82/00/24/553820024.db2.gz DYVDWEJZXRTCHQ-KCWXNJEJSA-N 0 0 454.570 6.246 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000000883204 553820042 /nfs/dbraw/zinc/82/00/42/553820042.db2.gz SCOMXXQNQUNAMJ-RCRUUEGKSA-N 0 0 468.597 6.807 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)cc2)cc1 ZINC000000883311 553820391 /nfs/dbraw/zinc/82/03/91/553820391.db2.gz LRXXAANYTHRFMS-MMTVBGGISA-N 0 0 454.526 5.600 50 30 JKEARN O=C(N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccs1)C(F)(F)F ZINC000000893623 553830316 /nfs/dbraw/zinc/83/03/16/553830316.db2.gz JPHMYXDEOGYCSG-HJPURHCSSA-N 0 0 468.500 6.211 50 30 JKEARN O=C(N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1cccs1)C(F)(F)F ZINC000000893621 553830347 /nfs/dbraw/zinc/83/03/47/553830347.db2.gz JPHMYXDEOGYCSG-WAIKUNEKSA-N 0 0 468.500 6.211 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccccc2OCc2ccc(Cl)cc2Cl)C1 ZINC000000936897 553873966 /nfs/dbraw/zinc/87/39/66/553873966.db2.gz UKRQBNFWHIARCM-JOCHJYFZSA-N 0 0 469.372 5.822 50 30 JKEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937285 553874615 /nfs/dbraw/zinc/87/46/15/553874615.db2.gz XKAKTMRXIOCMKN-SJKOYZFVSA-N 0 0 488.451 5.624 50 30 JKEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937281 553874633 /nfs/dbraw/zinc/87/46/33/553874633.db2.gz GMLTTZGLOHTZJD-GOSISDBHSA-N 0 0 468.579 5.017 50 30 JKEARN C=CCn1c(COc2ccc(CCC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000000938159 553875219 /nfs/dbraw/zinc/87/52/19/553875219.db2.gz JCAAXGMIOFAEJD-UHFFFAOYSA-N 0 0 471.026 5.688 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000947696 553879660 /nfs/dbraw/zinc/87/96/60/553879660.db2.gz MCJWATCDDDWFSZ-UHFFFAOYSA-N 0 0 456.976 5.841 50 30 JKEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 ZINC000000949861 553880466 /nfs/dbraw/zinc/88/04/66/553880466.db2.gz PGKRAKCFFXKFAB-UHFFFAOYSA-N 0 0 496.061 5.486 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)nnc1-c1ccccc1 ZINC000000949834 553880484 /nfs/dbraw/zinc/88/04/84/553880484.db2.gz UWDDRDIPSCXUAK-UHFFFAOYSA-N 0 0 496.061 5.871 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000000952432 553881800 /nfs/dbraw/zinc/88/18/00/553881800.db2.gz RFBBKVPQXZRWPI-XMMPIXPASA-N 0 0 451.950 5.450 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc(Cl)cc1 ZINC000000958598 553884872 /nfs/dbraw/zinc/88/48/72/553884872.db2.gz RXJMHWXZYCGADM-HXUWFJFHSA-N 0 0 478.017 5.916 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000000959791 553885650 /nfs/dbraw/zinc/88/56/50/553885650.db2.gz BVQXGFJKUAYKBA-HXUWFJFHSA-N 0 0 488.569 5.583 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000000959820 553885671 /nfs/dbraw/zinc/88/56/71/553885671.db2.gz IYPUNAXQSOHKMI-IBGZPJMESA-N 0 0 478.505 5.086 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccccc1[N+](=O)[O-] ZINC000000959792 553885739 /nfs/dbraw/zinc/88/57/39/553885739.db2.gz BVQXGFJKUAYKBA-FQEVSTJZSA-N 0 0 488.569 5.583 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCS(=O)(=O)c1ccc(Cl)cc1 ZINC000000971466 553887515 /nfs/dbraw/zinc/88/75/15/553887515.db2.gz DSCAWVUHPMYCKU-UHFFFAOYSA-N 0 0 482.936 5.858 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cccnc1Cl ZINC000000971484 553887537 /nfs/dbraw/zinc/88/75/37/553887537.db2.gz YXEHVZVTTUGLNL-UHFFFAOYSA-N 0 0 492.866 5.147 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1C(c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccccc3)CC1=O)O2 ZINC000000974930 553888370 /nfs/dbraw/zinc/88/83/70/553888370.db2.gz AAELFPNIHJJWMU-FGZHOGPDSA-N 0 0 478.544 6.013 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1C(c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccccc3)CC1=O)O2 ZINC000000974929 553888403 /nfs/dbraw/zinc/88/84/03/553888403.db2.gz AAELFPNIHJJWMU-VXKWHMMOSA-N 0 0 478.544 6.013 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccncc1 ZINC000000987103 553893794 /nfs/dbraw/zinc/89/37/94/553893794.db2.gz ZLBHFZQVKBEODZ-UHFFFAOYSA-N 0 0 498.637 5.842 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)(F)F)sc2C1 ZINC000000994587 553897002 /nfs/dbraw/zinc/89/70/02/553897002.db2.gz WESXCHZAKADSGL-ZDUSSCGKSA-N 0 0 481.503 5.725 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1 ZINC000001002568 553898792 /nfs/dbraw/zinc/89/87/92/553898792.db2.gz IDJHRIDNFWSITJ-UHFFFAOYSA-N 0 0 477.988 6.019 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001003444 553898800 /nfs/dbraw/zinc/89/88/00/553898800.db2.gz QINLFDCPKVGOAP-PIKZIKFNSA-N 0 0 467.525 5.824 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001003443 553898806 /nfs/dbraw/zinc/89/88/06/553898806.db2.gz QINLFDCPKVGOAP-KMRXNPHXSA-N 0 0 467.525 5.824 50 30 JKEARN COc1ccc(/N=C2\S/C(=C\c3ccc(C)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001008193 553899178 /nfs/dbraw/zinc/89/91/78/553899178.db2.gz HCNUEYYIVVGYRR-AHHHDHMGSA-N 0 0 457.555 5.925 50 30 JKEARN Cc1ccc(N(C[C@@H]2Cn3cccc3C2=NOC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 ZINC000001010542 553899734 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KKRRTGXXAWKFHZ-MIJKVYLZSA-N 0 0 452.510 5.530 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000001035413 553901393 /nfs/dbraw/zinc/90/13/93/553901393.db2.gz JLTSSNDTZHYPCE-UHFFFAOYSA-N 0 0 464.982 5.009 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 ZINC000001057504 553901748 /nfs/dbraw/zinc/90/17/48/553901748.db2.gz BAYOBGOREWWFFN-BDTNDASRSA-N 0 0 460.375 5.466 50 30 JKEARN O=[N+]([O-])c1ccc(S(=O)(=O)N=C(SCc2ccccc2)SCc2ccccc2)cc1 ZINC000001060532 553902432 /nfs/dbraw/zinc/90/24/32/553902432.db2.gz STOUCLKGQYOHSV-UHFFFAOYSA-N 0 0 458.586 5.506 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000001071771 553903984 /nfs/dbraw/zinc/90/39/84/553903984.db2.gz TURWHGHIEWYKLD-RKNYENMMSA-N 0 0 461.499 5.365 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000001071768 553904020 /nfs/dbraw/zinc/90/40/20/553904020.db2.gz TURWHGHIEWYKLD-RZFZLAGVSA-N 0 0 461.499 5.365 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000001067170 553904024 /nfs/dbraw/zinc/90/40/24/553904024.db2.gz RTJGRENTVWAYTB-OYHNWAKOSA-N 0 0 475.894 5.893 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(N(C)C)cc2)cc1OC ZINC000001066849 553904025 /nfs/dbraw/zinc/90/40/25/553904025.db2.gz KUJHWQFATXJSRV-WRONEBCDSA-N 0 0 469.585 5.749 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000001074486 553904226 /nfs/dbraw/zinc/90/42/26/553904226.db2.gz LQVCBGAVRGZZBT-MHECFPHRSA-N 0 0 484.518 5.306 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000001074478 553904294 /nfs/dbraw/zinc/90/42/94/553904294.db2.gz LQVCBGAVRGZZBT-HOYKHHGWSA-N 0 0 484.518 5.306 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000001074483 553904307 /nfs/dbraw/zinc/90/43/07/553904307.db2.gz LQVCBGAVRGZZBT-KOSHJBKYSA-N 0 0 484.518 5.306 50 30 JKEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000001075548 553904587 /nfs/dbraw/zinc/90/45/87/553904587.db2.gz PWLDDTVVEXGOAV-UHFFFAOYSA-N 0 0 475.595 5.977 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1OC ZINC000001077311 553904589 /nfs/dbraw/zinc/90/45/89/553904589.db2.gz UGVGOYZECDSZMY-XBBWARJSSA-N 0 0 484.552 5.802 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O ZINC000001077142 553904623 /nfs/dbraw/zinc/90/46/23/553904623.db2.gz PUFAQFAATXWXFI-JCQPUDPBSA-N 0 0 452.963 6.095 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1Br ZINC000001077452 553904881 /nfs/dbraw/zinc/90/48/81/553904881.db2.gz MCRPYSHVTPXKKF-XHCCPWGMSA-N 0 0 489.413 6.746 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)ccc1OC(C)=O ZINC000001077670 553904901 /nfs/dbraw/zinc/90/49/01/553904901.db2.gz DCCJNLBRFIXPMV-PBBNMVCDSA-N 0 0 468.553 5.908 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1OC(C)=O ZINC000001077667 553904935 /nfs/dbraw/zinc/90/49/35/553904935.db2.gz DCCJNLBRFIXPMV-LGGPFLRQSA-N 0 0 468.553 5.908 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)cc2)cc(OC)c1OC ZINC000001077681 553904945 /nfs/dbraw/zinc/90/49/45/553904945.db2.gz RSBXAOBDKJYDJT-WHLCRQNOSA-N 0 0 470.569 6.000 50 30 JKEARN COc1ccc(C(=O)N(Cc2ccccc2)[C@@H](C#N)c2ccc(OCc3ccccc3)cc2)cc1 ZINC000001077834 553904947 /nfs/dbraw/zinc/90/49/47/553904947.db2.gz GJURZKYLBDVPRO-LJAQVGFWSA-N 0 0 462.549 6.181 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC ZINC000001077524 553904975 /nfs/dbraw/zinc/90/49/75/553904975.db2.gz HHDCFKXDXPHTSW-CRYYWNKWSA-N 0 0 460.961 6.337 50 30 JKEARN COc1cc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000001080210 553905138 /nfs/dbraw/zinc/90/51/38/553905138.db2.gz YTYYKLPUYFPRMV-KCWXNJEJSA-N 0 0 490.559 6.127 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1Cl)C(=O)C[C@H]2c1ccsc1 ZINC000001079888 553905151 /nfs/dbraw/zinc/90/51/51/553905151.db2.gz TZMLDSODZWSZFP-AWEZNQCLSA-N 0 0 464.812 6.328 50 30 JKEARN CCOc1ccc(CC(=O)C2=C(Nc3ccc(OC)cc3)CC(C)(C)CC2=O)cc1OCC ZINC000001080646 553905168 /nfs/dbraw/zinc/90/51/68/553905168.db2.gz QOFCKUJLSBBXTA-UHFFFAOYSA-N 0 0 451.563 5.360 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccc(Br)cc1F ZINC000001079890 553905199 /nfs/dbraw/zinc/90/51/99/553905199.db2.gz JOZWVBLFVWLBBS-OAHLLOKOSA-N 0 0 459.271 5.024 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 ZINC000001080971 553905566 /nfs/dbraw/zinc/90/55/66/553905566.db2.gz DIFYGUHBLOEHEO-MHZLTWQESA-N 0 0 473.613 5.864 50 30 JKEARN Cn1cccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2ccccc2N1C(=S)Nc1ccccc1 ZINC000001093358 553906235 /nfs/dbraw/zinc/90/62/35/553906235.db2.gz CNNZJWFPVXIJMI-VWLOTQADSA-N 0 0 456.615 6.039 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000001095447 553906622 /nfs/dbraw/zinc/90/66/22/553906622.db2.gz PQIDLGKQARDJKO-UHFFFAOYSA-N 0 0 464.271 5.399 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Oc2ccccc2)cc1 ZINC000001100525 553907748 /nfs/dbraw/zinc/90/77/48/553907748.db2.gz LCSRUBGHJSLLPX-HSZRJFAPSA-N 0 0 457.507 5.912 50 30 JKEARN C=CCn1c(SCCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000001100426 553907833 /nfs/dbraw/zinc/90/78/33/553907833.db2.gz DFTFQYPQVJRFPT-UHFFFAOYSA-N 0 0 465.600 5.642 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000001103640 553908448 /nfs/dbraw/zinc/90/84/48/553908448.db2.gz GLZPKTMGPGPFCI-HSZRJFAPSA-N 0 0 462.933 5.221 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1c(Cl)cccc1Cl ZINC000001111621 553909156 /nfs/dbraw/zinc/90/91/56/553909156.db2.gz UPWYHEUCQFZXPF-UHFFFAOYSA-N 0 0 498.406 6.282 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccc(Br)cc1 ZINC000001120523 553911232 /nfs/dbraw/zinc/91/12/32/553911232.db2.gz KJIMFILKCOQHKL-UHFFFAOYSA-N 0 0 471.424 5.748 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000001122217 553912096 /nfs/dbraw/zinc/91/20/96/553912096.db2.gz ZEXQKTWHKKGFCX-OAQYLSRUSA-N 0 0 486.307 5.136 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000001123426 553912521 /nfs/dbraw/zinc/91/25/21/553912521.db2.gz NVSXZNDODOVONL-HHHXNRCGSA-N 0 0 490.581 5.145 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001123849 553912532 /nfs/dbraw/zinc/91/25/32/553912532.db2.gz SLQQTPUVLYJSQC-HMILPKGGSA-N 0 0 485.540 5.982 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1F ZINC000001124151 553912804 /nfs/dbraw/zinc/91/28/04/553912804.db2.gz NEFDPVKQARTRAE-DEOSSOPVSA-N 0 0 474.532 5.305 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000001127661 553913755 /nfs/dbraw/zinc/91/37/55/553913755.db2.gz 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KEHULZQFOPIPOO-MHZLTWQESA-N 0 0 491.971 6.117 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(Br)c1 ZINC000001140903 553915585 /nfs/dbraw/zinc/91/55/85/553915585.db2.gz ZJKKBWOAIPPDDE-RNODOKPDSA-N 0 0 476.367 5.184 50 30 JKEARN CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000001143051 553915933 /nfs/dbraw/zinc/91/59/33/553915933.db2.gz CAVDXMPPWTYTTQ-NRFANRHFSA-N 0 0 467.660 5.725 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000001148003 553916280 /nfs/dbraw/zinc/91/62/80/553916280.db2.gz VWBWYTIBPZSSAF-CCLHPLFOSA-N 0 0 498.604 5.845 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)C1=O ZINC000001148330 553916465 /nfs/dbraw/zinc/91/64/65/553916465.db2.gz PWLMCRKPIUSDJM-XDHOZWIPSA-N 0 0 472.360 5.015 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O ZINC000001155588 553918670 /nfs/dbraw/zinc/91/86/70/553918670.db2.gz IPSHTUJRJRRVPR-ZAMGYDSWSA-N 0 0 497.414 6.204 50 30 JKEARN O=C1CCCC2=C1C(c1cc(Br)ccc1OCc1ccccc1)C1=C(CCCC1=O)O2 ZINC000001156308 553918947 /nfs/dbraw/zinc/91/89/47/553918947.db2.gz ZXUPVYXCIORWQD-UHFFFAOYSA-N 0 0 479.370 6.156 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1 ZINC000001156205 553918993 /nfs/dbraw/zinc/91/89/93/553918993.db2.gz MXGHLBYJKISTFE-WGDIFIGCSA-N 0 0 463.599 5.604 50 30 JKEARN O=C1CCCC2=C1C(c1cc(Br)ccc1OCc1ccccc1F)C1=C(CCCC1=O)N2 ZINC000001158213 553919384 /nfs/dbraw/zinc/91/93/84/553919384.db2.gz JAIMWJUOSBOGQA-UHFFFAOYSA-N 0 0 496.376 5.868 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3ccccc3F)c(Cl)c1)C1=C(CCCC1=O)O2 ZINC000001158333 553919398 /nfs/dbraw/zinc/91/93/98/553919398.db2.gz IZNAACWHRFJPBH-UHFFFAOYSA-N 0 0 452.909 6.186 50 30 JKEARN O=C1CCCC2=C1C(c1cc(Br)ccc1OCc1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000001157466 553919414 /nfs/dbraw/zinc/91/94/14/553919414.db2.gz MYKYEAJCAHPHLU-UHFFFAOYSA-N 0 0 496.376 5.868 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(F)cc1 ZINC000001158174 553919452 /nfs/dbraw/zinc/91/94/52/553919452.db2.gz BWFGEQHMBHJXKX-UHFFFAOYSA-N 0 0 495.978 6.110 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3cccc4ccccc43)c(Cl)c1)C1=C(CCCC1=O)O2 ZINC000001157526 553919458 /nfs/dbraw/zinc/91/94/58/553919458.db2.gz KJTHIDCZBDVQLQ-UHFFFAOYSA-N 0 0 484.979 7.200 50 30 JKEARN CCOc1cc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)cc4)CC3=Nc3ccccc3N2C=O)ccc1O ZINC000001165520 553920400 /nfs/dbraw/zinc/92/04/00/553920400.db2.gz MQGXRUKDKNWIJF-ACSYHNTCSA-N 0 0 484.552 5.330 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@@H](c1cccn1-c1cccc([N+](=O)[O-])c1)Nc1ccc3ccccc3c12 ZINC000001167694 553921059 /nfs/dbraw/zinc/92/10/59/553921059.db2.gz YOFOPOMZJDOQTJ-NDEPHWFRSA-N 0 0 463.537 6.848 50 30 JKEARN COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1OC ZINC000001168453 553921905 /nfs/dbraw/zinc/92/19/05/553921905.db2.gz WGHVQTBSOJWSKZ-AKJBCIBTSA-N 0 0 460.961 6.337 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000001175778 553926044 /nfs/dbraw/zinc/92/60/44/553926044.db2.gz JAXANOILHBUPHT-PIKZIKFNSA-N 0 0 482.555 5.835 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001175637 553926063 /nfs/dbraw/zinc/92/60/63/553926063.db2.gz ZSYNGCUICMZORB-JOCHJYFZSA-N 0 0 483.381 5.831 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000001177805 553927103 /nfs/dbraw/zinc/92/71/03/553927103.db2.gz XSQIEHXWDNLRBT-HSZRJFAPSA-N 0 0 470.491 5.711 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000001177810 553927119 /nfs/dbraw/zinc/92/71/19/553927119.db2.gz IVUTYYYOFFFSBG-HSZRJFAPSA-N 0 0 469.507 5.378 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001178912 553927750 /nfs/dbraw/zinc/92/77/50/553927750.db2.gz BBLKVUBWIIRLDM-FQRUVTKNSA-N 0 0 453.517 5.221 50 30 JKEARN COc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000001180250 553928455 /nfs/dbraw/zinc/92/84/55/553928455.db2.gz YOSZIPMSOVHCMD-AREMUKBSSA-N 0 0 494.547 5.088 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001180453 553928535 /nfs/dbraw/zinc/92/85/35/553928535.db2.gz URCAXKOMYADOKI-QFIPXVFZSA-N 0 0 478.017 6.192 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC ZINC000001184408 553930306 /nfs/dbraw/zinc/93/03/06/553930306.db2.gz JXQRGCYAEWNCLJ-WXTAPIANSA-N 0 0 493.625 5.613 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000001186067 553930689 /nfs/dbraw/zinc/93/06/89/553930689.db2.gz MUKMFQBGGUXOAW-QFIPXVFZSA-N 0 0 494.341 5.249 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(F)cc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001201311 553931417 /nfs/dbraw/zinc/93/14/17/553931417.db2.gz QIGAYMWEDQMZLE-SANMLTNESA-N 0 0 485.515 6.191 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1 ZINC000001201331 553931484 /nfs/dbraw/zinc/93/14/84/553931484.db2.gz RNZHJYXIRTXJMA-WZONZLPQSA-N 0 0 466.375 5.374 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cccc(F)c2)cc1 ZINC000001201726 553931909 /nfs/dbraw/zinc/93/19/09/553931909.db2.gz AZQRADFHUDGCHG-RNWIMVQKSA-N 0 0 497.566 5.939 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(Cl)c2)cc1 ZINC000001202573 553932250 /nfs/dbraw/zinc/93/22/50/553932250.db2.gz VDDCMQWGQJLOEJ-DFBJGRDBSA-N 0 0 465.977 5.662 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001202436 553932307 /nfs/dbraw/zinc/93/23/07/553932307.db2.gz DXDVEZKIUPAIRZ-FNZWTVRRSA-N 0 0 472.541 5.442 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000001204009 553932772 /nfs/dbraw/zinc/93/27/72/553932772.db2.gz VGOHTPLBNNMKHL-BTYSJIOQSA-N 0 0 497.566 5.939 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1 ZINC000001204043 553932789 /nfs/dbraw/zinc/93/27/89/553932789.db2.gz IOWSXICVWIFAJC-QYBDOPJKSA-N 0 0 496.003 5.670 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1 ZINC000001213010 553933007 /nfs/dbraw/zinc/93/30/07/553933007.db2.gz LILXGZRURPDBBC-CLYVBNDRSA-N 0 0 475.585 5.584 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000001211032 553933039 /nfs/dbraw/zinc/93/30/39/553933039.db2.gz YWQBQXPRWPIWCT-NGOKVRLYSA-N 0 0 483.524 5.524 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001211199 553933085 /nfs/dbraw/zinc/93/30/85/553933085.db2.gz OQRNTKBEUVJTSU-ACSYHNTCSA-N 0 0 497.551 5.914 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(C)cc3c2=O)cc1 ZINC000001214482 553933372 /nfs/dbraw/zinc/93/33/72/553933372.db2.gz DAGIFLQVGWBHKM-ADXZGYQBSA-N 0 0 478.548 6.090 50 30 biogenic JKEARN CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc3c(c1)OCO3)C2 ZINC000001213588 553933384 /nfs/dbraw/zinc/93/33/84/553933384.db2.gz DPXWFDJGILDODV-WRHNGFHOSA-N 0 0 454.526 5.794 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000001213347 553933395 /nfs/dbraw/zinc/93/33/95/553933395.db2.gz LJLRXKHWUPBPDS-MHZLTWQESA-N 0 0 457.570 5.719 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C(F)(F)F)c2)cc1 ZINC000001215289 553933418 /nfs/dbraw/zinc/93/34/18/553933418.db2.gz ZPCJZMPUNXESFE-QYBDOPJKSA-N 0 0 464.487 6.694 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000001231435 553936378 /nfs/dbraw/zinc/93/63/78/553936378.db2.gz DWZLOWIXAZUOMU-UHFFFAOYSA-N 0 0 495.959 6.908 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000001250550 553937398 /nfs/dbraw/zinc/93/73/98/553937398.db2.gz SVLJDVLFGSUWDI-KPURRNSFSA-N 0 0 451.570 5.673 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000001250553 553937413 /nfs/dbraw/zinc/93/74/13/553937413.db2.gz SVLJDVLFGSUWDI-ZTOMLWHTSA-N 0 0 451.570 5.673 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 ZINC000001243470 553937418 /nfs/dbraw/zinc/93/74/18/553937418.db2.gz JCIFIPWLCNEAJY-GOSISDBHSA-N 0 0 475.035 5.370 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1cccnc1 ZINC000001250953 553937677 /nfs/dbraw/zinc/93/76/77/553937677.db2.gz UPQBSBFYOVKHQX-PZGXJGMVSA-N 0 0 465.597 6.300 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000001250952 553937724 /nfs/dbraw/zinc/93/77/24/553937724.db2.gz UPQBSBFYOVKHQX-MNNSJKJDSA-N 0 0 465.597 6.300 50 30 JKEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(OC(F)F)cc1 ZINC000001265014 553938559 /nfs/dbraw/zinc/93/85/59/553938559.db2.gz IECAJIDQBHSWRM-PMZJYKPSSA-N 0 0 467.497 5.453 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@@H]2c2cccnc2)C1 ZINC000001283386 553940051 /nfs/dbraw/zinc/94/00/51/553940051.db2.gz CPVKANGUXYKDOJ-HXUWFJFHSA-N 0 0 451.983 5.277 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3Cl)nn21 ZINC000001283394 553940066 /nfs/dbraw/zinc/94/00/66/553940066.db2.gz WQYIAKDLYJXUSP-QFIPXVFZSA-N 0 0 466.994 5.645 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)cc1 ZINC000001282854 553940109 /nfs/dbraw/zinc/94/01/09/553940109.db2.gz RFEFSPZBVXRPDV-OAQYLSRUSA-N 0 0 452.967 5.254 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@H]2c2cccc(O)c2)C1 ZINC000001282836 553940130 /nfs/dbraw/zinc/94/01/30/553940130.db2.gz MGZPTDQPHGODNS-NRFANRHFSA-N 0 0 466.994 5.588 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000001283856 553940186 /nfs/dbraw/zinc/94/01/86/553940186.db2.gz BZWCFEJBODSXGJ-OAQYLSRUSA-N 0 0 495.992 5.790 50 30 JKEARN CC(=O)Oc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 ZINC000001322927 553941845 /nfs/dbraw/zinc/94/18/45/553941845.db2.gz QDDJSEAYBYPIGH-NDEPHWFRSA-N 0 0 480.564 6.069 50 30 biogenic JKEARN Cc1ccc(S(=O)(=O)C2=C(N)OC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000001402114 553966367 /nfs/dbraw/zinc/96/63/67/553966367.db2.gz PKDAILXJQUONRU-FQEVSTJZSA-N 0 0 457.979 5.007 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 ZINC000001409175 553966421 /nfs/dbraw/zinc/96/64/21/553966421.db2.gz WSGRMZHZXFIYGB-DJUQAAIZSA-N 0 0 480.608 6.560 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000001409592 553966644 /nfs/dbraw/zinc/96/66/44/553966644.db2.gz ODFPWFZEARFNDP-MMTVBGGISA-N 0 0 456.973 6.569 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccs3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000001409623 553966695 /nfs/dbraw/zinc/96/66/95/553966695.db2.gz FMHIQCIVOOZAKF-MYUZEXMDSA-N 0 0 458.583 6.067 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000001411024 553966908 /nfs/dbraw/zinc/96/69/08/553966908.db2.gz KDIVRJORMAKKRU-HHHXNRCGSA-N 0 0 496.563 5.396 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(C)=O)[C@H]3c2cccs2)cc1 ZINC000001412685 553967173 /nfs/dbraw/zinc/96/71/73/553967173.db2.gz IVDNOKNMFQRSSG-PPHZAIPVSA-N 0 0 458.583 5.986 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C)cc2)cc1 ZINC000001413489 553967777 /nfs/dbraw/zinc/96/77/77/553967777.db2.gz PJWVZSPKWRBPFV-AREMUKBSSA-N 0 0 466.537 5.306 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000001413494 553967895 /nfs/dbraw/zinc/96/78/95/553967895.db2.gz RRVYMMXUYWYBTP-VWLOTQADSA-N 0 0 486.955 5.651 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000001413467 553967924 /nfs/dbraw/zinc/96/79/24/553967924.db2.gz OWLVAHSWEXUQCE-RUZDIDTESA-N 0 0 486.955 5.651 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000001413468 553967951 /nfs/dbraw/zinc/96/79/51/553967951.db2.gz QMLLDIPHGCUPQK-VWLOTQADSA-N 0 0 486.955 5.651 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(OC)c2)cc1 ZINC000001413492 553967981 /nfs/dbraw/zinc/96/79/81/553967981.db2.gz YUVOGZBZQXHSNH-SANMLTNESA-N 0 0 482.536 5.006 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414687 553968378 /nfs/dbraw/zinc/96/83/78/553968378.db2.gz JFOHAYZWZIJYMV-SANMLTNESA-N 0 0 466.537 5.306 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000001414742 553968557 /nfs/dbraw/zinc/96/85/57/553968557.db2.gz JRVFUFHPSREZGX-XMMPIXPASA-N 0 0 458.464 5.267 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC ZINC000001414707 553968607 /nfs/dbraw/zinc/96/86/07/553968607.db2.gz CWLGASDIMNNJLK-MHZLTWQESA-N 0 0 496.563 5.315 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414717 553968686 /nfs/dbraw/zinc/96/86/86/553968686.db2.gz JMTWKHXABFPZKX-MHZLTWQESA-N 0 0 480.564 5.696 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2F)cc1 ZINC000001414700 553968710 /nfs/dbraw/zinc/96/87/10/553968710.db2.gz OVCMDQKBEAJGMC-RUZDIDTESA-N 0 0 454.501 5.436 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414746 553968963 /nfs/dbraw/zinc/96/89/63/553968963.db2.gz KLSXHIFVUNXALR-AREMUKBSSA-N 0 0 468.528 5.690 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414768 553968998 /nfs/dbraw/zinc/96/89/98/553968998.db2.gz FBPGSNCPHAKBMJ-RUZDIDTESA-N 0 0 470.956 5.951 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414747 553969069 /nfs/dbraw/zinc/96/90/69/553969069.db2.gz MDGQZCWRNNJXNC-MHZLTWQESA-N 0 0 482.555 6.251 50 30 JKEARN CCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OCC ZINC000001422762 553969369 /nfs/dbraw/zinc/96/93/69/553969369.db2.gz FXDSLKYGFFTJQZ-LJAQVGFWSA-N 0 0 455.554 6.617 50 30 JKEARN CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)s1 ZINC000001422410 553969428 /nfs/dbraw/zinc/96/94/28/553969428.db2.gz IUJANJMAGSHUGO-ZDUSSCGKSA-N 0 0 468.431 5.873 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c(C)[nH]c4ccccc43)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001423448 553969834 /nfs/dbraw/zinc/96/98/34/553969834.db2.gz JDLDEVJUHIOLNN-AREMUKBSSA-N 0 0 484.527 5.445 50 30 JKEARN O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3nc(-c4cccc(Br)c4)oc3c1)OCO2 ZINC000001424962 553969926 /nfs/dbraw/zinc/96/99/26/553969926.db2.gz DDMTUUXBBSSVEO-AUEPDCJTSA-N 0 0 466.247 5.645 50 30 JKEARN COc1cc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc(OC)c1OC ZINC000001424712 553969939 /nfs/dbraw/zinc/96/99/39/553969939.db2.gz CTXLUEZNPQUBPC-AKJBCIBTSA-N 0 0 482.536 5.812 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001427804 553970182 /nfs/dbraw/zinc/97/01/82/553970182.db2.gz UATFRORLLABSRT-DWXRJYCRSA-N 0 0 484.577 5.477 50 30 JKEARN COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000001429655 553970209 /nfs/dbraw/zinc/97/02/09/553970209.db2.gz XYASTTIAYPOZBE-GOSISDBHSA-N 0 0 490.625 5.679 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000001429673 553970472 /nfs/dbraw/zinc/97/04/72/553970472.db2.gz HLGZBFQWTZSPFL-GOSISDBHSA-N 0 0 475.570 5.570 50 30 JKEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)nc21 ZINC000001430035 553970475 /nfs/dbraw/zinc/97/04/75/553970475.db2.gz GAMIYUNVCJGNOJ-UHFFFAOYSA-N 0 0 475.908 5.064 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1 ZINC000001429685 553970498 /nfs/dbraw/zinc/97/04/98/553970498.db2.gz XVKGPZJCLDFRPC-OAQYLSRUSA-N 0 0 474.626 6.205 50 30 JKEARN COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1OC ZINC000001429758 553970510 /nfs/dbraw/zinc/97/05/10/553970510.db2.gz SMFQRDQOYKGCQE-IBGZPJMESA-N 0 0 490.625 5.824 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1 ZINC000001429686 553970519 /nfs/dbraw/zinc/97/05/19/553970519.db2.gz XVKGPZJCLDFRPC-NRFANRHFSA-N 0 0 474.626 6.205 50 30 JKEARN CCOc1ccccc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CCC2 ZINC000001429764 553970545 /nfs/dbraw/zinc/97/05/45/553970545.db2.gz RFFNMTYICGIMPO-FQEVSTJZSA-N 0 0 474.626 6.205 50 30 JKEARN COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c(OC)c1 ZINC000001429754 553970549 /nfs/dbraw/zinc/97/05/49/553970549.db2.gz NAGDWUUBQBSHGK-FQEVSTJZSA-N 0 0 490.625 5.824 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccccc3C(F)(F)F)C3=C1CCCC3=O)CCCCC2 ZINC000001430141 553970855 /nfs/dbraw/zinc/97/08/55/553970855.db2.gz QCTZYMXHZBVSGB-KRWDZBQOSA-N 0 0 484.543 6.435 50 30 JKEARN COc1cc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC ZINC000001430771 553970868 /nfs/dbraw/zinc/97/08/68/553970868.db2.gz NMTKCGMAEJIZJZ-QGZVFWFLSA-N 0 0 492.597 5.052 50 30 JKEARN COc1cc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc(OC)c1OC ZINC000001430772 553970871 /nfs/dbraw/zinc/97/08/71/553970871.db2.gz NMTKCGMAEJIZJZ-KRWDZBQOSA-N 0 0 492.597 5.052 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3ccc(C(F)(F)F)cc3)C3=C1CCCC3=O)CCCC2 ZINC000001430898 553970879 /nfs/dbraw/zinc/97/08/79/553970879.db2.gz LEZCYOJXGZLADW-QGZVFWFLSA-N 0 0 470.516 6.045 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C1CCCC3=O)CCCCC2 ZINC000001430163 553970890 /nfs/dbraw/zinc/97/08/90/553970890.db2.gz KQDMNXRBFHLMLU-KRWDZBQOSA-N 0 0 460.555 5.145 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1ccccc1F ZINC000001430171 553970903 /nfs/dbraw/zinc/97/09/03/553970903.db2.gz ZJLWQNAESVIFFD-SFHVURJKSA-N 0 0 462.590 6.191 50 30 JKEARN COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000001430138 553970911 /nfs/dbraw/zinc/97/09/11/553970911.db2.gz LRLBSRRUYYAHRX-HXUWFJFHSA-N 0 0 474.626 6.061 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001432340 553971074 /nfs/dbraw/zinc/97/10/74/553971074.db2.gz HQBXSMWJOPVQHM-IBGZPJMESA-N 0 0 489.597 5.961 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001431257 553971110 /nfs/dbraw/zinc/97/11/10/553971110.db2.gz DRXJMGOZDSMJOZ-FQRUVTKNSA-N 0 0 490.024 6.507 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@@H]2c1ccc(F)cc1 ZINC000001431989 553971167 /nfs/dbraw/zinc/97/11/67/553971167.db2.gz CWBDVIIWVCGETH-LJQANCHMSA-N 0 0 462.590 6.191 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Cl)c1O ZINC000001434780 553971446 /nfs/dbraw/zinc/97/14/46/553971446.db2.gz ILODJTKBLCGTOI-MYUZEXMDSA-N 0 0 474.988 6.732 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(Cl)c1O ZINC000001434778 553971482 /nfs/dbraw/zinc/97/14/82/553971482.db2.gz ILODJTKBLCGTOI-CLYVBNDRSA-N 0 0 474.988 6.732 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000001440049 553972372 /nfs/dbraw/zinc/97/23/72/553972372.db2.gz PNNPWRDWIKFQGU-WRHNGFHOSA-N 0 0 486.568 5.701 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc(OC)c1OC ZINC000001439841 553972402 /nfs/dbraw/zinc/97/24/02/553972402.db2.gz PVLWYXVGLHBIRL-CHAGWJKLSA-N 0 0 490.987 6.345 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001439760 553972423 /nfs/dbraw/zinc/97/24/23/553972423.db2.gz BPTPOYZFHIFSDT-IDISGSTGSA-N 0 0 485.605 5.601 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O ZINC000001438882 553972461 /nfs/dbraw/zinc/97/24/61/553972461.db2.gz ROBCTMOINUPRSP-CLYVBNDRSA-N 0 0 499.563 5.115 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC ZINC000001440483 553972654 /nfs/dbraw/zinc/97/26/54/553972654.db2.gz SNRUBGGWYUCTPL-HZAQMHFWSA-N 0 0 492.575 6.328 50 30 JKEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000001440983 553972759 /nfs/dbraw/zinc/97/27/59/553972759.db2.gz AQTYYHFVRDYOQU-LQUAGZSJSA-N 0 0 483.590 5.446 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC ZINC000001440485 553972763 /nfs/dbraw/zinc/97/27/63/553972763.db2.gz SNRUBGGWYUCTPL-WWOZWPLTSA-N 0 0 492.575 6.328 50 30 JKEARN COc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000001440993 553972769 /nfs/dbraw/zinc/97/27/69/553972769.db2.gz RJXIMBNYVRMDJK-UOODYVSWSA-N 0 0 469.563 5.056 50 30 JKEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000001440979 553972772 /nfs/dbraw/zinc/97/27/72/553972772.db2.gz UMVSBYDVSPCHRZ-HZYJKNPPSA-N 0 0 469.563 5.056 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3)s1)C(=O)C[C@@H]2c1ccccc1 ZINC000001444539 553972947 /nfs/dbraw/zinc/97/29/47/553972947.db2.gz GFIPAUMRJJCUET-LJQANCHMSA-N 0 0 475.639 5.994 50 30 JKEARN COc1cccc(-c2nc3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)c1 ZINC000001444747 553972983 /nfs/dbraw/zinc/97/29/83/553972983.db2.gz LLNVOWVFIBEBDD-FSJBWODESA-N 0 0 452.264 5.925 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccccc2)s1 ZINC000001445958 553973349 /nfs/dbraw/zinc/97/33/49/553973349.db2.gz JKCMLLRCOZINCX-OAHLLOKOSA-N 0 0 453.614 5.420 50 30 JKEARN Cc1c(/N=C/c2ccc(OC(=O)/C=C/c3ccc(Cl)cc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000001446672 553973375 /nfs/dbraw/zinc/97/33/75/553973375.db2.gz KAMRSDBKBXUGFS-NPMXAOQSSA-N 0 0 471.944 5.507 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccccc3)sc2c1 ZINC000001450709 553973564 /nfs/dbraw/zinc/97/35/64/553973564.db2.gz ZGDRRRYCWMFJNI-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000001453839 553974106 /nfs/dbraw/zinc/97/41/06/553974106.db2.gz UOYYLPOGQYNCST-ATIYNZHBSA-N 0 0 459.542 5.169 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)c1 ZINC000001451986 553974111 /nfs/dbraw/zinc/97/41/11/553974111.db2.gz NMZDJLYHNSSLMU-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000001456283 553974489 /nfs/dbraw/zinc/97/44/89/553974489.db2.gz ZYGXZSCGUCWKMF-NSYGIPOTSA-N 0 0 481.614 5.326 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000001454470 553974524 /nfs/dbraw/zinc/97/45/24/553974524.db2.gz QBFZUYJSSDIWRG-HHHXNRCGSA-N 0 0 492.531 5.661 50 30 JKEARN CN(C)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000001458868 553974727 /nfs/dbraw/zinc/97/47/27/553974727.db2.gz AJFOEJLJOMTKOJ-CHJDUVSTSA-N 0 0 495.598 6.202 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000001456577 553974734 /nfs/dbraw/zinc/97/47/34/553974734.db2.gz LYYKDMOZZHNVBS-GKVSMKOHSA-N 0 0 479.598 5.310 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000001456961 553974742 /nfs/dbraw/zinc/97/47/42/553974742.db2.gz IHEAMWFNSHEPHK-CCLHPLFOSA-N 0 0 482.536 5.377 50 30 JKEARN COc1cccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 ZINC000001457422 553974747 /nfs/dbraw/zinc/97/47/47/553974747.db2.gz JFWNEBGRFMEARB-SIBVEZHUSA-N 0 0 492.497 6.158 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 ZINC000001457421 553974750 /nfs/dbraw/zinc/97/47/50/553974750.db2.gz JFWNEBGRFMEARB-NIYFSFCBSA-N 0 0 492.497 6.158 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000001457588 553974758 /nfs/dbraw/zinc/97/47/58/553974758.db2.gz GWHOYQQGZOQEKU-XBBWARJSSA-N 0 0 499.611 5.758 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000001456575 553974765 /nfs/dbraw/zinc/97/47/65/553974765.db2.gz LYYKDMOZZHNVBS-NSYGIPOTSA-N 0 0 479.598 5.310 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C2CC2)cc1 ZINC000001457569 553974769 /nfs/dbraw/zinc/97/47/69/553974769.db2.gz SEWLZWCMMICNJR-JHOBJCJYSA-N 0 0 478.592 6.314 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)CC(C)C)c1 ZINC000001459004 553975014 /nfs/dbraw/zinc/97/50/14/553975014.db2.gz GHHAOZBZPUPKGM-NRUKRWIHSA-N 0 0 494.635 6.950 50 30 JKEARN COc1cccc([C@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)CC(C)C)c1 ZINC000001459006 553975068 /nfs/dbraw/zinc/97/50/68/553975068.db2.gz GHHAOZBZPUPKGM-BNHRFMORSA-N 0 0 494.635 6.950 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000001458954 553975079 /nfs/dbraw/zinc/97/50/79/553975079.db2.gz MWVKYYDEVPGDTF-GDJIYFAZSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc21 ZINC000001461739 553975732 /nfs/dbraw/zinc/97/57/32/553975732.db2.gz WBMUZSGLKARUMI-UHFFFAOYSA-N 0 0 480.560 6.555 50 30 JKEARN C=C1[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000001462541 553975946 /nfs/dbraw/zinc/97/59/46/553975946.db2.gz TYIQDDGIHOUDFZ-NSOVKSMOSA-N 0 0 476.532 6.651 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)s1 ZINC000001464660 553976319 /nfs/dbraw/zinc/97/63/19/553976319.db2.gz GOENJCNWMRKVPL-HSZRJFAPSA-N 0 0 483.549 5.730 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1 ZINC000001467876 553976605 /nfs/dbraw/zinc/97/66/05/553976605.db2.gz TYVWSHUAUOYNKL-DXPJPUQTSA-N 0 0 476.960 6.042 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000001467559 553976612 /nfs/dbraw/zinc/97/66/12/553976612.db2.gz MBEQJJGIJVUJMU-VWLOTQADSA-N 0 0 456.542 5.695 50 30 JKEARN CCOc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C1CC1 ZINC000001481058 553976940 /nfs/dbraw/zinc/97/69/40/553976940.db2.gz YZDRUFGBFNSKOU-HHHXNRCGSA-N 0 0 474.601 6.239 50 30 JKEARN O=C(Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1)c1ccc(Cl)cc1Cl ZINC000001508538 553977643 /nfs/dbraw/zinc/97/76/43/553977643.db2.gz SRPUIZPBKUSXFA-JVWAILMASA-N 0 0 455.341 5.800 50 30 JKEARN CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000001637402 553981141 /nfs/dbraw/zinc/98/11/41/553981141.db2.gz WDNBQWUICPGYTC-UHFFFAOYSA-N 0 0 470.638 6.483 50 30 JKEARN CCOc1ccc(/N=C2\S/C(=C3\c4ccccc4NC3=O)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000001750636 553985781 /nfs/dbraw/zinc/98/57/81/553985781.db2.gz BOIWRYIPLXMXLI-GSZZBIGJSA-N 0 0 485.565 5.615 50 30 JKEARN COc1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1 ZINC000001769340 553986531 /nfs/dbraw/zinc/98/65/31/553986531.db2.gz UFUBSKBPCWNINZ-UKTHLTGXSA-N 0 0 479.001 6.391 50 30 JKEARN C=C(C)Cn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000001775130 553987490 /nfs/dbraw/zinc/98/74/90/553987490.db2.gz XTSGODBCRRQIAH-UHFFFAOYSA-N 0 0 477.073 7.190 50 30 JKEARN CCCCOc1ccc(/C=N/n2c(CCC)nnc2SCc2ccc(Br)cc2)cc1 ZINC000001779090 553988154 /nfs/dbraw/zinc/98/81/54/553988154.db2.gz CTVOGRRJZHQNLB-PCLIKHOPSA-N 0 0 487.467 6.347 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)C[C@@H](C(C)C)OC3 ZINC000001786532 553989901 /nfs/dbraw/zinc/98/99/01/553989901.db2.gz IQZSPPWZUQKXDQ-NRFANRHFSA-N 0 0 470.704 6.915 50 30 JKEARN CC(=O)/C(=N\Nc1cccc(C)c1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 ZINC000001786171 553989908 /nfs/dbraw/zinc/98/99/08/553989908.db2.gz UXAZNYJFYAVYNV-BYNJWEBRSA-N 0 0 496.423 6.656 50 30 JKEARN COc1ccc2nc(NC(N)=NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1 ZINC000001795449 553991101 /nfs/dbraw/zinc/99/11/01/553991101.db2.gz WJQXDJOQRUXEJH-UHFFFAOYSA-N 0 0 456.531 5.096 50 30 aggregator JKEARN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2scc(-c3ccccc3)c2c1=O ZINC000001802700 553991545 /nfs/dbraw/zinc/99/15/45/553991545.db2.gz ZGQRVOITZGQYKK-UHFFFAOYSA-N 0 0 493.654 5.351 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 ZINC000001803280 553991630 /nfs/dbraw/zinc/99/16/30/553991630.db2.gz ZCGIEAXZVFOUFR-OAQYLSRUSA-N 0 0 486.703 6.616 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)cc1)sc1c2CCc2ccccc2-1 ZINC000001814325 553992585 /nfs/dbraw/zinc/99/25/85/553992585.db2.gz KCTWXSJBEPXHON-UHFFFAOYSA-N 0 0 479.026 6.038 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCc1ccccc1-3 ZINC000001814276 553992701 /nfs/dbraw/zinc/99/27/01/553992701.db2.gz BTWDIXJHMDRDJR-UHFFFAOYSA-N 0 0 474.695 7.334 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000001814043 553992713 /nfs/dbraw/zinc/99/27/13/553992713.db2.gz SUFKUROMNGTZPW-UHFFFAOYSA-N 0 0 485.653 5.894 50 30 JKEARN O=[N+]([O-])c1cccc(/C=N/c2ccc(Cc3ccc(/N=C/c4cccc([N+](=O)[O-])c4)cc3)cc2)c1 ZINC000001821682 553992914 /nfs/dbraw/zinc/99/29/14/553992914.db2.gz HUZMGSGILFPQAL-UOSOPFLXSA-N 0 0 464.481 6.595 50 30 JKEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1sc2cc(OC)ccc2c1Cl ZINC000001836104 553993572 /nfs/dbraw/zinc/99/35/72/553993572.db2.gz MUFLTAHCJFQQLC-UHFFFAOYSA-N 0 0 455.992 5.983 50 30 JKEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 ZINC000001837293 553993576 /nfs/dbraw/zinc/99/35/76/553993576.db2.gz RPOYVPBNPSUACF-AREMUKBSSA-N 0 0 453.567 5.879 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000001835160 553993604 /nfs/dbraw/zinc/99/36/04/553993604.db2.gz XBPQLADZRZOSQG-UHFFFAOYSA-N 0 0 499.680 6.284 50 30 JKEARN Cc1ccc(C)c(OCCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)c1 ZINC000001847573 553995411 /nfs/dbraw/zinc/99/54/11/553995411.db2.gz XPMQAENILPIBQV-OGLMXYFKSA-N 0 0 454.599 6.783 50 30 JKEARN Clc1ccc(Cn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)c(Cl)c1 ZINC000001848786 553995785 /nfs/dbraw/zinc/99/57/85/553995785.db2.gz NMUZQHUHYFRJJT-RPPGKUMJSA-N 0 0 451.382 7.052 50 30 JKEARN Clc1ccc(Cn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc1Cl ZINC000001853314 553996393 /nfs/dbraw/zinc/99/63/93/553996393.db2.gz XASNDSOEQWYZFH-RPPGKUMJSA-N 0 0 451.382 7.052 50 30 JKEARN C=CCSc1nc2c(c(=O)n1-c1cccc(Br)c1)C1(CCCCC1)Cc1ccccc1-2 ZINC000001855814 553996660 /nfs/dbraw/zinc/99/66/60/553996660.db2.gz UZMSZFASLDIWTI-UHFFFAOYSA-N 0 0 493.470 6.698 50 30 biogenic JKEARN COc1cccc(OCCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)c1 ZINC000001861610 553998018 /nfs/dbraw/zinc/99/80/18/553998018.db2.gz OEQDBKHQMBPAFH-WPWMEQJKSA-N 0 0 456.571 6.175 50 30 JKEARN Cc1c(C=NN=c2[nH]c3ccccc3s2)c2cc(C)ccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000001864474 553998627 /nfs/dbraw/zinc/99/86/27/553998627.db2.gz KNDGGHQUUAHHRC-XODNFHPESA-N 0 0 479.436 7.669 50 30 JKEARN O=C(Oc1cc(Cl)ccc1Cl)c1ccc(/C=N/c2cccc(-c3nc4ccccc4o3)c2)cc1 ZINC000001883685 554000375 /nfs/dbraw/zinc/00/03/75/554000375.db2.gz LKRKOLJZFJFFKT-OKCVXOCRSA-N 0 0 487.342 7.771 50 30 JKEARN Clc1ccc(-c2nc3cc(/N=C/C=C/c4ccc(Br)cc4)ccc3o2)c(Cl)c1 ZINC000001882838 554000422 /nfs/dbraw/zinc/00/04/22/554000422.db2.gz VHZXKQXLRZOQSS-ZOMGDLOTSA-N 0 0 472.169 7.980 50 30 JKEARN O=[N+]([O-])c1ccc(/C=C/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 ZINC000001884828 554000689 /nfs/dbraw/zinc/00/06/89/554000689.db2.gz RDGQRTGUAQZPSK-JRXOJCEHSA-N 0 0 495.276 6.423 50 30 JKEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000001896191 554001732 /nfs/dbraw/zinc/00/17/32/554001732.db2.gz ZAMUGZCUCPOFDX-UHFFFAOYSA-N 0 0 468.003 5.695 50 30 JKEARN CCOc1ccc(/C=N/c2ccc(Sc3ccc(/N=C/c4ccc(OCC)cc4)cc3)cc2)cc1 ZINC000001920894 554004824 /nfs/dbraw/zinc/00/48/24/554004824.db2.gz HFDOXCAQLHIDBM-RWRHWQIFSA-N 0 0 480.633 8.136 50 30 JKEARN CCOc1ccc(/C=N/c2ccc(Oc3ccc(/N=C/c4ccc(OCC)cc4)cc3)cc2)cc1 ZINC000001920919 554004868 /nfs/dbraw/zinc/00/48/68/554004868.db2.gz OWJSGXBCHPQLAY-RWRHWQIFSA-N 0 0 464.565 7.778 50 30 JKEARN O=c1c2c3c(sc2ncn1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)CCCC3 ZINC000001957472 554007929 /nfs/dbraw/zinc/00/79/29/554007929.db2.gz MPRKYNAPSBJODW-RWPZCVJISA-N 0 0 451.555 5.072 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(C)=O)C(Sc1ccccc1)=C(/C=N/C(C)(C)C)CC2 ZINC000001958539 554008006 /nfs/dbraw/zinc/00/80/06/554008006.db2.gz KBLVOXBCTSVJFZ-AFUMVMLFSA-N 0 0 456.633 6.202 50 30 JKEARN CCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCC)cn3)cc2)c(C#N)c1C#N ZINC000002030523 554009438 /nfs/dbraw/zinc/00/94/38/554009438.db2.gz JBXRYXUWZDNZHN-UHFFFAOYSA-N 0 0 467.569 6.623 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 ZINC000002049971 554010177 /nfs/dbraw/zinc/01/01/77/554010177.db2.gz WJINNTWHYMNYLZ-UHFFFAOYSA-N 0 0 468.332 5.825 50 30 JKEARN CCOc1ccc(C2=C(/C=N/c3ccccc3OC)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000002054283 554012794 /nfs/dbraw/zinc/01/27/94/554012794.db2.gz CFOPAGBUGQATDM-IMASQNRCSA-N 0 0 461.561 7.432 50 30 JKEARN Cc1ccccc1[C@@H]1c2ccccc2OC(c2cccs2)=C1/C=N/CCc1c[nH]c2ccccc12 ZINC000002054387 554012810 /nfs/dbraw/zinc/01/28/10/554012810.db2.gz HBCGQNRULNLIGK-VMCVTNGESA-N 0 0 474.629 7.787 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000002055180 554013145 /nfs/dbraw/zinc/01/31/45/554013145.db2.gz QTYQRJXOVUDKDV-MUUNZHRXSA-N 0 0 489.612 5.976 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000002055504 554013581 /nfs/dbraw/zinc/01/35/81/554013581.db2.gz DSIVFFWGRJVLEK-HXUWFJFHSA-N 0 0 462.384 5.015 50 30 biogenic,in-vitro JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cc(C)ccc3C)N(c3ccccc3)C1=O)S2 ZINC000002055913 554013887 /nfs/dbraw/zinc/01/38/87/554013887.db2.gz PZWAQKFCOYRGDG-SCMILFJUSA-N 0 0 473.623 6.491 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O ZINC000002055825 554013959 /nfs/dbraw/zinc/01/39/59/554013959.db2.gz VDPMKBZVLIOEBZ-UHFFFAOYSA-N 0 0 476.400 7.092 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000002057220 554015009 /nfs/dbraw/zinc/01/50/09/554015009.db2.gz LCNFSOHOFTZMHX-WJOKGBTCSA-N 0 0 461.561 7.101 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n1)CCCC2 ZINC000002057925 554015019 /nfs/dbraw/zinc/01/50/19/554015019.db2.gz SNJNOHSYHJTYJH-UHFFFAOYSA-N 0 0 475.577 6.128 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002059506 554016017 /nfs/dbraw/zinc/01/60/17/554016017.db2.gz BNSRQJJDJVKWHB-UUOWRZLLSA-N 0 0 470.396 6.307 50 30 JKEARN CCCN(CCC)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 ZINC000002059231 554016084 /nfs/dbraw/zinc/01/60/84/554016084.db2.gz FMJXMNMBDMIYGE-SSEXGKCCSA-N 0 0 452.642 7.776 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002063228 554018674 /nfs/dbraw/zinc/01/86/74/554018674.db2.gz LJPCENZEOYADGG-MUAVYFROSA-N 0 0 497.566 5.810 50 30 JKEARN CCCCCCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1 ZINC000002063157 554018677 /nfs/dbraw/zinc/01/86/77/554018677.db2.gz KUVLSJXXACNDIL-UHFFFAOYSA-N 0 0 462.977 7.750 50 30 JKEARN COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(C)c(Br)c4)nc3c2)c1O ZINC000002067244 554020428 /nfs/dbraw/zinc/02/04/28/554020428.db2.gz ARNKAIMCSMKGMR-OPEKNORGSA-N 0 0 471.738 6.684 50 30 JKEARN N#Cc1c(N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000002067286 554020721 /nfs/dbraw/zinc/02/07/21/554020721.db2.gz UJNVPBBSIMTZLI-KRWDZBQOSA-N 0 0 463.217 5.690 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000002067810 554020760 /nfs/dbraw/zinc/02/07/60/554020760.db2.gz GXVKQCWMPXLBKJ-NDEPHWFRSA-N 0 0 488.414 8.716 50 30 JKEARN CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000002068351 554021059 /nfs/dbraw/zinc/02/10/59/554021059.db2.gz KSHAEVDEZPRHCI-AGTZKDDFSA-N 0 0 493.603 6.349 50 30 JKEARN Cc1nn(-c2ccccc2)c(Sc2ccc(C)cc2)c1/C=N/c1ccc(Br)cc1 ZINC000002072611 554023037 /nfs/dbraw/zinc/02/30/37/554023037.db2.gz BDAJAAPHIDWLPL-WGOQTCKBSA-N 0 0 462.416 7.153 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C2\C(=O)Nc3ccc(F)cc32)C(=O)N1c1c(C)cccc1C ZINC000002073654 554023039 /nfs/dbraw/zinc/02/30/39/554023039.db2.gz VAOWXDZBUIJABM-MPEULTDOSA-N 0 0 471.557 6.190 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1c(C)cccc1C ZINC000002073814 554023041 /nfs/dbraw/zinc/02/30/41/554023041.db2.gz NFGUWYRHRFXKQU-QKXVWUCNSA-N 0 0 457.555 6.637 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1c(C)cccc1C ZINC000002073615 554023046 /nfs/dbraw/zinc/02/30/46/554023046.db2.gz WKUGQXVRLCPAQR-BLWDFXSTSA-N 0 0 491.012 7.111 50 30 JKEARN Cc1ccc(N2C(=S)N=C(N[C@H](/C=C/c3ccc(Cl)cc3Cl)C(C)(C)C)C2(C)C)cc1 ZINC000002072484 554023048 /nfs/dbraw/zinc/02/30/48/554023048.db2.gz PUBRITXXLGUEFC-PAGBRTJLSA-N 0 0 474.501 7.302 50 30 JKEARN CCOc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)cc1OC ZINC000002073602 554023107 /nfs/dbraw/zinc/02/31/07/554023107.db2.gz DWIBSQHPLJFQNH-ZPBMXBNWSA-N 0 0 486.637 7.136 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 ZINC000002073988 554023285 /nfs/dbraw/zinc/02/32/85/554023285.db2.gz IRMDXRHQXVGXAW-HRFSGMKKSA-N 0 0 493.575 5.548 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002073989 554023295 /nfs/dbraw/zinc/02/32/95/554023295.db2.gz IRMDXRHQXVGXAW-NFQMXDRXSA-N 0 0 493.575 5.548 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc3c(c(C(F)(F)F)n1)CCc1ccccc1-3)CCC2 ZINC000002074523 554024013 /nfs/dbraw/zinc/02/40/13/554024013.db2.gz ATDCSEFITGAOQW-UHFFFAOYSA-N 0 0 486.544 5.414 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)sc2C1 ZINC000002074535 554024297 /nfs/dbraw/zinc/02/42/97/554024297.db2.gz KBEGDWOCBPHSNK-ZDUSSCGKSA-N 0 0 488.560 5.951 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000002076123 554024591 /nfs/dbraw/zinc/02/45/91/554024591.db2.gz WVVAPNUXIQRNNE-AWQFTUOYSA-N 0 0 486.380 6.021 50 30 JKEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)CCCC3 ZINC000002075851 554024599 /nfs/dbraw/zinc/02/45/99/554024599.db2.gz UBRDYGLGHCCJIW-YSURURNPSA-N 0 0 454.895 5.041 50 30 JKEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000002077378 554024820 /nfs/dbraw/zinc/02/48/20/554024820.db2.gz QJYVLNAAONPMAC-VULFUBBASA-N 0 0 493.412 5.592 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccc(Cl)cc1 ZINC000002076663 554024871 /nfs/dbraw/zinc/02/48/71/554024871.db2.gz KRKIJFHAIIUUAY-UHFFFAOYSA-N 0 0 491.027 7.319 50 30 JKEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccc(Cl)cc1Cl ZINC000002078394 554025069 /nfs/dbraw/zinc/02/50/69/554025069.db2.gz ORKAOZAKFLGTNA-DHRITJCHSA-N 0 0 479.385 5.202 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C1=O ZINC000002080468 554026688 /nfs/dbraw/zinc/02/66/88/554026688.db2.gz DZACZPQJARILJO-BUVRLJJBSA-N 0 0 476.985 5.996 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3ccccc3Br)C(=O)N2c2ccc(C)cc2)cc1 ZINC000002081228 554026975 /nfs/dbraw/zinc/02/69/75/554026975.db2.gz ZOAAJEXYFQEYRY-SHSCQTOKSA-N 0 0 463.400 6.875 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)cc1)-c1ccccc1CC21CCCCC1 ZINC000002081384 554026997 /nfs/dbraw/zinc/02/69/97/554026997.db2.gz HOCYISZQKOGTDX-UHFFFAOYSA-N 0 0 491.056 6.483 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1CC ZINC000002081586 554027262 /nfs/dbraw/zinc/02/72/62/554027262.db2.gz GAZDVAGOVITWLM-DSTPSKMHSA-N 0 0 455.627 6.686 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)o1 ZINC000002081428 554027275 /nfs/dbraw/zinc/02/72/75/554027275.db2.gz JTWHHVOEMATBJG-QGZVFWFLSA-N 0 0 469.610 7.140 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002081719 554027420 /nfs/dbraw/zinc/02/74/20/554027420.db2.gz NAJFREIQNIKHNT-TXLBOVLDSA-N 0 0 464.993 7.413 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000002082833 554028516 /nfs/dbraw/zinc/02/85/16/554028516.db2.gz OYTJFAQKLXTVIE-JOCHJYFZSA-N 0 0 492.410 5.168 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 ZINC000002082459 554028550 /nfs/dbraw/zinc/02/85/50/554028550.db2.gz MNWBOCUASXAYNJ-QHCPKHFHSA-N 0 0 472.368 5.584 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002083618 554029057 /nfs/dbraw/zinc/02/90/57/554029057.db2.gz MNCPLWCTAJFJJF-DEOSSOPVSA-N 0 0 494.429 5.839 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc43)sc2C1 ZINC000002083600 554029094 /nfs/dbraw/zinc/02/90/94/554029094.db2.gz SZNIFGKVCMBLDQ-GOSISDBHSA-N 0 0 499.705 7.998 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\c2cc(Cl)c(O)c(OC)c2)C(=O)N1c1ccccc1CC ZINC000002084069 554029887 /nfs/dbraw/zinc/02/98/87/554029887.db2.gz UVKZDRXJKSDYRQ-HVSIYQNKSA-N 0 0 493.028 6.988 50 30 JKEARN Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)c2ccccc2n1 ZINC000002084477 554030473 /nfs/dbraw/zinc/03/04/73/554030473.db2.gz JWTNORZVYPHPAS-UHFFFAOYSA-N 0 0 451.595 7.055 50 30 JKEARN COc1cc(Cl)cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1O ZINC000002084664 554030556 /nfs/dbraw/zinc/03/05/56/554030556.db2.gz BLDQNTMNZJKZSC-WGMZJXQFSA-N 0 0 493.028 7.096 50 30 JKEARN C=CCOc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccc(OCCCC)cc1 ZINC000002086008 554031694 /nfs/dbraw/zinc/03/16/94/554031694.db2.gz QOJJUTQLMRMNRT-AREMUKBSSA-N 0 0 471.557 5.342 50 30 JKEARN Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1sc2c(c1C#N)CCCCCC2 ZINC000002086427 554032017 /nfs/dbraw/zinc/03/20/17/554032017.db2.gz SRQVWWHENGWMTQ-UHFFFAOYSA-N 0 0 451.595 7.055 50 30 JKEARN C=CCN1c2ccccc2/C(=C2/S/C(=N\c3cc(C)cc(C)c3)N(c3cc(C)cc(C)c3)C2=O)C1=O ZINC000002087124 554032591 /nfs/dbraw/zinc/03/25/91/554032591.db2.gz DDEAPWUXXQVYFL-GUIRJEEQSA-N 0 0 493.632 6.632 50 30 JKEARN Cc1cc(C)cc(/N=C2\S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2cc(C)cc(C)c2)c1 ZINC000002087075 554032592 /nfs/dbraw/zinc/03/25/92/554032592.db2.gz BAQQFHAWTUHOGS-BKJYUTSDSA-N 0 0 496.607 8.128 50 30 JKEARN N#Cc1c(SCC(=O)C(F)(F)F)nc(-c2cccs2)cc1-c1ccc(Br)cc1 ZINC000002087531 554032846 /nfs/dbraw/zinc/03/28/46/554032846.db2.gz AAJBBUVNPRGMAE-UHFFFAOYSA-N 0 0 483.334 6.335 50 30 JKEARN CCc1cccc(C)c1-n1c(C)cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c1C ZINC000002089161 554034100 /nfs/dbraw/zinc/03/41/00/554034100.db2.gz PKBIFDBFESDSCS-OEAKJJBVSA-N 0 0 464.034 6.818 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000002092485 554035930 /nfs/dbraw/zinc/03/59/30/554035930.db2.gz JAYRQVZNTQFWBD-KHHYFDFNSA-N 0 0 493.426 6.883 50 30 JKEARN CCOc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(OCC)c1OCC ZINC000002093241 554037004 /nfs/dbraw/zinc/03/70/04/554037004.db2.gz WTDFBPQKJNJIOQ-QGZVFWFLSA-N 0 0 470.635 6.219 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3cccc(F)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl ZINC000002094299 554038204 /nfs/dbraw/zinc/03/82/04/554038204.db2.gz UEZQPYYTQLAVNE-FOSDCVLMSA-N 0 0 471.384 7.558 50 30 JKEARN CCC(=O)Oc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)cc1 ZINC000002094312 554038228 /nfs/dbraw/zinc/03/82/28/554038228.db2.gz UOLYRJBQJKYQCO-QNQJOHRQSA-N 0 0 484.621 7.044 50 30 JKEARN C=CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccc(C)cc4)nc3O2)cc1 ZINC000002094750 554038973 /nfs/dbraw/zinc/03/89/73/554038973.db2.gz JDEKCFQNOWQEOD-VWLOTQADSA-N 0 0 468.582 6.207 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002095649 554040278 /nfs/dbraw/zinc/04/02/78/554040278.db2.gz QQRSPEJGVYOZBP-HZPABMAHSA-N 0 0 488.609 6.343 50 30 JKEARN CCC[C@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C(N)=O)C1 ZINC000002100370 554042360 /nfs/dbraw/zinc/04/23/60/554042360.db2.gz QLISSSINYNQHQL-ZETCQYMHSA-N 0 0 484.384 5.159 50 30 JKEARN COc1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)cc(OC)c1OC ZINC000002100291 554042369 /nfs/dbraw/zinc/04/23/69/554042369.db2.gz PAZTYIRLWKTKFM-FBHDLOMBSA-N 0 0 452.890 5.561 50 30 biogenic JKEARN CCCCCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002100443 554042405 /nfs/dbraw/zinc/04/24/05/554042405.db2.gz WTAMVYVXLRLBFO-JYFHCDHNSA-N 0 0 464.009 5.477 50 30 biogenic JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccccc3I)sc2C1 ZINC000002103478 554044172 /nfs/dbraw/zinc/04/41/72/554044172.db2.gz LLWQWEXVSIQMEM-ZDUSSCGKSA-N 0 0 478.399 6.018 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1O ZINC000002103928 554044631 /nfs/dbraw/zinc/04/46/31/554044631.db2.gz LWHKWPLBZPXOSW-XRKKSIEBSA-N 0 0 452.482 5.878 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3nc(SCCCCCC)nnc3-c3ccccc3N2C(C)=O)cc1 ZINC000002104340 554044837 /nfs/dbraw/zinc/04/48/37/554044837.db2.gz POHSKEDHMWPYSB-SANMLTNESA-N 0 0 490.629 6.220 50 30 JKEARN COc1cc([C@H]2Nc3c4ccccc4ccc3C3=C2CCCC3=O)cc(Br)c1OC(C)C ZINC000002104777 554045308 /nfs/dbraw/zinc/04/53/08/554045308.db2.gz SSXRRAYLJOFWHG-RUZDIDTESA-N 0 0 492.413 7.072 50 30 JKEARN CCCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)cc1 ZINC000002105875 554046355 /nfs/dbraw/zinc/04/63/55/554046355.db2.gz JTCHSFCZILQGJX-SFHVURJKSA-N 0 0 465.622 7.165 50 30 JKEARN C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000002106975 554046996 /nfs/dbraw/zinc/04/69/96/554046996.db2.gz QMNAZQULMDZLJJ-GFCCVEGCSA-N 0 0 484.672 5.050 50 30 JKEARN CC[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(OC(C)C)cc4)nc4ccccc43)sc2C1 ZINC000002108185 554048304 /nfs/dbraw/zinc/04/83/04/554048304.db2.gz RIYAIPVZCINAMF-IBGZPJMESA-N 0 0 495.648 7.389 50 30 JKEARN CCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC ZINC000002110777 554049598 /nfs/dbraw/zinc/04/95/98/554049598.db2.gz ODYLVZFQEUIVDY-MMEGZAERSA-N 0 0 462.634 6.072 50 30 biogenic JKEARN N#Cc1c2c(sc1NC(=S)NC(=O)c1cc(-c3ccccc3)nc3ccccc31)CCCC2 ZINC000002111039 554049922 /nfs/dbraw/zinc/04/99/22/554049922.db2.gz MHIVRTSBKGDMFA-UHFFFAOYSA-N 0 0 468.607 5.841 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)Nc1ccc(Br)cc1-2 ZINC000002113676 554051857 /nfs/dbraw/zinc/05/18/57/554051857.db2.gz XITIGDSULOBCRT-IBGZPJMESA-N 0 0 487.379 5.100 50 30 JKEARN N#Cc1c(N)c(C(=O)c2ccc(Br)cc2)sc1Nc1cccc(C(F)(F)F)c1 ZINC000002118101 554054286 /nfs/dbraw/zinc/05/42/86/554054286.db2.gz ODDWMJKQNPSIHT-UHFFFAOYSA-N 0 0 466.282 5.958 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000002122082 554056529 /nfs/dbraw/zinc/05/65/29/554056529.db2.gz BEWCQZBLLNOCRD-UHFFFAOYSA-N 0 0 459.328 7.188 50 30 JKEARN O=[N+]([O-])c1ccc(/C=N/c2ccccc2-c2ccccc2/N=C/c2ccc([N+](=O)[O-])s2)s1 ZINC000002133030 554060900 /nfs/dbraw/zinc/06/09/00/554060900.db2.gz FKSTUUNKHBGIAQ-RNIAWFEPSA-N 0 0 462.512 6.794 50 30 JKEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=CC2=Cc4ccccc4O[C@@H]2C)C3=O)cc1 ZINC000002134903 554061780 /nfs/dbraw/zinc/06/17/80/554061780.db2.gz SZAQASNWKJTRST-MWQSPYHUSA-N 0 0 454.478 5.280 50 30 biogenic JKEARN C=C(C)CSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 ZINC000002139546 554063517 /nfs/dbraw/zinc/06/35/17/554063517.db2.gz DSYGMULZJSSQTN-FQEVSTJZSA-N 0 0 450.648 6.077 50 30 biogenic JKEARN CSc1sc(-c2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N ZINC000002142088 554064386 /nfs/dbraw/zinc/06/43/86/554064386.db2.gz FMQDQAHHPYLQLI-UHFFFAOYSA-N 0 0 494.066 7.094 50 30 JKEARN COC(=O)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F ZINC000002142923 554064771 /nfs/dbraw/zinc/06/47/71/554064771.db2.gz ISZXEYWPDPEVLC-UHFFFAOYSA-N 0 0 450.282 5.471 50 30 JKEARN CCOC(=O)[C@]1(CCC#N)C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc2ccccc2c1 ZINC000002144374 554065371 /nfs/dbraw/zinc/06/53/71/554065371.db2.gz UPHSTHZWRBJEOQ-WNJJXGMVSA-N 0 0 453.538 5.842 50 30 JKEARN N#Cc1c(Oc2ccc(Cl)cc2Cl)ccc([N+](=O)[O-])c1Oc1ccc(Cl)cc1Cl ZINC000002148798 554068148 /nfs/dbraw/zinc/06/81/48/554068148.db2.gz UTRCZMJUOXYBOA-UHFFFAOYSA-N 0 0 470.095 7.665 50 30 JKEARN CCCCCCCCCOC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 ZINC000002151188 554069593 /nfs/dbraw/zinc/06/95/93/554069593.db2.gz HHHLULUHBGEEKM-AMGAHSPLSA-N 0 0 466.659 5.999 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151133 554069616 /nfs/dbraw/zinc/06/96/16/554069616.db2.gz GZBYUEGSQGKZMZ-AREMUKBSSA-N 0 0 483.011 6.621 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151440 554069869 /nfs/dbraw/zinc/06/98/69/554069869.db2.gz OCTXFIHRCFTHGT-SANMLTNESA-N 0 0 499.010 6.321 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151347 554069890 /nfs/dbraw/zinc/06/98/90/554069890.db2.gz IXVXOSWQTPVOKF-RUZDIDTESA-N 0 0 468.984 6.313 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 ZINC000002151382 554069896 /nfs/dbraw/zinc/06/98/96/554069896.db2.gz YBHYYZKCNSTJFB-RUZDIDTESA-N 0 0 484.983 6.013 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002151314 554069914 /nfs/dbraw/zinc/06/99/14/554069914.db2.gz DVOZOLURZGCGCN-AREMUKBSSA-N 0 0 462.593 6.295 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1cccc(Cl)c1 ZINC000002151550 554070159 /nfs/dbraw/zinc/07/01/59/554070159.db2.gz FNYKWBINXSGSCR-DEOSSOPVSA-N 0 0 489.402 6.658 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 ZINC000002151530 554070172 /nfs/dbraw/zinc/07/01/72/554070172.db2.gz MCLQZSMWTWTHNM-XMMPIXPASA-N 0 0 489.402 6.658 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1ccccc1 ZINC000002151525 554070298 /nfs/dbraw/zinc/07/02/98/554070298.db2.gz WYJUNKWGNXYPOS-DEOSSOPVSA-N 0 0 454.957 6.004 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)c3c(OC)cccc3OC)ccc2C1=O ZINC000002152422 554070873 /nfs/dbraw/zinc/07/08/73/554070873.db2.gz ZHLFJKBSABABIV-YTJYUMJPSA-N 0 0 458.466 5.104 50 30 biogenic JKEARN N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccc(Cl)cc31)CCCCC2 ZINC000002153247 554071054 /nfs/dbraw/zinc/07/10/54/554071054.db2.gz MWMBEFNRRRKTDU-UHFFFAOYSA-N 0 0 478.042 6.797 50 30 JKEARN COc1cc(C=C2Oc3cc(OCC(=O)c4cc5ccccc5o4)ccc3C2=O)cc(OC)c1OC ZINC000002154588 554071980 /nfs/dbraw/zinc/07/19/80/554071980.db2.gz CTBMHBJZWXYSSK-VROXFSQNSA-N 0 0 486.476 5.337 50 30 biogenic JKEARN C(=N/CCc1c[nH]c2ccccc12)\C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 ZINC000002157367 554073207 /nfs/dbraw/zinc/07/32/07/554073207.db2.gz KXKOOWPJWCREGF-IWPYUPGXSA-N 0 0 454.573 7.417 50 30 JKEARN O=S(=O)(NCCSCc1c(F)cccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002159007 554073823 /nfs/dbraw/zinc/07/38/23/554073823.db2.gz KOVNRVYEDPARBZ-UHFFFAOYSA-N 0 0 495.869 5.728 50 30 JKEARN C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000002164580 554075199 /nfs/dbraw/zinc/07/51/99/554075199.db2.gz UQYOFKWIOUKKKU-PDGQHHTCSA-N 0 0 494.794 6.307 50 30 JKEARN C=CCOc1c(Br)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000002164716 554075247 /nfs/dbraw/zinc/07/52/47/554075247.db2.gz NGJOGZSUNDNNLN-YVLHZVERSA-N 0 0 480.767 5.917 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000002164279 554075257 /nfs/dbraw/zinc/07/52/57/554075257.db2.gz BGWVZQCFFHGGML-ULJHMMPZSA-N 0 0 472.610 6.200 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000002165183 554075459 /nfs/dbraw/zinc/07/54/59/554075459.db2.gz VTGZYVTZYBAEGH-PDGQHHTCSA-N 0 0 450.343 6.198 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(O)c(I)c3)C(=O)N2CC)cc1 ZINC000002165416 554075466 /nfs/dbraw/zinc/07/54/66/554075466.db2.gz WKYJRAZPLQQJQD-CFDZAGTRSA-N 0 0 494.354 5.019 50 30 JKEARN N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000002165159 554075515 /nfs/dbraw/zinc/07/55/15/554075515.db2.gz TXZMEWRRJYEEFQ-UUYOSTAYSA-N 0 0 481.360 6.685 50 30 JKEARN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000002166128 554075875 /nfs/dbraw/zinc/07/58/75/554075875.db2.gz YKTJCYUHIGNCHM-UHFFFAOYSA-N 0 0 475.498 5.426 50 30 JKEARN CCOC(=O)c1ccc(N=Cc2ccc(OC(=O)Nc3cccc(Cl)c3)c(OC)c2)cc1 ZINC000002173849 554077162 /nfs/dbraw/zinc/07/71/62/554077162.db2.gz QUSOQBXUGWWOJI-CVKSISIWSA-N 0 0 452.894 5.887 50 30 JKEARN C#CCOc1c(C=C2SC(Nc3ccc(C)c(Cl)c3)=NC2=O)cc(Br)cc1OC ZINC000002176013 554077568 /nfs/dbraw/zinc/07/75/68/554077568.db2.gz JEFDNZJQDSJMPK-NVMNQCDNSA-N 0 0 491.794 5.514 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(c2ccccc2)OC1=O ZINC000002180128 554079170 /nfs/dbraw/zinc/07/91/70/554079170.db2.gz PSGCHIUMVIFATG-NKFKGCMQSA-N 0 0 470.481 5.126 50 30 JKEARN Cc1nn(-c2ccccc2)c2nc(OCC(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccccc3)c12 ZINC000002180864 554079439 /nfs/dbraw/zinc/07/94/39/554079439.db2.gz IZMAAJGLBXRETC-UHFFFAOYSA-N 0 0 478.939 6.183 50 30 JKEARN N#Cc1c(OCC(=O)c2ccc(-c3ccccc3)cc2)nc2c(c1-c1cccs1)CCc1ccccc1-2 ZINC000002180994 554079779 /nfs/dbraw/zinc/07/97/79/554079779.db2.gz KGSVMZLMNOAKSA-UHFFFAOYSA-N 0 0 498.607 7.376 50 30 JKEARN Cc1sc(NC(=O)CSc2nnc(-c3cccs3)n2C2CCCCC2)c(C#N)c1C ZINC000002181074 554079825 /nfs/dbraw/zinc/07/98/25/554079825.db2.gz MLGKQOXEYNXDLA-UHFFFAOYSA-N 0 0 457.650 5.793 50 30 JKEARN Cc1ccc(/N=C/c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)cc1C ZINC000002181767 554080596 /nfs/dbraw/zinc/08/05/96/554080596.db2.gz MEIALYGSKNAMTB-FSJBWODESA-N 0 0 464.528 6.631 50 30 JKEARN CSc1nn(-c2cc(Oc3ccc(Cl)cc3Cl)nc(-c3ccccc3)n2)c(N)c1C#N ZINC000002182549 554080877 /nfs/dbraw/zinc/08/08/77/554080877.db2.gz DCDLIHBEWKABKR-UHFFFAOYSA-N 0 0 469.357 5.604 50 30 JKEARN C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 ZINC000002183172 554081181 /nfs/dbraw/zinc/08/11/81/554081181.db2.gz BPCQATSRSWGAFC-HNNXBMFYSA-N 0 0 489.504 6.599 50 30 JKEARN CC(=O)C1=C(c2ccccc2)SC(=C2c3cc(C)ccc3N(C(C)=O)C(C)(C)C2=S)S1 ZINC000002183598 554081643 /nfs/dbraw/zinc/08/16/43/554081643.db2.gz SVHOXNKIZQXFJZ-HIXSDJFHSA-N 0 0 465.665 6.616 50 30 JKEARN C=CCc1ccccc1OCCSc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1C ZINC000002185517 554082739 /nfs/dbraw/zinc/08/27/39/554082739.db2.gz KTTJFVFQPYHENX-UHFFFAOYSA-N 0 0 488.588 5.773 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000002186806 554083573 /nfs/dbraw/zinc/08/35/73/554083573.db2.gz RMXFWOYKBRGGFC-NDEPHWFRSA-N 0 0 498.966 7.971 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2C#N)cc1 ZINC000002186858 554083590 /nfs/dbraw/zinc/08/35/90/554083590.db2.gz CMYSAWIICZCCQR-UHFFFAOYSA-N 0 0 481.577 6.035 50 30 JKEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccc(OCc2ccccc2Cl)cc1 ZINC000002187794 554084060 /nfs/dbraw/zinc/08/40/60/554084060.db2.gz FDZCAUQHSISCTE-BKUYFWCQSA-N 0 0 455.366 6.464 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC ZINC000002188281 554084168 /nfs/dbraw/zinc/08/41/68/554084168.db2.gz CNSIJFUCKOFUEZ-VWLOTQADSA-N 0 0 492.413 6.929 50 30 JKEARN CCOc1c(Br)cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC ZINC000002189438 554084907 /nfs/dbraw/zinc/08/49/07/554084907.db2.gz ATTKYNJNNJUAJR-WQRHYEAKSA-N 0 0 461.381 5.365 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCCOC(C)=O ZINC000002189319 554084934 /nfs/dbraw/zinc/08/49/34/554084934.db2.gz BCBAPHBTROTDSW-GDLZYMKVSA-N 0 0 485.580 6.100 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 ZINC000002190455 554085528 /nfs/dbraw/zinc/08/55/28/554085528.db2.gz NBZFKLMQBRZSPD-OAQYLSRUSA-N 0 0 476.411 5.021 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 ZINC000002190456 554085601 /nfs/dbraw/zinc/08/56/01/554085601.db2.gz NBZFKLMQBRZSPD-NRFANRHFSA-N 0 0 476.411 5.021 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F ZINC000002190921 554085861 /nfs/dbraw/zinc/08/58/61/554085861.db2.gz XMUGIOXPYCYAQO-HJPURHCSSA-N 0 0 471.619 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 ZINC000002190960 554086283 /nfs/dbraw/zinc/08/62/83/554086283.db2.gz DBWZWWGEUUDLBT-HXOBKFHXSA-N 0 0 471.619 5.545 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(OCc2ccccc2F)cc1 ZINC000002192170 554087326 /nfs/dbraw/zinc/08/73/26/554087326.db2.gz ZDUBPVNPHSVQDJ-HKBQPEDESA-N 0 0 477.579 7.867 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(OCc2ccccc2F)cc1 ZINC000002192169 554087334 /nfs/dbraw/zinc/08/73/34/554087334.db2.gz ZDUBPVNPHSVQDJ-WJOKGBTCSA-N 0 0 477.579 7.867 50 30 JKEARN COc1ccc(-c2oc(NC(=O)COc3ccc(Cl)cc3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000002194986 554088684 /nfs/dbraw/zinc/08/86/84/554088684.db2.gz YYHUJKWYSNZTSE-UHFFFAOYSA-N 0 0 488.927 6.173 50 30 JKEARN C#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc32)cc1 ZINC000002196456 554089655 /nfs/dbraw/zinc/08/96/55/554089655.db2.gz TUFNOJNMWHJOGQ-UHFFFAOYSA-N 0 0 470.532 6.305 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5cccc(C)c5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002198639 554090200 /nfs/dbraw/zinc/09/02/00/554090200.db2.gz GBWWWAHBAJWLJU-HSZRJFAPSA-N 0 0 496.567 5.284 50 30 JKEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(Cl)cc1Cl)c1c([nH]n(-c3ccccc3)c1=O)N2 ZINC000002201661 554091317 /nfs/dbraw/zinc/09/13/17/554091317.db2.gz KZVZRYZYELLRCE-IBGZPJMESA-N 0 0 460.320 6.050 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000002202349 554091608 /nfs/dbraw/zinc/09/16/08/554091608.db2.gz DSMJEVCDRWAYGI-DEOSSOPVSA-N 0 0 496.544 5.726 50 30 JKEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)N[C@H](C)CCc2ccccc2)c2nc3ccccc3nc21 ZINC000002207908 554093750 /nfs/dbraw/zinc/09/37/50/554093750.db2.gz SYGBSXFHVPZGNR-NJLKOBJSSA-N 0 0 476.584 5.108 50 30 JKEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1cc(C)c(Cl)cc1C(C)C ZINC000002220144 554100288 /nfs/dbraw/zinc/10/02/88/554100288.db2.gz USCADWDVXNFMHC-RWPZCVJISA-N 0 0 482.049 6.680 50 30 JKEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 ZINC000002220481 554100686 /nfs/dbraw/zinc/10/06/86/554100686.db2.gz ANTRSUBAXUUTER-OKCVXOCRSA-N 0 0 478.556 5.317 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccc1C ZINC000002223277 554101924 /nfs/dbraw/zinc/10/19/24/554101924.db2.gz LVEZUKBGWXXEOO-UHFFFAOYSA-N 0 0 457.397 5.241 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC)C2=O)cc1 ZINC000002228256 554104105 /nfs/dbraw/zinc/10/41/05/554104105.db2.gz JGGNSFDLLDPHJU-JWGURIENSA-N 0 0 461.612 5.715 50 30 JKEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1Cl ZINC000002232212 554105950 /nfs/dbraw/zinc/10/59/50/554105950.db2.gz GZWNFTVMCAIVPI-YRUIYKTESA-N 0 0 481.980 5.948 50 30 JKEARN COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000002233294 554106531 /nfs/dbraw/zinc/10/65/31/554106531.db2.gz VVAQNPBAIDFJQI-UHFFFAOYSA-N 0 0 454.599 6.404 50 30 JKEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O ZINC000002238126 554108489 /nfs/dbraw/zinc/10/84/89/554108489.db2.gz PMJQJODDKKDMFS-JNXALSOLSA-N 0 0 465.332 6.896 50 30 JKEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc21 ZINC000002246526 554111727 /nfs/dbraw/zinc/11/17/27/554111727.db2.gz SVCUHIBYUZEEPU-OCSSWDANSA-N 0 0 456.594 5.482 50 30 JKEARN COc1ccc(C=CC(=O)NC2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccc(Cl)cc3)N2)cc1 ZINC000002247908 554112718 /nfs/dbraw/zinc/11/27/18/554112718.db2.gz MYWYNHJGCBGZLG-BFFNPARHSA-N 0 0 483.959 5.647 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C[C@H](C(C)C)OC3 ZINC000002248375 554113035 /nfs/dbraw/zinc/11/30/35/554113035.db2.gz AJGXGTQMBIUMIA-OAQYLSRUSA-N 0 0 470.704 6.915 50 30 JKEARN O=C(Cc1ccccc1)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1 ZINC000002250010 554114517 /nfs/dbraw/zinc/11/45/17/554114517.db2.gz UOTWIGWBTZBZHI-JOCHJYFZSA-N 0 0 459.912 5.306 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002252906 554116425 /nfs/dbraw/zinc/11/64/25/554116425.db2.gz YNUCXBKOJVCVHE-UHFFFAOYSA-N 0 0 485.653 5.894 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 ZINC000002255394 554118421 /nfs/dbraw/zinc/11/84/21/554118421.db2.gz VVXALKLYEFLSRZ-KPGMTVGESA-N 0 0 480.547 5.241 50 30 JKEARN COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc32)cc1 ZINC000002255828 554118647 /nfs/dbraw/zinc/11/86/47/554118647.db2.gz HDBUGQREMWMKHU-VTNSRFBWSA-N 0 0 492.583 5.111 50 30 JKEARN C=C(C)Cn1c(SCC(=O)N(CCC)CCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002257560 554119604 /nfs/dbraw/zinc/11/96/04/554119604.db2.gz GHEQDOKCYNMLBZ-UHFFFAOYSA-N 0 0 479.690 5.595 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 ZINC000002264547 554124168 /nfs/dbraw/zinc/12/41/68/554124168.db2.gz POBOIXNNVPRHHW-UHFFFAOYSA-N 0 0 460.534 5.071 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccncc1 ZINC000002265799 554124935 /nfs/dbraw/zinc/12/49/35/554124935.db2.gz FJDQEOXTEPGRCB-UHFFFAOYSA-N 0 0 468.586 5.385 50 30 JKEARN CCOc1ccc(C2=C(/C=N/c3ccccc3OC)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000002266490 554125214 /nfs/dbraw/zinc/12/52/14/554125214.db2.gz DQCLKFUNHLAFMG-KIGQLGJESA-N 0 0 479.551 7.571 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(Cl)cc2Cl)n1 ZINC000002268323 554125820 /nfs/dbraw/zinc/12/58/20/554125820.db2.gz SQXQPWXBPDLXLU-UHFFFAOYSA-N 0 0 498.201 6.628 50 30 JKEARN COc1ccc(OC)c(NC(=Nc2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000002268404 554125852 /nfs/dbraw/zinc/12/58/52/554125852.db2.gz BOORGAMLRSIDJU-UHFFFAOYSA-N 0 0 489.363 5.339 50 30 JKEARN CCOc1ccc(C2=C(/C=C/C(=O)c3cccs3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000002269740 554126525 /nfs/dbraw/zinc/12/65/25/554126525.db2.gz ZPWZYRIVWMVFRR-QVNLTAIFSA-N 0 0 482.576 7.661 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@H](C(C)(C)C)C3 ZINC000002273248 554127950 /nfs/dbraw/zinc/12/79/50/554127950.db2.gz MOGHEGVBHMNWQC-FQEVSTJZSA-N 0 0 482.759 7.969 50 30 JKEARN CCCCCCCSc1nc2nc3c(cc2c(=O)n1-c1ccc(OC)cc1)COC(C)(C)C3 ZINC000002281483 554131170 /nfs/dbraw/zinc/13/11/70/554131170.db2.gz METFENKPNSJDKB-UHFFFAOYSA-N 0 0 467.635 5.703 50 30 JKEARN C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)CC[C@H](C(C)(C)C)C3 ZINC000002284522 554132625 /nfs/dbraw/zinc/13/26/25/554132625.db2.gz SLEONJRDTBXJTP-ZDUSSCGKSA-N 0 0 470.693 5.597 50 30 JKEARN C=CCSc1nnc2n1c1c(c(=O)n2-c2cccc(C)c2)C2(CCCCC2)Cc2ccccc2-1 ZINC000002286420 554133167 /nfs/dbraw/zinc/13/31/67/554133167.db2.gz QTUBNCYVKNNYLE-UHFFFAOYSA-N 0 0 468.626 5.892 50 30 JKEARN COc1ccc(-n2c3nc4ccccc4nc3c(C#N)c2NC(=O)c2ccc(Br)o2)cc1 ZINC000002286826 554133523 /nfs/dbraw/zinc/13/35/23/554133523.db2.gz XFENZWARCAUGLQ-UHFFFAOYSA-N 0 0 488.301 5.062 50 30 JKEARN N#Cc1c(/N=C/c2ccc(I)o2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000002289808 554134286 /nfs/dbraw/zinc/13/42/86/554134286.db2.gz MTALQBZRMPZTAK-AFUMVMLFSA-N 0 0 464.262 6.433 50 30 JKEARN COc1ccc(C2=C(/C=N/c3ccccc3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000002290866 554135027 /nfs/dbraw/zinc/13/50/27/554135027.db2.gz SLMZMQHFSQQHBK-VMCVTNGESA-N 0 0 461.561 7.350 50 30 JKEARN COc1cccc(CCN2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3O)C3=C2CC(C)(C)CC3=O)c1 ZINC000002294760 554137125 /nfs/dbraw/zinc/13/71/25/554137125.db2.gz NJIKLYKCHFGKJS-UHFFFAOYSA-N 0 0 499.651 6.329 50 30 JKEARN COc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2C)cc1OC ZINC000002295568 554137520 /nfs/dbraw/zinc/13/75/20/554137520.db2.gz HZEIWZNHWSQYAP-VPMFTYDKSA-N 0 0 488.583 7.387 50 30 JKEARN CCOc1ccc(C2=C(/C=N/CCc3c[nH]c4ccccc34)[C@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000002295468 554137538 /nfs/dbraw/zinc/13/75/38/554137538.db2.gz RQQDUZXTKLMGQJ-BZNSLHSRSA-N 0 0 498.626 7.816 50 30 JKEARN N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)C[C@]1(c1ccccc1)N=2 ZINC000002299182 554138665 /nfs/dbraw/zinc/13/86/65/554138665.db2.gz RHYSUBCKZCTIDE-DICHSLLOSA-N 0 0 462.556 5.406 50 30 JKEARN CCCc1sc(/N=C/c2c3c(cc(C(C)(C)C)c2O)oc2c3CCCC2)c(C(=O)OCC)c1C ZINC000002299239 554138696 /nfs/dbraw/zinc/13/86/96/554138696.db2.gz OCTARQAIFWFJSO-WKULSOCRSA-N 0 0 481.658 7.564 50 30 JKEARN CC[C@]1(C)Cc2c(C#N)c(NC(=S)Nc3sc4c(c3C#N)C[C@@](C)(CC)OC4)sc2CO1 ZINC000002298966 554138708 /nfs/dbraw/zinc/13/87/08/554138708.db2.gz LCFDOBLTZSKOPX-DHIUTWEWSA-N 0 0 486.688 5.845 50 30 JKEARN CC1(C)Cc2c(C#N)c(NC(=S)Nc3sc4c(c3C#N)CC(C)(C)OC4)sc2CO1 ZINC000002299334 554138721 /nfs/dbraw/zinc/13/87/21/554138721.db2.gz XAZVDENNPDLLQG-UHFFFAOYSA-N 0 0 458.634 5.064 50 30 JKEARN C=CCOc1ccc(/C=C2/SC(N3CCN(c4cccc5ccccc54)CC3)=NC2=O)cc1 ZINC000002314092 554144687 /nfs/dbraw/zinc/14/46/87/554144687.db2.gz VTNGOKIYQZUILP-NCELDCMTSA-N 0 0 455.583 5.197 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)CC(C)(C)OC3 ZINC000002314304 554144770 /nfs/dbraw/zinc/14/47/70/554144770.db2.gz OCWIEELHVMDVNP-UHFFFAOYSA-N 0 0 496.702 6.317 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(F)cc2)nc2sc3c(c2c1=O)CC(C)(C)SC3 ZINC000002321251 554147556 /nfs/dbraw/zinc/14/75/56/554147556.db2.gz XVLVGPMONVJBEH-UHFFFAOYSA-N 0 0 460.621 5.326 50 30 JKEARN COc1cc2c(cc1NC(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F)oc1ccccc12 ZINC000002323361 554148157 /nfs/dbraw/zinc/14/81/57/554148157.db2.gz OAAIBELYOVSLEM-SFHVURJKSA-N 0 0 487.274 5.728 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000002328531 554150437 /nfs/dbraw/zinc/15/04/37/554150437.db2.gz LJNVTXJMGJWQJQ-UHFFFAOYSA-N 0 0 498.201 6.628 50 30 JKEARN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1sc2ccccc2c1Cl ZINC000002329200 554150711 /nfs/dbraw/zinc/15/07/11/554150711.db2.gz LZUCIPXEFBQRMZ-UHFFFAOYSA-N 0 0 490.993 6.710 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1OC ZINC000002333138 554152379 /nfs/dbraw/zinc/15/23/79/554152379.db2.gz LKKUZUSSKOJCFQ-VEILYXNESA-N 0 0 493.515 6.657 50 30 JKEARN C=C(C)Cn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002339137 554155235 /nfs/dbraw/zinc/15/52/35/554155235.db2.gz WQHVHDFXUSTGFH-UHFFFAOYSA-N 0 0 465.663 5.205 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([C@H](C)CC)cc1 ZINC000002339369 554155636 /nfs/dbraw/zinc/15/56/36/554155636.db2.gz NLTAOLPUPBOPRB-QGZVFWFLSA-N 0 0 471.026 5.941 50 30 JKEARN CCOc1ccccc1C(=O)NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F ZINC000002345362 554158336 /nfs/dbraw/zinc/15/83/36/554158336.db2.gz WQQIDSFRROJHNT-UHFFFAOYSA-N 0 0 458.761 5.541 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000002347912 554159912 /nfs/dbraw/zinc/15/99/12/554159912.db2.gz UERXLIRAJGJPEI-LFUMJXIHSA-N 0 0 488.451 5.790 50 30 JKEARN C=C(C)Cn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002349453 554160763 /nfs/dbraw/zinc/16/07/63/554160763.db2.gz WTULGRSMDSLLSZ-OAQYLSRUSA-N 0 0 499.680 6.364 50 30 JKEARN COc1ccc(-c2cc(C3CC3)nc(SCC(=O)c3ccc(Br)cc3)c2C#N)cc1 ZINC000002350846 554161305 /nfs/dbraw/zinc/16/13/05/554161305.db2.gz RCWLGZQBGRRKIM-UHFFFAOYSA-N 0 0 479.399 6.244 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1OCc1ccccc1 ZINC000002351518 554161686 /nfs/dbraw/zinc/16/16/86/554161686.db2.gz OSLMKKATDMAVCO-LGJNPRDNSA-N 0 0 485.396 6.010 50 30 JKEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc32)c1 ZINC000002351902 554161865 /nfs/dbraw/zinc/16/18/65/554161865.db2.gz IHMBOIRVDREMEK-KBVAKVRCSA-N 0 0 476.584 5.907 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cccc(Br)c1)sc1c2CCCC1 ZINC000002352101 554162225 /nfs/dbraw/zinc/16/22/25/554162225.db2.gz FUBONPIDPUVBPV-UHFFFAOYSA-N 0 0 490.448 5.016 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000002354435 554163159 /nfs/dbraw/zinc/16/31/59/554163159.db2.gz VCUGLAXNEHRRGZ-DJJQPEHWSA-N 0 0 474.424 5.482 50 30 JKEARN N#Cc1c2c(sc1NC(=S)NC(=O)c1cc(-c3ccccc3)nc3ccccc31)CCCCCC2 ZINC000002354512 554163416 /nfs/dbraw/zinc/16/34/16/554163416.db2.gz TUZOANALMUUNIU-UHFFFAOYSA-N 0 0 496.661 6.621 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)NCc1ccccc1)-c1ccccc1CC21CCCCC1 ZINC000002358187 554164556 /nfs/dbraw/zinc/16/45/56/554164556.db2.gz KFYMQPRSBUSZRH-UHFFFAOYSA-N 0 0 485.653 5.263 50 30 JKEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002367462 554168555 /nfs/dbraw/zinc/16/85/55/554168555.db2.gz XJDMCONBWLEATF-KVSWJAHQSA-N 0 0 469.376 5.132 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)cc1 ZINC000002370265 554170056 /nfs/dbraw/zinc/17/00/56/554170056.db2.gz KAWBQGIAGLTNNJ-MPGAHLTBSA-N 0 0 475.639 6.104 50 30 JKEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 ZINC000002370987 554170267 /nfs/dbraw/zinc/17/02/67/554170267.db2.gz ZAOUMRYOORPFEC-IPPBACCNSA-N 0 0 468.948 5.571 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2Cc1ccccc1Cl ZINC000002371711 554170965 /nfs/dbraw/zinc/17/09/65/554170965.db2.gz CIGHMHDBLSOUJT-DEOSSOPVSA-N 0 0 490.909 5.057 50 30 JKEARN CC(C)CN1C(=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002378032 554174711 /nfs/dbraw/zinc/17/47/11/554174711.db2.gz QOYXBOIQGISKOH-OAQYLSRUSA-N 0 0 491.337 5.166 50 30 JKEARN C=CCc1ccc(OCCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c(OC)c1 ZINC000002380680 554175328 /nfs/dbraw/zinc/17/53/28/554175328.db2.gz AFDUSSUOHGZEIP-UHFFFAOYSA-N 0 0 470.569 5.668 50 30 JKEARN Cc1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(C)cc3)c2C#N)cc1 ZINC000002383736 554176729 /nfs/dbraw/zinc/17/67/29/554176729.db2.gz JFXBLEQTHXPFFE-UHFFFAOYSA-N 0 0 468.629 5.093 50 30 JKEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 ZINC000002386718 554177935 /nfs/dbraw/zinc/17/79/35/554177935.db2.gz WEUHHJSKXZGGSQ-VTNSRFBWSA-N 0 0 477.572 5.151 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc21 ZINC000002388657 554178425 /nfs/dbraw/zinc/17/84/25/554178425.db2.gz FUHYVOOFRLTXDZ-FDAWAROLSA-N 0 0 470.621 5.873 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1cccnc1 ZINC000002395665 554182638 /nfs/dbraw/zinc/18/26/38/554182638.db2.gz WOAWGTWEYVQDHD-UHFFFAOYSA-N 0 0 468.586 5.385 50 30 JKEARN O=C1c2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2O/C1=C\c1ccccc1Br ZINC000002399599 554184947 /nfs/dbraw/zinc/18/49/47/554184947.db2.gz GJPFRYLHJOSDSQ-APSNUPSMSA-N 0 0 497.213 6.340 50 30 JKEARN CCOC(=O)C1=NN(c2ccccc2Cl)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002400087 554185287 /nfs/dbraw/zinc/18/52/87/554185287.db2.gz FRMRLPZFLFSSOA-QFIPXVFZSA-N 0 0 474.007 5.455 50 30 JKEARN C[C@H](c1ccccc1)N1C(=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002404338 554187445 /nfs/dbraw/zinc/18/74/45/554187445.db2.gz PYBIVMQQUMNHIC-BZQUYTCOSA-N 0 0 488.481 5.103 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5cccs5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002405293 554187965 /nfs/dbraw/zinc/18/79/65/554187965.db2.gz OZPIVPPZWSPDQG-FQEVSTJZSA-N 0 0 488.569 5.038 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5ccc(C)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002407279 554189399 /nfs/dbraw/zinc/18/93/99/554189399.db2.gz KFIBPQQASCINNV-QHCPKHFHSA-N 0 0 496.567 5.284 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)c1 ZINC000002408073 554189963 /nfs/dbraw/zinc/18/99/63/554189963.db2.gz CZBMYAZYGUSZEZ-IBGZPJMESA-N 0 0 450.903 5.218 50 30 JKEARN COC(=O)c1ccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)cc1 ZINC000002409563 554190980 /nfs/dbraw/zinc/19/09/80/554190980.db2.gz JPQLXGBPVCGKFY-JJFYIABZSA-N 0 0 455.293 5.975 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc([C@H](C)CC)cc2)c1=O ZINC000002410955 554192011 /nfs/dbraw/zinc/19/20/11/554192011.db2.gz IJUIBFCUAGBKBE-HXUWFJFHSA-N 0 0 467.617 6.768 50 30 JKEARN Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1 ZINC000002412850 554193305 /nfs/dbraw/zinc/19/33/05/554193305.db2.gz ZORZSMWHKGOHRT-QHCPKHFHSA-N 0 0 480.568 5.488 50 30 JKEARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(Cl)cc2)c1=O ZINC000002413661 554193518 /nfs/dbraw/zinc/19/35/18/554193518.db2.gz FDSASFTYOIJYKO-RWPZCVJISA-N 0 0 458.953 5.410 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c1OC ZINC000002417339 554195928 /nfs/dbraw/zinc/19/59/28/554195928.db2.gz YOGKWTHYCHBZOQ-YVNNLAQVSA-N 0 0 457.309 6.206 50 30 JKEARN CCCCCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(C(C)(C)C)cc2)c1=O ZINC000002418266 554196557 /nfs/dbraw/zinc/19/65/57/554196557.db2.gz CLQZLUVPGRNJCI-FDAWAROLSA-N 0 0 480.616 6.054 50 30 JKEARN CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(C)c(C)c2)c2nc3ccccc3nc21 ZINC000002419699 554197445 /nfs/dbraw/zinc/19/74/45/554197445.db2.gz FVDRVVWWAYYZBA-UHFFFAOYSA-N 0 0 464.635 5.977 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c1OC ZINC000002420640 554198233 /nfs/dbraw/zinc/19/82/33/554198233.db2.gz UFMLRIRXGVHQGI-MTJSOVHGSA-N 0 0 481.298 5.302 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc1OC ZINC000002425191 554200836 /nfs/dbraw/zinc/20/08/36/554200836.db2.gz VVZJDXFKWOWWCL-QHCPKHFHSA-N 0 0 474.900 5.165 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c(OC)c1OC ZINC000002425071 554200882 /nfs/dbraw/zinc/20/08/82/554200882.db2.gz JLNPTQUYTMNFQG-JJFYIABZSA-N 0 0 487.335 6.214 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(CCCC)cc2)c1=O ZINC000002425414 554200895 /nfs/dbraw/zinc/20/08/95/554200895.db2.gz AONMHEBMPPVACA-UHFFFAOYSA-N 0 0 481.644 6.905 50 30 JKEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c1 ZINC000002428496 554203422 /nfs/dbraw/zinc/20/34/22/554203422.db2.gz PUNTVOVGCRWUPK-VEILYXNESA-N 0 0 493.515 6.657 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c3nc4ccccc4nc3c3c2ncn(-c2ccccc2)c3=O)cc1 ZINC000002428888 554203524 /nfs/dbraw/zinc/20/35/24/554203524.db2.gz UXHBMOFLXPQZDA-KBVAKVRCSA-N 0 0 472.552 5.463 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000002432834 554205856 /nfs/dbraw/zinc/20/58/56/554205856.db2.gz QRBBYHNOXSGAKP-QFIPXVFZSA-N 0 0 458.539 5.489 50 30 JKEARN Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc32)c1 ZINC000002434748 554206862 /nfs/dbraw/zinc/20/68/62/554206862.db2.gz IDPSONIGFGSMGT-OKCVXOCRSA-N 0 0 497.624 5.622 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)sc2C1 ZINC000002434883 554207099 /nfs/dbraw/zinc/20/70/99/554207099.db2.gz QYLHXFGEZWNUGV-FQEVSTJZSA-N 0 0 482.605 6.796 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccc5ccccc54)nc3c1[C@H]2c1ccccc1 ZINC000002439808 554209273 /nfs/dbraw/zinc/20/92/73/554209273.db2.gz LADYGRKMAFDAAK-DEOSSOPVSA-N 0 0 472.548 6.112 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccc(Cl)cc4)nc3c1[C@H]2c1ccccc1 ZINC000002440168 554209571 /nfs/dbraw/zinc/20/95/71/554209571.db2.gz LBYHRSIIAUMQLX-QFIPXVFZSA-N 0 0 486.959 5.524 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc([C@@H](C)CC)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002447065 554214338 /nfs/dbraw/zinc/21/43/38/554214338.db2.gz ISHLBTWOOHIKSD-IBGZPJMESA-N 0 0 462.663 6.673 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002447594 554215032 /nfs/dbraw/zinc/21/50/32/554215032.db2.gz OMRPPYOTOQBWHW-UHFFFAOYSA-N 0 0 475.445 6.466 50 30 JKEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1 ZINC000002449517 554216765 /nfs/dbraw/zinc/21/67/65/554216765.db2.gz BSCYLNBYZWAWOE-HHHXNRCGSA-N 0 0 467.594 6.837 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(C)cc1 ZINC000002451365 554218460 /nfs/dbraw/zinc/21/84/60/554218460.db2.gz HPRZYOONDMVEQG-UHFFFAOYSA-N 0 0 456.571 5.963 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000002502001 554229602 /nfs/dbraw/zinc/22/96/02/554229602.db2.gz RAYQODBKYPFYKL-RUZDIDTESA-N 0 0 454.526 5.042 50 30 JKEARN Fc1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 ZINC000002506435 554230629 /nfs/dbraw/zinc/23/06/29/554230629.db2.gz MNBSLBSFFXUZLK-VULFUBBASA-N 0 0 494.393 5.761 50 30 JKEARN C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N(c1ccccc1)C(C)C ZINC000002508665 554231185 /nfs/dbraw/zinc/23/11/85/554231185.db2.gz VDXCPUMRWBPMRM-UHFFFAOYSA-N 0 0 490.460 5.917 50 30 JKEARN C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000002508670 554231276 /nfs/dbraw/zinc/23/12/76/554231276.db2.gz OZXFJQUARSHFSW-UHFFFAOYSA-N 0 0 476.433 5.731 50 30 JKEARN Cc1c(C)c(C(=O)OC(C)(C)C)[nH]c1/C=C/C(=O)/C=C/c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C ZINC000002519631 554232038 /nfs/dbraw/zinc/23/20/38/554232038.db2.gz XWDCWNLWVIMZCV-PHEQNACWSA-N 0 0 468.594 5.783 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccn1 ZINC000002522459 554232217 /nfs/dbraw/zinc/23/22/17/554232217.db2.gz JNLBZJIOBLXEOI-UHFFFAOYSA-N 0 0 498.637 5.842 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccccn1 ZINC000002522904 554232642 /nfs/dbraw/zinc/23/26/42/554232642.db2.gz HNLXHANCRFAQPB-UHFFFAOYSA-N 0 0 471.542 5.165 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)NC1CCCCC1)c1ccccc1Cl ZINC000002532082 554232952 /nfs/dbraw/zinc/23/29/52/554232952.db2.gz SVKXHUDKBXTORO-JVWAILMASA-N 0 0 466.006 5.843 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 ZINC000002542464 554233757 /nfs/dbraw/zinc/23/37/57/554233757.db2.gz CAKORAAVWHIALS-DHRITJCHSA-N 0 0 474.369 5.542 50 30 JKEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1)c1ccc(Cl)cc1Cl ZINC000002542432 554233781 /nfs/dbraw/zinc/23/37/81/554233781.db2.gz JFLRSJXQKVGBPO-BRJLIKDPSA-N 0 0 462.333 5.672 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccccc1Cl ZINC000002542676 554234085 /nfs/dbraw/zinc/23/40/85/554234085.db2.gz NFUUARIOOPDGTH-DHRITJCHSA-N 0 0 474.369 5.542 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2OC)cc1 ZINC000002542814 554234093 /nfs/dbraw/zinc/23/40/93/554234093.db2.gz LZGIAPLHUMYBOW-CVKSISIWSA-N 0 0 483.977 5.287 50 30 JKEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2OC)cc1 ZINC000002542624 554234102 /nfs/dbraw/zinc/23/41/02/554234102.db2.gz XDGDHIPYVLSLFN-JVWAILMASA-N 0 0 498.004 5.677 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc32)c1 ZINC000002542826 554234139 /nfs/dbraw/zinc/23/41/39/554234139.db2.gz YSXLSCPVJUIABE-LQKURTRISA-N 0 0 473.985 6.341 50 30 JKEARN CCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002543890 554234483 /nfs/dbraw/zinc/23/44/83/554234483.db2.gz VLHSXYYGJCFPGR-VULFUBBASA-N 0 0 494.444 5.742 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1 ZINC000002542957 554234504 /nfs/dbraw/zinc/23/45/04/554234504.db2.gz BZCPCBSAKQIUQQ-MFKUBSTISA-N 0 0 453.951 5.278 50 30 JKEARN CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3ccccc3n2)cc1 ZINC000002578233 554237619 /nfs/dbraw/zinc/23/76/19/554237619.db2.gz QEYKKRUISBOKTE-UHFFFAOYSA-N 0 0 479.620 7.763 50 30 JKEARN CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3ccccc3n2)cc1 ZINC000002578234 554237633 /nfs/dbraw/zinc/23/76/33/554237633.db2.gz PSERSSHWIGDIIL-UHFFFAOYSA-N 0 0 465.593 7.454 50 30 JKEARN CC(=O)C1=C(c2ccc(Cl)cc2)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(Cl)cc1 ZINC000002616101 554241063 /nfs/dbraw/zinc/24/10/63/554241063.db2.gz LLRXGUBTVYMDAW-JOCHJYFZSA-N 0 0 453.394 6.430 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2scc(C3CC3)c2c1=O ZINC000002618386 554242809 /nfs/dbraw/zinc/24/28/09/554242809.db2.gz RRWLCXQOKXUOLM-UHFFFAOYSA-N 0 0 494.667 5.684 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2C)cc1 ZINC000002619207 554243889 /nfs/dbraw/zinc/24/38/89/554243889.db2.gz YAIDDYFLKDQDTL-UHFFFAOYSA-N 0 0 482.613 5.294 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 ZINC000002620019 554244902 /nfs/dbraw/zinc/24/49/02/554244902.db2.gz LHXNXUPVOBBBSF-UHFFFAOYSA-N 0 0 480.037 6.061 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(F)cc1 ZINC000002620376 554245103 /nfs/dbraw/zinc/24/51/03/554245103.db2.gz IAICCCAYVBSFHF-UHFFFAOYSA-N 0 0 459.546 5.824 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2scc(-c3ccco3)c2c1=O ZINC000002623843 554247916 /nfs/dbraw/zinc/24/79/16/554247916.db2.gz DVXCQVBXNCVSSE-UHFFFAOYSA-N 0 0 482.974 5.160 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1 ZINC000002624643 554248742 /nfs/dbraw/zinc/24/87/42/554248742.db2.gz VSAQRVZBRZHRSR-UHFFFAOYSA-N 0 0 471.561 5.421 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccc(Cl)cc1 ZINC000002625492 554249305 /nfs/dbraw/zinc/24/93/05/554249305.db2.gz GRJRGDSSFJBFBT-UHFFFAOYSA-N 0 0 487.334 6.188 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)NCCc1ccc(Cl)cc1 ZINC000002631833 554253446 /nfs/dbraw/zinc/25/34/46/554253446.db2.gz KEMGVOGONNNWAJ-UHFFFAOYSA-N 0 0 486.018 5.008 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000002634610 554255553 /nfs/dbraw/zinc/25/55/53/554255553.db2.gz AZFLOBHIGSSPMW-UHFFFAOYSA-N 0 0 493.679 6.143 50 30 JKEARN C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccccc1F ZINC000002642630 554261228 /nfs/dbraw/zinc/26/12/28/554261228.db2.gz UUSBNMCXCIPBOC-UHFFFAOYSA-N 0 0 458.562 5.268 50 30 JKEARN C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000002643152 554261588 /nfs/dbraw/zinc/26/15/88/554261588.db2.gz PQICFZLXMIUZBY-AWEZNQCLSA-N 0 0 450.589 5.111 50 30 JKEARN N#Cc1ccc(-c2ccc(OC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)cc2)cc1 ZINC000002647134 554264397 /nfs/dbraw/zinc/26/43/97/554264397.db2.gz NXANRHOAEISADB-HHHXNRCGSA-N 0 0 480.951 6.345 50 30 JKEARN N#Cc1ccc(-c2ccc(OC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc2)cc1 ZINC000002647127 554264481 /nfs/dbraw/zinc/26/44/81/554264481.db2.gz DHPQQWOIAZSCQJ-XMHGGMMESA-N 0 0 485.518 6.836 50 30 JKEARN COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1 ZINC000002647231 554264486 /nfs/dbraw/zinc/26/44/86/554264486.db2.gz WGIGABGOUWYXBV-UHFFFAOYSA-N 0 0 497.576 5.215 50 30 JKEARN N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)c1 ZINC000002647229 554264520 /nfs/dbraw/zinc/26/45/20/554264520.db2.gz GTNWFFMVDPMJFP-UHFFFAOYSA-N 0 0 467.550 5.206 50 30 JKEARN C=CCn1c(SCC(=O)c2c3ccccc3n(C)c2-c2ccccc2)nnc1-c1cccc(C)c1 ZINC000002655488 554271354 /nfs/dbraw/zinc/27/13/54/554271354.db2.gz CBZHNSQQXCMXRS-UHFFFAOYSA-N 0 0 478.621 6.573 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)c1C ZINC000002660789 554274548 /nfs/dbraw/zinc/27/45/48/554274548.db2.gz BVIRWHKWWDQPCC-UHFFFAOYSA-N 0 0 477.655 5.702 50 30 JKEARN CCCCCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3Cl)C2=O)SC1=S ZINC000002672516 554279978 /nfs/dbraw/zinc/27/99/78/554279978.db2.gz MALGQWHPNOLQFA-DQRAZIAOSA-N 0 0 485.074 6.429 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC ZINC000002704786 554295175 /nfs/dbraw/zinc/29/51/75/554295175.db2.gz GATLWWOJSWHNBS-HSZRJFAPSA-N 0 0 488.565 5.580 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1 ZINC000002727204 554312940 /nfs/dbraw/zinc/31/29/40/554312940.db2.gz HSPDIFNXUFPOLG-HOYKHHGWSA-N 0 0 483.655 5.415 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccsc1 ZINC000002727201 554312946 /nfs/dbraw/zinc/31/29/46/554312946.db2.gz HSPDIFNXUFPOLG-UUOWRZLLSA-N 0 0 483.655 5.415 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000002727151 554313020 /nfs/dbraw/zinc/31/30/20/554313020.db2.gz OLICQDCLMHXMNX-NSYGIPOTSA-N 0 0 489.593 5.478 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1F ZINC000002727289 554313196 /nfs/dbraw/zinc/31/31/96/554313196.db2.gz WSDVJDVDWIPZGT-HFJWLAOPSA-N 0 0 495.616 5.492 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002731843 554316099 /nfs/dbraw/zinc/31/60/99/554316099.db2.gz MYGPTVLOBSZFJE-GYCJOSAFSA-N 0 0 497.613 5.089 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002731724 554316137 /nfs/dbraw/zinc/31/61/37/554316137.db2.gz PGEJBZKVJUYABY-PPHZAIPVSA-N 0 0 491.584 5.027 50 30 JKEARN CCn1ncc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C(C)(C)C)C3)c1C ZINC000002731733 554316172 /nfs/dbraw/zinc/31/61/72/554316172.db2.gz FMNNHNSMSSGZIG-PYNCTGKJSA-N 0 0 454.684 6.237 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cccc(Cn3cc([N+](=O)[O-])cn3)c1)CCCCCCCCCC2 ZINC000002735532 554319251 /nfs/dbraw/zinc/31/92/51/554319251.db2.gz FEVJLGSSGMHUJK-UHFFFAOYSA-N 0 0 491.617 6.244 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CCCOc3ccc(Cl)cc3Cl)sc2C1 ZINC000002736337 554319494 /nfs/dbraw/zinc/31/94/94/554319494.db2.gz PXISIDDUYFIIDA-AWEZNQCLSA-N 0 0 465.446 6.875 50 30 JKEARN COc1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Br)ccc4oc3=O)c2C#N)cc1 ZINC000002738018 554320248 /nfs/dbraw/zinc/32/02/48/554320248.db2.gz LGQSOLVKBHERDI-UHFFFAOYSA-N 0 0 495.354 5.725 50 30 JKEARN Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c3ccccc3n2)c1 ZINC000002741819 554322145 /nfs/dbraw/zinc/32/21/45/554322145.db2.gz JHKZSHSJTXMYPQ-HXUWFJFHSA-N 0 0 479.649 7.547 50 30 JKEARN C=CCn1c(CNc2cccc3ccccc32)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl ZINC000002742926 554322695 /nfs/dbraw/zinc/32/26/95/554322695.db2.gz FFFDMIVOVHHRNS-UHFFFAOYSA-N 0 0 498.439 6.267 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)c(Br)c(Br)c1[O-] ZINC000002744373 554322974 /nfs/dbraw/zinc/32/29/74/554322974.db2.gz SDPNJNYBVAMIQE-ODCIPOBUSA-N 0 0 470.186 5.488 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)s1 ZINC000002743909 554323012 /nfs/dbraw/zinc/32/30/12/554323012.db2.gz XKGPGYQMCZLKPW-XMMPIXPASA-N 0 0 488.074 6.533 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)ccc1OC ZINC000002745510 554323531 /nfs/dbraw/zinc/32/35/31/554323531.db2.gz KKPTUFAPDWXPJD-ZPBMXBNWSA-N 0 0 486.637 7.136 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C ZINC000002747798 554324960 /nfs/dbraw/zinc/32/49/60/554324960.db2.gz FGPZBZHGSQCPEN-MHZLTWQESA-N 0 0 494.031 6.375 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cccc(C(=O)Nc3sc4c(c3C#N)CCCC4)n1)CCCC2 ZINC000002749731 554325805 /nfs/dbraw/zinc/32/58/05/554325805.db2.gz XICSBHGKASCWNS-UHFFFAOYSA-N 0 0 487.610 5.210 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)c1C#N ZINC000002749747 554325855 /nfs/dbraw/zinc/32/58/55/554325855.db2.gz YUXODYYKQJQXMI-UHFFFAOYSA-N 0 0 466.393 7.265 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000002751506 554326652 /nfs/dbraw/zinc/32/66/52/554326652.db2.gz GMOFKVXDAWNDNN-UHFFFAOYSA-N 0 0 453.719 6.144 50 30 JKEARN CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc3ccccc32)NC1=O ZINC000002752716 554327136 /nfs/dbraw/zinc/32/71/36/554327136.db2.gz JLGSLODWNMJUQL-DEDYPNTBSA-N 0 0 453.361 5.893 50 30 JKEARN CCCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)cc1 ZINC000002753638 554327412 /nfs/dbraw/zinc/32/74/12/554327412.db2.gz RUACQDZKRYKXOK-UHFFFAOYSA-N 0 0 495.648 7.535 50 30 JKEARN CC(C)OC(=O)c1c2c(sc1NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)C[C@H](C)CC2 ZINC000002755948 554328243 /nfs/dbraw/zinc/32/82/43/554328243.db2.gz KBHRUBBPVUAPOW-MRVPVSSYSA-N 0 0 465.387 5.141 50 30 JKEARN CCCCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1OC ZINC000002757182 554328758 /nfs/dbraw/zinc/32/87/58/554328758.db2.gz QDJVGAXSOPDSBI-AREMUKBSSA-N 0 0 472.610 5.687 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC(C)C ZINC000002757600 554329053 /nfs/dbraw/zinc/32/90/53/554329053.db2.gz ZHJORMNPSIMQCL-KMRXNPHXSA-N 0 0 489.612 5.797 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1 ZINC000002757378 554329072 /nfs/dbraw/zinc/32/90/72/554329072.db2.gz MVVANODNUXCWDW-AREMUKBSSA-N 0 0 461.558 5.064 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(Br)s2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002757654 554329162 /nfs/dbraw/zinc/32/91/62/554329162.db2.gz AIGDBNVIISQUOL-HXUWFJFHSA-N 0 0 482.440 5.083 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002757825 554329374 /nfs/dbraw/zinc/32/93/74/554329374.db2.gz PIHPOYKBHVBJPV-NIYFSFCBSA-N 0 0 461.989 6.187 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002757827 554329396 /nfs/dbraw/zinc/32/93/96/554329396.db2.gz PIHPOYKBHVBJPV-AFMDSPMNSA-N 0 0 461.989 6.187 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002757731 554329400 /nfs/dbraw/zinc/32/94/00/554329400.db2.gz CHDLRQNXTGFNAS-CCLHPLFOSA-N 0 0 492.015 6.283 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br ZINC000002758080 554329658 /nfs/dbraw/zinc/32/96/58/554329658.db2.gz AVCPQZCMALYPMU-KOSHJBKYSA-N 0 0 480.402 5.764 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002758285 554329861 /nfs/dbraw/zinc/32/98/61/554329861.db2.gz KUDCXPBHLVJKME-IQGLISFBSA-N 0 0 479.960 5.384 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000002758336 554330331 /nfs/dbraw/zinc/33/03/31/554330331.db2.gz OSYCOFVSIRMMKT-ZDNACQEKSA-N 0 0 495.619 6.552 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2cccs2)c1 ZINC000002758852 554330473 /nfs/dbraw/zinc/33/04/73/554330473.db2.gz KFLWWSXXKLGDLL-NIYFSFCBSA-N 0 0 481.614 5.087 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)s1 ZINC000002758817 554330483 /nfs/dbraw/zinc/33/04/83/554330483.db2.gz ASSLBUKUFWCBLD-AFMDSPMNSA-N 0 0 497.682 5.723 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1c(F)cccc1Cl ZINC000002758805 554330607 /nfs/dbraw/zinc/33/06/07/554330607.db2.gz AQMPEZMRTLAXAR-QKFKETGDSA-N 0 0 475.969 5.092 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000002765334 554333349 /nfs/dbraw/zinc/33/33/49/554333349.db2.gz ORLQMGMNKYAJBA-KOSHJBKYSA-N 0 0 486.033 5.731 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC ZINC000002765643 554333432 /nfs/dbraw/zinc/33/34/32/554333432.db2.gz FINYWJVWWNXNIP-NSYGIPOTSA-N 0 0 493.625 5.613 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccccc2Br)o1 ZINC000002770004 554336090 /nfs/dbraw/zinc/33/60/90/554336090.db2.gz IPFOVZVHOYGXCN-HSZRJFAPSA-N 0 0 486.362 5.152 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002771890 554336753 /nfs/dbraw/zinc/33/67/53/554336753.db2.gz VMBBLJRKDHJQOB-BCHFMIIMSA-N 0 0 496.003 5.672 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(F)cc1 ZINC000002771812 554336859 /nfs/dbraw/zinc/33/68/59/554336859.db2.gz DBSAYPQIWNRFFO-BXKMTCNYSA-N 0 0 469.940 5.030 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F ZINC000002771947 554337128 /nfs/dbraw/zinc/33/71/28/554337128.db2.gz JYAOIVVCGRSAFZ-WXTAPIANSA-N 0 0 479.548 5.158 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1Cl ZINC000002772030 554337164 /nfs/dbraw/zinc/33/71/64/554337164.db2.gz BFWSYKPRSBAJEF-WAIKUNEKSA-N 0 0 472.006 5.343 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000002772082 554337400 /nfs/dbraw/zinc/33/74/00/554337400.db2.gz QWLYVLAVQBSMRL-UPCLLVRISA-N 0 0 475.566 5.169 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000002772095 554337432 /nfs/dbraw/zinc/33/74/32/554337432.db2.gz JVDDQTQUUNKEPX-OPAMFIHVSA-N 0 0 491.531 5.318 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 ZINC000002772110 554337441 /nfs/dbraw/zinc/33/74/41/554337441.db2.gz OCOHEIAFHKWTEI-IDISGSTGSA-N 0 0 475.585 5.327 50 30 JKEARN N#Cc1cccc(Oc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)c1C#N ZINC000002772756 554337808 /nfs/dbraw/zinc/33/78/08/554337808.db2.gz XNTUSTOUNKLIIO-UHFFFAOYSA-N 0 0 451.265 5.569 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000002775373 554338824 /nfs/dbraw/zinc/33/88/24/554338824.db2.gz DLIHXJVNVQFYOR-RNWIMVQKSA-N 0 0 481.592 5.781 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002775749 554339172 /nfs/dbraw/zinc/33/91/72/554339172.db2.gz UDHZHXKJURZATN-CPJSRVTESA-N 0 0 492.597 5.253 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002775857 554339185 /nfs/dbraw/zinc/33/91/85/554339185.db2.gz URKCDUIUQVZMJP-NBGIEHNGSA-N 0 0 465.590 5.484 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002784323 554343470 /nfs/dbraw/zinc/34/34/70/554343470.db2.gz ZMPXKDDDPQKLDF-MUAVYFROSA-N 0 0 495.575 5.376 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002784321 554343487 /nfs/dbraw/zinc/34/34/87/554343487.db2.gz ZMPXKDDDPQKLDF-RNWIMVQKSA-N 0 0 495.575 5.376 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)nc(SCn3cc(Br)cn3)c2C#N)cc1 ZINC000002784995 554343850 /nfs/dbraw/zinc/34/38/50/554343850.db2.gz CHBYFYFPNVRZBP-UHFFFAOYSA-N 0 0 469.286 5.356 50 30 JKEARN CC[C@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Cl)ccc4oc3=O)c2C#N)cc1 ZINC000002789361 554346083 /nfs/dbraw/zinc/34/60/83/554346083.db2.gz MZLHAZKIAHRFAI-AWEZNQCLSA-N 0 0 476.985 7.121 50 30 JKEARN Cc1nn(C[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)c1Br ZINC000002791035 554346461 /nfs/dbraw/zinc/34/64/61/554346461.db2.gz ZRORQEDCVXIJDY-WFASDCNBSA-N 0 0 477.472 5.621 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000002792793 554348281 /nfs/dbraw/zinc/34/82/81/554348281.db2.gz XXUYJCYBONORAW-MWTRTKDXSA-N 0 0 457.617 5.139 50 30 JKEARN COc1ccccc1OCc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 ZINC000002793601 554349190 /nfs/dbraw/zinc/34/91/90/554349190.db2.gz UMHGJOJQLPHDOQ-FQEVSTJZSA-N 0 0 474.626 6.611 50 30 JKEARN CCOc1cc(Br)c(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC ZINC000002807450 554357460 /nfs/dbraw/zinc/35/74/60/554357460.db2.gz DHJPAMKVOHHEKZ-AQWOHROKSA-N 0 0 491.407 5.107 50 30 JKEARN N#Cc1c(-c2ccco2)cc(C(F)(F)F)nc1SCC(=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000002807802 554357791 /nfs/dbraw/zinc/35/77/91/554357791.db2.gz SXLUUQZPTQVSDZ-UHFFFAOYSA-N 0 0 493.335 5.658 50 30 JKEARN CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002814262 554361817 /nfs/dbraw/zinc/36/18/17/554361817.db2.gz QYSOAXZLLYYXIY-UHFFFAOYSA-N 0 0 495.660 5.816 50 30 JKEARN C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC ZINC000002814417 554361901 /nfs/dbraw/zinc/36/19/01/554361901.db2.gz MXSHXPDUJXMSKL-HAVVHWLPSA-N 0 0 485.536 5.235 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000002818733 554363997 /nfs/dbraw/zinc/36/39/97/554363997.db2.gz QSMDJJDFKCLBKY-UHFFFAOYSA-N 0 0 487.552 5.149 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000002820106 554364420 /nfs/dbraw/zinc/36/44/20/554364420.db2.gz VFZJZSMCCIHGTG-QHCPKHFHSA-N 0 0 471.475 5.296 50 30 JKEARN CCOc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)ccc1OCc1ccccc1 ZINC000002822733 554364858 /nfs/dbraw/zinc/36/48/58/554364858.db2.gz FLWGFQGIVDAJIG-JCMHNJIXSA-N 0 0 461.608 6.568 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC ZINC000002825498 554366032 /nfs/dbraw/zinc/36/60/32/554366032.db2.gz BBWCYHNPQPLNKB-HAVVHWLPSA-N 0 0 473.500 5.365 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccccc3Cl)c2c1=O ZINC000002826926 554366640 /nfs/dbraw/zinc/36/66/40/554366640.db2.gz DJOYTTSATFSRNS-UHFFFAOYSA-N 0 0 498.029 5.704 50 30 JKEARN COc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC ZINC000002832078 554368454 /nfs/dbraw/zinc/36/84/54/554368454.db2.gz IQMFTRMOVMSQRM-YMQWWVFYSA-N 0 0 494.591 6.813 50 30 JKEARN COc1cc(Br)cc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1OC ZINC000002833916 554368848 /nfs/dbraw/zinc/36/88/48/554368848.db2.gz AWJOGDFIHPVFJY-DHDCSXOGSA-N 0 0 450.379 5.370 50 30 JKEARN CCCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC ZINC000002840605 554372465 /nfs/dbraw/zinc/37/24/65/554372465.db2.gz ASQONWYMLGDCSV-LJAQVGFWSA-N 0 0 455.554 6.617 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)SC1=S ZINC000002843930 554374930 /nfs/dbraw/zinc/37/49/30/554374930.db2.gz HBVJGDZRQYRVSH-YBFXNURJSA-N 0 0 466.411 5.968 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cc(Br)ccc1F ZINC000002844592 554375103 /nfs/dbraw/zinc/37/51/03/554375103.db2.gz RHLIUDHUUOIWOW-JLCFBVMHSA-N 0 0 488.328 5.262 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000002844989 554375454 /nfs/dbraw/zinc/37/54/54/554375454.db2.gz NFCUSWWLFUQVKX-CUNXSJBXSA-N 0 0 453.538 5.871 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000002844608 554375465 /nfs/dbraw/zinc/37/54/65/554375465.db2.gz SVTDODDXBIIGLB-CCLHPLFOSA-N 0 0 469.537 5.997 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000002845173 554375715 /nfs/dbraw/zinc/37/57/15/554375715.db2.gz KCMRFVOCQGRGHV-HXOBKFHXSA-N 0 0 473.466 5.769 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)c(Cl)c1)sc1c2CCC1 ZINC000002845605 554375729 /nfs/dbraw/zinc/37/57/29/554375729.db2.gz BMRKALXRBOICLD-UHFFFAOYSA-N 0 0 451.400 5.415 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000002845191 554375736 /nfs/dbraw/zinc/37/57/36/554375736.db2.gz UJLJISBNTYLFOK-QMHKHESXSA-N 0 0 473.466 5.769 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3C)c(OC)c2)SC1=S ZINC000002847785 554376631 /nfs/dbraw/zinc/37/66/31/554376631.db2.gz PDJGPFOQILXEBR-XDHOZWIPSA-N 0 0 490.444 5.732 50 30 JKEARN CCOc1ccccc1/C=N/c1ccc(-c2ccc(/N=C/c3ccccc3OCC)c(C)c2)cc1C ZINC000002848950 554377338 /nfs/dbraw/zinc/37/73/38/554377338.db2.gz NNGDBTWHZWHSRW-WXGDAXOSSA-N 0 0 476.620 8.269 50 30 JKEARN Clc1cccc(/C=N/c2ccc(-c3ccc(/N=C/c4cccc(Cl)c4Cl)cc3)cc2)c1Cl ZINC000002848845 554377383 /nfs/dbraw/zinc/37/73/83/554377383.db2.gz FQIIYPIKKLGGRW-IHXWQEJPSA-N 0 0 498.240 9.468 50 30 JKEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000002850147 554377925 /nfs/dbraw/zinc/37/79/25/554377925.db2.gz UYYHHVSNLGYRSD-FYHAJLKWSA-N 0 0 478.456 5.238 50 30 JKEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000002850149 554377973 /nfs/dbraw/zinc/37/79/73/554377973.db2.gz UYYHHVSNLGYRSD-JZCUADNKSA-N 0 0 478.456 5.238 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3c(Cl)cccc3Cl)c(OCC)c2)SC1=S ZINC000002856456 554383070 /nfs/dbraw/zinc/38/30/70/554383070.db2.gz KCPCKCKGYKQUGV-UDWIEESQSA-N 0 0 480.438 6.358 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3cccc(C)c3)c(OCC)c2)SC1=S ZINC000002856629 554383182 /nfs/dbraw/zinc/38/31/82/554383182.db2.gz AHIHMWUYCQGMII-DEDYPNTBSA-N 0 0 460.020 6.013 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1cccc(C)c1 ZINC000002856909 554383755 /nfs/dbraw/zinc/38/37/55/554383755.db2.gz SNZIGIXXHWXMEQ-UHFFFAOYSA-N 0 0 467.809 6.131 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1cc(Br)ccc1O ZINC000002858044 554384702 /nfs/dbraw/zinc/38/47/02/554384702.db2.gz GTYLUYOLPBCKGC-UHFFFAOYSA-N 0 0 491.436 5.052 50 30 JKEARN C=CCn1c(CCNC(=O)c2cccc(C)c2)nnc1SCc1ccc(Cl)cc1Cl ZINC000002859253 554385566 /nfs/dbraw/zinc/38/55/66/554385566.db2.gz JJJPTHQCANPRBW-UHFFFAOYSA-N 0 0 461.418 5.344 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1cccc(C)c1 ZINC000002860433 554386704 /nfs/dbraw/zinc/38/67/04/554386704.db2.gz TUOGAVVJMCSWOY-SFHVURJKSA-N 0 0 493.702 6.088 50 30 JKEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 ZINC000002860904 554387642 /nfs/dbraw/zinc/38/76/42/554387642.db2.gz GHRKTVVOUIYBGS-OAHLLOKOSA-N 0 0 497.418 5.609 50 30 JKEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 ZINC000002860903 554387651 /nfs/dbraw/zinc/38/76/51/554387651.db2.gz GHRKTVVOUIYBGS-HNNXBMFYSA-N 0 0 497.418 5.609 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)c1 ZINC000002862426 554389292 /nfs/dbraw/zinc/38/92/92/554389292.db2.gz AUYNSQXZHKSQJW-RUZDIDTESA-N 0 0 455.485 5.551 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc2c(c1)OCO2 ZINC000002863739 554390265 /nfs/dbraw/zinc/39/02/65/554390265.db2.gz COPCYPGVTFLAIM-UHFFFAOYSA-N 0 0 487.571 6.445 50 30 JKEARN CCCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)c1 ZINC000002865375 554391261 /nfs/dbraw/zinc/39/12/61/554391261.db2.gz ZANVEJLDDLRTGT-QFIPXVFZSA-N 0 0 480.395 6.948 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1F ZINC000002881178 554403185 /nfs/dbraw/zinc/40/31/85/554403185.db2.gz IYRHEBGPWIPMAS-UHFFFAOYSA-N 0 0 461.360 5.072 50 30 JKEARN N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCC2 ZINC000002881694 554403845 /nfs/dbraw/zinc/40/38/45/554403845.db2.gz VQZVYZFBRROXTE-UHFFFAOYSA-N 0 0 462.383 5.802 50 30 JKEARN COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Cl)c1OCc1ccccc1 ZINC000002885049 554406169 /nfs/dbraw/zinc/40/61/69/554406169.db2.gz PNLJFLGRORSHEG-DEOSSOPVSA-N 0 0 462.933 5.282 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCc1ccc2c(c1)OCO2 ZINC000002886695 554406773 /nfs/dbraw/zinc/40/67/73/554406773.db2.gz RHKVNMRWRHLXOW-UHFFFAOYSA-N 0 0 452.532 5.471 50 30 JKEARN CCOc1ccc(NC(=O)CCSc2nc3c(c(CC)c2C#N)C(=O)CC(C)(C)C3)cc1 ZINC000002889149 554407846 /nfs/dbraw/zinc/40/78/46/554407846.db2.gz DWHKXMDMKBTTLE-UHFFFAOYSA-N 0 0 451.592 5.190 50 30 JKEARN COc1cccc(/C=N/c2ccc(-c3ccc(/N=C/c4cccc(OC)c4O)c(C)c3)cc2C)c1O ZINC000002894984 554409303 /nfs/dbraw/zinc/40/93/03/554409303.db2.gz DLAOZBGQQUVDBM-LTTYKRRRSA-N 0 0 480.564 6.900 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc3ccccc32)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000002895373 554409308 /nfs/dbraw/zinc/40/93/08/554409308.db2.gz GAEXBFWTTOVIAG-HYARGMPZSA-N 0 0 461.539 5.401 50 30 JKEARN Brc1cccc(/C=C/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 ZINC000002893041 554409440 /nfs/dbraw/zinc/40/94/40/554409440.db2.gz UWUCTMWARNTCRM-LRDKQWDDSA-N 0 0 453.339 7.826 50 30 JKEARN Fc1c(F)c(Oc2cccc(OC[C@@H]3CO3)c2)c(F)c(F)c1Oc1cccc(OC[C@@H]2CO2)c1 ZINC000002923976 554410933 /nfs/dbraw/zinc/41/09/33/554410933.db2.gz XXKNNDIRQMPHHC-QZTJIDSGSA-N 0 0 478.394 5.383 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1 ZINC000002925538 554410956 /nfs/dbraw/zinc/41/09/56/554410956.db2.gz RYCXKTQRCATCCL-BIUIGEDTSA-N 0 0 484.423 6.697 50 30 JKEARN Cc1nn(CCC#N)c2c1[P@](=O)(Nc1c(Cl)cccc1Cl)N(C)C(c1ccc(F)cc1)=N2 ZINC000003199110 554429966 /nfs/dbraw/zinc/42/99/66/554429966.db2.gz KJFYXLMURPVZQY-YTTGMZPUSA-N 0 0 491.294 5.505 50 30 JKEARN Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1c(Cl)cccc1Cl)N(C)C(c1ccc(F)cc1)=N2 ZINC000003199108 554430004 /nfs/dbraw/zinc/43/00/04/554430004.db2.gz KJFYXLMURPVZQY-JGCGQSQUSA-N 0 0 491.294 5.505 50 30 JKEARN Cc1nn(CCC#N)c2c1[P@](=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccc(F)cc1)=N2 ZINC000003199062 554430006 /nfs/dbraw/zinc/43/00/06/554430006.db2.gz XDKVLYISFNNJFP-UMSFTDKQSA-N 0 0 490.401 5.217 50 30 JKEARN CCCCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(Cl)cc1 ZINC000003222976 554432757 /nfs/dbraw/zinc/43/27/57/554432757.db2.gz QFLLSHAPCXZFJW-UHFFFAOYSA-N 0 0 488.444 6.435 50 30 JKEARN CC(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2sc3c(c2c1=O)CCCC3 ZINC000003222012 554432760 /nfs/dbraw/zinc/43/27/60/554432760.db2.gz YKRKMGZKLRNXLG-UHFFFAOYSA-N 0 0 487.050 5.249 50 30 JKEARN N#Cc1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1 ZINC000003223249 554432781 /nfs/dbraw/zinc/43/27/81/554432781.db2.gz UOTSDQFZSNTDGS-SDNWHVSQSA-N 0 0 482.927 5.259 50 30 JKEARN CCN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1cccc2ccccc21 ZINC000003235542 554434786 /nfs/dbraw/zinc/43/47/86/554434786.db2.gz GMAFKHGLOSVOFM-UHFFFAOYSA-N 0 0 466.562 6.073 50 30 JKEARN CCN(c1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1)C(C)C ZINC000003245797 554436594 /nfs/dbraw/zinc/43/65/94/554436594.db2.gz JMFKZZIIIWGKAL-UHFFFAOYSA-N 0 0 473.598 5.740 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)c2ccc(Cl)cc2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003268404 554439640 /nfs/dbraw/zinc/43/96/40/554439640.db2.gz HLIGERDPOQBNKL-UHFFFAOYSA-N 0 0 456.885 5.934 50 30 JKEARN CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccnc1 ZINC000003273882 554440562 /nfs/dbraw/zinc/44/05/62/554440562.db2.gz QCTQZQFQRQWBNX-UHFFFAOYSA-N 0 0 468.586 5.057 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1 ZINC000003284012 554442982 /nfs/dbraw/zinc/44/29/82/554442982.db2.gz LIKASHHVTBJRTD-UHFFFAOYSA-N 0 0 454.454 5.106 50 30 JKEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1ccc(-c3nc4ccccc4s3)s1)CCCC2 ZINC000003292347 554445030 /nfs/dbraw/zinc/44/50/30/554445030.db2.gz PRHDJPWZQRPJQU-UHFFFAOYSA-N 0 0 479.608 5.632 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)sc2c1CCCCC2 ZINC000003294889 554445790 /nfs/dbraw/zinc/44/57/90/554445790.db2.gz TZPPBBVRKHRMHG-UHFFFAOYSA-N 0 0 457.766 5.644 50 30 JKEARN Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Cl ZINC000003321418 554450964 /nfs/dbraw/zinc/45/09/64/554450964.db2.gz YNEVFEYQBQEPPL-HNNXBMFYSA-N 0 0 492.069 6.698 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1oc3ccccc3c1CSCc1ccccc1)CCCC2 ZINC000003325474 554451804 /nfs/dbraw/zinc/45/18/04/554451804.db2.gz VTHQKQZQGIWSBL-UHFFFAOYSA-N 0 0 458.608 6.930 50 30 JKEARN N#Cc1ccc(CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 ZINC000003353967 554457211 /nfs/dbraw/zinc/45/72/11/554457211.db2.gz UKHJTPGSEQOIKF-UHFFFAOYSA-N 0 0 453.409 6.377 50 30 JKEARN Cc1ccc(-c2oc(NC(=O)COc3ncnc4ccccc43)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000003359127 554457919 /nfs/dbraw/zinc/45/79/19/554457919.db2.gz ZPIYHHXINHBEGR-UHFFFAOYSA-N 0 0 474.520 6.063 50 30 JKEARN COc1ccc(/C=C2/N=C(SCc3ccc(C#N)cc3)N(c3ccc(OC(F)F)cc3)C2=O)cc1 ZINC000003364998 554459181 /nfs/dbraw/zinc/45/91/81/554459181.db2.gz PEDAVVWLJQMPFF-OEAKJJBVSA-N 0 0 491.519 5.845 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C(C)C)cc1 ZINC000003398634 554461586 /nfs/dbraw/zinc/46/15/86/554461586.db2.gz MLJBCSXCFCTBHQ-UHFFFAOYSA-N 0 0 467.620 5.077 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)sc2C1 ZINC000003441089 554464314 /nfs/dbraw/zinc/46/43/14/554464314.db2.gz QTSABOGDZFUMPS-OAHLLOKOSA-N 0 0 492.984 5.424 50 30 JKEARN N#Cc1cccc(NC(=O)COC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)c1 ZINC000003476408 554465527 /nfs/dbraw/zinc/46/55/27/554465527.db2.gz LVNUJXQGGPYEFF-UHFFFAOYSA-N 0 0 455.297 5.240 50 30 JKEARN CCCCOC(=O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)C3CCN4CC3)o2)cc1 ZINC000003662642 554469903 /nfs/dbraw/zinc/46/99/03/554469903.db2.gz XSZGQWGYNQNGMB-LQKURTRISA-N 0 0 459.571 6.285 50 30 JKEARN COc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4N[C@]32c2ccccc2)cc1 ZINC000003772526 554470548 /nfs/dbraw/zinc/47/05/48/554470548.db2.gz ZSIJEJZHEYXYCA-PMERELPUSA-N 0 0 473.532 5.413 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000003772460 554470559 /nfs/dbraw/zinc/47/05/59/554470559.db2.gz DKWYRTKFVLCLQK-HHHXNRCGSA-N 0 0 462.590 6.037 50 30 JKEARN C[C@H](/N=C1/S/C(=C2\Sc3ccccc3N2C)C(=O)N1CCc1ccccc1)c1ccccc1 ZINC000004089356 554472616 /nfs/dbraw/zinc/47/26/16/554472616.db2.gz UHAOVPMVIBWNMA-BSQYVEGKSA-N 0 0 471.651 6.333 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)cc1 ZINC000004089346 554472637 /nfs/dbraw/zinc/47/26/37/554472637.db2.gz FCRNKJVTOGUOID-SCMILFJUSA-N 0 0 473.623 5.912 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccc(Cl)cc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000004793379 554480325 /nfs/dbraw/zinc/48/03/25/554480325.db2.gz XNKWDUFXMCJJTE-FQEVSTJZSA-N 0 0 463.990 6.001 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4cccc(C)c4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004793328 554480461 /nfs/dbraw/zinc/48/04/61/554480461.db2.gz HHAMSMGNIABUBM-JOCHJYFZSA-N 0 0 471.626 6.292 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4cccc(Cl)c4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000004793491 554480683 /nfs/dbraw/zinc/48/06/83/554480683.db2.gz KIPHPMQCAGODCP-FQEVSTJZSA-N 0 0 463.990 5.589 50 30 JKEARN CCCCCOc1ccc(Br)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N ZINC000005403133 554490382 /nfs/dbraw/zinc/49/03/82/554490382.db2.gz VKCFNNDQRCLBME-UHFFFAOYSA-N 0 0 478.350 5.338 50 30 JKEARN O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)CCC/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000005891969 554495400 /nfs/dbraw/zinc/49/54/00/554495400.db2.gz CFPVWXYVGJLKGF-USBDYYCYSA-N 0 0 486.611 8.065 50 30 JKEARN CC1=Nc2nc3ccccc3n2[C@@H](c2ccc(I)cc2)C1C(=O)c1ccccc1 ZINC000005918274 554495778 /nfs/dbraw/zinc/49/57/78/554495778.db2.gz TWMNOTRKQHNATQ-QFIPXVFZSA-N 0 0 491.332 5.813 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000005918228 554495798 /nfs/dbraw/zinc/49/57/98/554495798.db2.gz ULOHJNTYUAHSON-MMTVBGGISA-N 0 0 496.538 5.555 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000005919143 554495958 /nfs/dbraw/zinc/49/59/58/554495958.db2.gz VKJSTUYDRBXHQD-CRICUBBOSA-N 0 0 473.525 5.170 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000005918744 554496030 /nfs/dbraw/zinc/49/60/30/554496030.db2.gz RDFDYWZONGASSH-WINIVTDRSA-N 0 0 498.579 5.362 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000005919137 554496126 /nfs/dbraw/zinc/49/61/26/554496126.db2.gz VKJSTUYDRBXHQD-SSOJOUAXSA-N 0 0 473.525 5.170 50 30 JKEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)c(C)c1 ZINC000006023456 554500204 /nfs/dbraw/zinc/50/02/04/554500204.db2.gz QKUWJBAWCGOFOI-QCWLDUFUSA-N 0 0 472.610 5.971 50 30 JKEARN CCOC(=O)C(Sc1nc(-c2ccc(OCC)cc2)cc(-c2ccccc2)c1C#N)C(=O)OCC ZINC000006090078 554504663 /nfs/dbraw/zinc/50/46/63/554504663.db2.gz NJSBZQWARCLLNK-UHFFFAOYSA-N 0 0 490.581 5.273 50 30 JKEARN N#Cc1c(SCCS(=O)(=O)Cc2ccccc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000006101746 554505334 /nfs/dbraw/zinc/50/53/34/554505334.db2.gz PXBUACQIZYIOPE-UHFFFAOYSA-N 0 0 476.648 6.056 50 30 JKEARN CCOc1ccc2nc(NC(=O)CSc3nc4ccc(OCC)cc4cc3C#N)sc2c1 ZINC000006134257 554506219 /nfs/dbraw/zinc/50/62/19/554506219.db2.gz OMGITTTZRDNHBU-UHFFFAOYSA-N 0 0 464.572 5.244 50 30 JKEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006143653 554509148 /nfs/dbraw/zinc/50/91/48/554509148.db2.gz DTBJOKMPLGEHEC-HSZRJFAPSA-N 0 0 499.636 5.828 50 30 JKEARN N#Cc1c(-c2ccccc2Cl)cc(-c2ccc(Cl)cc2)nc1SCc1ccc(F)cc1 ZINC000006144380 554510293 /nfs/dbraw/zinc/51/02/93/554510293.db2.gz GADRFIDWKAEDGB-UHFFFAOYSA-N 0 0 465.380 8.025 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000006196539 554518891 /nfs/dbraw/zinc/51/88/91/554518891.db2.gz LKEAAAZPVPTALR-AREMUKBSSA-N 0 0 490.600 5.345 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=NS(=O)(=O)c1ccc(F)cc1)c1ccccc1)CCCC2 ZINC000006228277 554520369 /nfs/dbraw/zinc/52/03/69/554520369.db2.gz KQOBSJBFENAZIA-UHFFFAOYSA-N 0 0 486.590 5.190 50 30 JKEARN Cc1ccc(Cl)cc1-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 ZINC000006280923 554525003 /nfs/dbraw/zinc/52/50/03/554525003.db2.gz DPNJQHJYWNLWMV-JVWAILMASA-N 0 0 489.967 5.120 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000006298984 554529049 /nfs/dbraw/zinc/52/90/49/554529049.db2.gz RWWILOJBMLJPCW-WXTAPIANSA-N 0 0 482.580 5.481 50 30 JKEARN CN(C)c1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCCC3)cc1 ZINC000006393420 554533205 /nfs/dbraw/zinc/53/32/05/554533205.db2.gz DFWIEYMLVUARBW-UHFFFAOYSA-N 0 0 462.541 5.428 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2C)cc1OC ZINC000006444562 554538607 /nfs/dbraw/zinc/53/86/07/554538607.db2.gz VSQCTXDQCRFSQZ-KMRXNPHXSA-N 0 0 489.612 5.573 50 30 JKEARN N#Cc1c(SCC(=O)NCc2ccc(Cl)c(Cl)c2)nc2c(c1C(F)(F)F)CCCC2 ZINC000006456746 554541256 /nfs/dbraw/zinc/54/12/56/554541256.db2.gz ASMOSEQJXNPFMO-UHFFFAOYSA-N 0 0 474.335 5.566 50 30 JKEARN Clc1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)cc1 ZINC000006473854 554543678 /nfs/dbraw/zinc/54/36/78/554543678.db2.gz WAKGUYGRUHVALM-WPWMEQJKSA-N 0 0 473.968 5.965 50 30 JKEARN Clc1cc2c(cc1CN=Nc1nc(Nc3ccccc3)nc(Nc3ccccc3)n1)OCO2 ZINC000006473803 554543705 /nfs/dbraw/zinc/54/37/05/554543705.db2.gz ACOJJOZHXJUINP-DHRITJCHSA-N 0 0 459.897 5.187 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000006473923 554543869 /nfs/dbraw/zinc/54/38/69/554543869.db2.gz DBKGBOJNKQGJII-CJAUYULYSA-N 0 0 450.460 6.565 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000006474003 554543872 /nfs/dbraw/zinc/54/38/72/554543872.db2.gz DBKGBOJNKQGJII-BVZFJXPGSA-N 0 0 450.460 6.565 50 30 JKEARN CCOC(=O)SC1=N/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)S1 ZINC000006491986 554546317 /nfs/dbraw/zinc/54/63/17/554546317.db2.gz BEVFNBSBFIDZCU-WJDWOHSUSA-N 0 0 478.389 5.888 50 30 JKEARN CCN(CC)c1nc(N=NCc2cccc3ccccc32)nc(Nc2ccc(C)c(Cl)c2)n1 ZINC000006512265 554548699 /nfs/dbraw/zinc/54/86/99/554548699.db2.gz ZMVKYRSJAABQPE-JVWAILMASA-N 0 0 459.985 6.022 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000006600445 554555213 /nfs/dbraw/zinc/55/52/13/554555213.db2.gz QBIRYTNBOVFCNG-UHFFFAOYSA-N 0 0 481.633 5.513 50 30 JKEARN O=C(Nc1cccc(/N=C/c2cc(Br)ccc2O)c1)c1cccc(Br)c1 ZINC000006974415 554562860 /nfs/dbraw/zinc/56/28/60/554562860.db2.gz DFFYOLSZGCBAGM-FSJBWODESA-N 0 0 474.152 5.920 50 30 JKEARN CCCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OC1CC[N+](C)(C)CC1 ZINC000008214653 554564110 /nfs/dbraw/zinc/56/41/10/554564110.db2.gz SZFPYBIJACMNJV-UHFFFAOYSA-O 0 0 462.676 7.620 50 30 investigational JKEARN CCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC)cc2)cc1 ZINC000008383553 554566522 /nfs/dbraw/zinc/56/65/22/554566522.db2.gz DJMLTASXHIZBGN-VXKWHMMOSA-N 0 0 498.616 6.133 50 30 JKEARN CCCCCCCC(=O)Oc1ccc(Sc2ccc(OC(=O)CCCCCCC)cc2)cc1 ZINC000008383710 554566922 /nfs/dbraw/zinc/56/69/22/554566922.db2.gz YZHWXVWNIXXTTO-UHFFFAOYSA-N 0 0 470.675 8.370 50 30 JKEARN Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000008383879 554567039 /nfs/dbraw/zinc/56/70/39/554567039.db2.gz CKMRVKNPWCFQLU-HVSIYQNKSA-N 0 0 468.582 6.195 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000008383911 554567359 /nfs/dbraw/zinc/56/73/59/554567359.db2.gz FUIBZUNBGGTVCK-UZTOHYMASA-N 0 0 499.563 5.417 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000008385119 554568188 /nfs/dbraw/zinc/56/81/88/554568188.db2.gz CHZALJYYBBNSSZ-IIPXAIGGSA-N 0 0 466.390 5.291 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccccc1Br ZINC000008385147 554568209 /nfs/dbraw/zinc/56/82/09/554568209.db2.gz UWZQLHCMEDQFIY-IPQBESIJSA-N 0 0 472.408 5.212 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1c(C)cccc1C ZINC000008385268 554568500 /nfs/dbraw/zinc/56/85/00/554568500.db2.gz JORWZRLJRCGSHI-MREAJMJESA-N 0 0 495.954 6.122 50 30 JKEARN O=C(C1=C(O)/C(=N\c2ccc(Br)cn2)O[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008385425 554568714 /nfs/dbraw/zinc/56/87/14/554568714.db2.gz AEPMOLBNFYIQFB-PCOHFRABSA-N 0 0 498.264 5.388 50 30 JKEARN N#Cc1c(SCc2cccc(Br)c2)nc(-c2cccs2)cc1C(F)(F)F ZINC000008386057 554569185 /nfs/dbraw/zinc/56/91/85/554569185.db2.gz BBEGBWBZYANSGX-UHFFFAOYSA-N 0 0 455.324 6.755 50 30 JKEARN CCOc1ccc(C2=C(/C=N/c3ccc(Cl)cc3)[C@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000008386698 554569638 /nfs/dbraw/zinc/56/96/38/554569638.db2.gz SVEDMVZJEFUOIO-XIOXGIFKSA-N 0 0 465.980 8.077 50 30 JKEARN CC[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O ZINC000008396034 554570776 /nfs/dbraw/zinc/57/07/76/554570776.db2.gz ZOUPDVLBBSWPDY-CMPFEXHJSA-N 0 0 485.609 6.380 50 30 JKEARN C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000008396155 554571015 /nfs/dbraw/zinc/57/10/15/554571015.db2.gz VKXLNHGGQUCVNS-OEAKJJBVSA-N 0 0 462.571 5.709 50 30 JKEARN CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1 ZINC000008397239 554572188 /nfs/dbraw/zinc/57/21/88/554572188.db2.gz RRSKMSANYZGFTF-MOSHPQCFSA-N 0 0 464.499 5.432 50 30 aggregator JKEARN COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1COc1c(Cl)cc(Cl)cc1Cl ZINC000008398326 554573244 /nfs/dbraw/zinc/57/32/44/554573244.db2.gz HXMOSPWXCAACLG-KRXBUXKQSA-N 0 0 465.735 7.270 50 30 JKEARN O=C1N/C(=N\c2ccccc2C(F)(F)F)S/C1=C1/c2ccccc2N(Cc2ccccc2)C1=O ZINC000008398308 554573301 /nfs/dbraw/zinc/57/33/01/554573301.db2.gz XEMDDQBBWIHSBL-MRCUWXFGSA-N 0 0 479.483 5.514 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 ZINC000008398589 554573527 /nfs/dbraw/zinc/57/35/27/554573527.db2.gz NTIFCVKMZOGYNE-UHFFFAOYSA-N 0 0 456.656 5.485 50 30 JKEARN N#Cc1ccc(/C=N/N=C2\SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)cc1 ZINC000008399182 554574192 /nfs/dbraw/zinc/57/41/92/554574192.db2.gz VETKEVSSQOGFOI-NKNQJUAYSA-N 0 0 484.588 6.962 50 30 JKEARN Cc1ccccc1[C@@H]1c2ccccc2OC(c2cccs2)C1=CN=Nc1nc2ccccc2s1 ZINC000008400105 554575272 /nfs/dbraw/zinc/57/52/72/554575272.db2.gz WHXOZAICZNQWRH-MKFKGKHESA-N 0 0 479.630 7.700 50 30 JKEARN COc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2)cc1NC(C)=O ZINC000008400114 554575288 /nfs/dbraw/zinc/57/52/88/554575288.db2.gz PWFGMRLPVJIPAH-VMCVTNGESA-N 0 0 474.560 6.992 50 30 JKEARN CCCCCCCn1c2ccccc2nc1/N=C/c1c2c(cc(C(C)(C)C)c1O)oc1c2CCCC1 ZINC000008400288 554575497 /nfs/dbraw/zinc/57/54/97/554575497.db2.gz SERIRDGCAPIVKX-UZWMFBFFSA-N 0 0 485.672 8.385 50 30 JKEARN CC(C)Oc1ccc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000008407600 554576898 /nfs/dbraw/zinc/57/68/98/554576898.db2.gz ZAINKZDLZHRJMC-YWQSIKCOSA-N 0 0 493.426 7.045 50 30 JKEARN CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000008407078 554576935 /nfs/dbraw/zinc/57/69/35/554576935.db2.gz JJYWGXPTOSJDRT-KFLOGIKRSA-N 0 0 458.539 5.437 50 30 JKEARN O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000008408158 554577339 /nfs/dbraw/zinc/57/73/39/554577339.db2.gz QQMFREJKLIYYHY-FUQOYWQNSA-N 0 0 481.533 6.659 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008413379 554577873 /nfs/dbraw/zinc/57/78/73/554577873.db2.gz FGOTVVMDZWEIOF-AREMUKBSSA-N 0 0 472.633 5.479 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008413096 554577881 /nfs/dbraw/zinc/57/78/81/554577881.db2.gz YZWZFGHCPDGUBD-HSZRJFAPSA-N 0 0 473.598 5.548 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008413611 554578043 /nfs/dbraw/zinc/57/80/43/554578043.db2.gz KNWTVQAZCYDKGG-HHHXNRCGSA-N 0 0 479.580 6.117 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000008413905 554578048 /nfs/dbraw/zinc/57/80/48/554578048.db2.gz ZCXXZPUHCVRVDO-NRFANRHFSA-N 0 0 494.414 5.665 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc2ccccc2c1 ZINC000008413818 554578090 /nfs/dbraw/zinc/57/80/90/554578090.db2.gz NBYKFDUOCXCZBY-UHFFFAOYSA-N 0 0 471.585 7.171 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008413608 554578102 /nfs/dbraw/zinc/57/81/02/554578102.db2.gz KNWTVQAZCYDKGG-MHZLTWQESA-N 0 0 479.580 6.117 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000008414000 554578109 /nfs/dbraw/zinc/57/81/09/554578109.db2.gz ICIXDNZMXFFNDM-MHZLTWQESA-N 0 0 465.553 5.789 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000008415218 554578552 /nfs/dbraw/zinc/57/85/52/554578552.db2.gz GETNRMBLIVDPIT-MMTVBGGISA-N 0 0 496.538 5.555 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000008415170 554578607 /nfs/dbraw/zinc/57/86/07/554578607.db2.gz FDERFNJBMMJLSN-QFIPXVFZSA-N 0 0 482.527 5.225 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008415226 554578610 /nfs/dbraw/zinc/57/86/10/554578610.db2.gz GETNRMBLIVDPIT-PIIWDFAUSA-N 0 0 496.538 5.555 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008415112 554578621 /nfs/dbraw/zinc/57/86/21/554578621.db2.gz RQNSVZZHFSLKDL-JOCHJYFZSA-N 0 0 488.937 6.602 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008415461 554578714 /nfs/dbraw/zinc/57/87/14/554578714.db2.gz PXHCHIKOQWHYOY-BCHFMIIMSA-N 0 0 471.507 5.360 50 30 JKEARN CC[C@H](Sc1nc2c(cc1C#N)C[C@@H](c1ccccc1)CC2)C(=O)N[C@H](C)c1ccccc1 ZINC000008416641 554579141 /nfs/dbraw/zinc/57/91/41/554579141.db2.gz BFLDGAJMHYNYMQ-GSPPDTAYSA-N 0 0 455.627 5.974 50 30 JKEARN CCCCCCCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425697 554580453 /nfs/dbraw/zinc/58/04/53/554580453.db2.gz OZCLSCQTJRGEPV-UHFFFAOYSA-N 0 0 484.666 5.319 50 30 JKEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000008426099 554581142 /nfs/dbraw/zinc/58/11/42/554581142.db2.gz DLRBKQUNOJIWAF-BOPFTXTBSA-N 0 0 497.399 5.961 50 30 JKEARN C=CCSc1nnc(Cn2c(-c3cccs3)nc(-c3ccccc3)c2-c2ccccc2)n1C ZINC000008426427 554581373 /nfs/dbraw/zinc/58/13/73/554581373.db2.gz RZRWURKDEJBNTD-UHFFFAOYSA-N 0 0 469.639 6.401 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000008426301 554581393 /nfs/dbraw/zinc/58/13/93/554581393.db2.gz PXZVNRGCJCIWNG-QFIPXVFZSA-N 0 0 452.337 5.814 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 ZINC000008426679 554581817 /nfs/dbraw/zinc/58/18/17/554581817.db2.gz IOQLXOYQKQLWLM-PNJMJVHGSA-N 0 0 477.561 5.037 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 ZINC000008426779 554582019 /nfs/dbraw/zinc/58/20/19/554582019.db2.gz KBSWBBDWSWSRAV-CSGLMTGXSA-N 0 0 473.598 5.473 50 30 JKEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000008426781 554582062 /nfs/dbraw/zinc/58/20/62/554582062.db2.gz YXIPIWUNKAIHBQ-SBGXGKRISA-N 0 0 477.561 5.037 50 30 JKEARN Cn1c2ccccc2nc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000008426950 554582245 /nfs/dbraw/zinc/58/22/45/554582245.db2.gz KCIUHVLTJZAWEK-UHFFFAOYSA-N 0 0 493.223 5.251 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Br ZINC000008427331 554582472 /nfs/dbraw/zinc/58/24/72/554582472.db2.gz PIIQUNLUHQQGEO-UBFVSLLYSA-N 0 0 480.365 5.733 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1F ZINC000008427314 554582506 /nfs/dbraw/zinc/58/25/06/554582506.db2.gz UDQCMSWIODIZQQ-NBKNYSPXSA-N 0 0 477.583 6.013 50 30 JKEARN COc1ccc(NC(=O)ON=C(C)/C(C)=N\OC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl ZINC000008427461 554582655 /nfs/dbraw/zinc/58/26/55/554582655.db2.gz RZHGMKKDBOVNRW-RSKRUZOQSA-N 0 0 483.308 5.560 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000008427338 554582733 /nfs/dbraw/zinc/58/27/33/554582733.db2.gz IUNQXVQUJSHZRD-SDHSZQHLSA-N 0 0 453.904 5.763 50 30 JKEARN N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000008427625 554582940 /nfs/dbraw/zinc/58/29/40/554582940.db2.gz VEISIHCUWFVATK-UHFFFAOYSA-N 0 0 461.675 5.598 50 30 JKEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCCC2)n1 ZINC000008427570 554582946 /nfs/dbraw/zinc/58/29/46/554582946.db2.gz XKNZPCFRWLJJBZ-WGOQTCKBSA-N 0 0 485.552 5.140 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC ZINC000008430252 554583215 /nfs/dbraw/zinc/58/32/15/554583215.db2.gz QWSRVXWVOFAYEI-SMSORMJASA-N 0 0 468.597 6.772 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(O)c2)cc1OC ZINC000008430525 554583633 /nfs/dbraw/zinc/58/36/33/554583633.db2.gz JCYUUSSACXFAGP-GDJIYFAZSA-N 0 0 456.542 5.779 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(C)cc3c2=O)cc1 ZINC000008430497 554583637 /nfs/dbraw/zinc/58/36/37/554583637.db2.gz UXOGKCZHIMRWFU-AFJIDDCJSA-N 0 0 462.549 6.389 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)cc1 ZINC000008430550 554583641 /nfs/dbraw/zinc/58/36/41/554583641.db2.gz DMOJISMKYCBSGH-SOKVYYICSA-N 0 0 458.945 6.357 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1c1ccccc1CC ZINC000008430558 554583660 /nfs/dbraw/zinc/58/36/60/554583660.db2.gz UKUQFOVGPGVFPM-BPSSYDKFSA-N 0 0 473.554 6.677 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(C)cc3c2=O)cc1 ZINC000008430495 554583664 /nfs/dbraw/zinc/58/36/64/554583664.db2.gz UXOGKCZHIMRWFU-ACSYHNTCSA-N 0 0 462.549 6.389 50 30 JKEARN CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000008431037 554584132 /nfs/dbraw/zinc/58/41/32/554584132.db2.gz QHCIPKLQKHCWLT-NDEPHWFRSA-N 0 0 466.581 6.542 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(sc3nc(N/N=C/c4ccccc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000008431852 554585039 /nfs/dbraw/zinc/58/50/39/554585039.db2.gz FPRHXMMPPWQUSZ-XTFCHBONSA-N 0 0 456.615 6.044 50 30 JKEARN CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)cc1 ZINC000008431857 554585078 /nfs/dbraw/zinc/58/50/78/554585078.db2.gz ZXMKACKUCWUVQA-PJLCQNFYSA-N 0 0 499.684 6.110 50 30 JKEARN N#Cc1c(NC(=O)CCSCCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2 ZINC000008432218 554585312 /nfs/dbraw/zinc/58/53/12/554585312.db2.gz AWKMAOUVPXEBOA-UHFFFAOYSA-N 0 0 498.699 5.401 50 30 JKEARN C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)cc1OCC ZINC000008432723 554586217 /nfs/dbraw/zinc/58/62/17/554586217.db2.gz TYKZFOMOTCGBHO-XDHOZWIPSA-N 0 0 455.352 5.527 50 30 JKEARN Cc1ccc(S(=O)(=O)NC2=CC(=Nc3cccc4ccccc43)C(=O)c3ccccc32)c(C)c1 ZINC000008436956 554587991 /nfs/dbraw/zinc/58/79/91/554587991.db2.gz AZZIOWWPTZKZJA-QCWLDUFUSA-N 0 0 466.562 5.827 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3C)C3=C2C(=O)CCC3)cc1 ZINC000008437699 554588643 /nfs/dbraw/zinc/58/86/43/554588643.db2.gz BTYNKSHNIIAMRO-HHHXNRCGSA-N 0 0 494.660 6.689 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)c(Br)cc1OCC#N ZINC000008437959 554588818 /nfs/dbraw/zinc/58/88/18/554588818.db2.gz PXVCIGFZDBSRSZ-HSZRJFAPSA-N 0 0 496.336 5.660 50 30 JKEARN CCOc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(C3CCCCC3)C2=O)c2ccccc12 ZINC000008438045 554589013 /nfs/dbraw/zinc/58/90/13/554589013.db2.gz ZFFGUDOEOHNKSC-FHANCIAUSA-N 0 0 484.665 7.738 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(OCc3ccc(C)cc3)cc2)C1=O ZINC000008438477 554589746 /nfs/dbraw/zinc/58/97/46/554589746.db2.gz DOTZBZBTKFQKFN-ITYLOYPMSA-N 0 0 499.632 6.680 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2C)cc1 ZINC000008438925 554590135 /nfs/dbraw/zinc/59/01/35/554590135.db2.gz XMBIORMHWAFNCX-FFWUMEPTSA-N 0 0 479.385 5.803 50 30 JKEARN Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc3C2=O)cc1 ZINC000008439133 554590475 /nfs/dbraw/zinc/59/04/75/554590475.db2.gz QIXQPNNJVUITPP-SLEBQGDGSA-N 0 0 461.608 5.971 50 30 JKEARN CC(C)(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1 ZINC000008439990 554591090 /nfs/dbraw/zinc/59/10/90/554591090.db2.gz OLMLJFBXZUAUIL-UHFFFAOYSA-N 0 0 477.633 7.316 50 30 JKEARN N#Cc1c2nc3ccccc3n2c(N)c(C#N)c1-c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000008442371 554591875 /nfs/dbraw/zinc/59/18/75/554591875.db2.gz FUYUHYOBHQSZMC-UHFFFAOYSA-N 0 0 484.346 6.366 50 30 JKEARN Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(Br)cc2)C12CCC(C)CC2 ZINC000008442349 554591948 /nfs/dbraw/zinc/59/19/48/554591948.db2.gz SSZAQAAWSSBPKP-UHFFFAOYSA-N 0 0 456.453 6.440 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc1OCC ZINC000008443807 554593313 /nfs/dbraw/zinc/59/33/13/554593313.db2.gz ZBJBCSJTVONKMX-ZDLGFXPLSA-N 0 0 464.871 6.128 50 30 JKEARN CCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 ZINC000008444068 554593469 /nfs/dbraw/zinc/59/34/69/554593469.db2.gz WIJPZTBAKJNEFB-WRONEBCDSA-N 0 0 454.570 6.464 50 30 JKEARN CCOc1cc(/C=C2\CC/C(=C\c3ccc(OC(C)=O)c(OCC)c3)C2=O)ccc1OC(C)=O ZINC000008444039 554593474 /nfs/dbraw/zinc/59/34/74/554593474.db2.gz PKJZHACKFCBGGQ-JFMUQQRKSA-N 0 0 464.514 5.165 50 30 JKEARN CCc1ccc(OC[C@H](O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000008444040 554593477 /nfs/dbraw/zinc/59/34/77/554593477.db2.gz PINGXXDSSHANCA-DEOSSOPVSA-N 0 0 466.606 6.382 50 30 JKEARN Cc1ccc2occ([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3ccccc3Cl)C4)c(=O)c2c1 ZINC000008444230 554593622 /nfs/dbraw/zinc/59/36/22/554593622.db2.gz GTIJUYRURIFXCS-UULLZXFKSA-N 0 0 482.967 6.734 50 30 biogenic,in-vitro JKEARN O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1coc3ccccc3c1=O)Nc1ccccc1N2 ZINC000008444232 554593812 /nfs/dbraw/zinc/59/38/12/554593812.db2.gz BLAJZVJXURSIER-RKOGDMNLSA-N 0 0 468.940 6.426 50 30 JKEARN CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2 ZINC000008444245 554593861 /nfs/dbraw/zinc/59/38/61/554593861.db2.gz SHUGUJZESGPCLW-XDBZFTIUSA-N 0 0 458.989 7.107 50 30 biogenic,in-vitro JKEARN Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c1C ZINC000008445804 554595244 /nfs/dbraw/zinc/59/52/44/554595244.db2.gz LKLSOXLOXUZVJI-UHFFFAOYSA-N 0 0 484.024 7.288 50 30 JKEARN N#Cc1cc(Oc2ccc(-c3cnc4ccccc4n3)cc2)c(-n2nnc3ccccc32)cc1C#N ZINC000008450253 554596389 /nfs/dbraw/zinc/59/63/89/554596389.db2.gz WCLLEIROPGQJBW-UHFFFAOYSA-N 0 0 465.476 5.566 50 30 JKEARN O=c1c(C=[NH+]Cc2cccc(C(F)(F)F)c2)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000008450402 554596448 /nfs/dbraw/zinc/59/64/48/554596448.db2.gz VKGDEASETKAAFZ-WKULSOCRSA-N 0 0 478.499 6.080 50 30 JKEARN CN1C(=O)/C(=C/c2cn(CCOc3ccccc3F)c3ccccc23)S/C1=N\c1ccccc1 ZINC000008450479 554596458 /nfs/dbraw/zinc/59/64/58/554596458.db2.gz NXLMTGLUNYLOQZ-WAMJVRJTSA-N 0 0 471.557 6.093 50 30 JKEARN COc1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccccc4)N(CC(C)C)C3=O)c2C)cc1 ZINC000008450441 554596479 /nfs/dbraw/zinc/59/64/79/554596479.db2.gz XAYNFWLTOMSPIB-VFHZPEHISA-N 0 0 459.615 6.363 50 30 JKEARN C[C@H](NC(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N)c1ccccc1 ZINC000008451005 554596870 /nfs/dbraw/zinc/59/68/70/554596870.db2.gz HBMPFJMDIACJHT-INIZCTEOSA-N 0 0 461.637 6.380 50 30 JKEARN N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000008451026 554596900 /nfs/dbraw/zinc/59/69/00/554596900.db2.gz YJMDMXPPWMIPBG-UHFFFAOYSA-N 0 0 485.678 6.526 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccnc1 ZINC000008450989 554596902 /nfs/dbraw/zinc/59/69/02/554596902.db2.gz OCSHTUNQUAOTJF-CPDJNXEOSA-N 0 0 495.026 5.922 50 30 JKEARN COc1cccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[C@@H](C(C)(C)C)CC3)c1 ZINC000008451193 554597031 /nfs/dbraw/zinc/59/70/31/554597031.db2.gz NBOLPTPMLCASOK-SFHVURJKSA-N 0 0 476.667 6.816 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)cc(-c3cccs3)c1C#N)CCC2 ZINC000008451109 554597035 /nfs/dbraw/zinc/59/70/35/554597035.db2.gz OPTGABCGUOBQCB-UHFFFAOYSA-N 0 0 483.640 5.448 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2c(c1C(F)(F)F)CCCCCC2 ZINC000008451262 554597254 /nfs/dbraw/zinc/59/72/54/554597254.db2.gz DSXQJWYVLLJQFW-UHFFFAOYSA-N 0 0 455.452 5.640 50 30 JKEARN COc1ccc(CSc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c2C#N)cc1 ZINC000008451246 554597278 /nfs/dbraw/zinc/59/72/78/554597278.db2.gz HEZDGRWZIBWLLB-UHFFFAOYSA-N 0 0 458.549 6.741 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(C=NNc3ccc(I)cc3)o2)cc1 ZINC000008452130 554597947 /nfs/dbraw/zinc/59/79/47/554597947.db2.gz DAAUIIPLTWHWOM-XKZIYDEJSA-N 0 0 460.271 5.174 50 30 JKEARN COc1cc(OC)c(/C=C2/S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1Br ZINC000008452297 554598193 /nfs/dbraw/zinc/59/81/93/554598193.db2.gz CJRHXHCEFURVKM-LQXBYAEFSA-N 0 0 461.381 5.317 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C/c3ccc(OCc4c(C)cc(C)cc4C)cc3)C(=O)N2C)cc1 ZINC000008452296 554598227 /nfs/dbraw/zinc/59/82/27/554598227.db2.gz UOJFCLRXIXMEIB-KWUUABPOSA-N 0 0 470.638 6.987 50 30 JKEARN CCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc1OCC ZINC000008452955 554598589 /nfs/dbraw/zinc/59/85/89/554598589.db2.gz QHCUEGRTSMKBDC-OCKHKDLRSA-N 0 0 495.826 6.100 50 30 JKEARN C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc2c(c1)Nc1ccccc1S2 ZINC000008456206 554600274 /nfs/dbraw/zinc/60/02/74/554600274.db2.gz PDUWHLMBDLERNC-MSXFZWOLSA-N 0 0 464.399 5.904 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000008456837 554600453 /nfs/dbraw/zinc/60/04/53/554600453.db2.gz FUUKEVAHNMZFEH-VWLOTQADSA-N 0 0 471.428 7.327 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1Cl ZINC000008456261 554600458 /nfs/dbraw/zinc/60/04/58/554600458.db2.gz VTHVJYRXZYGARO-AREMUKBSSA-N 0 0 491.418 7.450 50 30 biogenic,in-vitro JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008456839 554600462 /nfs/dbraw/zinc/60/04/62/554600462.db2.gz FUUKEVAHNMZFEH-RUZDIDTESA-N 0 0 471.428 7.327 50 30 JKEARN CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000008456266 554600465 /nfs/dbraw/zinc/60/04/65/554600465.db2.gz LGVODIGXNFEPOA-PMERELPUSA-N 0 0 493.651 6.990 50 30 JKEARN COc1cc(-c2nc(SCC(=O)c3ccccc3)c(C#N)c3c2CCCC3)cc(OC)c1OC ZINC000008738382 554639799 /nfs/dbraw/zinc/63/97/99/554639799.db2.gz AEVJPANPCWANSF-UHFFFAOYSA-N 0 0 474.582 5.500 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008738394 554640114 /nfs/dbraw/zinc/64/01/14/554640114.db2.gz AWWVYLLSOMZOQN-FQEVSTJZSA-N 0 0 457.288 5.306 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 ZINC000008738656 554640311 /nfs/dbraw/zinc/64/03/11/554640311.db2.gz SOPAJFCEGPUXHE-OAQYLSRUSA-N 0 0 476.579 5.712 50 30 JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 ZINC000008740223 554642397 /nfs/dbraw/zinc/64/23/97/554642397.db2.gz VHSUWQHYYVDVEW-BAMXQMMASA-N 0 0 486.674 5.963 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008741037 554643247 /nfs/dbraw/zinc/64/32/47/554643247.db2.gz BEDQLTAIPKMYKP-DEOSSOPVSA-N 0 0 456.542 5.166 50 30 JKEARN N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1-c1cccs1)CCCC2 ZINC000008741105 554643523 /nfs/dbraw/zinc/64/35/23/554643523.db2.gz DXSLAGWNGPGJML-UHFFFAOYSA-N 0 0 462.625 5.901 50 30 JKEARN CCOC(=O)c1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000008741535 554643983 /nfs/dbraw/zinc/64/39/83/554643983.db2.gz WRKGYNSHOUAKIR-BDCRVHBXSA-N 0 0 473.554 5.028 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008743007 554645601 /nfs/dbraw/zinc/64/56/01/554645601.db2.gz QJHFRTPBLGPDDI-QFIPXVFZSA-N 0 0 491.613 5.714 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)c1 ZINC000008743859 554646875 /nfs/dbraw/zinc/64/68/75/554646875.db2.gz UETLJCDFSSWJDK-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008744049 554646961 /nfs/dbraw/zinc/64/69/61/554646961.db2.gz LNJFLFJRPFAYPT-QHCPKHFHSA-N 0 0 488.565 5.942 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2)c1 ZINC000008744135 554647213 /nfs/dbraw/zinc/64/72/13/554647213.db2.gz NFEJKWAFVBTTMR-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccccc1OCc1ccccc1Cl ZINC000008747780 554650676 /nfs/dbraw/zinc/65/06/76/554650676.db2.gz RVKXCMFBIQAVFU-VDCOSMQOSA-N 0 0 471.000 6.451 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(OC(F)(F)F)cc1 ZINC000008748363 554651006 /nfs/dbraw/zinc/65/10/06/554651006.db2.gz PQKOSWZULLBBTO-FQEVSTJZSA-N 0 0 487.474 5.256 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(F)cc1 ZINC000008751446 554653484 /nfs/dbraw/zinc/65/34/84/554653484.db2.gz SQKNKVXNDVECEX-MQPOEVEDSA-N 0 0 452.338 5.279 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000008753340 554654989 /nfs/dbraw/zinc/65/49/89/554654989.db2.gz MXDHTBCFGBWXEL-LGGPFLRQSA-N 0 0 452.554 6.006 50 30 JKEARN COc1ccc2c(CCNC(=NC(=O)Nc3ccccc3Cl)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758576 554660493 /nfs/dbraw/zinc/66/04/93/554660493.db2.gz GDBWSABWNZFKEM-UHFFFAOYSA-N 0 0 491.983 5.069 50 30 JKEARN N#Cc1c(NC2CCCCC2)nc(SCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1 ZINC000008762239 554661872 /nfs/dbraw/zinc/66/18/72/554661872.db2.gz APSXEQRKDBIKGE-UHFFFAOYSA-N 0 0 468.548 7.071 50 30 JKEARN Cc1ccc(/C=C/c2cc(/C=C\c3ccc(C)cc3)c(C#N)c(SCc3ccccc3C)n2)cc1 ZINC000008762236 554661874 /nfs/dbraw/zinc/66/18/74/554661874.db2.gz OIGANIHOKPILDN-JQNBNMKOSA-N 0 0 472.657 8.512 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+][C@H](CCSC)C(=O)[O-] ZINC000008763196 554663065 /nfs/dbraw/zinc/66/30/65/554663065.db2.gz LVEZIJYFNHXBKG-BDOMIQSKSA-N 0 0 491.694 5.460 50 30 biogenic JKEARN COc1cc(/C=C2\Oc3cc(OC/C=C(\C)CCC=C(C)C)ccc3C2=O)cc(OC)c1OC ZINC000008764526 554664877 /nfs/dbraw/zinc/66/48/77/554664877.db2.gz MXLNEWQDZRPUCH-ISWSIQJBSA-N 0 0 464.558 6.400 50 30 biogenic JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000008766752 554667341 /nfs/dbraw/zinc/66/73/41/554667341.db2.gz OBKLFTRSMQPSCU-ACSYHNTCSA-N 0 0 486.999 6.659 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(Cl)cc3)C2)cc1 ZINC000008769915 554670253 /nfs/dbraw/zinc/67/02/53/554670253.db2.gz FATVKBRQPXGICZ-NGOKVRLYSA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(Cl)cc3)C2)cc1 ZINC000008769914 554670323 /nfs/dbraw/zinc/67/03/23/554670323.db2.gz FATVKBRQPXGICZ-MMTVBGGISA-N 0 0 472.972 6.269 50 30 JKEARN CCCOc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)c2nc3ccccc3o2)cc1 ZINC000008779094 554675982 /nfs/dbraw/zinc/67/59/82/554675982.db2.gz CPFSKVRVLLDVCN-PGMHBOJBSA-N 0 0 462.343 6.803 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000008779295 554676518 /nfs/dbraw/zinc/67/65/18/554676518.db2.gz OZRVMHIZORIBOV-LJQANCHMSA-N 0 0 496.610 5.596 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000008780588 554677806 /nfs/dbraw/zinc/67/78/06/554677806.db2.gz JLGVAXXRLWBVQB-DEOSSOPVSA-N 0 0 487.662 5.384 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000008780570 554677831 /nfs/dbraw/zinc/67/78/31/554677831.db2.gz ZNQICFGVZMWKEK-BCHFMIIMSA-N 0 0 496.003 5.290 50 30 JKEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N\c3ccc(Oc4ccccc4)cc3)C2=O)CC1 ZINC000008781118 554677977 /nfs/dbraw/zinc/67/79/77/554677977.db2.gz KINJFZPPUVTMEK-KDJFERLWSA-N 0 0 483.568 5.179 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(CC)s1 ZINC000008781146 554678179 /nfs/dbraw/zinc/67/81/79/554678179.db2.gz UZPUFFQMSSXPGX-LJQANCHMSA-N 0 0 452.414 5.240 50 30 JKEARN C/C(=N/OCc1c(Cl)cccc1Cl)[C@@H](C)Sc1ncc(C(F)(F)F)cc1Cl ZINC000008781636 554678663 /nfs/dbraw/zinc/67/86/63/554678663.db2.gz YDEGDOYWDYWNBB-PQJUMSEESA-N 0 0 457.732 7.134 50 30 JKEARN O=C1C[C@H](c2c(F)cccc2Cl)CC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2 ZINC000008781723 554678882 /nfs/dbraw/zinc/67/88/82/554678882.db2.gz REORVZHIQLLKGH-BZQUYTCOSA-N 0 0 453.344 7.112 50 30 JKEARN O=C1C[C@@H](c2c(F)cccc2Cl)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 ZINC000008781720 554678900 /nfs/dbraw/zinc/67/89/00/554678900.db2.gz REORVZHIQLLKGH-ODCWNRFASA-N 0 0 453.344 7.112 50 30 JKEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc3c(c1)OCO3)N=C(SCc1ccccc1Cl)N2 ZINC000008781854 554678937 /nfs/dbraw/zinc/67/89/37/554678937.db2.gz KEASSKNUTHIUTJ-JOCHJYFZSA-N 0 0 460.942 5.610 50 30 JKEARN Cc1ccc(CO/N=C\Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1 ZINC000008781969 554679137 /nfs/dbraw/zinc/67/91/37/554679137.db2.gz CPFSCJOSSXSTPW-FEDGQQDLSA-N 0 0 482.940 6.287 50 30 JKEARN FC(F)(F)c1cnc(-n2cc(/C=N\OCc3ccc(Cl)cc3)c3ccccc32)c(Cl)c1 ZINC000008781928 554679145 /nfs/dbraw/zinc/67/91/45/554679145.db2.gz WNVCRXJNFOLBQL-DANHRZQXSA-N 0 0 464.274 6.902 50 30 JKEARN FC(F)(F)c1cccc(CO/N=C/c2c(-c3ccc(Cl)cc3)nc3sc4c(n23)CCCC4)c1 ZINC000008782144 554679415 /nfs/dbraw/zinc/67/94/15/554679415.db2.gz QBVFDELZJILBKQ-VFLNYLIXSA-N 0 0 489.950 7.165 50 30 JKEARN Fc1cccc(Cl)c1CO/N=C(\c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000008782032 554679436 /nfs/dbraw/zinc/67/94/36/554679436.db2.gz PFLJUXYOITWYHT-QHEDLNDHSA-N 0 0 493.203 7.620 50 30 JKEARN Cc1ccc(COc2ccc([C@H]3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 ZINC000008783281 554680051 /nfs/dbraw/zinc/68/00/51/554680051.db2.gz OMYBJJMORUOHHR-MUUNZHRXSA-N 0 0 473.016 7.449 50 30 biogenic,in-vitro JKEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc(Br)c2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000008783646 554680532 /nfs/dbraw/zinc/68/05/32/554680532.db2.gz MIVSBIPIKKWISN-VSKRKVRLSA-N 0 0 460.375 5.466 50 30 JKEARN N#Cc1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc(-c2cccs2)cc1C(F)(F)F ZINC000008809528 554688449 /nfs/dbraw/zinc/68/84/49/554688449.db2.gz OCTDLCMVSWAPKI-UHFFFAOYSA-N 0 0 462.562 6.578 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(OC)c(OC)c3)c2C#N)cc1 ZINC000008809667 554688689 /nfs/dbraw/zinc/68/86/89/554688689.db2.gz DVCDKCQZFRLBPZ-UHFFFAOYSA-N 0 0 496.588 6.288 50 30 JKEARN COc1ccc(/C=N/c2ccccc2Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008809650 554688728 /nfs/dbraw/zinc/68/87/28/554688728.db2.gz KFPLJRVNPWICMI-BRJLIKDPSA-N 0 0 460.368 6.025 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000008809715 554688886 /nfs/dbraw/zinc/68/88/86/554688886.db2.gz POZBOBRDTVYSRJ-CYXNTTPDSA-N 0 0 465.940 5.633 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c[nH]c3ccccc32)cc1OC ZINC000008814339 554696764 /nfs/dbraw/zinc/69/67/64/554696764.db2.gz LHHNRLSOOIIINH-RBSBEOHCSA-N 0 0 465.553 6.165 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)o1 ZINC000008816851 554699033 /nfs/dbraw/zinc/69/90/33/554699033.db2.gz DWKVHFBKISEDDQ-XMMPIXPASA-N 0 0 486.593 6.721 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000008817427 554700400 /nfs/dbraw/zinc/70/04/00/554700400.db2.gz CCTSECXVPYHOKH-FQEVSTJZSA-N 0 0 482.424 6.411 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 ZINC000008817661 554700649 /nfs/dbraw/zinc/70/06/49/554700649.db2.gz YCNRLQPJOYYMIL-NFBKMPQASA-N 0 0 467.388 6.318 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000008817809 554700895 /nfs/dbraw/zinc/70/08/95/554700895.db2.gz SBWFACLRXIVLDO-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008818202 554701718 /nfs/dbraw/zinc/70/17/18/554701718.db2.gz LJNBQOKVDPBJGC-KKJJZKEWSA-N 0 0 491.620 5.012 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1cccc(Cl)c1)[C@@H]2c1ccco1 ZINC000008818235 554701883 /nfs/dbraw/zinc/70/18/83/554701883.db2.gz SJDNVWWEEZDYKN-XMMPIXPASA-N 0 0 478.017 6.946 50 30 JKEARN CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccco2)cc1 ZINC000008818280 554701899 /nfs/dbraw/zinc/70/18/99/554701899.db2.gz ORADDLQDUCYHLG-PBBNMVCDSA-N 0 0 469.585 6.046 50 30 JKEARN CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccco2)cc1 ZINC000008818279 554701970 /nfs/dbraw/zinc/70/19/70/554701970.db2.gz ORADDLQDUCYHLG-LGGPFLRQSA-N 0 0 469.585 6.046 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc32)cc1 ZINC000008818461 554702367 /nfs/dbraw/zinc/70/23/67/554702367.db2.gz GKWYCEUATGMYKG-FJEPWZHXSA-N 0 0 459.513 5.091 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc32)cc1 ZINC000008818452 554702383 /nfs/dbraw/zinc/70/23/83/554702383.db2.gz JRBIFKBAUSHCJK-VFLNYLIXSA-N 0 0 489.366 5.916 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000008825313 554713467 /nfs/dbraw/zinc/71/34/67/554713467.db2.gz JRNYJEVHJLTUGM-UHFFFAOYSA-N 0 0 489.645 5.052 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000008836890 554737322 /nfs/dbraw/zinc/73/73/22/554737322.db2.gz UASLQJMHWHSYGE-QFIPXVFZSA-N 0 0 474.513 5.617 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000008837067 554737519 /nfs/dbraw/zinc/73/75/19/554737519.db2.gz VIWXAMNZZKQEFL-GOSISDBHSA-N 0 0 496.610 5.380 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008837113 554737630 /nfs/dbraw/zinc/73/76/30/554737630.db2.gz UVRPTECKAJYWDH-VWLOTQADSA-N 0 0 498.604 6.520 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000008837009 554737642 /nfs/dbraw/zinc/73/76/42/554737642.db2.gz HNJYOQBVIHECQM-JOCHJYFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000008837886 554739084 /nfs/dbraw/zinc/73/90/84/554739084.db2.gz UBYKCJOAHRKFEC-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008838180 554739571 /nfs/dbraw/zinc/73/95/71/554739571.db2.gz IADOPKNRMHBKQE-HSZRJFAPSA-N 0 0 488.540 5.844 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(CN=Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)cc1 ZINC000008843107 554740566 /nfs/dbraw/zinc/74/05/66/554740566.db2.gz MBZKIKDJGYGATQ-JNNAGZRYSA-N 0 0 474.332 6.145 50 30 JKEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000008845271 554742042 /nfs/dbraw/zinc/74/20/42/554742042.db2.gz FQNLSLANGDEOOU-OAQYLSRUSA-N 0 0 476.554 5.144 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008845804 554743696 /nfs/dbraw/zinc/74/36/96/554743696.db2.gz IBXFYBIMHUEDCZ-RCDICMHDSA-N 0 0 489.597 5.250 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008845807 554744016 /nfs/dbraw/zinc/74/40/16/554744016.db2.gz IBXFYBIMHUEDCZ-PEBXRYMYSA-N 0 0 489.597 5.250 50 30 JKEARN Cc1ccc(C(=O)Nc2sc(N=NCc3ccc(N(C)C)cc3)nc2-c2ccc(C)cc2)cc1 ZINC000008845947 554744282 /nfs/dbraw/zinc/74/42/82/554744282.db2.gz PTSDDNQDTZKMKT-OGLMXYFKSA-N 0 0 469.614 6.191 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000008846461 554744911 /nfs/dbraw/zinc/74/49/11/554744911.db2.gz FXDNKLHIETWYKC-HSZRJFAPSA-N 0 0 492.369 5.939 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(CC)cc2)c1 ZINC000008846491 554745076 /nfs/dbraw/zinc/74/50/76/554745076.db2.gz AQJMONHGXXQMSK-MUUNZHRXSA-N 0 0 483.608 6.991 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)nnc1-c1ccncc1 ZINC000008850755 554747930 /nfs/dbraw/zinc/74/79/30/554747930.db2.gz ZBFINTLYAZCBSO-UHFFFAOYSA-N 0 0 457.559 5.079 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 ZINC000008851363 554748331 /nfs/dbraw/zinc/74/83/31/554748331.db2.gz OVXDEWAFBBYQRL-UHFFFAOYSA-N 0 0 468.962 5.176 50 30 JKEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NCc3ccccc3)Nc3ccc(F)cc3)C2=O)cc1 ZINC000008854670 554749998 /nfs/dbraw/zinc/74/99/98/554749998.db2.gz GKTJSEOEJFHZDA-XMMPIXPASA-N 0 0 491.588 5.457 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000008855001 554750555 /nfs/dbraw/zinc/75/05/55/554750555.db2.gz BSWDXTJXDLVLPI-UAVUOLJFSA-N 0 0 469.628 5.202 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000008855003 554750599 /nfs/dbraw/zinc/75/05/99/554750599.db2.gz BSWDXTJXDLVLPI-KCYKTTMJSA-N 0 0 469.628 5.202 50 30 JKEARN N#Cc1c(SCc2ccc(Cl)cc2)nc2c(c1-c1cccs1)CC/C2=C\c1cccs1 ZINC000008855094 554750739 /nfs/dbraw/zinc/75/07/39/554750739.db2.gz JFOCPCZFFSUESH-GHRIWEEISA-N 0 0 477.079 8.176 50 30 JKEARN O=C(Nc1ccccc1)C(/C=N/OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1 ZINC000008855257 554750776 /nfs/dbraw/zinc/75/07/76/554750776.db2.gz JJBAWKYOHKMVQA-VULFUBBASA-N 0 0 456.329 5.389 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2Cl)nc1SCC(=O)OCc1ccccc1 ZINC000008856269 554752235 /nfs/dbraw/zinc/75/22/35/554752235.db2.gz JNOPTSAZBBQNIM-UHFFFAOYSA-N 0 0 470.981 6.776 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCCCC(=O)c3ccc(F)cc3)c2C#N)cc1 ZINC000008856207 554752287 /nfs/dbraw/zinc/75/22/87/554752287.db2.gz WYTDXXLCMSBAPG-UHFFFAOYSA-N 0 0 482.580 7.190 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000008856812 554752993 /nfs/dbraw/zinc/75/29/93/554752993.db2.gz KAQVILSKLACVST-QHCPKHFHSA-N 0 0 454.551 6.203 50 30 JKEARN COc1ccc2cc(C(=O)[C@@H](C)/C=N/OCc3ccc(Cl)cc3Cl)ccc2c1Br ZINC000008856989 554753259 /nfs/dbraw/zinc/75/32/59/554753259.db2.gz IMZCQQOLZCPSHC-RCMPGLAHSA-N 0 0 495.200 6.939 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857123 554753397 /nfs/dbraw/zinc/75/33/97/554753397.db2.gz ICSWZTZNFSNFLQ-TXAABLLNSA-N 0 0 484.335 6.096 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2F)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857111 554753417 /nfs/dbraw/zinc/75/34/17/554753417.db2.gz ROXAIYWAASHHJD-PUMJACMASA-N 0 0 451.425 5.067 50 30 JKEARN COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857126 554753440 /nfs/dbraw/zinc/75/34/40/554753440.db2.gz RVHYMIXRPKDFDK-YMTQKESJSA-N 0 0 470.352 6.455 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2F)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857112 554753477 /nfs/dbraw/zinc/75/34/77/554753477.db2.gz ROXAIYWAASHHJD-YAJIUUFBSA-N 0 0 451.425 5.067 50 30 JKEARN O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000008857184 554753658 /nfs/dbraw/zinc/75/36/58/554753658.db2.gz KIQMTNZONAIWHL-ORBVJSQLSA-N 0 0 497.205 7.655 50 30 JKEARN CCCCCC1CCC(c2ccc(NC(=S)Nc3cc(OC)c(OC)cc3C#N)cc2)CC1 ZINC000008857428 554753798 /nfs/dbraw/zinc/75/37/98/554753798.db2.gz YSUWNSMBTNWKST-UHFFFAOYSA-N 0 0 465.663 7.238 50 30 JKEARN O=S(=O)(N/N=C/c1cccc(OCc2cccc3ccccc32)c1)c1ccc2ccccc2c1 ZINC000008861130 554757896 /nfs/dbraw/zinc/75/78/96/554757896.db2.gz PKUYHLXGGZNTIN-VUTHCHCSSA-N 0 0 466.562 5.884 50 30 JKEARN C[C@H](Sc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)C(=O)N(CCC#N)c1ccccc1 ZINC000008861867 554759246 /nfs/dbraw/zinc/75/92/46/554759246.db2.gz OEADXAUIONFAHW-KRWDZBQOSA-N 0 0 456.575 5.189 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc(Oc3ccccc3)c2)nc1-c1ccccc1)c1cccs1 ZINC000008867522 554761264 /nfs/dbraw/zinc/76/12/64/554761264.db2.gz CZJWVQRLHUFIMD-MTDXEUNCSA-N 0 0 496.617 7.362 50 30 JKEARN Cc1ccc(C(=O)Nc2sc(N=NC=CCc3ccccc3)nc2-c2ccc(C)cc2)cc1 ZINC000008867535 554761297 /nfs/dbraw/zinc/76/12/97/554761297.db2.gz BPAWFFVEBXDOKB-RKUQBJHPSA-N 0 0 452.583 6.790 50 30 JKEARN N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000008871147 554766174 /nfs/dbraw/zinc/76/61/74/554766174.db2.gz LLOOSRFEOJLBIF-VWLOTQADSA-N 0 0 476.580 5.439 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@H]2CC(=O)N(c3cccc(OC)c3)C2)c(OC)c1 ZINC000008871396 554767013 /nfs/dbraw/zinc/76/70/13/554767013.db2.gz WJPWWQWZSFKNHX-QFIPXVFZSA-N 0 0 497.595 5.382 50 30 JKEARN Clc1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1 ZINC000008872015 554768086 /nfs/dbraw/zinc/76/80/86/554768086.db2.gz IDIOQXGRWFEZKG-YZSQISJMSA-N 0 0 465.989 5.212 50 30 JKEARN CNc1nc(N=NCc2ccc(OCc3c(F)cccc3Cl)cc2)nc(Nc2ccccc2)n1 ZINC000008872122 554768344 /nfs/dbraw/zinc/76/83/44/554768344.db2.gz CGSPZBIPGBQUMY-CCVNUDIWSA-N 0 0 477.931 5.474 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(C3CCCCC3)cc2)SC1=S ZINC000008872416 554768800 /nfs/dbraw/zinc/76/88/00/554768800.db2.gz MKIFTWDADHBCQW-PLRJNAJWSA-N 0 0 479.667 6.579 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(Br)cc2)SC1=S ZINC000008872413 554768805 /nfs/dbraw/zinc/76/88/05/554768805.db2.gz NZPYAPBYAPOBBY-RGEXLXHISA-N 0 0 476.417 5.294 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S ZINC000008872418 554768816 /nfs/dbraw/zinc/76/88/16/554768816.db2.gz NUFWMSFPKONCSD-QJOMJCCJSA-N 0 0 483.655 5.838 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C(C)(C)C)cc3)cc2)SC1=S ZINC000008872404 554768827 /nfs/dbraw/zinc/76/88/27/554768827.db2.gz QECKQPAXIAFTEU-XLNRJJMWSA-N 0 0 453.629 5.829 50 30 JKEARN Clc1ccc(-c2nc(N=NCc3ccc(Cl)cc3Cl)sc2-c2ccccc2)cc1 ZINC000008872638 554769235 /nfs/dbraw/zinc/76/92/35/554769235.db2.gz UXGDZIFIZYFXJJ-LGJNPRDNSA-N 0 0 458.801 7.883 50 30 JKEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(Cl)cc3Cl)nc(Nc3ccccc3)n2)cc1 ZINC000008872700 554769257 /nfs/dbraw/zinc/76/92/57/554769257.db2.gz KHMDVCDYZISKKE-DHRITJCHSA-N 0 0 495.330 6.020 50 30 JKEARN N#Cc1c(/C=C/c2cccc([N+](=O)[O-])c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 ZINC000008873201 554770028 /nfs/dbraw/zinc/77/00/28/554770028.db2.gz NHNGCIJPBQERTQ-CSKARUKUSA-N 0 0 473.444 5.639 50 30 JKEARN N#Cc1c(/C=C/c2ccc(Cl)c(Cl)c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 ZINC000008873675 554770476 /nfs/dbraw/zinc/77/04/76/554770476.db2.gz MCNZYEUXCSQLJJ-RMKNXTFCSA-N 0 0 497.337 7.038 50 30 JKEARN C=CCn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1-c1cccc(C)c1 ZINC000008879242 554774765 /nfs/dbraw/zinc/77/47/65/554774765.db2.gz MITDRSAOLRCJMQ-UHFFFAOYSA-N 0 0 468.380 5.544 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2cccc(OC)c2o1 ZINC000008884990 554778864 /nfs/dbraw/zinc/77/88/64/554778864.db2.gz NGZSXMWJQDODPJ-CQSZACIVSA-N 0 0 469.592 5.079 50 30 JKEARN COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008888186 554779516 /nfs/dbraw/zinc/77/95/16/554779516.db2.gz UOJQOEARVSIAAS-KTUPQKOVSA-N 0 0 460.788 7.380 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000008894139 554783120 /nfs/dbraw/zinc/78/31/20/554783120.db2.gz IFBGIGCPASYPSG-HSZRJFAPSA-N 0 0 488.996 6.603 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000008894097 554783191 /nfs/dbraw/zinc/78/31/91/554783191.db2.gz JBFNYFGDQAHRSX-QFIPXVFZSA-N 0 0 474.969 6.295 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008894270 554783405 /nfs/dbraw/zinc/78/34/05/554783405.db2.gz FBELEYZOCDXYRV-HSZRJFAPSA-N 0 0 486.593 6.532 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000008894449 554783688 /nfs/dbraw/zinc/78/36/88/554783688.db2.gz DZRMXNVBJZATIV-DEOSSOPVSA-N 0 0 484.577 5.959 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894485 554783725 /nfs/dbraw/zinc/78/37/25/554783725.db2.gz OJWDMGRDQYKBNU-AREMUKBSSA-N 0 0 496.632 7.073 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008894539 554783807 /nfs/dbraw/zinc/78/38/07/554783807.db2.gz OBUICFASXXVVGL-RUZDIDTESA-N 0 0 496.632 6.939 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2)cc1C ZINC000008894974 554784427 /nfs/dbraw/zinc/78/44/27/554784427.db2.gz RIJMTBGSRSKTDL-DEOSSOPVSA-N 0 0 484.577 6.013 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000008896784 554786825 /nfs/dbraw/zinc/78/68/25/554786825.db2.gz QAIOZDRVUDHSNB-HSZRJFAPSA-N 0 0 488.540 5.789 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008896711 554786876 /nfs/dbraw/zinc/78/68/76/554786876.db2.gz GOFQLFULRMLLEZ-RPBOFIJWSA-N 0 0 498.608 5.757 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008898506 554789085 /nfs/dbraw/zinc/78/90/85/554789085.db2.gz RJRPFEUMVDEOBO-RUZDIDTESA-N 0 0 456.542 5.775 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000008899237 554790021 /nfs/dbraw/zinc/79/00/21/554790021.db2.gz LRGHQUFYFVMDFU-JOCHJYFZSA-N 0 0 485.521 5.604 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008899916 554791511 /nfs/dbraw/zinc/79/15/11/554791511.db2.gz JQZXCEAZVGFHDF-OAQYLSRUSA-N 0 0 476.579 5.848 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008902821 554796808 /nfs/dbraw/zinc/79/68/08/554796808.db2.gz MGCNWBZEQCPIGW-NRFANRHFSA-N 0 0 476.579 5.766 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008903365 554797510 /nfs/dbraw/zinc/79/75/10/554797510.db2.gz ZKMXTFLHQJSTGE-RUZDIDTESA-N 0 0 456.542 5.777 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000008904029 554798243 /nfs/dbraw/zinc/79/82/43/554798243.db2.gz DDMABNGZDFELKT-QFIPXVFZSA-N 0 0 490.512 5.236 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccc(Br)cc2)c1 ZINC000008914220 554807376 /nfs/dbraw/zinc/80/73/76/554807376.db2.gz AHEQBBNIOJWYTR-NTEUORMPSA-N 0 0 467.315 5.582 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000008915047 554808023 /nfs/dbraw/zinc/80/80/23/554808023.db2.gz VHKKDYMZMAFGDI-RUZDIDTESA-N 0 0 498.604 6.321 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008915069 554808211 /nfs/dbraw/zinc/80/82/11/554808211.db2.gz SHQDPOKPGIIXQD-NRFANRHFSA-N 0 0 495.373 5.826 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1C ZINC000008915084 554808397 /nfs/dbraw/zinc/80/83/97/554808397.db2.gz AXNDEGQNWJVXIV-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000008916084 554810304 /nfs/dbraw/zinc/81/03/04/554810304.db2.gz QAZMAJFAPFCGGN-NRXPLXKSSA-N 0 0 484.597 5.125 50 30 JKEARN CC/N=C1\S/C(=C\c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)N1CC ZINC000008916226 554810487 /nfs/dbraw/zinc/81/04/87/554810487.db2.gz SHFIPLCQKMELSG-CXDOZEDNSA-N 0 0 479.387 5.011 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@H](c1ccc(Cl)cc1Cl)N2 ZINC000008916896 554811353 /nfs/dbraw/zinc/81/13/53/554811353.db2.gz JKZGECCCUVFLMD-VWLOTQADSA-N 0 0 463.364 6.810 50 30 JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(Cl)cc3)C4=O)c2c1 ZINC000008917860 554813599 /nfs/dbraw/zinc/81/35/99/554813599.db2.gz ACAYXSXMKDUCBK-MSXFZWOLSA-N 0 0 474.896 6.629 50 30 biogenic JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O)c1ccccc1 ZINC000008918016 554813766 /nfs/dbraw/zinc/81/37/66/554813766.db2.gz GOVGXZJIPPUBOL-QARYAGPDSA-N 0 0 460.482 5.003 50 30 biogenic JKEARN C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]21 ZINC000008918246 554814394 /nfs/dbraw/zinc/81/43/94/554814394.db2.gz GPGLZMVBKWLKIY-KXJJXCKJSA-N 0 0 466.750 8.516 50 30 biogenic JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000008919034 554816068 /nfs/dbraw/zinc/81/60/68/554816068.db2.gz KIGGKSHIOUWTOX-LJQANCHMSA-N 0 0 454.935 5.205 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 ZINC000008920373 554817242 /nfs/dbraw/zinc/81/72/42/554817242.db2.gz UHHHOWWWEQCALS-VWLOTQADSA-N 0 0 481.434 6.782 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008920651 554817420 /nfs/dbraw/zinc/81/74/20/554817420.db2.gz YHPJXIKAEWSTOV-QFIPXVFZSA-N 0 0 476.598 6.011 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008921273 554818161 /nfs/dbraw/zinc/81/81/61/554818161.db2.gz IREHZMYVYVXWHU-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008922670 554819549 /nfs/dbraw/zinc/81/95/49/554819549.db2.gz QNZRRTAROZKUMM-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008922683 554819583 /nfs/dbraw/zinc/81/95/83/554819583.db2.gz VDEBXGZUZYZFGQ-MRJHHRETSA-N 0 0 461.389 5.065 50 30 JKEARN N#Cc1c(SC[C@@H](O)C[S@](=O)Cc2ccccc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000008925885 554822047 /nfs/dbraw/zinc/82/20/47/554822047.db2.gz VELFMEKTXQNGAD-PPGPUPIYSA-N 0 0 490.675 5.751 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 ZINC000008926803 554824057 /nfs/dbraw/zinc/82/40/57/554824057.db2.gz KVMSFQOHOZMRPR-JOCHJYFZSA-N 0 0 472.522 5.096 50 30 JKEARN Cc1ccc(C)c(CN2c3ccc(Br)cc3[C@](O)(CC(=O)C=Cc3ccccc3)C2=O)c1 ZINC000008927722 554825159 /nfs/dbraw/zinc/82/51/59/554825159.db2.gz CEFOBQZLHZBHNH-GYBKLEMWSA-N 0 0 490.397 5.473 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000008934229 554828671 /nfs/dbraw/zinc/82/86/71/554828671.db2.gz KSXCJDGUBNRPFT-NLDZOOGBSA-N 0 0 469.519 6.263 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000008934728 554829259 /nfs/dbraw/zinc/82/92/59/554829259.db2.gz ODDHSRNXVYYNFC-JOCHJYFZSA-N 0 0 458.514 5.781 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000008934743 554829335 /nfs/dbraw/zinc/82/93/35/554829335.db2.gz WREJNYZWQXGMQW-QFIPXVFZSA-N 0 0 485.521 5.550 50 30 JKEARN C=CCn1c(S[C@@H](C)c2nc(=O)c3c(-c4ccco4)csc3[nH]2)nnc1C1CCCCC1 ZINC000008943607 554832570 /nfs/dbraw/zinc/83/25/70/554832570.db2.gz TUHGPZMJDSMTGV-AWEZNQCLSA-N 0 0 467.620 5.923 50 30 JKEARN COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)c(OC)c1 ZINC000008951210 554833921 /nfs/dbraw/zinc/83/39/21/554833921.db2.gz WLNKSVSSTSINEO-UHFFFAOYSA-N 0 0 484.552 6.419 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2cccs2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008951413 554834233 /nfs/dbraw/zinc/83/42/33/554834233.db2.gz HTGBNFHOWQOWDW-UMXKZIAQSA-N 0 0 475.448 5.751 50 30 JKEARN CCn1c2ccccc2nc1/N=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000008951347 554834240 /nfs/dbraw/zinc/83/42/40/554834240.db2.gz HESQAMXCCTXYQC-QUCIRZCISA-N 0 0 469.592 7.163 50 30 JKEARN Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000008951405 554834254 /nfs/dbraw/zinc/83/42/54/554834254.db2.gz HTVVOSVFRGMNQE-TVSCDJBNSA-N 0 0 483.446 5.997 50 30 JKEARN CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000008951416 554834270 /nfs/dbraw/zinc/83/42/70/554834270.db2.gz VLBYFCRUNOPIOJ-XNQWGTPPSA-N 0 0 478.043 5.102 50 30 JKEARN CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 ZINC000008951434 554834458 /nfs/dbraw/zinc/83/44/58/554834458.db2.gz MXLPXZMYCXVVDI-ZMPUUUETSA-N 0 0 478.043 5.102 50 30 JKEARN CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 ZINC000008951460 554834488 /nfs/dbraw/zinc/83/44/88/554834488.db2.gz RYEIAYMBQLIFJZ-ORWNMUSCSA-N 0 0 481.068 5.758 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000008951830 554834996 /nfs/dbraw/zinc/83/49/96/554834996.db2.gz KONAXQKGWYDUTG-MOFGVCBJSA-N 0 0 482.749 7.776 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000008951950 554835142 /nfs/dbraw/zinc/83/51/42/554835142.db2.gz XXCPTCZYFSRIGU-LJZWAWFQSA-N 0 0 468.722 7.386 50 30 biogenic JKEARN COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1O ZINC000008952051 554835363 /nfs/dbraw/zinc/83/53/63/554835363.db2.gz HUXPPFJLFCNIDG-WYMPLXKRSA-N 0 0 459.727 5.820 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)SC(=Cc2ccc(OC)cc2)C1=O ZINC000008952002 554835431 /nfs/dbraw/zinc/83/54/31/554835431.db2.gz DVINIXWFKIAAIF-YVLHZVERSA-N 0 0 450.343 5.546 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)SC(=Cc2ccccc2Cl)C1=O ZINC000008952112 554835590 /nfs/dbraw/zinc/83/55/90/554835590.db2.gz PZSBYMJDKUJOET-SXGWCWSVSA-N 0 0 454.762 6.190 50 30 JKEARN COc1ccc(C=CC(=O)N=C(NC(=O)C=Cc2ccc(OC)cc2)Nc2nc3ccccc3o2)cc1 ZINC000008952501 554836244 /nfs/dbraw/zinc/83/62/44/554836244.db2.gz IGFIELRQHRXRLB-JYFOCSDGSA-N 0 0 496.523 5.523 50 30 biogenic JKEARN COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCCOc1ccc(C2CCCCC2)cc1 ZINC000008959052 554837228 /nfs/dbraw/zinc/83/72/28/554837228.db2.gz ARBMRJFEJYTVLG-CVKSISIWSA-N 0 0 462.015 5.021 50 30 JKEARN C=CCN1c2cc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)ccc2OCC(C)(C)C1=O ZINC000008959596 554837499 /nfs/dbraw/zinc/83/74/99/554837499.db2.gz GIGJZWMSCWEQQR-UHFFFAOYSA-N 0 0 482.577 5.073 50 30 JKEARN O=c1oc2ccc(Cl)cc2cc1-c1csc(N=NCc2ccc(Br)cc2)n1 ZINC000008965123 554839315 /nfs/dbraw/zinc/83/93/15/554839315.db2.gz IRFKTNZMYNATRF-LSFURLLWSA-N 0 0 460.740 5.778 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008968571 554842977 /nfs/dbraw/zinc/84/29/77/554842977.db2.gz RGGPASSYMGEWMZ-HSZRJFAPSA-N 0 0 491.927 5.308 50 30 JKEARN Cc1ccc(C(=O)Oc2cccc([C@@H]3C4=C(NC5=C3C(=O)CC(C)(C)C5)c3ccccc3C4=O)c2)cc1 ZINC000008969598 554843244 /nfs/dbraw/zinc/84/32/44/554843244.db2.gz YWDRMBFBCDMLMT-SANMLTNESA-N 0 0 489.571 6.152 50 30 JKEARN CCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000008970292 554843586 /nfs/dbraw/zinc/84/35/86/554843586.db2.gz XBHHYMRFRYYHFR-LNQFRNKWSA-N 0 0 461.587 5.491 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973537 554844527 /nfs/dbraw/zinc/84/45/27/554844527.db2.gz OVGWBFWMGANURK-QFIPXVFZSA-N 0 0 474.607 6.573 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008973578 554844536 /nfs/dbraw/zinc/84/45/36/554844536.db2.gz UVGFVORYEKRPEI-QFIPXVFZSA-N 0 0 488.590 6.014 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008973720 554844867 /nfs/dbraw/zinc/84/48/67/554844867.db2.gz XABOZNCHLSWGLU-QFIPXVFZSA-N 0 0 458.514 5.835 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008973631 554844888 /nfs/dbraw/zinc/84/48/88/554844888.db2.gz SUPZFHKVMGTVPC-JOCHJYFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008973627 554844932 /nfs/dbraw/zinc/84/49/32/554844932.db2.gz FJOPRNYDCKBXMJ-QFIPXVFZSA-N 0 0 458.514 5.835 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973670 554844953 /nfs/dbraw/zinc/84/49/53/554844953.db2.gz XSYISEKFZYEZBJ-VWLOTQADSA-N 0 0 498.604 6.520 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 ZINC000008973699 554844958 /nfs/dbraw/zinc/84/49/58/554844958.db2.gz WDMFIPCTHXQZKM-HSZRJFAPSA-N 0 0 488.540 5.925 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008973675 554844961 /nfs/dbraw/zinc/84/49/61/554844961.db2.gz MGPDVUWMTWERCV-QFIPXVFZSA-N 0 0 490.968 6.050 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008973719 554844964 /nfs/dbraw/zinc/84/49/64/554844964.db2.gz XABOZNCHLSWGLU-JOCHJYFZSA-N 0 0 458.514 5.835 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000008973907 554845367 /nfs/dbraw/zinc/84/53/67/554845367.db2.gz ZGGRKDFJKNQOIK-RUZDIDTESA-N 0 0 482.605 6.819 50 30 JKEARN CCOc1ccc(S(=O)(=O)N=C2C=C(Nc3c(C)cc(C)cc3C)C(=O)c3ccccc32)cc1 ZINC000008974352 554845815 /nfs/dbraw/zinc/84/58/15/554845815.db2.gz FEHMQNBBLZZXSS-OLFWJLLRSA-N 0 0 474.582 5.381 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000008974500 554846144 /nfs/dbraw/zinc/84/61/44/554846144.db2.gz BQSXGDPSOUSNLX-DFXYEROKSA-N 0 0 483.612 6.436 50 30 JKEARN N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000008980310 554846576 /nfs/dbraw/zinc/84/65/76/554846576.db2.gz WUJZXNGPNXNIRK-QFIPXVFZSA-N 0 0 490.007 5.093 50 30 JKEARN C=CCc1ccccc1OCCOc1ccccc1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000008984213 554848134 /nfs/dbraw/zinc/84/81/34/554848134.db2.gz VIVOIRNBRWWZHU-XHPQRKPJSA-N 0 0 487.646 6.274 50 30 JKEARN Fc1ccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCCCCC3)n2)cc1 ZINC000008984603 554848418 /nfs/dbraw/zinc/84/84/18/554848418.db2.gz BEGPWOUTWWGGMX-UHFFFAOYSA-N 0 0 453.362 5.007 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C=O)[C@@H]3c3cccs3)C2)cc1 ZINC000008984724 554848570 /nfs/dbraw/zinc/84/85/70/554848570.db2.gz LEYMVTVEFUANLG-UZTOHYMASA-N 0 0 456.611 6.576 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000008985432 554848762 /nfs/dbraw/zinc/84/87/62/554848762.db2.gz MGYYHCYHNPPXJH-QHCPKHFHSA-N 0 0 472.541 6.342 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000008987727 554850133 /nfs/dbraw/zinc/85/01/33/554850133.db2.gz OCTDSGXSGXEBKZ-NRFANRHFSA-N 0 0 460.942 6.041 50 30 JKEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)cc1 ZINC000008990729 554852194 /nfs/dbraw/zinc/85/21/94/554852194.db2.gz GAYQHWNHENQEEV-RMORIDSASA-N 0 0 478.884 5.188 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C1=O)cn2C ZINC000008990610 554852240 /nfs/dbraw/zinc/85/22/40/554852240.db2.gz OAPGWNKJNRSEEG-OPEKNORGSA-N 0 0 477.919 6.483 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccccc1Cl ZINC000008990965 554852418 /nfs/dbraw/zinc/85/24/18/554852418.db2.gz TUFXTEWEQMXXRJ-NKVSQWTQSA-N 0 0 469.276 5.695 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2ccccc21 ZINC000008990986 554852481 /nfs/dbraw/zinc/85/24/81/554852481.db2.gz ZABIBONYFKDSID-OPEKNORGSA-N 0 0 464.348 7.163 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008991242 554852638 /nfs/dbraw/zinc/85/26/38/554852638.db2.gz RBLISFPYJMQJKO-BRJLIKDPSA-N 0 0 457.457 5.644 50 30 JKEARN O=C1c2ccc(OCc3ccc(Cl)cc3)cc2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000008991678 554852896 /nfs/dbraw/zinc/85/28/96/554852896.db2.gz ABTAAIUIYKAEIV-AFPJDJCSSA-N 0 0 455.293 6.055 50 30 JKEARN Cc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)cc1 ZINC000008991593 554852913 /nfs/dbraw/zinc/85/29/13/554852913.db2.gz KJGJEQWJNULHDZ-RMORIDSASA-N 0 0 479.326 5.819 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(Cl)cc4)c3C)C2=O)c2ccccc21 ZINC000008992271 554853014 /nfs/dbraw/zinc/85/30/14/554853014.db2.gz YGXXXNVENUCEEA-ZVHZXABRSA-N 0 0 457.913 6.458 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C2=O)c2cc(OC)ccc21 ZINC000008993146 554853469 /nfs/dbraw/zinc/85/34/69/554853469.db2.gz YGZDKDHZHGXXTR-RPPGKUMJSA-N 0 0 491.946 6.966 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccccc4C)c3C)C1=O)cn2C ZINC000008993162 554853499 /nfs/dbraw/zinc/85/34/99/554853499.db2.gz YFKGQXIRNMTOIP-DHRITJCHSA-N 0 0 453.494 5.639 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4ccccc4Cl)c3C)C2=O)c2cc(OC)ccc21 ZINC000008993318 554853661 /nfs/dbraw/zinc/85/36/61/554853661.db2.gz UIEQXTWGQNLIDA-LGJNPRDNSA-N 0 0 473.956 6.827 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C1=O)cn2C ZINC000008993593 554853960 /nfs/dbraw/zinc/85/39/60/554853960.db2.gz QDMGORNYBNLETO-KIBLKLHPSA-N 0 0 477.919 6.483 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000008994282 554854099 /nfs/dbraw/zinc/85/40/99/554854099.db2.gz PBCQHHVYHDIRHL-SANMLTNESA-N 0 0 461.561 6.203 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3cccc([N+](=O)[O-])c3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000008994150 554854138 /nfs/dbraw/zinc/85/41/38/554854138.db2.gz YWEJSBHVZJBFIQ-HXUWFJFHSA-N 0 0 460.530 5.252 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008994408 554854353 /nfs/dbraw/zinc/85/43/53/554854353.db2.gz GYIBCSJATVPADK-RUZDIDTESA-N 0 0 464.562 5.265 50 30 biogenic JKEARN O=C(Nc1nc2ccccc2s1)NC(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000008994982 554855204 /nfs/dbraw/zinc/85/52/04/554855204.db2.gz MIQJMCKHQIUNIL-UHFFFAOYSA-N 0 0 453.339 5.457 50 30 JKEARN CCCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(OC)cc1 ZINC000008995446 554856018 /nfs/dbraw/zinc/85/60/18/554856018.db2.gz RLOZEWQURAXNON-OLILMLBXSA-N 0 0 454.570 6.464 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008996534 554857128 /nfs/dbraw/zinc/85/71/28/554857128.db2.gz NQMFXQMGHSLKNE-HSZRJFAPSA-N 0 0 460.530 5.380 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000008996473 554857167 /nfs/dbraw/zinc/85/71/67/554857167.db2.gz GIJSSNUGCGPVSJ-FQEVSTJZSA-N 0 0 476.554 5.144 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008996479 554857374 /nfs/dbraw/zinc/85/73/74/554857374.db2.gz AWPJJKUOQWZVJV-HSZRJFAPSA-N 0 0 472.566 6.358 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3cccs3)sc2c1 ZINC000008996673 554857517 /nfs/dbraw/zinc/85/75/17/554857517.db2.gz GENSGOYAFZDWQL-NRFANRHFSA-N 0 0 492.578 5.466 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)cc2)c1 ZINC000008996788 554857874 /nfs/dbraw/zinc/85/78/74/554857874.db2.gz RBKZTKPRFMUWSX-QFIPXVFZSA-N 0 0 472.522 5.102 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008996955 554858385 /nfs/dbraw/zinc/85/83/85/554858385.db2.gz ZVPBGEUJXYYMCB-RUZDIDTESA-N 0 0 468.509 5.708 50 30 JKEARN CCCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1 ZINC000008997150 554858593 /nfs/dbraw/zinc/85/85/93/554858593.db2.gz RLOZEWQURAXNON-ACSYHNTCSA-N 0 0 454.570 6.464 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009007590 554860668 /nfs/dbraw/zinc/86/06/68/554860668.db2.gz RCQYHROAIBVGFW-JOCHJYFZSA-N 0 0 476.554 5.116 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)C)cc2)sc1C ZINC000009007603 554860968 /nfs/dbraw/zinc/86/09/68/554860968.db2.gz ITYYJSQQZFIHQJ-NRFANRHFSA-N 0 0 466.990 6.320 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009007816 554861139 /nfs/dbraw/zinc/86/11/39/554861139.db2.gz FZJCMAKKBVKECJ-NRFANRHFSA-N 0 0 460.580 6.066 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009007725 554861163 /nfs/dbraw/zinc/86/11/63/554861163.db2.gz HMRKEINIJIHADT-QFIPXVFZSA-N 0 0 485.521 5.604 50 30 JKEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)n1 ZINC000009007850 554861498 /nfs/dbraw/zinc/86/14/98/554861498.db2.gz AWJUNLCKTSHNJU-XMMPIXPASA-N 0 0 468.534 6.027 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009007864 554861528 /nfs/dbraw/zinc/86/15/28/554861528.db2.gz FZJMRYXYNNDQOA-QFIPXVFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009007863 554861552 /nfs/dbraw/zinc/86/15/52/554861552.db2.gz FZJMRYXYNNDQOA-JOCHJYFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000009007887 554861572 /nfs/dbraw/zinc/86/15/72/554861572.db2.gz BAKQNOPXBCEETN-VWLOTQADSA-N 0 0 472.541 5.001 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009007867 554861631 /nfs/dbraw/zinc/86/16/31/554861631.db2.gz CQRCMEXGGVGVTJ-JOCHJYFZSA-N 0 0 490.968 6.050 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000009007975 554861854 /nfs/dbraw/zinc/86/18/54/554861854.db2.gz QFUBJYDYBXZEOI-HXUWFJFHSA-N 0 0 452.279 5.371 50 30 JKEARN N#Cc1c(SCCCC(=O)c2ccc(F)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000009061207 554879308 /nfs/dbraw/zinc/87/93/08/554879308.db2.gz CJOGIXSAOUROEC-UHFFFAOYSA-N 0 0 450.482 6.595 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000009086516 554888818 /nfs/dbraw/zinc/88/88/18/554888818.db2.gz DZVOUJLBMPENSE-WTYVLRPYSA-N 0 0 456.517 5.755 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(Cl)cc2Cl)nc(-c2cccs2)c2c1CCCC2 ZINC000009113648 554900774 /nfs/dbraw/zinc/90/07/74/554900774.db2.gz VEGCESNHPAKBKT-UHFFFAOYSA-N 0 0 459.423 6.842 50 30 JKEARN N#Cc1c(SCCCn2c(=O)[nH]c3ccccc32)nc(-c2cccs2)cc1C(F)(F)F ZINC000009113837 554900982 /nfs/dbraw/zinc/90/09/82/554900982.db2.gz KKFGOACKECNDKV-UHFFFAOYSA-N 0 0 460.506 5.526 50 30 JKEARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2Sc2ccccc2C#N)c1 ZINC000009126540 554920557 /nfs/dbraw/zinc/92/05/57/554920557.db2.gz VKLONBGVCKHZRQ-UHFFFAOYSA-N 0 0 495.626 5.001 50 30 JKEARN N#Cc1c(SCC[S@@](=O)Cc2ccc(Cl)cc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000009129263 554927281 /nfs/dbraw/zinc/92/72/81/554927281.db2.gz VVALVTJXLINZBJ-YTTGMZPUSA-N 0 0 495.094 7.043 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1 ZINC000009129407 554927654 /nfs/dbraw/zinc/92/76/54/554927654.db2.gz YICUHVZBAHMHPA-UHFFFAOYSA-N 0 0 459.962 5.249 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(F)cc1 ZINC000009154180 554944630 /nfs/dbraw/zinc/94/46/30/554944630.db2.gz HLYLJSJVARTNLF-UHFFFAOYSA-N 0 0 463.563 5.174 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2nc3ccc(F)cc3s2)c1 ZINC000009167898 554952102 /nfs/dbraw/zinc/95/21/02/554952102.db2.gz HPSWDPLLGOSAOF-UHFFFAOYSA-N 0 0 462.531 5.290 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCCn2ccnc2)c1Cc1ccccc1Cl ZINC000009210909 554980468 /nfs/dbraw/zinc/98/04/68/554980468.db2.gz JFFJCQRXHJMBNT-UHFFFAOYSA-N 0 0 454.965 5.611 50 30 JKEARN CC(=O)Nc1ccc(Nc2c(Cc3ccc(C)cc3)c(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000009210933 554980484 /nfs/dbraw/zinc/98/04/84/554980484.db2.gz LHKJTFAUROZMRO-UHFFFAOYSA-N 0 0 459.553 6.269 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3ncn(-c4ccccc4)n3)sc2C1 ZINC000009234861 555008740 /nfs/dbraw/zinc/00/87/40/555008740.db2.gz LAPOPOQERYLIRR-HNNXBMFYSA-N 0 0 451.621 5.082 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000009235958 555010087 /nfs/dbraw/zinc/01/00/87/555010087.db2.gz WBMPHPLCRYIDMC-QFIPXVFZSA-N 0 0 490.556 6.417 50 30 JKEARN N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000009264555 555039673 /nfs/dbraw/zinc/03/96/73/555039673.db2.gz MWJXWHVIGFPUNW-YDZHTSKRSA-N 0 0 452.901 5.312 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000009270429 555044535 /nfs/dbraw/zinc/04/45/35/555044535.db2.gz SRDOTCPLHRZRGE-FQEVSTJZSA-N 0 0 459.424 5.300 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009270341 555044545 /nfs/dbraw/zinc/04/45/45/555044545.db2.gz DHQGGZGGIPPLNX-JOCHJYFZSA-N 0 0 474.538 5.606 50 30 JKEARN Cc1c(Nc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n32)c(=O)n(-c2ccccc2)n1C ZINC000009272417 555045112 /nfs/dbraw/zinc/04/51/12/555045112.db2.gz OOFBLDGCKQKQMI-UHFFFAOYSA-N 0 0 478.600 5.798 50 30 JKEARN CCOc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nnc2-c2ccccc2OC)cc1 ZINC000009283837 555055896 /nfs/dbraw/zinc/05/58/96/555055896.db2.gz MEBWQXZUGXGIRQ-UHFFFAOYSA-N 0 0 491.598 5.006 50 30 JKEARN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000009294940 555069666 /nfs/dbraw/zinc/06/96/66/555069666.db2.gz QTLQODGSHCYKLX-ZVHZXABRSA-N 0 0 472.591 5.547 50 30 JKEARN Cc1ccc(Nc2sc(C(=O)Nc3ccccc3C#N)c(N)c2C(=O)Nc2ccccc2F)cc1 ZINC000009373147 555134698 /nfs/dbraw/zinc/13/46/98/555134698.db2.gz OJHATTXDWYJSNH-QHCPKHFHSA-N 0 0 485.544 5.042 50 30 JKEARN COc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000009375915 555136690 /nfs/dbraw/zinc/13/66/90/555136690.db2.gz LXOBNCROHONORN-CYBMUJFWSA-N 0 0 454.577 5.067 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000009380251 555142147 /nfs/dbraw/zinc/14/21/47/555142147.db2.gz HTBXFNSXXISBIY-UHFFFAOYSA-N 0 0 497.845 6.890 50 30 JKEARN Cc1c(C#N)c(NC(=O)c2ccccc2Oc2ccccc2)sc1Cc1ccc2c(c1)OCO2 ZINC000009390674 555151899 /nfs/dbraw/zinc/15/18/99/555151899.db2.gz SQPWWWWEZANTHM-UHFFFAOYSA-N 0 0 468.534 6.292 50 30 JKEARN Cc1c(C#N)c(NC(=O)C(c2ccccc2)c2ccccc2)sc1Cc1ccc2c(c1)OCO2 ZINC000009390684 555151906 /nfs/dbraw/zinc/15/19/06/555151906.db2.gz WKEAYTGARZCVIH-UHFFFAOYSA-N 0 0 466.562 6.018 50 30 JKEARN Cc1c(C#N)c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc1Cc1ccc2c(c1)OCO2 ZINC000009390686 555151925 /nfs/dbraw/zinc/15/19/25/555151925.db2.gz WSZZLKYIQKWGSX-UHFFFAOYSA-N 0 0 477.523 5.623 50 30 JKEARN CC[C@H](C)c1ccccc1OCCCn1cc(C=NN=c2[nH]c3ccccc3s2)c2ccccc21 ZINC000009425297 555189863 /nfs/dbraw/zinc/18/98/63/555189863.db2.gz FELZZOSWRXAIJO-DDBXXPGKSA-N 0 0 482.653 7.680 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000009435058 555205926 /nfs/dbraw/zinc/20/59/26/555205926.db2.gz QGZCXRGPBHLBND-FYSMJZIKSA-N 0 0 453.629 5.965 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000009461605 555229540 /nfs/dbraw/zinc/22/95/40/555229540.db2.gz XWWSASPJWGXJIL-UKAZCEGMSA-N 0 0 450.007 6.518 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Cc3cccs3)n1C1CC1)CCCCC2 ZINC000009463798 555234493 /nfs/dbraw/zinc/23/44/93/555234493.db2.gz UFEJTZYMBPUHBS-UHFFFAOYSA-N 0 0 469.661 5.198 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009463972 555234992 /nfs/dbraw/zinc/23/49/92/555234992.db2.gz FRLZJBRLEXCIQV-CRICUBBOSA-N 0 0 473.956 5.484 50 30 JKEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1C#N ZINC000009469121 555250259 /nfs/dbraw/zinc/25/02/59/555250259.db2.gz NMVCCAPWVXMBGA-UHFFFAOYSA-N 0 0 492.605 5.491 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)sc2C1 ZINC000009494041 555277548 /nfs/dbraw/zinc/27/75/48/555277548.db2.gz DXJZXWVYIMKUBR-SECBINFHSA-N 0 0 485.944 5.190 50 30 JKEARN N#Cc1ccsc1NC(=O)CSc1nnc(Cc2cccc3ccccc32)n1C1CCCCC1 ZINC000009632760 555334452 /nfs/dbraw/zinc/33/44/52/555334452.db2.gz FQPAIBUNQKABHO-UHFFFAOYSA-N 0 0 487.654 6.191 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 ZINC000013138205 555335026 /nfs/dbraw/zinc/33/50/26/555335026.db2.gz HWQYLCXIEMCPRQ-UHFFFAOYSA-N 0 0 482.613 5.044 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@@]12C#N ZINC000013142291 555340993 /nfs/dbraw/zinc/34/09/93/555340993.db2.gz FVGRHJMGMRLGAA-PUHATCMVSA-N 0 0 453.681 5.346 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N ZINC000013142292 555341097 /nfs/dbraw/zinc/34/10/97/555341097.db2.gz FVGRHJMGMRLGAA-PMVMPFDFSA-N 0 0 453.681 5.346 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@@H](c1ccc(F)cc1)N2 ZINC000009635899 555343584 /nfs/dbraw/zinc/34/35/84/555343584.db2.gz RGPLZVQNNBDYQI-WBBHLRKXSA-N 0 0 488.562 7.036 50 30 JKEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(-c4nc5ccccc5s4)s3)sc2C1 ZINC000009640067 555349803 /nfs/dbraw/zinc/34/98/03/555349803.db2.gz AOODDOFZZVJNDK-UHFFFAOYSA-N 0 0 494.623 5.725 50 30 JKEARN COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000009640724 555350990 /nfs/dbraw/zinc/35/09/90/555350990.db2.gz SJNXVPOIVKKDPM-OAQYLSRUSA-N 0 0 460.839 5.998 50 30 JKEARN C=CCN(C(=O)Cn1c(COc2ccccc2)nc2ccccc21)c1nc2c(s1)CCCC2 ZINC000013149822 555353905 /nfs/dbraw/zinc/35/39/05/555353905.db2.gz QTQZGOWLLORMLO-UHFFFAOYSA-N 0 0 458.587 5.170 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)sc2C1 ZINC000009645798 555358553 /nfs/dbraw/zinc/35/85/53/555358553.db2.gz LRZFTUAJOQPAGD-ZDUSSCGKSA-N 0 0 469.661 5.054 50 30 JKEARN Cc1cccc(C(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C[C@H]2CCCO2)c1 ZINC000009659775 555363387 /nfs/dbraw/zinc/36/33/87/555363387.db2.gz XEMQMQTWFIMFDY-RUZDIDTESA-N 0 0 461.565 6.434 50 30 JKEARN Cc1cccc(C(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C[C@@H]2CCCO2)c1 ZINC000009659774 555363403 /nfs/dbraw/zinc/36/34/03/555363403.db2.gz XEMQMQTWFIMFDY-VWLOTQADSA-N 0 0 461.565 6.434 50 30 JKEARN N#Cc1c2c(c(-c3ccc(Cl)cc3)nc1SCCOc1ccc(Br)cc1)CCCC2 ZINC000013282884 555370892 /nfs/dbraw/zinc/37/08/92/555370892.db2.gz ZYBOEHQVLLONEB-UHFFFAOYSA-N 0 0 499.861 7.086 50 30 JKEARN N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCc1ccccc1C(F)(F)F ZINC000013282914 555371073 /nfs/dbraw/zinc/37/10/73/555371073.db2.gz LBMTUVVFMXDSSZ-UHFFFAOYSA-N 0 0 458.555 7.721 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(C)c(Cl)c2)c1 ZINC000013286113 555371640 /nfs/dbraw/zinc/37/16/40/555371640.db2.gz NHJFAXGKKADSRN-SMTACHQSSA-N 0 0 478.042 7.136 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(C)c(C)c2)c1 ZINC000013286131 555371748 /nfs/dbraw/zinc/37/17/48/555371748.db2.gz BEQVCRBYFDNPGG-CNPBBGJZSA-N 0 0 492.069 7.444 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\CCc2ccccc2)c1 ZINC000013286061 555371778 /nfs/dbraw/zinc/37/17/78/555371778.db2.gz LCKMCIKCELRLSC-SCMILFJUSA-N 0 0 457.624 6.085 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(c3cccc(C)c3)C1=O)S2 ZINC000013286303 555371944 /nfs/dbraw/zinc/37/19/44/555371944.db2.gz AEHPMPNFPNRTFB-SCMILFJUSA-N 0 0 473.623 6.491 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(Oc2ccccc2)cc1 ZINC000013286334 555372000 /nfs/dbraw/zinc/37/20/00/555372000.db2.gz TZWJNWWCOXZVTL-GZCDXWOBSA-N 0 0 487.650 7.253 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\[C@@H](C)c1ccccc1 ZINC000013286462 555372450 /nfs/dbraw/zinc/37/24/50/555372450.db2.gz RRLVJXZLFWVVNF-VLSWEMGBSA-N 0 0 453.633 5.899 50 30 JKEARN O=C1Nc2c(cc(Br)cc2Br)C1=NNc1ccc(C(F)(F)F)cn1 ZINC000013301418 555372850 /nfs/dbraw/zinc/37/28/50/555372850.db2.gz GSCNKGAUCVHQQF-UHFFFAOYSA-N 0 0 464.039 5.043 50 30 JKEARN O=S(=O)(CNC(=NC(=S)N(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000013304060 555374093 /nfs/dbraw/zinc/37/40/93/555374093.db2.gz BWZPBIVPEYKSLD-UHFFFAOYSA-N 0 0 485.634 5.577 50 30 JKEARN CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1Cc1ccccc1 ZINC000013306195 555374951 /nfs/dbraw/zinc/37/49/51/555374951.db2.gz STNXDBAJWLGYKM-SSEVLGFUSA-N 0 0 497.649 6.164 50 30 JKEARN COc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2ccccc2)cc1Cl ZINC000009665110 555375554 /nfs/dbraw/zinc/37/55/54/555375554.db2.gz GRZUUVXDKMSKFO-UHFFFAOYSA-N 0 0 475.961 5.199 50 30 JKEARN C=CCN1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(Br)cc32)CC1 ZINC000013321619 555375590 /nfs/dbraw/zinc/37/55/90/555375590.db2.gz DQMDWFBLLORPRR-UHFFFAOYSA-N 0 0 464.407 5.225 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000009668262 555382053 /nfs/dbraw/zinc/38/20/53/555382053.db2.gz IBVALZBOXFUFLK-UXHLAJHPSA-N 0 0 499.636 7.090 50 30 JKEARN CCOc1cc(CN=Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1cccc(Cl)c1 ZINC000009668260 555382163 /nfs/dbraw/zinc/38/21/63/555382163.db2.gz KMQMDFXCGDFCCM-LQKURTRISA-N 0 0 492.000 6.836 50 30 JKEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCCCc4ccccc4)nnc3c2CO1 ZINC000009581082 555387476 /nfs/dbraw/zinc/38/74/76/555387476.db2.gz CQKPUURGZXOTGW-UHFFFAOYSA-N 0 0 469.614 5.921 50 30 JKEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1OC ZINC000013362072 555387599 /nfs/dbraw/zinc/38/75/99/555387599.db2.gz VZIVOMNKZIZRLV-HSZRJFAPSA-N 0 0 465.553 5.895 50 30 JKEARN C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000009671193 555389953 /nfs/dbraw/zinc/38/99/53/555389953.db2.gz GZZOXYFOUPOJAE-AWEZNQCLSA-N 0 0 495.395 5.627 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013424067 555398191 /nfs/dbraw/zinc/39/81/91/555398191.db2.gz JMJWMSJRMKHAHH-LAJDHHRJSA-N 0 0 455.889 5.339 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000013453152 555400886 /nfs/dbraw/zinc/40/08/86/555400886.db2.gz VJBUUUDBNPBKAF-RJYGXOMWSA-N 0 0 483.655 5.456 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)c1 ZINC000009593422 555408719 /nfs/dbraw/zinc/40/87/19/555408719.db2.gz VKUYCQDTHBZYMA-AREMUKBSSA-N 0 0 485.511 5.293 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(nc(SCCCC(=O)c3ccc(F)cc3)c(C#N)c2-c2cccs2)C1 ZINC000009597243 555414001 /nfs/dbraw/zinc/41/40/01/555414001.db2.gz YPSRQZDAHRVFCD-IBGZPJMESA-N 0 0 492.685 7.727 50 30 JKEARN COc1ccc2c(c1)CCc1c(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)noc1-2 ZINC000009597960 555415381 /nfs/dbraw/zinc/41/53/81/555415381.db2.gz WFZSOGLSFMECFP-HNNXBMFYSA-N 0 0 461.587 5.785 50 30 JKEARN COC(=O)c1ccc([C@@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009600973 555424688 /nfs/dbraw/zinc/42/46/88/555424688.db2.gz YJHPXUYTSYFHDK-QYBDOPJKSA-N 0 0 493.390 6.760 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000009601055 555424952 /nfs/dbraw/zinc/42/49/52/555424952.db2.gz YODCGVZUKMQBDT-JOCHJYFZSA-N 0 0 490.968 6.131 50 30 JKEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCc4cccc(C)c4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009608840 555436720 /nfs/dbraw/zinc/43/67/20/555436720.db2.gz JKMWVFKBEFYAGG-QFIPXVFZSA-N 0 0 487.625 5.580 50 30 JKEARN Cc1cccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N3)c1 ZINC000009608884 555437118 /nfs/dbraw/zinc/43/71/18/555437118.db2.gz IQSJNWOXFPZCBT-NRFANRHFSA-N 0 0 475.589 5.710 50 30 JKEARN C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 ZINC000009713688 555440625 /nfs/dbraw/zinc/44/06/25/555440625.db2.gz GPIRECNIQXGMMD-YWZLYKJASA-N 0 0 466.998 5.347 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)cc1Cl ZINC000009612664 555446544 /nfs/dbraw/zinc/44/65/44/555446544.db2.gz PXPPRSSAXHKXRT-UHFFFAOYSA-N 0 0 472.039 5.691 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)S/C2=N\c2ccccc2)cc1 ZINC000009720642 555452510 /nfs/dbraw/zinc/45/25/10/555452510.db2.gz KNOBLCBMUCVBKT-WTTGCPTKSA-N 0 0 476.554 5.222 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C4CC4)n3C3CC3)sc2C1 ZINC000009727559 555461348 /nfs/dbraw/zinc/46/13/48/555461348.db2.gz PDRDDLLJQJXQBQ-CQSZACIVSA-N 0 0 455.653 5.305 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2-c2ccc(C)cc2)cc1 ZINC000009631842 555461626 /nfs/dbraw/zinc/46/16/26/555461626.db2.gz AXTOUZPCSFAJSJ-UHFFFAOYSA-N 0 0 483.597 5.290 50 30 JKEARN O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)CCC/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000009730622 555466283 /nfs/dbraw/zinc/46/62/83/555466283.db2.gz CFPVWXYVGJLKGF-WECXDZCISA-N 0 0 486.611 8.065 50 30 JKEARN CCCCCCc1ccc(OCCn2cc(/C=N/NC(=S)Nc3ccccc3)c3ccccc32)cc1 ZINC000009730621 555466333 /nfs/dbraw/zinc/46/63/33/555466333.db2.gz BIPFCADXUVYADN-DFKUXCBWSA-N 0 0 498.696 7.164 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc(=O)c3c(-c4cccs4)csc3[nH]1)CCCC2 ZINC000009742368 555473931 /nfs/dbraw/zinc/47/39/31/555473931.db2.gz AUSFAHVRRUGKMO-UHFFFAOYSA-N 0 0 484.653 5.256 50 30 JKEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1OCc1ccccc1 ZINC000013510964 555482783 /nfs/dbraw/zinc/48/27/83/555482783.db2.gz LZGBTXMMHNNCIV-SAPNQHFASA-N 0 0 465.505 6.649 50 30 JKEARN CO[C@H]1C(=O)C(C)=C(CC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@@H]1OC ZINC000013514018 555484796 /nfs/dbraw/zinc/48/47/96/555484796.db2.gz MDLQEORKYVBTDV-WVOBTBSUSA-N 0 0 456.667 7.021 50 30 JKEARN COc1ccc(C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)c2nc3ccccc3o2)cc1OC ZINC000013548599 555490590 /nfs/dbraw/zinc/49/05/90/555490590.db2.gz GBEGQMODCMWZMI-BWAHOGKJSA-N 0 0 491.543 6.848 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccs3)cc2)c1 ZINC000013549716 555491101 /nfs/dbraw/zinc/49/11/01/555491101.db2.gz CPQTUMNZSKCJCA-AREMUKBSSA-N 0 0 496.588 5.809 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000013550267 555491261 /nfs/dbraw/zinc/49/12/61/555491261.db2.gz JNYAIRXEFWBBHH-FPTDNZKUSA-N 0 0 455.341 6.257 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)cc2)c1 ZINC000013553120 555493184 /nfs/dbraw/zinc/49/31/84/555493184.db2.gz QUKVNXIHUKEQLC-MHZLTWQESA-N 0 0 497.522 6.085 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019832335 555506034 /nfs/dbraw/zinc/50/60/34/555506034.db2.gz CASFZXDAXQXEDV-CYFREDJKSA-N 0 0 480.402 5.762 50 30 JKEARN CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000013568505 555506495 /nfs/dbraw/zinc/50/64/95/555506495.db2.gz MVXAVWCZCIWJBG-GDJIYFAZSA-N 0 0 453.542 5.461 50 30 JKEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC ZINC000013568654 555506867 /nfs/dbraw/zinc/50/68/67/555506867.db2.gz GFGQXOOQTYDPFE-PXNSSMCTSA-N 0 0 463.574 5.014 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000013568688 555507095 /nfs/dbraw/zinc/50/70/95/555507095.db2.gz VHBXTIOKRDWOSA-YOEHRIQHSA-N 0 0 460.357 5.405 50 30 JKEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc(OC)c1OC ZINC000013568684 555507104 /nfs/dbraw/zinc/50/71/04/555507104.db2.gz OACUZFPONIGWPH-XLIONFOSSA-N 0 0 463.574 5.014 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000013569311 555507590 /nfs/dbraw/zinc/50/75/90/555507590.db2.gz VGKBPRXAXZDNGV-QHCPKHFHSA-N 0 0 499.548 5.858 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccs2)cc1C ZINC000013570302 555508353 /nfs/dbraw/zinc/50/83/53/555508353.db2.gz HUIHNHMBGYIQIG-NRFANRHFSA-N 0 0 476.579 5.766 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000013570605 555508932 /nfs/dbraw/zinc/50/89/32/555508932.db2.gz LKZKYSHBYODNQQ-RUZDIDTESA-N 0 0 479.617 5.552 50 30 JKEARN N#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(Br)cc3)o1)CCCCCC2 ZINC000019841003 555509048 /nfs/dbraw/zinc/50/90/48/555509048.db2.gz CZDYGKOWSQTXLP-UHFFFAOYSA-N 0 0 452.352 5.796 50 30 JKEARN O=C(NC(NCCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 ZINC000019848255 555509851 /nfs/dbraw/zinc/50/98/51/555509851.db2.gz KQQONTFXTYDIRI-UHFFFAOYSA-N 0 0 466.441 5.573 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019848682 555510197 /nfs/dbraw/zinc/51/01/97/555510197.db2.gz FLMUQYVKSWQFCH-XMMPIXPASA-N 0 0 496.003 5.444 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000019848608 555510231 /nfs/dbraw/zinc/51/02/31/555510231.db2.gz MOJKGZFCNBQZJO-PMERELPUSA-N 0 0 493.603 6.019 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000013571635 555510241 /nfs/dbraw/zinc/51/02/41/555510241.db2.gz URKMVRUXXHWNGU-QFIPXVFZSA-N 0 0 474.513 5.486 50 30 JKEARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000019848759 555510534 /nfs/dbraw/zinc/51/05/34/555510534.db2.gz NVBAHXNLPYABFJ-XDHUDOTRSA-N 0 0 467.587 5.023 50 30 JKEARN COc1ccccc1/C=N/OCc1nc2c3c(ncn2n1)oc(-c1ccccc1)c3-c1ccccc1 ZINC000013572386 555510922 /nfs/dbraw/zinc/51/09/22/555510922.db2.gz UJFYTDDGPRBHJC-OKCVXOCRSA-N 0 0 475.508 5.764 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1c(F)c(F)c(F)c(F)c1F ZINC000019850880 555511259 /nfs/dbraw/zinc/51/12/59/555511259.db2.gz CIMYHJURTQPFIY-UHFFFAOYSA-N 0 0 475.417 5.364 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 ZINC000013573950 555512419 /nfs/dbraw/zinc/51/24/19/555512419.db2.gz FRKHSNBSCPNGDB-UHFFFAOYSA-N 0 0 451.507 6.468 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000019855282 555512451 /nfs/dbraw/zinc/51/24/51/555512451.db2.gz DVNBONSMJFOSOH-HSZRJFAPSA-N 0 0 482.374 5.169 50 30 JKEARN CC(C)Cc1ccc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1 ZINC000013574713 555512963 /nfs/dbraw/zinc/51/29/63/555512963.db2.gz POWVAPBPEXMYSP-ZRDIBKRKSA-N 0 0 461.612 6.287 50 30 JKEARN Nc1c2ccc(-c3ccc(F)cc3)nc2sc1C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000013574749 555512986 /nfs/dbraw/zinc/51/29/86/555512986.db2.gz XLNVNGAZLRLJFL-SDNWHVSQSA-N 0 0 499.592 6.895 50 30 JKEARN N#Cc1cc2c(nc1Sc1cc([N+](=O)[O-])ccc1C(=O)Oc1ccc(Cl)cc1)CCCCC2 ZINC000013574912 555513430 /nfs/dbraw/zinc/51/34/30/555513430.db2.gz MWXKWUKACFLTKF-UHFFFAOYSA-N 0 0 479.945 6.154 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)cc1C ZINC000013575397 555513984 /nfs/dbraw/zinc/51/39/84/555513984.db2.gz KIHXLVOTGXXDOF-UHFFFAOYSA-N 0 0 454.511 6.059 50 30 JKEARN C[C@H](Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000013575659 555514251 /nfs/dbraw/zinc/51/42/51/555514251.db2.gz KMSJKRRTCZSTBH-PCUGXKRQSA-N 0 0 459.596 5.519 50 30 JKEARN Cc1cccc(-c2cc(-c3cccc4ccccc43)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1 ZINC000013575790 555514658 /nfs/dbraw/zinc/51/46/58/555514658.db2.gz DGBHAKZEIBDUAB-UHFFFAOYSA-N 0 0 474.545 7.203 50 30 JKEARN CCOc1ccc([C@@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000013576687 555515894 /nfs/dbraw/zinc/51/58/94/555515894.db2.gz RXYCSMQYHVTGNB-NRFANRHFSA-N 0 0 489.612 5.751 50 30 biogenic JKEARN N#Cc1ccc(-c2ccccc2)nc1SCCC(=O)OCC(=O)c1ccc(Br)cc1 ZINC000013579599 555518584 /nfs/dbraw/zinc/51/85/84/555518584.db2.gz OYNPJBOZQSYYAX-UHFFFAOYSA-N 0 0 481.371 5.291 50 30 JKEARN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000013582208 555520104 /nfs/dbraw/zinc/52/01/04/555520104.db2.gz ATLAYYSADJPFQP-DHRITJCHSA-N 0 0 455.370 6.002 50 30 JKEARN COc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000013583712 555520768 /nfs/dbraw/zinc/52/07/68/555520768.db2.gz NYYAWSINHFPGQF-WSGVFEOCSA-N 0 0 489.619 5.882 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019867129 555521387 /nfs/dbraw/zinc/52/13/87/555521387.db2.gz ATXFRLZYZPMDET-MUAVYFROSA-N 0 0 493.559 5.520 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019867123 555521418 /nfs/dbraw/zinc/52/14/18/555521418.db2.gz ATXFRLZYZPMDET-RNWIMVQKSA-N 0 0 493.559 5.520 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC=C)C2=O)cc1C ZINC000019878973 555524872 /nfs/dbraw/zinc/52/48/72/555524872.db2.gz WVWHPWCMHVRWPW-XQNSMLJCSA-N 0 0 473.623 5.800 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3ccc(C(C)(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000013591089 555525492 /nfs/dbraw/zinc/52/54/92/555525492.db2.gz XLRCXNYMFFLEMA-HSZRJFAPSA-N 0 0 471.641 6.641 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O ZINC000019880989 555526302 /nfs/dbraw/zinc/52/63/02/555526302.db2.gz KUQWWJYTNKBYGY-XDHUDOTRSA-N 0 0 481.976 5.367 50 30 JKEARN COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000019881118 555526677 /nfs/dbraw/zinc/52/66/77/555526677.db2.gz DNUFETBHRMAFEB-BTYSJIOQSA-N 0 0 495.575 5.506 50 30 JKEARN C=C(Br)CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3 ZINC000013597224 555529454 /nfs/dbraw/zinc/52/94/54/555529454.db2.gz ZIZRYALVFSRLBM-UHFFFAOYSA-N 0 0 454.418 6.396 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000019890197 555529508 /nfs/dbraw/zinc/52/95/08/555529508.db2.gz NGJDKESZEKWEHB-HSZRJFAPSA-N 0 0 484.518 5.957 50 30 JKEARN COc1ccc(OC)c([C@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000019890908 555530188 /nfs/dbraw/zinc/53/01/88/555530188.db2.gz PSYKUQJDMPDXNT-JOCHJYFZSA-N 0 0 462.575 5.069 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F ZINC000019892361 555530974 /nfs/dbraw/zinc/53/09/74/555530974.db2.gz DVVNTCYYPQKXNA-XHCCPWGMSA-N 0 0 493.575 5.548 50 30 JKEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccccc34)c(C)c2cc1Cl ZINC000013609818 555533506 /nfs/dbraw/zinc/53/35/06/555533506.db2.gz CHZMBLLHNWMTRE-UHFFFAOYSA-N 0 0 464.949 5.092 50 30 JKEARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000013614636 555535666 /nfs/dbraw/zinc/53/56/66/555535666.db2.gz FUEPIRKBOKHUFN-PWKIUMOWSA-N 0 0 460.515 5.068 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC2c3ccccc3C(=Cc3ccc(Cl)cc3)c3ccccc32)c([N+](=O)[O-])c1 ZINC000013617280 555536947 /nfs/dbraw/zinc/53/69/47/555536947.db2.gz MNQCNOMYIPBHNC-UHFFFAOYSA-N 0 0 496.910 6.923 50 30 JKEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(C5CCCCCC5)c4ncn3n2)cc1OC ZINC000013623624 555537846 /nfs/dbraw/zinc/53/78/46/555537846.db2.gz KMUMIFQHBTXYQZ-CCVNUDIWSA-N 0 0 476.581 5.159 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccco3)nc3onc(-c4ccccc4)c31)CCCCC2 ZINC000013641360 555547539 /nfs/dbraw/zinc/54/75/39/555547539.db2.gz YOZXUXIUTROHGN-UHFFFAOYSA-N 0 0 480.549 6.604 50 30 JKEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c2c(n1)onc2-c1ccc2c(c1)OCO2 ZINC000013641180 555547560 /nfs/dbraw/zinc/54/75/60/555547560.db2.gz BWJFNRGMLBOHQH-GFCCVEGCSA-N 0 0 472.526 5.237 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000013655265 555555036 /nfs/dbraw/zinc/55/50/36/555555036.db2.gz LZOGNYOJJMPABI-YVNNLAQVSA-N 0 0 494.883 5.059 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019938737 555557243 /nfs/dbraw/zinc/55/72/43/555557243.db2.gz VMJPEJBARNJQMM-DWACAAAGSA-N 0 0 470.613 5.600 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccc(F)cc1 ZINC000013681421 555574325 /nfs/dbraw/zinc/57/43/25/555574325.db2.gz PVNLJBIZJQOSJM-NKVSQWTQSA-N 0 0 452.821 5.181 50 30 JKEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000019972796 555574429 /nfs/dbraw/zinc/57/44/29/555574429.db2.gz QIWBJYWIZPRIQA-UQBPGWFLSA-N 0 0 491.609 5.382 50 30 JKEARN CC(C)Oc1ccc(-c2nc3ccccc3c(N=NCc3ccc(Cl)cc3Cl)n2)cc1 ZINC000013686140 555579766 /nfs/dbraw/zinc/57/97/66/555579766.db2.gz KKPSYBNXFXGJJY-MZJWZYIUSA-N 0 0 451.357 6.837 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3F)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000013687578 555580827 /nfs/dbraw/zinc/58/08/27/555580827.db2.gz DDZWCWVEMCGXLL-SQVRLAAPSA-N 0 0 495.551 5.176 50 30 JKEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(c1nc2ccccc2s1)c1ccc(C(C)C)cc1 ZINC000009981037 555581287 /nfs/dbraw/zinc/58/12/87/555581287.db2.gz CNMCZHALPVQULM-UHFFFAOYSA-N 0 0 470.598 5.894 50 30 JKEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 ZINC000020006682 555581381 /nfs/dbraw/zinc/58/13/81/555581381.db2.gz WOGZXBVNCMERPD-UHFFFAOYSA-N 0 0 482.403 5.348 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@H]3c2ccco2)cc1 ZINC000013688413 555581621 /nfs/dbraw/zinc/58/16/21/555581621.db2.gz RNTCDTVJDIWCCC-DFXYEROKSA-N 0 0 494.616 6.793 50 30 JKEARN Cc1ccc(C2C=C(N=Nc3nc4ccccc4c(-c4ccccc4)n3)C[C@H](c3ccc(C)cc3)C2)cc1 ZINC000013688430 555581663 /nfs/dbraw/zinc/58/16/63/555581663.db2.gz CVCLYVSZIYGEAO-GPGJBDEBSA-N 0 0 494.642 8.343 50 30 JKEARN Cc1ccc(C2C=C(N=Nc3nc4ccccc4c(-c4ccccc4)n3)C[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000013688433 555581668 /nfs/dbraw/zinc/58/16/68/555581668.db2.gz CVCLYVSZIYGEAO-OPFNSFCMSA-N 0 0 494.642 8.343 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)c1 ZINC000009984202 555583685 /nfs/dbraw/zinc/58/36/85/555583685.db2.gz YHQWOTJLJYCAJJ-UHFFFAOYSA-N 0 0 459.962 5.249 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCCS(=O)(=O)Cc3ccccc3)n2)cc1 ZINC000009993056 555587603 /nfs/dbraw/zinc/58/76/03/555587603.db2.gz YOCZAGZPPSKVHR-UHFFFAOYSA-N 0 0 484.646 6.303 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@H](O)C[S@](=O)Cc3ccccc3)n2)cc1 ZINC000009993180 555587878 /nfs/dbraw/zinc/58/78/78/555587878.db2.gz VFSIQDIGAKMPHB-LHAPQZOASA-N 0 0 498.673 5.998 50 30 JKEARN N#Cc1cc2c(N)c(C(=O)Nc3ccccc3SCc3ccc(Cl)cc3)sc2nc1N ZINC000020029334 555604498 /nfs/dbraw/zinc/60/44/98/555604498.db2.gz NVWDGSCIEDPDKE-UHFFFAOYSA-N 0 0 465.991 5.530 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000013748848 555607707 /nfs/dbraw/zinc/60/77/07/555607707.db2.gz RVZXYUXLZSZTTC-UHFFFAOYSA-N 0 0 453.633 5.377 50 30 JKEARN CC(N=Nc1nc(-c2ccc(Cl)cc2Cl)nc2ccccc21)c1ccc(Br)cc1 ZINC000013756766 555610889 /nfs/dbraw/zinc/61/08/89/555610889.db2.gz ZOJBNYGAVVZEOH-XODNFHPESA-N 0 0 486.200 7.202 50 30 JKEARN CCCCCOc1ccc(/C(CCCC/C(=N\O)c2ccc(OCCCCC)cc2)=N/O)cc1 ZINC000013764735 555612866 /nfs/dbraw/zinc/61/28/66/555612866.db2.gz PBPLCALUYRYQNP-QAVVBOBSSA-N 0 0 468.638 7.442 50 30 JKEARN COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1Br ZINC000013775310 555616005 /nfs/dbraw/zinc/61/60/05/555616005.db2.gz GFXPFOLVYQBWBK-WYMLVPIESA-N 0 0 473.370 6.515 50 30 JKEARN COc1ccc(C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)Sc2nnc(-c3ccccc3)o2)c(F)c1 ZINC000013775252 555616132 /nfs/dbraw/zinc/61/61/32/555616132.db2.gz CSYKXRBGFSLONV-HPNDGRJYSA-N 0 0 493.476 5.193 50 30 JKEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccc(Cl)c(Cl)c3)c2ncn1-c1ccccc1 ZINC000013776364 555616440 /nfs/dbraw/zinc/61/64/40/555616440.db2.gz RZATVVIAOVCUKM-VFLNYLIXSA-N 0 0 485.334 5.473 50 30 JKEARN C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1)\c1ccccc1 ZINC000013787234 555619427 /nfs/dbraw/zinc/61/94/27/555619427.db2.gz HQUYBEWGXSYUQS-ZZEVNCIZSA-N 0 0 483.531 6.114 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCC3)[C@@]12C#N ZINC000013801116 555621365 /nfs/dbraw/zinc/62/13/65/555621365.db2.gz JGXSHQPIXJEUSU-ZKMPZPQNSA-N 0 0 479.719 5.880 50 30 JKEARN N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000013801267 555621829 /nfs/dbraw/zinc/62/18/29/555621829.db2.gz NXMWATFJGLJSEA-SANMLTNESA-N 0 0 489.623 5.055 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000013804311 555622458 /nfs/dbraw/zinc/62/24/58/555622458.db2.gz IJSCVJJBCSWWOF-UHFFFAOYSA-N 0 0 485.451 5.922 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 ZINC000013805731 555623260 /nfs/dbraw/zinc/62/32/60/555623260.db2.gz RYHPBFTXBYXFSA-UHFFFAOYSA-N 0 0 463.788 5.278 50 30 JKEARN C=CCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000013809792 555624447 /nfs/dbraw/zinc/62/44/47/555624447.db2.gz GPJNWNGDNXJAKG-ILBGXUMGSA-N 0 0 495.804 6.910 50 30 JKEARN COc1cccc(-n2c(=O)c3c(nc2N/N=C/c2ccccc2)-c2ccccc2CC32CCCCC2)c1 ZINC000013809885 555624762 /nfs/dbraw/zinc/62/47/62/555624762.db2.gz WDOCJPZVAHKCHO-RUMWWMSVSA-N 0 0 490.607 6.112 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)c(C#N)c1-c1cccs1 ZINC000020064852 555624831 /nfs/dbraw/zinc/62/48/31/555624831.db2.gz YVDRCTNZWBMDCE-UHFFFAOYSA-N 0 0 460.371 5.173 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br ZINC000020068929 555625542 /nfs/dbraw/zinc/62/55/42/555625542.db2.gz BLQZMPZQMRUWRA-UZUQRXQVSA-N 0 0 466.375 5.374 50 30 JKEARN N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000013810572 555625832 /nfs/dbraw/zinc/62/58/32/555625832.db2.gz XMYRQYQPQYUKEX-RUZDIDTESA-N 0 0 475.596 5.012 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(C1CCCCC1)=NC2(C(F)(F)F)C(F)(F)F ZINC000020069982 555626885 /nfs/dbraw/zinc/62/68/85/555626885.db2.gz VSSMBGIWSJJISW-UHFFFAOYSA-N 0 0 486.500 6.988 50 30 JKEARN Clc1ccc(CN=Nc2nc(Nc3ccc4ccccc4c3)nc(N3CCOCC3)n2)cc1Cl ZINC000020072454 555627913 /nfs/dbraw/zinc/62/79/13/555627913.db2.gz KHJPSJCFFFSNEM-DICXZTSXSA-N 0 0 494.386 5.358 50 30 JKEARN Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000020103719 555635938 /nfs/dbraw/zinc/63/59/38/555635938.db2.gz UPOHTZSKKJWNDN-UHFFFAOYSA-N 0 0 488.071 7.534 50 30 JKEARN CCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000020103749 555635997 /nfs/dbraw/zinc/63/59/97/555635997.db2.gz FVIMNQLGSGNJEE-UHFFFAOYSA-N 0 0 499.051 7.124 50 30 JKEARN COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N/C=N/OCc1ccc(Cl)cc1Cl ZINC000013858372 555636758 /nfs/dbraw/zinc/63/67/58/555636758.db2.gz JJERCASITQPZGO-UHFFFAOYSA-N 0 0 464.280 5.218 50 30 JKEARN CCOc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Br ZINC000013880833 555639010 /nfs/dbraw/zinc/63/90/10/555639010.db2.gz KPUZRIBVZOQTPA-OQLLNIDSSA-N 0 0 472.191 6.046 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccc(Br)cc3Cl)NC2=O)cc1Cl ZINC000013880959 555639314 /nfs/dbraw/zinc/63/93/14/555639314.db2.gz QQQCSKXFWMQKBN-CHHVJCJISA-N 0 0 458.164 5.656 50 30 JKEARN Cc1ccc(/N=C2\NC(=O)/C(=C\c3cn(CC(=O)Nc4ccc(C)cc4)c4ccccc34)S2)cc1 ZINC000013880911 555639348 /nfs/dbraw/zinc/63/93/48/555639348.db2.gz UXHJNGNWTFTEHT-MFKUBSTISA-N 0 0 480.593 5.788 50 30 JKEARN O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12 ZINC000013880847 555639397 /nfs/dbraw/zinc/63/93/97/555639397.db2.gz ZMBGAUNXXVQKIN-JVWAILMASA-N 0 0 477.564 6.874 50 30 JKEARN O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 ZINC000013881366 555639970 /nfs/dbraw/zinc/63/99/70/555639970.db2.gz MKWBKTNNYMUMAJ-OATDGWNUSA-N 0 0 451.567 5.209 50 30 JKEARN O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1cccn1-c1ccc(Br)cc1 ZINC000013881555 555640177 /nfs/dbraw/zinc/64/01/77/555640177.db2.gz MGRILQCCJJETAO-PDGQHHTCSA-N 0 0 458.768 5.785 50 30 JKEARN CCN(CC)C(=O)CSc1nc(-c2ccc(OC)cc2OC)cc(-c2cccs2)c1C#N ZINC000013882003 555640193 /nfs/dbraw/zinc/64/01/93/555640193.db2.gz QOWIMFCRAKPPOB-UHFFFAOYSA-N 0 0 467.616 5.326 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)c2ccccc2n3C)C2=C(CC(C)(C)CC2=O)N1 ZINC000013882172 555640622 /nfs/dbraw/zinc/64/06/22/555640622.db2.gz QKMAXOOJVWOPTL-NDEPHWFRSA-N 0 0 490.607 5.969 50 30 JKEARN O=C(C1CC1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1c[nH]c2ccccc21 ZINC000013893976 555641538 /nfs/dbraw/zinc/64/15/38/555641538.db2.gz TYXBHWAYFSJVLY-URAOTHONSA-N 0 0 473.576 6.479 50 30 JKEARN CCc1ccc(/C(C)=N/Nc2ncc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 ZINC000013894272 555641845 /nfs/dbraw/zinc/64/18/45/555641845.db2.gz SDONEOKFEMVDJI-DHRITJCHSA-N 0 0 468.376 6.078 50 30 JKEARN O=[N+]([O-])c1ccc(OCCCOc2ccc(Cl)cc2)c(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000013894365 555641923 /nfs/dbraw/zinc/64/19/23/555641923.db2.gz FLLZLLMUNVMMRO-MFKUBSTISA-N 0 0 482.949 6.152 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(OCC)c2)SC1=S ZINC000013894695 555642159 /nfs/dbraw/zinc/64/21/59/555642159.db2.gz JDZRITDMPBNXTJ-CPNJWEJPSA-N 0 0 490.444 5.814 50 30 JKEARN Brc1ccc(-c2nc3cc(/N=C/C=C/c4cccc(Br)c4)ccc3o2)cc1 ZINC000013894509 555642225 /nfs/dbraw/zinc/64/22/25/555642225.db2.gz QVMWRPAYRJVWRJ-FGZXAJGVSA-N 0 0 482.175 7.436 50 30 JKEARN C=CCc1ccccc1OCCn1cccc1/C=C1\C(=N)N2C(c3ccccc3)=CSC2=NC1=O ZINC000013895898 555643151 /nfs/dbraw/zinc/64/31/51/555643151.db2.gz YOPBFACIEZYSLB-YHYFOJGHSA-N 0 0 480.593 5.600 50 30 JKEARN O=C(NC1CCCC1)[C@@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N(Cc1ccccc1)Cc1ccccc1 ZINC000020108500 555643468 /nfs/dbraw/zinc/64/34/68/555643468.db2.gz DPVTYIBYUDEXAH-HHHXNRCGSA-N 0 0 487.556 5.966 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000013898272 555644876 /nfs/dbraw/zinc/64/48/76/555644876.db2.gz VTTUVDAXVNXSJB-WKRVVKTRSA-N 0 0 496.626 7.434 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cn(CCCOc3ccc(Cl)cc3)c3ccccc23)SC1=S ZINC000013898520 555645147 /nfs/dbraw/zinc/64/51/47/555645147.db2.gz YYPDBKUXVVIJAY-PXLXIMEGSA-N 0 0 469.031 6.151 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000013899115 555645449 /nfs/dbraw/zinc/64/54/49/555645449.db2.gz ALRYCWIFHGBQQJ-XQNSMLJCSA-N 0 0 491.996 6.463 50 30 JKEARN O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1cccc3ccccc31)C1=C(CCCC1=O)N2 ZINC000020109820 555645897 /nfs/dbraw/zinc/64/58/97/555645897.db2.gz HQSNCFKNMZDNKA-UHFFFAOYSA-N 0 0 483.995 6.773 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc1OCC ZINC000013914397 555646421 /nfs/dbraw/zinc/64/64/21/555646421.db2.gz ZBJBCSJTVONKMX-VCHYOVAHSA-N 0 0 464.871 6.128 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccccc2Cl)c(C)cc1C ZINC000013915979 555647313 /nfs/dbraw/zinc/64/73/13/555647313.db2.gz PSHRKTWIIKAETR-RUZDIDTESA-N 0 0 465.977 5.677 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(OC)c1OC ZINC000013923847 555647603 /nfs/dbraw/zinc/64/76/03/555647603.db2.gz PQLXSVHOAKDYQW-HMILPKGGSA-N 0 0 470.569 6.000 50 30 JKEARN COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 ZINC000020111953 555649040 /nfs/dbraw/zinc/64/90/40/555649040.db2.gz MURVJQSDIIPTEC-VNCCEPCVSA-N 0 0 479.661 6.721 50 30 biogenic JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000013940774 555651713 /nfs/dbraw/zinc/65/17/13/555651713.db2.gz ZPHIGTLLTNNLPV-AQTDBHCXSA-N 0 0 474.026 5.889 50 30 JKEARN COc1cccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cccc(OC)c3OC)C2=O)c1OC ZINC000020115268 555652971 /nfs/dbraw/zinc/65/29/71/555652971.db2.gz ZRGBMJVICKCZSL-MUPYBJATSA-N 0 0 485.580 5.273 50 30 JKEARN O=C1/C(=C/c2ccc3ccccc3c2)CN(Cc2ccccc2)C/C1=C/c1cccc2ccccc12 ZINC000020115278 555653096 /nfs/dbraw/zinc/65/30/96/555653096.db2.gz DUMBYWKTHIDCDP-CLEGPLEPSA-N 0 0 465.596 7.545 50 30 JKEARN CCN1C/C(=C\c2ccccc2Br)C(=O)/C(=C\c2ccccc2Br)C1 ZINC000020115531 555653257 /nfs/dbraw/zinc/65/32/57/555653257.db2.gz NPRNKCGXSYJYRW-MJZABRMRSA-N 0 0 461.197 5.583 50 30 JKEARN CCC1C/C(=C\c2cc(Br)cs2)C(=O)/C(=C/c2cc(Br)cs2)C1 ZINC000020115574 555653340 /nfs/dbraw/zinc/65/33/40/555653340.db2.gz LMPFJTUJCITCCD-BYDSPXIWSA-N 0 0 472.267 7.191 50 30 JKEARN O=C1/C(=C/c2c(F)cccc2Cl)CC(c2ccccc2)C/C1=C\c1c(F)cccc1Cl ZINC000020115626 555653363 /nfs/dbraw/zinc/65/33/63/555653363.db2.gz VBPXYWWPUUGHAP-JSAVKQRWSA-N 0 0 455.331 7.885 50 30 JKEARN COc1ccc(-c2c3c(N)c(C(=O)Nc4ccc(Br)cc4)sc3nc(N)c2C#N)cc1 ZINC000020129765 555655449 /nfs/dbraw/zinc/65/54/49/555655449.db2.gz YELUIRCLCLGBIF-UHFFFAOYSA-N 0 0 494.374 5.023 50 30 JKEARN Cc1cc(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n2c3ccccc3nc2c1C#N ZINC000020131276 555656255 /nfs/dbraw/zinc/65/62/55/555656255.db2.gz FOBXIQPAPFSFPS-UHFFFAOYSA-N 0 0 450.373 5.297 50 30 JKEARN COc1cc(OC)c(NC=C2C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1Cl ZINC000020132857 555657328 /nfs/dbraw/zinc/65/73/28/555657328.db2.gz NXDHCIJEMJKZNS-ZVHZXABRSA-N 0 0 498.988 5.152 50 30 JKEARN CSc1cccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)c1 ZINC000020132759 555657387 /nfs/dbraw/zinc/65/73/87/555657387.db2.gz FFQNUOBPWKJJAY-HZHRSRAPSA-N 0 0 450.585 5.203 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(F)cc4Cl)nn3[C@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000020133938 555658147 /nfs/dbraw/zinc/65/81/47/555658147.db2.gz WWZAPKMGQSHRLU-HXUWFJFHSA-N 0 0 485.928 5.293 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)CCCC2=N3)c(C)c1 ZINC000020134137 555658454 /nfs/dbraw/zinc/65/84/54/555658454.db2.gz WPRVFERKVAGHGO-QFIPXVFZSA-N 0 0 461.547 5.117 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4Cl)nn32)cc1 ZINC000020134184 555658719 /nfs/dbraw/zinc/65/87/19/555658719.db2.gz OYPAKIAPVAZLQI-OAQYLSRUSA-N 0 0 470.957 5.394 50 30 JKEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020134355 555658750 /nfs/dbraw/zinc/65/87/50/555658750.db2.gz ZYIDSFDOEYXOJY-KRWDZBQOSA-N 0 0 488.451 5.625 50 30 JKEARN CN(C)c1ccc([C@@H]2c3c([nH]nc3-c3ccc([N+](=O)[O-])cc3)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020134899 555659347 /nfs/dbraw/zinc/65/93/47/555659347.db2.gz CYUYPSQMSFPWAG-NRFANRHFSA-N 0 0 457.534 5.252 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(-c3ccc([N+](=O)[O-])cc3)c1[C@H]2c1cccc(Br)c1 ZINC000020135266 555659690 /nfs/dbraw/zinc/65/96/90/555659690.db2.gz MBMRPNNGDWXBRI-IBGZPJMESA-N 0 0 493.361 5.948 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCCOc2cccc(C)c2C)SC1=S ZINC000020146322 555664715 /nfs/dbraw/zinc/66/47/15/555664715.db2.gz LVASJEVPYZFYQW-JCMHNJIXSA-N 0 0 474.047 6.192 50 30 JKEARN COc1ccc(/N=C2/NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 ZINC000014008742 555668925 /nfs/dbraw/zinc/66/89/25/555668925.db2.gz PNQGILBRTKOYMN-ZVHZXABRSA-N 0 0 473.985 6.243 50 30 JKEARN Cc1ccccc1OCc1nc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n[nH]1 ZINC000014066582 555675674 /nfs/dbraw/zinc/67/56/74/555675674.db2.gz AGIAKHRCIFDREA-HNNXBMFYSA-N 0 0 467.620 5.014 50 30 JKEARN COc1ccc(/C(C)=N/OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1 ZINC000020160073 555677080 /nfs/dbraw/zinc/67/70/80/555677080.db2.gz LYYWQCNZWLATKF-VURDCNJBSA-N 0 0 493.523 5.065 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(OC2CCCC2)cc1 ZINC000020161308 555677293 /nfs/dbraw/zinc/67/72/93/555677293.db2.gz QAQCMJGGAXZRLE-UHFFFAOYSA-N 0 0 460.430 7.052 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@H]1COc2ccccc2O1 ZINC000014069008 555677762 /nfs/dbraw/zinc/67/77/62/555677762.db2.gz WSCQTYAOKOMCEY-UQBPGWFLSA-N 0 0 498.608 5.763 50 30 JKEARN CCCc1cc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)n2c3ccccc3nc2c1C#N ZINC000020169547 555680414 /nfs/dbraw/zinc/68/04/14/555680414.db2.gz JZQQLOOTWSULIA-UHFFFAOYSA-N 0 0 478.427 5.941 50 30 JKEARN CCOC(=O)c1c(-c2ccccc2)nc2sc3c(nc(N)c(C#N)c3C)c2c1-c1ccccc1Cl ZINC000020171668 555681227 /nfs/dbraw/zinc/68/12/27/555681227.db2.gz ZDMQCKYGRWQUQG-UHFFFAOYSA-N 0 0 498.995 6.771 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1OC ZINC000014082569 555682075 /nfs/dbraw/zinc/68/20/75/555682075.db2.gz HMJINDJUJKHTDE-UHFFFAOYSA-N 0 0 477.615 5.302 50 30 JKEARN CCOc1ccc(CN=Nc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1OC ZINC000020177233 555682761 /nfs/dbraw/zinc/68/27/61/555682761.db2.gz SXWUCOQVSLASGA-JVWAILMASA-N 0 0 463.990 6.984 50 30 JKEARN Cc1cccc(N2CCN(C3=C(c4ccc(C(F)(F)F)cc4)C(=O)c4ccccc43)C[C@H]2C)c1 ZINC000020178417 555684043 /nfs/dbraw/zinc/68/40/43/555684043.db2.gz NROWSKDYSJCDOK-LJQANCHMSA-N 0 0 462.515 6.289 50 30 JKEARN CC(C)CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020181745 555689187 /nfs/dbraw/zinc/68/91/87/555689187.db2.gz JETGCRSFFRVJRP-QGZVFWFLSA-N 0 0 488.451 5.481 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2c(C)cccc2C)c1 ZINC000014128777 555697983 /nfs/dbraw/zinc/69/79/83/555697983.db2.gz IGZIAVVBNHZELK-UHFFFAOYSA-N 0 0 485.989 5.566 50 30 JKEARN CCOc1ccc(/N=C/[C@@H]2[C@@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000020213665 555708023 /nfs/dbraw/zinc/70/80/23/555708023.db2.gz VCPREKLMIRNCAD-IBVHQDITSA-N 0 0 464.949 5.703 50 30 JKEARN Cc1cccc(/N=C/[C@H]2[C@@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c2cccc(C)c2C)c1C ZINC000020213691 555708040 /nfs/dbraw/zinc/70/80/40/555708040.db2.gz GHQLUYBLHIMVDW-ANHJNJTBSA-N 0 0 467.396 6.792 50 30 JKEARN COc1cc2nc(SCc3ccc(C#N)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC ZINC000020216216 555712167 /nfs/dbraw/zinc/71/21/67/555712167.db2.gz MIIVCWSSRZYQRV-UHFFFAOYSA-N 0 0 498.524 5.034 50 30 JKEARN Clc1ccc(CO/N=C(\CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1 ZINC000020218516 555712381 /nfs/dbraw/zinc/71/23/81/555712381.db2.gz GQJRRBZBZMHRGP-AZPGRJICSA-N 0 0 454.401 5.737 50 30 JKEARN FC(F)(F)c1cccc(CON=C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000020218518 555712479 /nfs/dbraw/zinc/71/24/79/555712479.db2.gz ZKUDPBGOSNHYDU-UHFFFAOYSA-N 0 0 451.798 5.946 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=N\c2cccc(C(F)(F)F)c2)cc1 ZINC000020224112 555718072 /nfs/dbraw/zinc/71/80/72/555718072.db2.gz MGMGKRZRTYDGAN-PPDIBHTLSA-N 0 0 488.314 6.839 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)c(-c3ccccc3)o1)CCCC2 ZINC000010489942 555720872 /nfs/dbraw/zinc/72/08/72/555720872.db2.gz OMWOQCUGSIVTNH-UHFFFAOYSA-N 0 0 471.607 6.551 50 30 JKEARN C=CCN(C(=O)CSc1nnc(C2CC2)o1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000014190164 555728663 /nfs/dbraw/zinc/72/86/63/555728663.db2.gz BMYJQMAGRDEQND-UHFFFAOYSA-N 0 0 467.403 5.689 50 30 JKEARN N#Cc1cccc(/N=c2\oc3c(cc4c5c3CCCN5CCC4)cc2C(=O)Nc2cccc(F)c2)c1 ZINC000020237233 555731321 /nfs/dbraw/zinc/73/13/21/555731321.db2.gz YZAMIYPDMMZXHZ-IYOYZZHUSA-N 0 0 478.527 5.627 50 30 JKEARN CCCCOc1ccc(C=CC2=CC(=O)[C@@H](C(C)=O)[C@@H](c3ccc(OCCCC)cc3)C2)cc1 ZINC000020262969 555745056 /nfs/dbraw/zinc/74/50/56/555745056.db2.gz NJMKHCILAGUBSE-LLIOFVGUSA-N 0 0 460.614 6.946 50 30 JKEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 ZINC000014245720 555748492 /nfs/dbraw/zinc/74/84/92/555748492.db2.gz ALBLSQIHGGKWTN-UHFFFAOYSA-N 0 0 471.513 5.417 50 30 JKEARN C=CCn1c(-c2ccc(Cl)cc2)nn(CN(C)CC(=O)Nc2ccccc2Cl)c1=S ZINC000014250202 555753098 /nfs/dbraw/zinc/75/30/98/555753098.db2.gz KAZJOSVHPJGGBK-UHFFFAOYSA-N 0 0 462.406 5.102 50 30 JKEARN Cc1sc(N=NCc2ccc(OCc3c(Cl)cccc3Cl)cc2)nc1-c1ccccc1 ZINC000014257486 555757080 /nfs/dbraw/zinc/75/70/80/555757080.db2.gz MIFGVMQRRYGTOB-MZJWZYIUSA-N 0 0 468.409 7.450 50 30 JKEARN Fc1ccc(COc2ccc(CN=Nc3nc(-c4ccc(Br)cc4)cs3)cc2)cc1 ZINC000014257479 555757095 /nfs/dbraw/zinc/75/70/95/555757095.db2.gz NVODAFRKAZMJLF-LGJNPRDNSA-N 0 0 482.378 6.737 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1OC ZINC000020322849 555771072 /nfs/dbraw/zinc/77/10/72/555771072.db2.gz SCNHEDRIYNOEPR-SSOJOUAXSA-N 0 0 477.557 5.144 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C1C(=O)CCCC1=N2 ZINC000020327924 555774240 /nfs/dbraw/zinc/77/42/40/555774240.db2.gz LKGALQXRXOGREM-NRFANRHFSA-N 0 0 481.419 5.663 50 30 JKEARN CCOC(=O)c1c(-c2ccccc2)nc2sc3c(nc(N)c(C#N)c3C)c2c1-c1ccc(Cl)cc1 ZINC000020328708 555774469 /nfs/dbraw/zinc/77/44/69/555774469.db2.gz XPMKSQMXHIJEJS-UHFFFAOYSA-N 0 0 498.995 6.771 50 30 JKEARN CCCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[P+](C)(C)C ZINC000014285405 555791305 /nfs/dbraw/zinc/79/13/05/555791305.db2.gz LKRUUBNORFYVBG-UHFFFAOYSA-O 0 0 453.605 8.289 50 30 JKEARN COc1ccc2c(c1)nc(SCC(=O)N(CCC#N)c1ccccc1)cc2-c1ccccc1 ZINC000014357144 555796449 /nfs/dbraw/zinc/79/64/49/555796449.db2.gz VZHSCVCVKMMBCT-UHFFFAOYSA-N 0 0 453.567 5.949 50 30 JKEARN N#CCCN(C(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c21)c1ccccc1 ZINC000014357137 555796485 /nfs/dbraw/zinc/79/64/85/555796485.db2.gz MSOQIRSOIJSLLQ-UHFFFAOYSA-N 0 0 465.003 6.051 50 30 JKEARN Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)c3cnn(C(C)C)c3n2)cc1 ZINC000011678077 555798808 /nfs/dbraw/zinc/79/88/08/555798808.db2.gz JIURSVVYYWTOID-UHFFFAOYSA-N 0 0 499.596 5.205 50 30 JKEARN CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](CC)C3)nnc1-c1csc(C)c1 ZINC000020568491 555822003 /nfs/dbraw/zinc/82/20/03/555822003.db2.gz FMMVOUZNDYPSSK-OAHLLOKOSA-N 0 0 485.704 5.904 50 30 JKEARN CCCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](CC)C3)nnc1-c1csc(C)c1 ZINC000020568487 555822025 /nfs/dbraw/zinc/82/20/25/555822025.db2.gz FMMVOUZNDYPSSK-HNNXBMFYSA-N 0 0 485.704 5.904 50 30 JKEARN Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nnc(SCc4ccc(C#N)cc4)s3)c12 ZINC000022239803 555895176 /nfs/dbraw/zinc/89/51/76/555895176.db2.gz ZSOHWVOPCPWVQS-UHFFFAOYSA-N 0 0 484.566 5.466 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)SC1=S ZINC000022241972 555895666 /nfs/dbraw/zinc/89/56/66/555895666.db2.gz WSJHTPJOIXXHDI-RGVLZGJSSA-N 0 0 459.423 6.384 50 30 JKEARN Cc1ccc(-c2c(C#N)c(SCC(=O)Oc3ccc(Br)cc3)nc3c2C(=O)CCC3)o1 ZINC000012274921 555948399 /nfs/dbraw/zinc/94/83/99/555948399.db2.gz JTGUEMKFZBXENV-UHFFFAOYSA-N 0 0 497.370 5.501 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000012284804 555949010 /nfs/dbraw/zinc/94/90/10/555949010.db2.gz XMUOEMWEYYPUMO-RMKNXTFCSA-N 0 0 464.817 6.573 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3cccc(Cl)c3Cl)C3=C1CCCC3=O)CCCCCC2 ZINC000012428398 555979842 /nfs/dbraw/zinc/97/98/42/555979842.db2.gz XDDBXSDCSIZKEW-KRWDZBQOSA-N 0 0 499.463 7.113 50 30 JKEARN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CC[C@]1(Cc2ccc(SC)cc2)CCC(=O)N1 ZINC000012450509 555980917 /nfs/dbraw/zinc/98/09/17/555980917.db2.gz JOTLPTSDXREQKQ-WCYRKSIYSA-N 0 0 452.664 5.448 50 30 JKEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CCc2ncc(-c3ccccc3Cl)o2)nc1C ZINC000022972897 555994454 /nfs/dbraw/zinc/99/44/54/555994454.db2.gz RQVZRPDHWMDBLV-UHFFFAOYSA-N 0 0 487.010 5.064 50 30 JKEARN Cc1cccc(COc2ccccc2C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c1 ZINC000012526938 555995403 /nfs/dbraw/zinc/99/54/03/555995403.db2.gz CNTNNNAZNKBCHA-UHFFFAOYSA-N 0 0 452.510 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ZINC000023982758 556110425 /nfs/dbraw/zinc/11/04/25/556110425.db2.gz KHUVLOBAQIAGOM-UHFFFAOYSA-N 0 0 455.008 6.112 50 30 JKEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1csc(-c2ccc(Cl)cc2)n1 ZINC000023983347 556111085 /nfs/dbraw/zinc/11/10/85/556111085.db2.gz CBPKBWUBVDHYJQ-UHFFFAOYSA-N 0 0 472.998 6.251 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1)c1ccccc1 ZINC000012799570 556114294 /nfs/dbraw/zinc/11/42/94/556114294.db2.gz AOXMCRPSFYYDGK-UHFFFAOYSA-N 0 0 454.964 5.644 50 30 JKEARN C=CCn1c(SCc2csc(-c3cccc(Br)c3)n2)nnc1-c1ccoc1C ZINC000023990231 556114758 /nfs/dbraw/zinc/11/47/58/556114758.db2.gz JBVVQHJLPRMLCE-UHFFFAOYSA-N 0 0 473.421 6.211 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccc3oc(C)nc3c2)c1 ZINC000012823703 556115889 /nfs/dbraw/zinc/11/58/89/556115889.db2.gz COIZDZQIMVMYRQ-UHFFFAOYSA-N 0 0 481.961 5.423 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3oc(C)nc3c2)ccc1Cl ZINC000012854099 556117858 /nfs/dbraw/zinc/11/78/58/556117858.db2.gz XNLZHOLFYIIOQR-UHFFFAOYSA-N 0 0 481.961 5.423 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000016034184 556118247 /nfs/dbraw/zinc/11/82/47/556118247.db2.gz FLHUCTGDLCYWHY-GVAUOCQISA-N 0 0 480.365 5.733 50 30 JKEARN CCOC(=O)[C@@H](Cc1c(F)cccc1Cl)C(=O)C/C=N/OCc1ccc(Cl)cc1Cl ZINC000012859044 556119027 /nfs/dbraw/zinc/11/90/27/556119027.db2.gz HPJIXUFUWGANPI-LZPWANIMSA-N 0 0 474.743 5.670 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2C)cc1 ZINC000012861932 556119613 /nfs/dbraw/zinc/11/96/13/556119613.db2.gz HTEIYFKMEDUWRM-PMERELPUSA-N 0 0 495.623 6.259 50 30 JKEARN CCOc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000012861940 556119654 /nfs/dbraw/zinc/11/96/54/556119654.db2.gz KPBWZSPPNKJWGO-NDEPHWFRSA-N 0 0 485.584 5.933 50 30 JKEARN COc1cc(Br)c(CC(=O)Nc2cccc(C#Cc3cccs3)c2)cc1OC ZINC000012865218 556120328 /nfs/dbraw/zinc/12/03/28/556120328.db2.gz UWAXUJNGCMNZOG-UHFFFAOYSA-N 0 0 456.361 5.109 50 30 JKEARN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@]43C)[C@@H]2C1 ZINC000012872030 556121247 /nfs/dbraw/zinc/12/12/47/556121247.db2.gz LHVOTBCQBLBMAB-PYXQVTGLSA-N 0 0 482.705 6.709 50 30 biogenic JKEARN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012874367 556121549 /nfs/dbraw/zinc/12/15/49/556121549.db2.gz KWAQHRNDGOWNGW-VVHQKKOLSA-N 0 0 488.672 5.045 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000012875329 556121876 /nfs/dbraw/zinc/12/18/76/556121876.db2.gz LDSFBMPNLCLVMM-IRPMOPFJSA-N 0 0 483.737 7.647 50 30 biogenic JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3ccc4c(c3)OCO4)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000012888979 556124625 /nfs/dbraw/zinc/12/46/25/556124625.db2.gz AUKDOVSWGRJZLV-LJQANCHMSA-N 0 0 459.542 5.072 50 30 biogenic JKEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1C ZINC000012893783 556124997 /nfs/dbraw/zinc/12/49/97/556124997.db2.gz ZFWIFCPJMMRPKX-KRWDZBQOSA-N 0 0 458.558 5.136 50 30 biogenic JKEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1C ZINC000012893789 556125015 /nfs/dbraw/zinc/12/50/15/556125015.db2.gz ZFWIFCPJMMRPKX-QGZVFWFLSA-N 0 0 458.558 5.136 50 30 biogenic JKEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1 ZINC000012893809 556125025 /nfs/dbraw/zinc/12/50/25/556125025.db2.gz GQRWEINVOKWYOX-SFHVURJKSA-N 0 0 458.558 5.218 50 30 biogenic JKEARN N#Cc1c(NC(=O)CSc2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000016048043 556126206 /nfs/dbraw/zinc/12/62/06/556126206.db2.gz UKVFLIYYCLDJEZ-UHFFFAOYSA-N 0 0 454.020 5.562 50 30 JKEARN COc1ccc(-c2csc(NC(=O)CSc3nc(C)cc(C(F)(F)F)c3C#N)n2)c(OC)c1 ZINC000024284192 556128478 /nfs/dbraw/zinc/12/84/78/556128478.db2.gz HLGMIZNIGMMJET-UHFFFAOYSA-N 0 0 494.520 5.152 50 30 JKEARN C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000016212726 556129317 /nfs/dbraw/zinc/12/93/17/556129317.db2.gz GJGPWQJJJZAMDX-HZHRSRAPSA-N 0 0 458.489 5.239 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@]3(O)CCCC[C@@H]3[S@@](C)=O)n2)cc1 ZINC000016276224 556132173 /nfs/dbraw/zinc/13/21/73/556132173.db2.gz WRVNLOJHUUABST-PHZRBTHJSA-N 0 0 476.667 5.740 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)Nc3ccccc3)n2)cc1OC ZINC000016400066 556137762 /nfs/dbraw/zinc/13/77/62/556137762.db2.gz WSBMRTHJOQEPEQ-UHFFFAOYSA-N 0 0 487.503 5.777 50 30 JKEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nccn2-c2cccc(Cl)c2C)c1C#N ZINC000016678822 556150872 /nfs/dbraw/zinc/15/08/72/556150872.db2.gz ULSXJCDQMZAGQV-GOSISDBHSA-N 0 0 484.025 5.034 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000016713708 556154553 /nfs/dbraw/zinc/15/45/53/556154553.db2.gz TZEGZZIRECGMCZ-QHCPKHFHSA-N 0 0 462.571 5.265 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000016713792 556154649 /nfs/dbraw/zinc/15/46/49/556154649.db2.gz SOSWZYPHTUVDJB-QHCPKHFHSA-N 0 0 471.981 5.298 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000016734370 556155647 /nfs/dbraw/zinc/15/56/47/556155647.db2.gz ZBDCROJZVIUPAE-XMMPIXPASA-N 0 0 459.498 5.022 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(OCC)c2)cc1 ZINC000016734361 556155712 /nfs/dbraw/zinc/15/57/12/556155712.db2.gz KZOHMHPJKNOPOQ-DEOSSOPVSA-N 0 0 459.498 5.022 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccccc2)cc1OC ZINC000016751189 556157215 /nfs/dbraw/zinc/15/72/15/556157215.db2.gz OGPIRDRVSFCUTK-AREMUKBSSA-N 0 0 467.521 5.154 50 30 JKEARN COc1ccc(/C=C/c2nc3c(c(-c4ccc5c(c4)OCO5)c2C#N)C(=O)c2ccccc2-3)cc1 ZINC000012951771 556160453 /nfs/dbraw/zinc/16/04/53/556160453.db2.gz PMAKVRKUIWWTJK-XYOKQWHBSA-N 0 0 458.473 5.739 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000012951686 556160483 /nfs/dbraw/zinc/16/04/83/556160483.db2.gz ICSWZTZNFSNFLQ-PNUVEVHESA-N 0 0 484.335 6.096 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000016805656 556161564 /nfs/dbraw/zinc/16/15/64/556161564.db2.gz PYLIBIIJHLWROT-JOCHJYFZSA-N 0 0 471.981 5.261 50 30 JKEARN C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1 ZINC000012955619 556161681 /nfs/dbraw/zinc/16/16/81/556161681.db2.gz GQTZRDOQKSLMFS-YPXUMCKCSA-N 0 0 457.239 5.482 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000016805631 556161707 /nfs/dbraw/zinc/16/17/07/556161707.db2.gz JJBADZBDEBWGNS-HSZRJFAPSA-N 0 0 471.981 5.477 50 30 JKEARN FC(F)(F)c1cccc(OCCO/N=C\c2ccnn2-c2ncc(C(F)(F)F)cc2Cl)c1 ZINC000012957044 556161965 /nfs/dbraw/zinc/16/19/65/556161965.db2.gz PRSFPVQDOGHPGH-KYMQWJLESA-N 0 0 478.780 5.388 50 30 JKEARN O=[N+]([O-])c1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012957650 556161971 /nfs/dbraw/zinc/16/19/71/556161971.db2.gz KYNLDMIOJBNKHP-UDLCPXAISA-N 0 0 475.759 7.280 50 30 JKEARN O=C(O/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000012959542 556162595 /nfs/dbraw/zinc/16/25/95/556162595.db2.gz ZHYQKTKADZNEFS-HXVCLDSUSA-N 0 0 454.751 6.467 50 30 JKEARN O=C(O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(ccc3ccccc23)o1 ZINC000012961343 556162942 /nfs/dbraw/zinc/16/29/42/556162942.db2.gz RPIUPIGTQCXIKE-BLWNTKICSA-N 0 0 473.441 6.273 50 30 JKEARN FC(F)(F)c1cnc(N2CCC(N=Nc3nc4ccccc4nc3Cl)CC2)c(Cl)c1 ZINC000012961410 556162947 /nfs/dbraw/zinc/16/29/47/556162947.db2.gz OUJKPSSAGBOEMC-UHFFFAOYSA-N 0 0 455.271 5.419 50 30 JKEARN C[C@@H](Nc1cccc(NC(=O)Nc2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000024977114 556167098 /nfs/dbraw/zinc/16/70/98/556167098.db2.gz FTZMANCPRWFZGB-QGZVFWFLSA-N 0 0 473.602 5.972 50 30 JKEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000016890304 556170964 /nfs/dbraw/zinc/17/09/64/556170964.db2.gz VYGGQCIBLCGMDS-UHFFFAOYSA-N 0 0 492.910 5.467 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCc3cccs3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025143021 556182220 /nfs/dbraw/zinc/18/22/20/556182220.db2.gz NPFLVOHVQGGDLE-UHFFFAOYSA-N 0 0 453.611 6.138 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)Cc1ccccc1 ZINC000016946853 556183209 /nfs/dbraw/zinc/18/32/09/556183209.db2.gz BRJGGHRPFHRKEP-GDLZYMKVSA-N 0 0 466.581 6.081 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)Cc1ccccc1 ZINC000016946850 556183294 /nfs/dbraw/zinc/18/32/94/556183294.db2.gz BRJGGHRPFHRKEP-LJAQVGFWSA-N 0 0 466.581 6.081 50 30 JKEARN CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(C#N)cc1)n2CCc1ccc(OC)cc1 ZINC000025145422 556184164 /nfs/dbraw/zinc/18/41/64/556184164.db2.gz CWMTYTWRLNJUOK-UHFFFAOYSA-N 0 0 471.582 5.628 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2C#N)c1-c1cc(C)cc(C)c1 ZINC000025148262 556187073 /nfs/dbraw/zinc/18/70/73/556187073.db2.gz NLWFQSRNHHQHFY-UHFFFAOYSA-N 0 0 451.570 6.686 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)c(F)c2)c1-c1ccc(C#N)cc1 ZINC000025148700 556188080 /nfs/dbraw/zinc/18/80/80/556188080.db2.gz QCYTXGCKUUJXOG-UHFFFAOYSA-N 0 0 459.496 6.347 50 30 JKEARN CCOc1ccccc1CNC(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1 ZINC000025149457 556189302 /nfs/dbraw/zinc/18/93/02/556189302.db2.gz MBCBFJXGPWSNAA-UHFFFAOYSA-N 0 0 491.635 6.475 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C#N)c2)c1-c1cc(F)cc(F)c1 ZINC000025149806 556189869 /nfs/dbraw/zinc/18/98/69/556189869.db2.gz TXRXXCSZKNYHBM-UHFFFAOYSA-N 0 0 459.496 6.347 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C)c(F)c2F)c1-c1ccc(C#N)cc1 ZINC000025152681 556193709 /nfs/dbraw/zinc/19/37/09/556193709.db2.gz LBLDUNLKKAOAGR-UHFFFAOYSA-N 0 0 473.523 6.656 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000013004139 556196233 /nfs/dbraw/zinc/19/62/33/556196233.db2.gz RPQBTFZMCXSORH-ZDUSSCGKSA-N 0 0 476.570 5.345 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](CC#N)N(C(=O)c1sc3ccc4ccccc4c3c1Cl)CC2 ZINC000025159406 556198795 /nfs/dbraw/zinc/19/87/95/556198795.db2.gz OLRHHFFJLURMJQ-LJQANCHMSA-N 0 0 476.985 6.378 50 30 JKEARN C=CCn1c(SCc2ccc(C)c(C)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162318 556200556 /nfs/dbraw/zinc/20/05/56/556200556.db2.gz WTBLYNOUOMNALX-UHFFFAOYSA-N 0 0 462.622 7.255 50 30 JKEARN C=CCn1c(SCc2cccc(C)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162826 556200825 /nfs/dbraw/zinc/20/08/25/556200825.db2.gz OBLDBEPWTFLJMH-UHFFFAOYSA-N 0 0 466.585 7.086 50 30 JKEARN C=CCn1c(SCc2cc(F)cc(F)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162967 556201066 /nfs/dbraw/zinc/20/10/66/556201066.db2.gz XAXFFIFFUUPKKI-UHFFFAOYSA-N 0 0 470.548 6.917 50 30 JKEARN COCCn1c(SCc2cccc(C#N)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025163448 556201365 /nfs/dbraw/zinc/20/13/65/556201365.db2.gz KNLXJOHYSALGGF-UHFFFAOYSA-N 0 0 477.593 5.971 50 30 JKEARN Cc1cc(OCC(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)c(C)c(C)c1Br ZINC000017084020 556215381 /nfs/dbraw/zinc/21/53/81/556215381.db2.gz JIZKLXAIAKZXIH-UHFFFAOYSA-N 0 0 474.182 5.118 50 30 JKEARN CC(=O)OCC(C)(C)N(C#N)/C(=N\c1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000017111668 556217694 /nfs/dbraw/zinc/21/76/94/556217694.db2.gz DOVWCXIUMMRNJU-PLRJNAJWSA-N 0 0 483.739 5.758 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@]34O[C@]35CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@H]42)C1 ZINC000025551957 556219988 /nfs/dbraw/zinc/21/99/88/556219988.db2.gz GUGKLNWZNPJYBU-BLTLTBPUSA-N 0 0 458.683 6.494 50 30 JKEARN O=C(CSc1nnc(C(=NNc2ccc([N+](=O)[O-])cc2)c2ccccc2)o1)c1ccc(Cl)cc1 ZINC000025575156 556222099 /nfs/dbraw/zinc/22/20/99/556222099.db2.gz OJFFSZVXHWOVAJ-YYADALCUSA-N 0 0 493.932 5.471 50 30 JKEARN Cc1nc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)sc1C(=O)/C=C/c1ccco1 ZINC000025573584 556222274 /nfs/dbraw/zinc/22/22/74/556222274.db2.gz YDDMOKCWFMWGAF-FNORWQNLSA-N 0 0 466.371 5.374 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)C(=Cc1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000025586268 556226765 /nfs/dbraw/zinc/22/67/65/556226765.db2.gz ASYUZMVCYMYMQR-UHFFFAOYSA-N 0 0 496.382 6.524 50 30 JKEARN CC(/C=C/C(=O)c1sc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)nc1C)=C\c1ccccc1 ZINC000025585547 556226787 /nfs/dbraw/zinc/22/67/87/556226787.db2.gz SELOFICPIYBCBN-MGMVUIRKSA-N 0 0 492.582 5.329 50 30 JKEARN CC(=O)Nc1ccc(/C=C/C(=O)c2sc(NC(=S)NC(=O)c3ccccc3Cl)nc2C)cc1 ZINC000025585576 556226857 /nfs/dbraw/zinc/22/68/57/556226857.db2.gz NCNLORGUFHJORQ-FMIVXFBMSA-N 0 0 499.017 5.086 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c(OC)c1 ZINC000017155023 556228002 /nfs/dbraw/zinc/22/80/02/556228002.db2.gz GESALERPWQKIMG-PLUIPBISSA-N 0 0 483.593 6.032 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(CCOC)C3=O)o2)cc1 ZINC000017155033 556228050 /nfs/dbraw/zinc/22/80/50/556228050.db2.gz WACVNANQQMROHZ-KFLOGIKRSA-N 0 0 476.554 5.374 50 30 JKEARN C=CCn1c(Cc2csc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)n2)n[nH]c1=S ZINC000025681897 556229567 /nfs/dbraw/zinc/22/95/67/556229567.db2.gz MOJGAMYSYACSPX-UHFFFAOYSA-N 0 0 493.643 5.135 50 30 JKEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N/c3ccccc3)N(CC(C)C)C2=O)o1 ZINC000017167091 556230187 /nfs/dbraw/zinc/23/01/87/556230187.db2.gz DSCXRPOZTSGDTE-HRRUJZEASA-N 0 0 477.542 6.123 50 30 JKEARN C/C(=N\c1ccc2c(c1)C(=O)c1ccccc1C2=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000025694375 556230458 /nfs/dbraw/zinc/23/04/58/556230458.db2.gz QEAZAIIYZUDQLT-UHFFFAOYSA-N 0 0 470.484 5.399 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000025695001 556230824 /nfs/dbraw/zinc/23/08/24/556230824.db2.gz BBBSVFQCTJIVHL-XMMPIXPASA-N 0 0 465.977 5.696 50 30 JKEARN O=C1c2ccccc2-c2ccc(SC3=C4C=CC=C5C(=O)c6ccccc6[C@@H](C=C3)[C@@H]54)c3cccc1c32 ZINC000025694572 556230834 /nfs/dbraw/zinc/23/08/34/556230834.db2.gz WRCHMDSATPYOKY-ROTAYESASA-N 0 0 492.599 8.060 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000025716506 556231185 /nfs/dbraw/zinc/23/11/85/556231185.db2.gz BOJQLQDQYTVLEN-IQGLISFBSA-N 0 0 456.567 5.454 50 30 JKEARN CCN1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1 ZINC000025761281 556232541 /nfs/dbraw/zinc/23/25/41/556232541.db2.gz BGDMTTQJFJNYNB-BEQMOXJMSA-N 0 0 461.197 5.583 50 30 JKEARN CC(C)N1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1 ZINC000025761608 556232546 /nfs/dbraw/zinc/23/25/46/556232546.db2.gz SOOAFNDPINPVLV-GDAWTGGTSA-N 0 0 475.224 5.972 50 30 JKEARN CCC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(Br)cc1 ZINC000025763207 556232560 /nfs/dbraw/zinc/23/25/60/556232560.db2.gz ADVMMVMIWOSHNK-JIUOVFQPSA-N 0 0 453.380 5.664 50 30 JKEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 ZINC000025781660 556234161 /nfs/dbraw/zinc/23/41/61/556234161.db2.gz IGSCUNYSYSRLKY-FQEVSTJZSA-N 0 0 472.408 5.148 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 ZINC000025781609 556234163 /nfs/dbraw/zinc/23/41/63/556234163.db2.gz CMTJKPBGEKHDGV-OAQYLSRUSA-N 0 0 463.311 5.878 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)NC1CCCCC1)c1ccc(Cl)cc1 ZINC000025782337 556234466 /nfs/dbraw/zinc/23/44/66/556234466.db2.gz ADKGMZIIACXNMV-JVWAILMASA-N 0 0 466.006 5.843 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000025783239 556235311 /nfs/dbraw/zinc/23/53/11/556235311.db2.gz SCASAAVSKZRAES-DWACAAAGSA-N 0 0 495.648 6.112 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000025783237 556235380 /nfs/dbraw/zinc/23/53/80/556235380.db2.gz SCASAAVSKZRAES-RBISFHTESA-N 0 0 495.648 6.112 50 30 JKEARN O=C1NC(=Nc2ccc(Cl)cc2Cl)SC1=C1C(=O)Nc2ccc(Br)cc21 ZINC000017196180 556238362 /nfs/dbraw/zinc/23/83/62/556238362.db2.gz JOZPXTFQUFPWAR-YPKPFQOOSA-N 0 0 469.147 5.810 50 30 JKEARN C[C@H](OC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)C(=O)c1ccc2c(c1)CCC2 ZINC000013039120 556239236 /nfs/dbraw/zinc/23/92/36/556239236.db2.gz WHUUUIVTZIRWIA-SFHVURJKSA-N 0 0 484.577 5.206 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000017242507 556243526 /nfs/dbraw/zinc/24/35/26/556243526.db2.gz CZKAMNZALJFKAB-OAQYLSRUSA-N 0 0 491.588 5.823 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1ccccc1 ZINC000017242522 556243659 /nfs/dbraw/zinc/24/36/59/556243659.db2.gz MXBHHLFAKAIHRM-FQEVSTJZSA-N 0 0 461.562 5.814 50 30 JKEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000017242462 556243668 /nfs/dbraw/zinc/24/36/68/556243668.db2.gz ALEJFJGQZWTZSS-OAQYLSRUSA-N 0 0 491.588 5.823 50 30 JKEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000017242725 556243676 /nfs/dbraw/zinc/24/36/76/556243676.db2.gz LEJGSSGSMDSADB-QFIPXVFZSA-N 0 0 464.953 5.274 50 30 JKEARN Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000017299696 556253411 /nfs/dbraw/zinc/25/34/11/556253411.db2.gz WVVAPNUXIQRNNE-UKWGHVSLSA-N 0 0 486.380 6.021 50 30 JKEARN N#Cc1c(SCc2nc3ccsc3c(=O)[nH]2)nc(-c2cccs2)cc1C(F)(F)F ZINC000013058764 556254153 /nfs/dbraw/zinc/25/41/53/556254153.db2.gz IENLGJDOHSHECZ-UHFFFAOYSA-N 0 0 450.492 5.291 50 30 JKEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cccc(Cl)c1 ZINC000026464550 556254799 /nfs/dbraw/zinc/25/47/99/556254799.db2.gz ZGPBQGLISAFNCZ-FSJBWODESA-N 0 0 456.842 5.190 50 30 JKEARN C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 ZINC000026829933 556264112 /nfs/dbraw/zinc/26/41/12/556264112.db2.gz GBJKHDVRXAVITG-UNPOXIGHSA-N 0 0 472.710 5.840 50 30 biogenic,in-vitro JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCCC3)=NC2=O)cc1C ZINC000026841458 556264140 /nfs/dbraw/zinc/26/41/40/556264140.db2.gz BTBAGDVRBXHMNC-XHPQRKPJSA-N 0 0 498.652 6.259 50 30 JKEARN COCCCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S/C1=N\c1ccccc1 ZINC000017749846 556265896 /nfs/dbraw/zinc/26/58/96/556265896.db2.gz VEGMBMCZTAYFOX-GUYNSBPLSA-N 0 0 490.541 5.423 50 30 JKEARN O=c1c(C=[NH+]Cc2ccco2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000017820585 556267294 /nfs/dbraw/zinc/26/72/94/556267294.db2.gz BSHLQVWKWDHBFS-DHRITJCHSA-N 0 0 481.002 6.345 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S ZINC000026967895 556267842 /nfs/dbraw/zinc/26/78/42/556267842.db2.gz KFTMRBFICZAWAI-DAJLKQTQSA-N 0 0 468.427 5.570 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S ZINC000026967903 556267891 /nfs/dbraw/zinc/26/78/91/556267891.db2.gz KFTMRBFICZAWAI-SILSCELHSA-N 0 0 468.427 5.570 50 30 JKEARN C=CCn1c(-c2ccccc2)c(NC(=O)c2ccc(OC)cc2)s/c1=N\c1cccc(Cl)c1 ZINC000027015384 556268195 /nfs/dbraw/zinc/26/81/95/556268195.db2.gz BQOAKDBDRCHLFZ-SGEDCAFJSA-N 0 0 476.001 6.549 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2Cl)n1 ZINC000017888199 556270086 /nfs/dbraw/zinc/27/00/86/556270086.db2.gz UKERWPKXNIMVOM-QFIPXVFZSA-N 0 0 470.400 5.940 50 30 JKEARN CC(C)c1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1 ZINC000027020387 556270669 /nfs/dbraw/zinc/27/06/69/556270669.db2.gz LWCMOSKBZWHGEL-BUVRLJJBSA-N 0 0 454.621 5.164 50 30 JKEARN CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(CC)cc2)s1 ZINC000027022149 556271259 /nfs/dbraw/zinc/27/12/59/556271259.db2.gz URFFAONQQJLCFI-HXUWFJFHSA-N 0 0 479.627 5.694 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000027024042 556271929 /nfs/dbraw/zinc/27/19/29/556271929.db2.gz OTBRCKFOURTDJC-HSZRJFAPSA-N 0 0 475.566 5.831 50 30 JKEARN O=C(N[C@H](Oc1ccc(C=NNc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccco1 ZINC000027025784 556272587 /nfs/dbraw/zinc/27/25/87/556272587.db2.gz LVZKQAGNGMRABP-NZYROCMPSA-N 0 0 452.725 5.231 50 30 JKEARN CCOc1ccc(/C=C2/S/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc1OC ZINC000027229329 556275465 /nfs/dbraw/zinc/27/54/65/556275465.db2.gz UWKCLEVOAHCHPK-RQZCQDPDSA-N 0 0 456.873 5.658 50 30 JKEARN CCn1c(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1cccs1 ZINC000027444573 556278472 /nfs/dbraw/zinc/27/84/72/556278472.db2.gz LBHHXBJHPGOGJU-HNNXBMFYSA-N 0 0 451.602 5.119 50 30 JKEARN CC(=NNc1cc(-c2ccccc2)c2cc(Cl)ccc2n1)c1ccc(Br)cc1 ZINC000027471292 556279315 /nfs/dbraw/zinc/27/93/15/556279315.db2.gz DEBZSPLICLBDCR-DICXZTSXSA-N 0 0 450.767 7.154 50 30 JKEARN O=C(/C=C/c1cc2ccccc2nc1Cl)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000027470341 556279365 /nfs/dbraw/zinc/27/93/65/556279365.db2.gz CHTGRVDKEZGMFD-JLHYYAGUSA-N 0 0 481.895 6.201 50 30 JKEARN COc1cc(-c2ccc(/N=C/c3ccccc3O)c(OC)c2)ccc1/N=C/c1ccccc1O ZINC000018044215 556279497 /nfs/dbraw/zinc/27/94/97/556279497.db2.gz ZXHIDVZMQKBHEA-YAGSLNJISA-N 0 0 452.510 6.283 50 30 biogenic JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000018057658 556281008 /nfs/dbraw/zinc/28/10/08/556281008.db2.gz IBOGDIMUYJIEHW-WINIVTDRSA-N 0 0 460.936 6.400 50 30 JKEARN Cc1ccccc1C(=O)Nc1cccc(/N=C/c2cc(I)cc(C)c2O)c1 ZINC000027501154 556281709 /nfs/dbraw/zinc/28/17/09/556281709.db2.gz ZUTRAWWYKASVBE-ZMOGYAJESA-N 0 0 470.310 5.617 50 30 JKEARN COc1ccc(OC)c(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)c1 ZINC000027500967 556281750 /nfs/dbraw/zinc/28/17/50/556281750.db2.gz FNDZNDCUVPZTCN-DHRITJCHSA-N 0 0 460.755 6.167 50 30 JKEARN Cc1ccc2nc(-c3cccc(/N=C/c4cc(I)cc(C)c4O)c3)oc2c1 ZINC000027501132 556281808 /nfs/dbraw/zinc/28/18/08/556281808.db2.gz AIGVICPSAMEVHR-WYMPLXKRSA-N 0 0 468.294 6.172 50 30 JKEARN Cc1cccc(-c2nc3cc(/N=C/c4cc(I)cc(C)c4O)ccc3o2)c1 ZINC000027519580 556282680 /nfs/dbraw/zinc/28/26/80/556282680.db2.gz ISPUYDBUSLWKBR-WYMPLXKRSA-N 0 0 468.294 6.172 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3cccc(OC)c3)C2)cc1 ZINC000018066749 556282707 /nfs/dbraw/zinc/28/27/07/556282707.db2.gz MWOMBNKHBHRFCS-PBBNMVCDSA-N 0 0 468.553 5.624 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3cccs3)C2=O)cc1 ZINC000018068112 556283156 /nfs/dbraw/zinc/28/31/56/556283156.db2.gz DXVAKFMLUVWDMR-KXWHUPIZSA-N 0 0 472.636 5.021 50 30 JKEARN C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc2cc(Cl)cc(Cl)c2oc1=O ZINC000027520375 556283305 /nfs/dbraw/zinc/28/33/05/556283305.db2.gz XKHQKQNBEALCJW-YSURURNPSA-N 0 0 475.313 5.968 50 30 JKEARN Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3o/c2=N\c2sc3c(c2C#N)CCCC3)c1 ZINC000027520278 556283318 /nfs/dbraw/zinc/28/33/18/556283318.db2.gz YUILRLVMQXHYDL-JVCXMKTPSA-N 0 0 473.985 6.691 50 30 JKEARN Cc1cccc(NC(=O)c2cc3c(ccc4ccccc43)o/c2=N\c2sc3c(c2C#N)CCCC3)c1 ZINC000027520282 556283358 /nfs/dbraw/zinc/28/33/58/556283358.db2.gz QVHLSIGDAYBDCC-IYOYZZHUSA-N 0 0 489.600 7.191 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000018077968 556284470 /nfs/dbraw/zinc/28/44/70/556284470.db2.gz CFOAWZCXQVJFAO-HOPLIYESSA-N 0 0 481.927 5.814 50 30 JKEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2Cc2ccccc2)cc1 ZINC000027522346 556286011 /nfs/dbraw/zinc/28/60/11/556286011.db2.gz LUVKUHKYORWTNE-AOKXBXCXSA-N 0 0 479.989 5.509 50 30 JKEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522369 556286047 /nfs/dbraw/zinc/28/60/47/556286047.db2.gz LRCFHCIOKZFKFI-PQHDRGKASA-N 0 0 477.561 5.037 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3cccc(C)c3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000027522322 556286109 /nfs/dbraw/zinc/28/61/09/556286109.db2.gz RCXOHRGFVQGZLN-SBGXGKRISA-N 0 0 477.561 5.303 50 30 JKEARN O=C(NCCc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000027522442 556286310 /nfs/dbraw/zinc/28/63/10/556286310.db2.gz ZRTGPGKROALQSM-SBGXGKRISA-N 0 0 478.017 5.221 50 30 JKEARN O=C(Nc1ccccc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cc(Cl)cc(Cl)c2)S1 ZINC000027522445 556286319 /nfs/dbraw/zinc/28/63/19/556286319.db2.gz IELILCZZIBRGPU-YRUIYKTESA-N 0 0 498.435 6.196 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000027522511 556286361 /nfs/dbraw/zinc/28/63/61/556286361.db2.gz FBJLIRKJVDBREQ-DCBAJMHUSA-N 0 0 481.980 5.682 50 30 JKEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)cc1 ZINC000027522505 556286385 /nfs/dbraw/zinc/28/63/85/556286385.db2.gz COIBLRNCFSCRCV-SBGXGKRISA-N 0 0 494.016 5.552 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)cc1 ZINC000027522504 556286423 /nfs/dbraw/zinc/28/64/23/556286423.db2.gz COIBLRNCFSCRCV-PNJMJVHGSA-N 0 0 494.016 5.552 50 30 JKEARN COCc1c(C(=O)Oc2ccccc2/C=C/C(=O)c2cc3ccccc3o2)sc2cccc(F)c21 ZINC000013095161 556286414 /nfs/dbraw/zinc/28/64/14/556286414.db2.gz UYORKTFCOCERCG-BUHFOSPRSA-N 0 0 486.520 7.048 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccccc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000027522628 556286709 /nfs/dbraw/zinc/28/67/09/556286709.db2.gz FNOWWZMZQDZBOG-SBGXGKRISA-N 0 0 477.561 5.037 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2ccsc2)n1 ZINC000018097256 556286966 /nfs/dbraw/zinc/28/69/66/556286966.db2.gz YUKKGPMZXVCBGI-UZUQRXQVSA-N 0 0 461.612 5.513 50 30 JKEARN Cc1ccc(SCc2cc(=O)[nH]c(NC(=N)Nc3ccc(Oc4ccccc4)cc3)n2)cc1 ZINC000018096747 556287037 /nfs/dbraw/zinc/28/70/37/556287037.db2.gz MDKCZBGKSIBOQQ-UHFFFAOYSA-N 0 0 457.559 5.221 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018101261 556287714 /nfs/dbraw/zinc/28/77/14/556287714.db2.gz WCUPTPSULLBYOX-SANMLTNESA-N 0 0 498.608 6.608 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccco2)cc1OC ZINC000018103131 556288053 /nfs/dbraw/zinc/28/80/53/556288053.db2.gz XORHDAIAVIRLJQ-MYUZEXMDSA-N 0 0 458.514 5.217 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC(=O)c2ccccc2F)c1 ZINC000018113452 556288766 /nfs/dbraw/zinc/28/87/66/556288766.db2.gz DMHHNCHZSAGXSN-RUZDIDTESA-N 0 0 493.534 5.983 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000018116209 556289604 /nfs/dbraw/zinc/28/96/04/556289604.db2.gz JPMTYYYQQDFFJS-AREMUKBSSA-N 0 0 490.525 7.162 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000018119720 556290386 /nfs/dbraw/zinc/29/03/86/556290386.db2.gz IBOGDIMUYJIEHW-UZTOHYMASA-N 0 0 460.936 6.400 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1ccco1 ZINC000018122396 556291138 /nfs/dbraw/zinc/29/11/38/556291138.db2.gz ZBNINMQLAUOOBH-AREMUKBSSA-N 0 0 460.961 6.319 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000018123331 556291193 /nfs/dbraw/zinc/29/11/93/556291193.db2.gz DIUKLAVPJZFJAJ-GDJIYFAZSA-N 0 0 456.542 5.692 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027531048 556291338 /nfs/dbraw/zinc/29/13/38/556291338.db2.gz MLORXTQWVIDUDS-VWLOTQADSA-N 0 0 479.536 5.567 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000027531051 556291362 /nfs/dbraw/zinc/29/13/62/556291362.db2.gz MLORXTQWVIDUDS-RUZDIDTESA-N 0 0 479.536 5.567 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cn(CCOc3ccccc3OC)c3ccccc23)SC1=S ZINC000027530961 556291382 /nfs/dbraw/zinc/29/13/82/556291382.db2.gz JCRQWOKXHQKHSY-PXLXIMEGSA-N 0 0 450.585 5.116 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000027531882 556292322 /nfs/dbraw/zinc/29/23/22/556292322.db2.gz CQNLEQYVGDVEJL-QMTYFTJSSA-N 0 0 455.470 5.303 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1ccc(C#N)cc1 ZINC000018136891 556292576 /nfs/dbraw/zinc/29/25/76/556292576.db2.gz ZMLGDYGIDZKQKD-KMRXNPHXSA-N 0 0 451.501 5.618 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]2c1ccco1 ZINC000018137024 556292614 /nfs/dbraw/zinc/29/26/14/556292614.db2.gz RQZRSYHGBWAXCP-XMMPIXPASA-N 0 0 496.394 7.435 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000018137808 556292884 /nfs/dbraw/zinc/29/28/84/556292884.db2.gz NFFVKYRXNAKUMF-RUZDIDTESA-N 0 0 471.428 7.327 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000027533165 556293245 /nfs/dbraw/zinc/29/32/45/556293245.db2.gz AWBFFSZDFMIAPD-VLIAUNLRSA-N 0 0 458.341 5.241 50 30 JKEARN O=C1C=CC(=[NH+][N-]c2ccc(Cl)cc2)C=C1C=Nc1ccc(O)c(-c2nc3ccccc3s2)c1 ZINC000018142179 556293321 /nfs/dbraw/zinc/29/33/21/556293321.db2.gz FSTMOOWCIFYMBQ-PDUDLSLDSA-N 0 0 484.968 8.194 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000018143537 556293611 /nfs/dbraw/zinc/29/36/11/556293611.db2.gz XZWLZKXIAWPSPH-WRHNGFHOSA-N 0 0 472.541 5.398 50 30 JKEARN COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000018143042 556293658 /nfs/dbraw/zinc/29/36/58/556293658.db2.gz CQOZFFKFCBODKR-MUUNZHRXSA-N 0 0 482.580 6.157 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)c1 ZINC000018144551 556293949 /nfs/dbraw/zinc/29/39/49/556293949.db2.gz ZVEZYZUZCKYWOQ-IAPPQJPRSA-N 0 0 489.571 6.256 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000027547091 556294852 /nfs/dbraw/zinc/29/48/52/556294852.db2.gz CDDLSPCRYBWBGS-HRFSGMKKSA-N 0 0 486.974 6.479 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000027547518 556294889 /nfs/dbraw/zinc/29/48/89/556294889.db2.gz RYJSPVRGJMJERI-DWXRJYCRSA-N 0 0 458.558 5.888 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000027547432 556294903 /nfs/dbraw/zinc/29/49/03/556294903.db2.gz QPQHNPDJSFCADC-DCFHFQCYSA-N 0 0 470.519 5.965 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000027547596 556295035 /nfs/dbraw/zinc/29/50/35/556295035.db2.gz XYDJRYUTBMUODY-DEOSSOPVSA-N 0 0 482.546 6.511 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000027547809 556295068 /nfs/dbraw/zinc/29/50/68/556295068.db2.gz ULOHJNTYUAHSON-WTYVLRPYSA-N 0 0 496.538 5.555 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547856 556295172 /nfs/dbraw/zinc/29/51/72/556295172.db2.gz XGGZRQOVSHCSQY-JOCHJYFZSA-N 0 0 454.492 5.948 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000027547749 556295243 /nfs/dbraw/zinc/29/52/43/556295243.db2.gz NQLKSFUVZUKRMY-DCFHFQCYSA-N 0 0 497.526 5.734 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000018155483 556295606 /nfs/dbraw/zinc/29/56/06/556295606.db2.gz DZVOUJLBMPENSE-PIIWDFAUSA-N 0 0 456.517 5.755 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3cccc(OC)c3)C2)cc1 ZINC000018156511 556295815 /nfs/dbraw/zinc/29/58/15/556295815.db2.gz MWOMBNKHBHRFCS-KCWXNJEJSA-N 0 0 468.553 5.624 50 30 JKEARN CSc1sc(C)cc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000027550794 556296431 /nfs/dbraw/zinc/29/64/31/556296431.db2.gz SBARLWKQAMBIBA-NRFANRHFSA-N 0 0 470.635 6.160 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCCOc1cccc(Br)c1 ZINC000013098267 556296737 /nfs/dbraw/zinc/29/67/37/556296737.db2.gz DXWBULZVAOJQCM-UHFFFAOYSA-N 0 0 454.345 5.708 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Br)c2)nc1 ZINC000018163757 556296887 /nfs/dbraw/zinc/29/68/87/556296887.db2.gz LTMWYPMKKUKOSK-QFIPXVFZSA-N 0 0 480.406 5.395 50 30 JKEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCCCC3)ccc1COc1ccccc1Br ZINC000018172709 556298048 /nfs/dbraw/zinc/29/80/48/556298048.db2.gz JGQLVVFUSNOWBT-UHFFFAOYSA-N 0 0 492.417 6.212 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 ZINC000027572029 556298538 /nfs/dbraw/zinc/29/85/38/556298538.db2.gz RIACIDRDKHKFOB-UHFFFAOYSA-N 0 0 463.961 5.629 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(Cl)c2)c1 ZINC000013098823 556298639 /nfs/dbraw/zinc/29/86/39/556298639.db2.gz PYGUVCKAFKOUDQ-UHFFFAOYSA-N 0 0 492.380 5.603 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl ZINC000027572059 556298894 /nfs/dbraw/zinc/29/88/94/556298894.db2.gz XLHXHZXCFZICJX-UHFFFAOYSA-N 0 0 477.988 6.019 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1F ZINC000027572054 556298909 /nfs/dbraw/zinc/29/89/09/556298909.db2.gz DTQQDHOKWNPAGW-UHFFFAOYSA-N 0 0 461.533 5.504 50 30 JKEARN O=C(CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 ZINC000018180688 556299052 /nfs/dbraw/zinc/29/90/52/556299052.db2.gz DMBQCQDTTKTBSE-UAPGPWSHSA-N 0 0 480.387 5.614 50 30 JKEARN CCCCc1ccc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000018181122 556299454 /nfs/dbraw/zinc/29/94/54/556299454.db2.gz WSLTUXDKSSTPJA-UHFFFAOYSA-N 0 0 472.014 5.358 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3F)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000018181508 556299794 /nfs/dbraw/zinc/29/97/94/556299794.db2.gz KNNLTRRVPXSFCZ-WRONEBCDSA-N 0 0 454.545 6.445 50 30 JKEARN Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)C=Cc3cc(C(F)(F)F)ccc3Cl)C=C1)N2 ZINC000013100809 556300682 /nfs/dbraw/zinc/30/06/82/556300682.db2.gz HFJGFVMWSSUWDJ-FHAUFOGMSA-N 0 0 472.919 7.203 50 30 JKEARN Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1Cl ZINC000018193436 556301627 /nfs/dbraw/zinc/30/16/27/556301627.db2.gz KMBCJGBKWJQWIQ-WAMJVRJTSA-N 0 0 470.981 7.717 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(Oc2ccccc2)c1 ZINC000018195214 556302322 /nfs/dbraw/zinc/30/23/22/556302322.db2.gz WRFNZIWXCQOPMT-RUZDIDTESA-N 0 0 477.564 6.571 50 30 JKEARN N#CCn1c(CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000013101924 556302699 /nfs/dbraw/zinc/30/26/99/556302699.db2.gz MYPFPCSCAWGFAT-JOCHJYFZSA-N 0 0 498.608 5.147 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@H]2c1cc(Cl)ccc1O ZINC000018196417 556303160 /nfs/dbraw/zinc/30/31/60/556303160.db2.gz MZKXCIBMNINZIV-JLCFBVMHSA-N 0 0 489.984 5.544 50 30 JKEARN Cc1nn(Cc2ccccc2)c2c1[C@@H](c1cccc(Oc3ccccc3)c1)C1=C(CCCC1=O)O2 ZINC000018196914 556303361 /nfs/dbraw/zinc/30/33/61/556303361.db2.gz LHEDQKRMHLUEBJ-MUUNZHRXSA-N 0 0 462.549 6.564 50 30 JKEARN COc1cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000018196677 556303423 /nfs/dbraw/zinc/30/34/23/556303423.db2.gz ITSYUSSZWOQZBU-VWLOTQADSA-N 0 0 487.600 5.716 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC ZINC000018196956 556303439 /nfs/dbraw/zinc/30/34/39/556303439.db2.gz DDMVRTUSSKKFBD-RBZFPXEDSA-N 0 0 486.355 5.398 50 30 JKEARN O=c1[nH][nH]c2c1[C@@H](c1cccc(Oc3ccccc3)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196495 556303468 /nfs/dbraw/zinc/30/34/68/556303468.db2.gz ZKPRSRBIUSGCSH-AOMKIAJQSA-N 0 0 455.539 5.927 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccccc1Cl ZINC000018196886 556303473 /nfs/dbraw/zinc/30/34/73/556303473.db2.gz FEHVPPPJQFKAQL-NYHFZMIOSA-N 0 0 473.985 5.839 50 30 JKEARN C=CCSc1nnc(NC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)s1 ZINC000013102630 556303950 /nfs/dbraw/zinc/30/39/50/556303950.db2.gz WXDFDJRCLHUNEL-UHFFFAOYSA-N 0 0 464.641 6.096 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018197545 556304008 /nfs/dbraw/zinc/30/40/08/556304008.db2.gz IZHBUXWYLSGGAG-IZHWHUGBSA-N 0 0 496.426 6.486 50 30 JKEARN COc1cc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000018197574 556304076 /nfs/dbraw/zinc/30/40/76/556304076.db2.gz ARIXDINOFLXWTN-MUUNZHRXSA-N 0 0 471.553 5.856 50 30 JKEARN COc1cccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC ZINC000018197536 556304087 /nfs/dbraw/zinc/30/40/87/556304087.db2.gz ZPXLVEMAKZDITR-HJPURHCSSA-N 0 0 499.592 5.203 50 30 JKEARN COc1cc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000018197573 556304104 /nfs/dbraw/zinc/30/41/04/556304104.db2.gz ARIXDINOFLXWTN-NDEPHWFRSA-N 0 0 471.553 5.856 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Cl)ccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018197739 556304458 /nfs/dbraw/zinc/30/44/58/556304458.db2.gz NLQRSUGGKOONTL-CPJLOUKISA-N 0 0 488.012 6.559 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000018197877 556304489 /nfs/dbraw/zinc/30/44/89/556304489.db2.gz QNQXZCUECVMLEE-CJAUYULYSA-N 0 0 455.945 6.385 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(Cl)c3Cl)C2)cc1OC ZINC000018198048 556304673 /nfs/dbraw/zinc/30/46/73/556304673.db2.gz UPCKKDMSZJJUHV-XMHCIUCPSA-N 0 0 471.344 5.018 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3c(Cl)cccc3Cl)C2)cc1OC ZINC000018197995 556304702 /nfs/dbraw/zinc/30/47/02/556304702.db2.gz QRDFSQJWBXVQMM-MCMMXHMISA-N 0 0 471.344 5.018 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3c(Cl)cccc3Cl)C2)cc1OC ZINC000018197997 556304714 /nfs/dbraw/zinc/30/47/14/556304714.db2.gz QRDFSQJWBXVQMM-XMHCIUCPSA-N 0 0 471.344 5.018 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000018198712 556305834 /nfs/dbraw/zinc/30/58/34/556305834.db2.gz ZIHMFHMUMOSTGB-NRFANRHFSA-N 0 0 460.942 6.041 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3cccc(Cl)c3Cl)C12 ZINC000018198807 556305898 /nfs/dbraw/zinc/30/58/98/556305898.db2.gz DYODENUATHRHGM-LJQANCHMSA-N 0 0 458.374 5.294 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000018198714 556305950 /nfs/dbraw/zinc/30/59/50/556305950.db2.gz ZIHMFHMUMOSTGB-OAQYLSRUSA-N 0 0 460.942 6.041 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2sccc2C)OCO4)cc1OC ZINC000018199780 556307323 /nfs/dbraw/zinc/30/73/23/556307323.db2.gz LHQYZKWSAFOBOI-PUAOIOHZSA-N 0 0 475.566 5.761 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(F)cc2)OCO4)cc1OC ZINC000018199948 556307335 /nfs/dbraw/zinc/30/73/35/556307335.db2.gz WPUNDINSMVEYBN-SOKVYYICSA-N 0 0 473.500 5.530 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018199988 556307482 /nfs/dbraw/zinc/30/74/82/556307482.db2.gz GYOSDWNUWCOOTD-IZHWHUGBSA-N 0 0 462.527 5.632 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)CCC3)c1 ZINC000013109234 556307487 /nfs/dbraw/zinc/30/74/87/556307487.db2.gz NNOBGHLULWNEBG-UHFFFAOYSA-N 0 0 497.016 5.471 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccc2)OCO4)cc(OC)c1OC ZINC000018200011 556307575 /nfs/dbraw/zinc/30/75/75/556307575.db2.gz ZZHQVLBAJRHKQV-XGCWNURASA-N 0 0 485.536 5.399 50 30 JKEARN CC(C)(C)c1cc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(N)nn32)cc(C(C)(C)C)c1O ZINC000018200707 556308348 /nfs/dbraw/zinc/30/83/48/556308348.db2.gz GLWYZRXHWJSWGE-JLCFBVMHSA-N 0 0 475.593 5.170 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000018202877 556309214 /nfs/dbraw/zinc/30/92/14/556309214.db2.gz VXIAOUMLMFQQOR-WTYVLRPYSA-N 0 0 456.973 6.651 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC(C)C)[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000018202936 556309299 /nfs/dbraw/zinc/30/92/99/556309299.db2.gz DTLPAZMSUHXOIQ-WKRVVKTRSA-N 0 0 498.598 6.781 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)sc2C1 ZINC000013112285 556312763 /nfs/dbraw/zinc/31/27/63/556312763.db2.gz BUNGUQMEYFIDQC-AWEZNQCLSA-N 0 0 496.614 5.280 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)sc2C1 ZINC000013112284 556312812 /nfs/dbraw/zinc/31/28/12/556312812.db2.gz BUNGUQMEYFIDQC-CQSZACIVSA-N 0 0 496.614 5.280 50 30 JKEARN C=CCn1c(SCC(=O)N(C)[C@@H](C)c2nc3ccccc3s2)nnc1-c1ccc(OC)cc1 ZINC000013112315 556313181 /nfs/dbraw/zinc/31/31/81/556313181.db2.gz JQAQNXLMHSPJQA-INIZCTEOSA-N 0 0 479.631 5.061 50 30 JKEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(N(C)C)cc2)ccc1Cl ZINC000013112430 556313758 /nfs/dbraw/zinc/31/37/58/556313758.db2.gz TZGBOPPDMZXVMP-UHFFFAOYSA-N 0 0 487.984 5.179 50 30 JKEARN C=CCOc1ccc2c(c1)oc(C(=O)N1CCN(C(=O)c3cccs3)CC1)c2-c1ccccc1 ZINC000013112484 556313823 /nfs/dbraw/zinc/31/38/23/556313823.db2.gz PSCUZNNQMPIVIP-UHFFFAOYSA-N 0 0 472.566 5.324 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2)cc1OC ZINC000028052559 556314627 /nfs/dbraw/zinc/31/46/27/556314627.db2.gz VGZPZNNPSLIQAH-QMHKHESXSA-N 0 0 450.922 5.612 50 30 JKEARN COc1cc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000028052249 556314659 /nfs/dbraw/zinc/31/46/59/556314659.db2.gz ZZKBNDHLOURCSI-IZHWHUGBSA-N 0 0 480.948 5.620 50 30 JKEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000028052180 556314665 /nfs/dbraw/zinc/31/46/65/556314665.db2.gz KAYOOQJODQPDJX-MWTRTKDXSA-N 0 0 450.922 5.612 50 30 JKEARN CCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000018244434 556314720 /nfs/dbraw/zinc/31/47/20/556314720.db2.gz JGJWEDRYUQISMX-SANMLTNESA-N 0 0 478.589 5.656 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000018244267 556314785 /nfs/dbraw/zinc/31/47/85/556314785.db2.gz SELXHWILDMMDPY-NDEPHWFRSA-N 0 0 481.552 5.981 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(SC)cc2)cc1OC ZINC000028052699 556315009 /nfs/dbraw/zinc/31/50/09/556315009.db2.gz HKHSPJOWDWZOOD-OSPHWJPCSA-N 0 0 462.571 5.680 50 30 JKEARN CCOc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000028052693 556315017 /nfs/dbraw/zinc/31/50/17/556315017.db2.gz IAWYYYCDLNPEHB-CRICUBBOSA-N 0 0 476.529 5.063 50 30 JKEARN CCOc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052639 556315022 /nfs/dbraw/zinc/31/50/22/556315022.db2.gz CFICCHXFNWDPFW-CJAUYULYSA-N 0 0 460.530 5.357 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@H]3C4=C(NC5=C3C(=O)CC(C)(C)C5)c3ccccc3C4=O)cc2)c1 ZINC000018249764 556315982 /nfs/dbraw/zinc/31/59/82/556315982.db2.gz SQKXEEORJDEQSG-AREMUKBSSA-N 0 0 489.571 6.152 50 30 JKEARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=NC=C(c1ccccc1)C(Cl)c1ccccc1 ZINC000028120394 556316117 /nfs/dbraw/zinc/31/61/17/556316117.db2.gz XBICWMYYYTWLTG-ORBPZCPTSA-N 0 0 490.825 6.727 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C1=O)cn2C ZINC000028182429 556316119 /nfs/dbraw/zinc/31/61/19/556316119.db2.gz QKPDWGYZXFACBT-ZMFRSBBQSA-N 0 0 454.526 5.141 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@H]2c1cccc(Cl)c1 ZINC000018250683 556316192 /nfs/dbraw/zinc/31/61/92/556316192.db2.gz HFLJXONATNMDAJ-SANMLTNESA-N 0 0 456.973 6.793 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H]3c3ccccc3)C2)cc1 ZINC000018250692 556316206 /nfs/dbraw/zinc/31/62/06/556316206.db2.gz YAYNSBQENZSMRD-AFMDSPMNSA-N 0 0 492.497 6.158 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C1=O)cn2C ZINC000028182506 556316377 /nfs/dbraw/zinc/31/63/77/556316377.db2.gz QDMGORNYBNLETO-MRUKODCESA-N 0 0 477.919 6.483 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000018250739 556316612 /nfs/dbraw/zinc/31/66/12/556316612.db2.gz LYWQNZVLCGBJLO-PBBNMVCDSA-N 0 0 470.638 7.229 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182580 556316645 /nfs/dbraw/zinc/31/66/45/556316645.db2.gz YGZDKDHZHGXXTR-ZRGSRPPYSA-N 0 0 491.946 6.966 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1cccs1 ZINC000018250730 556316708 /nfs/dbraw/zinc/31/67/08/556316708.db2.gz IXPOBCVUTCJUTR-AFJIDDCJSA-N 0 0 488.628 7.368 50 30 JKEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CC[C@H](C)Sc2ccccc21 ZINC000013113151 556316778 /nfs/dbraw/zinc/31/67/78/556316778.db2.gz IWESGRZKKYOKQK-KRWDZBQOSA-N 0 0 484.622 5.192 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182822 556316925 /nfs/dbraw/zinc/31/69/25/556316925.db2.gz OAMNMKOFZPJRSV-MIIWGQOJSA-N 0 0 460.574 5.470 50 30 JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(CC)c3ccc(OC)cc13)O2 ZINC000028182818 556316949 /nfs/dbraw/zinc/31/69/49/556316949.db2.gz PHRADTFBOXLGHS-YUMHPJSZSA-N 0 0 476.617 6.394 50 30 JKEARN CN(C)c1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018285670 556318943 /nfs/dbraw/zinc/31/89/43/556318943.db2.gz JDGYVPXJQPMSSF-NDEPHWFRSA-N 0 0 465.597 6.206 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@H]3c3cccnc3)C2)cc1OC ZINC000018323915 556319553 /nfs/dbraw/zinc/31/95/53/556319553.db2.gz BUHHCAPCQHGITF-PBBNMVCDSA-N 0 0 495.579 5.409 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2cccc(C(F)(F)F)c2)c1 ZINC000013121403 556337552 /nfs/dbraw/zinc/33/75/52/556337552.db2.gz JKARAUSUQZDAJK-UHFFFAOYSA-N 0 0 474.504 5.017 50 30 JKEARN Fc1ccc(-c2nc3ccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)cc3o2)cc1 ZINC000028632218 556338528 /nfs/dbraw/zinc/33/85/28/556338528.db2.gz UGRDHUKSZLZALZ-MZJWZYIUSA-N 0 0 461.290 7.407 50 30 JKEARN CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C ZINC000013127302 556343011 /nfs/dbraw/zinc/34/30/11/556343011.db2.gz QPWZTRHMYQXRPV-AWEZNQCLSA-N 0 0 455.609 5.188 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000019535887 556353038 /nfs/dbraw/zinc/35/30/38/556353038.db2.gz KXJSDXSUDDHPRO-QHCPKHFHSA-N 0 0 453.579 5.184 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000019536286 556353398 /nfs/dbraw/zinc/35/33/98/556353398.db2.gz IAOGZPLCFXJUPB-HHHXNRCGSA-N 0 0 489.612 5.830 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019638074 556359066 /nfs/dbraw/zinc/35/90/66/556359066.db2.gz ZJPXZRHEHAKHHX-OAQYLSRUSA-N 0 0 458.396 5.539 50 30 JKEARN CC1(C)Cc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)c2CO1 ZINC000019681371 556359361 /nfs/dbraw/zinc/35/93/61/556359361.db2.gz HDRPUNVOYAWIPB-UHFFFAOYSA-N 0 0 464.418 5.240 50 30 JKEARN CC1=C(C(=O)c2ccccc2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 ZINC000013133535 556359576 /nfs/dbraw/zinc/35/95/76/556359576.db2.gz DYYDPSPVXICAAE-VWLOTQADSA-N 0 0 485.012 5.868 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nc2sc3c(c2c1=O)CCCCC3 ZINC000013134411 556363236 /nfs/dbraw/zinc/36/32/36/556363236.db2.gz DDKMPNCHSFUTCX-CYBMUJFWSA-N 0 0 475.039 5.081 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019760447 556366309 /nfs/dbraw/zinc/36/63/09/556366309.db2.gz XPVGLNWTMINTRB-FIPFOOKPSA-N 0 0 494.547 5.700 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000019761545 556366827 /nfs/dbraw/zinc/36/68/27/556366827.db2.gz BDIRTTXPYYSWFV-BCHFMIIMSA-N 0 0 461.558 5.017 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019761603 556367121 /nfs/dbraw/zinc/36/71/21/556367121.db2.gz DYYZYOYJLJNELC-PWUYWRBVSA-N 0 0 479.576 5.540 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019762540 556367414 /nfs/dbraw/zinc/36/74/14/556367414.db2.gz VRVYMIQDHOYEAQ-NEKDWFFYSA-N 0 0 480.564 5.065 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019762313 556367419 /nfs/dbraw/zinc/36/74/19/556367419.db2.gz DRTFDDDOEPZMBV-CUBQBAPOSA-N 0 0 464.565 5.229 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019762307 556367476 /nfs/dbraw/zinc/36/74/76/556367476.db2.gz DRTFDDDOEPZMBV-YWEHKCAJSA-N 0 0 464.565 5.229 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019762304 556367482 /nfs/dbraw/zinc/36/74/82/556367482.db2.gz DRTFDDDOEPZMBV-UFHPHHKVSA-N 0 0 464.565 5.229 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019762652 556367532 /nfs/dbraw/zinc/36/75/32/556367532.db2.gz XNRULAKNJFTCMV-NEKDWFFYSA-N 0 0 465.549 5.497 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019770164 556367759 /nfs/dbraw/zinc/36/77/59/556367759.db2.gz UJNVOARVEZIRFW-RNAHPLFWSA-N 0 0 492.619 5.858 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019770289 556367780 /nfs/dbraw/zinc/36/77/80/556367780.db2.gz CYEPKAHOMLCHJH-HFJWLAOPSA-N 0 0 462.977 5.582 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019770887 556368374 /nfs/dbraw/zinc/36/83/74/556368374.db2.gz DDVRRJZOCQWIET-AVRWGWEMSA-N 0 0 481.976 5.282 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019770889 556368404 /nfs/dbraw/zinc/36/84/04/556368404.db2.gz DDVRRJZOCQWIET-IQGLISFBSA-N 0 0 481.976 5.282 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC ZINC000019771108 556368473 /nfs/dbraw/zinc/36/84/73/556368473.db2.gz LURUBBCVGYXTGV-OSPHWJPCSA-N 0 0 481.976 5.282 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772458 556368774 /nfs/dbraw/zinc/36/87/74/556368774.db2.gz MTWHQAGVRJHPHU-HOFKKMOUSA-N 0 0 471.597 5.680 50 30 biogenic JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000019771468 556368805 /nfs/dbraw/zinc/36/88/05/556368805.db2.gz JKKBXKAROXUOPZ-GKVSMKOHSA-N 0 0 481.976 5.282 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772483 556368876 /nfs/dbraw/zinc/36/88/76/556368876.db2.gz WSJNIYSWNCQVDV-UTKZUKDTSA-N 0 0 463.496 5.032 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772460 556368890 /nfs/dbraw/zinc/36/88/90/556368890.db2.gz MTWHQAGVRJHPHU-KCWPFWIISA-N 0 0 471.597 5.680 50 30 biogenic JKEARN O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019774616 556369214 /nfs/dbraw/zinc/36/92/14/556369214.db2.gz RXPJKEAZMHOLBI-UHFFFAOYSA-N 0 0 456.589 5.634 50 30 JKEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019775008 556369562 /nfs/dbraw/zinc/36/95/62/556369562.db2.gz MYNSQDLETAOVJE-UHFFFAOYSA-N 0 0 478.636 5.281 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2I)C2=C(CCCC2=O)N1 ZINC000019798099 556375946 /nfs/dbraw/zinc/37/59/46/556375946.db2.gz PFIDWIAUTLSSHF-OAQYLSRUSA-N 0 0 491.369 5.135 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000019798249 556375959 /nfs/dbraw/zinc/37/59/59/556375959.db2.gz KXJXIBGCYRNHSK-LYZGTLIUSA-N 0 0 487.596 5.551 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1 ZINC000019798807 556376136 /nfs/dbraw/zinc/37/61/36/556376136.db2.gz XVJWGPSPKVQMIV-NIYFSFCBSA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000019798804 556376170 /nfs/dbraw/zinc/37/61/70/556376170.db2.gz XVJWGPSPKVQMIV-AFMDSPMNSA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccc(C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)Sc2nnc(-c3ccc(F)cc3)o2)cc1 ZINC000019800121 556377118 /nfs/dbraw/zinc/37/71/18/556377118.db2.gz ZDCWGCBSKXRENQ-HPNDGRJYSA-N 0 0 493.476 5.193 50 30 JKEARN CCOc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)NC2=O)cc1 ZINC000019800254 556377182 /nfs/dbraw/zinc/37/71/82/556377182.db2.gz DRQPSVORTBONLQ-VOZXZEHESA-N 0 0 487.503 5.528 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000019800423 556377568 /nfs/dbraw/zinc/37/75/68/556377568.db2.gz NUDSEFCAEFEEHQ-SANMLTNESA-N 0 0 499.538 5.545 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 ZINC000019804557 556378652 /nfs/dbraw/zinc/37/86/52/556378652.db2.gz BEEQVOCZKCHRQZ-XMMPIXPASA-N 0 0 471.940 5.660 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2Cl)cc1 ZINC000019804559 556378790 /nfs/dbraw/zinc/37/87/90/556378790.db2.gz BEEQVOCZKCHRQZ-DEOSSOPVSA-N 0 0 471.940 5.660 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000019804975 556379016 /nfs/dbraw/zinc/37/90/16/556379016.db2.gz GIERQWPCPRRVJW-NFQMXDRXSA-N 0 0 453.538 5.383 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019805145 556379032 /nfs/dbraw/zinc/37/90/32/556379032.db2.gz XHZGCUAQEHBTLU-NEKDWFFYSA-N 0 0 494.547 5.700 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000019805160 556379042 /nfs/dbraw/zinc/37/90/42/556379042.db2.gz FTAZUSOOMASJJH-DFHRPNOPSA-N 0 0 471.597 5.933 50 30 JKEARN C=CCOc1c(Cl)cc([C@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1OC ZINC000019804675 556379046 /nfs/dbraw/zinc/37/90/46/556379046.db2.gz BCVGIVIXOKVRQG-OAQYLSRUSA-N 0 0 465.933 5.045 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000019805158 556379060 /nfs/dbraw/zinc/37/90/60/556379060.db2.gz FTAZUSOOMASJJH-SKCUWOTOSA-N 0 0 471.597 5.933 50 30 JKEARN N#Cc1c2c(c(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n3c4ccccc4nc13)CCC2 ZINC000019808708 556379763 /nfs/dbraw/zinc/37/97/63/556379763.db2.gz QYDKQXBBDDRIQN-UHFFFAOYSA-N 0 0 476.411 5.477 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000019808987 556380315 /nfs/dbraw/zinc/38/03/15/556380315.db2.gz KDZKRTUCWGVXTK-JOCHJYFZSA-N 0 0 470.447 5.041 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 ZINC000019809008 556380343 /nfs/dbraw/zinc/38/03/43/556380343.db2.gz WBORJUFEOBSVPB-MWTRTKDXSA-N 0 0 473.685 5.776 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC(F)(F)F)cc1 ZINC000019831292 556398392 /nfs/dbraw/zinc/39/83/92/556398392.db2.gz UKZIHELSCDNITF-JLTOFOAXSA-N 0 0 463.477 5.181 50 30 JKEARN CC(N=Nc1nc2ccccc2n1Cc1ccccc1)N=Nc1nc2ccccc2n1Cc1ccccc1 ZINC000031817337 556407446 /nfs/dbraw/zinc/40/74/46/556407446.db2.gz QGXCWMLNPUEUKG-NTXAUNKXSA-N 0 0 498.594 7.012 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1OC ZINC000031829202 556408321 /nfs/dbraw/zinc/40/83/21/556408321.db2.gz OOIXSCSFQULLOZ-MXAYSNPKSA-N 0 0 482.949 5.772 50 30 JKEARN CC(C)(C)c1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 ZINC000031829201 556408414 /nfs/dbraw/zinc/40/84/14/556408414.db2.gz JOXYVNJPFCOZBP-DICXZTSXSA-N 0 0 479.005 7.052 50 30 JKEARN COc1ccccc1CN=Nc1nc(-c2ccc(Cl)cc2)c(NC(=O)c2ccco2)s1 ZINC000031829218 556408571 /nfs/dbraw/zinc/40/85/71/556408571.db2.gz REGSWINHFAJTLR-CFRMEGHHSA-N 0 0 452.923 5.763 50 30 JKEARN CC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000031870557 556409131 /nfs/dbraw/zinc/40/91/31/556409131.db2.gz MKAPURLHYYUIIC-IVCJTWACSA-N 0 0 496.430 5.855 50 30 JKEARN COCc1cc(C)nc(N=NCc2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)c1C#N ZINC000032109673 556419823 /nfs/dbraw/zinc/41/98/23/556419823.db2.gz YEWBARUJACHUPJ-NVJOKUIPSA-N 0 0 485.371 5.749 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O ZINC000032123443 556426197 /nfs/dbraw/zinc/42/61/97/556426197.db2.gz UJCFBCVETQNXTI-IFSURCIMSA-N 0 0 464.590 6.521 50 30 JKEARN Cc1ccc(C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c2nc3ccccc3o2)cc1 ZINC000032617760 556451413 /nfs/dbraw/zinc/45/14/13/556451413.db2.gz ZMWWBCCPKGEVFK-CJLVFECKSA-N 0 0 450.450 6.728 50 30 JKEARN N#Cc1nc(-c2ccccc2)oc1NCCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 ZINC000032622252 556452160 /nfs/dbraw/zinc/45/21/60/556452160.db2.gz GIDCXEYUCCMMNJ-UHFFFAOYSA-N 0 0 497.005 5.451 50 30 JKEARN C=CCn1c(-c2ccccc2)c(NC(=O)c2ccc(C)cc2)s/c1=N\N=C/c1ccccc1 ZINC000032623436 556453363 /nfs/dbraw/zinc/45/33/63/556453363.db2.gz YSWRHWIWDJRNBF-VPEUHETCSA-N 0 0 452.583 5.898 50 30 JKEARN COc1cc(C(=O)/C(=C/c2ccc(C(C)C)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000032642226 556465502 /nfs/dbraw/zinc/46/55/02/556465502.db2.gz QECKMJTYDYXCHR-STZFKDTASA-N 0 0 456.542 6.136 50 30 JKEARN CCCCCOc1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)cc1 ZINC000032691025 556470722 /nfs/dbraw/zinc/47/07/22/556470722.db2.gz ZQJGJFPZAQEXHF-COEJQBHMSA-N 0 0 454.549 6.965 50 30 JKEARN CCc1cccc2c(C(=O)[C@H](OC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)c3ccccc3)c[nH]c21 ZINC000032739670 556479773 /nfs/dbraw/zinc/47/97/73/556479773.db2.gz TXHIKTWKNJIRHX-MUUNZHRXSA-N 0 0 481.552 5.007 50 30 JKEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2ccoc2C)n1CC=C ZINC000032745161 556482778 /nfs/dbraw/zinc/48/27/78/556482778.db2.gz GKGMVFSWOLSUGR-UHFFFAOYSA-N 0 0 493.452 5.163 50 30 JKEARN CSC1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2F)NC(=O)N1c1ccc(C)c(C)c1 ZINC000032818812 556503034 /nfs/dbraw/zinc/50/30/34/556503034.db2.gz SRWBQZJZNBZPGG-XMMPIXPASA-N 0 0 460.574 6.479 50 30 JKEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1ccc(SC)cc1 ZINC000032858224 556513457 /nfs/dbraw/zinc/51/34/57/556513457.db2.gz QHGYRHVDFPNTEQ-UHFFFAOYSA-N 0 0 482.675 5.793 50 30 JKEARN COCCCn1cc(-c2c3ccccc3oc2C(=O)Nc2ccc(Cl)cc2C)cc(C#N)c1=O ZINC000032913474 556538004 /nfs/dbraw/zinc/53/80/04/556538004.db2.gz GCGSZUGNOOAWJX-UHFFFAOYSA-N 0 0 475.932 5.384 50 30 JKEARN COc1cc(/C=C/C(=O)c2c(C)nc3ccc(C)cc3c2-c2ccccc2)cc(OC)c1OC ZINC000032929389 556545640 /nfs/dbraw/zinc/54/56/40/556545640.db2.gz MFXLQNCVBIVDGO-WYMLVPIESA-N 0 0 453.538 6.441 50 30 JKEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)cc(C)c2)c1 ZINC000032943077 556553542 /nfs/dbraw/zinc/55/35/42/556553542.db2.gz CEULDBAWIPZCHZ-UHFFFAOYSA-N 0 0 470.573 5.243 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)cc(C)c2)cc1OCC ZINC000032943152 556553586 /nfs/dbraw/zinc/55/35/86/556553586.db2.gz YDLRVHYGPAOTDO-UHFFFAOYSA-N 0 0 498.627 6.023 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2C)cc1 ZINC000032943143 556553662 /nfs/dbraw/zinc/55/36/62/556553662.db2.gz SXSNEKREDZBTND-UHFFFAOYSA-N 0 0 454.574 5.624 50 30 JKEARN COc1ccccc1NC(=NC(=O)c1cccc(Br)c1)NCCc1c[nH]c2ccccc12 ZINC000032943162 556553859 /nfs/dbraw/zinc/55/38/59/556553859.db2.gz NIMFNXGSNNBYCM-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 JKEARN Cc1ccc(C)n1-c1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2C)cc1 ZINC000032943170 556553889 /nfs/dbraw/zinc/55/38/89/556553889.db2.gz ISMRQUDCWVMNLK-UHFFFAOYSA-N 0 0 489.623 6.324 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2cccc(Br)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943160 556553976 /nfs/dbraw/zinc/55/39/76/556553976.db2.gz XTHPSNBGQMXABC-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN CC(=O)Nc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2C)c1 ZINC000032943193 556553999 /nfs/dbraw/zinc/55/39/99/556553999.db2.gz WKIRWWTVJLTOTP-UHFFFAOYSA-N 0 0 467.573 5.184 50 30 JKEARN CC(=O)Nc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(Cl)ccc2C)cc1 ZINC000032943254 556554117 /nfs/dbraw/zinc/55/41/17/556554117.db2.gz ZEESYFPUEUFGKC-UHFFFAOYSA-N 0 0 487.991 5.529 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccc(OC)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943233 556554194 /nfs/dbraw/zinc/55/41/94/556554194.db2.gz FZCOJNDQIOUAOO-UHFFFAOYSA-N 0 0 456.546 5.016 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(Cl)ccc2C)cc1 ZINC000032943252 556554206 /nfs/dbraw/zinc/55/42/06/556554206.db2.gz LPPFSAWJTQJVPA-UHFFFAOYSA-N 0 0 474.992 5.969 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(Cl)c2C)cc1OC ZINC000032943307 556554443 /nfs/dbraw/zinc/55/44/43/556554443.db2.gz UTCVYGCEGRAXJS-UHFFFAOYSA-N 0 0 490.991 5.588 50 30 biogenic JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)c(F)c1)NCCc1c[nH]c2ccccc12 ZINC000032943302 556554473 /nfs/dbraw/zinc/55/44/73/556554473.db2.gz YCVQMXJCQJCRDV-UHFFFAOYSA-N 0 0 478.955 5.718 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCCc1c[nH]c2ccccc12 ZINC000032943374 556554790 /nfs/dbraw/zinc/55/47/90/556554790.db2.gz OWITYNYZRXHRBC-UHFFFAOYSA-N 0 0 470.573 5.188 50 30 biogenic JKEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(Br)c2)cc1F ZINC000032943504 556555451 /nfs/dbraw/zinc/55/54/51/556555451.db2.gz OJMNELYJQOIOGI-UHFFFAOYSA-N 0 0 493.380 5.819 50 30 JKEARN C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000032957726 556571149 /nfs/dbraw/zinc/57/11/49/556571149.db2.gz YIKLGGKYGICCCN-ROUUACIJSA-N 0 0 497.624 5.224 50 30 JKEARN CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)c1cc(C#N)c(=O)n(C2CCCCC2)c1 ZINC000032957968 556571920 /nfs/dbraw/zinc/57/19/20/556571920.db2.gz VNISNWVUHLHIMI-UHFFFAOYSA-N 0 0 497.595 5.345 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000033832338 560088441 /nfs/dbraw/zinc/08/84/41/560088441.db2.gz ODSSDTBFHAYYMD-UDCMDXMYSA-N 0 0 468.766 8.596 50 30 biogenic,in-vitro JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2OC)cc1 ZINC000008438764 562939333 /nfs/dbraw/zinc/93/93/33/562939333.db2.gz OSFUKKXMEAGNGB-SANMLTNESA-N 0 0 482.536 5.006 50 30 JKEARN CCCCS(=O)(=O)C[C@@H](O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000008589848 562942455 /nfs/dbraw/zinc/94/24/55/562942455.db2.gz BOUJVFZWZPSKRE-QFIPXVFZSA-N 0 0 480.655 5.264 50 30 JKEARN C=CCn1c(SCc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)nnc1-c1ccccc1F ZINC000008694067 562954621 /nfs/dbraw/zinc/95/46/21/562954621.db2.gz KYVAMJHDAAJKBO-UHFFFAOYSA-N 0 0 475.574 5.528 50 30 aggregator JKEARN COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000008723250 562954764 /nfs/dbraw/zinc/95/47/64/562954764.db2.gz MJDXFEMLLSXKAL-ROUMAOROSA-N 0 0 468.546 5.204 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000033932454 563111300 /nfs/dbraw/zinc/11/13/00/563111300.db2.gz ZQODHEJCJCMZJC-BKVQYAJGSA-N 0 0 479.573 5.309 50 30 JKEARN O=C1/C(=C\c2c(O)ccc3ccccc32)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000038176067 563133000 /nfs/dbraw/zinc/13/30/00/563133000.db2.gz FNBGJMIISSYRNC-GIEPNVOJSA-N 0 0 450.563 6.218 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049605140 563203074 /nfs/dbraw/zinc/20/30/74/563203074.db2.gz YGCOMBKZFUMALE-UHFFFAOYSA-N 0 0 484.240 7.406 50 30 JKEARN N#Cc1ccccc1NC(=O)c1sc(Nc2ccccc2)c(-c2nc3ccccc3s2)c1N ZINC000059933295 563209425 /nfs/dbraw/zinc/20/94/25/563209425.db2.gz ZRQJRXUUAULCPD-JOCHJYFZSA-N 0 0 467.579 5.723 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC ZINC000008384220 569589346 /nfs/dbraw/zinc/58/93/46/569589346.db2.gz KCBMUNNTQFGYET-QHCPKHFHSA-N 0 0 481.570 5.697 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC ZINC000008384219 569589398 /nfs/dbraw/zinc/58/93/98/569589398.db2.gz KCBMUNNTQFGYET-HSZRJFAPSA-N 0 0 481.570 5.697 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008440099 569589988 /nfs/dbraw/zinc/58/99/88/569589988.db2.gz LWCBJAUGPAALQU-QFIPXVFZSA-N 0 0 461.562 5.678 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000008440558 569590029 /nfs/dbraw/zinc/59/00/29/569590029.db2.gz QVQRKNPQRLWUMP-ZBLYBZFDSA-N 0 0 475.585 5.409 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C)cc1 ZINC000008440736 569590129 /nfs/dbraw/zinc/59/01/29/569590129.db2.gz DSMLUTBGVOHHBV-CJFMBICVSA-N 0 0 465.977 5.200 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 ZINC000008441106 569590170 /nfs/dbraw/zinc/59/01/70/569590170.db2.gz SGXIDSZXSQMALI-UHFFFAOYSA-N 0 0 463.606 6.943 50 30 JKEARN COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N ZINC000008441104 569590181 /nfs/dbraw/zinc/59/01/81/569590181.db2.gz NQROFSIVNJGPND-UHFFFAOYSA-N 0 0 465.578 6.335 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 ZINC000008440725 569590204 /nfs/dbraw/zinc/59/02/04/569590204.db2.gz MRJXLUVMCRSMFH-QHCPKHFHSA-N 0 0 457.979 5.430 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)ccc3C)c2C#N)cc1 ZINC000008441148 569590279 /nfs/dbraw/zinc/59/02/79/569590279.db2.gz FPUFPEMFAGPWPA-UHFFFAOYSA-N 0 0 479.605 6.644 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000008441163 569590302 /nfs/dbraw/zinc/59/03/02/569590302.db2.gz CFBPSUREAQRGHV-UHFFFAOYSA-N 0 0 494.660 7.894 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cc(C)cc(C)c3)c2C#N)cc1 ZINC000008441448 569590429 /nfs/dbraw/zinc/59/04/29/569590429.db2.gz KPNYYJNBIJJLPN-UHFFFAOYSA-N 0 0 493.632 6.952 50 30 JKEARN CCCOc1ccccc1[C@@H]1CC(=O)C2C(=Nc3ccccc3N(C(C)=O)[C@H]2c2ccc(OC)cc2)C1 ZINC000008445112 569590537 /nfs/dbraw/zinc/59/05/37/569590537.db2.gz PJBRAPMNULBSBF-UGDMGKLASA-N 0 0 496.607 6.405 50 30 JKEARN CCCCOc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccccc3)C2)cc1 ZINC000008445136 569590667 /nfs/dbraw/zinc/59/06/67/569590667.db2.gz HOLOEFBGAKBNJW-DLLPINGYSA-N 0 0 480.608 6.786 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 ZINC000008445857 569590688 /nfs/dbraw/zinc/59/06/88/569590688.db2.gz IAFQWIVOXMKQAG-UHFFFAOYSA-N 0 0 493.632 7.034 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=Nc1ccc(Oc3ccccc3)cc1)c1ccccc1)CCCC2 ZINC000008445931 569590694 /nfs/dbraw/zinc/59/06/94/569590694.db2.gz ABBVPKPNQBYVGI-UHFFFAOYSA-N 0 0 496.632 7.786 50 30 JKEARN CCOC(=O)/C(=N\OC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000008448135 569590817 /nfs/dbraw/zinc/59/08/17/569590817.db2.gz HZUYVNWQSAISMN-KRUMMXJUSA-N 0 0 471.582 5.461 50 30 JKEARN CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Br)cc2)S/C1=N/c1ccccc1 ZINC000008451929 569590982 /nfs/dbraw/zinc/59/09/82/569590982.db2.gz CRKQSJHTLFTORT-UMUYUUQJSA-N 0 0 479.399 6.262 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)c(OCC)c1 ZINC000008452840 569591080 /nfs/dbraw/zinc/59/10/80/569591080.db2.gz BKDCSRLJZMDWNG-HSZRJFAPSA-N 0 0 497.975 5.172 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2ccc3c(c2)oc2ccccc23)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000055184917 569591288 /nfs/dbraw/zinc/59/12/88/569591288.db2.gz XUCAACVUFULZMI-AJBULDERSA-N 0 0 490.563 6.567 50 30 JKEARN Brc1ccc(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1 ZINC000008453706 569591351 /nfs/dbraw/zinc/59/13/51/569591351.db2.gz QXUGFEHKTROQFT-AFUMVMLFSA-N 0 0 457.335 5.236 50 30 JKEARN CC(=C1C(=O)c2ccccc2C1=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1 ZINC000008456947 569591731 /nfs/dbraw/zinc/59/17/31/569591731.db2.gz MWZYTLSBXQUQDV-MUUNZHRXSA-N 0 0 489.575 6.051 50 30 JKEARN CC1=C(C(F)(F)F)C(=NNc2ccc(F)c(Cl)c2)C(=S)N1c1nc2ccccc2o1 ZINC000008694719 569593344 /nfs/dbraw/zinc/59/33/44/569593344.db2.gz HTBJTNAAGXHFNC-YUMHPJSZSA-N 0 0 454.836 6.072 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008695134 569593510 /nfs/dbraw/zinc/59/35/10/569593510.db2.gz QZKWUKUVRQKCFL-MUUNZHRXSA-N 0 0 492.619 6.595 50 30 JKEARN Clc1ccc(Cl)c(-c2ccc(C=NN=c3nc(Nc4ccccc4)[nH]c(N4CCCC4)n3)o2)c1 ZINC000008695526 569593706 /nfs/dbraw/zinc/59/37/06/569593706.db2.gz SXAHTKAMZMYUSV-JFLMPSFJSA-N 0 0 494.386 6.228 50 30 JKEARN CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccc(OC)cc4)ccc3C#N)sc2c1 ZINC000008706725 569594563 /nfs/dbraw/zinc/59/45/63/569594563.db2.gz PRVBAHPUVYGBBP-UHFFFAOYSA-N 0 0 476.583 5.368 50 30 JKEARN COc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Br)c1O ZINC000008721666 569598680 /nfs/dbraw/zinc/59/86/80/569598680.db2.gz LNIHIZXFUFYBKL-MXAYSNPKSA-N 0 0 491.451 5.917 50 30 JKEARN O=C(N=CNc1ccc(Cl)cc1)[C@@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000008733572 569601687 /nfs/dbraw/zinc/60/16/87/569601687.db2.gz ROHWYWYGTPHXSX-AREMUKBSSA-N 0 0 470.931 6.509 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(C)c2C)c1C ZINC000032971655 569603778 /nfs/dbraw/zinc/60/37/78/569603778.db2.gz CQNPDTYAUMBTSX-UHFFFAOYSA-N 0 0 459.638 5.832 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCc1c(C)nn(CC)c1C ZINC000032971622 569603789 /nfs/dbraw/zinc/60/37/89/569603789.db2.gz IPURASCDVFHBDG-UHFFFAOYSA-N 0 0 475.637 5.614 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(C(C)C)cc2)c1C ZINC000032971558 569603793 /nfs/dbraw/zinc/60/37/93/569603793.db2.gz HPCFNEMWYKNOHQ-UHFFFAOYSA-N 0 0 452.002 5.695 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cc(Cl)ccc2C)c1C ZINC000032971624 569603800 /nfs/dbraw/zinc/60/38/00/569603800.db2.gz BHKWFGGTPKVBIO-UHFFFAOYSA-N 0 0 480.056 6.177 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(OC)c(OC)c2)c1C ZINC000032971665 569603840 /nfs/dbraw/zinc/60/38/40/569603840.db2.gz RNANSNOPSQBSGQ-UHFFFAOYSA-N 0 0 491.636 5.233 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(F)(F)F)cc2)Nc2ccc(C(C)C)cc2)c1C ZINC000032971670 569603896 /nfs/dbraw/zinc/60/38/96/569603896.db2.gz RJVYPWXIDRDARA-UHFFFAOYSA-N 0 0 485.554 6.060 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(Cl)cc2C)c1C ZINC000032971708 569603933 /nfs/dbraw/zinc/60/39/33/569603933.db2.gz RREWUPVCWCOUDD-UHFFFAOYSA-N 0 0 458.393 5.533 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1ccccc1Br)NCc1c(C)nn(CC)c1C ZINC000032972136 569604157 /nfs/dbraw/zinc/60/41/57/569604157.db2.gz SQQXJJULFJFKIR-UHFFFAOYSA-N 0 0 482.426 5.243 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972831 569604436 /nfs/dbraw/zinc/60/44/36/569604436.db2.gz JIOVVNIOJGIKLI-UHFFFAOYSA-N 0 0 474.392 5.315 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cc(Cl)ccc2C)c(C)n1 ZINC000032972785 569604451 /nfs/dbraw/zinc/60/44/51/569604451.db2.gz XJPZOBBWIXZRQZ-UHFFFAOYSA-N 0 0 467.017 5.027 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(Cl)c2C)c(C)n1 ZINC000032972850 569604532 /nfs/dbraw/zinc/60/45/32/569604532.db2.gz PIMDZYOXSZWEPB-UHFFFAOYSA-N 0 0 452.002 5.578 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cccc(Cl)c2C)c(C)n1 ZINC000032972845 569604589 /nfs/dbraw/zinc/60/45/89/569604589.db2.gz YRNQNKWUENCEDR-UHFFFAOYSA-N 0 0 452.002 5.578 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2cccc(C)c2C)c(C)n1 ZINC000032973026 569604690 /nfs/dbraw/zinc/60/46/90/569604690.db2.gz WPASDUWWCYSZDV-UHFFFAOYSA-N 0 0 482.426 5.379 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(C)cc2C)c1C ZINC000032973218 569604723 /nfs/dbraw/zinc/60/47/23/569604723.db2.gz DKXNCORPBAMPTI-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Br)Nc2ccccc2C)c1C ZINC000032973172 569604727 /nfs/dbraw/zinc/60/47/27/569604727.db2.gz CCDOSVBTZIXUDX-UHFFFAOYSA-N 0 0 482.426 5.031 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(Cl)ccc2C)c1C ZINC000032973161 569604777 /nfs/dbraw/zinc/60/47/77/569604777.db2.gz GGJJENRSOFQUFG-UHFFFAOYSA-N 0 0 472.420 5.576 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Br)Nc2ccc(C)cc2C)c1C ZINC000032973223 569604799 /nfs/dbraw/zinc/60/47/99/569604799.db2.gz HHUIFCIFYUXMCK-UHFFFAOYSA-N 0 0 496.453 5.340 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(C(C)C)cc2)c1C ZINC000032973281 569604829 /nfs/dbraw/zinc/60/48/29/569604829.db2.gz OMTFSDOVLLDWOB-UHFFFAOYSA-N 0 0 466.029 5.737 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(C)cc(C)c2)c1C ZINC000032973370 569604890 /nfs/dbraw/zinc/60/48/90/569604890.db2.gz VAFRTDCJWNFHKI-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(F)cc2)c1C ZINC000032973414 569604945 /nfs/dbraw/zinc/60/49/45/569604945.db2.gz VWAARGRIGBAWHN-UHFFFAOYSA-N 0 0 463.601 5.397 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2ccc(Cl)cc2C)c1C ZINC000032973480 569604953 /nfs/dbraw/zinc/60/49/53/569604953.db2.gz JGHFIJSDPSSHMP-UHFFFAOYSA-N 0 0 455.965 5.061 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc(C(C)C)cc1 ZINC000032973610 569605054 /nfs/dbraw/zinc/60/50/54/569605054.db2.gz JBWMWVOGKDNPOZ-UHFFFAOYSA-N 0 0 452.002 5.254 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cc1C ZINC000032973860 569605220 /nfs/dbraw/zinc/60/52/20/569605220.db2.gz FKLSQLXZBAUBAH-UHFFFAOYSA-N 0 0 458.393 5.093 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2/SC(=O)N(NC(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000059528067 569606609 /nfs/dbraw/zinc/60/66/09/569606609.db2.gz HQOFGYVDASTCOS-PTGBLXJZSA-N 0 0 466.603 6.116 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Br)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984174 569607379 /nfs/dbraw/zinc/60/73/79/569607379.db2.gz XEXWDSBTFOQYTI-UHFFFAOYSA-N 0 0 454.345 5.407 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984179 569607383 /nfs/dbraw/zinc/60/73/83/569607383.db2.gz NBRDJWOPQXAGFG-UHFFFAOYSA-N 0 0 477.891 6.317 50 30 JKEARN O=C(c1ccccc1)C1=CN(c2ccc(Oc3ccccc3)cc2)c2ccccc2S1(=O)=O ZINC000032984115 569607385 /nfs/dbraw/zinc/60/73/85/569607385.db2.gz XYZKWPJTNAZIPO-UHFFFAOYSA-N 0 0 453.519 6.129 50 30 JKEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c1 ZINC000032984238 569607386 /nfs/dbraw/zinc/60/73/86/569607386.db2.gz QMRSPOWOVNQPOM-UHFFFAOYSA-N 0 0 467.930 5.166 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(OC(F)(F)F)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984212 569607391 /nfs/dbraw/zinc/60/73/91/569607391.db2.gz IOHVJULFEPRGCO-UHFFFAOYSA-N 0 0 475.444 5.244 50 30 JKEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)c1 ZINC000032984270 569607398 /nfs/dbraw/zinc/60/73/98/569607398.db2.gz HDRXEQJFLIPLQF-UHFFFAOYSA-N 0 0 461.539 5.130 50 30 JKEARN CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1 ZINC000032984271 569607400 /nfs/dbraw/zinc/60/74/00/569607400.db2.gz YMRZJPBOTHAPGT-UHFFFAOYSA-N 0 0 461.539 5.130 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984208 569607404 /nfs/dbraw/zinc/60/74/04/569607404.db2.gz MWBIJIFCZUAMBE-UHFFFAOYSA-N 0 0 460.338 5.652 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984156 569607439 /nfs/dbraw/zinc/60/74/39/569607439.db2.gz NQRFFORFWXQSNT-UHFFFAOYSA-N 0 0 467.546 6.437 50 30 JKEARN CCOc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984395 569607494 /nfs/dbraw/zinc/60/74/94/569607494.db2.gz JCUXHDZDBIKVHV-UHFFFAOYSA-N 0 0 457.910 5.528 50 30 JKEARN CSc1cccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984421 569607500 /nfs/dbraw/zinc/60/75/00/569607500.db2.gz XLZRQMVJFQPWFL-UHFFFAOYSA-N 0 0 453.560 5.814 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(C(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984445 569607531 /nfs/dbraw/zinc/60/75/31/569607531.db2.gz IUIIXCDQMSPRRL-UHFFFAOYSA-N 0 0 465.546 5.998 50 30 JKEARN COc1cc(OC)cc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984417 569607534 /nfs/dbraw/zinc/60/75/34/569607534.db2.gz AKEPMQFKGJOKBC-UHFFFAOYSA-N 0 0 467.518 5.109 50 30 JKEARN CCCCc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984475 569607600 /nfs/dbraw/zinc/60/76/00/569607600.db2.gz SADMILRNQTWZTG-UHFFFAOYSA-N 0 0 477.582 5.696 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984492 569607659 /nfs/dbraw/zinc/60/76/59/569607659.db2.gz CWIUFXKFOFRKIN-UHFFFAOYSA-N 0 0 455.919 5.007 50 30 JKEARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(C#N)cc1)N(C(=O)CC)c1ccc(C)cc1-2 ZINC000032997444 569611230 /nfs/dbraw/zinc/61/12/30/569611230.db2.gz CQGXEJYTGSNGRP-XMMPIXPASA-N 0 0 459.575 5.445 50 30 JKEARN CCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccccc1C#N ZINC000032997602 569611439 /nfs/dbraw/zinc/61/14/39/569611439.db2.gz AXZAZFYXHRPYML-VWLOTQADSA-N 0 0 473.602 5.609 50 30 JKEARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(C#N)cc1)N(C(=O)CC)c1c(C)cc(C)cc1-2 ZINC000032997578 569611470 /nfs/dbraw/zinc/61/14/70/569611470.db2.gz VWQRACIAGFJQHT-RUZDIDTESA-N 0 0 473.602 5.754 50 30 JKEARN CCCCSc1nnc2c(n1)O[C@H](c1ccccc1C#N)N(C(C)=O)c1c(C)cc(C)cc1-2 ZINC000032997636 569611574 /nfs/dbraw/zinc/61/15/74/569611574.db2.gz VDOWDOHAROGZOS-XMMPIXPASA-N 0 0 459.575 5.363 50 30 JKEARN CCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032997953 569611924 /nfs/dbraw/zinc/61/19/24/569611924.db2.gz VQZSKWCQJXFZPQ-RUZDIDTESA-N 0 0 473.602 5.691 50 30 JKEARN CC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1ccccc1C#N ZINC000032998023 569612069 /nfs/dbraw/zinc/61/20/69/569612069.db2.gz YOWQPGKFQVKWPR-DEOSSOPVSA-N 0 0 459.575 5.301 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1sc2ncccc2c1N ZINC000064370134 569616651 /nfs/dbraw/zinc/61/66/51/569616651.db2.gz LGFCTFJXJGJYIZ-UHFFFAOYSA-N 0 0 471.011 5.016 50 30 JKEARN CCC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n([C@H](CC)C(=O)Nc2cccc(C#N)c2)c1=O ZINC000033012247 569617446 /nfs/dbraw/zinc/61/74/46/569617446.db2.gz SLOQSHDLTOAVLL-XMMPIXPASA-N 0 0 493.567 5.182 50 30 JKEARN O=C1/C(=C/c2c(O)ccc3ccccc32)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 ZINC000064474598 569618029 /nfs/dbraw/zinc/61/80/29/569618029.db2.gz FNBGJMIISSYRNC-YQMYXEPDSA-N 0 0 450.563 6.218 50 30 JKEARN C=CCc1cccc(C2=NN(C(C)=O)[C@H](c3cccc(NC(=O)c4ccccc4C)c3)O2)c1OC(C)=O ZINC000064567841 569619903 /nfs/dbraw/zinc/61/99/03/569619903.db2.gz ICRLKYPAMYXGRI-LJAQVGFWSA-N 0 0 497.551 5.140 50 30 JKEARN COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccccc1C#N ZINC000033286766 569622305 /nfs/dbraw/zinc/62/23/05/569622305.db2.gz CMHXCLJWSLAKOW-GRSHGNNSSA-N 0 0 487.375 5.353 50 30 JKEARN COc1cc(/C=C2/SC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000033291693 569622320 /nfs/dbraw/zinc/62/23/20/569622320.db2.gz CEADTJBUPRZZIG-ZVHZXABRSA-N 0 0 456.523 5.695 50 30 JKEARN CCc1ccc(-c2nc3sc(N4CCN(Cc5cccc(C#N)c5)CC4)nn3c2NC(C)(C)C)cc1 ZINC000064746756 569625679 /nfs/dbraw/zinc/62/56/79/569625679.db2.gz CCIISOUNIXXFSQ-UHFFFAOYSA-N 0 0 499.688 5.424 50 30 JKEARN CCc1ccc(-c2nc3sc(N4CCN(Cc5ccccc5C#N)CC4)nn3c2NC(C)(C)C)cc1 ZINC000064746755 569625691 /nfs/dbraw/zinc/62/56/91/569625691.db2.gz QRJPREIUNCPGGU-UHFFFAOYSA-N 0 0 499.688 5.424 50 30 JKEARN Cc1ccccc1-c1nc2sc(N3CCN(Cc4ccc(C#N)cc4)CC3)nn2c1NC(C)(C)C ZINC000064746762 569625741 /nfs/dbraw/zinc/62/57/41/569625741.db2.gz WTKVBUGEJJFIDJ-UHFFFAOYSA-N 0 0 485.661 5.171 50 30 JKEARN Cc1cccc(-c2nc3sc(N4CCN(Cc5cccc(C#N)c5)CC4)nn3c2NC(C)(C)C)c1 ZINC000064746812 569625834 /nfs/dbraw/zinc/62/58/34/569625834.db2.gz VLOUXYCBMBMWLM-UHFFFAOYSA-N 0 0 485.661 5.171 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2ccc(C(F)(F)F)cc2)C1 ZINC000064775558 569627582 /nfs/dbraw/zinc/62/75/82/569627582.db2.gz JDZGOIMFAOXLKN-JOCHJYFZSA-N 0 0 480.490 5.812 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 ZINC000064775566 569627618 /nfs/dbraw/zinc/62/76/18/569627618.db2.gz SGZTUWSBFOTPSB-RUZDIDTESA-N 0 0 470.573 5.419 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2c(F)cccc2Cl)cc1 ZINC000064775611 569627706 /nfs/dbraw/zinc/62/77/06/569627706.db2.gz KVMLKOJVATZXJF-QFIPXVFZSA-N 0 0 450.901 5.258 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(C)c(C)c3)cnn21 ZINC000064775570 569627726 /nfs/dbraw/zinc/62/77/26/569627726.db2.gz XAQUXEMNKAXEAA-RUZDIDTESA-N 0 0 470.573 5.419 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C)c2)nnc1-c1sc2ncccc2c1N ZINC000064794682 569629945 /nfs/dbraw/zinc/62/99/45/569629945.db2.gz LRCSEVXLKHWGST-UHFFFAOYSA-N 0 0 471.011 5.016 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1sc2ncccc2c1N ZINC000064794684 569629965 /nfs/dbraw/zinc/62/99/65/569629965.db2.gz DCWQNCROUNLJNC-UHFFFAOYSA-N 0 0 471.011 5.016 50 30 JKEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1OCC ZINC000064797979 569630466 /nfs/dbraw/zinc/63/04/66/569630466.db2.gz YUBRHYGCMCSQJZ-GOSISDBHSA-N 0 0 469.584 5.019 50 30 JKEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(Cl)cc3)csc21 ZINC000064798806 569630749 /nfs/dbraw/zinc/63/07/49/569630749.db2.gz XFUZVDLXFRZHBH-KRWDZBQOSA-N 0 0 490.002 5.282 50 30 JKEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(Cl)cc3)csc21 ZINC000064798791 569630805 /nfs/dbraw/zinc/63/08/05/569630805.db2.gz CIXXFKGTWOJIRE-KRWDZBQOSA-N 0 0 459.976 5.273 50 30 JKEARN COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OCc1cccc2ccccc21 ZINC000033725690 569632103 /nfs/dbraw/zinc/63/21/03/569632103.db2.gz RISJGDNGYQCHIY-PKAZHMFMSA-N 0 0 480.589 6.627 50 30 JKEARN COc1cc(/C=C\C(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)cc(OC)c1OC ZINC000033737282 569632841 /nfs/dbraw/zinc/63/28/41/569632841.db2.gz VCMUFMPTVSQWEZ-RAXLEYEMSA-N 0 0 473.956 6.786 50 30 JKEARN COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CCCC3)cc1OC ZINC000033781368 569634662 /nfs/dbraw/zinc/63/46/62/569634662.db2.gz IAXMQZPJLGFPLJ-UHFFFAOYSA-N 0 0 465.600 5.309 50 30 JKEARN CCCOC(=O)c1cccc(/N=C2/NC(=O)/C(=C/c3cc(C(C)C)c(OC)cc3C)S2)c1 ZINC000033854024 569636426 /nfs/dbraw/zinc/63/64/26/569636426.db2.gz BDHHRPRHHRUDJV-HMAPJEAMSA-N 0 0 452.576 5.585 50 30 JKEARN COc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N ZINC000033928430 569637861 /nfs/dbraw/zinc/63/78/61/569637861.db2.gz OZLHIOHWBXMVOC-TWJOJJKGSA-N 0 0 465.940 5.633 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 ZINC000033930687 569637890 /nfs/dbraw/zinc/63/78/90/569637890.db2.gz WNWYRMLAWOBHBG-WTVARKITSA-N 0 0 493.575 5.546 50 30 JKEARN CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc(N(C)C)cc1Cc1ccc(OC)cc1 ZINC000034247220 569639894 /nfs/dbraw/zinc/63/98/94/569639894.db2.gz PECLIDRYTLHQPG-UHFFFAOYSA-N 0 0 473.679 5.691 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2ccc(Br)cc2)C1 ZINC000064874013 569641244 /nfs/dbraw/zinc/64/12/44/569641244.db2.gz LTEYEISVHXQZDM-JOCHJYFZSA-N 0 0 491.389 5.556 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21 ZINC000064874035 569641296 /nfs/dbraw/zinc/64/12/96/569641296.db2.gz IMXCHBHSIVOXBV-HSZRJFAPSA-N 0 0 476.964 5.456 50 30 JKEARN CCOc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 ZINC000064874023 569641320 /nfs/dbraw/zinc/64/13/20/569641320.db2.gz RPPPYGVGYMCHNT-DEOSSOPVSA-N 0 0 456.546 5.192 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(Br)cc2)cc1 ZINC000064874178 569641366 /nfs/dbraw/zinc/64/13/66/569641366.db2.gz ULPMASUMDIHSQQ-QFIPXVFZSA-N 0 0 477.362 5.228 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1cccc(Cl)c1 ZINC000064874117 569641376 /nfs/dbraw/zinc/64/13/76/569641376.db2.gz NGIRECBEORVGCA-OAQYLSRUSA-N 0 0 453.329 5.464 50 30 JKEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1cccc(Br)c1 ZINC000064874187 569641433 /nfs/dbraw/zinc/64/14/33/569641433.db2.gz BZAHWPALDHROJD-NRFANRHFSA-N 0 0 481.325 5.059 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(CC)cc2)cc1 ZINC000064874161 569641441 /nfs/dbraw/zinc/64/14/41/569641441.db2.gz MIZJKONQGZTMHK-RUZDIDTESA-N 0 0 456.546 5.119 50 30 JKEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000064874193 569641443 /nfs/dbraw/zinc/64/14/43/569641443.db2.gz SSCAFVLFTLMTKX-HSZRJFAPSA-N 0 0 462.937 5.210 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccccc1Cl ZINC000064874104 569641450 /nfs/dbraw/zinc/64/14/50/569641450.db2.gz XFANLDNIYMHTRB-OAQYLSRUSA-N 0 0 453.329 5.464 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1c(Cl)cccc1Cl ZINC000064874244 569641507 /nfs/dbraw/zinc/64/15/07/569641507.db2.gz PRFVCDYORWGNEU-NRFANRHFSA-N 0 0 487.774 6.118 50 30 JKEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Cl)cc1Cl ZINC000064874231 569641518 /nfs/dbraw/zinc/64/15/18/569641518.db2.gz KAJVCKOCGLMZEE-NRFANRHFSA-N 0 0 471.319 5.603 50 30 JKEARN O=C(Nc1ccc(F)cc1)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1c(Cl)cccc1Cl ZINC000064874239 569641565 /nfs/dbraw/zinc/64/15/65/569641565.db2.gz WNZQHQSYAQZRLF-OAQYLSRUSA-N 0 0 471.319 5.603 50 30 JKEARN N#Cc1ccc(CN2CCCN(c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)C2=O)cc1 ZINC000034735437 569654018 /nfs/dbraw/zinc/65/40/18/569654018.db2.gz FHCUITKDJSCLOB-UHFFFAOYSA-N 0 0 478.474 5.662 50 30 JKEARN CC1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(Cc2cccc(C#N)c2)CC3)CC1 ZINC000034755765 569655996 /nfs/dbraw/zinc/65/59/96/569655996.db2.gz CAUVOGDYNUOMGV-UHFFFAOYSA-N 0 0 457.553 5.074 50 30 JKEARN C=CCN(CC(=O)N1CCCC[C@H]1c1nc(-c2cccc(Cl)c2)no1)C(=O)[C@@H](CC)CCCC ZINC000034792594 569660554 /nfs/dbraw/zinc/66/05/54/569660554.db2.gz WLKIYKAMJCRMIU-UGKGYDQZSA-N 0 0 487.044 5.675 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C/c2cc(C(C)C)c(OCC)cc2C)C1=O ZINC000034847364 569667016 /nfs/dbraw/zinc/66/70/16/569667016.db2.gz UTJHMGCZVKZZOC-PXLXIMEGSA-N 0 0 479.598 5.379 50 30 JKEARN C[C@H](CC12CC3CC(CC(C3)C1)C2)[NH+]=C(NCCc1ccccc1)Nc1ccc(C(=O)[O-])cc1 ZINC000065304881 569671464 /nfs/dbraw/zinc/67/14/64/569671464.db2.gz ZCSHHSSWHSZOSV-FWMRXGEISA-N 0 0 459.634 5.980 50 30 JKEARN Cc1ccn2c(c1)nc(-c1cccc(F)c1)c2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000034913275 569671738 /nfs/dbraw/zinc/67/17/38/569671738.db2.gz SUQULPFCIPMCNS-UHFFFAOYSA-N 0 0 481.371 6.739 50 30 JKEARN CCOC(=O)c1sc2nc(-c3ccc(C#N)cc3)c(NCc3ccc(Cl)cc3)n2c1C ZINC000065315814 569672983 /nfs/dbraw/zinc/67/29/83/569672983.db2.gz LQOOHLPSWBRUTR-UHFFFAOYSA-N 0 0 450.951 5.685 50 30 JKEARN Cn1c(=O)c(C(=O)/C=C/c2cccc3ncccc23)c(-c2ccccc2)c2cc(Cl)ccc21 ZINC000065532266 569675812 /nfs/dbraw/zinc/67/58/12/569675812.db2.gz MFSNTNMDZFVJBY-NTCAYCPXSA-N 0 0 450.925 6.303 50 30 JKEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000066088896 569676818 /nfs/dbraw/zinc/67/68/18/569676818.db2.gz GKZFIHIFBWBIGJ-FQEVSTJZSA-N 0 0 464.345 5.007 50 30 JKEARN COc1ccc([C@@H]2NC(=O)NC=C2c2oc3cc(C#N)c(C#N)cc3c2C(=O)c2ccc(C)cc2)cc1 ZINC000066089473 569676957 /nfs/dbraw/zinc/67/69/57/569676957.db2.gz FUXGTSVWMSODDA-SANMLTNESA-N 0 0 488.503 5.119 50 30 JKEARN COc1ccc([C@H]2NC(=O)NC=C2c2oc3cc(C#N)c(C#N)cc3c2C(=O)c2ccc(C)cc2)cc1 ZINC000066089470 569676977 /nfs/dbraw/zinc/67/69/77/569676977.db2.gz FUXGTSVWMSODDA-AREMUKBSSA-N 0 0 488.503 5.119 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)cc(C)c2)cc1 ZINC000066437682 569677177 /nfs/dbraw/zinc/67/71/77/569677177.db2.gz KSSGESSIMWBWIF-UHFFFAOYSA-N 0 0 454.574 5.624 50 30 JKEARN Cc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(Cl)c3)N(C)C2=S)cc1C ZINC000035241771 569678708 /nfs/dbraw/zinc/67/87/08/569678708.db2.gz LQESBVRQXRKKHY-ZVHZXABRSA-N 0 0 488.012 6.012 50 30 JKEARN CCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N/c1ccc2ccccc2c1 ZINC000035400370 569690712 /nfs/dbraw/zinc/69/07/12/569690712.db2.gz JIBFJVAPJAXLLB-ZNMFOHEASA-N 0 0 492.069 7.434 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)S/C1=N/c1c(C)cccc1C ZINC000068766714 569692138 /nfs/dbraw/zinc/69/21/38/569692138.db2.gz WJURAYLRODRELH-VKWSUVGGSA-N 0 0 462.402 5.757 50 30 JKEARN COc1cc(/C=C/C(=O)c2c(C)nc3ccccc3c2-c2ccc(C)cc2)cc(OC)c1OC ZINC000069383100 569692922 /nfs/dbraw/zinc/69/29/22/569692922.db2.gz UZPISTVQBWNLQM-NTCAYCPXSA-N 0 0 453.538 6.441 50 30 JKEARN CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)c3ccccc3Sc3ccccc3C#N)n2)cc1 ZINC000069981818 569694453 /nfs/dbraw/zinc/69/44/53/569694453.db2.gz SDQQAZKCCLKQKZ-KRWDZBQOSA-N 0 0 498.633 6.282 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000070680831 569695706 /nfs/dbraw/zinc/69/57/06/569695706.db2.gz PMFGUSIDXULIJE-WIOPSUGQSA-N 0 0 450.579 5.604 50 30 biogenic JKEARN CCCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC ZINC000070687225 569695718 /nfs/dbraw/zinc/69/57/18/569695718.db2.gz SIQOQALPULNKGS-BTRKYXLTSA-N 0 0 476.661 6.462 50 30 biogenic JKEARN CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071770965 569697803 /nfs/dbraw/zinc/69/78/03/569697803.db2.gz MOQRKBVEMYSZBB-KGOFMCKDSA-N 0 0 470.675 6.237 50 30 JKEARN CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000071770962 569697813 /nfs/dbraw/zinc/69/78/13/569697813.db2.gz MOQRKBVEMYSZBB-QVSIKBJVSA-N 0 0 470.675 6.237 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C(C)C)C(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000071785045 569698238 /nfs/dbraw/zinc/69/82/38/569698238.db2.gz GCNCNCPWKSDMMJ-XSKJEOJPSA-N 0 0 450.623 5.921 50 30 JKEARN COC(=O)C#Cc1ccc(/C=C/c2ccc3ccc(/C=C\c4ccc(C#CC(=O)OC)cc4)cc3c2)cc1 ZINC000071787031 569698256 /nfs/dbraw/zinc/69/82/56/569698256.db2.gz CORILWMIICKRRA-HEEUSZRZSA-N 0 0 496.562 6.230 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)cn2)[C@@H]3c2ccccn2)cc1 ZINC000071787270 569698277 /nfs/dbraw/zinc/69/82/77/569698277.db2.gz OQIXNGMPGJYSDF-RBTNQOKQSA-N 0 0 466.585 5.267 50 30 JKEARN C#CCn1cnc(-c2ccccc2)c1NC(=O)c1sc(COc2ccc(Cl)cc2)nc1C ZINC000072278505 569701611 /nfs/dbraw/zinc/70/16/11/569701611.db2.gz GMOQRBIFHKXGLV-UHFFFAOYSA-N 0 0 462.962 5.433 50 30 JKEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(=O)Nc4ccccc4)c1)N(C)CC3)OCO2 ZINC000079190571 569707113 /nfs/dbraw/zinc/70/71/13/569707113.db2.gz DJAHNFFKPRSUFR-UHFFFAOYSA-N 0 0 485.540 5.088 50 30 biogenic JKEARN C=C(C)COc1ccc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C(C)C)cc1OC ZINC000079490002 569707661 /nfs/dbraw/zinc/70/76/61/569707661.db2.gz ZVNFBAPVIQTXHO-UHFFFAOYSA-N 0 0 473.529 6.262 50 30 JKEARN CCCN1C(=O)N[C@H](c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2)C(C(=O)OCC(C)C)=C1C ZINC000035711671 569708037 /nfs/dbraw/zinc/70/80/37/569708037.db2.gz QYLSBFIAHNAZRN-XMMPIXPASA-N 0 0 489.576 5.152 50 30 JKEARN COc1ccc(OC)c(/C=C2\CC(C(C)(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1 ZINC000083312613 569708493 /nfs/dbraw/zinc/70/84/93/569708493.db2.gz GYQBVWMBQVVKTJ-ZIOPAAQOSA-N 0 0 450.575 6.213 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1CC ZINC000083313534 569708585 /nfs/dbraw/zinc/70/85/85/569708585.db2.gz GAZDVAGOVITWLM-NMSBTPMHSA-N 0 0 455.627 6.686 50 30 JKEARN N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CC[C@@H](c1ccccc1)C2 ZINC000085413344 569710673 /nfs/dbraw/zinc/71/06/73/569710673.db2.gz NMWITSSVZVFDLE-HXUWFJFHSA-N 0 0 482.634 6.080 50 30 JKEARN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC(C)C)C(=O)Nc1ccc(C#N)cc1 ZINC000035775495 569710969 /nfs/dbraw/zinc/71/09/69/569710969.db2.gz AJHUWZMSCJIAIP-UHFFFAOYSA-N 0 0 474.630 5.647 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC ZINC000085482383 569711028 /nfs/dbraw/zinc/71/10/28/569711028.db2.gz JRTVEUGOGWTHTR-UHFFFAOYSA-N 0 0 452.808 10.712 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(OCc4ccccc4)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000085598652 569711059 /nfs/dbraw/zinc/71/10/59/569711059.db2.gz XXJLMYVTALLZFG-UHFFFAOYSA-N 0 0 497.572 5.924 50 30 JKEARN COCCCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000035805001 569711389 /nfs/dbraw/zinc/71/13/89/569711389.db2.gz ZJNVZHRRYIWXBQ-UHFFFAOYSA-N 0 0 490.629 5.028 50 30 JKEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCCCC3)ccc1OCc1cccc(C(F)(F)F)c1 ZINC000035812651 569712304 /nfs/dbraw/zinc/71/23/04/569712304.db2.gz AAFKHXHXFJZDOX-UHFFFAOYSA-N 0 0 481.518 6.468 50 30 JKEARN N#Cc1ccc(NC(=O)N(CCc2csc3nc(-c4ccc(F)cc4)cn23)Cc2ccccc2)cc1 ZINC000035829803 569713077 /nfs/dbraw/zinc/71/30/77/569713077.db2.gz PZJFJUZVOWIPEA-UHFFFAOYSA-N 0 0 495.583 6.350 50 30 JKEARN CC[C@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)n1)CC[C@H](C)C3 ZINC000035867273 569717672 /nfs/dbraw/zinc/71/76/72/569717672.db2.gz PNDIKNQISBFIHF-ROUUACIJSA-N 0 0 488.661 5.555 50 30 JKEARN C#CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC4(N=N4)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095100104 569721632 /nfs/dbraw/zinc/72/16/32/569721632.db2.gz ZJMZIZZWLLQHJO-QODLNEMZSA-N 0 0 482.709 6.541 50 30 JKEARN O=C1C[C@@H](SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1 ZINC000095395296 569723094 /nfs/dbraw/zinc/72/30/94/569723094.db2.gz FPJMYSCHJWPSEO-HXUWFJFHSA-N 0 0 480.387 5.614 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4cccc(C#N)c4)cccn3c2=O)nn1-c1ccc(C)cc1C ZINC000035911401 569726643 /nfs/dbraw/zinc/72/66/43/569726643.db2.gz UKSUAKSJCRERCQ-UHFFFAOYSA-N 0 0 475.552 5.232 50 30 JKEARN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095676961 569728512 /nfs/dbraw/zinc/72/85/12/569728512.db2.gz GATWMPGNBWPCIY-UHFFFAOYSA-N 0 0 454.210 6.993 50 30 JKEARN O=C(Nc1ccc(C(F)(F)F)cc1)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1C(F)(F)F ZINC000095686754 569728606 /nfs/dbraw/zinc/72/86/06/569728606.db2.gz RXOYNPLVCRKXPU-UHFFFAOYSA-N 0 0 495.301 5.541 50 30 JKEARN Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095704556 569728608 /nfs/dbraw/zinc/72/86/08/569728608.db2.gz GYAQYYJGTQRVLR-UHFFFAOYSA-N 0 0 455.280 6.058 50 30 JKEARN CC(C)C[C@H]1n2nc(-c3ccccc3)c(=O)nc2-c2ccccc2N1C(=O)Nc1ccc(C#N)cc1 ZINC000095946445 569731083 /nfs/dbraw/zinc/73/10/83/569731083.db2.gz VWNQNKFHTYLPGH-XMMPIXPASA-N 0 0 476.540 5.441 50 30 JKEARN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCCCCCCCCCCCCCC ZINC000096021504 569731882 /nfs/dbraw/zinc/73/18/82/569731882.db2.gz QZMHGEKMLQYAIZ-UHFFFAOYSA-N 0 0 486.748 9.289 50 30 JKEARN CCCCCCCCCCCNc1c(Cc2ccc(C)cc2)c(C)c(C#N)c2nc3ccccc3n21 ZINC000096021526 569731912 /nfs/dbraw/zinc/73/19/12/569731912.db2.gz CWUYQJZTSSAGOZ-UHFFFAOYSA-N 0 0 480.700 8.510 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2)cc1/C=N\c1ccc2c(c1)oc1ccccc12 ZINC000096026162 569731961 /nfs/dbraw/zinc/73/19/61/569731961.db2.gz BMUJYQGZMQGEBH-NTFVMDSBSA-N 0 0 456.339 7.396 50 30 JKEARN COc1ccc(/C=C2/N=C(SCCOc3ccc(C#N)cc3)N(c3cccc(OC)c3)C2=O)cc1 ZINC000096113604 569732923 /nfs/dbraw/zinc/73/29/23/569732923.db2.gz SQEUBCGCKCLJKV-PCLIKHOPSA-N 0 0 485.565 5.131 50 30 JKEARN C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1OC ZINC000096114658 569733657 /nfs/dbraw/zinc/73/36/57/569733657.db2.gz DPWUDMTXQXNJJE-SQHAQQRYSA-N 0 0 483.520 5.288 50 30 biogenic JKEARN C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1OC ZINC000096114661 569733698 /nfs/dbraw/zinc/73/36/98/569733698.db2.gz DPWUDMTXQXNJJE-RPLLCQBOSA-N 0 0 483.520 5.288 50 30 biogenic JKEARN CCCCCCCC(=O)N[C@@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl ZINC000097950742 569747183 /nfs/dbraw/zinc/74/71/83/569747183.db2.gz UTLBZSSSMCSEAV-OAHLLOKOSA-N 0 0 491.628 5.876 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097950816 569747195 /nfs/dbraw/zinc/74/71/95/569747195.db2.gz VYORWQFMCZOZIX-QHCPKHFHSA-N 0 0 493.947 8.011 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl ZINC000097950709 569747199 /nfs/dbraw/zinc/74/71/99/569747199.db2.gz LKQKBQRKPVCWEA-QGZVFWFLSA-N 0 0 452.879 5.763 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1cccc(C)c1)C(Cl)(Cl)Cl ZINC000097950735 569747201 /nfs/dbraw/zinc/74/72/01/569747201.db2.gz FAWAAIYXJVWPRJ-QHCPKHFHSA-N 0 0 477.948 8.311 50 30 JKEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1Cl ZINC000096191621 569737127 /nfs/dbraw/zinc/73/71/27/569737127.db2.gz OAKOSCXADOGEDF-GNVQSUKOSA-N 0 0 462.956 5.035 50 30 JKEARN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(occ(-c5ccc(O)cc5)c4=O)c32)cc1 ZINC000096221475 569738794 /nfs/dbraw/zinc/73/87/94/569738794.db2.gz COTCIQINRUDRTE-QFIPXVFZSA-N 0 0 454.478 5.562 50 30 biogenic JKEARN C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(occ(-c5ccc(O)cc5)c4=O)c32)cc1OC ZINC000096221840 569739277 /nfs/dbraw/zinc/73/92/77/569739277.db2.gz LYUIAMVMYYRAIT-OAQYLSRUSA-N 0 0 484.504 5.570 50 30 biogenic JKEARN COc1ccc(N2C(=O)C[C@@H](SC(=NCc3ccc(Cl)cc3)Nc3ccc(F)cc3)C2=O)cc1 ZINC000096544393 569740825 /nfs/dbraw/zinc/74/08/25/569740825.db2.gz NIYQWXCGPCYAIY-JOCHJYFZSA-N 0 0 497.979 5.330 50 30 JKEARN COc1cc(/C=C2\CCC/C(=C\c3ccc(OC(C)C)c(OC)c3)C2=O)ccc1OC(C)C ZINC000096545031 569740877 /nfs/dbraw/zinc/74/08/77/569740877.db2.gz MHTJJWCVAZJQCA-HOFJZWJUSA-N 0 0 450.575 6.498 50 30 JKEARN N#Cc1ccc(CSc2nnc(COc3cccc4cccnc43)n2-c2ccccc2)c(Cl)c1 ZINC000096581346 569741816 /nfs/dbraw/zinc/74/18/16/569741816.db2.gz LYJKYUPFUJLWCR-UHFFFAOYSA-N 0 0 483.984 6.212 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(c1nc(-c3ccccc3)cs1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000096592349 569742038 /nfs/dbraw/zinc/74/20/38/569742038.db2.gz IEXDKOOMCRJXPB-NRFANRHFSA-N 0 0 473.554 5.803 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc21 ZINC000096593793 569742138 /nfs/dbraw/zinc/74/21/38/569742138.db2.gz WRELQMWYQVJEII-NLDZOOGBSA-N 0 0 485.974 6.777 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1 ZINC000096602064 569742488 /nfs/dbraw/zinc/74/24/88/569742488.db2.gz VNXASTXOYVNACJ-UHFFFAOYSA-N 0 0 485.487 5.581 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3cccs3)N4)sc2C1 ZINC000096602253 569742498 /nfs/dbraw/zinc/74/24/98/569742498.db2.gz MSIZTRMQVLIBOT-OMPKRAJASA-N 0 0 491.564 5.915 50 30 JKEARN O=C1CC(c2ccco2)CC(=O)C1=C1SC2=C(S1)S[C@@H]1c3ccccc3C[C@H]1S2 ZINC000096602604 569742656 /nfs/dbraw/zinc/74/26/56/569742656.db2.gz DBCUZXCXGIFCNO-RHABNTCASA-N 0 0 456.635 6.259 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c(Br)c(Br)c1O ZINC000096609930 569742711 /nfs/dbraw/zinc/74/27/11/569742711.db2.gz COFGFRCMRQKHTJ-LCYFTJDESA-N 0 0 498.196 5.208 50 30 JKEARN C=CCS[C@]1(Br)NC(C)(C)C[C@@]2(C[C@@H](c3ccccc3)Oc3cc(O)ccc32)N1 ZINC000096834721 569743284 /nfs/dbraw/zinc/74/32/84/569743284.db2.gz LBLNKOBDGQOXLL-MDNUFGMLSA-N 0 0 475.452 5.398 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(Br)c1O ZINC000096835978 569743289 /nfs/dbraw/zinc/74/32/89/569743289.db2.gz UWEMHZFTJKRPJL-OVCLIPMQSA-N 0 0 453.745 5.017 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(Sc3ccccc3)o2)S/C1=N/c1ccc(OCC)cc1 ZINC000097464940 569745110 /nfs/dbraw/zinc/74/51/10/569745110.db2.gz BBMMVLMFHLMEDU-PWQIAPGQSA-N 0 0 464.612 6.844 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccc(OCC)cc1 ZINC000097464933 569745118 /nfs/dbraw/zinc/74/51/18/569745118.db2.gz VNJJIXFXDASIOV-IAUUDGPGSA-N 0 0 460.983 5.770 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Br)ccc2OC)S/C1=N/c1ccc(OC)cc1 ZINC000097466925 569745183 /nfs/dbraw/zinc/74/51/83/569745183.db2.gz DSHMGSOCILERFV-XMFNYGHISA-N 0 0 461.381 5.480 50 30 JKEARN O=C(/C=C\c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000097469635 569745263 /nfs/dbraw/zinc/74/52/63/569745263.db2.gz HTYLLRXUMGOQFV-YHYUUNNOSA-N 0 0 480.822 8.369 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C(C)(C)CC)C2 ZINC000097944988 569746689 /nfs/dbraw/zinc/74/66/89/569746689.db2.gz ZPPRJIYDCFBKRH-HXUWFJFHSA-N 0 0 463.728 7.935 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000097946679 569746794 /nfs/dbraw/zinc/74/67/94/569746794.db2.gz XGQWBIZUEUGWQR-HKWRFOASSA-N 0 0 496.658 5.380 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S ZINC000097946613 569746798 /nfs/dbraw/zinc/74/67/98/569746798.db2.gz CTWJJIUAMIXNSY-JZJYNLBNSA-N 0 0 484.691 5.611 50 30 JKEARN CCCCCCCCCCCCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)SC1=S ZINC000097946577 569746809 /nfs/dbraw/zinc/74/68/09/569746809.db2.gz FIRIYJYQELXECR-QUOHCSHWSA-N 0 0 457.705 7.516 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(NCCCCC)nc3c(C)cccn3c2=O)SC1=S ZINC000097946759 569746814 /nfs/dbraw/zinc/74/68/14/569746814.db2.gz OALVJWSOLWRVMU-JZJYNLBNSA-N 0 0 486.707 5.777 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)COc1ccc(Cl)cc1C ZINC000097949757 569746882 /nfs/dbraw/zinc/74/68/82/569746882.db2.gz WBMBXPURRZYABQ-UHFFFAOYSA-N 0 0 452.123 8.405 50 30 JKEARN CCCCCCCCCCCCN1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)C1=O ZINC000097949421 569746916 /nfs/dbraw/zinc/74/69/16/569746916.db2.gz XLXBWYJGUGASSY-UHFFFAOYSA-N 0 0 485.668 7.700 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000097946864 569746929 /nfs/dbraw/zinc/74/69/29/569746929.db2.gz KTJYDRSNDZEYAG-SILNSSARSA-N 0 0 484.691 5.165 50 30 JKEARN CCCCCCCCN1C(=O)N(c2cccc(C)c2)[C@@H](N(O)C(=O)Nc2cccc(C)c2)C1(C)C ZINC000097949697 569746931 /nfs/dbraw/zinc/74/69/31/569746931.db2.gz XPYXKNXAGIVXBF-VWLOTQADSA-N 0 0 480.653 6.934 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000097950689 569747009 /nfs/dbraw/zinc/74/70/09/569747009.db2.gz UXGSUVCYENSNFS-MRXNPFEDSA-N 0 0 499.848 5.063 50 30 JKEARN CCCCCCCCN1C(=O)N(C2CCCCC2)[C@H](N(O)C(=O)NC2CCCCC2)C1(C)C ZINC000097949788 569747014 /nfs/dbraw/zinc/74/70/14/569747014.db2.gz GMJLMVJYTZDXCC-HSZRJFAPSA-N 0 0 464.695 6.255 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000097950459 569747023 /nfs/dbraw/zinc/74/70/23/569747023.db2.gz DSYJVVFIHVOASW-SMCANUKXSA-N 0 0 484.640 7.677 50 30 JKEARN O=C(Nc1cc(Cl)ccc1[N+](=O)[O-])[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000097950314 569747027 /nfs/dbraw/zinc/74/70/27/569747027.db2.gz IYEDFHVPAYYOAA-QMMMGPOBSA-N 0 0 484.605 5.871 50 30 JKEARN CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccc(OC)c(OC)c1 ZINC000097950368 569747039 /nfs/dbraw/zinc/74/70/39/569747039.db2.gz GQIYISXJLNVBAE-UHFFFAOYSA-N 0 0 498.671 7.242 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(CCC)C3 ZINC000097950415 569747052 /nfs/dbraw/zinc/74/70/52/569747052.db2.gz VHCAHZGEZBWMIJ-UHFFFAOYSA-N 0 0 469.720 6.586 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl ZINC000097950691 569747059 /nfs/dbraw/zinc/74/70/59/569747059.db2.gz RBRJWWOCZLQMJC-QGZVFWFLSA-N 0 0 484.877 5.163 50 30 JKEARN CCCCCCCCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000097950518 569747061 /nfs/dbraw/zinc/74/70/61/569747061.db2.gz BBIGZPODGXAYFG-UHFFFAOYSA-N 0 0 459.700 6.196 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Nc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000097950806 569747154 /nfs/dbraw/zinc/74/71/54/569747154.db2.gz ZMPKWTKADMRLIO-VWLOTQADSA-N 0 0 499.954 8.765 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl ZINC000097950685 569747092 /nfs/dbraw/zinc/74/70/92/569747092.db2.gz OSLVCRTWIGCRRM-QGZVFWFLSA-N 0 0 452.879 5.763 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl ZINC000097950680 569747094 /nfs/dbraw/zinc/74/70/94/569747094.db2.gz WHRJGAVBVQGOHN-KRWDZBQOSA-N 0 0 468.878 5.545 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097950802 569747157 /nfs/dbraw/zinc/74/71/57/569747157.db2.gz JILVYCVLPAYCFZ-QFIPXVFZSA-N 0 0 479.920 7.621 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCc1ccccc1-3 ZINC000097951046 569747263 /nfs/dbraw/zinc/74/72/63/569747263.db2.gz XXJAHIYNDQEHJX-UHFFFAOYSA-N 0 0 474.695 7.584 50 30 JKEARN CCCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000097951235 569747285 /nfs/dbraw/zinc/74/72/85/569747285.db2.gz XSQIAHDAFQIGQI-MFMCTBQISA-N 0 0 489.059 8.240 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1 ZINC000097951331 569747290 /nfs/dbraw/zinc/74/72/90/569747290.db2.gz PYDCWEUEPRYBTD-HHHXNRCGSA-N 0 0 487.681 7.167 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097951541 569747366 /nfs/dbraw/zinc/74/73/66/569747366.db2.gz WBFIZHNSGWYRBI-AREMUKBSSA-N 0 0 486.653 7.361 50 30 JKEARN N#C[C@@H]1[C@H](c2cccc(Oc3ccccc3)c2)[C@@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N12 ZINC000036006125 569747389 /nfs/dbraw/zinc/74/73/89/569747389.db2.gz YKCQOKWUXZMAJZ-VMUUGTOHSA-N 0 0 493.566 6.763 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc21 ZINC000097952924 569747425 /nfs/dbraw/zinc/74/74/25/569747425.db2.gz LDMXEVDOLYLPSI-UHFFFAOYSA-N 0 0 474.561 5.460 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000097951531 569747464 /nfs/dbraw/zinc/74/74/64/569747464.db2.gz QRTPJIOEDPEWOC-SANMLTNESA-N 0 0 476.101 8.106 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc([C@@H](C)CC)cc2)c2nc3ccccc3nc12 ZINC000097952677 569747471 /nfs/dbraw/zinc/74/74/71/569747471.db2.gz AFYADUMJNOVIKH-IBGZPJMESA-N 0 0 458.606 6.797 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000097953956 569747525 /nfs/dbraw/zinc/74/75/25/569747525.db2.gz JHICKPJOERQBCV-UHFFFAOYSA-N 0 0 489.620 5.127 50 30 JKEARN CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000097953955 569747533 /nfs/dbraw/zinc/74/75/33/569747533.db2.gz DSWNDZXSPSPSIX-HSZRJFAPSA-N 0 0 471.605 5.077 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000097953927 569747564 /nfs/dbraw/zinc/74/75/64/569747564.db2.gz QEWXHRZXDVDXRK-UHFFFAOYSA-N 0 0 459.594 5.118 50 30 JKEARN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000097953091 569747574 /nfs/dbraw/zinc/74/75/74/569747574.db2.gz QRVQDRISRBWKHS-QHCPKHFHSA-N 0 0 489.595 5.216 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2cccc(C)c2)C1 ZINC000097954394 569747633 /nfs/dbraw/zinc/74/76/33/569747633.db2.gz MAAOYGBPLYJOST-VWLOTQADSA-N 0 0 459.678 7.786 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000097954483 569747700 /nfs/dbraw/zinc/74/77/00/569747700.db2.gz VNPDQNYVXPCIOU-DEOSSOPVSA-N 0 0 475.677 7.486 50 30 JKEARN CCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000097954516 569747722 /nfs/dbraw/zinc/74/77/22/569747722.db2.gz RRHMUDLHZMCPHS-QHCPKHFHSA-N 0 0 461.650 7.096 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3N[C@@H](c3ccccc3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000036007856 569747767 /nfs/dbraw/zinc/74/77/67/569747767.db2.gz YEEVSZGFDDBJKC-CFSSXQINSA-N 0 0 485.535 5.854 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl ZINC000097958930 569747783 /nfs/dbraw/zinc/74/77/83/569747783.db2.gz CWMLYUXOJSLHLC-SAPNQHFASA-N 0 0 455.068 5.579 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)C2=N)S1 ZINC000097958697 569747818 /nfs/dbraw/zinc/74/78/18/569747818.db2.gz YWCWQAJXCMKCEG-AJEBYCSESA-N 0 0 454.983 6.580 50 30 JKEARN CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1 ZINC000097959787 569747820 /nfs/dbraw/zinc/74/78/20/569747820.db2.gz UWRKUDWTQPVCGX-JNPOWPEBSA-N 0 0 451.636 5.762 50 30 JKEARN CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1 ZINC000097959792 569747913 /nfs/dbraw/zinc/74/79/13/569747913.db2.gz SDIQOFCPXGDYOX-HWGQWRLFSA-N 0 0 479.690 6.543 50 30 JKEARN CCCCCCCCCC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC ZINC000097959879 569747956 /nfs/dbraw/zinc/74/79/56/569747956.db2.gz TWSIWLXXGFVNQX-UHFFFAOYSA-N 0 0 466.441 7.043 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3cn(Cc4ccccc4C)c4ccccc34)C2=N)S1 ZINC000097964984 569748033 /nfs/dbraw/zinc/74/80/33/569748033.db2.gz OUQMCKVRDQWVTJ-ZEAYLUBASA-N 0 0 497.668 6.978 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3ccccc3C(F)(F)F)NC2=O)cc1 ZINC000097966582 569748061 /nfs/dbraw/zinc/74/80/61/569748061.db2.gz WWULSIKNVHZNQN-XLNRJJMWSA-N 0 0 476.564 7.336 50 30 JKEARN CCCCCCCCCCCCn1c(SC/C=C(\C)Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000097965047 569748090 /nfs/dbraw/zinc/74/80/90/569748090.db2.gz QGKLMXRZIPVKNT-SAPNQHFASA-N 0 0 455.068 5.579 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1 ZINC000097968967 569748230 /nfs/dbraw/zinc/74/82/30/569748230.db2.gz MCOGNQZAVFMAIX-PTGBLXJZSA-N 0 0 482.671 6.281 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000097969093 569748244 /nfs/dbraw/zinc/74/82/44/569748244.db2.gz OQQRKUMOXXEBIW-AREMUKBSSA-N 0 0 487.600 5.462 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097977065 569748343 /nfs/dbraw/zinc/74/83/43/569748343.db2.gz PZQZQEFMZDDXGB-KRWDZBQOSA-N 0 0 497.876 5.834 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097977051 569748355 /nfs/dbraw/zinc/74/83/55/569748355.db2.gz AYBFPIRHQXTZIQ-SFHVURJKSA-N 0 0 482.905 5.935 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl ZINC000097977038 569748356 /nfs/dbraw/zinc/74/83/56/569748356.db2.gz PCKZUNRDEKISMB-GOSISDBHSA-N 0 0 466.906 6.235 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097977064 569748360 /nfs/dbraw/zinc/74/83/60/569748360.db2.gz PZQZQEFMZDDXGB-QGZVFWFLSA-N 0 0 497.876 5.834 50 30 JKEARN CCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(Br)cc2)cc1 ZINC000097997932 569749152 /nfs/dbraw/zinc/74/91/52/569749152.db2.gz ZVJOQFHVLJSWSM-UHFFFAOYSA-N 0 0 461.396 6.618 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097994407 569748828 /nfs/dbraw/zinc/74/88/28/569748828.db2.gz TUMODSDJKLJKEI-KRWDZBQOSA-N 0 0 468.878 5.545 50 30 JKEARN CCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000097994446 569748904 /nfs/dbraw/zinc/74/89/04/569748904.db2.gz KPGPULODZKTUJM-FZDFQQAASA-N 0 0 493.603 6.210 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000097995854 569748914 /nfs/dbraw/zinc/74/89/14/569748914.db2.gz YWKBGEIRTSOSOQ-UHFFFAOYSA-N 0 0 465.417 7.553 50 30 JKEARN CCCCCCCC1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(C(=O)OCC)cc2)[C@@H](C)CC)CC1 ZINC000097995690 569748923 /nfs/dbraw/zinc/74/89/23/569748923.db2.gz SLPHCQKKKWGCOG-UIFSEVMZSA-N 0 0 486.697 6.500 50 30 JKEARN CCCCCCCC1CCC(C(=O)N[C@H]([C@@H](C)CC)[C@H](O)Nc2ccccc2OCC)CC1 ZINC000097995694 569748947 /nfs/dbraw/zinc/74/89/47/569748947.db2.gz BKYHLMQKACXTRW-YDOFPTBJSA-N 0 0 460.703 6.513 50 30 JKEARN CCCCCCCc1ccc(C(=O)COC(=O)[C@H](NC(=O)C2CCC(C)CC2)C(C)C)cc1 ZINC000097995373 569748968 /nfs/dbraw/zinc/74/89/68/569748968.db2.gz BWVIHDDGYLIPLL-XAZLJPHMSA-N 0 0 457.655 5.893 50 30 JKEARN CCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cn3)cc2)cc1 ZINC000097997888 569749027 /nfs/dbraw/zinc/74/90/27/569749027.db2.gz YFXZFRRPERCDAQ-UHFFFAOYSA-N 0 0 459.630 8.050 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc(OC)cc3OC)C(=O)O2)cc1 ZINC000097997717 569749031 /nfs/dbraw/zinc/74/90/31/569749031.db2.gz KNTOLIQEPMDNLG-PLRJNAJWSA-N 0 0 465.590 6.568 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(/N=C3\c4cc(Br)ccc4NC3=O)cc2)cc1 ZINC000097997095 569749047 /nfs/dbraw/zinc/74/90/47/569749047.db2.gz IPRIFJUXVWEOBK-UHFFFAOYSA-N 0 0 489.457 8.092 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc(Cl)cc3Cl)C(=O)O2)cc1 ZINC000097997157 569749060 /nfs/dbraw/zinc/74/90/60/569749060.db2.gz UOPCWQHDKRXMHQ-ULJHMMPZSA-N 0 0 474.428 7.857 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc(OC(C)=O)cc3)C(=O)O2)cc1 ZINC000097997818 569749068 /nfs/dbraw/zinc/74/90/68/569749068.db2.gz GNXNOYJNCXLBHD-QOMWVZHYSA-N 0 0 463.574 6.476 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4cccc([N+](=O)[O-])c4)C(=O)O3)cc2)cc1 ZINC000097998450 569749116 /nfs/dbraw/zinc/74/91/16/569749116.db2.gz IPKIJVCGLNWPJL-HFTWOUSFSA-N 0 0 482.580 7.509 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(OCC)cc4)C(=O)O3)cc2)cc1 ZINC000097997902 569749128 /nfs/dbraw/zinc/74/91/28/569749128.db2.gz ULNWGGJHEVXENV-WMMMYUQOSA-N 0 0 481.636 8.000 50 30 JKEARN CCCCCCCCNC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CCCCC)cc2)cc1 ZINC000098001163 569749192 /nfs/dbraw/zinc/74/91/92/569749192.db2.gz WAOGPEUSEHDNDN-UHFFFAOYSA-N 0 0 465.638 6.548 50 30 biogenic JKEARN CCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 ZINC000098001160 569749267 /nfs/dbraw/zinc/74/92/67/569749267.db2.gz JBPOLNOOQQEEAD-UHFFFAOYSA-N 0 0 457.574 6.490 50 30 biogenic JKEARN CCCCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCCCCCC)cc2)cc1 ZINC000098001170 569749280 /nfs/dbraw/zinc/74/92/80/569749280.db2.gz MACOYWQHJGCSKA-UHFFFAOYSA-N 0 0 482.665 8.315 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)N(CC)CC)cc2)cc1 ZINC000098001407 569749282 /nfs/dbraw/zinc/74/92/82/569749282.db2.gz VLTRYUYTVTXTTI-UHFFFAOYSA-N 0 0 465.638 6.500 50 30 biogenic JKEARN CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cccc2ccccc21 ZINC000098001616 569749311 /nfs/dbraw/zinc/74/93/11/569749311.db2.gz SBYHKYSETRNJKX-UHFFFAOYSA-N 0 0 465.766 10.600 50 30 biogenic JKEARN CCCCCCCCCCOc1ccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)cc1 ZINC000098001474 569749314 /nfs/dbraw/zinc/74/93/14/569749314.db2.gz PQZGUYBOOAAAHV-UHFFFAOYSA-N 0 0 486.700 8.550 50 30 JKEARN CCCCCCCCSc1c(C(=O)Nc2ccc(F)cc2)ccc2c1C(=O)c1ccccc1C2=O ZINC000098006304 569749452 /nfs/dbraw/zinc/74/94/52/569749452.db2.gz IPIYTOCDHYWPKE-UHFFFAOYSA-N 0 0 489.612 7.306 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(C)cc2)c1 ZINC000098021282 569749572 /nfs/dbraw/zinc/74/95/72/569749572.db2.gz GPGMYUYLHVHMKE-MUUNZHRXSA-N 0 0 466.691 7.633 50 30 JKEARN CCCCCCCCCC(=O)N(CCCC)CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1 ZINC000098017736 569749588 /nfs/dbraw/zinc/74/95/88/569749588.db2.gz CALMRQQPVNRUDN-LJAQVGFWSA-N 0 0 482.734 6.992 50 30 JKEARN CCCCCCCCC(=O)N(CCC)CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1 ZINC000098016725 569749625 /nfs/dbraw/zinc/74/96/25/569749625.db2.gz DTXFNMDFOTUSOU-UHFFFAOYSA-N 0 0 492.639 6.606 50 30 JKEARN CCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)[C@@H](C)c1ccccc1 ZINC000098016844 569749632 /nfs/dbraw/zinc/74/96/32/569749632.db2.gz QVPXZAYJSCNUSF-QFIPXVFZSA-N 0 0 492.689 6.874 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccccc1[C@H]1SCC(=O)N1c1cc(C)ccc1OC ZINC000098021453 569749675 /nfs/dbraw/zinc/74/96/75/569749675.db2.gz NMDVAIZLMHMDIL-GDLZYMKVSA-N 0 0 496.717 7.642 50 30 JKEARN CCCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C)c3)nc(C)c2Cc2ccccc2)CC1 ZINC000098022867 569749686 /nfs/dbraw/zinc/74/96/86/569749686.db2.gz ZVBXAGOHZSQVEI-UHFFFAOYSA-N 0 0 498.715 6.750 50 30 JKEARN CCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(C(C)C)cc2)c1 ZINC000098021456 569749698 /nfs/dbraw/zinc/74/96/98/569749698.db2.gz ITPQGSWJVVYLOH-HHHXNRCGSA-N 0 0 452.664 7.278 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(OCC)cc2)c1 ZINC000098022855 569749710 /nfs/dbraw/zinc/74/97/10/569749710.db2.gz MEDCWRJTFXTHQW-MHZLTWQESA-N 0 0 468.663 6.943 50 30 JKEARN CCCCCCCCC(=O)Nc1ccccc1[C@H]1SCC(=O)N1c1cc(C)ccc1OC ZINC000098022904 569749720 /nfs/dbraw/zinc/74/97/20/569749720.db2.gz BBOMFCXQGCFZHH-AREMUKBSSA-N 0 0 454.636 6.471 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2cccc(C)c2)c1 ZINC000098022927 569749799 /nfs/dbraw/zinc/74/97/99/569749799.db2.gz FKBQIFVEIZKZTJ-NDEPHWFRSA-N 0 0 466.691 7.633 50 30 JKEARN Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)C=Cc3ccco3)c3cc(Br)ccc32)c1 ZINC000098035119 569749843 /nfs/dbraw/zinc/74/98/43/569749843.db2.gz NSLNJRDOWKMWCO-KWQGRVAKSA-N 0 0 480.358 5.066 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)cc1 ZINC000098048298 569749931 /nfs/dbraw/zinc/74/99/31/569749931.db2.gz ALNYMGBRUOSPSR-UHFFFAOYSA-N 0 0 487.600 6.499 50 30 biogenic JKEARN CCCCCCCOC(=O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000098045416 569749935 /nfs/dbraw/zinc/74/99/35/569749935.db2.gz MWCXDQGOTDUJMF-HCXPYDJZSA-N 0 0 487.640 5.953 50 30 JKEARN CCCCCCCOC(=O)CCCCCN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000098045414 569749980 /nfs/dbraw/zinc/74/99/80/569749980.db2.gz MWCXDQGOTDUJMF-FZDFQQAASA-N 0 0 487.640 5.953 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2cccc3ccccc32)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000098048003 569749997 /nfs/dbraw/zinc/74/99/97/569749997.db2.gz JKBPRPKNQUEBEI-AREMUKBSSA-N 0 0 493.669 6.019 50 30 JKEARN CCCCCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccccc3C)o2)cc1 ZINC000098044773 569750010 /nfs/dbraw/zinc/75/00/10/569750010.db2.gz ODDNYYBXOZNVIH-UHFFFAOYSA-N 0 0 462.678 9.182 50 30 JKEARN Cc1cc(Br)cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1O ZINC000100025077 569751373 /nfs/dbraw/zinc/75/13/73/569751373.db2.gz KWWNLZOLDMOWGE-MFKUBSTISA-N 0 0 484.419 5.238 50 30 JKEARN Oc1ccccc1/C=N/c1cc(C(F)(F)F)ccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100032862 569751621 /nfs/dbraw/zinc/75/16/21/569751621.db2.gz BQPOXEQQFKSDQV-OWNKRRAQSA-N 0 0 495.288 6.711 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)NCCOc1cc(C)ccc1C(C)C ZINC000100037878 569751840 /nfs/dbraw/zinc/75/18/40/569751840.db2.gz KPBUPXHLHCGWJY-UHFFFAOYSA-N 0 0 459.759 8.875 50 30 biogenic JKEARN CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F ZINC000100045304 569751963 /nfs/dbraw/zinc/75/19/63/569751963.db2.gz PWGBZBDTQADSAZ-UHFFFAOYSA-N 0 0 472.144 5.245 50 30 JKEARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)S/C(=N\c2ccccc2)N1C1CCCCC1 ZINC000100054940 569752033 /nfs/dbraw/zinc/75/20/33/569752033.db2.gz LAYXALAVYXYFGQ-XHOZKXSISA-N 0 0 485.403 6.115 50 30 JKEARN O=C1/C(=C\c2ccc(Br)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000100056723 569752074 /nfs/dbraw/zinc/75/20/74/569752074.db2.gz VDXGLLQMTJPFRO-XFKFKZEQSA-N 0 0 453.361 5.715 50 30 JKEARN COc1ccc(Br)cc1/C=C1/S/C(=N/c2ccccc2)N(C2CCCC2)C1=O ZINC000100076371 569752550 /nfs/dbraw/zinc/75/25/50/569752550.db2.gz ZIIGVVJKJMSPEU-NFVLHAOASA-N 0 0 457.393 6.004 50 30 JKEARN Fc1cccc(Cl)c1COc1ccc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 ZINC000100078449 569752576 /nfs/dbraw/zinc/75/25/76/569752576.db2.gz KMTWFVWEGNETJD-OWNKRRAQSA-N 0 0 494.769 7.079 50 30 JKEARN N#Cc1c(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)nc(-c2cccs2)cc1C(F)(F)F ZINC000100084484 569752665 /nfs/dbraw/zinc/75/26/65/569752665.db2.gz RJIZDWDXJVDZEL-QGZVFWFLSA-N 0 0 459.474 5.125 50 30 JKEARN Cc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c(C)n1-c1ccc(F)cc1 ZINC000100116472 569753291 /nfs/dbraw/zinc/75/32/91/569753291.db2.gz FRKCRWDCYHKFPI-KCSSXMTESA-N 0 0 485.628 6.854 50 30 JKEARN COC(=O)c1cc(/N=C2\c3cccc4c3N(C2=O)C(C)(C)C[C@]4(C)c2ccccc2)cc(C(=O)OC)c1 ZINC000100117662 569753299 /nfs/dbraw/zinc/75/32/99/569753299.db2.gz KYGICUBGKNUYQF-ZNDZNQEKSA-N 0 0 496.563 5.216 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 ZINC000100127212 569753394 /nfs/dbraw/zinc/75/33/94/569753394.db2.gz KXODFQBUPQHIPJ-SBUREZEXSA-N 0 0 469.628 5.112 50 30 JKEARN Cc1ccc(C)c(NC=C2C(=O)c3c(cccc3Oc3ccc(Cl)cc3)[C@H]2c2ccccc2)c1 ZINC000100132535 569753400 /nfs/dbraw/zinc/75/34/00/569753400.db2.gz NREOEHAAGOOKNA-RFZPLYKNSA-N 0 0 465.980 8.073 50 30 JKEARN CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)CC(C)(C)CC1=O ZINC000100137744 569753482 /nfs/dbraw/zinc/75/34/82/569753482.db2.gz OKXIMDYASLYKHQ-UHFFFAOYSA-N 0 0 450.501 5.519 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000100135001 569753576 /nfs/dbraw/zinc/75/35/76/569753576.db2.gz LMZGTKSIJNHFDR-IBVKSMDESA-N 0 0 471.578 5.559 50 30 JKEARN CCCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100140042 569753641 /nfs/dbraw/zinc/75/36/41/569753641.db2.gz NUYOAXNPVMSQGE-UHFFFAOYSA-N 0 0 450.501 5.519 50 30 JKEARN CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)C[C@@H](c2ccccc2)CC1=O ZINC000100148058 569753914 /nfs/dbraw/zinc/75/39/14/569753914.db2.gz QWBJVWAYXKNKIR-GOSISDBHSA-N 0 0 470.491 5.497 50 30 JKEARN COc1ccc(-c2nc(/N=C/c3ccc(OC)c(OC)c3)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100162477 569754392 /nfs/dbraw/zinc/75/43/92/569754392.db2.gz RKRALYHKQDVSCL-CVKSISIWSA-N 0 0 475.526 6.162 50 30 JKEARN CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(Br)cc21 ZINC000100166871 569754526 /nfs/dbraw/zinc/75/45/26/569754526.db2.gz ITVGRPGDCPNGHZ-UHFFFAOYSA-N 0 0 469.551 10.217 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(OC)cc4OC)C(=O)O3)cc2)cc1 ZINC000100166080 569754555 /nfs/dbraw/zinc/75/45/55/569754555.db2.gz YRUSODIIDXSNLX-ANYBSYGZSA-N 0 0 497.635 7.618 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1 ZINC000100167159 569754677 /nfs/dbraw/zinc/75/46/77/569754677.db2.gz OKXXONGMBKTKEL-QVIHXGFCSA-N 0 0 453.667 8.479 50 30 JKEARN CCCCn1c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 ZINC000100176640 569754862 /nfs/dbraw/zinc/75/48/62/569754862.db2.gz PZTPLMZAIIAXBX-ZCTHSVRISA-N 0 0 482.971 7.806 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1cccc(Br)c1 ZINC000036046214 569755716 /nfs/dbraw/zinc/75/57/16/569755716.db2.gz NVGFFPFVPLMHOL-UHFFFAOYSA-N 0 0 492.417 6.212 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C(C)C)cc1)C(=O)C1CCCC1 ZINC000036048126 569755743 /nfs/dbraw/zinc/75/57/43/569755743.db2.gz BPOUKTCSODGLEV-UHFFFAOYSA-N 0 0 470.617 5.806 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000100241718 569756181 /nfs/dbraw/zinc/75/61/81/569756181.db2.gz NCPFROAQCNLQJX-OBGMXFBLSA-N 0 0 459.929 5.921 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(Br)cc(Cl)c3OC)C(=O)N2CC)cc1 ZINC000100259542 569756392 /nfs/dbraw/zinc/75/63/92/569756392.db2.gz MDOCVRVBWHIDGK-USFSGSQCSA-N 0 0 495.826 6.134 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1Cl ZINC000100259717 569756400 /nfs/dbraw/zinc/75/64/00/569756400.db2.gz WMYROGROAYQYAO-AGEIGWASSA-N 0 0 489.424 6.418 50 30 JKEARN CN(C)/C=C(/C=N/OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1 ZINC000100255091 569756416 /nfs/dbraw/zinc/75/64/16/569756416.db2.gz VCOZXLVFUIDZEH-GIFVAPEASA-N 0 0 471.182 5.343 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)N2CC)cc1 ZINC000100261051 569756552 /nfs/dbraw/zinc/75/65/52/569756552.db2.gz CIUZOJQTONIXEF-PTGCCOHDSA-N 0 0 488.657 6.183 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000100286366 569756838 /nfs/dbraw/zinc/75/68/38/569756838.db2.gz LXMVCQUVEZDNJC-UHFFFAOYSA-N 0 0 467.610 6.077 50 30 JKEARN O=C1C(=NNc2c(Cl)cc(Cl)cc2Cl)c2ccccc2N1Cc1ccc(Cl)c(Cl)c1 ZINC000100327073 569757452 /nfs/dbraw/zinc/75/74/52/569757452.db2.gz XSRFKMZSGNBVFK-DIBXZPPDSA-N 0 0 499.612 7.317 50 30 JKEARN O=C1C(=NNc2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2N1Cc1cccc(C(F)(F)F)c1 ZINC000100327164 569757491 /nfs/dbraw/zinc/75/74/91/569757491.db2.gz DTTQTUZQOCUZTL-VFCFBJKWSA-N 0 0 474.826 5.630 50 30 JKEARN CON=CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=Nc1ccc(C(F)(F)F)cc1)OC(C)=O ZINC000100333156 569757575 /nfs/dbraw/zinc/75/75/75/569757575.db2.gz DUVVJSYONAZDPS-QKXBCWTKSA-N 0 0 489.372 5.182 50 30 JKEARN Fc1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(N3CCCCC3)c(Cl)c2)cc1 ZINC000100384198 569758448 /nfs/dbraw/zinc/75/84/48/569758448.db2.gz NFUSNBDUUXYVKE-BIZUNTBRSA-N 0 0 472.991 7.952 50 30 JKEARN O=C(Oc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1)c1sc2cccc(Cl)c2c1Cl ZINC000100392145 569758561 /nfs/dbraw/zinc/75/85/61/569758561.db2.gz PVTFMMDEXDGBLU-YCYNJWQJSA-N 0 0 468.383 5.033 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 ZINC000100391184 569758583 /nfs/dbraw/zinc/75/85/83/569758583.db2.gz MQFPRRFWTKUOQO-TXLBOVLDSA-N 0 0 497.447 8.190 50 30 JKEARN O=C(C=CNc1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000100394094 569758743 /nfs/dbraw/zinc/75/87/43/569758743.db2.gz ZZIMGBAYORDXIN-MDZDMXLPSA-N 0 0 467.179 7.688 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000036257901 569758912 /nfs/dbraw/zinc/75/89/12/569758912.db2.gz RFGXSJBZXDWSJH-WOJGMQOQSA-N 0 0 479.476 5.353 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000036257866 569758951 /nfs/dbraw/zinc/75/89/51/569758951.db2.gz PGVJKGNXYPJPFW-GZTJUZNOSA-N 0 0 479.476 5.266 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F ZINC000100405152 569759257 /nfs/dbraw/zinc/75/92/57/569759257.db2.gz ZNZDDRQHMWUTJB-YNFMAFFXSA-N 0 0 471.279 5.262 50 30 JKEARN O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 ZINC000100412440 569759348 /nfs/dbraw/zinc/75/93/48/569759348.db2.gz BUMUKXNJYDQERJ-PNOGMODKSA-N 0 0 464.544 5.226 50 30 JKEARN O=C(C=CNc1ccc(OC(F)(F)F)cc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000100409236 569759362 /nfs/dbraw/zinc/75/93/62/569759362.db2.gz OUIFXPUTARPXEK-VAWYXSNFSA-N 0 0 482.285 7.280 50 30 JKEARN COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(Br)c1O ZINC000100406744 569759366 /nfs/dbraw/zinc/75/93/66/569759366.db2.gz ADPFLIDQLNSMDP-IBGZPJMESA-N 0 0 493.394 5.023 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2cc(Cl)cc(Cl)c2)ccc1Sc1ccc(Br)cc1 ZINC000100474731 569761831 /nfs/dbraw/zinc/76/18/31/569761831.db2.gz YIGYJTBEWMVJOH-FOKLQQMPSA-N 0 0 482.186 7.566 50 30 JKEARN O=C(C=CNc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000100474437 569761858 /nfs/dbraw/zinc/76/18/58/569761858.db2.gz DSRMECWVCFYHGD-CMDGGOBGSA-N 0 0 477.731 6.943 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316012 569761967 /nfs/dbraw/zinc/76/19/67/569761967.db2.gz DSZTZWWROLZJKP-XMMPIXPASA-N 0 0 471.601 6.110 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000100499135 569762568 /nfs/dbraw/zinc/76/25/68/569762568.db2.gz QMSHAQHPFNIOOZ-FQEVSTJZSA-N 0 0 488.912 6.689 50 30 JKEARN CCN1c2ccccc2S/C1=C/C=C1\S/C(=N\c2ccc3sc(C)nc3c2)N(C)C1=O ZINC000100496793 569762486 /nfs/dbraw/zinc/76/24/86/569762486.db2.gz HBNHRXFFZATSEH-LFXPQISNSA-N 0 0 464.641 6.155 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl ZINC000100499137 569762645 /nfs/dbraw/zinc/76/26/45/569762645.db2.gz WCEHKVUQAAOKAL-HXUWFJFHSA-N 0 0 488.912 6.689 50 30 JKEARN COc1ccc(-c2nc3cc(/N=C/c4cccc(OC)c4O)ccc3o2)cc1Br ZINC000100501309 569762743 /nfs/dbraw/zinc/76/27/43/569762743.db2.gz YMJSBFBIRPFXRJ-WYMPLXKRSA-N 0 0 453.292 5.731 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316441 569763030 /nfs/dbraw/zinc/76/30/30/569763030.db2.gz DWGFRUGOAZKTAF-DEOSSOPVSA-N 0 0 471.601 6.149 50 30 JKEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000100516697 569763370 /nfs/dbraw/zinc/76/33/70/569763370.db2.gz RGLRUKMWQYTQEV-BLEOTABNSA-N 0 0 497.532 6.672 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100557213 569764430 /nfs/dbraw/zinc/76/44/30/569764430.db2.gz LOVAATYBLGJDJA-IOKPGSKQSA-N 0 0 491.584 5.151 50 30 JKEARN C=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)N(c4ccc(C(C)=O)cc4)N=C3C)o2)ccc1Cl ZINC000100555830 569764492 /nfs/dbraw/zinc/76/44/92/569764492.db2.gz JVMVKFYTZNXOAW-PXLXIMEGSA-N 0 0 488.927 5.952 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100650287 569765996 /nfs/dbraw/zinc/76/59/96/569765996.db2.gz ZDGHQYVUDHZLFU-VWLOTQADSA-N 0 0 458.606 5.171 50 30 JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1c[nH]cn1 ZINC000100698299 569767090 /nfs/dbraw/zinc/76/70/90/569767090.db2.gz ZJGFRIPXEMYHFJ-UHFFFAOYSA-N 0 0 486.125 5.876 50 30 JKEARN CCCCCCCCCCCCn1c(SC/C=C(/C)Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000100683144 569766817 /nfs/dbraw/zinc/76/68/17/569766817.db2.gz QGKLMXRZIPVKNT-VKAVYKQESA-N 0 0 455.068 5.579 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000100687716 569766930 /nfs/dbraw/zinc/76/69/30/569766930.db2.gz YKMMUEMOAOBXOA-UHFFFAOYSA-N 0 0 478.747 6.653 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl ZINC000100702077 569767256 /nfs/dbraw/zinc/76/72/56/569767256.db2.gz OYSXENOXWOVQCN-GOSISDBHSA-N 0 0 466.906 6.235 50 30 JKEARN CCCC(=O)C1=C(Nc2ccc(NC3=C(C(=O)CCC)C(=O)CC(C)(C)C3)cc2)CC(C)(C)CC1=O ZINC000100708264 569767355 /nfs/dbraw/zinc/76/73/55/569767355.db2.gz PMAMFIIBGRBOKD-UHFFFAOYSA-N 0 0 492.660 6.535 50 30 JKEARN CCCCCCCCCCCCCCCCn1c2ccccc2n(CCOc2ccccc2)c1=N ZINC000100709805 569767367 /nfs/dbraw/zinc/76/73/67/569767367.db2.gz UUHFQHGMCQAEDF-UHFFFAOYSA-N 0 0 477.737 8.483 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 ZINC000100710150 569767482 /nfs/dbraw/zinc/76/74/82/569767482.db2.gz NPXAZOZVKNIEFJ-KRWDZBQOSA-N 0 0 494.697 6.187 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Oc1ccccc1)C(Cl)(Cl)Cl ZINC000100722475 569767902 /nfs/dbraw/zinc/76/79/02/569767902.db2.gz LHHHBVVGSIKNNY-OAQYLSRUSA-N 0 0 450.878 7.579 50 30 JKEARN CCOc1ccc(C2=C(/C=N\CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000100739313 569768309 /nfs/dbraw/zinc/76/83/09/569768309.db2.gz RQQDUZXTKLMGQJ-NZCKEGEJSA-N 0 0 498.626 7.816 50 30 JKEARN COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 ZINC000100745053 569768641 /nfs/dbraw/zinc/76/86/41/569768641.db2.gz MURVJQSDIIPTEC-LSAJOGKHSA-N 0 0 479.661 6.721 50 30 biogenic JKEARN CCCCCCCCN1C(=O)/C(=C2\c3ccccc3N(CCCCCCC)C2=O)SC1=S ZINC000100759414 569769113 /nfs/dbraw/zinc/76/91/13/569769113.db2.gz MZYLQKNSIXBSCF-FCQUAONHSA-N 0 0 472.720 6.936 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346275 569769514 /nfs/dbraw/zinc/76/95/14/569769514.db2.gz OBCIIKMGPPKNMO-XMMPIXPASA-N 0 0 475.564 6.034 50 30 JKEARN CCCCCCCc1ccc(N(C(C)=O)C2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000100798333 569770276 /nfs/dbraw/zinc/77/02/76/569770276.db2.gz LCSJBMBAAPTJMX-UHFFFAOYSA-N 0 0 474.601 5.175 50 30 JKEARN CCCCCCCCCCCCCCCCSc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000100815719 569770740 /nfs/dbraw/zinc/77/07/40/569770740.db2.gz XJJVMYIWUWQKTC-UHFFFAOYSA-N 0 0 458.690 6.816 50 30 JKEARN CCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(CC)cc3)c3ccccc3C2=O)cc1 ZINC000100822232 569771425 /nfs/dbraw/zinc/77/14/25/569771425.db2.gz OJEZHSCNVRMPNB-COOPMVRXSA-N 0 0 460.555 5.018 50 30 JKEARN CCOc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000100822240 569771506 /nfs/dbraw/zinc/77/15/06/569771506.db2.gz FTUUCAGAAOATMJ-GNVQSUKOSA-N 0 0 474.582 5.579 50 30 JKEARN Cc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1C ZINC000100822329 569771568 /nfs/dbraw/zinc/77/15/68/569771568.db2.gz NKAHYHCLNRQBSE-QYQHSDTDSA-N 0 0 450.947 5.327 50 30 JKEARN CCCCc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 ZINC000100822448 569771579 /nfs/dbraw/zinc/77/15/79/569771579.db2.gz NGTGSXOFKPDSIU-GNVQSUKOSA-N 0 0 458.583 5.708 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000100852890 569772442 /nfs/dbraw/zinc/77/24/42/569772442.db2.gz DBKAJKUQZVWKKY-UHFFFAOYSA-N 0 0 491.082 9.742 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(NC3CCCCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000100854953 569772483 /nfs/dbraw/zinc/77/24/83/569772483.db2.gz IQTDNWYEBHNDPL-HEHNFIMWSA-N 0 0 498.718 5.919 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C)c3C)C2=O)cc1 ZINC000100856158 569772524 /nfs/dbraw/zinc/77/25/24/569772524.db2.gz FNWIBMHGANMMJX-MOHJPFBDSA-N 0 0 453.673 7.449 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(NCCCCC)nc3c(C)cccn3c2=O)SC1=S ZINC000100854937 569772538 /nfs/dbraw/zinc/77/25/38/569772538.db2.gz OALVJWSOLWRVMU-LVZFUZTISA-N 0 0 486.707 5.777 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl ZINC000100857313 569772613 /nfs/dbraw/zinc/77/26/13/569772613.db2.gz DTJFYCUNRSZRGL-SFHVURJKSA-N 0 0 466.906 6.153 50 30 JKEARN CCCCCCCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CCC)C2=O)SC1=S ZINC000100871556 569772931 /nfs/dbraw/zinc/77/29/31/569772931.db2.gz PYXODQPLGICRKM-ZCXUNETKSA-N 0 0 481.481 5.748 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000100870990 569772928 /nfs/dbraw/zinc/77/29/28/569772928.db2.gz DEVQGNIHLZSYAN-QJOMJCCJSA-N 0 0 479.646 6.850 50 30 JKEARN C=CCn1c2ccc(C(=O)OCC)cc2sc1=NC(=O)C(c1ccccc1)c1ccccc1 ZINC000100874152 569773454 /nfs/dbraw/zinc/77/34/54/569773454.db2.gz GRJXBYJEXIEOKC-DQSJHHFOSA-N 0 0 456.567 5.325 50 30 JKEARN CCCCCCCCn1c(=N)c2cc(OC)c(OC)cc2nc1SCc1ccc(C(C)(C)C)cc1 ZINC000100912889 569775373 /nfs/dbraw/zinc/77/53/73/569775373.db2.gz SGBXJKVXZRNUOV-UHFFFAOYSA-N 0 0 495.733 7.483 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)c2ccc(Br)cc2)S/C1=N/c1ccc(Cl)cc1 ZINC000100912638 569775377 /nfs/dbraw/zinc/77/53/77/569775377.db2.gz PXPFDGBCNFGCGE-FKNXBIFSSA-N 0 0 463.784 5.493 50 30 JKEARN CCCCCCCCn1c(=N)c2cc(OC)c(OC)cc2nc1SCc1ccc(Cl)cc1 ZINC000100912901 569775385 /nfs/dbraw/zinc/77/53/85/569775385.db2.gz QISLAVCUXARROC-UHFFFAOYSA-N 0 0 474.070 6.839 50 30 JKEARN CC(N=Nc1ncc(C(F)(F)F)cc1Cl)C(C)N=Nc1ncc(C(F)(F)F)cc1Cl ZINC000100916792 569775681 /nfs/dbraw/zinc/77/56/81/569775681.db2.gz DBEAQDSLCBILTJ-KVSDGMATSA-N 0 0 473.208 6.097 50 30 JKEARN CCCCCCCCCCCC(=O)NCCCCCCNC(=O)CCCCCCCCCCC ZINC000100924638 569776039 /nfs/dbraw/zinc/77/60/39/569776039.db2.gz KUDUKDRCPULRCR-UHFFFAOYSA-N 0 0 480.822 8.621 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(F)cc2)cc1 ZINC000036522129 569776385 /nfs/dbraw/zinc/77/63/85/569776385.db2.gz PBNRLKYIVLOPLT-AREMUKBSSA-N 0 0 473.588 7.218 50 30 JKEARN CCOc1ccc(Br)c(/C=N/c2ccc(-c3cc4ccccc4oc3=O)cc2)c1O ZINC000100933769 569776404 /nfs/dbraw/zinc/77/64/04/569776404.db2.gz DKTCILMOHWKJBY-VULFUBBASA-N 0 0 464.315 6.077 50 30 JKEARN O=C(Nc1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@H](c2ccccc2)CC1=Nc1ccccc1 ZINC000100938165 569776771 /nfs/dbraw/zinc/77/67/71/569776771.db2.gz XBQQNWSBYMNZNI-GOSISDBHSA-N 0 0 466.459 6.037 50 30 JKEARN CO/N=C(\C)c1ccc(-n2c(-c3ccc(C(C)(C)C)cc3)cc3c2CC(C)(C)C/C3=N/OC)cc1 ZINC000100937964 569776799 /nfs/dbraw/zinc/77/67/99/569776799.db2.gz WMDGRIMVZZUVHT-IPAOKWQJSA-N 0 0 471.645 7.135 50 30 JKEARN CCCCCCCCCCCCNC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 ZINC000100954481 569777837 /nfs/dbraw/zinc/77/78/37/569777837.db2.gz SWPANPPNBYWDPG-UHFFFAOYSA-N 0 0 487.482 7.352 50 30 JKEARN CCCCCCCCCCCNC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 ZINC000100959272 569777848 /nfs/dbraw/zinc/77/78/48/569777848.db2.gz ZFEXSZLCBAMMDG-UHFFFAOYSA-N 0 0 473.455 6.962 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)N(c1ccccc1)C1CCCCC1 ZINC000100971071 569778130 /nfs/dbraw/zinc/77/81/30/569778130.db2.gz VBYZDQPBBQEEPK-UHFFFAOYSA-N 0 0 470.786 9.797 50 30 JKEARN C[C@H](Nc1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N)c1ccccc1 ZINC000036628115 569779016 /nfs/dbraw/zinc/77/90/16/569779016.db2.gz DJJPFUAUBJEFDF-IBGZPJMESA-N 0 0 472.570 5.207 50 30 JKEARN CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)[O-] ZINC000101012122 569779105 /nfs/dbraw/zinc/77/91/05/569779105.db2.gz AOIZMBUIGGMWGA-UHFFFAOYSA-O 0 0 454.804 9.140 50 30 JKEARN CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)[O-] ZINC000101012125 569779138 /nfs/dbraw/zinc/77/91/38/569779138.db2.gz HKAPCOGUHMXWFG-UHFFFAOYSA-O 0 0 468.831 9.530 50 30 JKEARN CCCCCCCCCCCCCCCCN(c1ccccc1)S(=O)(=O)c1cccc(N)c1 ZINC000101016649 569779450 /nfs/dbraw/zinc/77/94/50/569779450.db2.gz MUUNZQLDIFWNSC-UHFFFAOYSA-N 0 0 472.739 7.945 50 30 JKEARN CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1COc1ccc(C(=O)OCC)cc1 ZINC000101016041 569779457 /nfs/dbraw/zinc/77/94/57/569779457.db2.gz GKFZHQSEYJEFJU-UHFFFAOYSA-N 0 0 457.567 6.870 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(NC(=O)CC(=O)c2cccc(N)c2)cc1 ZINC000101016995 569779628 /nfs/dbraw/zinc/77/96/28/569779628.db2.gz TWPUXKJMQWZRSN-UHFFFAOYSA-N 0 0 494.720 8.340 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000101025337 569779802 /nfs/dbraw/zinc/77/98/02/569779802.db2.gz RLCGFGLESMXZQU-NLDZOOGBSA-N 0 0 498.623 6.477 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000101062626 569780746 /nfs/dbraw/zinc/78/07/46/569780746.db2.gz RONNWJBVEBPWGR-WOOAAIBNSA-N 0 0 483.387 5.655 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000101062624 569780828 /nfs/dbraw/zinc/78/08/28/569780828.db2.gz RONNWJBVEBPWGR-LFVOPCPISA-N 0 0 483.387 5.655 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069793 569781073 /nfs/dbraw/zinc/78/10/73/569781073.db2.gz ZKQKOQMEVGNRFD-ZHHPLPSFSA-N 0 0 491.385 5.450 50 30 JKEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069964 569781111 /nfs/dbraw/zinc/78/11/11/569781111.db2.gz IVDKVZHEYGZEMJ-HOGKFDNTSA-N 0 0 477.358 5.141 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101072480 569781422 /nfs/dbraw/zinc/78/14/22/569781422.db2.gz UYQMFRQRYYTMJK-HOGKFDNTSA-N 0 0 462.343 5.379 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=N)S1 ZINC000101091396 569782150 /nfs/dbraw/zinc/78/21/50/569782150.db2.gz IABZRWGLLHJMIM-JMSPFPEISA-N 0 0 482.053 6.727 50 30 JKEARN CCCCCCCCn1c(=N)c(C(=O)NCc2ccccc2Cl)cc2c1nc1ccccn1c2=O ZINC000101097908 569782467 /nfs/dbraw/zinc/78/24/67/569782467.db2.gz ZANINBDOIKKVDZ-UHFFFAOYSA-N 0 0 492.023 5.073 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Br)c2)sc1C ZINC000101100180 569782656 /nfs/dbraw/zinc/78/26/56/569782656.db2.gz ZIELOSONNMEHMJ-WOOAAIBNSA-N 0 0 483.387 5.457 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Br)c2)sc1C ZINC000101100181 569782671 /nfs/dbraw/zinc/78/26/71/569782671.db2.gz ZIELOSONNMEHMJ-LFVOPCPISA-N 0 0 483.387 5.457 50 30 JKEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2 ZINC000037281620 569782878 /nfs/dbraw/zinc/78/28/78/569782878.db2.gz MJOSHOBSVHKJMM-SVBPBHIXSA-N 0 0 460.618 5.119 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000101104141 569783013 /nfs/dbraw/zinc/78/30/13/569783013.db2.gz OQHGLWQUBJMHCQ-NHFXJNLRSA-N 0 0 468.734 5.729 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000101104145 569783023 /nfs/dbraw/zinc/78/30/23/569783023.db2.gz XDTQAIPDOQAPQZ-NHFXJNLRSA-N 0 0 452.279 5.215 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(N(CC)CC)cc3)C2=O)cc1 ZINC000101119304 569783582 /nfs/dbraw/zinc/78/35/82/569783582.db2.gz HKNXGEMTPIZBNV-QLYXXIJNSA-N 0 0 496.742 7.678 50 30 JKEARN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000101128175 569783849 /nfs/dbraw/zinc/78/38/49/569783849.db2.gz JOWLWJGOBCBCAR-VHAJSEAWSA-N 0 0 460.515 5.068 50 30 JKEARN CC(=[NH+][C@H](C)C12CC3CC(CC(C3)C1)C2)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000101156759 569784925 /nfs/dbraw/zinc/78/49/25/569784925.db2.gz XGMXNAMSEQSVKI-ONRPOZDBSA-N 0 0 488.579 6.208 50 30 JKEARN CCCCCCCCCCCCc1ccc(NC(=O)N(c2ccccc2)c2ccccc2)cc1 ZINC000101174313 569785983 /nfs/dbraw/zinc/78/59/83/569785983.db2.gz WCIBIYKKCFKMSQ-UHFFFAOYSA-N 0 0 456.674 9.520 50 30 JKEARN CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1)CC[C@H](C(C)(C)C)C2 ZINC000101185213 569786377 /nfs/dbraw/zinc/78/63/77/569786377.db2.gz YZCNOFFRFBSSCI-SHEHFHRDSA-N 0 0 474.670 7.609 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(CC)cc4)c3C)C2=N)S1 ZINC000101197125 569786802 /nfs/dbraw/zinc/78/68/02/569786802.db2.gz MDUFQFPYELMVEV-YAXAZWRVSA-N 0 0 475.662 6.636 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc5ccccc54)c3C)C2=N)S1 ZINC000101198763 569786902 /nfs/dbraw/zinc/78/69/02/569786902.db2.gz LLCPYEDFUBNZQZ-QDLYRHNBSA-N 0 0 497.668 7.227 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000037398711 569787389 /nfs/dbraw/zinc/78/73/89/569787389.db2.gz WKQMRPLKHQRTAO-UHFFFAOYSA-N 0 0 499.596 6.201 50 30 JKEARN C=CCn1c(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs/c1=N/c1ccccc1 ZINC000101226878 569787574 /nfs/dbraw/zinc/78/75/74/569787574.db2.gz SWVQEVDQRMAOAT-OCOZRVBESA-N 0 0 453.633 5.200 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cc(Br)ccc1OC(F)F ZINC000101285733 569789110 /nfs/dbraw/zinc/78/91/10/569789110.db2.gz XIFBASCAJKRGFI-SFHVURJKSA-N 0 0 499.356 5.445 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC ZINC000101285146 569789120 /nfs/dbraw/zinc/78/91/20/569789120.db2.gz MUAWBXWIIDRLQY-VWLOTQADSA-N 0 0 463.578 5.856 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC ZINC000101285157 569789122 /nfs/dbraw/zinc/78/91/22/569789122.db2.gz LQTYGTJOCKJGEE-DEOSSOPVSA-N 0 0 493.604 5.865 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cc(Br)ccc1OC ZINC000101284440 569789190 /nfs/dbraw/zinc/78/91/90/569789190.db2.gz BRYQDCBZUGMBPI-FQEVSTJZSA-N 0 0 477.403 5.242 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(Br)cc1 ZINC000101285112 569789196 /nfs/dbraw/zinc/78/91/96/569789196.db2.gz NDYDKKMVSBPWBK-QHCPKHFHSA-N 0 0 482.422 6.601 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287282 569789247 /nfs/dbraw/zinc/78/92/47/569789247.db2.gz CQFQMAOBTNTHDP-CJJGVWJISA-N 0 0 468.553 5.392 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287243 569789382 /nfs/dbraw/zinc/78/93/82/569789382.db2.gz IDIZQTJSQMBZLD-NXLSWJSLSA-N 0 0 472.541 5.472 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101293936 569789812 /nfs/dbraw/zinc/78/98/12/569789812.db2.gz JIZHNTMMUCMAQR-MRJHHRETSA-N 0 0 480.973 5.604 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000101294166 569789946 /nfs/dbraw/zinc/78/99/46/569789946.db2.gz PLMYKNHIFPIPSS-YFVVEFNMSA-N 0 0 495.575 5.239 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101294512 569790068 /nfs/dbraw/zinc/79/00/68/569790068.db2.gz CRRHCEHDHYYHBO-WOOAAIBNSA-N 0 0 452.557 5.013 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000101294521 569790096 /nfs/dbraw/zinc/79/00/96/569790096.db2.gz AEOUWHRTNSNYLY-MOBKVPTQSA-N 0 0 488.590 5.857 50 30 JKEARN Cc1sc2ncnc(Sc3ccccc3C(=O)OCC(=O)Nc3ccccc3C#N)c2c1C ZINC000037503511 569791276 /nfs/dbraw/zinc/79/12/76/569791276.db2.gz PTEDAWRPRVWLSI-UHFFFAOYSA-N 0 0 474.567 5.127 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000101313628 569792141 /nfs/dbraw/zinc/79/21/41/569792141.db2.gz DMNHJTGVEJNYRR-ZLYDLHQSSA-N 0 0 481.548 5.197 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000101313616 569792237 /nfs/dbraw/zinc/79/22/37/569792237.db2.gz MDMPZMATCVIYMW-FGEDTZIGSA-N 0 0 495.575 5.239 50 30 JKEARN O=C(Cc1nc2ccc(C(=O)NCc3ccccc3Cl)cc2[nH]c1=O)c1ccc(Cl)cc1 ZINC000101356917 569794179 /nfs/dbraw/zinc/79/41/79/569794179.db2.gz QKVFKMAIWFLALL-MTJSOVHGSA-N 0 0 466.324 5.054 50 30 JKEARN CCCCCCCCCCCCCCCCCCOC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1 ZINC000101357915 569794183 /nfs/dbraw/zinc/79/41/83/569794183.db2.gz ONZIXUIFJLCXEJ-HHHXNRCGSA-N 0 0 498.770 7.339 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(OCc3cccc(C)c3)cc2)C1=O ZINC000101374438 569794899 /nfs/dbraw/zinc/79/48/99/569794899.db2.gz WBLDOCLNIZFMFF-NLRVBDNBSA-N 0 0 499.632 6.680 50 30 JKEARN COc1ccc2[nH]cc(CCN3C(=O)[C@H](CC(=O)Nc4ccccc4)S/C3=N/c3ccccc3)c2c1 ZINC000101379627 569795292 /nfs/dbraw/zinc/79/52/92/569795292.db2.gz PWGBZWOLMDNUAP-SXTXFEDFSA-N 0 0 498.608 5.380 50 30 JKEARN CCCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1OC ZINC000101391284 569795994 /nfs/dbraw/zinc/79/59/94/569795994.db2.gz VCIHCNZHHFRLBC-UHFFFAOYSA-N 0 0 471.557 5.078 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC(C)C)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000101392122 569796099 /nfs/dbraw/zinc/79/60/99/569796099.db2.gz ISHCKLWMPUFZBI-XMMPIXPASA-N 0 0 467.635 5.276 50 30 JKEARN Cc1cccc(CNC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)c1 ZINC000037600518 569796810 /nfs/dbraw/zinc/79/68/10/569796810.db2.gz AFDINYYAACAQIH-UHFFFAOYSA-N 0 0 473.576 5.573 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2nc(-c3ccc(C)cc3)nn2-c2ccccc2)SC1=S ZINC000101411416 569797160 /nfs/dbraw/zinc/79/71/60/569797160.db2.gz LOIBVBNYWVGTFE-RELWKKBWSA-N 0 0 476.671 6.414 50 30 JKEARN C=CCN(C(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(C)=O)CC2)C1CCCC1 ZINC000037604130 569798330 /nfs/dbraw/zinc/79/83/30/569798330.db2.gz IZKIEEKSZIRDGY-IZLXSDGUSA-N 0 0 478.608 5.434 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccccc2OCc2cccc(C)c2)C1=O ZINC000101469811 569798816 /nfs/dbraw/zinc/79/88/16/569798816.db2.gz OPOSJYQPSGZAEB-NLRVBDNBSA-N 0 0 499.632 6.680 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)C(C)C)CC3)o1 ZINC000037607505 569799099 /nfs/dbraw/zinc/79/90/99/569799099.db2.gz OEKHGFSZIZFBHZ-AREMUKBSSA-N 0 0 476.548 5.044 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)C(C)C)CC3)o1 ZINC000037607503 569799116 /nfs/dbraw/zinc/79/91/16/569799116.db2.gz OEKHGFSZIZFBHZ-SANMLTNESA-N 0 0 476.548 5.044 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccc(F)cc2)N(C(=O)CC(C)C)CC3)o1 ZINC000037607258 569799127 /nfs/dbraw/zinc/79/91/27/569799127.db2.gz VKWBHCDEWBSCCA-MUUNZHRXSA-N 0 0 490.575 5.434 50 30 JKEARN CSc1cccc(/N=C2/S/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)N2C)c1 ZINC000101530051 569801378 /nfs/dbraw/zinc/80/13/78/569801378.db2.gz CGXKBBSEKBBQCA-NNZXPMSNSA-N 0 0 471.607 6.093 50 30 JKEARN CC/N=C1/S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1CC ZINC000101633942 569802277 /nfs/dbraw/zinc/80/22/77/569802277.db2.gz RUCZDWRXGMMDHO-VVIQKKGSSA-N 0 0 458.414 6.309 50 30 JKEARN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(C)=C2C(=O)OCC)cc1OC ZINC000101673259 569802774 /nfs/dbraw/zinc/80/27/74/569802774.db2.gz YNKZYVYFPIWMQZ-XSFVSMFZSA-N 0 0 498.373 5.290 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@@H](C)C3)cc1 ZINC000101725935 569803350 /nfs/dbraw/zinc/80/33/50/569803350.db2.gz JWIQCUTZYAVHKK-PVLQNKMRSA-N 0 0 452.601 6.114 50 30 JKEARN CC(C)(C)NC(=O)COC(=O)c1c2ccccc2nc2c1CCCC2=Cc1ccc2c(c1)OCO2 ZINC000101739620 569803476 /nfs/dbraw/zinc/80/34/76/569803476.db2.gz ZGMFXCNJRZUMJI-QGOAFFKASA-N 0 0 472.541 5.752 50 30 JKEARN COc1ccccc1NC(=O)c1c(/N=C/c2ccc(C)o2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000101892721 569807459 /nfs/dbraw/zinc/80/74/59/569807459.db2.gz MKTWKIQSUIJGAV-JEWIKEISSA-N 0 0 450.604 6.812 50 30 JKEARN CCCC(=NOC[C@H](C)Oc1ccc(Cl)cc1)C1C(=O)CC([C@@H]2CCCSC2)CC1=O ZINC000101921480 569807879 /nfs/dbraw/zinc/80/78/79/569807879.db2.gz KRQUFUKTQHISJB-FNWWOZHKSA-N 0 0 466.043 6.214 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1OC(C)C ZINC000101945384 569808157 /nfs/dbraw/zinc/80/81/57/569808157.db2.gz YYEHPEMJAVSDMI-KITIHOALSA-N 0 0 464.562 5.103 50 30 JKEARN CCCCCCCCCCCCCCCCCCOC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000102056794 569809215 /nfs/dbraw/zinc/80/92/15/569809215.db2.gz QUHBQXLXLANKRZ-UHFFFAOYSA-N 0 0 458.643 8.494 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000102057021 569809335 /nfs/dbraw/zinc/80/93/35/569809335.db2.gz DCBVXPWYYSXNTH-UHFFFAOYSA-N 0 0 469.172 5.542 50 30 JKEARN O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2c1ccc2ccccc2c1 ZINC000039372284 569809459 /nfs/dbraw/zinc/80/94/59/569809459.db2.gz YCWWKTSSAPUTOL-UHFFFAOYSA-N 0 0 464.521 6.366 50 30 JKEARN CCN1CCN(c2oc(-c3ccc(COc4ccc(-c5ccccc5)cc4)o3)nc2C#N)CC1 ZINC000039404154 569809713 /nfs/dbraw/zinc/80/97/13/569809713.db2.gz KRJVMOXVUQBIPK-UHFFFAOYSA-N 0 0 454.530 5.194 50 30 JKEARN N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCN(Cc2ccccc2)CC1 ZINC000039404215 569809744 /nfs/dbraw/zinc/80/97/44/569809744.db2.gz FRTWBFLSWCVQQX-UHFFFAOYSA-N 0 0 450.542 5.114 50 30 JKEARN COc1ccc(/C=N/c2ccccc2-c2ccccc2/N=C/c2ccc(OC)c(OC)c2)cc1OC ZINC000102104683 569809785 /nfs/dbraw/zinc/80/97/85/569809785.db2.gz LBJZBNISWVGOFG-GKTLAHRSSA-N 0 0 480.564 6.889 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C1=O)S2 ZINC000102143619 569810201 /nfs/dbraw/zinc/81/02/01/569810201.db2.gz VFBJXYAVBXBRNE-CNPBBGJZSA-N 0 0 491.613 6.051 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(CCc3ccccc3)C1=O)S2 ZINC000102143687 569810224 /nfs/dbraw/zinc/81/02/24/569810224.db2.gz IKIHDOMLZAIEDN-GZCDXWOBSA-N 0 0 487.650 5.781 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O ZINC000102147761 569810246 /nfs/dbraw/zinc/81/02/46/569810246.db2.gz CVVRKIKKAULJLY-JXAXBCJLSA-N 0 0 462.084 6.648 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)cc3)N(c3ccc(O)cc3)C1=O)S2 ZINC000102153350 569810298 /nfs/dbraw/zinc/81/02/98/569810298.db2.gz PJVUQXSXTUGPNU-NPGCFZLRSA-N 0 0 496.013 6.233 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000102169251 569810450 /nfs/dbraw/zinc/81/04/50/569810450.db2.gz WOIPVHFXXNWFOB-NPJIAGGLSA-N 0 0 456.542 5.047 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C ZINC000102175355 569810732 /nfs/dbraw/zinc/81/07/32/569810732.db2.gz BLSHUMBNZDPTEB-NPJIAGGLSA-N 0 0 474.532 5.186 50 30 JKEARN CCOc1cccc2cc(C(=O)/C=C/c3csc(N(C(C)=O)c4c(C)cccc4C)n3)oc21 ZINC000040005010 569813624 /nfs/dbraw/zinc/81/36/24/569813624.db2.gz BKBNDAYDCRBSRY-OUKQBFOZSA-N 0 0 460.555 6.486 50 30 JKEARN Cc1ccc(Cl)cc1N1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccc(F)cc2)CC1 ZINC000102633047 569814672 /nfs/dbraw/zinc/81/46/72/569814672.db2.gz XIKJQKPSTNKJFG-UHFFFAOYSA-N 0 0 480.971 5.085 50 30 JKEARN COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1Sc1ccc(C#N)cn1 ZINC000040050782 569814999 /nfs/dbraw/zinc/81/49/99/569814999.db2.gz AMZQMTVTVLARGS-UHFFFAOYSA-N 0 0 491.576 5.940 50 30 JKEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102733336 569818521 /nfs/dbraw/zinc/81/85/21/569818521.db2.gz GKOBKAUOSFDZRT-CZNAVJSXSA-N 0 0 478.633 5.102 50 30 JKEARN C=CCc1ccc(OCC(=O)NCc2cccc(NC(=O)Nc3cccc(C)c3)c2)c(OC)c1 ZINC000040150705 569819706 /nfs/dbraw/zinc/81/97/06/569819706.db2.gz DGXPSVIUIUCISY-UHFFFAOYSA-N 0 0 459.546 5.071 50 30 JKEARN Cc1ccc([C@@H]2c3ccccc3OC(c3cccs3)=C2/C=N\CCc2c[nH]c3ccccc23)cc1 ZINC000102784025 569823825 /nfs/dbraw/zinc/82/38/25/569823825.db2.gz OVHDXYXMRYXKNF-YLICKCRASA-N 0 0 474.629 7.787 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102857226 569824503 /nfs/dbraw/zinc/82/45/03/569824503.db2.gz JSUFXKRREUKEIE-MRJHHRETSA-N 0 0 460.942 5.884 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102859597 569824727 /nfs/dbraw/zinc/82/47/27/569824727.db2.gz ZNURQDJYMFXKIU-JBCNATCCSA-N 0 0 478.570 6.247 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102859601 569824757 /nfs/dbraw/zinc/82/47/57/569824757.db2.gz ZNURQDJYMFXKIU-MRJHHRETSA-N 0 0 478.570 6.247 50 30 JKEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102863866 569825446 /nfs/dbraw/zinc/82/54/46/569825446.db2.gz ZEIDOMIVMXZGKS-JLPDLQRYSA-N 0 0 483.564 5.073 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC ZINC000102865526 569825600 /nfs/dbraw/zinc/82/56/00/569825600.db2.gz MEBBSVOCNDZUJP-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102869327 569825729 /nfs/dbraw/zinc/82/57/29/569825729.db2.gz LCKLXEPMIBRCQY-UUALVTFQSA-N 0 0 499.563 5.259 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102869330 569825756 /nfs/dbraw/zinc/82/57/56/569825756.db2.gz LCKLXEPMIBRCQY-ONQGDUAMSA-N 0 0 499.563 5.259 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000102876035 569826299 /nfs/dbraw/zinc/82/62/99/569826299.db2.gz BZEVNNFCKFMRSS-NSOCNUKWSA-N 0 0 499.563 5.039 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102874874 569826414 /nfs/dbraw/zinc/82/64/14/569826414.db2.gz PNWFUJBNBQJTIS-JLPDLQRYSA-N 0 0 498.579 5.206 50 30 JKEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000102928200 569827187 /nfs/dbraw/zinc/82/71/87/569827187.db2.gz FEZNWETVHAQXRK-SQMUXHPUSA-N 0 0 466.748 5.248 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102928977 569827290 /nfs/dbraw/zinc/82/72/90/569827290.db2.gz UJSAITMZOOQINS-HOGKFDNTSA-N 0 0 474.607 6.416 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102929218 569827558 /nfs/dbraw/zinc/82/75/58/569827558.db2.gz VZPPQYFQXZVONH-KQAPWQHSSA-N 0 0 498.604 6.247 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102929473 569827678 /nfs/dbraw/zinc/82/76/78/569827678.db2.gz KMOBNJWKWPWJDE-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102929617 569827785 /nfs/dbraw/zinc/82/77/85/569827785.db2.gz HSHONLZRKKYGCU-HOGKFDNTSA-N 0 0 474.538 5.648 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000102930013 569827975 /nfs/dbraw/zinc/82/79/75/569827975.db2.gz KFRIPSJDSUEFPU-MOBKVPTQSA-N 0 0 456.523 5.240 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000102932046 569828618 /nfs/dbraw/zinc/82/86/18/569828618.db2.gz OSPMYZGAUSOFCL-IAMBOQNYSA-N 0 0 490.537 5.150 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102932018 569828640 /nfs/dbraw/zinc/82/86/40/569828640.db2.gz JPMYGHFIMDATLG-NHFXJNLRSA-N 0 0 484.961 5.057 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102932015 569828670 /nfs/dbraw/zinc/82/86/70/569828670.db2.gz JPMYGHFIMDATLG-YDJIHCHBSA-N 0 0 484.961 5.057 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102932324 569828874 /nfs/dbraw/zinc/82/88/74/569828874.db2.gz CZOOJDOJOVVRIE-HFEWCJDKSA-N 0 0 474.538 5.531 50 30 JKEARN COc1ccc([C@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1 ZINC000102945639 569829724 /nfs/dbraw/zinc/82/97/24/569829724.db2.gz XGBRDDNQLODXJU-RHGSLLQMSA-N 0 0 469.573 6.190 50 30 JKEARN O=C1C(Cl)=C(Cl)C(=N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C(Cl)=C1Cl ZINC000102967756 569830259 /nfs/dbraw/zinc/83/02/59/569830259.db2.gz FNPKRVAXNIXRCJ-PLRJNAJWSA-N 0 0 488.179 5.224 50 30 JKEARN COc1cc(C(=O)/C(=C\c2ccc(C(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000102987109 569830484 /nfs/dbraw/zinc/83/04/84/569830484.db2.gz BQFYBXGLAUOZNG-KGENOOAVSA-N 0 0 457.526 6.401 50 30 JKEARN O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCS/C1=N\CCc1ccccc1 ZINC000102985659 569830510 /nfs/dbraw/zinc/83/05/10/569830510.db2.gz CAPHKXQEVUQYTD-HZVWYJMBSA-N 0 0 492.044 5.375 50 30 JKEARN CCCCCCCC(=O)N[C@H](C)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000102992975 569830768 /nfs/dbraw/zinc/83/07/68/569830768.db2.gz SEVAYPYMBXEZPX-GOSISDBHSA-N 0 0 499.612 6.145 50 30 JKEARN CCCCCCCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2F)n1 ZINC000102993012 569830770 /nfs/dbraw/zinc/83/07/70/569830770.db2.gz CKOQXLXZBYQWKG-UXHICEINSA-N 0 0 475.630 5.379 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(CCC)nc3c2c(C)nn3-c2ccccc2)CC1 ZINC000102992371 569830773 /nfs/dbraw/zinc/83/07/73/569830773.db2.gz MJLYLUXUYPPSDS-UHFFFAOYSA-N 0 0 462.642 5.086 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C[C@H]1CCCO1 ZINC000102991362 569830820 /nfs/dbraw/zinc/83/08/20/569830820.db2.gz NSQOABQJHHTGJQ-RUZDIDTESA-N 0 0 484.706 5.953 50 30 JKEARN CCCCCCCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2F)n1 ZINC000102993021 569830838 /nfs/dbraw/zinc/83/08/38/569830838.db2.gz CKOQXLXZBYQWKG-VQTJNVASSA-N 0 0 475.630 5.379 50 30 JKEARN CCCCCCCCC(=O)N1CCCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102996032 569830885 /nfs/dbraw/zinc/83/08/85/569830885.db2.gz MUJZHWSOUNBVKZ-GDLZYMKVSA-N 0 0 495.733 5.507 50 30 JKEARN CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)C[C@H]1C ZINC000102996178 569830901 /nfs/dbraw/zinc/83/09/01/569830901.db2.gz OMXIYOJTMCHYKP-BTYSJIOQSA-N 0 0 495.733 5.506 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C[C@@H]1CCCO1 ZINC000102995648 569831010 /nfs/dbraw/zinc/83/10/10/569831010.db2.gz TYKXAMCNPOJXRS-SANMLTNESA-N 0 0 498.733 6.344 50 30 JKEARN CCCCCCCCCC(=O)N(CC(=O)N(Cc1cccs1)Cc1ccc2c(c1)OCO2)C1CC1 ZINC000102997602 569831082 /nfs/dbraw/zinc/83/10/82/569831082.db2.gz RUVGKHNIKPAHPP-UHFFFAOYSA-N 0 0 498.689 6.137 50 30 JKEARN CCCCCCCCCC(=O)N1CCN(c2cc(Oc3ccc(OC)cc3)ncn2)C[C@@H]1C ZINC000102998049 569831085 /nfs/dbraw/zinc/83/10/85/569831085.db2.gz VERTUGGTVKFMNJ-NRFANRHFSA-N 0 0 454.615 5.455 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2ccc(C)cc2)cc1 ZINC000102998504 569831092 /nfs/dbraw/zinc/83/10/92/569831092.db2.gz UZQVKMNGGHVBKU-UHFFFAOYSA-N 0 0 462.638 7.109 50 30 JKEARN CCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)CC(C)C ZINC000102997819 569831097 /nfs/dbraw/zinc/83/10/97/569831097.db2.gz UNVOLMWNCBSSMF-UHFFFAOYSA-N 0 0 491.669 6.719 50 30 JKEARN CCCCCCCCC(=O)Nc1cccc([C@H]2NC(=O)N(CCCC)C(C)=C2C(=O)OC)c1 ZINC000102996724 569831099 /nfs/dbraw/zinc/83/10/99/569831099.db2.gz LPYWINWBBVLHTA-XMMPIXPASA-N 0 0 457.615 5.689 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc([C@H]2NC(=S)N(C)C(C)=C2C(=O)OC(C)C)cc1 ZINC000102996617 569831107 /nfs/dbraw/zinc/83/11/07/569831107.db2.gz ZXFREPHWBSXAMQ-HSZRJFAPSA-N 0 0 459.656 5.462 50 30 JKEARN CCCCCCCCCC(=O)N1CCN(c2cc(Oc3ccc(OC)cc3)ncn2)C[C@H]1C ZINC000102998052 569831120 /nfs/dbraw/zinc/83/11/20/569831120.db2.gz VERTUGGTVKFMNJ-OAQYLSRUSA-N 0 0 454.615 5.455 50 30 JKEARN CCCCCCCCCC(=O)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C(C)C ZINC000102997403 569831142 /nfs/dbraw/zinc/83/11/42/569831142.db2.gz HSBVVNSXXXPLBM-UHFFFAOYSA-N 0 0 470.723 6.963 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc(N(CCCC)Cc2ccco2)c(C(=O)N2CCCCC2)c1 ZINC000102996562 569831159 /nfs/dbraw/zinc/83/11/59/569831159.db2.gz KXXVVIAFDARHHK-UHFFFAOYSA-N 0 0 495.708 7.402 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)C3CCCCC3)CC2)cc1 ZINC000103000123 569831235 /nfs/dbraw/zinc/83/12/35/569831235.db2.gz PFQIWMHEEBDRGU-UHFFFAOYSA-N 0 0 469.714 6.775 50 30 JKEARN CCCCCCCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccccc1F ZINC000103000745 569831267 /nfs/dbraw/zinc/83/12/67/569831267.db2.gz ZHULVTAQWIWRQI-UHFFFAOYSA-N 0 0 490.729 7.035 50 30 JKEARN CCCCCCCCS(=O)(=O)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1 ZINC000103013423 569831742 /nfs/dbraw/zinc/83/17/42/569831742.db2.gz LGLGCGGMZMPYBI-HSZRJFAPSA-N 0 0 476.589 6.600 50 30 JKEARN CCCCCCCOc1ccc(NC(=O)N2CC(=O)N3CCc4cc(F)ccc4[C@H]3C2)cc1 ZINC000103017472 569831905 /nfs/dbraw/zinc/83/19/05/569831905.db2.gz KZDLQYORYINGQG-XMMPIXPASA-N 0 0 453.558 5.148 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@@H]1NC(=O)N[C@H]1C ZINC000103028833 569832006 /nfs/dbraw/zinc/83/20/06/569832006.db2.gz LPZXTQNJJLOMQX-AQKFKSFVSA-N 0 0 487.431 5.916 50 30 JKEARN O=C(Nc1cccc(-c2cccc(-c3ccc(F)cc3)n2)c1)C(F)(F)C(F)(F)C(F)(F)F ZINC000103102907 569832869 /nfs/dbraw/zinc/83/28/69/569832869.db2.gz XOHDEBKRMDAMSC-UHFFFAOYSA-N 0 0 460.324 6.326 50 30 JKEARN C=CCn1c(C)cc(C(=O)COC(=O)c2c3ccccc3nc3c2CCCC3=Cc2ccco2)c1C ZINC000103140563 569833268 /nfs/dbraw/zinc/83/32/68/569833268.db2.gz LXVXJKHBOQILIA-FXBPSFAMSA-N 0 0 480.564 6.349 50 30 JKEARN CCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCNC(=O)c1ccc(F)cc1 ZINC000103143962 569833356 /nfs/dbraw/zinc/83/33/56/569833356.db2.gz AMCNQQVMMRZGEL-VWLOTQADSA-N 0 0 489.676 5.364 50 30 JKEARN Cc1ccc(Cl)cc1N=C1C=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2C1=O ZINC000103321181 569834549 /nfs/dbraw/zinc/83/45/49/569834549.db2.gz RGTNEHBYTHTZDL-KRUMMXJUSA-N 0 0 493.028 6.316 50 30 JKEARN Cc1cc(C)c(S(=O)(=O)NC2=CC(=Nc3ccc(Cl)cc3)C(=O)c3ccccc32)cc1C ZINC000103321429 569834658 /nfs/dbraw/zinc/83/46/58/569834658.db2.gz QPINOEOLDJTXTQ-SLMZUGIISA-N 0 0 464.974 5.636 50 30 JKEARN O=[N+]([O-])c1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000103611624 569836695 /nfs/dbraw/zinc/83/66/95/569836695.db2.gz OSVWNPAPCYTXIT-UOSOPFLXSA-N 0 0 464.481 6.595 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccccc2C#N)C1=O ZINC000103698496 569837149 /nfs/dbraw/zinc/83/71/49/569837149.db2.gz WGXABTYSVYHHNP-PCLIKHOPSA-N 0 0 496.588 5.989 50 30 JKEARN CCOC(=O)c1c(C)oc2c1C(=CNc1ccc(I)cc1)C(=O)c1ccccc1-2 ZINC000103722181 569837473 /nfs/dbraw/zinc/83/74/73/569837473.db2.gz VDQXKUREHSNQTB-PDGQHHTCSA-N 0 0 499.304 5.686 50 30 JKEARN Cc1ccc(SC2=C/C(=N/S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1 ZINC000103746812 569837685 /nfs/dbraw/zinc/83/76/85/569837685.db2.gz TUHXGJWEEZTQPM-DAFNUICNSA-N 0 0 453.972 5.699 50 30 JKEARN CCOc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000103746294 569837708 /nfs/dbraw/zinc/83/77/08/569837708.db2.gz FTUUCAGAAOATMJ-XLVZBRSZSA-N 0 0 474.582 5.579 50 30 JKEARN CCCCCCCCN1C(=O)C(=CNc2ccc(C)c([N+](=O)[O-])c2)C(=O)N(CCCC)C1=O ZINC000103840595 569838374 /nfs/dbraw/zinc/83/83/74/569838374.db2.gz IJFGMKNDCVOHQV-JZJYNLBNSA-N 0 0 458.559 5.150 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000103858711 569838528 /nfs/dbraw/zinc/83/85/28/569838528.db2.gz FNHCSPHDHIVLEO-HOGKFDNTSA-N 0 0 461.901 5.143 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2Cl)cc1 ZINC000103854598 569838610 /nfs/dbraw/zinc/83/86/10/569838610.db2.gz SEFGNIWNHSGWEQ-AYWGPLOBSA-N 0 0 491.927 5.152 50 30 JKEARN C=C[C@](C)(CC[C@@H]1[C@](C)(OC(C)=O)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]21C)OC(C)=O ZINC000043764284 569838668 /nfs/dbraw/zinc/83/86/68/569838668.db2.gz MVDHXJJRAHSUOY-AXJNVPOASA-N 0 0 450.616 5.380 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 ZINC000044858697 569839322 /nfs/dbraw/zinc/83/93/22/569839322.db2.gz MTIZDDHOZCJQLU-XMMPIXPASA-N 0 0 474.536 5.331 50 30 JKEARN CC(C)(C)c1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 ZINC000044857360 569839365 /nfs/dbraw/zinc/83/93/65/569839365.db2.gz JOXYVNJPFCOZBP-JFLMPSFJSA-N 0 0 479.005 7.052 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccccc2Cl)cc1 ZINC000044858713 569839390 /nfs/dbraw/zinc/83/93/90/569839390.db2.gz OSQPPDUDFSFTTN-QHCPKHFHSA-N 0 0 462.937 5.210 50 30 JKEARN COc1cc(Cc2ccc(NC=CC(=O)c3ccco3)c(OC)c2)ccc1NC=CC(=O)c1ccco1 ZINC000103932944 569839417 /nfs/dbraw/zinc/83/94/17/569839417.db2.gz XQWFHUNMEGKVEY-HEEUSZRZSA-N 0 0 498.535 6.098 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(F)cc2)cc1 ZINC000044859119 569839466 /nfs/dbraw/zinc/83/94/66/569839466.db2.gz MMUWBRPLEGABJP-DEOSSOPVSA-N 0 0 474.536 5.331 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(Cl)cc2)cc1 ZINC000044859047 569839470 /nfs/dbraw/zinc/83/94/70/569839470.db2.gz IERFQRMHUZFUNE-HSZRJFAPSA-N 0 0 462.937 5.210 50 30 JKEARN Cc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21 ZINC000044858970 569839471 /nfs/dbraw/zinc/83/94/71/569839471.db2.gz IJLCUPYWMLTXMY-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN Cc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccccc2Cl)c1 ZINC000044859021 569839491 /nfs/dbraw/zinc/83/94/91/569839491.db2.gz MXTGSTVFMGSGED-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@H]2c2ccc(O)cc2)C1 ZINC000044859027 569839503 /nfs/dbraw/zinc/83/95/03/569839503.db2.gz KTRMFTPRGWFTGU-QFIPXVFZSA-N 0 0 462.937 5.153 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@H]2c2ccccc2Cl)C1 ZINC000044858773 569839504 /nfs/dbraw/zinc/83/95/04/569839504.db2.gz DCVUIHLEFLYWBB-QFIPXVFZSA-N 0 0 464.928 5.586 50 30 JKEARN Cc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(Cl)cc2)c1 ZINC000044858758 569839506 /nfs/dbraw/zinc/83/95/06/569839506.db2.gz XHQPQGMGMGNECI-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@H]2c2cccc(Cl)c2)C1 ZINC000044859153 569839558 /nfs/dbraw/zinc/83/95/58/569839558.db2.gz FGVKPFVBKSALDA-QFIPXVFZSA-N 0 0 464.928 5.586 50 30 JKEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Br)cc1 ZINC000044859265 569839581 /nfs/dbraw/zinc/83/95/81/569839581.db2.gz FALLRARPUJEMSI-NRFANRHFSA-N 0 0 481.325 5.059 50 30 JKEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(Br)cc1 ZINC000044859262 569839589 /nfs/dbraw/zinc/83/95/89/569839589.db2.gz FALLRARPUJEMSI-OAQYLSRUSA-N 0 0 481.325 5.059 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(C)c(C)c3)cnn21 ZINC000044859312 569839602 /nfs/dbraw/zinc/83/96/02/569839602.db2.gz VJUHSRZAXRRICG-RUZDIDTESA-N 0 0 456.546 5.173 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3)nc(N)c1[C@@H]2c1ccncc1 ZINC000044973635 569839790 /nfs/dbraw/zinc/83/97/90/569839790.db2.gz UPYOPBIALGHDMB-LJQANCHMSA-N 0 0 461.566 5.086 50 30 JKEARN CCOc1cc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C)c(C)c2)cc(OCC)c1OCC ZINC000045940497 569840459 /nfs/dbraw/zinc/84/04/59/569840459.db2.gz SLZISAWZYMJSBT-UHFFFAOYSA-N 0 0 490.604 5.293 50 30 JKEARN CC[C@H](C)c1ccc(NC(=NC(=O)c2ccc(Br)cc2)NCc2ccncc2)cc1 ZINC000045940285 569840474 /nfs/dbraw/zinc/84/04/74/569840474.db2.gz AIRUKLDDKWRWQR-KRWDZBQOSA-N 0 0 465.395 5.756 50 30 JKEARN Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccccc2F)cc1 ZINC000104121228 569841201 /nfs/dbraw/zinc/84/12/01/569841201.db2.gz RYDBNNQGEHXQEF-JBCNATCCSA-N 0 0 455.407 5.779 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000104164633 569842229 /nfs/dbraw/zinc/84/22/29/569842229.db2.gz ULHUSGSHQXLZFC-AREMUKBSSA-N 0 0 461.561 7.044 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000046021743 569842258 /nfs/dbraw/zinc/84/22/58/569842258.db2.gz UQISWDXBGJIALY-UHFFFAOYSA-N 0 0 462.981 5.137 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000104236343 569843830 /nfs/dbraw/zinc/84/38/30/569843830.db2.gz ZLTVJRNOBIHQAF-LFVOPCPISA-N 0 0 452.963 5.720 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)Nc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-] ZINC000104253494 569844150 /nfs/dbraw/zinc/84/41/50/569844150.db2.gz MRFCKXIULHEEHU-UHFFFAOYSA-N 0 0 496.624 8.025 50 30 JKEARN O=c1c(C=[NH+]C2CCCCC2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000104262430 569844336 /nfs/dbraw/zinc/84/43/36/569844336.db2.gz SROJUGGLURIPNN-VULFUBBASA-N 0 0 483.062 6.885 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccccc2Br)o1)c1ccc(N2CCOCC2)c(F)c1 ZINC000048231713 569845440 /nfs/dbraw/zinc/84/54/40/569845440.db2.gz XAKAYKJQOBLVED-RMKNXTFCSA-N 0 0 456.311 5.581 50 30 JKEARN CN1c2ccccc2S/C1=C/C=C1\C(=O)c2ccccc2O[C@@H]1/C=C1/Sc2ccccc2N1C ZINC000104584595 569846008 /nfs/dbraw/zinc/84/60/08/569846008.db2.gz SBBNMNFRTZGQEN-MYHKJFELSA-N 0 0 482.630 6.724 50 30 JKEARN COc1cc(C(=O)/C(=C/c2ccc3ccccc3c2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000049551937 569848706 /nfs/dbraw/zinc/84/87/06/569848706.db2.gz YXEGQXRNHYWNHU-JCMHNJIXSA-N 0 0 464.521 6.165 50 30 JKEARN C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105001370 569848985 /nfs/dbraw/zinc/84/89/85/569848985.db2.gz DNOPZCRSVHTTIJ-FYYLOGMGSA-N 0 0 479.621 5.052 50 30 JKEARN C=CCc1cc(/C=C2\C(=N)N3C(C)=CSC3=NC2=O)cc(OC)c1OCCOc1ccccc1 ZINC000049589787 569849213 /nfs/dbraw/zinc/84/92/13/569849213.db2.gz XXNFSNUKDIBAGJ-RWYGKYMDSA-N 0 0 475.570 5.048 50 30 JKEARN O=C1C(=C(SCc2ccccc2)SCc2ccccc2)CC/C1=C/c1ccc(Cl)cc1 ZINC000051329910 569851919 /nfs/dbraw/zinc/85/19/19/569851919.db2.gz FMNNCLYQCXVCQF-QJOMJCCJSA-N 0 0 463.067 8.165 50 30 JKEARN CCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000051366920 569852319 /nfs/dbraw/zinc/85/23/19/569852319.db2.gz WZMLRHOGDCCBTN-VBFAIDSNSA-N 0 0 474.424 5.400 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000051366995 569852332 /nfs/dbraw/zinc/85/23/32/569852332.db2.gz VCUGLAXNEHRRGZ-KVZWLNNISA-N 0 0 474.424 5.482 50 30 JKEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000051366933 569852364 /nfs/dbraw/zinc/85/23/64/569852364.db2.gz XBHHYMRFRYYHFR-HMUJPTBDSA-N 0 0 461.587 5.491 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4cc(Cl)ccc4O)C(=O)O3)cc2)cc1 ZINC000108357706 569859441 /nfs/dbraw/zinc/85/94/41/569859441.db2.gz YEODJEHPINNEBW-OOAXWGSJSA-N 0 0 488.027 7.960 50 30 JKEARN CCOC(=O)[C@@]1(C#N)[C@H]2C=Cc3ncccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1C ZINC000108519523 569859503 /nfs/dbraw/zinc/85/95/03/569859503.db2.gz VCZNNQKWGFMFQI-LCQQBMRFSA-N 0 0 477.564 5.022 50 30 JKEARN CC(C)c1ccc(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)n1 ZINC000108803469 569859569 /nfs/dbraw/zinc/85/95/69/569859569.db2.gz AVLFWAAGUIWQLQ-JOCHJYFZSA-N 0 0 477.973 5.947 50 30 JKEARN N#CN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O ZINC000113481977 569861868 /nfs/dbraw/zinc/86/18/68/569861868.db2.gz PRZUTHRWCCOEMZ-OAQYLSRUSA-N 0 0 476.945 5.447 50 30 JKEARN N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)c(C#N)c1C1CC1 ZINC000113560910 569861918 /nfs/dbraw/zinc/86/19/18/569861918.db2.gz PBBUWQVWEXJSQO-PEKPAEBVSA-N 0 0 493.552 5.124 50 30 JKEARN C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]21CCC(=O)O1)[C@H](C(=O)OC1CCCC1)CC1=CC(=O)CC[C@@]13C ZINC000118912693 569862893 /nfs/dbraw/zinc/86/28/93/569862893.db2.gz BNZWYVIOOGYHBQ-KYJYDYNVSA-N 0 0 454.607 5.306 50 30 JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@]2(O)C/N=C/c1cc(Br)ccc1O ZINC000118918869 569863488 /nfs/dbraw/zinc/86/34/88/569863488.db2.gz NLXAIRBLZJOAOY-IGTNWEPJSA-N 0 0 488.510 6.738 50 30 biogenic JKEARN Cc1cc(/C=C2\S/C(=N\c3ccc(N(C)C)cc3)N(CC(C)C)C2=O)c(C)n1-c1cccnc1 ZINC000136417078 569864588 /nfs/dbraw/zinc/86/45/88/569864588.db2.gz QTHIWDVRQWLXJX-CRPVJSALSA-N 0 0 473.646 5.815 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 ZINC000138027444 569865523 /nfs/dbraw/zinc/86/55/23/569865523.db2.gz RJUQCBIBXYNAMX-DYAGGBNNSA-N 0 0 461.558 5.104 50 30 JKEARN CCCC(=NOC[C@H](C)Oc1ccc(Cl)cc1)C1C(=O)CC([C@H]2CCCSC2)CC1=O ZINC000165032376 569867967 /nfs/dbraw/zinc/86/79/67/569867967.db2.gz KRQUFUKTQHISJB-LDJUOPAOSA-N 0 0 466.043 6.214 50 30 JKEARN COc1ccc(/C=C2\CC(C)C/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000164809399 569867990 /nfs/dbraw/zinc/86/79/90/569867990.db2.gz NSJYMMUIVFBAQL-FANOUHKGSA-N 0 0 468.546 5.204 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@]12C#N ZINC000169296606 569868185 /nfs/dbraw/zinc/86/81/85/569868185.db2.gz FVGRHJMGMRLGAA-WWNPGLIZSA-N 0 0 453.681 5.346 50 30 JKEARN COc1cccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c1 ZINC000169616362 569868266 /nfs/dbraw/zinc/86/82/66/569868266.db2.gz ZTNSWQZMWRWBBY-MFPPOBTFSA-N 0 0 489.619 6.008 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000169618330 569868332 /nfs/dbraw/zinc/86/83/32/569868332.db2.gz OVWKFAVFODTVTM-ISJGIBHGSA-N 0 0 453.904 5.763 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000169618331 569868351 /nfs/dbraw/zinc/86/83/51/569868351.db2.gz OVWKFAVFODTVTM-UBFVSLLYSA-N 0 0 453.904 5.763 50 30 JKEARN CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)C[C@@H]1C ZINC000169681886 569870972 /nfs/dbraw/zinc/87/09/72/569870972.db2.gz OMXIYOJTMCHYKP-MUAVYFROSA-N 0 0 495.733 5.506 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21 ZINC000169682512 569871029 /nfs/dbraw/zinc/87/10/29/569871029.db2.gz LNXYVRKONSXUKZ-YVSOFHLNSA-N 0 0 498.701 6.407 50 30 biogenic JKEARN O=C(/C=C\c1ccc(/C=C\C(=O)c2ccc(Br)cc2)o1)c1ccc(Br)cc1 ZINC000211087496 569876152 /nfs/dbraw/zinc/87/61/52/569876152.db2.gz SROSLDIQNYJSQU-XSYHWHKQSA-N 0 0 486.159 6.597 50 30 JKEARN CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3cccc4ncccc43)c2C#N)cc1 ZINC000215673819 569877318 /nfs/dbraw/zinc/87/73/18/569877318.db2.gz GMKGJOKNSNGGAD-UHFFFAOYSA-N 0 0 478.581 5.477 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1 ZINC000215682259 569877383 /nfs/dbraw/zinc/87/73/83/569877383.db2.gz XPWSLEULLFVPAZ-WOJBJXKFSA-N 0 0 471.626 5.892 50 30 JKEARN COc1cccc(N2C(=O)C[C@@H](Sc3nc(C4CC4)cc(-c4ccc(Cl)cc4)c3C#N)C2=O)c1 ZINC000215684048 569877388 /nfs/dbraw/zinc/87/73/88/569877388.db2.gz YXSBFQHXXRMGCB-HSZRJFAPSA-N 0 0 489.984 5.584 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2)cc1 ZINC000215683770 569877397 /nfs/dbraw/zinc/87/73/97/569877397.db2.gz SLZWITAOESIBNJ-HUUCEWRRSA-N 0 0 463.525 5.244 50 30 JKEARN C[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000215717398 569877511 /nfs/dbraw/zinc/87/75/11/569877511.db2.gz BHOSIYCUGOVQEG-SUZBBLJPSA-N 0 0 464.805 6.912 50 30 JKEARN O=C(CSc1cccc(/N=C/c2cccnc2Cl)c1)Nc1c(F)c(F)cc(F)c1F ZINC000215722032 569877530 /nfs/dbraw/zinc/87/75/30/569877530.db2.gz BVPCMYHEJHOVAV-OXUBWTJQSA-N 0 0 453.848 5.773 50 30 JKEARN Cc1cc(NC(=O)[C@@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)no1 ZINC000215719299 569877546 /nfs/dbraw/zinc/87/75/46/569877546.db2.gz CCSIEKATJQLQAV-QYJQOTDOSA-N 0 0 462.962 6.254 50 30 JKEARN CC[C@@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000215720994 569877549 /nfs/dbraw/zinc/87/75/49/569877549.db2.gz HJABIDVYRLFWHP-SPIWIXLJSA-N 0 0 478.832 7.302 50 30 JKEARN C[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1c(Cl)cccc1Cl ZINC000215718816 569877553 /nfs/dbraw/zinc/87/75/53/569877553.db2.gz FJRMDVLJNVLLJO-UQJRAWQTSA-N 0 0 464.805 6.912 50 30 JKEARN O=C(CSc1ccccc1/N=C/c1cccnc1Cl)N1CCN(c2ccc(F)cc2)CC1 ZINC000215724599 569877585 /nfs/dbraw/zinc/87/75/85/569877585.db2.gz KVUBJWWUBHNZOJ-LQKURTRISA-N 0 0 468.985 5.066 50 30 JKEARN Cc1ccc(-c2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)cc2C)cc1 ZINC000215734636 569877591 /nfs/dbraw/zinc/87/75/91/569877591.db2.gz XMEWKIPFNMYJAK-UHFFFAOYSA-N 0 0 457.477 5.867 50 30 JKEARN C[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000215724486 569877605 /nfs/dbraw/zinc/87/76/05/569877605.db2.gz MPWWHMPWSGXBFF-LVFQZMIASA-N 0 0 495.073 6.663 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1ccsc1 ZINC000215736918 569877634 /nfs/dbraw/zinc/87/76/34/569877634.db2.gz YSQQBYBCNLHYNM-UHFFFAOYSA-N 0 0 475.477 5.212 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000216031930 569877800 /nfs/dbraw/zinc/87/78/00/569877800.db2.gz WFMIEDXFOXOURC-POKUWCILSA-N 0 0 478.761 9.353 50 30 JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC(C)C)c(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000217898701 569882074 /nfs/dbraw/zinc/88/20/74/569882074.db2.gz SJDOQYDUWCPHAV-CLVGQAISSA-N 0 0 486.520 5.548 50 30 biogenic JKEARN Cc1ccc(-n2c3cc(-c4ccc(C#N)cc4)n(-c4ccc(C)cc4)c3cc2-c2ccc(C#N)cc2)cc1 ZINC000218271996 569883178 /nfs/dbraw/zinc/88/31/78/569883178.db2.gz HPHQNNMHQAIRSX-UHFFFAOYSA-N 0 0 488.594 8.115 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4)n3)sc2C1 ZINC000220951704 569883593 /nfs/dbraw/zinc/88/35/93/569883593.db2.gz HKCNOJAEYXPBMA-AWEZNQCLSA-N 0 0 486.066 5.940 50 30 JKEARN N#CC(c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000223208605 569903524 /nfs/dbraw/zinc/90/35/24/569903524.db2.gz GWOXQKJEDXPRHM-UHFFFAOYSA-N 0 0 463.147 8.476 50 30 JKEARN O=C(Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CC3)C2=O)c2ccccc21)NCc1ccco1 ZINC000223210516 569903622 /nfs/dbraw/zinc/90/36/22/569903622.db2.gz DMWKNELHZRITRR-QKSAGWNYSA-N 0 0 496.592 5.317 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000224685088 569953526 /nfs/dbraw/zinc/95/35/26/569953526.db2.gz NZWBMIPQEFUQQW-ZLNRFVROSA-N 0 0 476.798 5.501 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(Cl)cc1 ZINC000224685135 569953529 /nfs/dbraw/zinc/95/35/29/569953529.db2.gz NZWBMIPQEFUQQW-ZRBLBEILSA-N 0 0 476.798 5.501 50 30 JKEARN O=C1/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)S/C(=N/c2ccccc2)N1C1CCCC1 ZINC000225387036 569994364 /nfs/dbraw/zinc/99/43/64/569994364.db2.gz SHGPGIJXDQTTEH-YMDMOTAHSA-N 0 0 495.623 7.375 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCC3)[C@]12C#N ZINC000226950177 570039397 /nfs/dbraw/zinc/03/93/97/570039397.db2.gz JGXSHQPIXJEUSU-HVCNVCAESA-N 0 0 479.719 5.880 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000227091548 570039858 /nfs/dbraw/zinc/03/98/58/570039858.db2.gz NZWBMIPQEFUQQW-VJBWXMMDSA-N 0 0 476.798 5.501 50 30 JKEARN N#Cc1nc(Cc2cccc3ccccc32)oc1N1CC(c2nc(COc3ccc(Cl)cc3)no2)C1 ZINC000227155418 570040020 /nfs/dbraw/zinc/04/00/20/570040020.db2.gz VEQBJUDLCZDEOH-UHFFFAOYSA-N 0 0 497.942 5.509 50 30 JKEARN O=C(/C=C\c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000229061960 570040411 /nfs/dbraw/zinc/04/04/11/570040411.db2.gz HTYLLRXUMGOQFV-ZFRVNWLHSA-N 0 0 480.822 8.369 50 30 JKEARN C=CCSc1nc2c(c(-c3ccccc3)c1C#N)C[C@@H]1[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C ZINC000229743837 570041171 /nfs/dbraw/zinc/04/11/71/570041171.db2.gz KURWASYTAYGDNT-VXBWAICDSA-N 0 0 482.737 8.345 50 30 biogenic JKEARN CCc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000229906084 570042228 /nfs/dbraw/zinc/04/22/28/570042228.db2.gz VJBUUUDBNPBKAF-RYUVBPIJSA-N 0 0 483.655 5.456 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21 ZINC000230001468 570043434 /nfs/dbraw/zinc/04/34/34/570043434.db2.gz LNXYVRKONSXUKZ-OCJQLBAASA-N 0 0 498.701 6.407 50 30 biogenic JKEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc4ccccc43)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)c(C)c1 ZINC000230203762 570046263 /nfs/dbraw/zinc/04/62/63/570046263.db2.gz HAGQLACILYBALF-CHQNGUEUSA-N 0 0 479.583 6.741 50 30 JKEARN CCc1ccc(C(=O)[C@@H]2[C@H](c3ccc(OC)c(OC)c3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000230207695 570046282 /nfs/dbraw/zinc/04/62/82/570046282.db2.gz UZVJFSJORHKJAZ-AWCRTANDSA-N 0 0 489.575 5.550 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2O)[C@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@H]21 ZINC000230235620 570046307 /nfs/dbraw/zinc/04/63/07/570046307.db2.gz NGOHQJUGCFUSFC-ZGIBFIJWSA-N 0 0 467.528 5.830 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@@H]3C1=O)CCCC2 ZINC000238900214 570047447 /nfs/dbraw/zinc/04/74/47/570047447.db2.gz HZEMEAFFKBPSFH-YTFSRNRJSA-N 0 0 489.984 5.203 50 30 JKEARN Cc1ccccc1[C@@H](C)c1noc(C2CCN(c3oc(-c4cccc5ccccc54)nc3C#N)CC2)n1 ZINC000238950810 570048349 /nfs/dbraw/zinc/04/83/49/570048349.db2.gz ZRDCWWIGIGHNQA-HXUWFJFHSA-N 0 0 489.579 6.594 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccccc3)CC1=O)O2 ZINC000238997198 570048377 /nfs/dbraw/zinc/04/83/77/570048377.db2.gz AAELFPNIHJJWMU-CYRLLPBJSA-N 0 0 478.544 6.013 50 30 JKEARN CC(C)c1nc2ccccc2c(=O)n1N=Cc1cc(Br)ccc1OC(=O)c1ccccc1 ZINC000239121140 570048936 /nfs/dbraw/zinc/04/89/36/570048936.db2.gz JJIVDIAZLPRLAH-UHFFFAOYSA-N 0 0 490.357 5.384 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(Cl)cc1 ZINC000239402550 570051438 /nfs/dbraw/zinc/05/14/38/570051438.db2.gz QTXSMCZLZQMZSZ-VSUDMRMVSA-N 0 0 486.008 5.219 50 30 JKEARN C[C@@H]1CCC[C@@H](C)N1C(=O)C[C@](C#N)(CC(=O)N1[C@H](C)CCC[C@@H]1C)c1nc2ccccc2s1 ZINC000239415396 570051855 /nfs/dbraw/zinc/05/18/55/570051855.db2.gz UJCLWBBFSZLZRJ-KPERKHQZSA-N 0 0 480.678 5.417 50 30 JKEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@]12C[C@@H]1CCCC[C@]1(O)O[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000245240425 570058169 /nfs/dbraw/zinc/05/81/69/570058169.db2.gz RQSSZUNRONENJF-PVXHUSLESA-N 0 0 478.501 5.276 50 30 JKEARN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F ZINC000245253753 570059598 /nfs/dbraw/zinc/05/95/98/570059598.db2.gz MZASFPZPUCODOP-DUCPSUEMSA-N 0 0 462.462 6.419 50 30 JKEARN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccco2)ccc1OC(=O)c1cccc(C)c1 ZINC000245253961 570059618 /nfs/dbraw/zinc/05/96/18/570059618.db2.gz VIHRFSPSFNCUTI-UHFFFAOYSA-N 0 0 493.519 5.465 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@H]1CCCO1 ZINC000245279018 570061315 /nfs/dbraw/zinc/06/13/15/570061315.db2.gz AOLKGHMBDHOWET-BJKOFHAPSA-N 0 0 496.051 5.935 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245280775 570061914 /nfs/dbraw/zinc/06/19/14/570061914.db2.gz SOBKULMCNSWPRB-AZGAKELHSA-N 0 0 479.596 5.420 50 30 JKEARN COc1ccc(/C=C2\C[C@H](C(C)(C)C)C/C(=C/c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000245310351 570063161 /nfs/dbraw/zinc/06/31/61/570063161.db2.gz IKJXCHBPKYXHEG-CLCZTFDOSA-N 0 0 450.575 6.213 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000248244000 570076559 /nfs/dbraw/zinc/07/65/59/570076559.db2.gz KNMYEPDERWVHHX-AQWTWLKTSA-N 0 0 498.966 5.282 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000248244001 570076626 /nfs/dbraw/zinc/07/66/26/570076626.db2.gz KNMYEPDERWVHHX-OSSDZZHWSA-N 0 0 498.966 5.282 50 30 JKEARN CCCCCOc1ccc(/C=C2\C[C@H](CC)C/C(=C/c3ccc(OCCCCC)cc3)C2=O)cc1 ZINC000249773521 570078904 /nfs/dbraw/zinc/07/89/04/570078904.db2.gz BYJRPVRBBTWPDY-VMDBQQDXSA-N 0 0 474.685 8.681 50 30 JKEARN COc1ccc(OC)c(/C=C2\C[C@@H](C(C)(C)C)C/C(=C/c3cc(OC)ccc3OC)C2=O)c1 ZINC000250686479 570079182 /nfs/dbraw/zinc/07/91/82/570079182.db2.gz GYQBVWMBQVVKTJ-HYASPEDXSA-N 0 0 450.575 6.213 50 30 JKEARN Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2cccnc2)C1=O ZINC000252327538 570079906 /nfs/dbraw/zinc/07/99/06/570079906.db2.gz QKGNRCWCYGMIIN-YMTQWUKOSA-N 0 0 470.598 5.031 50 30 JKEARN Clc1cc(Cl)cc(CON=C2CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c1 ZINC000252427932 570080259 /nfs/dbraw/zinc/08/02/59/570080259.db2.gz KYUOOIXRFOHLJR-UHFFFAOYSA-N 0 0 461.392 7.708 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)cc1OCc1ccccc1 ZINC000252429497 570080382 /nfs/dbraw/zinc/08/03/82/570080382.db2.gz VOWSVAKPALKBJF-UHFFFAOYSA-N 0 0 472.614 6.001 50 30 JKEARN CCn1c2ccccc2c2cc(C=NN3C(=S)N=NC3c3ccc(Cl)cc3Cl)ccc21 ZINC000252429480 570080385 /nfs/dbraw/zinc/08/03/85/570080385.db2.gz UEBDADMJDKGHMU-UHFFFAOYSA-N 0 0 466.397 6.551 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O ZINC000252430698 570080394 /nfs/dbraw/zinc/08/03/94/570080394.db2.gz FXBIRHRIYHYRSO-GIPQSLHHSA-N 0 0 460.536 6.471 50 30 JKEARN O=[N+]([O-])c1ccc(C=Nc2ccc(Oc3ccc(N=Cc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000252438318 570080509 /nfs/dbraw/zinc/08/05/09/570080509.db2.gz XPFXAVZTOAXBIC-UHFFFAOYSA-N 0 0 466.453 6.797 50 30 JKEARN COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C(C(C)C)[C@@H](C[C@@H]21)[C@@H]1C(=O)C=C(Cl)C(=O)[C@H]13 ZINC000252441339 570080604 /nfs/dbraw/zinc/08/06/04/570080604.db2.gz RBMXOEUCEBPGAY-DDYMGFTISA-N 0 0 459.026 5.491 50 30 JKEARN Cc1cc(C)c(N=C2S[C@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccccc2)c(C)c1 ZINC000252444381 570080805 /nfs/dbraw/zinc/08/08/05/570080805.db2.gz OACMRXHPHOWZKA-XMMPIXPASA-N 0 0 469.532 6.978 50 30 JKEARN Clc1cccc(C=Nc2ccccc2-c2ccccc2N=Cc2cccc(Cl)c2Cl)c1Cl ZINC000252460774 570081210 /nfs/dbraw/zinc/08/12/10/570081210.db2.gz ICMUZTNHYHZSQO-UHFFFAOYSA-N 0 0 498.240 9.468 50 30 JKEARN COc1ccc(C=Nc2ccc(Oc3ccc(N=Cc4ccc(OC)c(O)c4)cc3)cc2)cc1O ZINC000252460056 570081216 /nfs/dbraw/zinc/08/12/16/570081216.db2.gz BGEFBXLLDHQJDB-UHFFFAOYSA-N 0 0 468.509 6.409 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000252462993 570081466 /nfs/dbraw/zinc/08/14/66/570081466.db2.gz YBEGRPKZHNORRV-UHFFFAOYSA-N 0 0 488.525 5.701 50 30 JKEARN O=C(Oc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccccc1Cl ZINC000252499614 570082262 /nfs/dbraw/zinc/08/22/62/570082262.db2.gz SCUVFDOUXCEAKD-LGJNPRDNSA-N 0 0 468.365 6.782 50 30 JKEARN O=C(N[C@H](Oc1ccc(C=NNc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000252505066 570082366 /nfs/dbraw/zinc/08/23/66/570082366.db2.gz JBTNXVDEWGGLKE-OAQYLSRUSA-N 0 0 462.764 5.638 50 30 JKEARN O=C(N[C@@H](Oc1ccc(C=NNc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000252505065 570082403 /nfs/dbraw/zinc/08/24/03/570082403.db2.gz JBTNXVDEWGGLKE-NRFANRHFSA-N 0 0 462.764 5.638 50 30 JKEARN CCN(CC)c1ccc(/C=C2\SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 ZINC000252589323 570083745 /nfs/dbraw/zinc/08/37/45/570083745.db2.gz AIWVSGHQBSPAEQ-NMSBTPMHSA-N 0 0 455.627 6.958 50 30 JKEARN COC(=O)c1cccc(-c2ccc(/C=C3/SC(=Nc4ccccc4)N(Cc4cccnc4)C3=O)o2)c1 ZINC000252589312 570083800 /nfs/dbraw/zinc/08/38/00/570083800.db2.gz AINTZSNMUJEAJQ-CQQVBEJESA-N 0 0 495.560 5.932 50 30 JKEARN O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)SC(=Nc2ccccc2)N1C1CCCC1 ZINC000252589051 570083810 /nfs/dbraw/zinc/08/38/10/570083810.db2.gz AGMBEZIXDHKPBU-MQIBBLKQSA-N 0 0 472.585 6.951 50 30 JKEARN CCOc1cc(Br)c(Br)c(C=Nc2cc(Cl)ccc2Cl)c1O ZINC000252589071 570083815 /nfs/dbraw/zinc/08/38/15/570083815.db2.gz AGUBZKKIPNJWSJ-UHFFFAOYSA-N 0 0 467.972 6.373 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C/c2ccc(OC3CCCC3)cc2)C(=O)N1c1c(C)cccc1C ZINC000252590149 570083893 /nfs/dbraw/zinc/08/38/93/570083893.db2.gz APTPDGLDOKHQGF-DNZSMIFASA-N 0 0 496.676 8.050 50 30 JKEARN COc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000252589822 570083896 /nfs/dbraw/zinc/08/38/96/570083896.db2.gz ANMOITLKZDTETG-XFUAGYMXSA-N 0 0 484.555 5.649 50 30 JKEARN CCCCOc1ccccc1/C=C1/SC(=Nc2cccc(C)c2)N(c2cccc(C)c2)C1=O ZINC000252590182 570083899 /nfs/dbraw/zinc/08/38/99/570083899.db2.gz AQJQBDIWFWMYQD-OFRCSKJWSA-N 0 0 456.611 7.291 50 30 JKEARN Cc1cc(C)cc(N=C2S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2cc(C)cc(C)c2)c1 ZINC000252591372 570084038 /nfs/dbraw/zinc/08/40/38/570084038.db2.gz BAQQFHAWTUHOGS-ZEMOMRGTSA-N 0 0 496.607 8.128 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3cc(Cl)cc(OC)c3O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252590878 570084066 /nfs/dbraw/zinc/08/40/66/570084066.db2.gz AWKWLEDSRFRPGE-OLZWGXQXSA-N 0 0 493.028 6.988 50 30 JKEARN CCCN1C(=O)/C(=C\c2ccc(Sc3ccccc3)o2)SC1=Nc1ccc(OCC)cc1 ZINC000252591623 570084069 /nfs/dbraw/zinc/08/40/69/570084069.db2.gz BBMMVLMFHLMEDU-FLDUPFSJSA-N 0 0 464.612 6.844 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3ccc(OC)c(Br)c3)C(=O)N2CC)cc1 ZINC000252594999 570084376 /nfs/dbraw/zinc/08/43/76/570084376.db2.gz BWZZYCZNIHZRHE-CUVVSLBBSA-N 0 0 461.381 5.480 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)SC1=Nc1ccc(C)c(C)c1 ZINC000252594799 570084282 /nfs/dbraw/zinc/08/42/82/570084282.db2.gz BUOKJOOJIHMJQB-SNUSUYNMSA-N 0 0 467.594 6.378 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1OC ZINC000252593686 570084290 /nfs/dbraw/zinc/08/42/90/570084290.db2.gz BLWPGHWSQJWEPQ-NSVAZKTRSA-N 0 0 495.966 5.767 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3cccc(SC)c3)N(C)C2=O)ccc1OCc1ccccc1 ZINC000252594513 570084308 /nfs/dbraw/zinc/08/43/08/570084308.db2.gz BSUCMSYGDPCTFP-APZKEAJMSA-N 0 0 476.623 6.230 50 30 JKEARN Cc1ccc(-c2ccc(/C=C3\SC(=Nc4c(C)cccc4C)N(c4ccccc4)C3=O)o2)cc1Cl ZINC000252595515 570084384 /nfs/dbraw/zinc/08/43/84/570084384.db2.gz CBJFPYVQDNTCTD-VBGBYYPASA-N 0 0 499.035 8.334 50 30 JKEARN CCOC(=O)c1ccc(N=Cc2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1 ZINC000252595018 570084390 /nfs/dbraw/zinc/08/43/90/570084390.db2.gz BXIQWZHFIPHGAW-UHFFFAOYSA-N 0 0 486.353 5.934 50 30 JKEARN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000252594809 570084394 /nfs/dbraw/zinc/08/43/94/570084394.db2.gz BUXFVERAOILBGY-GDLZYMKVSA-N 0 0 480.999 7.150 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)SC1=Nc1ccccc1 ZINC000252595534 570084414 /nfs/dbraw/zinc/08/44/14/570084414.db2.gz CBUJROIHBKLIFX-FQGQUVFJSA-N 0 0 459.365 5.256 50 30 JKEARN Cc1ccc2c(c1)/C(=C1\SC(=Nc3c(C)cccc3C)N(c3c(C)cccc3C)C1=O)C(=O)N2 ZINC000252595521 570084418 /nfs/dbraw/zinc/08/44/18/570084418.db2.gz CBNVKSMEESDJHR-NTQLHWBESA-N 0 0 467.594 6.360 50 30 JKEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)SC1=Nc1ccc(/C=C\c2ccccc2)cc1 ZINC000252595564 570084428 /nfs/dbraw/zinc/08/44/28/570084428.db2.gz CCIAAFBFJWSDFB-DICPNEMESA-N 0 0 481.646 7.017 50 30 JKEARN CCOc1ccc(C2=C(C=Nc3ccccc3OC)[C@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000252596020 570084505 /nfs/dbraw/zinc/08/45/05/570084505.db2.gz CFOPAGBUGQATDM-SSEXGKCCSA-N 0 0 461.561 7.432 50 30 JKEARN CCc1ccc(N=C2S/C(=C3\c4cc(CC)ccc4NC3=O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252596315 570084554 /nfs/dbraw/zinc/08/45/54/570084554.db2.gz CIHWFMXKBRCBDE-OBASSNPASA-N 0 0 481.621 6.505 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)N(CC)C2=O)cc1OC 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DDULOECXYBCLBK-UHFFFAOYSA-N 0 0 452.897 7.118 50 30 JKEARN C=CCN1c2ccccc2/C(=C2/SC(=Nc3cc(C)cc(C)c3)N(c3cc(C)cc(C)c3)C2=O)C1=O ZINC000252598750 570084788 /nfs/dbraw/zinc/08/47/88/570084788.db2.gz DDEAPWUXXQVYFL-QTNGVTNOSA-N 0 0 493.632 6.632 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)N2CC)cc1 ZINC000252597946 570084796 /nfs/dbraw/zinc/08/47/96/570084796.db2.gz CWPDXKHJRLYJIK-GUGSDYAWSA-N 0 0 490.585 6.025 50 30 JKEARN COc1cc(Br)c(Br)c(C=Nc2c(O)ccc3ccccc32)c1O ZINC000252598397 570084809 /nfs/dbraw/zinc/08/48/09/570084809.db2.gz CZSUZFRGXHMLER-UHFFFAOYSA-N 0 0 451.114 5.535 50 30 JKEARN COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)SC1=Nc1ccccc1 ZINC000252599443 570084884 /nfs/dbraw/zinc/08/48/84/570084884.db2.gz DJECWNSIPJQXIR-DRIWLZCMSA-N 0 0 497.414 6.268 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(N(CC)CC)cc3OCC)C(=O)N2C)cc1 ZINC000252598926 570084910 /nfs/dbraw/zinc/08/49/10/570084910.db2.gz DEQJALPXGUUJSJ-MLSYBWHESA-N 0 0 481.618 5.342 50 30 JKEARN O=[N+]([O-])c1ccc(-c2ccc(C=Nc3ccc4oc(-c5ccnc(Br)c5)nc4c3)o2)cc1 ZINC000252599780 570084926 /nfs/dbraw/zinc/08/49/26/570084926.db2.gz DLUZMPCDIXJLAK-UHFFFAOYSA-N 0 0 489.285 6.571 50 30 JKEARN CN(C)c1ccc(CC=CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000252599282 570084932 /nfs/dbraw/zinc/08/49/32/570084932.db2.gz DICURMDWJYVPMT-VNKFEMFSSA-N 0 0 450.550 5.536 50 30 JKEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(CC(C)C)C2=O)o1 ZINC000252600528 570084984 /nfs/dbraw/zinc/08/49/84/570084984.db2.gz DSCXRPOZTSGDTE-WPCCGSCNSA-N 0 0 477.542 6.123 50 30 JKEARN O=C(CSc1nc2ccc(N=Cc3ccc(Cl)cc3Cl)cc2s1)Nc1ccccc1F ZINC000252601210 570085004 /nfs/dbraw/zinc/08/50/04/570085004.db2.gz DXVRDTYGZMJSSH-UHFFFAOYSA-N 0 0 490.412 7.224 50 30 JKEARN Clc1ccc(C=Nc2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)c(Cl)c1 ZINC000252600700 570085054 /nfs/dbraw/zinc/08/50/54/570085054.db2.gz DSXWXGIVOXEDKP-KAYWLYCHSA-N 0 0 497.469 8.622 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N2C)cc1 ZINC000252600691 570085061 /nfs/dbraw/zinc/08/50/61/570085061.db2.gz DSUQKRFSNWVINM-OYCLJWPKSA-N 0 0 477.561 5.644 50 30 JKEARN CC(=NOC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc21)c1ccc(C(C)C)cc1 ZINC000252600777 570085077 /nfs/dbraw/zinc/08/50/77/570085077.db2.gz DUSHAGWFCXSCQK-UHFFFAOYSA-N 0 0 466.581 7.393 50 30 JKEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000252601249 570085097 /nfs/dbraw/zinc/08/50/97/570085097.db2.gz DYNLJNXRCHMSJK-GOSISDBHSA-N 0 0 499.942 5.738 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2CC)cc1 ZINC000252601408 570085187 /nfs/dbraw/zinc/08/51/87/570085187.db2.gz DZYSRSIOCYOJBG-UYJNXHFOSA-N 0 0 459.615 6.425 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2ccc3oc(-c4ccc(CC)cc4)nc3c2)c1O ZINC000252601534 570085189 /nfs/dbraw/zinc/08/51/89/570085189.db2.gz FBISQEWGLGAGLS-UHFFFAOYSA-N 0 0 465.347 6.675 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(sc3nc(NN=Cc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000252602456 570085210 /nfs/dbraw/zinc/08/52/10/570085210.db2.gz FIOAYULSOWEPRO-SFHVURJKSA-N 0 0 474.605 6.183 50 30 JKEARN O=C1/C(=C\c2cn(Cc3cccc(F)c3)c3ccccc23)SC(=Nc2ccccc2)N1C1CCCC1 ZINC000252602907 570085211 /nfs/dbraw/zinc/08/52/11/570085211.db2.gz FMAGBMAFZJJKKM-CBXPMEQQSA-N 0 0 495.623 7.375 50 30 JKEARN Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000252603187 570085253 /nfs/dbraw/zinc/08/52/53/570085253.db2.gz FONAZUXSFDASIT-QUUTUTFFSA-N 0 0 495.560 7.280 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2C)cc1 ZINC000252605318 570085541 /nfs/dbraw/zinc/08/55/41/570085541.db2.gz GIFVZEMKDWOJTN-SMQJIGSPSA-N 0 0 459.571 5.423 50 30 JKEARN COc1ccc(N2C(=NC(=S)N(C)C)SC(=Nc3ccccc3)C2=Nc2ccccc2)cc1 ZINC000252606879 570085574 /nfs/dbraw/zinc/08/55/74/570085574.db2.gz GWXBFYOYBZHCNH-UHFFFAOYSA-N 0 0 473.627 5.911 50 30 JKEARN CCN1c2ccccc2S/C1=C\C=C1/SC(=Nc2ccc3sc(C)nc3c2)N(C)C1=O ZINC000252607367 570085595 /nfs/dbraw/zinc/08/55/95/570085595.db2.gz HBNHRXFFZATSEH-BMEJLXPSSA-N 0 0 464.641 6.155 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 ZINC000252607876 570085751 /nfs/dbraw/zinc/08/57/51/570085751.db2.gz HFYQSBYYCBNFJD-NEJLURDOSA-N 0 0 450.541 5.451 50 30 JKEARN CC[C@H](C)c1ccc(OCCOc2ccc(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 ZINC000252607831 570085818 /nfs/dbraw/zinc/08/58/18/570085818.db2.gz HEXQWDVVKUHMFP-QFIPXVFZSA-N 0 0 483.612 6.206 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc(C(C)C)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252608558 570085824 /nfs/dbraw/zinc/08/58/24/570085824.db2.gz HLJLJWRANMPMJP-ZHKVIDFESA-N 0 0 454.639 7.743 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)C(=O)N2C)cc1 ZINC000252609029 570085860 /nfs/dbraw/zinc/08/58/60/570085860.db2.gz HPJMPOIDUHIBAR-SNUSUYNMSA-N 0 0 483.593 5.942 50 30 JKEARN Cc1cccc2c1NC(=O)/C2=C1/SC(=Nc2cccc(C)c2C)N(c2cccc(C)c2C)C1=O ZINC000252609075 570085903 /nfs/dbraw/zinc/08/59/03/570085903.db2.gz HQHSCMNNXRIHIV-PKRSNCMNSA-N 0 0 467.594 6.360 50 30 JKEARN Oc1ccc2ccccc2c1C=Nc1cc(C(F)(F)F)ccc1Oc1ccccc1Cc1ccccc1 ZINC000252608874 570085911 /nfs/dbraw/zinc/08/59/11/570085911.db2.gz HONQIVOTEHMXAO-UHFFFAOYSA-N 0 0 497.516 8.698 50 30 JKEARN Cc1cccc2c1NC(=O)/C2=C1\SC(=Nc2cccc(C)c2C)N(c2cccc(C)c2C)C1=O ZINC000252609073 570085915 /nfs/dbraw/zinc/08/59/15/570085915.db2.gz HQHSCMNNXRIHIV-KIQZHVCMSA-N 0 0 467.594 6.360 50 30 JKEARN Fc1ccc(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1Oc1ccccc1 ZINC000252608872 570085935 /nfs/dbraw/zinc/08/59/35/570085935.db2.gz HONAWJOFZCIJDK-UHFFFAOYSA-N 0 0 467.931 7.875 50 30 JKEARN Clc1ccc(Cn2cc(C=Nc3ccc(N4CCOCC4)cc3)c3ccccc32)c(Cl)c1 ZINC000252609083 570085938 /nfs/dbraw/zinc/08/59/38/570085938.db2.gz HQJMSBMVEZREGN-UHFFFAOYSA-N 0 0 464.396 6.584 50 30 JKEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2F)N1C1CCCCC1 ZINC000252609122 570085942 /nfs/dbraw/zinc/08/59/42/570085942.db2.gz HQNJJCVCBDMQKY-CLFKIUQGSA-N 0 0 465.594 5.599 50 30 JKEARN O=C(CSc1nc2ccc(N=Cc3ccc(Br)cc3)cc2s1)NCc1ccccc1 ZINC000252610829 570085991 /nfs/dbraw/zinc/08/59/91/570085991.db2.gz IDYORZLRFAYVCY-UHFFFAOYSA-N 0 0 496.455 6.218 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Br)c3)o2)SC1=Nc1ccccc1 ZINC000252610488 570086020 /nfs/dbraw/zinc/08/60/20/570086020.db2.gz IBOYNAHOWKMFPE-MJBUPYINSA-N 0 0 487.806 6.986 50 30 JKEARN CCOC(=O)C(=NOC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 ZINC000252610273 570086036 /nfs/dbraw/zinc/08/60/36/570086036.db2.gz HZUYVNWQSAISMN-UHFFFAOYSA-N 0 0 471.582 5.461 50 30 JKEARN COc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)N(C2CCCCC2)C1=O ZINC000252611909 570086121 /nfs/dbraw/zinc/08/61/21/570086121.db2.gz IOHOPVMYQMLXON-XOLKAKTPSA-N 0 0 471.420 6.394 50 30 JKEARN CC(C)(COC(=O)c1ccccc1)N(C#N)C(/C=C\c1ccccc1)=Nc1ccc([N+](=O)[O-])cc1 ZINC000252612215 570086202 /nfs/dbraw/zinc/08/62/02/570086202.db2.gz IQIDNQPCNRLVPI-LKSOZUBZSA-N 0 0 468.513 5.757 50 30 JKEARN CCCCNC(=O)CSc1nc2ccc(N=Cc3c(Cl)cccc3Cl)cc2s1 ZINC000252611917 570086207 /nfs/dbraw/zinc/08/62/07/570086207.db2.gz IOJZNBFQNRPAJJ-UHFFFAOYSA-N 0 0 452.432 6.362 50 30 JKEARN COc1cc(Cl)cc(/C=C2\SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)c1O ZINC000252612479 570086235 /nfs/dbraw/zinc/08/62/35/570086235.db2.gz IUEHLRSOUNXVQW-RXVMHUJQSA-N 0 0 464.974 6.480 50 30 JKEARN CCOC(=O)COc1ccc(/C=C2/SC(=Nc3cc(C)ccc3C)N(CC)C2=O)cc1OCC ZINC000252613261 570086313 /nfs/dbraw/zinc/08/63/13/570086313.db2.gz JAGWEMFFAMTABA-SMQJIGSPSA-N 0 0 482.602 5.268 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2ccc(O)c(OC)c2)C(=O)N1c1ccccc1CC ZINC000252612394 570086321 /nfs/dbraw/zinc/08/63/21/570086321.db2.gz IRVCIOCOWZBKFK-UYJNXHFOSA-N 0 0 458.583 6.334 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccccc4F)c3C)C(=O)N2C)cc1 ZINC000252614668 570086364 /nfs/dbraw/zinc/08/63/64/570086364.db2.gz JLSSTZQUSZFUGI-KFEXUMGBSA-N 0 0 463.534 5.254 50 30 JKEARN CCc1ccc2c(c1)/C(=C1\SC(=Nc3ccccc3C)N(c3ccccc3C)C1=O)C(=O)N2 ZINC000252613418 570086374 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JKEARN Cc1cc(-c2ccc(N=Cc3ccc(Cl)cc3)c(C)c2)ccc1N=Cc1ccc(Cl)cc1 ZINC000252620102 570087012 /nfs/dbraw/zinc/08/70/12/570087012.db2.gz LXLFCMHTDRGUBY-UHFFFAOYSA-N 0 0 457.404 8.778 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3ccc(N(CC)CC)cc3OCC)C(=O)N2CC)cc1 ZINC000252620079 570087039 /nfs/dbraw/zinc/08/70/39/570087039.db2.gz LXBQOQIXIWBFHZ-SIFMURAYSA-N 0 0 467.635 5.954 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccc(N(CC)CC)cc3OCC)C(=O)N2CC)cc1 ZINC000252620078 570087040 /nfs/dbraw/zinc/08/70/40/570087040.db2.gz LXBQOQIXIWBFHZ-DNKROPNVSA-N 0 0 467.635 5.954 50 30 JKEARN COc1ccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000252619383 570087061 /nfs/dbraw/zinc/08/70/61/570087061.db2.gz LOGUFIYSCGMDJR-MUBJZNLVSA-N 0 0 472.610 6.746 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000252620303 570087159 /nfs/dbraw/zinc/08/71/59/570087159.db2.gz MBMFFXNFAAVKQV-MTTLQMSQSA-N 0 0 487.021 6.326 50 30 JKEARN Cc1ccc(N=Cc2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)cc1C 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457.404 8.778 50 30 JKEARN CCOC(=O)c1c(N=Cc2cc(OC)ccc2O)sc(C)c1-c1ccc2cc(OC)ccc2c1 ZINC000252620811 570087313 /nfs/dbraw/zinc/08/73/13/570087313.db2.gz MMLLKHNBRPWKON-UHFFFAOYSA-N 0 0 475.566 6.527 50 30 JKEARN Cc1cc(N=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c(C)cc1I ZINC000252621168 570087314 /nfs/dbraw/zinc/08/73/14/570087314.db2.gz MUGXZQIBSAOAHW-UHFFFAOYSA-N 0 0 480.689 6.480 50 30 JKEARN O=C(Nc1ccccc1)c1c(N=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 ZINC000252621935 570087387 /nfs/dbraw/zinc/08/73/87/570087387.db2.gz NKLOFLIGCVULDF-UHFFFAOYSA-N 0 0 490.585 5.375 50 30 JKEARN Cc1cc(N=Cc2cc(Br)ccc2O)ccc1N=Cc1cc(Br)ccc1O ZINC000252622044 570087440 /nfs/dbraw/zinc/08/74/40/570087440.db2.gz NNLCCQSMEVMOAF-UHFFFAOYSA-N 0 0 488.179 6.432 50 30 JKEARN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(Br)cc1 ZINC000252622075 570087579 /nfs/dbraw/zinc/08/75/79/570087579.db2.gz NOBWNHPDKWDQJK-CPRINYKCSA-N 0 0 488.432 5.618 50 30 JKEARN Cc1ccccc1N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3C)o2)C(=O)N1c1ccccc1C 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JKEARN CN1c2cc(Cl)ccc2S/C1=C1/SC(=Nc2ccc(Cl)cc2)N(Cc2ccccc2)C1=O ZINC000252624801 570088051 /nfs/dbraw/zinc/08/80/51/570088051.db2.gz PVLGXTXSRUZSGY-JGCOIZLQSA-N 0 0 498.460 7.168 50 30 JKEARN COc1ccc(N=C2c3c(C)nn(-c4ccccn4)c3CCC2=CNc2ccc(OC)cc2)cc1 ZINC000252624506 570088072 /nfs/dbraw/zinc/08/80/72/570088072.db2.gz PPEZXGPJMKIDJW-GDHHBRMHSA-N 0 0 465.557 5.656 50 30 JKEARN O=C(Oc1ccc(F)cc1)c1ccc(C=Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 ZINC000252624338 570088082 /nfs/dbraw/zinc/08/80/82/570088082.db2.gz PLVWHDUUTSOZCD-UHFFFAOYSA-N 0 0 463.464 6.569 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3ccc(O)c(O)c3O)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252625200 570088145 /nfs/dbraw/zinc/08/81/45/570088145.db2.gz QFDDNNGBIXCENX-DMAISDEYSA-N 0 0 460.555 5.846 50 30 JKEARN CCOc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000252625442 570088284 /nfs/dbraw/zinc/08/82/84/570088284.db2.gz QJYVLNAAONPMAC-UHFFFAOYSA-N 0 0 493.412 5.592 50 30 JKEARN CC(=CN=Nc1nc(NCc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1)Cc1ccccc1 ZINC000252625546 570088287 /nfs/dbraw/zinc/08/82/87/570088287.db2.gz QMJSRBFBIAIWFJ-BCXMZQODSA-N 0 0 480.532 5.637 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252625570 570088292 /nfs/dbraw/zinc/08/82/92/570088292.db2.gz QMVTXAMSRGKRPQ-HXUWFJFHSA-N 0 0 457.983 5.193 50 30 JKEARN O=C1/C(=C\c2ccc(F)cc2F)SC(=Nc2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 ZINC000252625409 570088317 /nfs/dbraw/zinc/08/83/17/570088317.db2.gz QJKHADUKBFNNNX-QKMRPPLHSA-N 0 0 480.448 5.231 50 30 JKEARN Cc1cccc(C)c1NC(=O)CSc1nc2ccc(N=Cc3c(F)cccc3Cl)cc2s1 ZINC000252625506 570088319 /nfs/dbraw/zinc/08/83/19/570088319.db2.gz QLMQREHKWQUUIE-UHFFFAOYSA-N 0 0 484.021 7.187 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 ZINC000252625874 570088358 /nfs/dbraw/zinc/08/83/58/570088358.db2.gz QRECPYKRXRNFJZ-VGPZIHQOSA-N 0 0 464.568 5.841 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252625860 570088361 /nfs/dbraw/zinc/08/83/61/570088361.db2.gz QQRSPEJGVYOZBP-KSVGNYRWSA-N 0 0 488.609 6.343 50 30 JKEARN Cc1ccc(N=C(C(=Nc2ccc(C)cc2)N(C)c2ccc(C)cc2)N(C)c2ccc(C)cc2)cc1 ZINC000252626031 570088414 /nfs/dbraw/zinc/08/84/14/570088414.db2.gz QUSRVNQNILETDC-UHFFFAOYSA-N 0 0 474.652 7.953 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3cc(OC)c(O)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252625859 570088465 /nfs/dbraw/zinc/08/84/65/570088465.db2.gz QQRSPEJGVYOZBP-JWMGBEPHSA-N 0 0 488.609 6.343 50 30 JKEARN CCOC(=O)c1ccc(N=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000252625990 570088467 /nfs/dbraw/zinc/08/84/67/570088467.db2.gz QTOHODYZEKWKHQ-UHFFFAOYSA-N 0 0 452.304 5.596 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)SC1=Nc1ccccc1Br ZINC000252626606 570088521 /nfs/dbraw/zinc/08/85/21/570088521.db2.gz RBYXFIHYTDTOKD-KRWDZBQOSA-N 0 0 480.815 5.391 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3ccc(Br)s3)SC2=Nc2ccccc2)cc1 ZINC000252626914 570088538 /nfs/dbraw/zinc/08/85/38/570088538.db2.gz RIGRQSCLHRKCEN-GIFQUSADSA-N 0 0 485.428 6.323 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252627261 570088661 /nfs/dbraw/zinc/08/86/61/570088661.db2.gz RQAOYTLAJIFOHL-DNKROPNVSA-N 0 0 467.506 6.663 50 30 JKEARN CC(N=Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c(F)c(F)c(F)c(F)c1F ZINC000252627859 570088752 /nfs/dbraw/zinc/08/87/52/570088752.db2.gz SCYDCCUZPVFAJF-UHFFFAOYSA-N 0 0 455.390 5.737 50 30 JKEARN CCOc1cc(Br)c(Br)c(C=Nc2cccc(C(F)(F)F)c2)c1O ZINC000252628129 570088762 /nfs/dbraw/zinc/08/87/62/570088762.db2.gz SIPXRIJMUUJNGD-UHFFFAOYSA-N 0 0 467.079 6.085 50 30 JKEARN CCc1ccc(N=C2S/C(=C3\C(=O)Nc4ccc(F)cc43)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252627945 570088799 /nfs/dbraw/zinc/08/87/99/570088799.db2.gz SERQHDQBGMJKLW-WDPJASKWSA-N 0 0 471.557 6.081 50 30 JKEARN CCCCCCCn1c2ccccc2nc1N=Cc1c2c(cc(C(C)(C)C)c1O)oc1c2CCCC1 ZINC000252627944 570088809 /nfs/dbraw/zinc/08/88/09/570088809.db2.gz SERIRDGCAPIVKX-UHFFFAOYSA-N 0 0 485.672 8.385 50 30 JKEARN CCOCCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3C)o2)SC1=Nc1ccccc1 ZINC000252628418 570088971 /nfs/dbraw/zinc/08/89/71/570088971.db2.gz SPSCROAVKGKBKG-FABJILDNSA-N 0 0 466.990 6.549 50 30 JKEARN CCOCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)SC1=Nc1ccccc1 ZINC000252628419 570088976 /nfs/dbraw/zinc/08/89/76/570088976.db2.gz SPSCROAVKGKBKG-WNOHRPASSA-N 0 0 466.990 6.549 50 30 JKEARN Cc1ccc2oc(-c3ccc(Br)c(N=Cc4ccc(Br)cc4)c3)nc2c1 ZINC000252628369 570088979 /nfs/dbraw/zinc/08/89/79/570088979.db2.gz SOMHYRJNDCNZOX-UHFFFAOYSA-N 0 0 470.164 7.079 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NCc3c4ccccc4cc4ccccc43)nc(Nc3ccc(C)cc3)n2)n1 ZINC000252628992 570089088 /nfs/dbraw/zinc/08/90/88/570089088.db2.gz TWOHMAVMJPZSMK-UHFFFAOYSA-N 0 0 498.594 6.479 50 30 JKEARN Oc1ccc2ccccc2c1C=Nc1cc(C(F)(F)F)ccc1Oc1ccccc1-c1ccccc1 ZINC000252629548 570089133 /nfs/dbraw/zinc/08/91/33/570089133.db2.gz UIUWTRXXCNBYSH-UHFFFAOYSA-N 0 0 483.489 8.774 50 30 JKEARN COc1ccc(-c2nc3cc(N=Cc4c(O)cc(C)c(Cl)c4C)ccc3o2)cc1Br ZINC000252629873 570089171 /nfs/dbraw/zinc/08/91/71/570089171.db2.gz UPEKROBWTIFBBJ-UHFFFAOYSA-N 0 0 485.765 6.992 50 30 JKEARN Clc1ccc2nc(N=NCc3cc4c(cc3Br)OCCO4)nc(-c3ccccc3)c2c1 ZINC000252630315 570089236 /nfs/dbraw/zinc/08/92/36/570089236.db2.gz UZGPSEDBPLCYPV-UHFFFAOYSA-N 0 0 495.764 5.930 50 30 JKEARN CCc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(C(=O)OC)cc4)N(C)C3=O)c2C)cc1 ZINC000252630195 570089247 /nfs/dbraw/zinc/08/92/47/570089247.db2.gz UWTZEONMLBNEPQ-CLHPWSKPSA-N 0 0 473.598 5.677 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)SC1=Nc1ccccc1Br ZINC000252630206 570089276 /nfs/dbraw/zinc/08/92/76/570089276.db2.gz UWZQLHCMEDQFIY-LJQANCHMSA-N 0 0 472.408 5.212 50 30 JKEARN CCc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(C(=O)OC)cc4)N(C)C3=O)c2C)cc1 ZINC000252630196 570089288 /nfs/dbraw/zinc/08/92/88/570089288.db2.gz UWTZEONMLBNEPQ-ZCDVQNCZSA-N 0 0 473.598 5.677 50 30 JKEARN CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252630456 570089304 /nfs/dbraw/zinc/08/93/04/570089304.db2.gz VAAXNBRXBWQGAU-HRCCQFLKSA-N 0 0 472.566 5.676 50 30 JKEARN Cc1ccc2nc(-c3ccc(C)c(N=Cc4ccc(-c5ccc(Br)cc5)o4)c3)oc2c1 ZINC000252630864 570089345 /nfs/dbraw/zinc/08/93/45/570089345.db2.gz VFDOVEVADDYTFP-UHFFFAOYSA-N 0 0 471.354 7.885 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2ccc(SC)cc2)C(=O)N1c1ccccc1CC ZINC000252631785 570089380 /nfs/dbraw/zinc/08/93/80/570089380.db2.gz VMHFJHGYELXQGF-SBEYKLCGSA-N 0 0 458.652 7.342 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3ccsc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl ZINC000252631990 570089410 /nfs/dbraw/zinc/08/94/10/570089410.db2.gz VNTLREZGJMEABG-CCSJHGLOSA-N 0 0 459.423 7.480 50 30 JKEARN Cc1cccc(N=C2S/C(=C/c3cc(O)ccc3Br)C(=O)N2c2cccc(C)c2)c1 ZINC000252633169 570089506 /nfs/dbraw/zinc/08/95/06/570089506.db2.gz WAWFLPIWEILARW-IGUOQJQCSA-N 0 0 479.399 6.580 50 30 JKEARN Brc1ccc(C=Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1 ZINC000252633611 570089644 /nfs/dbraw/zinc/08/96/44/570089644.db2.gz WEWBFIIQUCJXRY-UHFFFAOYSA-N 0 0 456.137 6.770 50 30 JKEARN CN1C(=NC(=O)Oc2ccccc2)[C@H](c2ccccc2Cl)N(C)[C@H]1c1ccccc1Cl ZINC000252633502 570089646 /nfs/dbraw/zinc/08/96/46/570089646.db2.gz WDXLIGQMAWBRFV-JTHBVZDNSA-N 0 0 454.357 6.208 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)N1c1c(C)cccc1C ZINC000252634180 570089714 /nfs/dbraw/zinc/08/97/14/570089714.db2.gz WKUGQXVRLCPAQR-CDVLIYDQSA-N 0 0 491.012 7.111 50 30 JKEARN COc1ccccc1-c1nc2cc(N=Cc3cc(Br)cc(OC)c3O)ccc2o1 ZINC000252634437 570089718 /nfs/dbraw/zinc/08/97/18/570089718.db2.gz WNRYRHOCAQQQPQ-UHFFFAOYSA-N 0 0 453.292 5.731 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C)ccc2C)SC1=Nc1ccccc1Br ZINC000252634838 570089734 /nfs/dbraw/zinc/08/97/34/570089734.db2.gz WRSHVMKBMGUZPV-LJQANCHMSA-N 0 0 472.408 5.212 50 30 JKEARN COc1ccc(-c2nc3cc(N=C/C=C/c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1Br ZINC000252634871 570089738 /nfs/dbraw/zinc/08/97/38/570089738.db2.gz WSJUOVHSJFDMKJ-VVZHITDXSA-N 0 0 478.302 6.590 50 30 JKEARN COc1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccccc4)N(CC(C)C)C3=O)c2C)cc1 ZINC000252635778 570089838 /nfs/dbraw/zinc/08/98/38/570089838.db2.gz XAYNFWLTOMSPIB-FOQODDTFSA-N 0 0 459.615 6.363 50 30 JKEARN O=C(C=Cc1ccc(Br)cc1)Oc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000252635900 570089898 /nfs/dbraw/zinc/08/98/98/570089898.db2.gz XBKIGYNCQTUPRO-GPMQGLMRSA-N 0 0 466.291 5.422 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252635495 570089910 /nfs/dbraw/zinc/08/99/10/570089910.db2.gz WXEXEIMDEOZTEZ-FOQODDTFSA-N 0 0 456.567 6.349 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)SC1=Nc1ccc(C)c(C)c1 ZINC000252637995 570090069 /nfs/dbraw/zinc/09/00/69/570090069.db2.gz XYEVOKXWXJWVIF-FQEVSTJZSA-N 0 0 457.983 5.112 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2ccc(NC(=O)c3cccc(C)c3)cc2)c1O ZINC000252638263 570090255 /nfs/dbraw/zinc/09/02/55/570090255.db2.gz YAPZGEPYISVODE-UHFFFAOYSA-N 0 0 453.336 5.865 50 30 JKEARN CCn1c2ccccc2c2cc(N=C3S[C@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3CC)ccc21 ZINC000252639864 570090322 /nfs/dbraw/zinc/09/03/22/570090322.db2.gz YOIRBSIMUCXZPT-AREMUKBSSA-N 0 0 498.652 6.411 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252639546 570090330 /nfs/dbraw/zinc/09/03/30/570090330.db2.gz YLPIGZZUDFMXMS-SNUSUYNMSA-N 0 0 499.592 5.778 50 30 JKEARN CCCCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)SC1=Nc1ccccc1 ZINC000252639867 570090346 /nfs/dbraw/zinc/09/03/46/570090346.db2.gz YOJJRJAKTOBJOC-BLWVTCSASA-N 0 0 479.649 7.402 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C(=Nc3ccc(F)cc3)S2)cc1 ZINC000252640778 570090390 /nfs/dbraw/zinc/09/03/90/570090390.db2.gz YXIPIWUNKAIHBQ-QHCPKHFHSA-N 0 0 477.561 5.037 50 30 JKEARN CCOc1ccc(/C=C2/SC(=Nc3ccccc3CC)N(C3CCCCC3)C2=O)c2ccccc12 ZINC000252641587 570090429 /nfs/dbraw/zinc/09/04/29/570090429.db2.gz ZFFGUDOEOHNKSC-AGRQLMOJSA-N 0 0 484.665 7.738 50 30 JKEARN CCCN1C(=O)/C(=C\c2cc(Br)cc(OCC)c2O)SC1=Nc1ccc(OC)cc1 ZINC000252640874 570090433 /nfs/dbraw/zinc/09/04/33/570090433.db2.gz YXVLWLVMPSKNBO-VLTWACRQSA-N 0 0 491.407 5.576 50 30 JKEARN COC(=O)c1cccc(N=Cc2cc(C)n(-c3ccc(I)c(C)c3)c2C)c1 ZINC000252641487 570090436 /nfs/dbraw/zinc/09/04/36/570090436.db2.gz ZDEATWPWEBYMPK-UHFFFAOYSA-N 0 0 472.326 5.544 50 30 JKEARN COc1cc(C=Nc2sc3c(c2C#N)CCCC3)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000252641361 570090468 /nfs/dbraw/zinc/09/04/68/570090468.db2.gz ZCVAMYLZPOEFCP-UHFFFAOYSA-N 0 0 486.927 6.409 50 30 JKEARN CC(C)[C@H]1CC[C@@]2(C#N)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)C[C@@H](C)C(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000252641584 570090470 /nfs/dbraw/zinc/09/04/70/570090470.db2.gz ZFEOXZZUGSBRCR-UVVNSNGQSA-N 0 0 451.739 8.063 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3ccc(OCC#N)c(OCC)c3)C(=O)N2CC)cc1 ZINC000252642320 570090531 /nfs/dbraw/zinc/09/05/31/570090531.db2.gz ZLACVJWGZYEKGO-DMEHKQLVSA-N 0 0 451.548 5.010 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3cccc(C)c3)N(c3cccc(C)c3)C2=O)cc(OC)c1OC ZINC000252641871 570090552 /nfs/dbraw/zinc/09/05/52/570090552.db2.gz ZHGLLDAXBIHKEM-CLHPWSKPSA-N 0 0 474.582 6.138 50 30 JKEARN CCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)SC1=Nc1ccc(OCC)cc1 ZINC000252642072 570090556 /nfs/dbraw/zinc/09/05/56/570090556.db2.gz ZJQBRSVDOQCSKV-ZQWONFHDSA-N 0 0 489.641 6.515 50 30 JKEARN COc1cc(OC)c(/C=C2\SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)c(OC)c1 ZINC000252643111 570090627 /nfs/dbraw/zinc/09/06/27/570090627.db2.gz ZSKMEVKTGWJEDT-IXQMQDOZSA-N 0 0 474.582 6.138 50 30 JKEARN CCCN1c2ccccc2/C(=C2\SC(=Nc3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)C1=O ZINC000252643859 570090665 /nfs/dbraw/zinc/09/06/65/570090665.db2.gz ZXXSKWLENKWILK-AWJPBTQFSA-N 0 0 495.648 6.747 50 30 JKEARN CCOC(=O)c1c(-c2ccc(C)cc2C)csc1N=Cc1c2c(ccc1O)oc1c2CCCC1 ZINC000252643292 570090690 /nfs/dbraw/zinc/09/06/90/570090690.db2.gz ZTWMMNISFPNCHJ-UHFFFAOYSA-N 0 0 473.594 7.290 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1O ZINC000252642753 570090698 /nfs/dbraw/zinc/09/06/98/570090698.db2.gz ZPKQUFBNSRBTOV-UHFFFAOYSA-N 0 0 453.292 5.818 50 30 JKEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000252643854 570090719 /nfs/dbraw/zinc/09/07/19/570090719.db2.gz ZXVATUGGXIRBMC-KRWDZBQOSA-N 0 0 485.915 5.348 50 30 JKEARN C=CCn1c(-c2ccc(Cl)c(Cl)c2)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000252667454 570091147 /nfs/dbraw/zinc/09/11/47/570091147.db2.gz DDMDGEHWESDFMT-UHFFFAOYSA-N 0 0 471.413 5.740 50 30 JKEARN COc1cccc2cc(C(=O)Nc3cccc(C)c3)c(=Nc3sc4c(c3C#N)CCCC4)oc21 ZINC000252675472 570093302 /nfs/dbraw/zinc/09/33/02/570093302.db2.gz UCJNQWHTWINOMF-UHFFFAOYSA-N 0 0 469.566 6.047 50 30 JKEARN CC(N=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1)c1c(O)ccc2ccccc21 ZINC000252678926 570094161 /nfs/dbraw/zinc/09/41/61/570094161.db2.gz HSVWVJCZRWETLY-UHFFFAOYSA-N 0 0 483.369 6.754 50 30 JKEARN CC(C)(C)[C@@H]1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1 ZINC000253390400 570095760 /nfs/dbraw/zinc/09/57/60/570095760.db2.gz VMYVRLNQFNSHSX-XITMRUMQSA-N 0 0 468.251 8.792 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1 ZINC000253394398 570095902 /nfs/dbraw/zinc/09/59/02/570095902.db2.gz ACJZIPGOORNNMH-AREMUKBSSA-N 0 0 496.603 7.640 50 30 biogenic JKEARN O=C1c2ccc3c(c2O/C1=C\c1ccco1)[C@@H](c1ccccc1OCc1ccccn1)CC(=O)O3 ZINC000253399134 570096297 /nfs/dbraw/zinc/09/62/97/570096297.db2.gz CPJDSMKANXTIIJ-ZPZBNPFISA-N 0 0 465.461 5.311 50 30 biogenic JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253407012 570097181 /nfs/dbraw/zinc/09/71/81/570097181.db2.gz JLJVRARKGQUSCN-XGFHMTJNSA-N 0 0 475.500 5.663 50 30 biogenic JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c2ccccc21 ZINC000253412164 570097840 /nfs/dbraw/zinc/09/78/40/570097840.db2.gz QBNVVRYVRKNEJF-YGEAHLNXSA-N 0 0 489.483 5.342 50 30 biogenic JKEARN CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1 ZINC000253412816 570098075 /nfs/dbraw/zinc/09/80/75/570098075.db2.gz SDDBOXMUCJMOPH-MVOIGYSNSA-N 0 0 486.564 7.076 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnc5ccccc53)CC(=O)O4)C2=O)cc1O ZINC000253412877 570098080 /nfs/dbraw/zinc/09/80/80/570098080.db2.gz SJBUJXPYPGGORF-RIMPEIONSA-N 0 0 465.461 5.006 50 30 biogenic JKEARN COc1cc(/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)ccc1OC(F)F ZINC000253497807 570100446 /nfs/dbraw/zinc/10/04/46/570100446.db2.gz CCKNOAYOJLVIGT-VMJSIRRXSA-N 0 0 474.588 6.263 50 30 JKEARN CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O ZINC000253498129 570100537 /nfs/dbraw/zinc/10/05/37/570100537.db2.gz SHGJAPHTPAAVEC-PAKXHTBSSA-N 0 0 453.667 5.214 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253498665 570100595 /nfs/dbraw/zinc/10/05/95/570100595.db2.gz JONQQBBGRRVNNS-OGKOPXPSSA-N 0 0 466.622 5.436 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253498749 570100741 /nfs/dbraw/zinc/10/07/41/570100741.db2.gz PNDHMMQVMNVWPV-FMQZKRLLSA-N 0 0 484.765 7.568 50 30 biogenic JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@]4(C)CC[C@H]32)C1 ZINC000253499223 570100864 /nfs/dbraw/zinc/10/08/64/570100864.db2.gz QTCHKJHHOXJVTN-BUFBLCMESA-N 0 0 463.574 6.052 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253499602 570100999 /nfs/dbraw/zinc/10/09/99/570100999.db2.gz LCYUMJIXWCZITH-DERDYKEJSA-N 0 0 468.726 7.934 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253499600 570101012 /nfs/dbraw/zinc/10/10/12/570101012.db2.gz LCYUMJIXWCZITH-CTUKBMBUSA-N 0 0 468.726 7.934 50 30 biogenic JKEARN CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O ZINC000253499583 570101021 /nfs/dbraw/zinc/10/10/21/570101021.db2.gz KESBUZBXJMXUNA-HSVFXPRASA-N 0 0 495.704 5.785 50 30 biogenic JKEARN CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@@H]54)[C@@H]3CC[C@H]2C1 ZINC000253499878 570101039 /nfs/dbraw/zinc/10/10/39/570101039.db2.gz QLMCYKSYVNYOKN-YANZGTNESA-N 0 0 484.677 5.854 50 30 biogenic JKEARN C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Br)c1)C2=O ZINC000253499681 570101119 /nfs/dbraw/zinc/10/11/19/570101119.db2.gz PNKGRZGCYRYABN-YYTKOELOSA-N 0 0 455.436 6.335 50 30 biogenic JKEARN C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Br)cc1)C2=O ZINC000253499725 570101131 /nfs/dbraw/zinc/10/11/31/570101131.db2.gz USYILRBKYRYHRW-ZODQXYEFSA-N 0 0 455.436 6.335 50 30 biogenic JKEARN CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253507437 570102680 /nfs/dbraw/zinc/10/26/80/570102680.db2.gz XFJLKJQWWVLROM-HISDBYHPSA-N 0 0 488.625 5.329 50 30 biogenic JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253508503 570102683 /nfs/dbraw/zinc/10/26/83/570102683.db2.gz QCXNNNINRUAKEF-LPGPSNBQSA-N 0 0 470.657 6.375 50 30 JKEARN CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000253507440 570102684 /nfs/dbraw/zinc/10/26/84/570102684.db2.gz XFJLKJQWWVLROM-OPDBOCPVSA-N 0 0 488.625 5.329 50 30 biogenic JKEARN COc1cc(/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)cc2c1OCO2 ZINC000253528735 570102773 /nfs/dbraw/zinc/10/27/73/570102773.db2.gz OEXWBCUJBIXUNV-UPGHJUBTSA-N 0 0 452.591 5.390 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000253530646 570102947 /nfs/dbraw/zinc/10/29/47/570102947.db2.gz OSJWUPILPXIQLP-HXIPOALPSA-N 0 0 497.764 8.036 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000253530652 570102994 /nfs/dbraw/zinc/10/29/94/570102994.db2.gz OSJWUPILPXIQLP-QBNHWJPLSA-N 0 0 497.764 8.036 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253533339 570103329 /nfs/dbraw/zinc/10/33/29/570103329.db2.gz ILBQPUONEWYHNJ-QBBPNXHKSA-N 0 0 456.652 5.061 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@](O)(C(C)(C)O)C[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253610368 570104583 /nfs/dbraw/zinc/10/45/83/570104583.db2.gz HFXIUQXSRMWQMD-ZROWTGGZSA-N 0 0 456.755 7.530 50 30 JKEARN C=C(C)[C@@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@](O)(C(C)(C)O)C[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253610365 570104638 /nfs/dbraw/zinc/10/46/38/570104638.db2.gz HFXIUQXSRMWQMD-CDYYOQDWSA-N 0 0 456.755 7.530 50 30 JKEARN COc1ccc(N=C2S/C(=C/c3ccc(Cl)cc3)C(=O)N2C[C@H](c2ccccc2)[NH+](C)C)cc1 ZINC000254304909 570105549 /nfs/dbraw/zinc/10/55/49/570105549.db2.gz DXICONBHDIVFPD-NVFAMIHESA-N 0 0 492.044 6.256 50 30 JKEARN CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)CCC[C@@H]5[C@H]4CC[C@H]3C2)cc1 ZINC000254304435 570105588 /nfs/dbraw/zinc/10/55/88/570105588.db2.gz XLJAYIUDMNKNJE-PWKDOZMESA-N 0 0 472.735 7.491 50 30 JKEARN Oc1ccc(Br)cc1C=Nc1ccccc1N=Cc1cc(Br)ccc1O ZINC000254516581 570105973 /nfs/dbraw/zinc/10/59/73/570105973.db2.gz XLPKAUDSAPXLJO-UHFFFAOYSA-N 0 0 474.152 6.124 50 30 JKEARN COc1cc(C=NN=Cc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1 ZINC000254730132 570106170 /nfs/dbraw/zinc/10/61/70/570106170.db2.gz NIXVYGKEZUHDCD-UHFFFAOYSA-N 0 0 480.564 6.315 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1 ZINC000257347923 570152289 /nfs/dbraw/zinc/15/22/89/570152289.db2.gz ZEXMJPXGJRWQQK-CKQZUEIXSA-N 0 0 454.695 7.113 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@]432)C1 ZINC000257348225 570152330 /nfs/dbraw/zinc/15/23/30/570152330.db2.gz CLDBIVHADHSZEF-DDLRHHGXSA-N 0 0 458.727 7.417 50 30 JKEARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@@H]3CC[C@]21C ZINC000257347966 570152358 /nfs/dbraw/zinc/15/23/58/570152358.db2.gz AAJXVQUPOZZQLH-BTVXRQQHSA-N 0 0 458.727 7.369 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@]432)C1 ZINC000257348226 570152372 /nfs/dbraw/zinc/15/23/72/570152372.db2.gz CLDBIVHADHSZEF-GGLBLXGMSA-N 0 0 458.727 7.417 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@H]3CC[C@]21C ZINC000257348262 570152431 /nfs/dbraw/zinc/15/24/31/570152431.db2.gz CZSQDAUGKJEDCI-OGFJAJPUSA-N 0 0 474.773 9.370 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 ZINC000257348334 570152465 /nfs/dbraw/zinc/15/24/65/570152465.db2.gz DMNDLQZFHWQVAZ-CRFVDNHMSA-N 0 0 454.695 7.305 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257348563 570152527 /nfs/dbraw/zinc/15/25/27/570152527.db2.gz GZAQNXZLFPMULH-FPNSHKDBSA-N 0 0 482.771 6.567 50 30 JKEARN C#C[C@]1(OC(=O)c2ccccc2)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257349174 570152764 /nfs/dbraw/zinc/15/27/64/570152764.db2.gz MCXKVILHTHXERY-QCXFZKAVSA-N 0 0 460.614 6.110 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000257349322 570152830 /nfs/dbraw/zinc/15/28/30/570152830.db2.gz NKKMYYCCSWYINI-HHADIKCTSA-N 0 0 464.734 8.963 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257349321 570152842 /nfs/dbraw/zinc/15/28/42/570152842.db2.gz NKKMYYCCSWYINI-AUDSVVFVSA-N 0 0 464.734 8.963 50 30 JKEARN COc1ccc2c(c1)CC[C@H]1[C@H]3CC/C(=N\NS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CC[C@H]21 ZINC000257356147 570153497 /nfs/dbraw/zinc/15/34/97/570153497.db2.gz GGYOQFAMINOJBE-BITWGWLASA-N 0 0 452.620 5.194 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]34C)[C@@H]12 ZINC000257357450 570153607 /nfs/dbraw/zinc/15/36/07/570153607.db2.gz ODSSDTBFHAYYMD-JOFCBWFHSA-N 0 0 468.766 8.596 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1 ZINC000257359243 570153798 /nfs/dbraw/zinc/15/37/98/570153798.db2.gz ZEXMJPXGJRWQQK-AXSVVMTNSA-N 0 0 454.695 7.113 50 30 JKEARN COc1ccccc1C=C1Oc2c(ccc3c2[C@@H](c2cc4ccccc4[nH]c2=O)CC(=O)O3)C1=O ZINC000263584815 570170728 /nfs/dbraw/zinc/17/07/28/570170728.db2.gz BBQXKYBYDNBVFM-VLZFXTDASA-N 0 0 465.461 5.006 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(C(=O)OC)cc1)C3=O ZINC000263585780 570171351 /nfs/dbraw/zinc/17/13/51/570171351.db2.gz MINZMELQWXOSHR-QERUCQRHSA-N 0 0 496.515 5.485 50 30 biogenic JKEARN COc1ccc(C=C2Oc3c(ccc4c3[C@H](c3cc5cccc(C)c5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000263586508 570171755 /nfs/dbraw/zinc/17/17/55/570171755.db2.gz VCDZUPMAMINQTM-BIFQTZPZSA-N 0 0 479.488 5.315 50 30 biogenic JKEARN Cc1ccccc1C[NH+]1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000328578938 570179019 /nfs/dbraw/zinc/17/90/19/570179019.db2.gz ADDGPGXTVAAPAS-UHFFFAOYSA-N 0 0 470.569 5.157 50 30 JKEARN Cc1cccc(C[NH+]2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C(=O)[O-])CC2)c1 ZINC000328579057 570179037 /nfs/dbraw/zinc/17/90/37/570179037.db2.gz LZIUEQAGWKJAKQ-UHFFFAOYSA-N 0 0 470.569 5.157 50 30 JKEARN CCN1c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)F)cc2N(CC)/C1=C\C=Nc1ccccc1 ZINC000334158901 570184414 /nfs/dbraw/zinc/18/44/14/570184414.db2.gz LKMDQMXHXRNRQR-KBSBELTMSA-N 0 0 499.455 6.289 50 30 JKEARN CCOc1cc(/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)ccc1OC(F)F ZINC000390834894 570185477 /nfs/dbraw/zinc/18/54/77/570185477.db2.gz NNDOJWXGHLNWCJ-IKTHPKNISA-N 0 0 486.599 6.573 50 30 JKEARN COc1ccc(/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000016157469 125218470 /nfs/dbraw/zinc/21/84/70/125218470.db2.gz CBBCNDPZNFMWTD-GTZNUUOLSA-N 0 0 459.527 5.276 50 30 JKEARN CCN(CC)c1ccc(/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OC)c1 ZINC000033097097 127072275 /nfs/dbraw/zinc/07/22/75/127072275.db2.gz XUMOLJKZLHEYNC-IFSURCIMSA-N 0 0 485.653 6.214 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000033375525 127309153 /nfs/dbraw/zinc/30/91/53/127309153.db2.gz LCZHSMKWNAYNQV-YJOHERITSA-N 0 0 460.024 6.041 50 30 JKEARN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)cc1 ZINC000000646960 193872846 /nfs/dbraw/zinc/87/28/46/193872846.db2.gz FFDRPRRMEJZJHW-FUHWJXTLSA-N 0 0 480.277 5.974 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)Nc3cccc(F)c3)c2C#N)cc1 ZINC000000663212 193883834 /nfs/dbraw/zinc/88/38/34/193883834.db2.gz BDCDCZSBXUUVLO-UHFFFAOYSA-N 0 0 475.570 6.227 50 30 JKEARN C[C@@H]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663903 193883966 /nfs/dbraw/zinc/88/39/66/193883966.db2.gz JPGNGTDQURXASD-GFCCVEGCSA-N 0 0 490.576 5.640 50 30 JKEARN C[C@H]1CCc2nc(SCC(=O)NCc3ccccc3Cl)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663968 193884139 /nfs/dbraw/zinc/88/41/39/193884139.db2.gz LAHLECHNWQJWOE-LBPRGKRZSA-N 0 0 453.917 5.159 50 30 JKEARN N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)cc1C#N ZINC000000704774 193900563 /nfs/dbraw/zinc/90/05/63/193900563.db2.gz ZEOPZLTWUXTWIQ-UHFFFAOYSA-N 0 0 461.271 5.024 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2F)cc1OC ZINC000000863471 193931331 /nfs/dbraw/zinc/93/13/31/193931331.db2.gz NOLPMFAWLVVXTG-DWXRJYCRSA-N 0 0 479.548 5.156 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2cccs2)N3)c1C#N ZINC000000866725 193933745 /nfs/dbraw/zinc/93/37/45/193933745.db2.gz TUPVXPRELFTDSZ-XJKSGUPXSA-N 0 0 465.526 5.661 50 30 JKEARN Cc1cccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1C ZINC000000887846 193949813 /nfs/dbraw/zinc/94/98/13/193949813.db2.gz MPIPANXVFDJUQR-UHFFFAOYSA-N 0 0 469.570 5.066 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(F)cc2)cc1 ZINC000000909250 193961984 /nfs/dbraw/zinc/96/19/84/193961984.db2.gz UGFGNXIOYONPMK-NFQMXDRXSA-N 0 0 475.560 5.682 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccccc1 ZINC000000949832 193989593 /nfs/dbraw/zinc/98/95/93/193989593.db2.gz AYXRGEDBFLTKHB-UHFFFAOYSA-N 0 0 465.579 5.048 50 30 JKEARN N#Cc1ccc(NC(=O)c2cc3nc(-c4ccc(Cl)c(Cl)c4)cc(C(F)(F)F)n3n2)cc1 ZINC000000998312 194000483 /nfs/dbraw/zinc/00/04/83/194000483.db2.gz DYGLCFYIIFCSLC-UHFFFAOYSA-N 0 0 476.245 5.846 50 30 JKEARN COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cnn(C)c3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000000998843 194000486 /nfs/dbraw/zinc/00/04/86/194000486.db2.gz SSTWFNSKANAZCT-UHFFFAOYSA-N 0 0 459.590 5.319 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N3)CCCC2 ZINC000000999025 194000503 /nfs/dbraw/zinc/00/05/03/194000503.db2.gz RQOBEZZUZIXCGR-LPHOPBHVSA-N 0 0 471.508 5.608 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(NC(C)=O)cc2)cc1 ZINC000001026724 194005078 /nfs/dbraw/zinc/00/50/78/194005078.db2.gz SJEVBVCNNRYXNA-MMTVBGGISA-N 0 0 453.542 5.633 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1nnc(-c2ccccc2)s1 ZINC000001026804 194005112 /nfs/dbraw/zinc/00/51/12/194005112.db2.gz NAJYFDOHNPUULN-UHFFFAOYSA-N 0 0 497.527 5.888 50 30 JKEARN COc1cc(NC(=O)[C@H](Sc2nc(C)cc(C)c2C#N)c2ccccc2)c(OC)cc1Cl ZINC000001042446 194008066 /nfs/dbraw/zinc/00/80/66/194008066.db2.gz IPILOYOGWVNDRS-JOCHJYFZSA-N 0 0 467.978 5.713 50 30 JKEARN CCOC(=O)c1c(C)c(C#N)c(NC(=O)c2ccc(Cl)cc2Cl)n1-c1ccc(C)cc1 ZINC000001046976 194008779 /nfs/dbraw/zinc/00/87/79/194008779.db2.gz KHDSOQZFVRZPCP-UHFFFAOYSA-N 0 0 456.329 5.702 50 30 JKEARN COc1ccc(-c2cc(NC(=O)Nc3ccccc3C#N)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 ZINC000001047091 194009045 /nfs/dbraw/zinc/00/90/45/194009045.db2.gz OXQOLCKEBQZSJS-UHFFFAOYSA-N 0 0 478.339 6.370 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1 ZINC000001010133 194002678 /nfs/dbraw/zinc/00/26/78/194002678.db2.gz PEJRKLKMALZECN-UHFFFAOYSA-N 0 0 487.459 5.107 50 30 JKEARN COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3N2)c1 ZINC000001056905 194011165 /nfs/dbraw/zinc/01/11/65/194011165.db2.gz WXSONDFAKQSPNW-LPHOPBHVSA-N 0 0 487.507 5.226 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)c1C#N ZINC000001067725 194015079 /nfs/dbraw/zinc/01/50/79/194015079.db2.gz WLRRVRPPNIRHCM-MJGOQNOKSA-N 0 0 489.523 5.608 50 30 JKEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)c(C#N)c1C ZINC000001073887 194017274 /nfs/dbraw/zinc/01/72/74/194017274.db2.gz MRRFISLBLKOIKS-UHFFFAOYSA-N 0 0 483.597 5.581 50 30 JKEARN Cc1c(C#N)c(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc32)sc1C(=O)N(C)C ZINC000001073954 194017280 /nfs/dbraw/zinc/01/72/80/194017280.db2.gz LFDQWPOCJMLQAD-UHFFFAOYSA-N 0 0 475.961 5.146 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc2cccc(OC)c2o1 ZINC000001105997 194025539 /nfs/dbraw/zinc/02/55/39/194025539.db2.gz VDAIRFJXAZXUTI-UHFFFAOYSA-N 0 0 477.571 5.226 50 30 JKEARN CCOC(=O)c1c(C)nc(SC[C@@]2(O)CCCC[C@H]2SC)c(C#N)c1-c1ccccc1 ZINC000001134576 194041261 /nfs/dbraw/zinc/04/12/61/194041261.db2.gz ARCDRMYSNWSNEQ-DVECYGJZSA-N 0 0 456.633 5.234 50 30 JKEARN CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000001139892 194044117 /nfs/dbraw/zinc/04/41/17/194044117.db2.gz LRAJUPCYDZKVJK-UHFFFAOYSA-N 0 0 488.038 5.073 50 30 JKEARN COc1ccc(OC)c([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c1 ZINC000001163364 194056203 /nfs/dbraw/zinc/05/62/03/194056203.db2.gz QBTYOCNPTCSULN-HHHXNRCGSA-N 0 0 454.526 5.521 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001182287 194063656 /nfs/dbraw/zinc/06/36/56/194063656.db2.gz XQBFHRZKMRMRTK-WTYVLRPYSA-N 0 0 467.525 5.905 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1OC ZINC000001214952 194072477 /nfs/dbraw/zinc/07/24/77/194072477.db2.gz OZDYSMFTQQHNRK-SOKVYYICSA-N 0 0 460.961 6.337 50 30 JKEARN CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC ZINC000001552570 194127815 /nfs/dbraw/zinc/12/78/15/194127815.db2.gz KPRTURMJVWXURQ-UHFFFAOYSA-N 0 0 451.257 5.339 50 30 in-man JKEARN CCOP(=O)(OCC)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)P(=O)(OCC)OCC ZINC000001638214 194130344 /nfs/dbraw/zinc/13/03/44/194130344.db2.gz YYVQGMBTHJSGCT-UHFFFAOYSA-N 0 0 490.514 7.258 50 30 JKEARN CC(C)(c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1)c1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 ZINC000001630062 194129729 /nfs/dbraw/zinc/12/97/29/194129729.db2.gz JHYUOAPCMWCEND-UHFFFAOYSA-N 0 0 480.527 7.084 50 30 JKEARN CC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 ZINC000001741804 194132976 /nfs/dbraw/zinc/13/29/76/194132976.db2.gz WYLDWQNKCKCWIR-BYNJWEBRSA-N 0 0 496.423 6.656 50 30 JKEARN CC(=O)/C(=N\Nc1cccc(Cl)c1C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000001745793 194133234 /nfs/dbraw/zinc/13/32/34/194133234.db2.gz LHJUWCSCHQBVLA-WEMUOSSPSA-N 0 0 461.978 6.003 50 30 JKEARN O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F ZINC000001751589 194134503 /nfs/dbraw/zinc/13/45/03/194134503.db2.gz PETXMYIFKTTWKZ-AWEZNQCLSA-N 0 0 498.445 6.011 50 30 JKEARN C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4sccc4C#N)n(-c4ccccc4)c(=O)c23)C1 ZINC000001801677 194142886 /nfs/dbraw/zinc/14/28/86/194142886.db2.gz JENOWVRZKPEZPU-CQSZACIVSA-N 0 0 492.651 5.236 50 30 JKEARN Cc1nc2sc3c(c2c(SCC(=O)Nc2sc4c(c2C#N)CCCCC4)n1)CCC3 ZINC000001801779 194142893 /nfs/dbraw/zinc/14/28/93/194142893.db2.gz PWRUGHRHQZOPDS-UHFFFAOYSA-N 0 0 454.646 5.421 50 30 JKEARN Cc1ccc(-c2csc3nnc(SCC(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)n23)cc1 ZINC000001803319 194143097 /nfs/dbraw/zinc/14/30/97/194143097.db2.gz ORTXHKBTNYBKKN-AWEZNQCLSA-N 0 0 479.656 5.555 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1ncnc3sc4c(c31)CCCC4)CCCCC2 ZINC000001895130 194153481 /nfs/dbraw/zinc/15/34/81/194153481.db2.gz CNHVZDMBUXLOGS-UHFFFAOYSA-N 0 0 454.646 5.503 50 30 JKEARN COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000002078413 194156680 /nfs/dbraw/zinc/15/66/80/194156680.db2.gz GJIXWXMGICNNDY-UHFFFAOYSA-N 0 0 481.633 5.426 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000002078369 194156803 /nfs/dbraw/zinc/15/68/03/194156803.db2.gz URPKMVJYHUGVNU-UHFFFAOYSA-N 0 0 481.633 5.426 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002185712 194157883 /nfs/dbraw/zinc/15/78/83/194157883.db2.gz LDJJEZPXSWMYLV-NIYFSFCBSA-N 0 0 496.434 6.841 50 30 JKEARN CCOC(=O)c1c(COc2ccc(C#N)cc2)nc2sc3c(c2c1-c1ccccc1)CCCC3 ZINC000002656160 194163460 /nfs/dbraw/zinc/16/34/60/194163460.db2.gz DBVKGYVYHQTGMC-UHFFFAOYSA-N 0 0 468.578 6.469 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 ZINC000002704071 194164314 /nfs/dbraw/zinc/16/43/14/194164314.db2.gz HRGYJYPLHGQFSJ-SANMLTNESA-N 0 0 481.504 5.140 50 30 JKEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(C)cc2)nc1C ZINC000002704117 194164527 /nfs/dbraw/zinc/16/45/27/194164527.db2.gz TYMUACFOMFRVOL-OAQYLSRUSA-N 0 0 486.549 5.267 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000002704107 194164621 /nfs/dbraw/zinc/16/46/21/194164621.db2.gz GLRHYSAMQVHUIM-AREMUKBSSA-N 0 0 481.504 5.140 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002774588 194165443 /nfs/dbraw/zinc/16/54/43/194165443.db2.gz HRNIPXWAAHLMOL-UUOWRZLLSA-N 0 0 470.396 6.308 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002774590 194165472 /nfs/dbraw/zinc/16/54/72/194165472.db2.gz HRNIPXWAAHLMOL-KOSHJBKYSA-N 0 0 470.396 6.308 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc1)C1=C(CCCC1=O)O2 ZINC000002815526 194166040 /nfs/dbraw/zinc/16/60/40/194166040.db2.gz MLUHBNBLLWQMDJ-UHFFFAOYSA-N 0 0 484.957 5.236 50 30 JKEARN C=CCn1c(SCCC(=O)Nc2ccc(OC)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000002890687 194167623 /nfs/dbraw/zinc/16/76/23/194167623.db2.gz QOWJCYIASVCLAR-UHFFFAOYSA-N 0 0 495.601 5.580 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000002890814 194167690 /nfs/dbraw/zinc/16/76/90/194167690.db2.gz ZOROAXMKZYCTQN-UHFFFAOYSA-N 0 0 497.642 5.252 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCC ZINC000002923063 194170250 /nfs/dbraw/zinc/17/02/50/194170250.db2.gz BDTSOMZMDIZDGL-IDISGSTGSA-N 0 0 475.585 5.027 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Cl ZINC000002923117 194170422 /nfs/dbraw/zinc/17/04/22/194170422.db2.gz VYTSWELJAGMVQE-CLOONOSVSA-N 0 0 482.045 5.998 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)cc1 ZINC000002925292 194171141 /nfs/dbraw/zinc/17/11/41/194171141.db2.gz BKVNTSHZIQASQK-KOSHJBKYSA-N 0 0 451.950 5.360 50 30 JKEARN COc1ccc(/C=N/OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 ZINC000002955252 194179285 /nfs/dbraw/zinc/17/92/85/194179285.db2.gz NOSRZVTYZGUJJL-STBIYBPSSA-N 0 0 451.482 5.483 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cccc(OC(F)(F)C(F)F)c1 ZINC000002955725 194179401 /nfs/dbraw/zinc/17/94/01/194179401.db2.gz DCEKCWYBQDWVJF-XMMPIXPASA-N 0 0 469.478 7.386 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(Br)cc1/C=C1\SC(=S)N(C)C1=O ZINC000002962182 194182523 /nfs/dbraw/zinc/18/25/23/194182523.db2.gz VQTMXQAPTIECNA-ZHZULCJRSA-N 0 0 490.444 5.466 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)SC1=S ZINC000002960521 194181618 /nfs/dbraw/zinc/18/16/18/194181618.db2.gz PIFYNYSVDTXRQJ-WQRHYEAKSA-N 0 0 480.836 6.069 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)C1=O ZINC000002960494 194181748 /nfs/dbraw/zinc/18/17/48/194181748.db2.gz PEDGFKAAZMIEKQ-XDHOZWIPSA-N 0 0 490.350 5.235 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCc3ccccc3)c(OCC)c1)Nc1ccccc1-2 ZINC000002978039 194191974 /nfs/dbraw/zinc/19/19/74/194191974.db2.gz BZOXORDGDGQIRS-AREMUKBSSA-N 0 0 498.608 6.298 50 30 JKEARN C=CCOc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 ZINC000002977840 194191976 /nfs/dbraw/zinc/19/19/76/194191976.db2.gz VJOONABCSRMMTR-XMMPIXPASA-N 0 0 454.555 5.899 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000002979980 194192959 /nfs/dbraw/zinc/19/29/59/194192959.db2.gz VDGSQDPZCKFIDF-LFVJCYFKSA-N 0 0 488.609 5.955 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(C)cc2)N3)c1C#N ZINC000003011396 194204651 /nfs/dbraw/zinc/20/46/51/194204651.db2.gz SNHVASCMKGHJBG-MJGOQNOKSA-N 0 0 473.524 5.908 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(C)cc2)N3)c1C#N ZINC000003011393 194204686 /nfs/dbraw/zinc/20/46/86/194204686.db2.gz SNHVASCMKGHJBG-IEBWSBKVSA-N 0 0 473.524 5.908 50 30 JKEARN O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(Br)cc1 ZINC000002992117 194196769 /nfs/dbraw/zinc/19/67/69/194196769.db2.gz QMDOKJQVNRCIQU-UHFFFAOYSA-N 0 0 474.170 5.999 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1OC ZINC000002993488 194197318 /nfs/dbraw/zinc/19/73/18/194197318.db2.gz URAGOPIIIIIBDU-MWTRTKDXSA-N 0 0 467.587 5.080 50 30 JKEARN CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCc2ccc(Cl)cc2)C2=C1CCCC2=O ZINC000002997879 194198310 /nfs/dbraw/zinc/19/83/10/194198310.db2.gz KSPNMFPAOSVAGG-UHFFFAOYSA-N 0 0 496.434 7.006 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3ccc(Cl)cc3Cl)cc1)C1=C(CCCC1=O)O2 ZINC000002998953 194198696 /nfs/dbraw/zinc/19/86/96/194198696.db2.gz HGBQMCNBLUJHDY-UHFFFAOYSA-N 0 0 469.364 6.700 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)cc(OC)c1OC)Nc1ccccc1-2 ZINC000003003827 194200143 /nfs/dbraw/zinc/20/01/43/194200143.db2.gz WATNPTYPZSWJGT-LJQANCHMSA-N 0 0 487.379 5.100 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(Br)c(OC)c(OC)c1)Nc1ccccc1-2 ZINC000003003843 194200186 /nfs/dbraw/zinc/20/01/86/194200186.db2.gz ZVBBCWBUTVORDW-LJQANCHMSA-N 0 0 487.379 5.100 50 30 JKEARN CCOc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccc(C)cc3C)c2=O)cc1 ZINC000003026913 194211692 /nfs/dbraw/zinc/21/16/92/194211692.db2.gz UXARXFHLWPBBSB-UHFFFAOYSA-N 0 0 480.640 5.599 50 30 JKEARN CSc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cc(C)ccc3C)C2=O)c1 ZINC000003041765 194215635 /nfs/dbraw/zinc/21/56/35/194215635.db2.gz GXCROJGZXJNWEW-VYIQYICTSA-N 0 0 460.628 5.263 50 30 JKEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cc(C)ccc3C)C2=O)cc1Cl ZINC000003041741 194215675 /nfs/dbraw/zinc/21/56/75/194215675.db2.gz BCJYJRLOIZBJOF-NFFVHWSESA-N 0 0 479.005 5.203 50 30 JKEARN Cc1cc(C)c(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(Cl)c3)C2=O)c(C)c1 ZINC000003041559 194215501 /nfs/dbraw/zinc/21/55/01/194215501.db2.gz PKBLBTTXEFVRIX-NFFVHWSESA-N 0 0 463.006 5.503 50 30 JKEARN Cc1ccc(C(=O)O/N=C/c2c(C(F)(F)F)nn(C)c2Sc2ccc(Cl)cc2)cc1 ZINC000003052441 194219657 /nfs/dbraw/zinc/21/96/57/194219657.db2.gz SMERRBPSVMFUJP-OPEKNORGSA-N 0 0 453.873 5.743 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)cc2)c1Sc1ccc(Cl)cc1 ZINC000003052396 194219672 /nfs/dbraw/zinc/21/96/72/194219672.db2.gz BJRADCUETHOQMO-KIBLKLHPSA-N 0 0 460.308 6.448 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)cc2Cl)c1Sc1ccccc1 ZINC000003052420 194219678 /nfs/dbraw/zinc/21/96/78/194219678.db2.gz ITKUBVYBVMLJFU-KIBLKLHPSA-N 0 0 460.308 6.448 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1O ZINC000003066625 194223693 /nfs/dbraw/zinc/22/36/93/194223693.db2.gz CTKXRDNFBGURGB-KIBLKLHPSA-N 0 0 492.156 7.029 50 30 JKEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1ccc(-c2ccccc2)cc1)CCCC3 ZINC000003069818 194224132 /nfs/dbraw/zinc/22/41/32/194224132.db2.gz AAGHFFZBHMANFB-UHFFFAOYSA-N 0 0 487.650 5.921 50 30 JKEARN O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)Nc1ccc(F)cc1F ZINC000003078799 194224388 /nfs/dbraw/zinc/22/43/88/194224388.db2.gz LHWHUDZZGWCCLX-UHFFFAOYSA-N 0 0 450.289 5.832 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000003098447 194225624 /nfs/dbraw/zinc/22/56/24/194225624.db2.gz QHZVPFCKEZYONP-HHHXNRCGSA-N 0 0 457.570 5.719 50 30 JKEARN Cc1ccc2oc(-c3cccc(/N=C/c4cc(C)cc(I)c4O)c3)nc2c1 ZINC000003050818 194218943 /nfs/dbraw/zinc/21/89/43/194218943.db2.gz GXYUWEQLTGCTNY-WYMPLXKRSA-N 0 0 468.294 6.172 50 30 JKEARN CCOc1ccc(NC2(c3ccccc3)C(=O)C(c3ccccc3)=C(c3ccccc3)C2=O)cc1 ZINC000003146968 194232262 /nfs/dbraw/zinc/23/22/62/194232262.db2.gz SPOPIVNYDKZFDH-UHFFFAOYSA-N 0 0 459.545 6.156 50 30 JKEARN CCCCCCCOC(=O)c1ccc(NCN2C(=O)c3ccc(Br)cc3C2=O)cc1 ZINC000003154626 194232467 /nfs/dbraw/zinc/23/24/67/194232467.db2.gz ALZCBDPDLSWSKG-UHFFFAOYSA-N 0 0 473.367 5.242 50 30 JKEARN N#Cc1c(SCc2c(Cl)cccc2Cl)nsc1SCc1c(Cl)cccc1Cl ZINC000003161825 194232726 /nfs/dbraw/zinc/23/27/26/194232726.db2.gz XSXDXHSALXKUNV-UHFFFAOYSA-N 0 0 492.305 8.213 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000003176831 194234622 /nfs/dbraw/zinc/23/46/22/194234622.db2.gz RAOSMWNARABGBG-CYXNTTPDSA-N 0 0 465.940 5.633 50 30 JKEARN CCCCOC(=O)[C@H](C)Oc1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 ZINC000003179294 194234999 /nfs/dbraw/zinc/23/49/99/194234999.db2.gz PXCHNNBTCPVBQK-JTQLQIEISA-N 0 0 454.338 6.165 50 30 JKEARN CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 ZINC000003179292 194235082 /nfs/dbraw/zinc/23/50/82/194235082.db2.gz PXCHNNBTCPVBQK-SNVBAGLBSA-N 0 0 454.338 6.165 50 30 JKEARN O=C(O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1)c1ccc(C(F)(F)F)cc1 ZINC000003180721 194235270 /nfs/dbraw/zinc/23/52/70/194235270.db2.gz JZILGHOGBYGZIC-KBKYJPHKSA-N 0 0 451.857 5.632 50 30 JKEARN CCc1cccc(C)c1NC(=S)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000003191443 194236929 /nfs/dbraw/zinc/23/69/29/194236929.db2.gz SWAGOOMXBBHAPV-UHFFFAOYSA-N 0 0 470.479 7.249 50 30 JKEARN O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cccc(C(F)(F)F)c1 ZINC000003205724 194238887 /nfs/dbraw/zinc/23/88/87/194238887.db2.gz ULOUNUWXTWMHGS-UHFFFAOYSA-N 0 0 461.280 5.840 50 30 JKEARN Clc1cccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)c1Cl ZINC000003113186 194227223 /nfs/dbraw/zinc/22/72/23/194227223.db2.gz FSHFAPWTJRUCNJ-YCPBAFNGSA-N 0 0 490.140 7.043 50 30 JKEARN Cc1ccc(-c2nc3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)cc1C ZINC000003113658 194227293 /nfs/dbraw/zinc/22/72/93/194227293.db2.gz PWBVBJLSUPCXOB-WYMPLXKRSA-N 0 0 450.292 6.533 50 30 JKEARN Clc1ccc(-c2nc3cc(/N=C/c4c5ccccc5cc5ccccc54)ccc3o2)cc1Cl ZINC000003113763 194227296 /nfs/dbraw/zinc/22/72/96/194227296.db2.gz URDQEZOLAVJHGD-WCMJOSRZSA-N 0 0 467.355 8.859 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)ccc1Br ZINC000003113727 194227303 /nfs/dbraw/zinc/22/73/03/194227303.db2.gz NEYDVJZJVBCUQG-YSURURNPSA-N 0 0 491.128 7.223 50 30 JKEARN COc1ccc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1Br ZINC000003115327 194227459 /nfs/dbraw/zinc/22/74/59/194227459.db2.gz KAYWAMZOXRIINT-OPEKNORGSA-N 0 0 476.157 7.323 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 ZINC000003114102 194227619 /nfs/dbraw/zinc/22/76/19/194227619.db2.gz GUXWAXQGFRMFIH-KIBLKLHPSA-N 0 0 476.157 7.329 50 30 JKEARN O=C(Oc1ccc(/C=N/c2ccc(I)cc2)cc1)c1ccccc1Cl ZINC000003117364 194228106 /nfs/dbraw/zinc/22/81/06/194228106.db2.gz MKGNWEUSAUHFFA-YDZHTSKRSA-N 0 0 461.686 5.914 50 30 JKEARN N#Cc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc43)n2-c2ccc(Cl)cc2)cc1 ZINC000003222406 194242973 /nfs/dbraw/zinc/24/29/73/194242973.db2.gz YQKVAJUXAUIAQK-UHFFFAOYSA-N 0 0 469.957 5.916 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)c1ccccc1 ZINC000003222353 194242991 /nfs/dbraw/zinc/24/29/91/194242991.db2.gz AFLLOQGJYJJIHZ-UHFFFAOYSA-N 0 0 487.610 6.113 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 ZINC000003205972 194239010 /nfs/dbraw/zinc/23/90/10/194239010.db2.gz OESBOHVPVZAFOI-UHFFFAOYSA-N 0 0 476.295 6.232 50 30 JKEARN Cc1sc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)c(C#N)c1C ZINC000003267423 194257146 /nfs/dbraw/zinc/25/71/46/194257146.db2.gz OLEQZWUTUWAIMJ-UHFFFAOYSA-N 0 0 480.640 5.345 50 30 JKEARN C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nc2scc(-c3ccccc3)c2c1=O ZINC000003271200 194258109 /nfs/dbraw/zinc/25/81/09/194258109.db2.gz FMUKXYJQCPXMIJ-UHFFFAOYSA-N 0 0 475.639 5.845 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl ZINC000003272184 194258754 /nfs/dbraw/zinc/25/87/54/194258754.db2.gz SXOHTDBKTUVNSX-UHFFFAOYSA-N 0 0 477.417 5.643 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000003274206 194259440 /nfs/dbraw/zinc/25/94/40/194259440.db2.gz SBBAUIJQHZHNJZ-UHFFFAOYSA-N 0 0 485.993 5.834 50 30 JKEARN CCc1ccc(NC(=O)COc2nc3ccccc3nc2Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000003282685 194262777 /nfs/dbraw/zinc/26/27/77/194262777.db2.gz UMITVSQDTCCVRZ-UHFFFAOYSA-N 0 0 483.597 5.765 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(c1ccccc1)C(C)C ZINC000003284009 194263510 /nfs/dbraw/zinc/26/35/10/194263510.db2.gz ZGKCYLINTXGCIL-UHFFFAOYSA-N 0 0 450.608 5.139 50 30 JKEARN N#CCCN(C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1 ZINC000003288065 194265751 /nfs/dbraw/zinc/26/57/51/194265751.db2.gz XGNDSOAQLQYGQI-SAPNQHFASA-N 0 0 494.526 5.182 50 30 JKEARN Cc1ccc(-c2oc(NC(=O)CSc3ncnc4ccccc43)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000003304810 194274359 /nfs/dbraw/zinc/27/43/59/194274359.db2.gz VDNQLAPHGVJHRZ-UHFFFAOYSA-N 0 0 490.588 6.776 50 30 JKEARN CC(C)C[C@H](C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N)N1C(=O)c2ccccc2C1=O ZINC000003305945 194274848 /nfs/dbraw/zinc/27/48/48/194274848.db2.gz XDQWTQAZISXETO-LJQANCHMSA-N 0 0 483.480 5.321 50 30 aggregator JKEARN Cc1ccc(-c2oc(NC(=O)c3cncc(Br)c3)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000003307155 194275116 /nfs/dbraw/zinc/27/51/16/194275116.db2.gz PBYSAKSOEIBRMF-UHFFFAOYSA-N 0 0 472.342 6.512 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2CC(C)C)cc1 ZINC000003293573 194268570 /nfs/dbraw/zinc/26/85/70/194268570.db2.gz QWZLJNWJAGBPJS-UHFFFAOYSA-N 0 0 481.647 5.152 50 30 JKEARN N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000003294220 194269298 /nfs/dbraw/zinc/26/92/98/194269298.db2.gz IXQOYHPPZAVNCL-UHFFFAOYSA-N 0 0 453.932 5.345 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCC3 ZINC000003318748 194280052 /nfs/dbraw/zinc/28/00/52/194280052.db2.gz HJQHQSKFJUZKAN-LBPRGKRZSA-N 0 0 479.549 5.271 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(C)=O)c2)c1 ZINC000003319005 194280280 /nfs/dbraw/zinc/28/02/80/194280280.db2.gz LDUUBTXNJISDIX-UHFFFAOYSA-N 0 0 468.962 5.176 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1 ZINC000003320833 194280867 /nfs/dbraw/zinc/28/08/67/194280867.db2.gz DAJNFKAXOAODJB-UHFFFAOYSA-N 0 0 495.384 5.337 50 30 JKEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccccc1F ZINC000003322715 194281360 /nfs/dbraw/zinc/28/13/60/194281360.db2.gz KQBJHYSUXPNTLQ-CQSZACIVSA-N 0 0 467.595 5.059 50 30 JKEARN N#Cc1c(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)sc2c1CCCC2 ZINC000003326243 194283457 /nfs/dbraw/zinc/28/34/57/194283457.db2.gz VIUWJGWAGXPJHH-OAQYLSRUSA-N 0 0 463.990 5.652 50 30 JKEARN N#Cc1c(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)sc2c1CCCC2 ZINC000003326245 194283468 /nfs/dbraw/zinc/28/34/68/194283468.db2.gz VIUWJGWAGXPJHH-NRFANRHFSA-N 0 0 463.990 5.652 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12 ZINC000003346010 194293195 /nfs/dbraw/zinc/29/31/95/194293195.db2.gz JPCPFBNPIIORKA-UHFFFAOYSA-N 0 0 463.514 6.326 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000003347756 194294390 /nfs/dbraw/zinc/29/43/90/194294390.db2.gz IIHLBIRJLCVLGQ-UHFFFAOYSA-N 0 0 464.635 5.634 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1ccc(OC(F)F)cc1 ZINC000003341237 194290516 /nfs/dbraw/zinc/29/05/16/194290516.db2.gz WHJHYWWZEPJQHJ-UHFFFAOYSA-N 0 0 459.518 5.182 50 30 JKEARN C=CCn1c(SCC(=O)c2c3ccccc3n(CC)c2-c2ccccc2)nnc1-c1occc1C ZINC000003344254 194292121 /nfs/dbraw/zinc/29/21/21/194292121.db2.gz QOYFJUYUBPSGSI-UHFFFAOYSA-N 0 0 482.609 6.649 50 30 JKEARN C=CCn1c(SCCCC(=O)Nc2c(C)cc(C)cc2C)nc2sc3c(c2c1=O)CCC3 ZINC000003361927 194300867 /nfs/dbraw/zinc/30/08/67/194300867.db2.gz JEWDPPRQHXIKCO-UHFFFAOYSA-N 0 0 467.660 5.569 50 30 JKEARN CCCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc21 ZINC000003368594 194304523 /nfs/dbraw/zinc/30/45/23/194304523.db2.gz KIWZODWDOSMSFS-UHFFFAOYSA-N 0 0 493.625 7.213 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003370554 194305350 /nfs/dbraw/zinc/30/53/50/194305350.db2.gz WCRRZFKCMNIDDG-UHFFFAOYSA-N 0 0 496.494 5.769 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 ZINC000003372612 194306066 /nfs/dbraw/zinc/30/60/66/194306066.db2.gz YISLASZMDUYDHK-LJAQVGFWSA-N 0 0 497.664 6.939 50 30 JKEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)Oc2cc(Cl)ccc2Cl)c1 ZINC000003409300 194315084 /nfs/dbraw/zinc/31/50/84/194315084.db2.gz MDDBVGSSOLZNFE-UHFFFAOYSA-N 0 0 496.375 5.539 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cc3coc4ccc5ccccc5c34)sc2C1 ZINC000003410003 194315260 /nfs/dbraw/zinc/31/52/60/194315260.db2.gz LREDYFKLERPVOZ-HNNXBMFYSA-N 0 0 458.539 5.368 50 30 JKEARN C=CCn1c(C)cc(-c2csc(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)n2)c1C ZINC000003422023 194319107 /nfs/dbraw/zinc/31/91/07/194319107.db2.gz KNNQLSQBSICTQB-NRFANRHFSA-N 0 0 490.654 5.456 50 30 JKEARN CNC(=O)c1c(C)nc(SCC(=O)Nc2ccccc2Cc2ccccc2)c(C#N)c1-c1ccco1 ZINC000003423513 194319430 /nfs/dbraw/zinc/31/94/30/194319430.db2.gz WYERKMAAZQPEQN-UHFFFAOYSA-N 0 0 496.592 5.203 50 30 JKEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccccc2)c2ccccc21 ZINC000003428890 194321441 /nfs/dbraw/zinc/32/14/41/194321441.db2.gz VUJWDKDMZZBCDO-UHFFFAOYSA-N 0 0 454.555 5.344 50 30 JKEARN CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cn(CCC#N)nc1-c1ccccc1 ZINC000003437682 194324462 /nfs/dbraw/zinc/32/44/62/194324462.db2.gz NLKLNAQJMRVGPU-DEOSSOPVSA-N 0 0 489.963 5.225 50 30 JKEARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)N(CCC#N)c1ccccc1 ZINC000003445347 194326841 /nfs/dbraw/zinc/32/68/41/194326841.db2.gz UIIFGYDWZBIVNO-SFHVURJKSA-N 0 0 489.000 5.467 50 30 JKEARN C[C@](C#N)(NC(=O)CSc1cc(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1)C1CC1 ZINC000003446761 194327441 /nfs/dbraw/zinc/32/74/41/194327441.db2.gz ZDXBKQSCGDRXKL-XMMPIXPASA-N 0 0 498.530 5.406 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nc2ccccc2c1=O ZINC000003449866 194328540 /nfs/dbraw/zinc/32/85/40/194328540.db2.gz UETYILIFJBCPDH-DEOSSOPVSA-N 0 0 469.566 5.257 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nc2ccccc2c1=O ZINC000003449864 194328643 /nfs/dbraw/zinc/32/86/43/194328643.db2.gz UETYILIFJBCPDH-XMMPIXPASA-N 0 0 469.566 5.257 50 30 JKEARN C=CCSc1nnc(N2C(=O)C[C@@H](c3ccccc3Cl)C3=C2CC(C)(C)CC3=O)s1 ZINC000003629301 194343548 /nfs/dbraw/zinc/34/35/48/194343548.db2.gz ZNIHHLVEVFAPRD-AWEZNQCLSA-N 0 0 460.024 5.633 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)c1C#N ZINC000003629539 194343840 /nfs/dbraw/zinc/34/38/40/194343840.db2.gz FJWXTLULKTVFAY-UHFFFAOYSA-N 0 0 489.910 6.125 50 30 JKEARN CCCC(=O)Nc1cc(SCc2ccccc2)c(C#N)c(-c2ccc(OC(=O)CCC)cc2)c1C#N ZINC000003618000 194341395 /nfs/dbraw/zinc/34/13/95/194341395.db2.gz RAPSXNAZQFSNJK-UHFFFAOYSA-N 0 0 497.620 6.833 50 30 JKEARN Brc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc6ccccc6c5)nc4c3)o2)cc1 ZINC000003659573 194354782 /nfs/dbraw/zinc/35/47/82/194354782.db2.gz BAPTXBGMCVLAIR-OCSSWDANSA-N 0 0 493.360 8.421 50 30 JKEARN C=CCc1cc(/C=N/c2cccc(Cl)c2C)ccc1OCc1ccc(Br)cc1 ZINC000003660972 194355176 /nfs/dbraw/zinc/35/51/76/194355176.db2.gz ZRHHOZGPOFREEF-JFLMPSFJSA-N 0 0 454.795 7.469 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)NCc1ccccc1 ZINC000003663280 194355838 /nfs/dbraw/zinc/35/58/38/194355838.db2.gz SBBAXJRLYNNZNI-LGJNPRDNSA-N 0 0 486.449 6.762 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1)NC1CCCCC1 ZINC000003663952 194356097 /nfs/dbraw/zinc/35/60/97/194356097.db2.gz NUGGMFVUXOIVBF-BRJLIKDPSA-N 0 0 462.015 6.380 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)Nc1ccc(F)cc1 ZINC000003663956 194356114 /nfs/dbraw/zinc/35/61/14/194356114.db2.gz CZTTXRKZBVDESU-KBKYJPHKSA-N 0 0 490.412 7.224 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(OC(=O)c2ccccc2)cc1 ZINC000003663823 194356132 /nfs/dbraw/zinc/35/61/32/194356132.db2.gz KZCQLTYWALXTCR-PMERELPUSA-N 0 0 473.572 7.369 50 30 JKEARN N#Cc1c(Cl)nc(Cl)c(Cl)c1SC(=S)N(Cc1ccccc1)Cc1ccccc1 ZINC000003771011 194361252 /nfs/dbraw/zinc/36/12/52/194361252.db2.gz PLTNJHQEQIAPPT-UHFFFAOYSA-N 0 0 478.857 6.993 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc(OC)c1OC ZINC000004003842 194368655 /nfs/dbraw/zinc/36/86/55/194368655.db2.gz LAVDVZBSKFSULU-CHAGWJKLSA-N 0 0 474.532 5.831 50 30 JKEARN O=C1SC(c2cc(I)ccc2Cl)=N/C1=C\c1ccc(Cl)cc1Cl ZINC000003667226 194357206 /nfs/dbraw/zinc/35/72/06/194357206.db2.gz LCNJPHVTJGNBEY-RZNTYIFUSA-N 0 0 494.568 6.313 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(I)cc1 ZINC000004044591 194371844 /nfs/dbraw/zinc/37/18/44/194371844.db2.gz UGIKICSQIDGECY-QFIPXVFZSA-N 0 0 479.361 6.645 50 30 JKEARN Cc1cccc(Nc2nc(N=NCc3cccc(Cl)c3Cl)nc(N3CCC(C)CC3)n2)c1C ZINC000004044976 194372075 /nfs/dbraw/zinc/37/20/75/194372075.db2.gz UDLQHEVYMHZMLM-MZJWZYIUSA-N 0 0 484.435 6.221 50 30 JKEARN CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)c2ccc(Br)cc2)n1 ZINC000004046257 194372089 /nfs/dbraw/zinc/37/20/89/194372089.db2.gz MGYXPCFXGCGOSJ-UHFFFAOYSA-N 0 0 465.416 6.655 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004046049 194372154 /nfs/dbraw/zinc/37/21/54/194372154.db2.gz MCTTYEBARBFLOY-MUUNZHRXSA-N 0 0 483.568 5.894 50 30 JKEARN CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)Nc2ccc(Br)cc2)n1 ZINC000004046296 194372200 /nfs/dbraw/zinc/37/22/00/194372200.db2.gz WBYPKYIVKUSOON-UHFFFAOYSA-N 0 0 480.431 6.411 50 30 JKEARN CC(C)(C)c1cc(-c2ccccc2)c(C#N)c(SCC(=O)N(c2ccccc2)c2ccccc2)n1 ZINC000004046374 194372229 /nfs/dbraw/zinc/37/22/29/194372229.db2.gz YFFPURWJTQQHTO-UHFFFAOYSA-N 0 0 477.633 7.375 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2Cl)cc1 ZINC000004047617 194372408 /nfs/dbraw/zinc/37/24/08/194372408.db2.gz QZGXPDVTQHHTCZ-AKJBCIBTSA-N 0 0 465.380 6.982 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1ccccc1C ZINC000004047790 194372454 /nfs/dbraw/zinc/37/24/54/194372454.db2.gz SJEQYDCDGWKFDM-WGOQTCKBSA-N 0 0 469.994 5.435 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1N2 ZINC000004047850 194372485 /nfs/dbraw/zinc/37/24/85/194372485.db2.gz KYEDCNQQRBYURF-FWUCURJTSA-N 0 0 458.561 7.458 50 30 JKEARN N#Cc1ccccc1COc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000004048024 194372805 /nfs/dbraw/zinc/37/28/05/194372805.db2.gz VPDMPLYWBIXXMN-KIBLKLHPSA-N 0 0 486.713 5.302 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Oc3ccccc3)c2)cc1 ZINC000004062196 194373795 /nfs/dbraw/zinc/37/37/95/194373795.db2.gz DMUDWIOTLUACFS-HEIROHQZSA-N 0 0 488.587 7.467 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004061097 194373831 /nfs/dbraw/zinc/37/38/31/194373831.db2.gz MLKWXTPVHFBNIX-RUZDIDTESA-N 0 0 451.607 5.955 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004059635 194373840 /nfs/dbraw/zinc/37/38/40/194373840.db2.gz HTCKHLQCDOAEHC-SANMLTNESA-N 0 0 459.586 5.823 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004061530 194373850 /nfs/dbraw/zinc/37/38/50/194373850.db2.gz QLHDQJHEHLFDFW-RUZDIDTESA-N 0 0 451.607 5.955 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCCC ZINC000004065065 194373988 /nfs/dbraw/zinc/37/39/88/194373988.db2.gz NSAXGXMHIDMEEE-KDYSTLNUSA-N 0 0 459.586 5.790 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1coc2c(Cl)cc(Cl)cc2c1=O ZINC000004064330 194373990 /nfs/dbraw/zinc/37/39/90/194373990.db2.gz XGAPCVBRQRLZNI-OAQYLSRUSA-N 0 0 455.341 6.322 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC ZINC000004064937 194374066 /nfs/dbraw/zinc/37/40/66/194374066.db2.gz CNPWALFYVSZFHD-IIMAJNMQSA-N 0 0 484.596 6.472 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000004064384 194374083 /nfs/dbraw/zinc/37/40/83/194374083.db2.gz VSNYRUACCDHCIS-ONOMSOESSA-N 0 0 454.570 6.464 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1N2 ZINC000004065601 194374182 /nfs/dbraw/zinc/37/41/82/194374182.db2.gz RVROFCQPMGRUNH-BZQUYTCOSA-N 0 0 469.799 7.626 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1C(F)(F)F)Nc1ccccc1N2 ZINC000004065624 194374199 /nfs/dbraw/zinc/37/41/99/194374199.db2.gz ZJXKQRGEILBXMA-CPJLOUKISA-N 0 0 468.906 7.338 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000004065194 194374292 /nfs/dbraw/zinc/37/42/92/194374292.db2.gz MSQSBWDAWPKGEI-GKVSMKOHSA-N 0 0 468.906 7.338 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004067126 194374486 /nfs/dbraw/zinc/37/44/86/194374486.db2.gz RAIKCPKTDDQLPO-SIBVEZHUSA-N 0 0 480.004 6.054 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000004067408 194374603 /nfs/dbraw/zinc/37/46/03/194374603.db2.gz LLBCCZNEGHXWBA-HHHXNRCGSA-N 0 0 459.586 5.619 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000004067610 194374903 /nfs/dbraw/zinc/37/49/03/194374903.db2.gz YHXXEMIEICJDJD-KBMIEXCESA-N 0 0 465.977 5.663 50 30 JKEARN CCn1c2ccccc2c2cc(/C=N/c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)ccc21 ZINC000004078711 194375544 /nfs/dbraw/zinc/37/55/44/194375544.db2.gz LCZAMLMBZRJSBH-TWKHWXDSSA-N 0 0 479.605 6.316 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(F)(F)F)cc2)cc1 ZINC000004081910 194375708 /nfs/dbraw/zinc/37/57/08/194375708.db2.gz KPACNFFWOQBDGQ-DWXRJYCRSA-N 0 0 480.486 6.573 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1OC ZINC000004081722 194375722 /nfs/dbraw/zinc/37/57/22/194375722.db2.gz FDZNRUBWUYUDNE-OQRWROFFSA-N 0 0 495.406 6.990 50 30 JKEARN CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 ZINC000004080316 194375741 /nfs/dbraw/zinc/37/57/41/194375741.db2.gz CCNZIOUKGHPZEF-URAOTHONSA-N 0 0 468.597 6.854 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1 ZINC000004080657 194375744 /nfs/dbraw/zinc/37/57/44/194375744.db2.gz DWLJVBSLOHQBOS-HPGBDJQBSA-N 0 0 498.966 6.435 50 30 biogenic JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(Br)c2)cc1 ZINC000004081896 194375757 /nfs/dbraw/zinc/37/57/57/194375757.db2.gz FMNJHPVEJVEDJB-QUGAMOGWSA-N 0 0 493.376 6.576 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c(Cl)cccc2Cl)cc1 ZINC000004080508 194375826 /nfs/dbraw/zinc/37/58/26/194375826.db2.gz XHVLEHMTUKFUMG-QMTYFTJSSA-N 0 0 465.380 6.982 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(F)(F)F)cc2)cc1 ZINC000004081913 194375969 /nfs/dbraw/zinc/37/59/69/194375969.db2.gz KPACNFFWOQBDGQ-QYBDOPJKSA-N 0 0 480.486 6.573 50 30 JKEARN C=CCOc1ccc(C=C2SC(Nc3ccc(OC)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000004082077 194376001 /nfs/dbraw/zinc/37/60/01/194376001.db2.gz DVDVCQMZNPIBDZ-JWGURIENSA-N 0 0 481.570 5.202 50 30 JKEARN CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 ZINC000004082808 194376043 /nfs/dbraw/zinc/37/60/43/194376043.db2.gz XBFJCGNIGDUVKW-BGOLNKOXSA-N 0 0 498.623 6.862 50 30 JKEARN O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2 ZINC000004082283 194376048 /nfs/dbraw/zinc/37/60/48/194376048.db2.gz XMTWKOCZPKKSJD-GPNASLBKSA-N 0 0 486.571 7.062 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2 ZINC000004082185 194376059 /nfs/dbraw/zinc/37/60/59/194376059.db2.gz LOINZOKSWCQRLX-NLGDKJDOSA-N 0 0 472.588 7.245 50 30 JKEARN O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccc(C(F)(F)F)c1)Nc1ccccc1N2 ZINC000004083975 194376237 /nfs/dbraw/zinc/37/62/37/194376237.db2.gz GNSHTVDEXCMNSE-PUAOIOHZSA-N 0 0 468.906 7.338 50 30 JKEARN O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1cccc(C(F)(F)F)c1)Nc1ccccc1N2 ZINC000004083968 194376379 /nfs/dbraw/zinc/37/63/79/194376379.db2.gz GNSHTVDEXCMNSE-CPJLOUKISA-N 0 0 468.906 7.338 50 30 JKEARN O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000004086568 194376492 /nfs/dbraw/zinc/37/64/92/194376492.db2.gz AYLWUJRGKZVCLK-IVCQMTBJSA-N 0 0 484.905 7.218 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2cccc(C)c2)cc1 ZINC000004088825 194376522 /nfs/dbraw/zinc/37/65/22/194376522.db2.gz RLNNEROJINHOOP-SMTACHQSSA-N 0 0 478.042 7.136 50 30 JKEARN CC(=O)c1ccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1 ZINC000004109163 194378686 /nfs/dbraw/zinc/37/86/86/194378686.db2.gz YENVHCHKQJHQLU-SLJQUXCSSA-N 0 0 473.579 5.774 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000004177973 194383098 /nfs/dbraw/zinc/38/30/98/194383098.db2.gz QAANDYPHGAULJT-WINIVTDRSA-N 0 0 450.494 6.087 50 30 JKEARN N#Cc1ccccc1CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)c(Cl)c1 ZINC000004144713 194381337 /nfs/dbraw/zinc/38/13/37/194381337.db2.gz GGCRJPUCYKTGPS-UHFFFAOYSA-N 0 0 471.800 7.058 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000004199730 194384008 /nfs/dbraw/zinc/38/40/08/194384008.db2.gz LHWOTOQRFIGKNX-SOKVYYICSA-N 0 0 469.497 5.611 50 30 JKEARN CC[C@@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)c1 ZINC000004480709 194390940 /nfs/dbraw/zinc/39/09/40/194390940.db2.gz HONXXMAYQBXCTB-PJAVDKHJSA-N 0 0 472.810 7.369 50 30 JKEARN Cc1nn(C)c(C)c1/C=N/c1sc2c(c1C(=O)NC1CCCCC1)CC[C@H](C(C)(C)C)C2 ZINC000004510853 194391270 /nfs/dbraw/zinc/39/12/70/194391270.db2.gz HDPOBDCJMXPXEC-FLOSOGMCSA-N 0 0 454.684 6.063 50 30 JKEARN COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000004547568 194391899 /nfs/dbraw/zinc/39/18/99/194391899.db2.gz FYFVZINDOFSFFS-KOJZRSEWSA-N 0 0 485.580 5.273 50 30 aggregator JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000004619667 194392653 /nfs/dbraw/zinc/39/26/53/194392653.db2.gz CTEPMWVLOSITAI-PUAOIOHZSA-N 0 0 459.546 5.283 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000004636955 194392770 /nfs/dbraw/zinc/39/27/70/194392770.db2.gz PKKHMCPDQSLQQU-ZTOMLWHTSA-N 0 0 495.598 5.892 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 ZINC000004635502 194392810 /nfs/dbraw/zinc/39/28/10/194392810.db2.gz BJGLNJIZLHXDEC-OAQYLSRUSA-N 0 0 460.883 5.965 50 30 JKEARN CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000004637227 194392921 /nfs/dbraw/zinc/39/29/21/194392921.db2.gz OKNRQGVOSVGBKJ-RXFWQSSRSA-N 0 0 470.519 5.965 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000004674291 194393499 /nfs/dbraw/zinc/39/34/99/194393499.db2.gz GJRMTVDSFPRHGA-OAQYLSRUSA-N 0 0 455.327 5.195 50 30 JKEARN O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc(Br)ccc1OCc1ccccc1 ZINC000006148127 194415596 /nfs/dbraw/zinc/41/55/96/194415596.db2.gz GNMKJALTFXWRQT-RMKNXTFCSA-N 0 0 451.316 5.695 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000006227923 194421324 /nfs/dbraw/zinc/42/13/24/194421324.db2.gz FTQDLYCQDDFFJF-SXGWCWSVSA-N 0 0 465.314 5.445 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O ZINC000006378644 194425065 /nfs/dbraw/zinc/42/50/65/194425065.db2.gz ACRHHXXLBKTPJW-JLPGSUDCSA-N 0 0 488.609 5.955 50 30 JKEARN CCOC(=O)CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N ZINC000006378703 194425273 /nfs/dbraw/zinc/42/52/73/194425273.db2.gz MDYYRTUAZYWVPZ-UHFFFAOYSA-N 0 0 450.947 5.555 50 30 aggregator JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(C)c2)cc1OC ZINC000006442942 194426411 /nfs/dbraw/zinc/42/64/11/194426411.db2.gz GDWCEWASJYQVSY-ZBLYBZFDSA-N 0 0 475.585 5.325 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccccc3F)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000006245541 194422103 /nfs/dbraw/zinc/42/21/03/194422103.db2.gz KXMGXIIFFUFPFI-AJBULDERSA-N 0 0 495.606 5.968 50 30 JKEARN CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000008214690 194437279 /nfs/dbraw/zinc/43/72/79/194437279.db2.gz UDSFVOAUHKGBEK-CNQKSJKFSA-N 0 0 456.711 7.961 50 30 world JKEARN CCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)OCC)cc2)cc1 ZINC000008383557 194437721 /nfs/dbraw/zinc/43/77/21/194437721.db2.gz DJMLTASXHIZBGN-FGZHOGPDSA-N 0 0 498.616 6.133 50 30 JKEARN CCCCCCCCCCCCSCC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000008383720 194437907 /nfs/dbraw/zinc/43/79/07/194437907.db2.gz GNCWKXJHRXTPDL-UHFFFAOYSA-N 0 0 495.556 9.409 50 30 JKEARN C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000008396056 194440067 /nfs/dbraw/zinc/44/00/67/194440067.db2.gz DDWYTFPCQYLVIE-MFKUBSTISA-N 0 0 486.543 5.543 50 30 JKEARN CCCCCCCOc1ccc(/C=N/NC(=S)NCc2ccc(OCC(C)C)cc2)cc1 ZINC000008427507 194444260 /nfs/dbraw/zinc/44/42/60/194444260.db2.gz RIKOXVIDTFNMTR-TURZUDJPSA-N 0 0 455.668 6.069 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000008426780 194444296 /nfs/dbraw/zinc/44/42/96/194444296.db2.gz YXIPIWUNKAIHBQ-PNJMJVHGSA-N 0 0 477.561 5.037 50 30 JKEARN O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000008432432 194445449 /nfs/dbraw/zinc/44/54/49/194445449.db2.gz BRTVRXPAFKPDLP-CRICUBBOSA-N 0 0 452.451 6.824 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000008414893 194443202 /nfs/dbraw/zinc/44/32/02/194443202.db2.gz CIQFOLJJJDAKOJ-UZTOHYMASA-N 0 0 486.974 6.479 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1Cl ZINC000008439964 194447959 /nfs/dbraw/zinc/44/79/59/194447959.db2.gz LSUAUGWTOXEBTG-UHFFFAOYSA-N 0 0 455.970 6.671 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)cc3)c2C#N)cc1 ZINC000008442326 194449039 /nfs/dbraw/zinc/44/90/39/194449039.db2.gz IDGZGBATLMKWOX-UHFFFAOYSA-N 0 0 465.578 6.335 50 30 JKEARN CCc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)c(OC)c3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000008442341 194449093 /nfs/dbraw/zinc/44/90/93/194449093.db2.gz UZVJFSJORHKJAZ-NLDZOOGBSA-N 0 0 489.575 5.550 50 30 JKEARN CCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 ZINC000008444070 194449648 /nfs/dbraw/zinc/44/96/48/194449648.db2.gz WIJPZTBAKJNEFB-OLILMLBXSA-N 0 0 454.570 6.464 50 30 JKEARN CCCOc1ccccc1[C@H]1C2C(=O)C[C@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(C)=O ZINC000008444092 194449677 /nfs/dbraw/zinc/44/96/77/194449677.db2.gz RICWMZPGFQLAOW-UVDDSOTQSA-N 0 0 496.607 6.405 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)c(Br)cc1OCC#N ZINC000008437960 194446824 /nfs/dbraw/zinc/44/68/24/194446824.db2.gz PXVCIGFZDBSRSZ-QHCPKHFHSA-N 0 0 496.336 5.660 50 30 JKEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCc4ccc([N+](=O)[O-])cc4)nnc3c2CO1 ZINC000009015842 194506054 /nfs/dbraw/zinc/50/60/54/194506054.db2.gz QUCPZFHXIYVMHW-UHFFFAOYSA-N 0 0 486.557 5.396 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(F)cc2)n(Cc2ccco2)c(-c2ccccc2)c1-c1ccccc1 ZINC000009113128 194533088 /nfs/dbraw/zinc/53/30/88/194533088.db2.gz LKIUOEIZNDXENT-UHFFFAOYSA-N 0 0 461.496 6.726 50 30 JKEARN COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)OCc2ccccc2)c1C#N ZINC000009144839 194566226 /nfs/dbraw/zinc/56/62/26/194566226.db2.gz LIWMCTSGLNFLAQ-UHFFFAOYSA-N 0 0 466.562 6.131 50 30 JKEARN Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n(C2CCCCC2)c1C ZINC000009201608 194592342 /nfs/dbraw/zinc/59/23/42/194592342.db2.gz LGHZAQGJCYWKOD-OAQYLSRUSA-N 0 0 469.655 5.205 50 30 JKEARN N#Cc1c(SCC(=O)NCCc2ccccc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2 ZINC000009246643 194632181 /nfs/dbraw/zinc/63/21/81/194632181.db2.gz UUUYONVUCCVBNN-UHFFFAOYSA-N 0 0 462.018 5.603 50 30 JKEARN N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)c1cccc(Cl)c1 ZINC000009419511 194764304 /nfs/dbraw/zinc/76/43/04/194764304.db2.gz DXCRQYJFHQJMKB-UHFFFAOYSA-N 0 0 466.893 5.893 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3cccc4ccccc43)n2)cc1 ZINC000009423840 194765786 /nfs/dbraw/zinc/76/57/86/194765786.db2.gz QCIAHJIVLRMRQU-UHFFFAOYSA-N 0 0 450.485 7.093 50 30 JKEARN Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)n(C2CCCC2)c1C ZINC000009641997 194847067 /nfs/dbraw/zinc/84/70/67/194847067.db2.gz SLQWCTCODLLAKA-UHFFFAOYSA-N 0 0 451.596 5.277 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)cc1 ZINC000009664171 194861692 /nfs/dbraw/zinc/86/16/92/194861692.db2.gz RUXXZNPQNMWPFP-UHFFFAOYSA-N 0 0 459.962 5.249 50 30 JKEARN N#Cc1ccc(CSc2ccccc2C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 ZINC000009742121 194935582 /nfs/dbraw/zinc/93/55/82/194935582.db2.gz DBBVWEFLFROKDS-UHFFFAOYSA-N 0 0 479.609 6.088 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2C2CCCCC2)cc1 ZINC000009791769 194966813 /nfs/dbraw/zinc/96/68/13/194966813.db2.gz QAJXROAPPWLOLN-UHFFFAOYSA-N 0 0 493.658 5.612 50 30 JKEARN C[C@@H]1CCc2sc(N3C(=O)[C@@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)c(C#N)c2C1 ZINC000009860905 195001643 /nfs/dbraw/zinc/00/16/43/195001643.db2.gz KASVCBMQFRDCIL-XWBAKMMSSA-N 0 0 450.563 5.141 50 30 JKEARN Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@H]2c2ccc(OCC#N)cc2)cc1 ZINC000009891785 195015193 /nfs/dbraw/zinc/01/51/93/195015193.db2.gz JUEFFEDFEAMICR-GDLZYMKVSA-N 0 0 459.549 6.263 50 30 JKEARN C=CCN(C(=O)CSc1nc2ccccc2o1)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 ZINC000012615725 195055019 /nfs/dbraw/zinc/05/50/19/195055019.db2.gz XMAFIDZQZIXGMJ-UHFFFAOYSA-N 0 0 489.666 7.310 50 30 JKEARN C=CCN(C(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1 ZINC000012636985 195068205 /nfs/dbraw/zinc/06/82/05/195068205.db2.gz NKSQTDJZPONWQQ-UHFFFAOYSA-N 0 0 491.569 6.841 50 30 JKEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)c1C ZINC000012638017 195068729 /nfs/dbraw/zinc/06/87/29/195068729.db2.gz WOSCBBRJCUMUQG-UHFFFAOYSA-N 0 0 482.005 5.752 50 30 JKEARN COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2[C@H]2CCCC[C@@H]2C)cc1 ZINC000012641591 195071470 /nfs/dbraw/zinc/07/14/70/195071470.db2.gz RXFCJJLHEUHROV-IXFSTUDKSA-N 0 0 475.618 5.696 50 30 JKEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000012642456 195071905 /nfs/dbraw/zinc/07/19/05/195071905.db2.gz IIHQLEOUWKBPEP-KQWNVCNZSA-N 0 0 456.571 5.500 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000012643070 195072420 /nfs/dbraw/zinc/07/24/20/195072420.db2.gz FHTAULQSKYGAJK-OAQYLSRUSA-N 0 0 472.755 6.425 50 30 JKEARN COC(=O)C1=C2N(C)c3ccccc3N2C(Nc2ccc(C)cc2)=N[C@@]1(c1ccccc1)C(F)(F)F ZINC000012644172 195072924 /nfs/dbraw/zinc/07/29/24/195072924.db2.gz AWJWWHVRPOCSLF-AREMUKBSSA-N 0 0 492.501 5.385 50 30 JKEARN CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012644236 195073110 /nfs/dbraw/zinc/07/31/10/195073110.db2.gz GIXGMDZAIJGHJH-ONNFQVAWSA-N 0 0 491.496 5.344 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012648794 195075022 /nfs/dbraw/zinc/07/50/22/195075022.db2.gz UHSZUPHJTPXZPU-KCWXNJEJSA-N 0 0 481.552 6.214 50 30 JKEARN O=C(C1=C2SC=C(c3ccc(Br)cc3)N2CC1)c1ccc(Br)cc1 ZINC000012651128 195075986 /nfs/dbraw/zinc/07/59/86/195075986.db2.gz MAFONZLFHSEUHQ-UHFFFAOYSA-N 0 0 463.194 6.057 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1 ZINC000012652204 195076490 /nfs/dbraw/zinc/07/64/90/195076490.db2.gz VKEWOQQUDFPETM-AREMUKBSSA-N 0 0 458.945 6.169 50 30 JKEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2OC)cc1 ZINC000012652192 195076513 /nfs/dbraw/zinc/07/65/13/195076513.db2.gz OHLFTUPCRKSWPZ-MHZLTWQESA-N 0 0 454.526 5.525 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1OC ZINC000012652439 195076747 /nfs/dbraw/zinc/07/67/47/195076747.db2.gz CPBMROYYKZBPEP-DNOBIOAJSA-N 0 0 471.557 5.782 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1OC ZINC000012652443 195076784 /nfs/dbraw/zinc/07/67/84/195076784.db2.gz CPBMROYYKZBPEP-MYUZEXMDSA-N 0 0 471.557 5.782 50 30 JKEARN O=C(c1ccco1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000012652288 195076789 /nfs/dbraw/zinc/07/67/89/195076789.db2.gz TWVMTKPJRZUAKB-CLYVBNDRSA-N 0 0 484.939 6.740 50 30 JKEARN COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 ZINC000012652474 195076800 /nfs/dbraw/zinc/07/68/00/195076800.db2.gz XPLWTFSJSCXAMC-ACSYHNTCSA-N 0 0 466.537 6.455 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3cccc(SC)c3)N(C)C2=O)ccc1OCc1ccccc1 ZINC000012630232 195062387 /nfs/dbraw/zinc/06/23/87/195062387.db2.gz BSUCMSYGDPCTFP-BOSNEQTGSA-N 0 0 476.623 6.230 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccc(Cl)cc4)nn32)cc1OC ZINC000012633191 195065396 /nfs/dbraw/zinc/06/53/96/195065396.db2.gz FJQPVICFGPNVGN-QFIPXVFZSA-N 0 0 464.953 5.274 50 30 JKEARN Cc1cccc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)nc21 ZINC000012634231 195065792 /nfs/dbraw/zinc/06/57/92/195065792.db2.gz KBKPGUGRKZPKJJ-OAQYLSRUSA-N 0 0 460.942 6.041 50 30 JKEARN N#CCCN(C(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccco1)c1ccccc1 ZINC000012660022 195079948 /nfs/dbraw/zinc/07/99/48/195079948.db2.gz VGIDPGIUZDLWFF-XUTLUUPISA-N 0 0 491.547 5.808 50 30 JKEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1COC(=O)c1ccccc1 ZINC000012660227 195080141 /nfs/dbraw/zinc/08/01/41/195080141.db2.gz NLWIDYSIBNZSQY-IGAPKSLYSA-N 0 0 464.602 6.521 50 30 biogenic JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCc3ccccc32)c1 ZINC000012680804 195084135 /nfs/dbraw/zinc/08/41/35/195084135.db2.gz SVTJFFOFDDOOIN-UHFFFAOYSA-N 0 0 487.408 5.578 50 30 JKEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3C)c12 ZINC000012686955 195086232 /nfs/dbraw/zinc/08/62/32/195086232.db2.gz BPGAYZBTBNVNET-CCEZHUSRSA-N 0 0 453.521 5.621 50 30 JKEARN COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1 ZINC000012696480 195090338 /nfs/dbraw/zinc/09/03/38/195090338.db2.gz RUXMYGRINWYXCB-UHFFFAOYSA-N 0 0 496.489 5.628 50 30 JKEARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccc2ccccc21)c1ccc(Br)cc1 ZINC000012657436 195078475 /nfs/dbraw/zinc/07/84/75/195078475.db2.gz TWRVTABSDZOXKW-OBGWFSINSA-N 0 0 479.377 7.351 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@@](C)(CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]54C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000012658331 195078631 /nfs/dbraw/zinc/07/86/31/195078631.db2.gz PNXIHWXLABLWJD-MKLOSFNMSA-N 0 0 482.705 6.421 50 30 biogenic,in-vitro JKEARN N#Cc1ccccc1-c1ccc(CSc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)cc1 ZINC000012743851 195101932 /nfs/dbraw/zinc/10/19/32/195101932.db2.gz LNWIKBSCLKMZPX-UHFFFAOYSA-N 0 0 494.624 5.396 50 30 JKEARN C[C@@H]1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)c2ccccc2S1 ZINC000012801640 195139646 /nfs/dbraw/zinc/13/96/46/195139646.db2.gz ZVCMQQGQGQJBLV-GOSISDBHSA-N 0 0 498.633 5.267 50 30 JKEARN Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000012815111 195146493 /nfs/dbraw/zinc/14/64/93/195146493.db2.gz FYTHNMZESCPKJW-UHFFFAOYSA-N 0 0 484.547 5.357 50 30 JKEARN COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2n1 ZINC000012844915 195151779 /nfs/dbraw/zinc/15/17/79/195151779.db2.gz IHHQCNUFABGPMM-UHFFFAOYSA-N 0 0 497.502 5.488 50 30 JKEARN CC(C)(C)[C@@H]1CCc2nc(SCCCC(=O)c3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000012855762 195157288 /nfs/dbraw/zinc/15/72/88/195157288.db2.gz BXNNKAXQBUCOEJ-LJQANCHMSA-N 0 0 492.685 7.727 50 30 JKEARN CC(C)(C)[C@H]1CCc2nc(SCCO[C@H]3CCCCO3)c(C#N)c(-c3cccs3)c2C1 ZINC000012855791 195157530 /nfs/dbraw/zinc/15/75/30/195157530.db2.gz KOKGGPSAYSHQSL-JTSKRJEESA-N 0 0 456.677 6.468 50 30 JKEARN CC(C)(C)[C@@H]1CCc2nc(SCCO[C@H]3CCCCO3)c(C#N)c(-c3cccs3)c2C1 ZINC000012855788 195157641 /nfs/dbraw/zinc/15/76/41/195157641.db2.gz KOKGGPSAYSHQSL-VGSWGCGISA-N 0 0 456.677 6.468 50 30 JKEARN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2C1 ZINC000012872016 195164188 /nfs/dbraw/zinc/16/41/88/195164188.db2.gz LHVOTBCQBLBMAB-GJIZTULQSA-N 0 0 482.705 6.709 50 30 biogenic JKEARN C[C@@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012895435 195175115 /nfs/dbraw/zinc/17/51/15/195175115.db2.gz DFVKFVZFSRRPAY-GFCCVEGCSA-N 0 0 458.996 5.711 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccc(Br)cc1 ZINC000020813211 195228840 /nfs/dbraw/zinc/22/88/40/195228840.db2.gz MGSSGUXLGMVAIV-UHFFFAOYSA-N 0 0 483.778 5.465 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Br)cc3)c(N)c2c1-c1ccccc1 ZINC000020814451 195229392 /nfs/dbraw/zinc/22/93/92/195229392.db2.gz JUWCRUSLOJGRGA-UHFFFAOYSA-N 0 0 464.348 5.014 50 30 JKEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)c3ccccc3Cl)CC1)CCCC2 ZINC000020827679 195229644 /nfs/dbraw/zinc/22/96/44/195229644.db2.gz DMYUDDFDJAYQAN-UHFFFAOYSA-N 0 0 456.977 5.115 50 30 aggregator JKEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=S)Nc3ccccc3)CC1)CCCC2 ZINC000020827212 195229720 /nfs/dbraw/zinc/22/97/20/195229720.db2.gz BSOCYHREKMXDNS-UHFFFAOYSA-N 0 0 453.615 5.018 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCC(Cc2ccccc2)CC1 ZINC000020891031 195237284 /nfs/dbraw/zinc/23/72/84/195237284.db2.gz KIKDQZJAZOCHBM-UHFFFAOYSA-N 0 0 473.960 6.498 50 30 JKEARN CCc1ccc2c(c1)-c1nnc(SCCC(C)C)nc1O[C@H](c1ccc(C#N)cc1)N2C(C)=O ZINC000021152828 195283966 /nfs/dbraw/zinc/28/39/66/195283966.db2.gz BOZSCKIDQOVHOD-RUZDIDTESA-N 0 0 473.602 5.555 50 30 JKEARN O=C1N/C(=N\c2ccc(O)cc2)S/C1=C\c1ccc(-c2ccc(Br)cc2)s1 ZINC000057434717 195342108 /nfs/dbraw/zinc/34/21/08/195342108.db2.gz HROOMONJJWLPGD-WQRHYEAKSA-N 0 0 457.374 5.775 50 30 JKEARN N#C[C@@H](COC(=O)CCc1ncc(-c2ccccc2Br)o1)Cc1ccc(F)cc1 ZINC000058023054 195363043 /nfs/dbraw/zinc/36/30/43/195363043.db2.gz VLBMJCFVDLEMEX-INIZCTEOSA-N 0 0 457.299 5.101 50 30 JKEARN O=[N+]([O-])C(C(=C(Cl)Cl)N(Cc1ccccc1)Cc1ccccc1)=C1SCCS1 ZINC000058189464 195372617 /nfs/dbraw/zinc/37/26/17/195372617.db2.gz IKRKDRULZQHUKJ-UHFFFAOYSA-N 0 0 453.416 5.733 50 30 JKEARN CCN(CC)c1ccc(/C=C/C(=O)c2c(C)nc3ccc(Cl)cc3c2-c2ccccc2)cc1 ZINC000058268789 195375856 /nfs/dbraw/zinc/37/58/56/195375856.db2.gz XWJMIRMVNHIALI-QGOAFFKASA-N 0 0 455.001 7.606 50 30 JKEARN C#CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2)N(CCCOC)C1=O ZINC000059143930 195393111 /nfs/dbraw/zinc/39/31/11/195393111.db2.gz QJUIRAHWOJHUQU-NKDOTSDESA-N 0 0 456.567 5.492 50 30 JKEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000059528274 195409036 /nfs/dbraw/zinc/40/90/36/195409036.db2.gz XLEAHFGHZIICHX-YJEIEFPCSA-N 0 0 493.966 5.410 50 30 JKEARN CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)S2)cc1 ZINC000059949037 195413836 /nfs/dbraw/zinc/41/38/36/195413836.db2.gz FQXRJTOIMXCACS-UYRXBGFRSA-N 0 0 456.976 6.375 50 30 JKEARN OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681673 129919151 /nfs/dbraw/zinc/91/91/51/129919151.db2.gz FQTWAKFTSLUFFS-UHFFFAOYSA-N 0 0 478.142 5.768 50 30 JKEARN CCc1ccc(C(=CCc2cccc([N+](=O)[O-])c2)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000096022891 129953618 /nfs/dbraw/zinc/95/36/18/129953618.db2.gz AYTHNDOXMYRSQP-FPRKGNEXSA-N 0 0 461.434 5.503 50 30 JKEARN C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1 ZINC000096113989 129961844 /nfs/dbraw/zinc/96/18/44/129961844.db2.gz CBOJHCKPDKKUQJ-OZXSUGGESA-N 0 0 453.494 5.280 50 30 biogenic JKEARN N#Cc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4cccc(C(F)(F)F)c4)C3=O)cc2)c1 ZINC000096281713 130028553 /nfs/dbraw/zinc/02/85/53/130028553.db2.gz OIOQELPVPCRLEA-UHFFFAOYSA-N 0 0 478.474 5.662 50 30 JKEARN N#Cc1cccc([C@@H](CC(=O)NC[C@@H]2COc3ccccc3O2)c2c[nH]c3ccccc32)c1Cl ZINC000096289135 130034248 /nfs/dbraw/zinc/03/42/48/130034248.db2.gz QNBSDPNJLUPFKR-WIYYLYMNSA-N 0 0 471.944 5.171 50 30 JKEARN N#Cc1cccc([C@@H](CC(=O)NC[C@H]2COc3ccccc3O2)c2c[nH]c3ccccc32)c1Cl ZINC000096289137 130034262 /nfs/dbraw/zinc/03/42/62/130034262.db2.gz QNBSDPNJLUPFKR-GHTZIAJQSA-N 0 0 471.944 5.171 50 30 JKEARN N#Cc1cccc([C@H](CC(=O)N2CCCC2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1Cl ZINC000096292495 130045176 /nfs/dbraw/zinc/04/51/76/130045176.db2.gz WYDXNWQKSNBSON-VWLOTQADSA-N 0 0 485.990 6.498 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4F)nn32)cc1OC ZINC000096319741 130064616 /nfs/dbraw/zinc/06/46/16/130064616.db2.gz NWQAENFCTTXOJJ-QHCPKHFHSA-N 0 0 494.592 5.385 50 30 JKEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000096346564 130074053 /nfs/dbraw/zinc/07/40/53/130074053.db2.gz MAKRYRMXVIVMDF-IZZNHLLZSA-N 0 0 460.581 5.729 50 30 JKEARN Cc1cc(C)c(Cc2c(C)c(/C=N/O)c(C)c(-c3c(C)cc(C)c(/C=N/O)c3C)c2C)c(C)c1/C=N/O ZINC000102206893 130114958 /nfs/dbraw/zinc/11/49/58/130114958.db2.gz HEPIDLVQZBIIFB-FFVAXVHYSA-N 0 0 499.655 7.144 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000102369337 130124217 /nfs/dbraw/zinc/12/42/17/130124217.db2.gz HMEAAQVTTGFBDC-SBXHHDGASA-N 0 0 460.530 5.520 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OC(C)C ZINC000102377678 130124797 /nfs/dbraw/zinc/12/47/97/130124797.db2.gz AYQQQYDKRHBXBN-UUALVTFQSA-N 0 0 498.623 6.097 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3cccc(OC)c3)C2=O)cc1 ZINC000102436270 130131035 /nfs/dbraw/zinc/13/10/35/130131035.db2.gz INJOTUAQTBNYJJ-QHCPKHFHSA-N 0 0 483.634 5.317 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1C ZINC000102435858 130131045 /nfs/dbraw/zinc/13/10/45/130131045.db2.gz HBTYSIDPMYRFBE-IUKMQXEJSA-N 0 0 456.542 5.191 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000102484600 130138399 /nfs/dbraw/zinc/13/83/99/130138399.db2.gz HJFMTGKOGZUQIY-MOBKVPTQSA-N 0 0 456.523 5.240 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102484662 130138427 /nfs/dbraw/zinc/13/84/27/130138427.db2.gz IOGWSDRZOPWDCL-OBVHCKHUSA-N 0 0 460.511 5.141 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000102484767 130139002 /nfs/dbraw/zinc/13/90/02/130139002.db2.gz MMLQPVKQTFYXMB-COUQNMRISA-N 0 0 488.540 5.687 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102486435 130140785 /nfs/dbraw/zinc/14/07/85/130140785.db2.gz UEIAWULNEOUWDL-AIKCTZLLSA-N 0 0 494.374 5.939 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102488197 130142094 /nfs/dbraw/zinc/14/20/94/130142094.db2.gz XCRZYVOYEBSMMR-MOBKVPTQSA-N 0 0 490.968 5.893 50 30 JKEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102489346 130142845 /nfs/dbraw/zinc/14/28/45/130142845.db2.gz FEVHXGNRKHNIOJ-HOGKFDNTSA-N 0 0 491.415 5.074 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000102490094 130144055 /nfs/dbraw/zinc/14/40/55/130144055.db2.gz YAAAJCVYGKUIJT-ZHHPLPSFSA-N 0 0 470.550 5.630 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102495060 130149138 /nfs/dbraw/zinc/14/91/38/130149138.db2.gz JXTPMKKUQLFATP-NHFXJNLRSA-N 0 0 484.961 5.057 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)sc2c1 ZINC000102500038 130153883 /nfs/dbraw/zinc/15/38/83/130153883.db2.gz VVSAVHQWLQBMOL-MRJHHRETSA-N 0 0 460.942 5.884 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102500804 130154899 /nfs/dbraw/zinc/15/48/99/130154899.db2.gz WPEUWDHGWKUDPK-ONQGDUAMSA-N 0 0 495.531 5.495 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102500813 130155083 /nfs/dbraw/zinc/15/50/83/130155083.db2.gz WPEUWDHGWKUDPK-UUALVTFQSA-N 0 0 495.531 5.495 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102504365 130158310 /nfs/dbraw/zinc/15/83/10/130158310.db2.gz VRYOJCFXSNVOLB-MOBKVPTQSA-N 0 0 456.523 5.240 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102505127 130158928 /nfs/dbraw/zinc/15/89/28/130158928.db2.gz AZKXKTNNOBSCNT-NXLSWJSLSA-N 0 0 468.578 6.354 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102504890 130158998 /nfs/dbraw/zinc/15/89/98/130158998.db2.gz IMMQFLMKCQUHAV-QKJBWNOYSA-N 0 0 482.605 6.663 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)C)cc2)sc1C ZINC000102507585 130161912 /nfs/dbraw/zinc/16/19/12/130161912.db2.gz GJQFWRLROUOCDO-JBCNATCCSA-N 0 0 466.990 6.163 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102507666 130162112 /nfs/dbraw/zinc/16/21/12/130162112.db2.gz HQLIABGYUMNZAH-AYWGPLOBSA-N 0 0 454.551 5.848 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102509049 130163102 /nfs/dbraw/zinc/16/31/02/130163102.db2.gz QAYZEYAIHGWCBP-HOGKFDNTSA-N 0 0 488.565 5.822 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102520692 130172954 /nfs/dbraw/zinc/17/29/54/130172954.db2.gz DPXDUSTZJSXYIE-KXDYMIPJSA-N 0 0 467.565 5.237 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102521208 130173690 /nfs/dbraw/zinc/17/36/90/130173690.db2.gz YORGSINLQKBSEJ-JBCNATCCSA-N 0 0 492.597 6.421 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102524298 130176514 /nfs/dbraw/zinc/17/65/14/130176514.db2.gz YGPLIFMVKJUYLV-AYWGPLOBSA-N 0 0 470.550 5.548 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC ZINC000102524814 130177529 /nfs/dbraw/zinc/17/75/29/130177529.db2.gz OOXJYNXIKUMOTE-MRJHHRETSA-N 0 0 490.512 5.079 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102525480 130177678 /nfs/dbraw/zinc/17/76/78/130177678.db2.gz HMYUUOGIGAUVKA-BFLOGMOSSA-N 0 0 487.552 5.404 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102525948 130178385 /nfs/dbraw/zinc/17/83/85/130178385.db2.gz YGYNBQJKRKRKQH-SBXHHDGASA-N 0 0 498.604 6.229 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102528444 130180897 /nfs/dbraw/zinc/18/08/97/130180897.db2.gz USIJYJLHIBETBV-ZHHPLPSFSA-N 0 0 470.550 5.548 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102530585 130184169 /nfs/dbraw/zinc/18/41/69/130184169.db2.gz CWSMNHSVMDSKAB-SBXHHDGASA-N 0 0 484.577 6.055 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102535490 130190242 /nfs/dbraw/zinc/19/02/42/130190242.db2.gz YVHVGGHNDAOMJH-HOGKFDNTSA-N 0 0 476.598 5.692 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102540866 130196371 /nfs/dbraw/zinc/19/63/71/130196371.db2.gz HOAMPDNUGLTPGQ-OBVHCKHUSA-N 0 0 460.511 5.141 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102541533 130197412 /nfs/dbraw/zinc/19/74/12/130197412.db2.gz VEHVHBHLPPBNKA-AYWGPLOBSA-N 0 0 490.625 6.082 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)C=Cc1ccccc1 ZINC000102542267 130198046 /nfs/dbraw/zinc/19/80/46/130198046.db2.gz VCYOSUKANVUELY-RIGPGGCQSA-N 0 0 494.425 5.796 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102542952 130199104 /nfs/dbraw/zinc/19/91/04/130199104.db2.gz PMNAFTWSQHUSPT-IIHDFJPDSA-N 0 0 473.956 5.328 50 30 JKEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102543478 130199457 /nfs/dbraw/zinc/19/94/57/130199457.db2.gz JTPZCYABQWLUPO-IOUQRVAPSA-N 0 0 469.537 5.031 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000102548133 130202010 /nfs/dbraw/zinc/20/20/10/130202010.db2.gz WJKOFGVMZDRSOV-WOOAAIBNSA-N 0 0 462.716 5.862 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000102548750 130202407 /nfs/dbraw/zinc/20/24/07/130202407.db2.gz BNGWDDPRWIAJNV-CJJGVWJISA-N 0 0 483.520 5.690 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000102548741 130202435 /nfs/dbraw/zinc/20/24/35/130202435.db2.gz BNGWDDPRWIAJNV-CZNAVJSXSA-N 0 0 483.520 5.690 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000102555541 130205409 /nfs/dbraw/zinc/20/54/09/130205409.db2.gz VBSARBPPMGRIJZ-STNVRERYSA-N 0 0 468.553 5.497 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)[C@H](C(=O)OC)[C@H](C)C4)ccc21 ZINC000102560318 130209092 /nfs/dbraw/zinc/20/90/92/130209092.db2.gz YBTJRSSOHJZJLW-LNSFUUPVSA-N 0 0 479.580 6.045 50 30 JKEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102580653 130216431 /nfs/dbraw/zinc/21/64/31/130216431.db2.gz IBNYBJIDOIQODN-HOGKFDNTSA-N 0 0 478.342 5.474 50 30 JKEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102580657 130216522 /nfs/dbraw/zinc/21/65/22/130216522.db2.gz IBNYBJIDOIQODN-MOBKVPTQSA-N 0 0 478.342 5.474 50 30 JKEARN Cc1nn(CCc2nc(-c3ccco3)cs2)c2c1[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000102638746 130228657 /nfs/dbraw/zinc/22/86/57/130228657.db2.gz CQLFUJUFROQKAQ-RUZDIDTESA-N 0 0 484.625 6.351 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102643169 130229386 /nfs/dbraw/zinc/22/93/86/130229386.db2.gz ARMNLCNGJIXLCO-FGEDTZIGSA-N 0 0 497.591 5.811 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@H]2c1ccccc1 ZINC000102646644 130230159 /nfs/dbraw/zinc/23/01/59/130230159.db2.gz YLKYHSMWIXOTNT-RRPNLBNLSA-N 0 0 450.538 6.172 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102650180 130231415 /nfs/dbraw/zinc/23/14/15/130231415.db2.gz PMNAFTWSQHUSPT-NEMSTITPSA-N 0 0 473.956 5.328 50 30 JKEARN O=C(NCc1ccccc1)c1c(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 ZINC000102656322 130233469 /nfs/dbraw/zinc/23/34/69/130233469.db2.gz XUZLTRQDLMKBFM-STBIYBPSSA-N 0 0 485.565 6.476 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102680615 130236329 /nfs/dbraw/zinc/23/63/29/130236329.db2.gz VNLXBWGQRVXUKG-HOGKFDNTSA-N 0 0 451.444 5.949 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000102690338 130237737 /nfs/dbraw/zinc/23/77/37/130237737.db2.gz VKVTXRRYDVYQSH-MRJHHRETSA-N 0 0 481.346 5.495 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000102693153 130239588 /nfs/dbraw/zinc/23/95/88/130239588.db2.gz MFWFRKWDSWLNCK-ZHHPLPSFSA-N 0 0 488.565 5.867 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102694991 130241704 /nfs/dbraw/zinc/24/17/04/130241704.db2.gz XTVIFCJVBLGNDZ-JBCNATCCSA-N 0 0 495.373 5.669 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000102695416 130241921 /nfs/dbraw/zinc/24/19/21/130241921.db2.gz GYISIHUXIQBZSZ-CJJGVWJISA-N 0 0 483.520 5.690 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000102697595 130244588 /nfs/dbraw/zinc/24/45/88/130244588.db2.gz YMBRJYWCCMCUPX-NPJIAGGLSA-N 0 0 474.532 5.330 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)ccc1OCc1ccccc1 ZINC000102698437 130244767 /nfs/dbraw/zinc/24/47/67/130244767.db2.gz ZAJZGURVEKVQNQ-CJJGVWJISA-N 0 0 496.588 5.652 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000102733625 130277917 /nfs/dbraw/zinc/27/79/17/130277917.db2.gz AUEQMAWTYIHNAD-IUKMQXEJSA-N 0 0 490.987 5.844 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)cc2)c1 ZINC000102733849 130278191 /nfs/dbraw/zinc/27/81/91/130278191.db2.gz QBZYMFUMKYPPFK-CJJGVWJISA-N 0 0 480.520 5.184 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102735123 130279310 /nfs/dbraw/zinc/27/93/10/130279310.db2.gz GIJWIBFUUBMVLW-JLPDLQRYSA-N 0 0 467.565 5.755 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102735088 130279405 /nfs/dbraw/zinc/27/94/05/130279405.db2.gz WPQPFNIZWSKDNN-KXDYMIPJSA-N 0 0 481.592 5.929 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccccc3)sc2c1 ZINC000102735278 130279798 /nfs/dbraw/zinc/27/97/98/130279798.db2.gz WUPTWVVBASPRJK-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102735436 130280089 /nfs/dbraw/zinc/28/00/89/130280089.db2.gz GPJGTWMOIIVBCG-IXBTYZTBSA-N 0 0 474.582 5.390 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102770902 130295361 /nfs/dbraw/zinc/29/53/61/130295361.db2.gz AFNGIQRNZACZSV-LODGOHBISA-N 0 0 481.592 5.798 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770843 130295367 /nfs/dbraw/zinc/29/53/67/130295367.db2.gz PRYFFHBBNMFPEQ-KXCNXCNDSA-N 0 0 499.611 5.016 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102771007 130295383 /nfs/dbraw/zinc/29/53/83/130295383.db2.gz ZQYWRMVSXFPHDS-NEMSTITPSA-N 0 0 496.588 5.863 50 30 JKEARN CCCCCCCCNC(=O)CSc1ccc(C(=O)Nc2ccccc2OC)cc1[N+](=O)[O-] ZINC000102770882 130295395 /nfs/dbraw/zinc/29/53/95/130295395.db2.gz WVFSJQVWYDYIKY-UHFFFAOYSA-N 0 0 473.595 5.425 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102771004 130295407 /nfs/dbraw/zinc/29/54/07/130295407.db2.gz ZQYWRMVSXFPHDS-OTQMSCLFSA-N 0 0 496.588 5.863 50 30 JKEARN CCCCCCCNC(=O)CSc1ccc(C(=O)Nc2ccccc2OC)cc1[N+](=O)[O-] ZINC000102770879 130295521 /nfs/dbraw/zinc/29/55/21/130295521.db2.gz GECJLFBVHDXVGF-UHFFFAOYSA-N 0 0 459.568 5.034 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000102771392 130295864 /nfs/dbraw/zinc/29/58/64/130295864.db2.gz VJDAGIGMGJIMDN-YMMFOPJESA-N 0 0 482.561 5.554 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000102771534 130296828 /nfs/dbraw/zinc/29/68/28/130296828.db2.gz WDXQDGJEOQSLJQ-JVZIKCOHSA-N 0 0 488.590 5.616 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CSCc1ccc(Cl)cc1)N2 ZINC000102775948 130298690 /nfs/dbraw/zinc/29/86/90/130298690.db2.gz OAGLUVNQZCXYKZ-QHCPKHFHSA-N 0 0 474.070 6.096 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102797420 130305955 /nfs/dbraw/zinc/30/59/55/130305955.db2.gz AHTFLIIBAIUIOD-UUALVTFQSA-N 0 0 492.531 5.504 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000102798973 130307585 /nfs/dbraw/zinc/30/75/85/130307585.db2.gz LYZAYIJICOXNDP-YDJIHCHBSA-N 0 0 484.961 5.057 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000102806369 130313469 /nfs/dbraw/zinc/31/34/69/130313469.db2.gz MDFZXFHRCVDYRY-HOGKFDNTSA-N 0 0 490.537 5.150 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000102817974 130315125 /nfs/dbraw/zinc/31/51/25/130315125.db2.gz LISLZSLYABEXLJ-UHFFFAOYSA-N 0 0 474.605 6.131 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc21 ZINC000102818036 130315458 /nfs/dbraw/zinc/31/54/58/130315458.db2.gz REUBNXJPUZOATK-UHFFFAOYSA-N 0 0 495.421 6.436 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(CCCC)cc2)c2nc3ccccc3nc21 ZINC000102818068 130315499 /nfs/dbraw/zinc/31/54/99/130315499.db2.gz PYYBSQUAZUWNTF-UHFFFAOYSA-N 0 0 486.660 7.406 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000102818173 130315514 /nfs/dbraw/zinc/31/55/14/130315514.db2.gz IQHLQQMOHUINSH-UHFFFAOYSA-N 0 0 474.605 5.935 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F ZINC000102841084 130320646 /nfs/dbraw/zinc/32/06/46/130320646.db2.gz BFFBWGDAWLRXLA-UHFFFAOYSA-N 0 0 468.279 5.576 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102858253 130328202 /nfs/dbraw/zinc/32/82/02/130328202.db2.gz PXRRSIQTBBRUAA-NHFXJNLRSA-N 0 0 478.551 5.001 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102859031 130329385 /nfs/dbraw/zinc/32/93/85/130329385.db2.gz GPKZMRMAPWARKL-NHFXJNLRSA-N 0 0 462.552 5.301 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000102860228 130331018 /nfs/dbraw/zinc/33/10/18/130331018.db2.gz PZFMEFDKIDOMOU-MOBKVPTQSA-N 0 0 483.442 5.349 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1Cl ZINC000102861830 130332531 /nfs/dbraw/zinc/33/25/31/130332531.db2.gz BRNZQVURBISBLC-WOOAAIBNSA-N 0 0 454.935 5.048 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102862285 130334419 /nfs/dbraw/zinc/33/44/19/130334419.db2.gz OXVPNGMYJTVOGP-NXLSWJSLSA-N 0 0 482.605 6.529 50 30 JKEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102863861 130335218 /nfs/dbraw/zinc/33/52/18/130335218.db2.gz ZEIDOMIVMXZGKS-ZLYDLHQSSA-N 0 0 483.564 5.073 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2cc(C(C)(C)C)on2)cc1 ZINC000102864742 130336401 /nfs/dbraw/zinc/33/64/01/130336401.db2.gz CQQVYMGMNGEKCO-JBCNATCCSA-N 0 0 495.373 5.669 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102865189 130337672 /nfs/dbraw/zinc/33/76/72/130337672.db2.gz SGLIYAPLBMRWQQ-YDJIHCHBSA-N 0 0 462.552 5.301 50 30 JKEARN O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2Cl)C1=C([O-])c1ccccc1 ZINC000102872766 130344228 /nfs/dbraw/zinc/34/42/28/130344228.db2.gz GFFIZMQBDHMOFF-YDJIHCHBSA-N 0 0 458.728 6.273 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3F)sc2c1 ZINC000102875404 130347685 /nfs/dbraw/zinc/34/76/85/130347685.db2.gz CSBQUAADPXFESC-MRJHHRETSA-N 0 0 460.486 5.070 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000102876982 130349739 /nfs/dbraw/zinc/34/97/39/130349739.db2.gz BTQAHSXTOZOYNH-YDJIHCHBSA-N 0 0 452.279 5.215 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102877357 130350380 /nfs/dbraw/zinc/35/03/80/130350380.db2.gz VZTIJQBJXBNQKR-SADKCHQCSA-N 0 0 471.494 5.139 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102877637 130350930 /nfs/dbraw/zinc/35/09/30/130350930.db2.gz DGGLKTPINJVCLY-XCSSDTEYSA-N 0 0 469.537 5.031 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102877710 130350980 /nfs/dbraw/zinc/35/09/80/130350980.db2.gz DVBKZBDKTUBJBV-MOBKVPTQSA-N 0 0 490.606 6.116 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102877953 130351659 /nfs/dbraw/zinc/35/16/59/130351659.db2.gz TVDHBUUVVCTSJQ-WOOAAIBNSA-N 0 0 454.935 5.048 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102881916 130359478 /nfs/dbraw/zinc/35/94/78/130359478.db2.gz SXVOEJUDIMGBDW-NPJIAGGLSA-N 0 0 490.987 5.879 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102882196 130360287 /nfs/dbraw/zinc/36/02/87/130360287.db2.gz VHLJQSVLTABINS-AYWGPLOBSA-N 0 0 490.531 6.324 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000102882934 130362132 /nfs/dbraw/zinc/36/21/32/130362132.db2.gz RIHXUNIHLUDUSV-JBCNATCCSA-N 0 0 481.017 6.337 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102884140 130365202 /nfs/dbraw/zinc/36/52/02/130365202.db2.gz VMWGITFZTRXDSC-IUKMQXEJSA-N 0 0 482.605 6.663 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1cccc(F)c1)c1ccccc1 ZINC000102884431 130365594 /nfs/dbraw/zinc/36/55/94/130365594.db2.gz UBSLJORTDKQHET-NHFXJNLRSA-N 0 0 452.279 5.215 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000102889746 130370982 /nfs/dbraw/zinc/37/09/82/130370982.db2.gz KNUAAKBPLFWAKV-SBXHHDGASA-N 0 0 484.577 5.884 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102892451 130374827 /nfs/dbraw/zinc/37/48/27/130374827.db2.gz ZNTKJGAJVYNHSF-BSQLHRRVSA-N 0 0 485.536 5.285 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102894861 130377278 /nfs/dbraw/zinc/37/72/78/130377278.db2.gz KAGTXJJKASNLPY-UUALVTFQSA-N 0 0 497.591 5.420 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102895134 130377441 /nfs/dbraw/zinc/37/74/41/130377441.db2.gz YAIGOBAICXDWBB-NPJIAGGLSA-N 0 0 456.542 5.053 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102895916 130377897 /nfs/dbraw/zinc/37/78/97/130377897.db2.gz YYUNSSNRDZPJSE-UUALVTFQSA-N 0 0 494.547 5.492 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000102897384 130379766 /nfs/dbraw/zinc/37/97/66/130379766.db2.gz TUQMNKGVQIPMTN-WRPQUVRJSA-N 0 0 498.560 5.255 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102926248 130397704 /nfs/dbraw/zinc/39/77/04/130397704.db2.gz NCCKBFHOWRJNBX-IUKMQXEJSA-N 0 0 482.492 5.410 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102926678 130398087 /nfs/dbraw/zinc/39/80/87/130398087.db2.gz YZYWSPAWAHYTQF-COUQNMRISA-N 0 0 488.540 5.687 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102933173 130414755 /nfs/dbraw/zinc/41/47/55/130414755.db2.gz BBEYTQMGOHPWPO-MRJHHRETSA-N 0 0 471.494 5.139 50 30 JKEARN Cc1c(C2=CCCCC2)c2ccccn2c1/C(=N/S(=O)(=O)c1ccc(F)cc1)c1ccccc1 ZINC000102940182 130420530 /nfs/dbraw/zinc/42/05/30/130420530.db2.gz FWXPKOSDPVFDHG-KDJFERLWSA-N 0 0 472.585 6.571 50 30 JKEARN CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000102987446 130438590 /nfs/dbraw/zinc/43/85/90/130438590.db2.gz LNJAXPFFMNHUMP-ITWZUIQWSA-N 0 0 486.571 5.664 50 30 JKEARN CCCCCCCCCCCC(=O)N(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(C)C ZINC000102999471 130445231 /nfs/dbraw/zinc/44/52/31/130445231.db2.gz BXMRMEPXLFLWSA-UHFFFAOYSA-N 0 0 468.682 6.966 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000103129405 130605469 /nfs/dbraw/zinc/60/54/69/130605469.db2.gz OXCLWRHTZCIGOG-NPJIAGGLSA-N 0 0 490.987 5.844 50 30 JKEARN C[C@@H](OC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc(O)cc1)CC2)C(=O)NC1(C#N)CCCCC1 ZINC000103140795 130606993 /nfs/dbraw/zinc/60/69/93/130606993.db2.gz TUAFYFNDFKTPAX-JUJXNAJKSA-N 0 0 495.579 5.315 50 30 JKEARN Cc1cc(C)c(N=C2C=C(NS(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)c(C)c1 ZINC000103321085 130626467 /nfs/dbraw/zinc/62/64/67/130626467.db2.gz VQPFRCRJRTVYBQ-KRUMMXJUSA-N 0 0 472.610 5.907 50 30 JKEARN O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 ZINC000103475038 130638369 /nfs/dbraw/zinc/63/83/69/130638369.db2.gz PMLDSAUUCZTYCH-HMILPKGGSA-N 0 0 470.956 7.100 50 30 JKEARN O=P(OCC(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F ZINC000103624396 130650101 /nfs/dbraw/zinc/65/01/01/130650101.db2.gz ZDOOXJCSVYVMQL-UHFFFAOYSA-N 0 0 494.087 5.737 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(CCC)SC3=NC2=O)cc1 ZINC000027533924 517340289 /nfs/dbraw/zinc/34/02/89/517340289.db2.gz PBJQCMPHBHVQQU-FODUTYMCSA-N 0 0 474.586 5.292 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCC ZINC000008426343 517553828 /nfs/dbraw/zinc/55/38/28/517553828.db2.gz UWKRAJJNSRRHLA-UHFFFAOYSA-N 0 0 464.720 6.407 50 30 JKEARN CCCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020134557 517557668 /nfs/dbraw/zinc/55/76/68/517557668.db2.gz HIUZJKFRFPWDBX-HXUWFJFHSA-N 0 0 483.634 5.270 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O ZINC000002419961 518139533 /nfs/dbraw/zinc/13/95/33/518139533.db2.gz UCJVDELOXFIOCA-VROXFSQNSA-N 0 0 487.335 6.214 50 30 JKEARN Brc1ccc(-c2ccc(C=NNc3ncnc4sc5c(c43)CCCC5)o2)cc1 ZINC000009344993 518208406 /nfs/dbraw/zinc/20/84/06/518208406.db2.gz MKZNPHZPHXBCMG-OPEKNORGSA-N 0 0 453.365 6.039 50 30 JKEARN Brc1ccc(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)cc1 ZINC000009280126 518209314 /nfs/dbraw/zinc/20/93/14/518209314.db2.gz QBRLAFDOLBUOSW-LUJVFJMUSA-N 0 0 480.409 7.555 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O ZINC000002987885 518264551 /nfs/dbraw/zinc/26/45/51/518264551.db2.gz UFAXHRFIBIDXCE-HYARGMPZSA-N 0 0 463.942 5.750 50 30 JKEARN C#CCOc1c(Br)cc(C=C2SC(Nc3ccc(C)c(C)c3)=NC2=O)cc1OC ZINC000002975167 518315162 /nfs/dbraw/zinc/31/51/62/518315162.db2.gz DCNRRQMSOZVMBE-UNOMPAQXSA-N 0 0 471.376 5.169 50 30 JKEARN C#CCOc1c(C=C2SC(Nc3ccccc3Cl)=NC2=O)cc(Br)cc1OC ZINC000015799630 518315796 /nfs/dbraw/zinc/31/57/96/518315796.db2.gz VXAKPUYWJDKNQK-YVLHZVERSA-N 0 0 477.767 5.206 50 30 JKEARN C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000002077265 518322946 /nfs/dbraw/zinc/32/29/46/518322946.db2.gz VQIZDIHIVUFXGQ-UHFFFAOYSA-N 0 0 461.602 5.413 50 30 JKEARN C#CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O ZINC000002123454 518330877 /nfs/dbraw/zinc/33/08/77/518330877.db2.gz JWDXCGIVWIVQDZ-IWIPYMOSSA-N 0 0 470.550 5.144 50 30 JKEARN C#Cc1cccc(NC(=O)c2ccc(Oc3ccc(NC(=O)c4cccc(C#C)c4)cc3)cc2)c1 ZINC000002924893 518366951 /nfs/dbraw/zinc/36/69/51/518366951.db2.gz AGGDBSZVYYSSJX-UHFFFAOYSA-N 0 0 456.501 5.946 50 30 JKEARN C(#Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1 ZINC000012375835 518368565 /nfs/dbraw/zinc/36/85/65/518368565.db2.gz UHXZMFKNJAOBKO-UHFFFAOYSA-N 0 0 496.613 8.210 50 30 JKEARN C(#Cc1ccccc1)c1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)o1 ZINC000009761217 518369047 /nfs/dbraw/zinc/36/90/47/518369047.db2.gz VIQHRFACJJMFNB-WJOKGBTCSA-N 0 0 453.541 7.112 50 30 JKEARN C(=[NH+][N-]c1cccc2cccnc21)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000009012869 518375337 /nfs/dbraw/zinc/37/53/37/518375337.db2.gz VYHKOMSJIOLONK-GDRVPNFISA-N 0 0 467.576 7.037 50 30 JKEARN C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1)\c1ccccc1 ZINC000009210572 518377628 /nfs/dbraw/zinc/37/76/28/518377628.db2.gz HQUYBEWGXSYUQS-FFWFIYGGSA-N 0 0 483.531 6.114 50 30 JKEARN CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C ZINC000011592578 518412327 /nfs/dbraw/zinc/41/23/27/518412327.db2.gz MBWXNTAXLNYFJB-ODDKJFTJSA-N 0 0 450.707 9.158 50 30 investigational JKEARN CC(=O)c1cccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)c1 ZINC000004108984 518414816 /nfs/dbraw/zinc/41/48/16/518414816.db2.gz SSELLHFMEXLDDE-SLJQUXCSSA-N 0 0 463.628 6.196 50 30 JKEARN C/C(=C\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccc2ccccc2c1 ZINC000012362124 518437789 /nfs/dbraw/zinc/43/77/89/518437789.db2.gz SFRLGPXRPBIXCS-JLVIMGNISA-N 0 0 494.414 5.580 50 30 JKEARN C/C(=N\N(C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccccc1O ZINC000012378744 518457738 /nfs/dbraw/zinc/45/77/38/518457738.db2.gz CLNKIAJQLZLLCD-STBIYBPSSA-N 0 0 473.374 6.139 50 30 JKEARN CC(N=Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(O)cc1 ZINC000012343294 518462648 /nfs/dbraw/zinc/46/26/48/518462648.db2.gz ICYGLAIYZZPFNC-LQKURTRISA-N 0 0 459.347 6.115 50 30 JKEARN CC(=NNc1cccc(C(F)(F)F)c1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000012369875 518464830 /nfs/dbraw/zinc/46/48/30/518464830.db2.gz YLJWLQVZATVWMS-IURWMYGYSA-N 0 0 487.831 7.188 50 30 JKEARN CC(N=Nc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2O)n1)c1ccccc1 ZINC000012362641 518464902 /nfs/dbraw/zinc/46/49/02/518464902.db2.gz OAKNVYQDMHBQJW-LQKURTRISA-N 0 0 459.347 6.115 50 30 JKEARN C/C(=N\OC(=O)c1cnn2c1nc(-c1ccc(C)cc1)cc2C(F)F)c1ccc(Br)cc1 ZINC000020394002 518469832 /nfs/dbraw/zinc/46/98/32/518469832.db2.gz FVMHXLVSRRLOLX-IPPBACCNSA-N 0 0 499.315 5.986 50 30 JKEARN C/C(=N\OCc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Oc1cccc(C(F)(F)F)c1 ZINC000012350960 518471536 /nfs/dbraw/zinc/47/15/36/518471536.db2.gz YFLKYMKXVZOENU-IURWMYGYSA-N 0 0 488.815 7.506 50 30 JKEARN CC(Nc1ccc(Cc2ccc(NC(C)=C3C(=O)C[C@@H]4[C@H]3C4(C)C)cc2)cc1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000070673878 518475162 /nfs/dbraw/zinc/47/51/62/518475162.db2.gz NJPFRICOUWQZCE-CFEDNXQJSA-N 0 0 494.679 7.139 50 30 biogenic JKEARN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 ZINC000014748074 518589965 /nfs/dbraw/zinc/58/99/65/518589965.db2.gz PNIAROCJGLHKFQ-SFHVURJKSA-N 0 0 487.604 5.662 50 30 JKEARN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1 ZINC000014742938 518590204 /nfs/dbraw/zinc/59/02/04/518590204.db2.gz VEBCVDADNIGFMH-HXUWFJFHSA-N 0 0 492.620 5.197 50 30 JKEARN C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OC)cc2)c1 ZINC000032720262 518597019 /nfs/dbraw/zinc/59/70/19/518597019.db2.gz CBRUIBZZJMINHW-UHFFFAOYSA-N 0 0 478.614 5.129 50 30 JKEARN C=C(C)COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(OC)c(OC)c2)c(O)c1 ZINC000011866375 518613244 /nfs/dbraw/zinc/61/32/44/518613244.db2.gz NZKVUVJEBMXLMV-UHFFFAOYSA-N 0 0 461.440 5.089 50 30 JKEARN C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccc(C)c(Cl)c3)c2c1 ZINC000015880479 518616433 /nfs/dbraw/zinc/61/64/33/518616433.db2.gz SETWDCJQBUJRNE-UHFFFAOYSA-N 0 0 461.945 7.277 50 30 JKEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccccc34)c(=O)oc2c1C ZINC000012296511 518617278 /nfs/dbraw/zinc/61/72/78/518617278.db2.gz UVLVMHWHQJBNAH-UHFFFAOYSA-N 0 0 458.558 5.138 50 30 biogenic JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)C[C@@H](C(C)C)OC3 ZINC000001127391 518626974 /nfs/dbraw/zinc/62/69/74/518626974.db2.gz JJFWKPGBDCPRIV-SFHVURJKSA-N 0 0 466.632 5.169 50 30 JKEARN C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]21 ZINC000008918247 518644656 /nfs/dbraw/zinc/64/46/56/518644656.db2.gz GPGLZMVBKWLKIY-FLCAFHNFSA-N 0 0 466.750 8.516 50 30 biogenic JKEARN C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-c3cccc(F)c3)cc2)cc1 ZINC000011787387 518650823 /nfs/dbraw/zinc/65/08/23/518650823.db2.gz FVCTXDUWXORQCQ-UHFFFAOYSA-N 0 0 486.974 6.862 50 30 JKEARN C=C(Cl)COc1ccc(CN(Cc2ccccn2)C(=O)c2ccc(-n3cccn3)cc2)cc1 ZINC000012152157 518651301 /nfs/dbraw/zinc/65/13/01/518651301.db2.gz IVVNIMIQVRHCJL-UHFFFAOYSA-N 0 0 458.949 5.241 50 30 JKEARN C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 ZINC000011782647 518651373 /nfs/dbraw/zinc/65/13/73/518651373.db2.gz ZEZKXUWKCSTTEF-UKTHLTGXSA-N 0 0 478.976 5.472 50 30 JKEARN C=C(Cl)CSc1nnc(CCNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(OC)cc1 ZINC000012151826 518653238 /nfs/dbraw/zinc/65/32/38/518653238.db2.gz XTJHUMMENCTLFR-UHFFFAOYSA-N 0 0 496.942 5.112 50 30 JKEARN C=C1S/C(=N\c2ccccc2Cl)N(C(=O)c2c(C)onc2-c2ccccc2Cl)C1(C)C ZINC000003467578 518667668 /nfs/dbraw/zinc/66/76/68/518667668.db2.gz WBOILIMSZJDVJD-ROMGYVFFSA-N 0 0 472.397 7.126 50 30 JKEARN C=CCCC(=O)NCc1nnc(SCc2cccc(C(F)(F)F)c2)n1-c1cccc(OC)c1 ZINC000014996845 518695906 /nfs/dbraw/zinc/69/59/06/518695906.db2.gz TUABJJQVHUTBDJ-UHFFFAOYSA-N 0 0 476.524 5.169 50 30 JKEARN C=CCC[C@@H](O)CN(CC)Cc1nn(-c2ccc(C)cc2)c2c1CN(Cc1ccc(F)cc1)CC2 ZINC000035927984 518714081 /nfs/dbraw/zinc/71/40/81/518714081.db2.gz JELPNHUNASJIPD-AREMUKBSSA-N 0 0 476.640 5.027 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@H]1CCCO1 ZINC000036304590 518716414 /nfs/dbraw/zinc/71/64/14/518716414.db2.gz OQDMEFALMFBRIB-SHQCIBLASA-N 0 0 491.632 5.290 50 30 JKEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303060 518716757 /nfs/dbraw/zinc/71/67/57/518716757.db2.gz YPETZWUOKNPGHF-XMMPIXPASA-N 0 0 463.622 5.311 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000036303008 518717421 /nfs/dbraw/zinc/71/74/21/518717421.db2.gz FXIXWDAPWYELSF-AOYPEHQESA-N 0 0 475.633 5.535 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308356 518718278 /nfs/dbraw/zinc/71/82/78/518718278.db2.gz KDUVUFLXLDUPSF-XMMPIXPASA-N 0 0 457.574 5.895 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306745 518718693 /nfs/dbraw/zinc/71/86/93/518718693.db2.gz AUJBTWKKGRQCNX-JOCHJYFZSA-N 0 0 475.564 5.941 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000036303005 518718731 /nfs/dbraw/zinc/71/87/31/518718731.db2.gz FXIXWDAPWYELSF-RSXGOPAZSA-N 0 0 475.633 5.535 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304069 518718812 /nfs/dbraw/zinc/71/88/12/518718812.db2.gz PTROSQNDHBFVFH-HSZRJFAPSA-N 0 0 493.554 6.174 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308157 518718950 /nfs/dbraw/zinc/71/89/50/518718950.db2.gz XLOHRPHJGWDISP-HSZRJFAPSA-N 0 0 457.574 5.802 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303677 518718997 /nfs/dbraw/zinc/71/89/97/518718997.db2.gz DFUYFHYXQNFWMU-XMMPIXPASA-N 0 0 492.019 6.549 50 30 JKEARN C=CCC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036302685 518724023 /nfs/dbraw/zinc/72/40/23/518724023.db2.gz VZMSUCHZXPOTSU-QFIPXVFZSA-N 0 0 485.575 5.281 50 30 JKEARN C=CCC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303118 518724257 /nfs/dbraw/zinc/72/42/57/518724257.db2.gz KVVWNHKATQHKKI-QFIPXVFZSA-N 0 0 467.585 5.142 50 30 JKEARN C=CCC[C@H](O)CN(CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307851 518724583 /nfs/dbraw/zinc/72/45/83/518724583.db2.gz BHYQFHGTPIKQBS-QHCPKHFHSA-N 0 0 481.612 5.703 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304717 518725047 /nfs/dbraw/zinc/72/50/47/518725047.db2.gz YDDUMLPXDXVEHX-VWLOTQADSA-N 0 0 471.601 6.204 50 30 JKEARN C=CCN(C(=O)Cc1csc(-c2ccccc2)n1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009467841 518735980 /nfs/dbraw/zinc/73/59/80/518735980.db2.gz LXMTWIXSYCSVGI-UHFFFAOYSA-N 0 0 495.651 5.099 50 30 JKEARN C=CCN(C(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CC)CC2)C1CCCC1 ZINC000037604622 518736049 /nfs/dbraw/zinc/73/60/49/518736049.db2.gz JXQJPQLPHYYOET-PXJZQJOASA-N 0 0 492.635 5.824 50 30 JKEARN C=CCN(C(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C1CC1)CC2)C1CCCC1 ZINC000037603061 518737657 /nfs/dbraw/zinc/73/76/57/518737657.db2.gz LUMCSVGUTXNTGR-VMPREFPWSA-N 0 0 486.656 5.685 50 30 JKEARN C=CCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012800384 518739158 /nfs/dbraw/zinc/73/91/58/518739158.db2.gz WXZYEDXYGCZWNY-UHFFFAOYSA-N 0 0 466.506 5.065 50 30 JKEARN C=CCN(C(=O)c1nc(-c2ccccc2)oc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009684997 518740092 /nfs/dbraw/zinc/74/00/92/518740092.db2.gz SDFUODUCGJYSBU-UHFFFAOYSA-N 0 0 479.583 5.010 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035798868 518745448 /nfs/dbraw/zinc/74/54/48/518745448.db2.gz IFCIJIQXCUVRLU-FOWTUZBSSA-N 0 0 489.597 5.222 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)c1ccc(C)cc1 ZINC000035808206 518746092 /nfs/dbraw/zinc/74/60/92/518746092.db2.gz GKCQMSXPHDULBD-UHFFFAOYSA-N 0 0 450.579 5.361 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)Nc1cccc(F)c1 ZINC000033627545 518746493 /nfs/dbraw/zinc/74/64/93/518746493.db2.gz BSROAIVOUJSJBK-UHFFFAOYSA-N 0 0 469.557 5.584 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1cccs1 ZINC000036117111 518752057 /nfs/dbraw/zinc/75/20/57/518752057.db2.gz SNCLGYYOGFYOQX-HSZRJFAPSA-N 0 0 494.682 5.766 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccccc1F ZINC000036119292 518752128 /nfs/dbraw/zinc/75/21/28/518752128.db2.gz TXVSWBQOBQHWNT-XMMPIXPASA-N 0 0 492.616 5.337 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1ccccc1 ZINC000036116039 518753924 /nfs/dbraw/zinc/75/39/24/518753924.db2.gz WNWGNDZYQCUBQF-HSZRJFAPSA-N 0 0 481.017 5.235 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)c1ccc(C)cc1 ZINC000036116041 518754319 /nfs/dbraw/zinc/75/43/19/518754319.db2.gz AQSFAIAHHFQMPG-XMMPIXPASA-N 0 0 495.044 5.543 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)c1cccc(F)c1 ZINC000036122152 518755157 /nfs/dbraw/zinc/75/51/57/518755157.db2.gz GOOSOPZBEJMWRO-HSZRJFAPSA-N 0 0 478.589 5.029 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1C)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035808932 518756058 /nfs/dbraw/zinc/75/60/58/518756058.db2.gz AQSXEAWIWKHMHJ-RUZDIDTESA-N 0 0 498.570 5.878 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1)C(=O)c1ccccc1 ZINC000036051469 518757105 /nfs/dbraw/zinc/75/71/05/518757105.db2.gz VFQOUGODBKEPKH-UHFFFAOYSA-N 0 0 484.987 5.768 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)c1ccc(Cl)cc1 ZINC000036051368 518757951 /nfs/dbraw/zinc/75/79/51/518757951.db2.gz IXZYXOKYNXPJBG-UHFFFAOYSA-N 0 0 499.014 6.076 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1)C(=O)NC(C)(C)C ZINC000036051516 518758065 /nfs/dbraw/zinc/75/80/65/518758065.db2.gz JFUJCCINJOIUEC-UHFFFAOYSA-N 0 0 480.012 5.436 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)c1cccs1 ZINC000036045009 518758705 /nfs/dbraw/zinc/75/87/05/518758705.db2.gz JXXKVCRWALIKMS-UHFFFAOYSA-N 0 0 456.571 5.176 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)c1ccc(C)cc1 ZINC000036045013 518758795 /nfs/dbraw/zinc/75/87/95/518758795.db2.gz YMQRQDRPGVSBLP-UHFFFAOYSA-N 0 0 464.569 5.423 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1cccc(Cl)c1)C(=O)C1CC1 ZINC000036058171 518759281 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C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009354479 519044176 /nfs/dbraw/zinc/04/41/76/519044176.db2.gz SQJFVPKAXPOZGM-XHCCPWGMSA-N 0 0 481.548 5.353 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000016733819 519044189 /nfs/dbraw/zinc/04/41/89/519044189.db2.gz VHGSOUCPIPGARW-RUZDIDTESA-N 0 0 488.540 5.510 50 30 JKEARN C=CCOc1ccc([C@@H]2Nc3ccc(Br)cc3-c3nnc(SC)nc3O2)cc1 ZINC000002824211 519044552 /nfs/dbraw/zinc/04/45/52/519044552.db2.gz DWGVCZBCWJREEB-GOSISDBHSA-N 0 0 457.353 5.091 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC ZINC000012193327 519044694 /nfs/dbraw/zinc/04/46/94/519044694.db2.gz GOYUANPYNTWXHO-CUNXSJBXSA-N 0 0 476.960 6.164 50 30 JKEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OCC ZINC000021726045 519044707 /nfs/dbraw/zinc/04/47/07/519044707.db2.gz BKLCQYSHMUFOTE-KRWDZBQOSA-N 0 0 460.559 5.228 50 30 JKEARN 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CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000000781259 519759413 /nfs/dbraw/zinc/75/94/13/519759413.db2.gz YNUDRUSAHYCTBC-AFMDSPMNSA-N 0 0 491.609 5.521 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000000781280 519759459 /nfs/dbraw/zinc/75/94/59/519759459.db2.gz XQBYPMQSPADUCF-UQBPGWFLSA-N 0 0 479.598 5.234 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000021946933 519759536 /nfs/dbraw/zinc/75/95/36/519759536.db2.gz CAVKKIXMARFHNL-OYUWMTPXSA-N 0 0 493.950 5.550 50 30 JKEARN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009436818 519762340 /nfs/dbraw/zinc/76/23/40/519762340.db2.gz JAOSPBYMHORTMR-DEOSSOPVSA-N 0 0 460.505 5.034 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009160135 519778524 /nfs/dbraw/zinc/77/85/24/519778524.db2.gz JIYCYHCORGNTCD-HSZRJFAPSA-N 0 0 497.378 5.954 50 30 JKEARN CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC=O ZINC000022008846 519830802 /nfs/dbraw/zinc/83/08/02/519830802.db2.gz VHFAMHWIQKTZMV-UHFFFAOYSA-N 0 0 454.545 6.926 50 30 in-vitro JKEARN CC(C)c1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(OCc4ccc(F)cc4)cc32)cc1 ZINC000020727779 519837869 /nfs/dbraw/zinc/83/78/69/519837869.db2.gz ZOWOSFTVCWVNSL-QCKNELIISA-N 0 0 491.632 6.780 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009424632 519839458 /nfs/dbraw/zinc/83/94/58/519839458.db2.gz WMXOBMJPTHBYAI-HFJWLAOPSA-N 0 0 468.553 5.307 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424043 519839483 /nfs/dbraw/zinc/83/94/83/519839483.db2.gz LOTRVKOGJVJPKW-WTYVLRPYSA-N 0 0 481.592 5.954 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009470649 519839488 /nfs/dbraw/zinc/83/94/88/519839488.db2.gz UCGWPDLVJQTSNA-SSOJOUAXSA-N 0 0 457.526 5.505 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000009413653 519839495 /nfs/dbraw/zinc/83/94/95/519839495.db2.gz MELFKUOWWCRIKU-HFJWLAOPSA-N 0 0 468.553 5.307 50 30 JKEARN CC(C)c1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009415320 519839685 /nfs/dbraw/zinc/83/96/85/519839685.db2.gz XFMBKONZRDJMLU-QHCPKHFHSA-N 0 0 485.653 6.386 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000009413628 519840188 /nfs/dbraw/zinc/84/01/88/519840188.db2.gz MELFKUOWWCRIKU-DWXRJYCRSA-N 0 0 468.553 5.307 50 30 JKEARN CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN(CCC#N)CCC#N)c1=S ZINC000025314936 519844432 /nfs/dbraw/zinc/84/44/32/519844432.db2.gz VCGFSBDWIMADPY-UHFFFAOYSA-N 0 0 499.471 6.587 50 30 JKEARN CCCC(=O)Oc1ccc([C@H]2c3c(ccc4ccccc43)NC3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000012419243 519881377 /nfs/dbraw/zinc/88/13/77/519881377.db2.gz MJMSWWMSKHLBBM-NDEPHWFRSA-N 0 0 483.608 7.145 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000021722958 519883960 /nfs/dbraw/zinc/88/39/60/519883960.db2.gz UAJJDGYVIRNGTM-PPHZAIPVSA-N 0 0 471.557 5.782 50 30 JKEARN CCCC/N=C(/c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012419333 519887204 /nfs/dbraw/zinc/88/72/04/519887204.db2.gz SZDCQMRPCDJBOZ-WEMUOSSPSA-N 0 0 486.597 6.711 50 30 JKEARN CCCC1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1 ZINC000008648245 519895176 /nfs/dbraw/zinc/89/51/76/519895176.db2.gz VVDJQPGLLWXQLH-KVOOEGMKSA-N 0 0 452.438 7.970 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000009272302 519927486 /nfs/dbraw/zinc/92/74/86/519927486.db2.gz PQSFPQGKFZKNRY-DLLPINGYSA-N 0 0 479.624 6.871 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1cccs1 ZINC000009057638 519927507 /nfs/dbraw/zinc/92/75/07/519927507.db2.gz IXPOBCVUTCJUTR-ACSYHNTCSA-N 0 0 488.628 7.368 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000018172549 519929049 /nfs/dbraw/zinc/92/90/49/519929049.db2.gz LULZNRUTKWRQKJ-UTONBFNKSA-N 0 0 492.663 7.784 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccccc1F ZINC000009332136 519929181 /nfs/dbraw/zinc/92/91/81/519929181.db2.gz VTEVKPLKNQIQAR-HEIROHQZSA-N 0 0 496.626 7.615 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1Cl ZINC000002772028 519974138 /nfs/dbraw/zinc/97/41/38/519974138.db2.gz BFWSYKPRSBAJEF-QMHKHESXSA-N 0 0 472.006 5.343 50 30 JKEARN CCCCCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccccc2)cc1 ZINC000033353701 519997481 /nfs/dbraw/zinc/99/74/81/519997481.db2.gz XTDQGGFIEHPPAQ-QNEJGDQOSA-N 0 0 450.711 10.742 50 30 JKEARN CCCCCCCCCCCCCCCCCCSCC/N=C/c1cc2ccccc2cc1O ZINC000033355493 519997595 /nfs/dbraw/zinc/99/75/95/519997595.db2.gz KVQAPAOSQYKKRV-QVAGMWBUSA-N 0 0 483.806 9.959 50 30 JKEARN CCCCCCCCCCCCCCCCSc1ccc(/C=N/c2cccc(OC)c2)cc1 ZINC000033354000 520003191 /nfs/dbraw/zinc/00/31/91/520003191.db2.gz ALTHCENJGMTDER-GKPLWNPISA-N 0 0 467.763 10.019 50 30 JKEARN CCCCCCCCCCOC(=O)CN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002062982 520019993 /nfs/dbraw/zinc/01/99/93/520019993.db2.gz PEZGZGHOQHBHKX-XQOSCOKLSA-N 0 0 473.613 5.563 50 30 JKEARN CCCCCCCCCCc1cc(-c2cccs2)sc1-c1ccc(Br)s1 ZINC000002525500 520025714 /nfs/dbraw/zinc/02/57/14/520025714.db2.gz LHZNRGNRMWICSY-UHFFFAOYSA-N 0 0 467.563 9.651 50 30 JKEARN CCCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC(C)(C)OC3 ZINC000002298293 520030295 /nfs/dbraw/zinc/03/02/95/520030295.db2.gz VAGILQKUHQPKET-UHFFFAOYSA-N 0 0 484.731 7.450 50 30 JKEARN CCCCCCCCNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000003021396 520035694 /nfs/dbraw/zinc/03/56/94/520035694.db2.gz REPLHNKQCUDCRQ-UHFFFAOYSA-N 0 0 465.413 6.599 50 30 JKEARN CCCCCCCCNC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002198567 520035936 /nfs/dbraw/zinc/03/59/36/520035936.db2.gz DZJACHQWTIKBNS-UHFFFAOYSA-N 0 0 459.594 5.314 50 30 JKEARN CCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1 ZINC000002079055 520039561 /nfs/dbraw/zinc/03/95/61/520039561.db2.gz DAABKNZBFIWMQL-UHFFFAOYSA-N 0 0 458.352 5.767 50 30 JKEARN CCCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)cc3)no2)cc1 ZINC000033354222 520041865 /nfs/dbraw/zinc/04/18/65/520041865.db2.gz GTMNKIPRPUIUHO-UHFFFAOYSA-N 0 0 450.623 8.102 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1 ZINC000003065095 520044054 /nfs/dbraw/zinc/04/40/54/520044054.db2.gz VURACRYGFCUWGR-JCMHNJIXSA-N 0 0 456.926 6.332 50 30 JKEARN CCCCCCCC[S@](=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N ZINC000033354246 520047409 /nfs/dbraw/zinc/04/74/09/520047409.db2.gz RZHNPCOZDQTZAN-GDLZYMKVSA-N 0 0 460.612 7.094 50 30 JKEARN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070692202 520048246 /nfs/dbraw/zinc/04/82/46/520048246.db2.gz RYQULPXHTIMWNN-JPBOBPJZSA-N 0 0 456.755 9.028 50 30 biogenic JKEARN CCCCCCCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccccc1Cl)c2=O ZINC000002254260 520051077 /nfs/dbraw/zinc/05/10/77/520051077.db2.gz GCLDBEWFIIKEJQ-UHFFFAOYSA-N 0 0 488.035 6.665 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc21 ZINC000002356143 520062050 /nfs/dbraw/zinc/06/20/50/520062050.db2.gz UUWLNTRRMHJRES-UHFFFAOYSA-N 0 0 462.550 5.300 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002397651 520062188 /nfs/dbraw/zinc/06/21/88/520062188.db2.gz FWJLTFHBTSJNQW-UHFFFAOYSA-N 0 0 462.550 5.300 50 30 JKEARN CCCCCCCOc1ccc(C=C2c3cc(C(C)=O)ccc3-c3ccc(C(C)=O)cc32)cc1 ZINC000003080567 520064322 /nfs/dbraw/zinc/06/43/22/520064322.db2.gz JABYUWBETXCNSK-UHFFFAOYSA-N 0 0 452.594 8.010 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC[C@@H](C(C)(C)C)C3 ZINC000002273249 520065911 /nfs/dbraw/zinc/06/59/11/520065911.db2.gz MOGHEGVBHMNWQC-HXUWFJFHSA-N 0 0 482.759 7.969 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 ZINC000002183458 520066427 /nfs/dbraw/zinc/06/64/27/520066427.db2.gz UWBUAXULKYPREU-OAQYLSRUSA-N 0 0 482.759 7.720 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@](C)(CC)OC3 ZINC000001816899 520066565 /nfs/dbraw/zinc/06/65/65/520066565.db2.gz FVJBHCRVUJVFAL-SANMLTNESA-N 0 0 486.703 6.760 50 30 JKEARN CCCCCCCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 ZINC000002410329 520071259 /nfs/dbraw/zinc/07/12/59/520071259.db2.gz MEDNGFSJWZCEPP-UHFFFAOYSA-N 0 0 491.444 6.277 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc([C@H](C)CC)cc2)c1=O ZINC000002412940 520071707 /nfs/dbraw/zinc/07/17/07/520071707.db2.gz AYQZILOHSAQFPO-HXUWFJFHSA-N 0 0 481.644 7.076 50 30 JKEARN CCN(C(=O)c1ccc(NC(=O)c2ccc(/N=C/c3cccc4ccccc34)cc2)cc1)c1ccccc1 ZINC000003143221 520086219 /nfs/dbraw/zinc/08/62/19/520086219.db2.gz WDJAWJDCNOHKNE-PPFNPFNJSA-N 0 0 497.598 7.509 50 30 JKEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000009471593 520095567 /nfs/dbraw/zinc/09/55/67/520095567.db2.gz MDDFIVJAURGONU-QFIPXVFZSA-N 0 0 492.023 5.340 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000013940775 520105523 /nfs/dbraw/zinc/10/55/23/520105523.db2.gz ZPHIGTLLTNNLPV-LQUAGZSJSA-N 0 0 474.026 5.889 50 30 JKEARN CC(CO)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000012436883 520149320 /nfs/dbraw/zinc/14/93/20/520149320.db2.gz SEIYRZPTGWLSDY-AUFGDNKASA-N 0 0 479.624 5.106 50 30 JKEARN CC/N=C1\S/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1CC ZINC000009311483 520206050 /nfs/dbraw/zinc/20/60/50/520206050.db2.gz RUCZDWRXGMMDHO-AWZYQSOKSA-N 0 0 458.414 6.309 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C ZINC000002772008 520207212 /nfs/dbraw/zinc/20/72/12/520207212.db2.gz NCKROOSKKDDKQJ-DCFHFQCYSA-N 0 0 475.585 5.327 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(OC)c1OC ZINC000002772114 520208153 /nfs/dbraw/zinc/20/81/53/520208153.db2.gz CQWYXVNTEIMBSB-QYBDOPJKSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002731841 520208292 /nfs/dbraw/zinc/20/82/92/520208292.db2.gz MYGPTVLOBSZFJE-FYSMJZIKSA-N 0 0 497.613 5.089 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000003098497 520208729 /nfs/dbraw/zinc/20/87/29/520208729.db2.gz GGVWPPCAJOGBRS-LXFBAYGMSA-N 0 0 472.629 5.848 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC ZINC000002772117 520208835 /nfs/dbraw/zinc/20/88/35/520208835.db2.gz CQWYXVNTEIMBSB-WXTAPIANSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)ccc1OC ZINC000002771968 520209286 /nfs/dbraw/zinc/20/92/86/520209286.db2.gz USMWQQWZNCAKQV-CLYVBNDRSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCCC)cc1 ZINC000009553496 520209372 /nfs/dbraw/zinc/20/93/72/520209372.db2.gz YFCOMOLRICEVBB-ZBLYBZFDSA-N 0 0 494.031 6.444 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC ZINC000002072151 520209451 /nfs/dbraw/zinc/20/94/51/520209451.db2.gz UFHCLTGHIDSXLO-WINIVTDRSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000020561879 520212029 /nfs/dbraw/zinc/21/20/29/520212029.db2.gz LTHNVTNWGAVCSG-YRSQORNKSA-N 0 0 489.568 5.045 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000002055208 520228641 /nfs/dbraw/zinc/22/86/41/520228641.db2.gz OOLQGCGKGUSZQQ-HXUWFJFHSA-N 0 0 450.406 6.331 50 30 JKEARN CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)[C@@H]1N1CCCCC1 ZINC000015861681 520245411 /nfs/dbraw/zinc/24/54/11/520245411.db2.gz HBLQSYVPXNNAOO-ZGTJORTRSA-N 0 0 479.999 7.117 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 ZINC000009775625 520254476 /nfs/dbraw/zinc/25/44/76/520254476.db2.gz FHPUMCJQFUVNEU-UHFFFAOYSA-N 0 0 478.007 7.369 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 ZINC000009777470 520255237 /nfs/dbraw/zinc/25/52/37/520255237.db2.gz ADQGYBURBXXBIE-UHFFFAOYSA-N 0 0 494.462 7.884 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccc(Cl)cc1)OCCCO4 ZINC000013576464 520255309 /nfs/dbraw/zinc/25/53/09/520255309.db2.gz GMHMAVDXZPFNSN-OAQYLSRUSA-N 0 0 461.989 6.141 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1cccc(Br)c1)OCO4 ZINC000009129069 520255776 /nfs/dbraw/zinc/25/57/76/520255776.db2.gz IWYMAYHPYXQRHB-IBGZPJMESA-N 0 0 478.386 5.817 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)C(c1ccc(Br)c([N+](=O)[O-])c1)C1=C(O2)C(=O)CC(C)(C)C1 ZINC000001051509 520255862 /nfs/dbraw/zinc/25/58/62/520255862.db2.gz KLNWZMCTQPAJAO-UHFFFAOYSA-N 0 0 474.351 5.758 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1cccc(F)c1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1 ZINC000009775638 520255883 /nfs/dbraw/zinc/25/58/83/520255883.db2.gz MYYZONFAPLTOBK-UHFFFAOYSA-N 0 0 478.007 7.369 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1 ZINC000009775639 520255995 /nfs/dbraw/zinc/25/59/95/520255995.db2.gz ZPNWTIUIFRKMQC-UHFFFAOYSA-N 0 0 478.007 7.369 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cc1Cl)C(=O)C[C@@H]2c1cccnc1 ZINC000001440857 520256106 /nfs/dbraw/zinc/25/61/06/520256106.db2.gz GFDSTBDXBOHDKR-OAHLLOKOSA-N 0 0 459.771 5.661 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccc2c(c1)OCO2)OCCCO4 ZINC000009128965 520256328 /nfs/dbraw/zinc/25/63/28/520256328.db2.gz CNCQQZQRIXUPLG-HXUWFJFHSA-N 0 0 471.553 5.216 50 30 biogenic JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)c2ccccc2)cc1 ZINC000009851241 520257493 /nfs/dbraw/zinc/25/74/93/520257493.db2.gz LKQZHZDTEPZOKA-VWLOTQADSA-N 0 0 475.544 5.843 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl ZINC000020437162 520258357 /nfs/dbraw/zinc/25/83/57/520258357.db2.gz ZOTWMSRUNUERKM-UHFFFAOYSA-N 0 0 490.043 6.892 50 30 biogenic,in-vitro JKEARN CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000009312635 520258587 /nfs/dbraw/zinc/25/85/87/520258587.db2.gz DGMHUNDHRAZDEN-NIYFSFCBSA-N 0 0 493.600 5.194 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(Br)s1 ZINC000012348077 520258639 /nfs/dbraw/zinc/25/86/39/520258639.db2.gz RPFJCJZQUIALIN-SFHVURJKSA-N 0 0 470.392 5.190 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016735030 520259098 /nfs/dbraw/zinc/25/90/98/520259098.db2.gz YOMZWZSMIRASDT-VWLOTQADSA-N 0 0 474.532 5.568 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(-c3ccc([N+](=O)[O-])cc3)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000020930839 520259700 /nfs/dbraw/zinc/25/97/00/520259700.db2.gz XKUWQZWIPHAKFR-IBGZPJMESA-N 0 0 459.462 5.094 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc2c(c1)OCO2 ZINC000009861363 520260070 /nfs/dbraw/zinc/26/00/70/520260070.db2.gz BQHNCFYBCIPRFS-MHZLTWQESA-N 0 0 466.537 5.868 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CSc1ncccn1)[C@@H]2c1cccs1 ZINC000009483699 520260088 /nfs/dbraw/zinc/26/00/88/520260088.db2.gz JPQSEAIAMVIHQK-HSZRJFAPSA-N 0 0 476.627 5.473 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccc(F)c(Br)c1 ZINC000008781192 520260302 /nfs/dbraw/zinc/26/03/02/520260302.db2.gz XYAQDFFYTURSJZ-JOCHJYFZSA-N 0 0 450.351 6.942 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1cccc(Cl)c1 ZINC000009113793 520260463 /nfs/dbraw/zinc/26/04/63/520260463.db2.gz XGVRNXIZBHPKRH-AREMUKBSSA-N 0 0 456.973 6.793 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3cc(-c4ccc(Br)cc4)nn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000021658663 520260532 /nfs/dbraw/zinc/26/05/32/520260532.db2.gz YMNWNZRBWLZZRN-QHCPKHFHSA-N 0 0 482.809 6.624 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000027534059 520260677 /nfs/dbraw/zinc/26/06/77/520260677.db2.gz VQWQTFUZULMIDA-SANMLTNESA-N 0 0 490.525 7.158 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000008995939 520261737 /nfs/dbraw/zinc/26/17/37/520261737.db2.gz SUPPHKQZJDFGGJ-GDLZYMKVSA-N 0 0 480.564 5.801 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccccc1Cl ZINC000015930377 520261927 /nfs/dbraw/zinc/26/19/27/520261927.db2.gz WIDYKAZENSHGIT-AREMUKBSSA-N 0 0 488.056 7.353 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@@H]1CCCO1)[C@H]2c1ccc(F)cc1 ZINC000021722182 520262446 /nfs/dbraw/zinc/26/24/46/520262446.db2.gz ZMBXBJMZCDPMEO-DFBJGRDBSA-N 0 0 463.553 5.331 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1c(Cl)cccc1Cl ZINC000013882013 520262926 /nfs/dbraw/zinc/26/29/26/520262926.db2.gz OVXKWKBIXORFIL-AREMUKBSSA-N 0 0 491.418 7.450 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc(F)c1F ZINC000009482246 520263250 /nfs/dbraw/zinc/26/32/50/520263250.db2.gz VKXJTVALIHLVNE-AREMUKBSSA-N 0 0 489.591 6.978 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2c1cccs1 ZINC000014606496 520264277 /nfs/dbraw/zinc/26/42/77/520264277.db2.gz OMMIMVMRFBLCEX-RUZDIDTESA-N 0 0 461.587 5.274 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccnc1)[C@H]2c1ccccc1 ZINC000014605411 520264420 /nfs/dbraw/zinc/26/44/20/520264420.db2.gz JAWWHLFMJLNIOR-NDEPHWFRSA-N 0 0 466.585 5.014 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1F)[C@H]2c1ccccc1 ZINC000020503301 520264529 /nfs/dbraw/zinc/26/45/29/520264529.db2.gz QGKKKJDZARJXIA-NDEPHWFRSA-N 0 0 469.560 6.081 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccncc1)[C@@H]2c1ccccc1 ZINC000021721907 520264673 /nfs/dbraw/zinc/26/46/73/520264673.db2.gz ZRKIKXWCTLZQPE-MUUNZHRXSA-N 0 0 466.585 5.014 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCCCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000009483148 520264849 /nfs/dbraw/zinc/26/48/49/520264849.db2.gz CYONLOZIFNOTMW-HHHXNRCGSA-N 0 0 478.036 5.969 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@@H]2c1ccccc1Cl ZINC000009846567 520264864 /nfs/dbraw/zinc/26/48/64/520264864.db2.gz UXFLIHCXUGTRJJ-MUUNZHRXSA-N 0 0 457.017 7.199 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccc(F)cc4)nn3[C@H]2c2cccc(Cl)c2)C1 ZINC000020850169 520265448 /nfs/dbraw/zinc/26/54/48/520265448.db2.gz WHGXWRYZYLVJCL-QFIPXVFZSA-N 0 0 496.995 5.704 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000009763826 520266040 /nfs/dbraw/zinc/26/60/40/520266040.db2.gz CFQVVLBYUZEOEZ-SVBPBHIXSA-N 0 0 495.535 6.080 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000020850367 520266996 /nfs/dbraw/zinc/26/69/96/520266996.db2.gz PSUOSNHIXZPNOR-OAQYLSRUSA-N 0 0 468.985 6.021 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@@H]2c1ccccn1 ZINC000009781076 520267317 /nfs/dbraw/zinc/26/73/17/520267317.db2.gz DYBBARRMORWEPH-HXUWFJFHSA-N 0 0 479.005 5.724 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000020849920 520267343 /nfs/dbraw/zinc/26/73/43/520267343.db2.gz SYRUXKGKNWSLKC-NRFANRHFSA-N 0 0 495.992 5.790 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@@H]2c2ccc(Cl)cc2Cl)C1 ZINC000022742872 520268039 /nfs/dbraw/zinc/26/80/39/520268039.db2.gz BSPXGGJBZJSXKT-OAQYLSRUSA-N 0 0 485.440 6.535 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cccc(Cl)c2)o1 ZINC000000716877 520268063 /nfs/dbraw/zinc/26/80/63/520268063.db2.gz ZEPFMYCUUQVNAO-UHFFFAOYSA-N 0 0 450.962 7.000 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@H]2c2ccccc2Cl)C1 ZINC000022531341 520268284 /nfs/dbraw/zinc/26/82/84/520268284.db2.gz DUJXZUJOGBEDPI-NRFANRHFSA-N 0 0 450.995 5.882 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccccc4)nn3[C@H]2c2ccccc2Cl)C1 ZINC000020850466 520268347 /nfs/dbraw/zinc/26/83/47/520268347.db2.gz LKWCZYJDOKUFDZ-QFIPXVFZSA-N 0 0 479.005 5.565 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])c(Cl)c2)o1 ZINC000002914869 520269565 /nfs/dbraw/zinc/26/95/65/520269565.db2.gz QLFBTXURPYNUCD-MUUNZHRXSA-N 0 0 498.966 7.971 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000012384435 520269771 /nfs/dbraw/zinc/26/97/71/520269771.db2.gz AKJDKJAMABSQGK-UHFFFAOYSA-N 0 0 461.514 6.255 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc5ccccc5n4)nc3c1[C@@H]2c1ccccc1 ZINC000002432040 520270023 /nfs/dbraw/zinc/27/00/23/520270023.db2.gz MWMJVEHORDNVQD-HSZRJFAPSA-N 0 0 473.536 5.507 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccc3ccccc3c12 ZINC000003091038 520270674 /nfs/dbraw/zinc/27/06/74/520270674.db2.gz UTGOUNIWICZNKQ-MUUNZHRXSA-N 0 0 464.521 7.318 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)N2CCCCC2)c1 ZINC000004173624 520270703 /nfs/dbraw/zinc/27/07/03/520270703.db2.gz MEGKVRSOEJRYKK-UHFFFAOYSA-N 0 0 491.628 5.478 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccccc1I ZINC000003168574 520272407 /nfs/dbraw/zinc/27/24/07/520272407.db2.gz VTESXLGXSORWAA-DEOSSOPVSA-N 0 0 479.361 6.754 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(F)cc2)cc1 ZINC000009311015 520288014 /nfs/dbraw/zinc/28/80/14/520288014.db2.gz PBNRLKYIVLOPLT-SANMLTNESA-N 0 0 473.588 7.218 50 30 JKEARN CCCOc1c(Br)cc(Br)cc1/C=C1\Cc2c(cccc2O)C1=O ZINC000015553941 520289778 /nfs/dbraw/zinc/28/97/78/520289778.db2.gz LTQHZXMABMDPAM-YRNVUSSQSA-N 0 0 452.142 5.528 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccc(F)c(Cl)c1 ZINC000012402208 520290928 /nfs/dbraw/zinc/29/09/28/520290928.db2.gz DIYMIBJMDQDDBU-HSZRJFAPSA-N 0 0 494.872 5.200 50 30 JKEARN CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1 ZINC000016731612 520316684 /nfs/dbraw/zinc/31/66/84/520316684.db2.gz GRLTWTZJXUMAGF-UHFFFAOYSA-N 0 0 485.531 6.467 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000009994384 520330352 /nfs/dbraw/zinc/33/03/52/520330352.db2.gz WFHCEZWYJHTGLI-DEOSSOPVSA-N 0 0 476.960 5.611 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009123661 520330408 /nfs/dbraw/zinc/33/04/08/520330408.db2.gz KJSBMRIMFLYZGP-RUZDIDTESA-N 0 0 470.569 5.951 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000009993921 520330486 /nfs/dbraw/zinc/33/04/86/520330486.db2.gz VZWYEGCSAUQGMT-DEOSSOPVSA-N 0 0 476.960 5.611 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000009994382 520330637 /nfs/dbraw/zinc/33/06/37/520330637.db2.gz WFHCEZWYJHTGLI-XMMPIXPASA-N 0 0 476.960 5.611 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1C ZINC000009993915 520330649 /nfs/dbraw/zinc/33/06/49/520330649.db2.gz SSKVNDGFPXCSDO-XMMPIXPASA-N 0 0 460.505 5.096 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000016729635 520330923 /nfs/dbraw/zinc/33/09/23/520330923.db2.gz XGWMCSKCVLUPQX-HHHXNRCGSA-N 0 0 469.581 6.179 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccc(C)cc3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000016729638 520331014 /nfs/dbraw/zinc/33/10/14/520331014.db2.gz XGWMCSKCVLUPQX-MHZLTWQESA-N 0 0 469.581 6.179 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000009994365 520331306 /nfs/dbraw/zinc/33/13/06/520331306.db2.gz CQDSKJOGCLVRII-HHHXNRCGSA-N 0 0 484.596 6.081 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000009994369 520331782 /nfs/dbraw/zinc/33/17/82/520331782.db2.gz CQDSKJOGCLVRII-MHZLTWQESA-N 0 0 484.596 6.081 50 30 JKEARN CCOC(=O)C(N=Nc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(C(F)(F)F)cn1 ZINC000012369774 520394633 /nfs/dbraw/zinc/39/46/33/520394633.db2.gz OEDNCOIOPJXIGK-WGOQTCKBSA-N 0 0 480.295 5.100 50 30 JKEARN CCOC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009271775 520396995 /nfs/dbraw/zinc/39/69/95/520396995.db2.gz IDFDGAIWWQYROB-XAYXJRQQSA-N 0 0 477.977 5.669 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009464724 520421821 /nfs/dbraw/zinc/42/18/21/520421821.db2.gz JIEQJLLUVKAKKN-AREMUKBSSA-N 0 0 485.536 5.025 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009186627 520431736 /nfs/dbraw/zinc/43/17/36/520431736.db2.gz OYUZDFOSOOLVDG-VWLOTQADSA-N 0 0 472.541 5.048 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000009113371 520432021 /nfs/dbraw/zinc/43/20/21/520432021.db2.gz NHUCYTQLMRBXEA-IBVKSMDESA-N 0 0 461.558 5.019 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 ZINC000009805246 520434116 /nfs/dbraw/zinc/43/41/16/520434116.db2.gz CTIFPUJIPYLEFK-KCWXNJEJSA-N 0 0 454.570 6.464 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009046842 520466259 /nfs/dbraw/zinc/46/62/59/520466259.db2.gz QAOQIUUZUVGULY-HSZRJFAPSA-N 0 0 462.933 5.302 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009353180 520467884 /nfs/dbraw/zinc/46/78/84/520467884.db2.gz GCXQJQQGMAQAAP-XHCCPWGMSA-N 0 0 483.564 5.577 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009457404 520471372 /nfs/dbraw/zinc/47/13/72/520471372.db2.gz DCYMZTMCGSQLAV-GKVSMKOHSA-N 0 0 473.525 5.170 50 30 JKEARN CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1cn(CCC#N)nc1-c1ccccc1 ZINC000003437687 520479760 /nfs/dbraw/zinc/47/97/60/520479760.db2.gz NLKLNAQJMRVGPU-XMMPIXPASA-N 0 0 489.963 5.225 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000016294044 520486452 /nfs/dbraw/zinc/48/64/52/520486452.db2.gz PXWLTDXUPSMVOO-RUZDIDTESA-N 0 0 462.565 5.857 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000016294046 520486627 /nfs/dbraw/zinc/48/66/27/520486627.db2.gz PXWLTDXUPSMVOO-VWLOTQADSA-N 0 0 462.565 5.857 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(F)cc2)c(OC)c1 ZINC000000648577 520496618 /nfs/dbraw/zinc/49/66/18/520496618.db2.gz COHFOQCXCAFOKC-SANMLTNESA-N 0 0 493.575 5.580 50 30 JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2 ZINC000020648259 520496519 /nfs/dbraw/zinc/49/65/19/520496519.db2.gz CPQNNSRAFYZZDJ-KQWNVCNZSA-N 0 0 469.578 5.436 50 30 JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020648029 520497183 /nfs/dbraw/zinc/49/71/83/520497183.db2.gz XEEQHFUOUKHVFD-CVKSISIWSA-N 0 0 462.590 5.911 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000002845192 520497565 /nfs/dbraw/zinc/49/75/65/520497565.db2.gz UJLJISBNTYLFOK-MWTRTKDXSA-N 0 0 473.466 5.769 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000009600745 520497674 /nfs/dbraw/zinc/49/76/74/520497674.db2.gz ONJLJRPIIUFQRM-ZBLYBZFDSA-N 0 0 493.047 6.111 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(CC)sc1SCC ZINC000009982660 520498081 /nfs/dbraw/zinc/49/80/81/520498081.db2.gz DTPOVUMPZQHSJW-HOYKHHGWSA-N 0 0 481.683 6.347 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000019761585 520498508 /nfs/dbraw/zinc/49/85/08/520498508.db2.gz AMYWHFYWSGWPSB-HOYKHHGWSA-N 0 0 451.950 5.273 50 30 JKEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCc1ccc(OC)cc1 ZINC000009309892 520498425 /nfs/dbraw/zinc/49/84/25/520498425.db2.gz PMJQLVFWKMDOGM-HSZRJFAPSA-N 0 0 473.621 5.011 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000000688793 520498732 /nfs/dbraw/zinc/49/87/32/520498732.db2.gz BONHSRWRNXSOJN-DFBJGRDBSA-N 0 0 464.993 5.331 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000008916362 520500165 /nfs/dbraw/zinc/50/01/65/520500165.db2.gz YWQPILYDJWMZCL-AMGIVPHBSA-N 0 0 458.602 5.458 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)ccc2C)c1-c1ccc(C#N)cc1 ZINC000025148293 520518271 /nfs/dbraw/zinc/51/82/71/520518271.db2.gz JQRFGSNZAXOFBM-UHFFFAOYSA-N 0 0 455.533 6.516 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1 ZINC000001060244 520527782 /nfs/dbraw/zinc/52/77/82/520527782.db2.gz FWOUGKQFENGVEQ-FQEVSTJZSA-N 0 0 487.419 5.163 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 ZINC000002188217 520528586 /nfs/dbraw/zinc/52/85/86/520528586.db2.gz FAESZZMFTUVEEV-OAQYLSRUSA-N 0 0 469.006 5.406 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000027533170 520531649 /nfs/dbraw/zinc/53/16/49/520531649.db2.gz AWBFFSZDFMIAPD-XOBRGWDASA-N 0 0 458.341 5.241 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000013896042 520533562 /nfs/dbraw/zinc/53/35/62/520533562.db2.gz ASFKHMJYMVWCCU-MFOYZWKCSA-N 0 0 466.342 5.251 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(C3CCCCC3)c2C)C1=O ZINC000009295787 520534851 /nfs/dbraw/zinc/53/48/51/520534851.db2.gz USPONPGKISLWSV-KQWNVCNZSA-N 0 0 480.630 6.162 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(C)n(C3CCCCC3)c2C)C1=O ZINC000002971675 520535913 /nfs/dbraw/zinc/53/59/13/520535913.db2.gz IXHHKPZGUDTKFF-ULJHMMPZSA-N 0 0 494.657 6.552 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000002994910 520537905 /nfs/dbraw/zinc/53/79/05/520537905.db2.gz XDRDVOBGNVOBNU-HZHRSRAPSA-N 0 0 491.996 6.463 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc3c(c2)c2ccccc2n3CC)C1=O ZINC000027571858 520538885 /nfs/dbraw/zinc/53/88/85/520538885.db2.gz ZCFNKTDJULWCKA-ULJHMMPZSA-N 0 0 468.578 6.358 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccccc1Cl ZINC000013286178 520553773 /nfs/dbraw/zinc/55/37/73/520553773.db2.gz URIQOBHATIIRKT-CRQQJOEMSA-N 0 0 464.443 6.768 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc2ccccc2c1 ZINC000015944959 520554134 /nfs/dbraw/zinc/55/41/34/520554134.db2.gz XUZLGEUDBBAGNJ-SMTACHQSSA-N 0 0 480.058 7.267 50 30 JKEARN CCCSc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc(C(F)(F)F)c1C#N ZINC000016733330 520568947 /nfs/dbraw/zinc/56/89/47/520568947.db2.gz FEIQCVKDRARFQK-UHFFFAOYSA-N 0 0 462.924 7.374 50 30 JKEARN CC1(C)Cc2nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccccc3)c2C(=O)C1 ZINC000002889272 520586314 /nfs/dbraw/zinc/58/63/14/520586314.db2.gz RVXBUWTULIYKRS-UHFFFAOYSA-N 0 0 460.986 6.404 50 30 JKEARN CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br ZINC000009763359 520591335 /nfs/dbraw/zinc/59/13/35/520591335.db2.gz WZYOJJKEBDHBBI-UHFFFAOYSA-N 0 0 496.195 5.738 50 30 JKEARN CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000009492070 520619641 /nfs/dbraw/zinc/61/96/41/520619641.db2.gz YJAPIZZQDIFRHI-CSKARUKUSA-N 0 0 461.470 5.335 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(Br)c1OC ZINC000033348570 520624385 /nfs/dbraw/zinc/62/43/85/520624385.db2.gz OLQDFHNSVFXZOO-LICLKQGHSA-N 0 0 481.799 5.710 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC ZINC000009261333 520624491 /nfs/dbraw/zinc/62/44/91/520624491.db2.gz MTCKJPRZOPFBFZ-GZTJUZNOSA-N 0 0 465.344 5.277 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OC ZINC000009261367 520624727 /nfs/dbraw/zinc/62/47/27/520624727.db2.gz QJSNSCYTPNVJAA-OQLLNIDSSA-N 0 0 457.766 5.946 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000015011715 520625775 /nfs/dbraw/zinc/62/57/75/520625775.db2.gz PCQOJRMYBGNARD-HZHRSRAPSA-N 0 0 475.526 5.464 50 30 JKEARN CCOc1cc(/C=C2/Sc3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000015230443 520626255 /nfs/dbraw/zinc/62/62/55/520626255.db2.gz FBGXCPXEKDRMNJ-MFKUBSTISA-N 0 0 459.567 6.049 50 30 JKEARN CCOc1cc(/C=C2\CC/C(=C/c3ccc(OC(C)=O)c(OCC)c3)C2=O)ccc1OC(C)=O ZINC000033333854 520628625 /nfs/dbraw/zinc/62/86/25/520628625.db2.gz PKJZHACKFCBGGQ-VOKWCDJLSA-N 0 0 464.514 5.165 50 30 JKEARN CCOc1cc(/C=C2\CC/C(=C\c3ccc(OC(F)F)c(OCC)c3)C2=O)ccc1OC(F)F ZINC000035678357 520629610 /nfs/dbraw/zinc/62/96/10/520629610.db2.gz NQFLXQCQKWVXFH-JYFOCSDGSA-N 0 0 480.454 6.517 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OC ZINC000008452975 520630490 /nfs/dbraw/zinc/63/04/90/520630490.db2.gz MBWUJYARWKJCMA-RVIYGNEXSA-N 0 0 481.799 5.744 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3cccc(C)c3)NC2=O)ccc1OCc1cccc2ccccc21 ZINC000033349881 520631067 /nfs/dbraw/zinc/63/10/67/520631067.db2.gz JMRIMXZYGDYIDA-VEILYXNESA-N 0 0 494.616 7.018 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3ccccc3)N(CCOC)C2=O)c(Br)cc1OC ZINC000009311615 520631486 /nfs/dbraw/zinc/63/14/86/520631486.db2.gz FICGNGVXMFMSOD-HTEZIOAISA-N 0 0 491.407 5.107 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccnc3)C2=O)ccc1OCC#N ZINC000009264759 520632516 /nfs/dbraw/zinc/63/25/16/520632516.db2.gz HWSFPBDZOPLPHL-TXLBOVLDSA-N 0 0 470.554 5.187 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Cl)c1O ZINC000003668604 520633805 /nfs/dbraw/zinc/63/38/05/520633805.db2.gz GPDMUHDHUZRHRG-BNUIPMERSA-N 0 0 450.947 6.253 50 30 JKEARN CCOc1cc(CN=Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)ccc1O ZINC000016751482 520641460 /nfs/dbraw/zinc/64/14/60/520641460.db2.gz NSDJWBJVYJKRNA-JFLMPSFJSA-N 0 0 476.533 5.752 50 30 JKEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1c(Cl)cccc1Cl ZINC000002077061 520641893 /nfs/dbraw/zinc/64/18/93/520641893.db2.gz JVWVRKYVVNPKSY-AFUMVMLFSA-N 0 0 479.385 5.284 50 30 JKEARN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCc1ccccc1C#N ZINC000012469622 520641912 /nfs/dbraw/zinc/64/19/12/520641912.db2.gz YCECPWOGRDKGRB-LGJNPRDNSA-N 0 0 496.321 5.048 50 30 JKEARN CCOc1cc(C=NNc2nc3ccccc3s2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009310228 520642371 /nfs/dbraw/zinc/64/23/71/520642371.db2.gz BROPHTOLGLEYLS-ZVHZXABRSA-N 0 0 462.487 5.268 50 30 JKEARN CCOc1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)ccc1OCc1cccc(F)c1 ZINC000016689178 520642777 /nfs/dbraw/zinc/64/27/77/520642777.db2.gz PTLVRBZNXWDKMM-VYVUJPJFSA-N 0 0 454.370 5.945 50 30 JKEARN CCOc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)ccc1OCc1ccccc1 ZINC000006600642 520643696 /nfs/dbraw/zinc/64/36/96/520643696.db2.gz CHCHIHUWRZWQFZ-FADJLKOXSA-N 0 0 498.582 8.214 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001158498 520691074 /nfs/dbraw/zinc/69/10/74/520691074.db2.gz XMPTVPJKSQSDAR-UHFFFAOYSA-N 0 0 488.540 5.274 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1cccc(F)c1 ZINC000001461724 520691407 /nfs/dbraw/zinc/69/14/07/520691407.db2.gz JAUWEYPEOKFQOV-UHFFFAOYSA-N 0 0 461.533 5.504 50 30 JKEARN CCCCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(Br)cc3)o2)cc1 ZINC000012276189 520719546 /nfs/dbraw/zinc/71/95/46/520719546.db2.gz XRDQJCZBCSXNDB-WYMLVPIESA-N 0 0 453.332 6.562 50 30 JKEARN CCCCOC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1 ZINC000003084241 520719772 /nfs/dbraw/zinc/71/97/72/520719772.db2.gz SLHIAPYBUIRJNR-WPWMEQJKSA-N 0 0 466.375 6.736 50 30 JKEARN CCOc1cc(OCc2ccccc2Cl)ccc1C=C1CCCC(C(=O)C(F)(F)F)=C1O ZINC000009763701 520772409 /nfs/dbraw/zinc/77/24/09/520772409.db2.gz MBXOOZQJRJZOEH-JQIXDHTGSA-N 0 0 466.883 6.829 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009273502 520774879 /nfs/dbraw/zinc/77/48/79/520774879.db2.gz WCKLZHQIYVAMOS-HXUWFJFHSA-N 0 0 484.961 5.301 50 30 JKEARN CCOc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000028052273 520779063 /nfs/dbraw/zinc/77/90/63/520779063.db2.gz MSHJQMQYWZGZPL-QMHKHESXSA-N 0 0 450.922 5.699 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000006195938 520780717 /nfs/dbraw/zinc/78/07/17/520780717.db2.gz QWLKBMUGBVGUPJ-SANMLTNESA-N 0 0 475.585 5.181 50 30 biogenic JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000000709513 520784716 /nfs/dbraw/zinc/78/47/16/520784716.db2.gz HHAJOOMOZWPCHI-KCWXNJEJSA-N 0 0 468.553 5.990 50 30 JKEARN CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000010013732 520801431 /nfs/dbraw/zinc/80/14/31/520801431.db2.gz RDGZOXFSSDCYAD-HSZRJFAPSA-N 0 0 465.544 5.274 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1 ZINC000015836536 520801624 /nfs/dbraw/zinc/80/16/24/520801624.db2.gz JPEWBCYBCRAITF-OAQYLSRUSA-N 0 0 461.871 5.360 50 30 JKEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008413426 520803494 /nfs/dbraw/zinc/80/34/94/520803494.db2.gz LHGLNBBBWJTEMC-OAQYLSRUSA-N 0 0 484.369 5.226 50 30 JKEARN CCOc1ccc(-c2c3c(N)c(C(=O)c4ccc(Br)cc4)sc3nc(N)c2C#N)cc1 ZINC000020100995 520804601 /nfs/dbraw/zinc/80/46/01/520804601.db2.gz HKZHYLAAXVAMLW-UHFFFAOYSA-N 0 0 493.386 5.392 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 ZINC000001175382 520804810 /nfs/dbraw/zinc/80/48/10/520804810.db2.gz MKIUENZBSRHMMC-JOCHJYFZSA-N 0 0 472.482 6.087 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001175439 520805158 /nfs/dbraw/zinc/80/51/58/520805158.db2.gz VSMGWHOQUJNRJS-DFBJGRDBSA-N 0 0 458.558 5.888 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000010013769 520805199 /nfs/dbraw/zinc/80/51/99/520805199.db2.gz SRNWHTCWTBCTGF-MHZLTWQESA-N 0 0 468.528 6.225 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000012416397 520805238 /nfs/dbraw/zinc/80/52/38/520805238.db2.gz RCGYDYKOPOTUDK-MZNJEOGPSA-N 0 0 459.546 5.283 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000010013739 520805268 /nfs/dbraw/zinc/80/52/68/520805268.db2.gz SLUYCPRINZRGES-MNNSJKJDSA-N 0 0 495.598 5.892 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001426927 520805308 /nfs/dbraw/zinc/80/53/08/520805308.db2.gz RCGYDYKOPOTUDK-XDHUDOTRSA-N 0 0 459.546 5.283 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000020568859 520805342 /nfs/dbraw/zinc/80/53/42/520805342.db2.gz DKVXHJWVIHINGO-MUUNZHRXSA-N 0 0 482.555 6.011 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000027546946 520805478 /nfs/dbraw/zinc/80/54/78/520805478.db2.gz KNQRJXRIGOMHCS-UZTOHYMASA-N 0 0 486.974 6.479 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000010013579 520805597 /nfs/dbraw/zinc/80/55/97/520805597.db2.gz NJDNLAXXQYLKLL-HRFSGMKKSA-N 0 0 486.974 6.479 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000010013737 520805690 /nfs/dbraw/zinc/80/56/90/520805690.db2.gz SLUYCPRINZRGES-ZTOMLWHTSA-N 0 0 495.598 5.892 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000010013547 520805703 /nfs/dbraw/zinc/80/57/03/520805703.db2.gz TVCGPGHAQQTTIS-HRFSGMKKSA-N 0 0 486.974 6.479 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000010013545 520805728 /nfs/dbraw/zinc/80/57/28/520805728.db2.gz TVCGPGHAQQTTIS-DCFHFQCYSA-N 0 0 486.974 6.479 50 30 JKEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(C(C)C)cc1)CC(C)(C)O2 ZINC000020685229 520805814 /nfs/dbraw/zinc/80/58/14/520805814.db2.gz FZNINCRTDBONCM-SZXQPVLSSA-N 0 0 469.607 5.004 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000012416304 520805976 /nfs/dbraw/zinc/80/59/76/520805976.db2.gz PXRRXSYHLUTLGR-GKVSMKOHSA-N 0 0 476.548 6.027 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000012416332 520806033 /nfs/dbraw/zinc/80/60/33/520806033.db2.gz HTWKILCZZJQQNH-GKVSMKOHSA-N 0 0 476.548 6.027 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000012416399 520806608 /nfs/dbraw/zinc/80/66/08/520806608.db2.gz AHEPJMKCWGYVDU-BXKMTCNYSA-N 0 0 459.546 5.283 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000012416389 520807679 /nfs/dbraw/zinc/80/76/79/520807679.db2.gz CTEPMWVLOSITAI-IVCQMTBJSA-N 0 0 459.546 5.283 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000012416401 520808129 /nfs/dbraw/zinc/80/81/29/520808129.db2.gz AHEPJMKCWGYVDU-MZNJEOGPSA-N 0 0 459.546 5.283 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000012416406 520810022 /nfs/dbraw/zinc/81/00/22/520810022.db2.gz GIRVLPDMTXJFNH-OWJWWREXSA-N 0 0 464.587 5.949 50 30 JKEARN CCOc1ccc(-c2csc(C(C#N)=NNc3cc(C(F)(F)F)ccc3Cl)n2)cc1 ZINC000009404406 520810632 /nfs/dbraw/zinc/81/06/32/520810632.db2.gz JTBKMZVJMIGLAI-OGLMXYFKSA-N 0 0 450.873 6.221 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000010013575 520811507 /nfs/dbraw/zinc/81/15/07/520811507.db2.gz NWBJTZQCIDKQJU-HRFSGMKKSA-N 0 0 486.974 6.479 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000010013654 520811940 /nfs/dbraw/zinc/81/19/40/520811940.db2.gz QPQHNPDJSFCADC-NFQMXDRXSA-N 0 0 470.519 5.965 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccs2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000010013679 520812012 /nfs/dbraw/zinc/81/20/12/520812012.db2.gz HTKCPVLQDNMPKZ-DWXRJYCRSA-N 0 0 458.558 5.888 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000027547565 520812058 /nfs/dbraw/zinc/81/20/58/520812058.db2.gz PDQCYUBZVMOAAQ-XHCCPWGMSA-N 0 0 453.517 5.221 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000015799672 520812677 /nfs/dbraw/zinc/81/26/77/520812677.db2.gz CICSFAUXEYSWAZ-QFIPXVFZSA-N 0 0 478.017 6.192 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000015799713 520812802 /nfs/dbraw/zinc/81/28/02/520812802.db2.gz URCAXKOMYADOKI-JOCHJYFZSA-N 0 0 478.017 6.192 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000009861137 520813484 /nfs/dbraw/zinc/81/34/84/520813484.db2.gz ILKMTJBLRHQKCI-HXUWFJFHSA-N 0 0 456.373 5.631 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002059179 520817213 /nfs/dbraw/zinc/81/72/13/520817213.db2.gz IZIDYDIQSXVJIV-HXOBKFHXSA-N 0 0 470.396 6.307 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002927145 520817697 /nfs/dbraw/zinc/81/76/97/520817697.db2.gz VLJFJZOVYAGSAC-IBVKSMDESA-N 0 0 461.989 6.187 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019760489 520819112 /nfs/dbraw/zinc/81/91/12/520819112.db2.gz FLWOOBRCULHABD-KDYSTLNUSA-N 0 0 457.570 5.630 50 30 JKEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002731845 520820293 /nfs/dbraw/zinc/82/02/93/520820293.db2.gz FPLJXPQMQPIJDQ-HSZRJFAPSA-N 0 0 452.551 5.465 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002926164 520820527 /nfs/dbraw/zinc/82/05/27/520820527.db2.gz SJOPIKKFEZBHNY-UQBPGWFLSA-N 0 0 484.423 6.554 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000848049 520820686 /nfs/dbraw/zinc/82/06/86/520820686.db2.gz NZUTZLJZQQMBTQ-UQBPGWFLSA-N 0 0 465.977 5.606 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002774596 520821667 /nfs/dbraw/zinc/82/16/67/520821667.db2.gz HMMAREBPFUATQM-MUAVYFROSA-N 0 0 495.575 5.376 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772477 520823840 /nfs/dbraw/zinc/82/38/40/520823840.db2.gz WSJNIYSWNCQVDV-LAUBAEHRSA-N 0 0 463.496 5.032 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000000801155 520823927 /nfs/dbraw/zinc/82/39/27/520823927.db2.gz GKXRCCJVLNUUMQ-VWLOTQADSA-N 0 0 489.955 5.200 50 30 biogenic JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc(F)ccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000035913040 520823937 /nfs/dbraw/zinc/82/39/37/520823937.db2.gz IYQOKKQTVWYHRW-OWWADGOUSA-N 0 0 485.552 5.110 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000019848601 520824107 /nfs/dbraw/zinc/82/41/07/520824107.db2.gz SQYYFCSZHFAEKI-LJAQVGFWSA-N 0 0 479.576 6.233 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003013346 520824701 /nfs/dbraw/zinc/82/47/01/520824701.db2.gz GSKPDUDWHLYZCI-HSZRJFAPSA-N 0 0 470.396 6.341 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000022611935 520825181 /nfs/dbraw/zinc/82/51/81/520825181.db2.gz VOAGWAKBUJOUQR-SKCUWOTOSA-N 0 0 450.538 5.187 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 ZINC000003098477 520825276 /nfs/dbraw/zinc/82/52/76/520825276.db2.gz DQIHWFSGWCMSQI-JOCHJYFZSA-N 0 0 499.348 5.003 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000019848844 520825598 /nfs/dbraw/zinc/82/55/98/520825598.db2.gz ITVBCLIQLYWMMA-CCLHPLFOSA-N 0 0 499.588 5.582 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001202023 520826401 /nfs/dbraw/zinc/82/64/01/520826401.db2.gz GBLPOJPWUCMLRD-DFHRPNOPSA-N 0 0 467.540 5.931 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019867133 520827104 /nfs/dbraw/zinc/82/71/04/520827104.db2.gz ATXFRLZYZPMDET-IADCTJSHSA-N 0 0 493.559 5.520 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019770363 520827235 /nfs/dbraw/zinc/82/72/35/520827235.db2.gz PRLZQYKXFUCSOS-KMRXNPHXSA-N 0 0 484.983 5.840 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000000717058 520827340 /nfs/dbraw/zinc/82/73/40/520827340.db2.gz GUWMUNDKCSHCIM-QFIPXVFZSA-N 0 0 452.348 5.160 50 30 JKEARN CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1 ZINC000016730222 520849471 /nfs/dbraw/zinc/84/94/71/520849471.db2.gz ZPWKKVQWLRATMP-UHFFFAOYSA-N 0 0 499.558 6.857 50 30 JKEARN CCOc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)nc3ccccc32)c(O)c1 ZINC000016677524 520853339 /nfs/dbraw/zinc/85/33/39/520853339.db2.gz PVAWROGSKLEYFJ-AFUMVMLFSA-N 0 0 463.335 5.610 50 30 JKEARN CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@H](C(C)(C)C)C3)cc1 ZINC000015946138 520854136 /nfs/dbraw/zinc/85/41/36/520854136.db2.gz GTXFCQFEGMVICU-WMMCOQJOSA-N 0 0 495.088 7.954 50 30 JKEARN CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1OC ZINC000012194686 520854363 /nfs/dbraw/zinc/85/43/63/520854363.db2.gz VYYXHNNEMOWMTA-VUEBRRCKSA-N 0 0 453.608 5.162 50 30 JKEARN CCOc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000015946140 520854330 /nfs/dbraw/zinc/85/43/30/520854330.db2.gz GTXFCQFEGMVICU-ZXAKHJNPSA-N 0 0 495.088 7.954 50 30 JKEARN CCOc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(OCC)cc4)cc3)cc2)cc1 ZINC000002847314 520854753 /nfs/dbraw/zinc/85/47/53/520854753.db2.gz CGQCQOIWXVLWET-VDTYKYKFSA-N 0 0 462.593 7.576 50 30 JKEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 ZINC000009463912 520855239 /nfs/dbraw/zinc/85/52/39/520855239.db2.gz ONAFPTNEIBZTMY-FDAWAROLSA-N 0 0 482.588 5.068 50 30 JKEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1 ZINC000009470671 520855280 /nfs/dbraw/zinc/85/52/80/520855280.db2.gz ANBIYYSXDWCVHD-MUFRIFMGSA-N 0 0 464.529 5.008 50 30 JKEARN CCCCOc1ccc(C(=O)/C(=C/c2ccc(OCC)c(OC)c2)c2nc3ccccc3o2)cc1 ZINC000011990639 520857361 /nfs/dbraw/zinc/85/73/61/520857361.db2.gz AVQOXFLZNSCYMC-NKFKGCMQSA-N 0 0 471.553 6.838 50 30 JKEARN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Sc4nc5ccccc5[nH]4)o3)S2)cc1 ZINC000033349558 520858028 /nfs/dbraw/zinc/85/80/28/520858028.db2.gz POZUAYFPFBPIDV-CPNJWEJPSA-N 0 0 462.556 5.597 50 30 JKEARN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)S2)cc1 ZINC000009261433 520858871 /nfs/dbraw/zinc/85/88/71/520858871.db2.gz TVTBGFFDPJTDIG-LPYMAVHISA-N 0 0 462.531 5.293 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000009370823 520861107 /nfs/dbraw/zinc/86/11/07/520861107.db2.gz IWLPRJFUKCPXKW-RUZDIDTESA-N 0 0 474.532 5.487 50 30 JKEARN CCOc1ccc(Br)cc1/C=C1\S/C(=N\c2ccc(C)c(Cl)c2)NC1=O ZINC000015015731 520862807 /nfs/dbraw/zinc/86/28/07/520862807.db2.gz LFIGBHXQMLELML-MFOYZWKCSA-N 0 0 451.773 5.701 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)cc1C ZINC000009370555 520863549 /nfs/dbraw/zinc/86/35/49/520863549.db2.gz GSVBPFAOBXNAFO-MHZLTWQESA-N 0 0 484.596 5.910 50 30 JKEARN CCCCOc1ccc(C(=O)N/C(=N/c2cccc(Br)c2)NCc2ccncc2)cc1 ZINC000015729817 520864695 /nfs/dbraw/zinc/86/46/95/520864695.db2.gz UDTUSNAYMWFGMU-UHFFFAOYSA-N 0 0 481.394 5.230 50 30 JKEARN CCOc1ccc(C(=O)/C=C\C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2C)cc1 ZINC000033396233 520871509 /nfs/dbraw/zinc/87/15/09/520871509.db2.gz QXTKBRKTWDBSQX-FONQGGPLSA-N 0 0 472.584 7.768 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2C)cc1OCC ZINC000032943453 520873049 /nfs/dbraw/zinc/87/30/49/520873049.db2.gz SGZUYQXFIRBGHK-UHFFFAOYSA-N 0 0 498.627 6.023 50 30 JKEARN CCOc1ccc(C(=O)N=C(Nc2ccccc2OC)N2CCN(c3cc(C)ccc3C)CC2)cc1 ZINC000015729114 520873922 /nfs/dbraw/zinc/87/39/22/520873922.db2.gz UYIBIJSRKYTKKY-UHFFFAOYSA-N 0 0 486.616 5.141 50 30 JKEARN CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OC)cc1 ZINC000004231437 520874156 /nfs/dbraw/zinc/87/41/56/520874156.db2.gz PXKMSZPLMLVEPG-MTDXEUNCSA-N 0 0 491.613 5.722 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(Cl)c2C)cc1OCC ZINC000032972521 520874258 /nfs/dbraw/zinc/87/42/58/520874258.db2.gz MJVUROZQLNORAS-UHFFFAOYSA-N 0 0 498.027 5.194 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1C ZINC000016805220 520877692 /nfs/dbraw/zinc/87/76/92/520877692.db2.gz CLIQERPXIQDGPX-SANMLTNESA-N 0 0 455.554 5.789 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009271376 520879466 /nfs/dbraw/zinc/87/94/66/520879466.db2.gz PZVIHNSGJFJTBR-QHCPKHFHSA-N 0 0 476.598 6.065 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(CC)cc2)cc1Cl ZINC000009969596 520879916 /nfs/dbraw/zinc/87/99/16/520879916.db2.gz DXPISNUJWBFAJB-QHCPKHFHSA-N 0 0 465.933 5.673 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009994180 520881184 /nfs/dbraw/zinc/88/11/84/520881184.db2.gz MEMKNWCYCHEVRB-RUZDIDTESA-N 0 0 470.569 5.869 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009464322 520881419 /nfs/dbraw/zinc/88/14/19/520881419.db2.gz HTMBXUWNZSDXSR-RUZDIDTESA-N 0 0 472.541 5.046 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000009969587 520881655 /nfs/dbraw/zinc/88/16/55/520881655.db2.gz SGULYYHUTBGGFK-JOCHJYFZSA-N 0 0 451.906 5.419 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009019695 520881791 /nfs/dbraw/zinc/88/17/91/520881791.db2.gz JICKGDHCUOWZQD-QHCPKHFHSA-N 0 0 463.917 5.530 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1Cl ZINC000009009003 520882077 /nfs/dbraw/zinc/88/20/77/520882077.db2.gz QXOMKSBGMZGDKU-JOCHJYFZSA-N 0 0 483.351 5.566 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cn3)[C@@H]2c2ccccc2)cc1 ZINC000009359948 520882100 /nfs/dbraw/zinc/88/21/00/520882100.db2.gz UFARXMRJOWRWQE-OAQYLSRUSA-N 0 0 479.330 5.026 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1 ZINC000000703365 520882201 /nfs/dbraw/zinc/88/22/01/520882201.db2.gz ZWNAOHFJWDXYOQ-RUZDIDTESA-N 0 0 491.540 5.254 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000001143454 520883978 /nfs/dbraw/zinc/88/39/78/520883978.db2.gz CKUFYMAAKFPTAS-JOCHJYFZSA-N 0 0 471.538 5.181 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016731048 520884894 /nfs/dbraw/zinc/88/48/94/520884894.db2.gz WCQYTBHBBIGJOF-OAQYLSRUSA-N 0 0 477.586 5.406 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009275757 520884919 /nfs/dbraw/zinc/88/49/19/520884919.db2.gz JOUCWRNQYHRBJE-VWLOTQADSA-N 0 0 498.604 6.403 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009334056 520885072 /nfs/dbraw/zinc/88/50/72/520885072.db2.gz XGQZRFQDPXROAU-FQEVSTJZSA-N 0 0 468.962 5.595 50 30 JKEARN CCN(CC)c1ccc(/N=C2/S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)c(C)c1 ZINC000006078424 520885506 /nfs/dbraw/zinc/88/55/06/520885506.db2.gz JIPYGOLWRQUQON-CCSRSWJSSA-N 0 0 473.067 6.099 50 30 JKEARN CCOc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)C=Cc3cccs3)cc2)cc1 ZINC000013575004 520886559 /nfs/dbraw/zinc/88/65/59/520886559.db2.gz ZDMZCUKMCUIUCX-BUHFOSPRSA-N 0 0 491.565 5.188 50 30 JKEARN CCCCOc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC)[C@@H]3c3ccccc3)C2)cc1 ZINC000009043654 520894003 /nfs/dbraw/zinc/89/40/03/520894003.db2.gz IYMQIBPDNMHHID-NRUKRWIHSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016731172 520894628 /nfs/dbraw/zinc/89/46/28/520894628.db2.gz UQOTXSMSLBTWHE-RUZDIDTESA-N 0 0 490.531 5.187 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016731446 520895043 /nfs/dbraw/zinc/89/50/43/520895043.db2.gz XWHSYWWPKSUPEQ-RUZDIDTESA-N 0 0 474.532 5.487 50 30 JKEARN CCCCOc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC)[C@H]3c3ccccc3)C2)cc1 ZINC000009043646 520895507 /nfs/dbraw/zinc/89/55/07/520895507.db2.gz IYMQIBPDNMHHID-BNHRFMORSA-N 0 0 494.635 7.176 50 30 JKEARN CCC[C@@H]1S/C(=N\N=C\c2cccc3ccccc23)N(Cc2cccc3ccccc32)C1=O ZINC000009272475 520895556 /nfs/dbraw/zinc/89/55/56/520895556.db2.gz HSTLQZJQLSPVRF-YNGJRDIBSA-N 0 0 451.595 6.627 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000016247248 520895592 /nfs/dbraw/zinc/89/55/92/520895592.db2.gz MHYMOXMBMZLASG-XMMPIXPASA-N 0 0 479.504 5.385 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000016735770 520896634 /nfs/dbraw/zinc/89/66/34/520896634.db2.gz NDNIUBBOEPQBFP-MHZLTWQESA-N 0 0 485.580 5.961 50 30 JKEARN CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc42)N[C@@H]3c2ccc(F)cc2)cc1 ZINC000002963221 520897236 /nfs/dbraw/zinc/89/72/36/520897236.db2.gz JTTJCIXUEGISKI-GJBXTBEHSA-N 0 0 491.606 8.225 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009354042 520908789 /nfs/dbraw/zinc/90/87/89/520908789.db2.gz XYPHWHDVOYPJQD-MMTVBGGISA-N 0 0 497.591 5.967 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009292867 520909945 /nfs/dbraw/zinc/90/99/45/520909945.db2.gz AQXIHTCOALPYMR-UZTOHYMASA-N 0 0 498.579 5.362 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162077 520917468 /nfs/dbraw/zinc/91/74/68/520917468.db2.gz ZQGXUMTUZJSQQK-MHZLTWQESA-N 0 0 472.629 6.417 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CCC2 ZINC000006162100 520918208 /nfs/dbraw/zinc/91/82/08/520918208.db2.gz GRUHLNLWKAYZGU-AREMUKBSSA-N 0 0 460.574 5.481 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000016294166 520921773 /nfs/dbraw/zinc/92/17/73/520921773.db2.gz VRGKTSHGUKMGRB-RXFWQSSRSA-N 0 0 462.565 5.207 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009780976 520921823 /nfs/dbraw/zinc/92/18/23/520921823.db2.gz QLBRYIJFNJYPHL-QHCPKHFHSA-N 0 0 486.641 5.885 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004042360 520921965 /nfs/dbraw/zinc/92/19/65/520921965.db2.gz COPJFBXIZLFLML-HHHXNRCGSA-N 0 0 472.629 5.880 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000672288 520921984 /nfs/dbraw/zinc/92/19/84/520921984.db2.gz RFPYKQVIALGMBE-ONOMSOESSA-N 0 0 469.585 6.046 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000016285859 520922249 /nfs/dbraw/zinc/92/22/49/520922249.db2.gz ZIQFCJXGQZSXPW-MHECFPHRSA-N 0 0 450.604 5.129 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000016285863 520922272 /nfs/dbraw/zinc/92/22/72/520922272.db2.gz ZIQFCJXGQZSXPW-HOYKHHGWSA-N 0 0 450.604 5.129 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000012411782 520923524 /nfs/dbraw/zinc/92/35/24/520923524.db2.gz ZMRAMRAQNCUELB-PIIWDFAUSA-N 0 0 463.581 6.632 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1 ZINC000009805256 520923821 /nfs/dbraw/zinc/92/38/21/520923821.db2.gz AVJRABXGGVIUID-YKGWIAGDSA-N 0 0 467.613 6.521 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000004044059 520923858 /nfs/dbraw/zinc/92/38/58/520923858.db2.gz GMZNPKUHFWFKNY-LXFBAYGMSA-N 0 0 472.629 5.846 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000012349900 520924386 /nfs/dbraw/zinc/92/43/86/520924386.db2.gz DVLLZHNLKTVYJU-GDJIYFAZSA-N 0 0 488.653 6.570 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000016285865 520924515 /nfs/dbraw/zinc/92/45/15/520924515.db2.gz ZIQFCJXGQZSXPW-KOSHJBKYSA-N 0 0 450.604 5.129 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N ZINC000013146903 520942474 /nfs/dbraw/zinc/94/24/74/520942474.db2.gz BJZOVPLVGKMJJW-OEMFJLHTSA-N 0 0 467.708 5.736 50 30 aggregator JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCC3)[C@@]12C#N ZINC000013801113 520942856 /nfs/dbraw/zinc/94/28/56/520942856.db2.gz JGXSHQPIXJEUSU-PZUNEJSGSA-N 0 0 479.719 5.880 50 30 JKEARN CCOC(=O)N1CCc2c(sc(/N=C/c3ccc(F)cc3)c2C(=O)Nc2ccccc2OC)C1 ZINC000015946520 520970305 /nfs/dbraw/zinc/97/03/05/520970305.db2.gz DMVPQVVNRPZIQN-MZJWZYIUSA-N 0 0 481.549 5.413 50 30 JKEARN CCOC(=O)N1CCc2c(sc(/N=C/c3cccs3)c2C(=O)Nc2ccc(OC)cc2)C1 ZINC000009907649 520970659 /nfs/dbraw/zinc/97/06/59/520970659.db2.gz RHPCCWZOQUBMAP-ZMOGYAJESA-N 0 0 469.588 5.336 50 30 JKEARN CCOC(=O)N1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2ccccc2OC)C1 ZINC000015946146 520970829 /nfs/dbraw/zinc/97/08/29/520970829.db2.gz HJEPHICXNPBUGY-CVKSISIWSA-N 0 0 463.559 5.274 50 30 JKEARN CCOC(=O)N1CCc2c(sc(/N=C/c3ccccc3F)c2C(=O)Nc2ccccc2OC)C1 ZINC000015946522 520970854 /nfs/dbraw/zinc/97/08/54/520970854.db2.gz HXKZSTZUSKHULW-MZJWZYIUSA-N 0 0 481.549 5.413 50 30 JKEARN CCOc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000009969244 521031558 /nfs/dbraw/zinc/03/15/58/521031558.db2.gz VRFAPBRQXOXLNR-HZHRSRAPSA-N 0 0 468.962 5.225 50 30 JKEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009272776 521035072 /nfs/dbraw/zinc/03/50/72/521035072.db2.gz OSLPPHYKQNQFNP-JOCHJYFZSA-N 0 0 478.342 5.631 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009275573 521035226 /nfs/dbraw/zinc/03/52/26/521035226.db2.gz QDDMHXHREWFIRC-OMSIECJNSA-N 0 0 470.481 5.176 50 30 JKEARN CCOc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3C)C3=C2CC(C)(C)CC3=O)cc1 ZINC000009775662 521041008 /nfs/dbraw/zinc/04/10/08/521041008.db2.gz AFKVVMJRIAQBTC-UHFFFAOYSA-N 0 0 483.652 7.284 50 30 JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O)c1ccccc1 ZINC000011869877 521085327 /nfs/dbraw/zinc/08/53/27/521085327.db2.gz UEBWUPUZTAEAIY-OFCKJYIJSA-N 0 0 490.508 5.012 50 30 biogenic JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O)c1ccccc1 ZINC000011869822 521085840 /nfs/dbraw/zinc/08/58/40/521085840.db2.gz QZKJUDBRCNUEBN-OFCKJYIJSA-N 0 0 460.482 5.003 50 30 biogenic JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)C2=O)c1ccccc1 ZINC000009209918 521086163 /nfs/dbraw/zinc/08/61/63/521086163.db2.gz LEAQOAKAPAXKBC-DCNFDYEASA-N 0 0 456.494 5.551 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc(F)cc1 ZINC000014944109 521089721 /nfs/dbraw/zinc/08/97/21/521089721.db2.gz IRAIJXTYUVMPEQ-SWYRRKHMSA-N 0 0 489.568 5.598 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000009356714 521119265 /nfs/dbraw/zinc/11/92/65/521119265.db2.gz WSLXIAZPDLHOSU-UKAZCEGMSA-N 0 0 494.458 6.627 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000009934348 521167847 /nfs/dbraw/zinc/16/78/47/521167847.db2.gz JHZVPMIYTYYROO-IIMAJNMQSA-N 0 0 482.580 6.014 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000018265651 521168145 /nfs/dbraw/zinc/16/81/45/521168145.db2.gz QRFXZPVMQWAOJM-HHHXNRCGSA-N 0 0 485.540 6.408 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000015745602 521168311 /nfs/dbraw/zinc/16/83/11/521168311.db2.gz XYRSYLVKMNSXRU-LGGPFLRQSA-N 0 0 452.554 6.006 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000018172538 521168892 /nfs/dbraw/zinc/16/88/92/521168892.db2.gz PKYQVIBVXARPFK-YKGWIAGDSA-N 0 0 466.581 6.314 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000009144686 521168947 /nfs/dbraw/zinc/16/89/47/521168947.db2.gz SOXDKTRJTYBWJG-ACSYHNTCSA-N 0 0 486.999 6.659 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000009236825 521169041 /nfs/dbraw/zinc/16/90/41/521169041.db2.gz MOJLGQKCXIBHQU-WRONEBCDSA-N 0 0 497.551 5.914 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1cccs1 ZINC000009428562 521169169 /nfs/dbraw/zinc/16/91/69/521169169.db2.gz LXJJASRGEPERHA-DNOBIOAJSA-N 0 0 458.583 6.067 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000015745597 521169202 /nfs/dbraw/zinc/16/92/02/521169202.db2.gz XYRSYLVKMNSXRU-PBBNMVCDSA-N 0 0 452.554 6.006 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000009236830 521169290 /nfs/dbraw/zinc/16/92/90/521169290.db2.gz MOJLGQKCXIBHQU-OLILMLBXSA-N 0 0 497.551 5.914 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000009183553 521169466 /nfs/dbraw/zinc/16/94/66/521169466.db2.gz AMPPVFGROKAIER-ONOMSOESSA-N 0 0 481.552 6.214 50 30 JKEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(C)cc2C)[C@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21 ZINC000012320941 521175254 /nfs/dbraw/zinc/17/52/54/521175254.db2.gz VCZNNQKWGFMFQI-NVIJWRNBSA-N 0 0 477.564 5.022 50 30 JKEARN CCC(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000001071930 521233070 /nfs/dbraw/zinc/23/30/70/521233070.db2.gz NYVRKRFSIBGNHU-UHFFFAOYSA-N 0 0 452.547 5.411 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009270550 521235788 /nfs/dbraw/zinc/23/57/88/521235788.db2.gz ISUGXEQYKHHJIK-HXUWFJFHSA-N 0 0 468.962 5.595 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000009730694 521236970 /nfs/dbraw/zinc/23/69/70/521236970.db2.gz HTOWWHLHOHKLTH-AVRWGWEMSA-N 0 0 481.976 5.282 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OCC ZINC000016393082 521237194 /nfs/dbraw/zinc/23/71/94/521237194.db2.gz OUXZHJQYZQWIKH-FQRUVTKNSA-N 0 0 461.558 5.019 50 30 JKEARN CCOc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)cc1OC ZINC000009045268 521240280 /nfs/dbraw/zinc/24/02/80/521240280.db2.gz BXIGIXWIHTYSOI-FQEVSTJZSA-N 0 0 473.569 5.462 50 30 biogenic JKEARN CCCC[C@H]1S/C(=N\N=C\c2cccc3ccccc23)N(Cc2cccc3ccccc32)C1=O ZINC000009272544 521253138 /nfs/dbraw/zinc/25/31/38/521253138.db2.gz ZGQQYLMDRNJEPZ-CSGCPUDFSA-N 0 0 465.622 7.017 50 30 JKEARN CCCC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000009357519 521253672 /nfs/dbraw/zinc/25/36/72/521253672.db2.gz VCUGLAXNEHRRGZ-AXMNZLFYSA-N 0 0 474.424 5.482 50 30 JKEARN CCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000009424397 521255533 /nfs/dbraw/zinc/25/55/33/521255533.db2.gz GDRXNQNKFYBKME-YGAJUMRDSA-N 0 0 460.397 5.092 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000726479 521264673 /nfs/dbraw/zinc/26/46/73/521264673.db2.gz BGRISUZBFZETHN-DEOSSOPVSA-N 0 0 453.579 5.184 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009424218 521266287 /nfs/dbraw/zinc/26/62/87/521266287.db2.gz MDBCLSRHWYPTLS-FQEVSTJZSA-N 0 0 452.507 5.081 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009313132 521266739 /nfs/dbraw/zinc/26/67/39/521266739.db2.gz NIDZMDXXMBYRHD-DWXRJYCRSA-N 0 0 469.537 5.187 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009123658 521268312 /nfs/dbraw/zinc/26/83/12/521268312.db2.gz PYJMSRMURWDJGR-QHCPKHFHSA-N 0 0 488.540 5.925 50 30 JKEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4F)nn32)cc1 ZINC000009415298 521268622 /nfs/dbraw/zinc/26/86/22/521268622.db2.gz INFUTWHLSAWLGL-QFIPXVFZSA-N 0 0 450.539 5.130 50 30 JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O)c1ccccc1 ZINC000008917866 521273036 /nfs/dbraw/zinc/27/30/36/521273036.db2.gz DJQQETVRUSETAC-ORVZPOCUSA-N 0 0 490.508 5.012 50 30 biogenic JKEARN CCOC(=O)C([C@@H](Cc1c2ccccc2nc2ccccc21)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] ZINC000016682136 521273206 /nfs/dbraw/zinc/27/32/06/521273206.db2.gz SYUQWLRLASFBGY-FIPFOOKPSA-N 0 0 495.535 5.538 50 30 JKEARN CCCCc1ccc(NC(=O)C(C#N)(CC(=O)N2CCCCCC2)CC(=O)N2CCCCCC2)cc1 ZINC000009540300 521276264 /nfs/dbraw/zinc/27/62/64/521276264.db2.gz MXNQNZPLNWCUNI-UHFFFAOYSA-N 0 0 494.680 5.063 50 30 JKEARN CCCCc1ccc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1 ZINC000013574723 521288862 /nfs/dbraw/zinc/28/88/62/521288862.db2.gz HOPWXMPIXRCCBC-WYMLVPIESA-N 0 0 461.612 6.431 50 30 JKEARN CCOc1ccc2ccc(OCC)c(/C=C3/S/C(=N\c4cccc(Cl)c4C)NC3=O)c2c1 ZINC000009311698 521296105 /nfs/dbraw/zinc/29/61/05/521296105.db2.gz OGNBGDWVIPDOBD-OEAKJJBVSA-N 0 0 466.990 6.491 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000009122792 521300359 /nfs/dbraw/zinc/30/03/59/521300359.db2.gz LFUHOYRCBMVHDN-HSZRJFAPSA-N 0 0 486.549 5.487 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009008557 521301674 /nfs/dbraw/zinc/30/16/74/521301674.db2.gz ITPWXPXOVMWZHO-VWLOTQADSA-N 0 0 498.604 6.601 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009123541 521301881 /nfs/dbraw/zinc/30/18/81/521301881.db2.gz DYCUASWAAOUEFG-OAQYLSRUSA-N 0 0 476.579 5.848 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009069377 521301923 /nfs/dbraw/zinc/30/19/23/521301923.db2.gz PMYXEKKQBWBRCK-HSZRJFAPSA-N 0 0 488.565 6.194 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009008556 521302045 /nfs/dbraw/zinc/30/20/45/521302045.db2.gz ITPWXPXOVMWZHO-RUZDIDTESA-N 0 0 498.604 6.601 50 30 JKEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(C)c(Cl)cc4OC)CC3)c2c1 ZINC000044167715 521308212 /nfs/dbraw/zinc/30/82/12/521308212.db2.gz KWPXGGBMYBHTRQ-UHFFFAOYSA-N 0 0 478.980 5.331 50 30 JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(OC)cc3)C4=O)c2c1 ZINC000011868941 521309587 /nfs/dbraw/zinc/30/95/87/521309587.db2.gz PFCRHEZVPTXRBU-MXAYSNPKSA-N 0 0 470.477 5.984 50 30 biogenic JKEARN CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc(C)c(C(=O)Nc2ccccc2)cc1C#N ZINC000008768664 521310884 /nfs/dbraw/zinc/31/08/84/521310884.db2.gz OUFAAUPEGHBBKK-UHFFFAOYSA-N 0 0 485.034 5.370 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NCc4cc(OC)c(OC)c(OC)c4)c3c2C1 ZINC000033097077 521363120 /nfs/dbraw/zinc/36/31/20/521363120.db2.gz KAKVKBBSTKMCEK-VXBIXPQQSA-N 0 0 468.623 5.704 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NC(C)c4ccc(-c5ccccc5)cc4)c3c2C1 ZINC000009360826 521364419 /nfs/dbraw/zinc/36/44/19/521364419.db2.gz QHRLOIUYIJSRIE-VTGLWPOZSA-N 0 0 468.670 7.736 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)sc2C1 ZINC000002768811 521365502 /nfs/dbraw/zinc/36/55/02/521365502.db2.gz LSAPOFWLVMXTTD-LBPRGKRZSA-N 0 0 458.538 5.097 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NCc4cccc(Br)c4)c3c2C1 ZINC000009014086 521365639 /nfs/dbraw/zinc/36/56/39/521365639.db2.gz TYPYRPNVTQBBDX-PZIWGWIQSA-N 0 0 457.441 6.441 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NC(C)c4ccc(-c5ccccc5)cc4)c3c2C1 ZINC000009462775 521366652 /nfs/dbraw/zinc/36/66/52/521366652.db2.gz QHRLOIUYIJSRIE-ZPVYZBHKSA-N 0 0 468.670 7.736 50 30 JKEARN CCOC(=O)c1c(/N=C/c2c3c(cc(C(C)(C)C)c2O)oc2c3CCCC2)sc2c1CCCC2 ZINC000016683078 521375065 /nfs/dbraw/zinc/37/50/65/521375065.db2.gz SRIFLMADXBSYJW-WKULSOCRSA-N 0 0 479.642 7.182 50 30 JKEARN CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc(-c2ccc(OC)cc2)ccc1C#N ZINC000012249724 521391786 /nfs/dbraw/zinc/39/17/86/521391786.db2.gz WOYCELCMXDMMKT-UHFFFAOYSA-N 0 0 481.599 5.215 50 30 JKEARN CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(OC(=O)C#Cc3ccccc3)cc21 ZINC000002060236 521393427 /nfs/dbraw/zinc/39/34/27/521393427.db2.gz OCWBDYXOOQCMCE-UHFFFAOYSA-N 0 0 453.494 5.081 50 30 biogenic JKEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009424812 521417098 /nfs/dbraw/zinc/41/70/98/521417098.db2.gz BZJWCWQXWDUQKB-UZTOHYMASA-N 0 0 483.564 5.230 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N)CCCC2 ZINC000008451102 521416945 /nfs/dbraw/zinc/41/69/45/521416945.db2.gz SGNHWPZBLMZEDN-UHFFFAOYSA-N 0 0 483.537 5.128 50 30 JKEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009424813 521424443 /nfs/dbraw/zinc/42/44/43/521424443.db2.gz BZJWCWQXWDUQKB-PPHZAIPVSA-N 0 0 483.564 5.230 50 30 JKEARN CCOc1cccc2cc(C(=O)Nc3cccc(C)c3)/c(=N/c3sc4c(c3C#N)CCCC4)oc21 ZINC000027520284 521435314 /nfs/dbraw/zinc/43/53/14/521435314.db2.gz AQNIOSPYJJOMEI-QVTSOHHYSA-N 0 0 483.593 6.437 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1 ZINC000009783056 521459327 /nfs/dbraw/zinc/45/93/27/521459327.db2.gz MFGWXVGUMVZITB-PMERELPUSA-N 0 0 491.587 7.586 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)o2)cc1 ZINC000020602012 521459914 /nfs/dbraw/zinc/45/99/14/521459914.db2.gz USVGARUKFSDZGL-UHFFFAOYSA-N 0 0 487.596 6.097 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2C)cc1 ZINC000002903955 521464365 /nfs/dbraw/zinc/46/43/65/521464365.db2.gz DUUCAVSCLLRBLM-SXVBQMOPSA-N 0 0 466.946 6.011 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009379967 521481265 /nfs/dbraw/zinc/48/12/65/521481265.db2.gz CFGMDYPIRDCDLT-HSZRJFAPSA-N 0 0 491.927 5.308 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccc(C)c(C)c1 ZINC000009305709 521510802 /nfs/dbraw/zinc/51/08/02/521510802.db2.gz JGDWNDKYLYIXQH-PRGMTJJQSA-N 0 0 471.409 7.494 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccc(C)c(C)c1 ZINC000009305707 521511175 /nfs/dbraw/zinc/51/11/75/521511175.db2.gz DWZIDZAHBGREID-YMURDISESA-N 0 0 460.574 6.645 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccc(F)c3)sc3c2CC[C@H](C)C3)cc1 ZINC000015945884 521513034 /nfs/dbraw/zinc/51/30/34/521513034.db2.gz DRMCAGNNYUYBQQ-SSVJFZKPSA-N 0 0 464.562 6.192 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCCc1c[nH]c2ccccc12 ZINC000032943227 521514785 /nfs/dbraw/zinc/51/47/85/521514785.db2.gz FBZDENBNOSSITN-UHFFFAOYSA-N 0 0 469.589 5.073 50 30 JKEARN CCN1C(=O)/C(=C\C=C2/Sc3c(ccc4ccccc34)N2CC)S/C1=N/c1ccc(OC)cc1 ZINC000009082913 521515276 /nfs/dbraw/zinc/51/52/76/521515276.db2.gz RAKGSGZKDQGOEO-SWHKZQNLSA-N 0 0 487.650 6.789 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009299679 521515340 /nfs/dbraw/zinc/51/53/40/521515340.db2.gz RPHCGQPJLZUPME-MDIFQPDJSA-N 0 0 477.498 5.265 50 30 JKEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000008980301 521533703 /nfs/dbraw/zinc/53/37/03/521533703.db2.gz RTTLFOPNMOLBJG-JOCHJYFZSA-N 0 0 492.023 5.196 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009861089 521579713 /nfs/dbraw/zinc/57/97/13/521579713.db2.gz SVVHPDWVAMEHJU-RUZDIDTESA-N 0 0 460.574 5.337 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OCc2ccc(OC)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009113581 521579884 /nfs/dbraw/zinc/57/98/84/521579884.db2.gz BMHIZECIIQYECQ-AREMUKBSSA-N 0 0 475.585 5.441 50 30 JKEARN CCOc1ccccc1[C@@H]1CC(=O)C2C(=Nc3ccccc3N(C(C)=O)[C@H]2c2ccc(OC)cc2)C1 ZINC000009183600 521580442 /nfs/dbraw/zinc/58/04/42/521580442.db2.gz MYNXSGUKFHALKI-JRPXNJEYSA-N 0 0 482.580 6.014 50 30 JKEARN CCOc1ccccc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2 ZINC000012412456 521580550 /nfs/dbraw/zinc/58/05/50/521580550.db2.gz KLEOVCFPJKWHOY-FQEVSTJZSA-N 0 0 488.653 6.451 50 30 JKEARN CCOc1ccccc1[C@H]1CC(=O)C2C(=Nc3ccccc3N(C(=O)CC)[C@@H]2c2ccc(OC)cc2)C1 ZINC000000681810 521590402 /nfs/dbraw/zinc/59/04/02/521590402.db2.gz ATPUWYIQMHFFMZ-ROTAYESASA-N 0 0 496.607 6.405 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3cc(C)ccc3C)nn21 ZINC000020850592 521590674 /nfs/dbraw/zinc/59/06/74/521590674.db2.gz GHGNCAPSISJITO-VWLOTQADSA-N 0 0 488.657 6.244 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3cccc(Cl)c3)nn21 ZINC000009856587 521590680 /nfs/dbraw/zinc/59/06/80/521590680.db2.gz LYXWADYTNBUCJX-QFIPXVFZSA-N 0 0 466.994 5.645 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccccc3C)nn21 ZINC000020850952 521590705 /nfs/dbraw/zinc/59/07/05/521590705.db2.gz DYJXWPUBCWDLIM-DEOSSOPVSA-N 0 0 474.630 5.936 50 30 JKEARN CCOC(=O)c1sc(N=NCc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)nc1C ZINC000003961737 521610565 /nfs/dbraw/zinc/61/05/65/521610565.db2.gz KKFPSJDTAJQMPY-WYMPLXKRSA-N 0 0 459.955 5.315 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(C#N)c1C ZINC000013940875 521613913 /nfs/dbraw/zinc/61/39/13/521613913.db2.gz QINAYDKEMAVTEB-UHFFFAOYSA-N 0 0 484.961 5.598 50 30 JKEARN CCOC(=O)c1sc2nc(C)nc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)c2c1C ZINC000003302128 521618480 /nfs/dbraw/zinc/61/84/80/521618480.db2.gz RWRWHXSISAOGRB-UHFFFAOYSA-N 0 0 482.631 5.141 50 30 JKEARN CCC[NH+](CCC)Cc1c2c(c(C)cc1[O-])C(=O)/C(=C\c1cc3cc(Br)ccc3o1)O2 ZINC000020650011 521647804 /nfs/dbraw/zinc/64/78/04/521647804.db2.gz IOCUQFODUWHCSS-LPYMAVHISA-N 0 0 484.390 6.448 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S/C1=N\c1ccccc1 ZINC000009304634 521698448 /nfs/dbraw/zinc/69/84/48/521698448.db2.gz HWRQWEGHSACCSY-RINAVELBSA-N 0 0 461.381 5.480 50 30 JKEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O ZINC000009193982 521703360 /nfs/dbraw/zinc/70/33/60/521703360.db2.gz KLKJNBHEQVNIER-UHFFFAOYSA-N 0 0 481.957 5.163 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1 ZINC000002779893 521709519 /nfs/dbraw/zinc/70/95/19/521709519.db2.gz CXLBAKWDCNLGON-NVQXNPDNSA-N 0 0 461.627 5.653 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000002775876 521709551 /nfs/dbraw/zinc/70/95/51/521709551.db2.gz MZBCAXCLBYPBGE-FQEVSTJZSA-N 0 0 467.553 5.606 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000002784172 521709558 /nfs/dbraw/zinc/70/95/58/521709558.db2.gz VGMAXINGOJPORV-VWLOTQADSA-N 0 0 463.599 5.743 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002927630 521709595 /nfs/dbraw/zinc/70/95/95/521709595.db2.gz DKGSCZMYKPYYSH-FNZWTVRRSA-N 0 0 491.609 5.073 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002806030 521709666 /nfs/dbraw/zinc/70/96/66/521709666.db2.gz IDGRTRSFAZCIQN-XDHUDOTRSA-N 0 0 499.654 5.120 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000002762178 521709754 /nfs/dbraw/zinc/70/97/54/521709754.db2.gz HNXMTUPLJVDEIL-SIBVEZHUSA-N 0 0 481.614 5.255 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002779783 521709815 /nfs/dbraw/zinc/70/98/15/521709815.db2.gz XOYZLAXRYTWLIB-NBGIEHNGSA-N 0 0 492.597 5.253 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 ZINC000002771832 521710026 /nfs/dbraw/zinc/71/00/26/521710026.db2.gz GIKVRMIDDRHKNB-MWTRTKDXSA-N 0 0 457.617 5.307 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1Cl ZINC000002731804 521710148 /nfs/dbraw/zinc/71/01/48/521710148.db2.gz AFGBAWUTJIXXJK-MWTRTKDXSA-N 0 0 488.074 6.059 50 30 JKEARN CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000021722893 521711820 /nfs/dbraw/zinc/71/18/20/521711820.db2.gz MHSGLEOBLAINQG-VWLOTQADSA-N 0 0 465.569 5.578 50 30 JKEARN CCN1c2ccccc2S/C1=C/C=C1\S/C(=N\c2ccc(Br)cc2)N(C)C1=O ZINC000004872178 521730989 /nfs/dbraw/zinc/73/09/89/521730989.db2.gz NZNHZXJYTPHHJU-QUNWVACPSA-N 0 0 472.433 5.999 50 30 JKEARN COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2F)sc2c1CCCC2 ZINC000001424259 521761899 /nfs/dbraw/zinc/76/18/99/521761899.db2.gz BHDQRPJGTUUXKQ-QFIPXVFZSA-N 0 0 494.588 5.159 50 30 JKEARN CCSc1nc2ccc(NC(=O)CSc3nc(-c4cccc(OC)c4)ccc3C#N)cc2s1 ZINC000008451070 521786583 /nfs/dbraw/zinc/78/65/83/521786583.db2.gz DAPIKYKRTQYJOW-UHFFFAOYSA-N 0 0 492.651 6.081 50 30 JKEARN CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1 ZINC000008782499 521792152 /nfs/dbraw/zinc/79/21/52/521792152.db2.gz DHAUHKREPOVNEV-FOKLQQMPSA-N 0 0 463.346 6.011 50 30 JKEARN CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2cccc(Cl)c2Cl)o1 ZINC000036611426 521792262 /nfs/dbraw/zinc/79/22/62/521792262.db2.gz PJTASBQQCQDFHM-LIMNOBDPSA-N 0 0 465.284 5.770 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009984671 521798822 /nfs/dbraw/zinc/79/88/22/521798822.db2.gz SDRWTFFWHKHAQM-HSZRJFAPSA-N 0 0 495.714 6.369 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CCC2 ZINC000009984379 521801680 /nfs/dbraw/zinc/80/16/80/521801680.db2.gz GNYNGAAITOHSPM-QFIPXVFZSA-N 0 0 467.660 5.733 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009983107 521801836 /nfs/dbraw/zinc/80/18/36/521801836.db2.gz MVYRHKWUVOGVQO-HSZRJFAPSA-N 0 0 498.689 6.804 50 30 JKEARN CCC(=C(O)NC(=Nc1nc(C)cc(C)n1)NCCc1c[nH]c2ccc(Cl)cc12)c1ccccc1 ZINC000014730345 521802221 /nfs/dbraw/zinc/80/22/21/521802221.db2.gz POAXULJIJRGNEP-JOCHJYFZSA-N 0 0 489.023 5.549 50 30 JKEARN COc1c(Cl)cc(Cl)cc1/C=N/c1cnn(C)c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000000850514 521835962 /nfs/dbraw/zinc/83/59/62/521835962.db2.gz OTEVMTIUIWDGPH-JQAMDZJQSA-N 0 0 471.266 5.757 50 30 JKEARN CC[C@@H](C(=O)Nc1c(F)c(F)cc(F)c1F)n1c2cc(C)c(C)cc2nc(C(F)(F)F)c1=O ZINC000033251154 521862986 /nfs/dbraw/zinc/86/29/86/521862986.db2.gz WFZFZCYEALLDOE-ZDUSSCGKSA-N 0 0 475.364 5.178 50 30 JKEARN COc1cc(-c2c(NC(=O)c3ccccc3)oc3ccc(Cl)cc3c2=O)cc(OC)c1OC ZINC000009487644 521893824 /nfs/dbraw/zinc/89/38/24/521893824.db2.gz GWHYMHIQKNIXPI-UHFFFAOYSA-N 0 0 465.889 5.776 50 30 JKEARN CCc1ccccc1NC(=O)c1c(/N=C/c2ccc(F)cc2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000015946496 521903071 /nfs/dbraw/zinc/90/30/71/521903071.db2.gz OZERWHILRFRAJZ-SOTNGODCSA-N 0 0 462.634 7.604 50 30 JKEARN CCc1ccccc1NC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000015946497 521903604 /nfs/dbraw/zinc/90/36/04/521903604.db2.gz GKBUUUZEYPYQEC-IIELIFRRSA-N 0 0 489.641 7.373 50 30 JKEARN COc1cc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=N3)cc(OC)c1OC ZINC000009731809 521905710 /nfs/dbraw/zinc/90/57/10/521905710.db2.gz WNWJHVNTNYRMQQ-JOCHJYFZSA-N 0 0 494.979 5.282 50 30 JKEARN CCc1ccccc1NC(=O)c1c2c(sc1/N=C/c1ccc(OC)cc1)C[C@H](C(C)(C)C)CC2 ZINC000015946482 521906284 /nfs/dbraw/zinc/90/62/84/521906284.db2.gz QXQPJCRHYMUQOH-OPKDQHMBSA-N 0 0 474.670 7.473 50 30 JKEARN CCc1ccccc1NC(=S)N/N=C1\C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21 ZINC000003041229 521908367 /nfs/dbraw/zinc/90/83/67/521908367.db2.gz TZMRIVYFGDUZFH-SLMZUGIISA-N 0 0 466.969 5.279 50 30 JKEARN COC(=O)c1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1 ZINC000009476983 521934004 /nfs/dbraw/zinc/93/40/04/521934004.db2.gz RRDRYNOISLWLDB-UYRXBGFRSA-N 0 0 473.481 5.064 50 30 JKEARN COc1cc(/C=C/C(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)ccc1O ZINC000016957623 521939553 /nfs/dbraw/zinc/93/95/53/521939553.db2.gz ZZNSOJTZSARKIF-JQIJEIRASA-N 0 0 493.588 6.582 50 30 JKEARN COC(=O)c1ccc(/N=C/c2c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc32)cc1 ZINC000003112586 521939843 /nfs/dbraw/zinc/93/98/43/521939843.db2.gz FGLKYAFSXSKWTC-JVWAILMASA-N 0 0 454.438 5.504 50 30 JKEARN 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JKEARN COC(=O)c1sccc1NN=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21 ZINC000020615709 522443174 /nfs/dbraw/zinc/44/31/74/522443174.db2.gz VQXIIFYKYXPECV-XIEYBQDHSA-N 0 0 460.342 5.205 50 30 JKEARN COc1cc(Cl)cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)c1O ZINC000002082354 522529961 /nfs/dbraw/zinc/52/99/61/522529961.db2.gz IUEHLRSOUNXVQW-AVXIRIOFSA-N 0 0 464.974 6.480 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000009720797 522629568 /nfs/dbraw/zinc/62/95/68/522629568.db2.gz IRSNMXQBKBYWLF-IJNNOMSTSA-N 0 0 493.629 5.087 50 30 JKEARN CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2 ZINC000003054286 522670912 /nfs/dbraw/zinc/67/09/12/522670912.db2.gz FIIBGOXAARWINL-UHFFFAOYSA-N 0 0 461.974 5.637 50 30 JKEARN CCc1nnc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1/N=C/c1c[nH]c2ccccc12 ZINC000003144571 522721548 /nfs/dbraw/zinc/72/15/48/522721548.db2.gz QTDWEYHNSACSJA-NDZAJKAJSA-N 0 0 457.541 5.724 50 30 JKEARN CN(CCN(C)/N=C/c1c2ccccc2cc2ccccc21)/N=C/c1c2ccccc2cc2ccccc21 ZINC000002897047 522808137 /nfs/dbraw/zinc/80/81/37/522808137.db2.gz JEXKHLOELBKRIR-VJTPSNAYSA-N 0 0 494.642 7.531 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1C)CCCC2 ZINC000015946415 522819116 /nfs/dbraw/zinc/81/91/16/522819116.db2.gz DLDUESGEUAYPLQ-RWPZCVJISA-N 0 0 478.614 6.272 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=N/c1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCCC2 ZINC000015946511 522820811 /nfs/dbraw/zinc/82/08/11/522820811.db2.gz OIYXDMMXCZFRFQ-RWPZCVJISA-N 0 0 499.032 6.699 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc(Br)cc3)ccc2C1=O ZINC000002411577 522821794 /nfs/dbraw/zinc/82/17/94/522821794.db2.gz ZWKRJLUOSMIOFT-MYKKPKGFSA-N 0 0 497.341 5.670 50 30 JKEARN COc1cc(OC)c([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000628680 522829378 /nfs/dbraw/zinc/82/93/78/522829378.db2.gz UQFVPSHNJUVAGL-AREMUKBSSA-N 0 0 491.584 5.060 50 30 JKEARN COc1cc(OC)c([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1OC ZINC000009804754 522832628 /nfs/dbraw/zinc/83/26/28/522832628.db2.gz SSCSMJNSLDDZRE-NDEPHWFRSA-N 0 0 484.552 5.529 50 30 JKEARN COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)c1 ZINC000009548042 522859820 /nfs/dbraw/zinc/85/98/20/522859820.db2.gz GBVCYEXLYZIWEX-AQHIEDMUSA-N 0 0 494.883 5.059 50 30 JKEARN COc1cc(OC)cc(C(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)c1 ZINC000009422756 522859882 /nfs/dbraw/zinc/85/98/82/522859882.db2.gz RKXLOHABEGJPPN-DHRITJCHSA-N 0 0 469.493 5.339 50 30 JKEARN COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=Cc2cc(C)n(-c3cc(C)ccc3C)c2C)C1=O ZINC000033155029 522869377 /nfs/dbraw/zinc/86/93/77/522869377.db2.gz RWVWFFGKXRSCNW-YUMHPJSZSA-N 0 0 468.597 6.205 50 30 JKEARN COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O ZINC000027570802 522869459 /nfs/dbraw/zinc/86/94/59/522869459.db2.gz QXEQWYJXHMZSCI-HYARGMPZSA-N 0 0 458.470 5.349 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2Br)o1 ZINC000025694886 522877115 /nfs/dbraw/zinc/87/71/15/522877115.db2.gz QOYQLXNFBRBMEM-JOCHJYFZSA-N 0 0 470.363 5.486 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1 ZINC000000648479 522878918 /nfs/dbraw/zinc/87/89/18/522878918.db2.gz QHXJTMKNODNHPK-VWLOTQADSA-N 0 0 496.003 5.705 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000009805127 522879704 /nfs/dbraw/zinc/87/97/04/522879704.db2.gz GRNOOQWONBBKLI-IVCQMTBJSA-N 0 0 489.955 5.289 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000000708248 522881324 /nfs/dbraw/zinc/88/13/24/522881324.db2.gz OXSJJHTYAPZJSG-RCDICMHDSA-N 0 0 476.787 6.181 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(Br)cc1 ZINC000000844319 522881523 /nfs/dbraw/zinc/88/15/23/522881523.db2.gz FRWBIXHXZYUUFA-NYHFZMIOSA-N 0 0 486.793 5.637 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000853891 522883177 /nfs/dbraw/zinc/88/31/77/522883177.db2.gz XDQBBUGOILMFQN-FUFSCUOVSA-N 0 0 479.576 5.800 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)c(Br)c1 ZINC000016392896 522883207 /nfs/dbraw/zinc/88/32/07/522883207.db2.gz YFFKUXLBDZLCHM-JPYJTQIMSA-N 0 0 466.375 5.292 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000001132933 522883677 /nfs/dbraw/zinc/88/36/77/522883677.db2.gz ZDLJXMDNWDSWCF-MNNSJKJDSA-N 0 0 497.566 5.939 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000000797901 522884934 /nfs/dbraw/zinc/88/49/34/522884934.db2.gz ACLRDTYARXECRZ-XMMPIXPASA-N 0 0 455.485 5.146 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 ZINC000019804509 522885364 /nfs/dbraw/zinc/88/53/64/522885364.db2.gz DJGFQKHBFXVSOS-RUZDIDTESA-N 0 0 485.511 5.155 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(C)c2)cc1 ZINC000008437426 522885450 /nfs/dbraw/zinc/88/54/50/522885450.db2.gz UBNKLSHRZHCQMU-RUZDIDTESA-N 0 0 451.522 5.315 50 30 JKEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2cccc(Cl)c2)c1 ZINC000002770320 522892344 /nfs/dbraw/zinc/89/23/44/522892344.db2.gz LAXQXLILZHJRKH-JOCHJYFZSA-N 0 0 497.975 5.028 50 30 JKEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2cccc(Cl)c2)c1 ZINC000002770321 522892508 /nfs/dbraw/zinc/89/25/08/522892508.db2.gz LAXQXLILZHJRKH-QFIPXVFZSA-N 0 0 497.975 5.028 50 30 JKEARN COCc1cc(C)nc(N=NCc2ccccc2OCc2ccc(Cl)cc2Cl)c1C#N ZINC000009347922 522917163 /nfs/dbraw/zinc/91/71/63/522917163.db2.gz BQDDLDJSKLUKRA-KKMKTNMSSA-N 0 0 455.345 5.740 50 30 JKEARN COCc1cc(C)nc2sc(/C(C)=N/N=C(\C)c3sc4nc(C)cc(COC)c4c3N)c(N)c21 ZINC000012445332 522920376 /nfs/dbraw/zinc/92/03/76/522920376.db2.gz YUSOBWNBJHCYSE-HZUVFDMRSA-N 0 0 496.662 5.213 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc(OC)c1OC ZINC000001439842 522922111 /nfs/dbraw/zinc/92/21/11/522922111.db2.gz PVLWYXVGLHBIRL-OQRWROFFSA-N 0 0 490.987 6.345 50 30 JKEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(Cl)c4)nn32)cc(OC)c1OC ZINC000009731841 522922839 /nfs/dbraw/zinc/92/28/39/522922839.db2.gz AQCNAOCTSCZTLO-JOCHJYFZSA-N 0 0 494.979 5.282 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)cc2)cc(OC)c1OC ZINC000004035947 522922856 /nfs/dbraw/zinc/92/28/56/522922856.db2.gz BYQHCZPNRMAELD-CBZJRKILSA-N 0 0 472.541 5.398 50 30 JKEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000015911943 522929084 /nfs/dbraw/zinc/92/90/84/522929084.db2.gz TZFOBZXWSOLMSN-DEOSSOPVSA-N 0 0 462.933 5.438 50 30 JKEARN COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000009805194 522929155 /nfs/dbraw/zinc/92/91/55/522929155.db2.gz ROIXWXOTTWYBNS-NDEPHWFRSA-N 0 0 482.536 5.437 50 30 JKEARN COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000012384451 522929941 /nfs/dbraw/zinc/92/99/41/522929941.db2.gz CLQYYVAZUPFFOC-MHZLTWQESA-N 0 0 498.579 5.862 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000010013639 522953555 /nfs/dbraw/zinc/95/35/55/522953555.db2.gz XLVGVSVMSMGJRS-MMTVBGGISA-N 0 0 498.554 5.540 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Br)cc2)ccc1O ZINC000033321093 522959122 /nfs/dbraw/zinc/95/91/22/522959122.db2.gz CVLSGMCMOCCWJZ-QRQCRPRQSA-N 0 0 481.346 5.418 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc(OC)c1OC ZINC000004035946 522959196 /nfs/dbraw/zinc/95/91/96/522959196.db2.gz BYQHCZPNRMAELD-CRYYWNKWSA-N 0 0 472.541 5.398 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc(OC)c1OC ZINC000004211012 522959283 /nfs/dbraw/zinc/95/92/83/522959283.db2.gz WKPIJHNOWAJDJJ-CRYYWNKWSA-N 0 0 474.532 5.831 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)s2)cc(OC)c1OC ZINC000008430576 522959507 /nfs/dbraw/zinc/95/95/07/522959507.db2.gz RIIMHZMWODZTGR-DXPJPUQTSA-N 0 0 476.598 6.062 50 30 JKEARN COc1cc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1Cl ZINC000015022562 522961106 /nfs/dbraw/zinc/96/11/06/522961106.db2.gz PRTTXJXTKCGOEU-LJQANCHMSA-N 0 0 474.896 5.291 50 30 JKEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl ZINC000015911980 522962169 /nfs/dbraw/zinc/96/21/69/522962169.db2.gz CTZJFNHGZZADQB-XMMPIXPASA-N 0 0 497.378 6.092 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc2sc(=O)oc21 ZINC000002965635 522965636 /nfs/dbraw/zinc/96/56/36/522965636.db2.gz URWVEFCBNZMAMF-XMMPIXPASA-N 0 0 457.551 6.326 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000010007600 522966008 /nfs/dbraw/zinc/96/60/08/522966008.db2.gz SPRYOESYPTYMHW-SSEXGKCCSA-N 0 0 462.549 6.496 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(OC)c1OC ZINC000013923845 522966024 /nfs/dbraw/zinc/96/60/24/522966024.db2.gz PQLXSVHOAKDYQW-WHLCRQNOSA-N 0 0 470.569 6.000 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(OC)c1O ZINC000001135560 522966049 /nfs/dbraw/zinc/96/60/49/522966049.db2.gz QRNALKLWLVOBTQ-XRHLQHRESA-N 0 0 456.542 5.697 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000010007604 522966235 /nfs/dbraw/zinc/96/62/35/522966235.db2.gz SINVXFICHMIZRA-WJOKGBTCSA-N 0 0 490.603 7.132 50 30 JKEARN COc1cc2c(c(OC)c1)[C@@H](c1cccnc1)C1=C(C[C@@H](c3ccc(OC)c(OC)c3)CC1=O)N2 ZINC000018199773 522994196 /nfs/dbraw/zinc/99/41/96/522994196.db2.gz NOQHFWPUGDTGQQ-DWXRJYCRSA-N 0 0 472.541 5.074 50 30 JKEARN COc1cc2c(c(OC)c1)[C@H](c1sccc1C)C1=C(C[C@H](c3ccc(OC)c(OC)c3)CC1=O)N2 ZINC000012349824 522994429 /nfs/dbraw/zinc/99/44/29/522994429.db2.gz RODIXRZKWDMMOT-CBZJRKILSA-N 0 0 491.609 6.049 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3ccc(N(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000009433977 523022549 /nfs/dbraw/zinc/02/25/49/523022549.db2.gz MVFIWZRWFFMLHS-JOCHJYFZSA-N 0 0 458.602 5.409 50 30 biogenic JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(N(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000009433976 523023112 /nfs/dbraw/zinc/02/31/12/523023112.db2.gz MVFIWZRWFFMLHS-QFIPXVFZSA-N 0 0 458.602 5.409 50 30 biogenic JKEARN COc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018199908 523048838 /nfs/dbraw/zinc/04/88/38/523048838.db2.gz MSWVFGPDFHZQBV-SHACYNPGSA-N 0 0 486.420 7.030 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)Nc3c(C)cccc3C)c2C#N)cc1 ZINC000002060955 523085457 /nfs/dbraw/zinc/08/54/57/523085457.db2.gz RQYGRLDNRMHPHR-OAQYLSRUSA-N 0 0 493.632 7.032 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC[S@@](=O)Cc3ccccc3)n2)cc1 ZINC000004643072 523086048 /nfs/dbraw/zinc/08/60/48/523086048.db2.gz ZBYZYRPOCGFPSE-UMSFTDKQSA-N 0 0 484.646 6.337 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)N3CCCC[C@H]3C)n2)cc1 ZINC000012385122 523103199 /nfs/dbraw/zinc/10/31/99/523103199.db2.gz UBYCZKSSJZSTBP-OAHLLOKOSA-N 0 0 463.525 5.531 50 30 JKEARN COc1ccc(-c2cc3n(n2)[C@H](c2ccc(Br)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000021658652 523122731 /nfs/dbraw/zinc/12/27/31/523122731.db2.gz VAYPJZWSVOJYGM-XMMPIXPASA-N 0 0 478.390 5.979 50 30 JKEARN COC(=O)CCc1sc(N=NC2CCCc3c4ccccc4[nH]c32)nc1-c1ccc(OC)cc1 ZINC000009272588 523126662 /nfs/dbraw/zinc/12/66/62/523126662.db2.gz OMBIXGLCPJCFPC-ANYBSYGZSA-N 0 0 474.586 5.558 50 30 JKEARN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009597379 523179884 /nfs/dbraw/zinc/17/98/84/523179884.db2.gz IQSZBXQQKNONOH-QFIPXVFZSA-N 0 0 459.546 5.303 50 30 JKEARN CCn1c(SCC(=O)NC2(C#N)CCCC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000009515546 523221953 /nfs/dbraw/zinc/22/19/53/523221953.db2.gz NKDTZZUDEXZWNR-UHFFFAOYSA-N 0 0 496.640 5.533 50 30 JKEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000017242721 523233616 /nfs/dbraw/zinc/23/36/16/523233616.db2.gz LEJGSSGSMDSADB-JOCHJYFZSA-N 0 0 464.953 5.274 50 30 JKEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000009731777 523233896 /nfs/dbraw/zinc/23/38/96/523233896.db2.gz OAFGOPRVRWCXSA-JOCHJYFZSA-N 0 0 464.953 5.274 50 30 JKEARN CN(Cc1ccc(F)cc1)C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000014637106 523246945 /nfs/dbraw/zinc/24/69/45/523246945.db2.gz RYTZRWXVVKGFAL-UHFFFAOYSA-N 0 0 465.497 5.590 50 30 JKEARN CCn1c2ccccc2c2cc(/C=N/c3ccc(S(=O)(=O)Nc4c(C)cc(C)cc4C)cc3)ccc21 ZINC000006058705 523273901 /nfs/dbraw/zinc/27/39/01/523273901.db2.gz CPRVUCSNXXENNI-ZCTHSVRISA-N 0 0 495.648 7.291 50 30 JKEARN CCn1c2ccccc2c2cc(/C=C(\C(=O)c3ccccc3)c3nc4ccccc4s3)ccc21 ZINC000033594180 523275001 /nfs/dbraw/zinc/27/50/01/523275001.db2.gz YIEIHOCIAFFZRH-LYBHJNIJSA-N 0 0 458.586 7.848 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009086302 523276378 /nfs/dbraw/zinc/27/63/78/523276378.db2.gz USBURGONCTXCSK-XMMPIXPASA-N 0 0 477.944 5.747 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)[C@@H](C(=O)OC)[C@H](C)C4)ccc21 ZINC000009762527 523276379 /nfs/dbraw/zinc/27/63/79/523276379.db2.gz YBTJRSSOHJZJLW-YZALXGLNSA-N 0 0 479.580 6.045 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3Nc4ccccc4NC4=C3C(=O)[C@H](C(=O)OC)[C@@H](C)C4)ccc21 ZINC000012463374 523278277 /nfs/dbraw/zinc/27/82/77/523278277.db2.gz YBTJRSSOHJZJLW-WDXFSKPBSA-N 0 0 479.580 6.045 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009380641 523278716 /nfs/dbraw/zinc/27/87/16/523278716.db2.gz OLBLGDPLYKNPEZ-SANMLTNESA-N 0 0 493.644 5.942 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009462185 523281113 /nfs/dbraw/zinc/28/11/13/523281113.db2.gz PZERWVUMNYBKQJ-SANMLTNESA-N 0 0 489.543 5.328 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c2cc(OC)ccc21 ZINC000009423391 523303688 /nfs/dbraw/zinc/30/36/88/523303688.db2.gz QINMJEKUPWQRBL-UVHMKAGCSA-N 0 0 499.519 5.522 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C2=O)c2cc(OC)ccc21 ZINC000009421951 523304379 /nfs/dbraw/zinc/30/43/79/523304379.db2.gz RVFXAAIHWRFIEN-CCVNUDIWSA-N 0 0 467.565 6.790 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c2ccccc21 ZINC000008993621 523305699 /nfs/dbraw/zinc/30/56/99/523305699.db2.gz MJLLLDWOGWTXIG-ZVHZXABRSA-N 0 0 499.519 5.522 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC/C=C/c4ccccc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009422231 523305821 /nfs/dbraw/zinc/30/58/21/523305821.db2.gz NWGXKXFINXVSOJ-OVBDTSCISA-N 0 0 465.549 6.687 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)/C=C/c4ccccc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009423075 523305915 /nfs/dbraw/zinc/30/59/15/523305915.db2.gz GQVNWIMJKOIVIS-OHRRRPBESA-N 0 0 479.532 6.213 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)C4CCCCC4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009423742 523305939 /nfs/dbraw/zinc/30/59/39/523305939.db2.gz GJMKQJZNNDWZNS-AFUMVMLFSA-N 0 0 459.542 6.080 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(F)cc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009423897 523305963 /nfs/dbraw/zinc/30/59/63/523305963.db2.gz GFDSAPPSISSGGN-DHRITJCHSA-N 0 0 471.484 5.953 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000009421948 523306002 /nfs/dbraw/zinc/30/60/02/523306002.db2.gz GARVTYKIAAVWLM-BRJLIKDPSA-N 0 0 473.912 6.159 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4cccc(OC)c4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009421943 523306215 /nfs/dbraw/zinc/30/62/15/523306215.db2.gz FRNNNASSSUUWMG-VULFUBBASA-N 0 0 483.520 5.822 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4OC)c3C)C2=O)c2cc(OC)ccc21 ZINC000009422944 523306228 /nfs/dbraw/zinc/30/62/28/523306228.db2.gz JMTUMXZYNCBOKD-VULFUBBASA-N 0 0 483.520 5.822 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2ccccc21 ZINC000009422851 523306845 /nfs/dbraw/zinc/30/68/45/523306845.db2.gz DSZQKUWPPDTWGP-BRJLIKDPSA-N 0 0 464.348 7.163 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000009423557 523307451 /nfs/dbraw/zinc/30/74/51/523307451.db2.gz KUWIVOGDJISNHM-LGJNPRDNSA-N 0 0 469.493 5.514 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccccc4OC)ccc3C2=O)c2cc(OC)ccc21 ZINC000009420934 523307693 /nfs/dbraw/zinc/30/76/93/523307693.db2.gz IEUKXYBCSJTBMZ-UVHMKAGCSA-N 0 0 455.510 5.874 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008993659 523308016 /nfs/dbraw/zinc/30/80/16/523308016.db2.gz DBZJJFWBWDUYIR-DHRITJCHSA-N 0 0 475.522 5.054 50 30 JKEARN COc1ccc(-n2c(C)c(/C(C)=N\OCc3ccc(C)cc3)cc2-c2cccc(OC)c2)cc1 ZINC000035843407 523312099 /nfs/dbraw/zinc/31/20/99/523312099.db2.gz RGRZBGDNPMXFIG-OFWBYEQRSA-N 0 0 454.570 6.719 50 30 JKEARN COc1ccc(-n2c3ccccc3nc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000012311398 523323802 /nfs/dbraw/zinc/32/38/02/523323802.db2.gz JKVARYFJQWNPRL-ONUIUJJFSA-N 0 0 469.610 6.007 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012951670 523357361 /nfs/dbraw/zinc/35/73/61/523357361.db2.gz CEHTXRPGMGOWEF-ZGMCHLIBSA-N 0 0 474.771 7.020 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccccc2F)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000009034001 523359285 /nfs/dbraw/zinc/35/92/85/523359285.db2.gz XDLWKUXQNOBUEP-QCWLDUFUSA-N 0 0 490.487 5.018 50 30 biogenic JKEARN COc1ccc(/C(C)=N\OCc2cccc(C(=O)Oc3ccc(C(F)(F)F)cc3)c2)cc1OC ZINC000012367258 523363306 /nfs/dbraw/zinc/36/33/06/523363306.db2.gz RUYVBBUFAPIBGH-MWLSYYOVSA-N 0 0 473.447 5.883 50 30 JKEARN CC[C@@H]1CCc2c(sc(/N=C/c3cc(Br)ccc3OC)c2C(=O)NC2CC2)C1 ZINC000020562845 523371220 /nfs/dbraw/zinc/37/12/20/523371220.db2.gz YDGZENGENGFKPJ-LFWZTCNZSA-N 0 0 461.425 5.677 50 30 JKEARN COc1ccc(/C=C/C(=O)c2cc(C)ccc2OC(=O)c2ccccc2Br)cc1OC ZINC000009019217 523398476 /nfs/dbraw/zinc/39/84/76/523398476.db2.gz IFCKSQVNUJLPAE-PKNBQFBNSA-N 0 0 481.342 5.890 50 30 JKEARN CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000009019625 523421162 /nfs/dbraw/zinc/42/11/62/523421162.db2.gz MKAPURLHYYUIIC-GMUAUGGOSA-N 0 0 496.430 5.855 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccccc4Cl)ccc3C2=O)c(OC)c1OC ZINC000009209571 523425212 /nfs/dbraw/zinc/42/52/12/523425212.db2.gz VSEDPDFSLPIVKX-UUYOSTAYSA-N 0 0 452.890 5.561 50 30 JKEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CSc1nc(C)cc(C(F)F)n1 ZINC000020353476 523443746 /nfs/dbraw/zinc/44/37/46/523443746.db2.gz DAYKDMXPLCXGGI-BRJLIKDPSA-N 0 0 473.574 5.344 50 30 JKEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1c(Cl)cccc1Cl ZINC000002077324 523444803 /nfs/dbraw/zinc/44/48/03/523444803.db2.gz GFUHKLYGUQXLMU-DHRITJCHSA-N 0 0 479.385 5.202 50 30 JKEARN COc1ccc(/C=N/n2c(N(C(C)=O)C(C)=O)nc(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000000711910 523456432 /nfs/dbraw/zinc/45/64/32/523456432.db2.gz OTKFNQFMVSTSLL-MTDXEUNCSA-N 0 0 452.514 5.007 50 30 JKEARN COc1ccc(/C=N\N(C)c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)cc1 ZINC000032496230 523457795 /nfs/dbraw/zinc/45/77/95/523457795.db2.gz CQBNKWPDOZSLIX-PKAZHMFMSA-N 0 0 473.374 6.052 50 30 JKEARN COc1ccc(/C=N\OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC ZINC000013633736 523460346 /nfs/dbraw/zinc/46/03/46/523460346.db2.gz OPJXCYCVWRRFDQ-LQNQUEJISA-N 0 0 481.508 5.492 50 30 JKEARN COc1ccc(/C=N\c2ccccc2-c2ccccc2/N=C\c2ccc(OC)c(OC)c2)cc1OC ZINC000012371178 523461422 /nfs/dbraw/zinc/46/14/22/523461422.db2.gz LBJZBNISWVGOFG-CDSIFPFTSA-N 0 0 480.564 6.889 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2ccc(F)cc2)cc1 ZINC000004106216 523468640 /nfs/dbraw/zinc/46/86/40/523468640.db2.gz NAHLYQSBTHSZDS-RMEKRLHFSA-N 0 0 498.004 6.666 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccc(F)cc2)cc1 ZINC000004106361 523470683 /nfs/dbraw/zinc/47/06/83/523470683.db2.gz QOMXSBFTONSCIL-SMTACHQSSA-N 0 0 493.585 6.022 50 30 JKEARN COc1ccc(/N=C2\S/C(=C/c3ccc4c(c3)OCO4)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000009311590 523470873 /nfs/dbraw/zinc/47/08/73/523470873.db2.gz KWRJRFRSRBTEQG-MZSOZYSHSA-N 0 0 497.576 5.752 50 30 JKEARN COc1ccc(N=NC(N=Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c2ccccc2)cc1 ZINC000003956877 523472125 /nfs/dbraw/zinc/47/21/25/523472125.db2.gz NWLUNGAJUWKHJU-XYZGSBOKSA-N 0 0 484.563 7.377 50 30 JKEARN CC[C@@H]1CN=C(Nc2ccc(C(=O)C=Cc3cn(-c4ccccc4)nc3-c3cccs3)cc2)S1 ZINC000009768071 523487302 /nfs/dbraw/zinc/48/73/02/523487302.db2.gz BQYODPVXCXBYHV-MEWQITQSSA-N 0 0 484.650 6.790 50 30 JKEARN COc1ccc(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000004118246 523489104 /nfs/dbraw/zinc/48/91/04/523489104.db2.gz PVRHYPCKQGJJBT-OQLLNIDSSA-N 0 0 493.397 6.871 50 30 JKEARN COc1ccc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000003044838 523489147 /nfs/dbraw/zinc/48/91/47/523489147.db2.gz LHAFJPYJKZCATN-DBSKITMISA-N 0 0 465.372 6.266 50 30 JKEARN COc1ccc(Br)cc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1cccc2ccccc21 ZINC000033600163 523491674 /nfs/dbraw/zinc/49/16/74/523491674.db2.gz GDFOLGCBAKLQLZ-NDUVDLCRSA-N 0 0 482.403 5.465 50 30 JKEARN COc1ccc(Br)cc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000019774890 523508274 /nfs/dbraw/zinc/50/82/74/523508274.db2.gz ZINKTPLZHCGHAU-XMMPIXPASA-N 0 0 496.401 5.212 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(OC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000009360681 523541488 /nfs/dbraw/zinc/54/14/88/523541488.db2.gz FRSAAWNFJXKRBZ-XYOKQWHBSA-N 0 0 452.890 5.481 50 30 JKEARN COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1Br ZINC000009330665 523541567 /nfs/dbraw/zinc/54/15/67/523541567.db2.gz BWWGFJUMLMLWTK-WYMLVPIESA-N 0 0 459.343 6.207 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009861066 523562150 /nfs/dbraw/zinc/56/21/50/523562150.db2.gz CDPOELJQZNEAHT-HSZRJFAPSA-N 0 0 492.369 5.279 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1F ZINC000016731216 523562505 /nfs/dbraw/zinc/56/25/05/523562505.db2.gz HMXLWHSAOLJGBD-DEOSSOPVSA-N 0 0 460.505 5.131 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000016247211 523563361 /nfs/dbraw/zinc/56/33/61/523563361.db2.gz VFCJQLGBMXXXKI-AHKZPQOWSA-N 0 0 499.563 5.032 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000009085963 523563521 /nfs/dbraw/zinc/56/35/21/523563521.db2.gz FPFRYLGGRMARGV-RUZDIDTESA-N 0 0 450.494 5.022 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000009312745 523564233 /nfs/dbraw/zinc/56/42/33/523564233.db2.gz SZIIIBYQHFFDFP-RUZDIDTESA-N 0 0 482.492 5.567 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)C)cc2)cc1F ZINC000016731158 523564744 /nfs/dbraw/zinc/56/47/44/523564744.db2.gz OUNGJPRFYGQRGP-XMMPIXPASA-N 0 0 460.505 5.131 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009085991 523564844 /nfs/dbraw/zinc/56/48/44/523564844.db2.gz BKONXUNWTSKLOX-QFIPXVFZSA-N 0 0 494.341 5.249 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000009186462 523567963 /nfs/dbraw/zinc/56/79/63/523567963.db2.gz ADWSCRBXTZYUJF-JOCHJYFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)o2)cc1C ZINC000009461311 523569024 /nfs/dbraw/zinc/56/90/24/523569024.db2.gz ZLTMIJHUQOCGIR-JOCHJYFZSA-N 0 0 474.538 5.606 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009234211 523569227 /nfs/dbraw/zinc/56/92/27/523569227.db2.gz CJUVQONQFHGSOS-LJQANCHMSA-N 0 0 454.935 5.205 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(F)c2)cc1 ZINC000009065098 523570364 /nfs/dbraw/zinc/57/03/64/523570364.db2.gz IVROCOBORYQCSU-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)cc1 ZINC000009177645 523570498 /nfs/dbraw/zinc/57/04/98/523570498.db2.gz XXGUIKXUOGBSBB-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009008711 523572240 /nfs/dbraw/zinc/57/22/40/523572240.db2.gz UXZLKTHCUDCEAH-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[C@@H](C(C)(C)C)CC3)cc1 ZINC000008425873 523588977 /nfs/dbraw/zinc/58/89/77/523588977.db2.gz ULYSMTOKUQVJHC-SFHVURJKSA-N 0 0 476.667 6.816 50 30 JKEARN CC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000009019786 523606385 /nfs/dbraw/zinc/60/63/85/523606385.db2.gz UTPGHJHEAGQVEP-NNLCKWJRSA-N 0 0 466.404 5.846 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032973201 523635616 /nfs/dbraw/zinc/63/56/16/523635616.db2.gz YRGZZNRHAUBIEO-UHFFFAOYSA-N 0 0 488.419 5.276 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(OC)c2OC)Nc2ccc(C(C)C)cc2)c1C ZINC000032973285 523635643 /nfs/dbraw/zinc/63/56/43/523635643.db2.gz OYCQDZQIQREKAY-UHFFFAOYSA-N 0 0 491.636 5.101 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cc(C)ccc2C)c1C ZINC000032973230 523635718 /nfs/dbraw/zinc/63/57/18/523635718.db2.gz 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CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(C(C)C)cc2)c1C ZINC000032971587 523638782 /nfs/dbraw/zinc/63/87/82/523638782.db2.gz PUHFMTQAWBJFIS-UHFFFAOYSA-N 0 0 460.626 5.107 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(F)(F)F)cc2)Nc2cccc(C)c2)c1C ZINC000032971669 523640857 /nfs/dbraw/zinc/64/08/57/523640857.db2.gz QAIQEHJRJAJRAZ-UHFFFAOYSA-N 0 0 457.500 5.245 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)c(OC)c1 ZINC000012285195 523664852 /nfs/dbraw/zinc/66/48/52/523664852.db2.gz BNPLJGBQUAPUSS-WEMJSJANSA-N 0 0 498.579 5.505 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Oc2ccccc2)c1 ZINC000012320252 523665375 /nfs/dbraw/zinc/66/53/75/523665375.db2.gz PITWDGFWPAQRPW-LAMXGVLKSA-N 0 0 489.568 5.044 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1c(C)nn(-c2ccccc2)c1Cl ZINC000008846721 523669572 /nfs/dbraw/zinc/66/95/72/523669572.db2.gz MIOHDORLIAOWSR-IJIZOXLDSA-N 0 0 476.964 5.065 50 30 JKEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)cc1 ZINC000021356142 523678222 /nfs/dbraw/zinc/67/82/22/523678222.db2.gz AXMFJKPAAJHRPZ-RUZDIDTESA-N 0 0 458.583 6.214 50 30 JKEARN CN1C(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000009846371 523726467 /nfs/dbraw/zinc/72/64/67/523726467.db2.gz XABJFHYPAIZFLF-PUBOWXGGSA-N 0 0 476.307 5.602 50 30 JKEARN CN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCc3ccc(F)cc3)c2)C2=C1CC(C)(C)CC2=O ZINC000016577889 523738868 /nfs/dbraw/zinc/73/88/68/523738868.db2.gz ZRTKWQSWWYQDMO-UHFFFAOYSA-N 0 0 487.615 6.720 50 30 JKEARN CN1C2=C(C(=O)CC(C)(C)C2)C(c2cc([N+](=O)[O-])c(Cl)cc2Cl)C2=C1CC(C)(C)CC2=O ZINC000003042836 523739511 /nfs/dbraw/zinc/73/95/11/523739511.db2.gz PHCCPGKPHSGDRZ-UHFFFAOYSA-N 0 0 477.388 6.217 50 30 JKEARN CN(/N=C/c1ccc(Br)cc1)c1nc(-c2ccc(Sc3ccccc3)cc2)cs1 ZINC000009057574 523768998 /nfs/dbraw/zinc/76/89/98/523768998.db2.gz FZCCFFJPEOGTAP-MFKUBSTISA-N 0 0 480.456 7.194 50 30 JKEARN CN(/N=C/c1ccc(Br)cc1)c1nc(-c2ccc(Oc3ccccc3)cc2)cs1 ZINC000009310988 523769194 /nfs/dbraw/zinc/76/91/94/523769194.db2.gz ZHLRHNVITLUXRC-MFKUBSTISA-N 0 0 464.388 6.835 50 30 JKEARN CN(/N=C/c1c(F)c(F)c(F)c(F)c1F)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000016310135 523769996 /nfs/dbraw/zinc/76/99/96/523769996.db2.gz NSNYPOSUDDWNIB-VVEOGCPPSA-N 0 0 454.402 5.976 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Br)cc2)C3=O)cc1OC ZINC000011869656 523774037 /nfs/dbraw/zinc/77/40/37/523774037.db2.gz OHQWYSGIMAFKLP-JJFYIABZSA-N 0 0 481.298 5.302 50 30 JKEARN COc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1 ZINC000019798289 523774784 /nfs/dbraw/zinc/77/47/84/523774784.db2.gz ISZCDMOJYBIGBG-BDYUSTAISA-N 0 0 477.516 5.321 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Br)cc2)C3=O)cc1 ZINC000011869586 523774910 /nfs/dbraw/zinc/77/49/10/523774910.db2.gz PTIZWJWPKAGDQG-MTJSOVHGSA-N 0 0 451.272 5.293 50 30 JKEARN CCc1cc(C)cc(OCCOc2ccc(Cl)cc2/C=N/NC(=S)NCc2ccccc2)c1 ZINC000009554040 523786137 /nfs/dbraw/zinc/78/61/37/523786137.db2.gz NSLUYUMEVGLDOJ-RDRPBHBLSA-N 0 0 482.049 5.667 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009272036 523791100 /nfs/dbraw/zinc/79/11/00/523791100.db2.gz HAOCXVLGPMOIOB-HSZRJFAPSA-N 0 0 463.917 5.357 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009273007 523792537 /nfs/dbraw/zinc/79/25/37/523792537.db2.gz WBXGIUVXBQTXKO-QFIPXVFZSA-N 0 0 492.399 5.561 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(C)cc1 ZINC000009380551 523794677 /nfs/dbraw/zinc/79/46/77/523794677.db2.gz WKCLITCREKKWIY-AREMUKBSSA-N 0 0 471.553 5.107 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009506912 523794884 /nfs/dbraw/zinc/79/48/84/523794884.db2.gz CHKOLRWKFHWOJI-VWLOTQADSA-N 0 0 491.971 5.452 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000009461036 523795201 /nfs/dbraw/zinc/79/52/01/523795201.db2.gz ADQWXBYILRCYFF-MUUNZHRXSA-N 0 0 499.607 5.922 50 30 JKEARN CCc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009597298 523858549 /nfs/dbraw/zinc/85/85/49/523858549.db2.gz JRRRMVQRAPIOMJ-NRFANRHFSA-N 0 0 476.418 6.602 50 30 JKEARN CC[C@H](C)Cc1c(C)sc2[nH]c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc(=O)c12 ZINC000016091142 523906110 /nfs/dbraw/zinc/90/61/10/523906110.db2.gz XNMORFCMWUVDIG-AWEZNQCLSA-N 0 0 472.611 5.060 50 30 JKEARN COc1ccc(CC(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C[C@H]2CCCO2)cc1 ZINC000008916055 523907864 /nfs/dbraw/zinc/90/78/64/523907864.db2.gz XCWIRCYGAKKZAU-AREMUKBSSA-N 0 0 491.591 6.063 50 30 JKEARN CCc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)NC2=O)cc1 ZINC000011690586 523951301 /nfs/dbraw/zinc/95/13/01/523951301.db2.gz IIIKDZDCBPDQEO-ISAGNRBTSA-N 0 0 473.598 5.001 50 30 JKEARN CCc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 ZINC000021722052 523972725 /nfs/dbraw/zinc/97/27/25/523972725.db2.gz 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/nfs/dbraw/zinc/00/71/37/524007137.db2.gz DJLBAKDCUUWTDK-NNCILOIOSA-N 0 0 480.004 6.052 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 ZINC000033930685 524007310 /nfs/dbraw/zinc/00/73/10/524007310.db2.gz WNWYRMLAWOBHBG-PGXOYOEPSA-N 0 0 493.575 5.546 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@@]54C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000008762129 524008047 /nfs/dbraw/zinc/00/80/47/524008047.db2.gz GSIDIGLXCWJQPN-KFJMLRFKSA-N 0 0 480.689 6.629 50 30 biogenic JKEARN CCc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 ZINC000021722858 524013278 /nfs/dbraw/zinc/01/32/78/524013278.db2.gz IWRCJVCFTXMAST-VWLOTQADSA-N 0 0 464.612 5.680 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009763284 524019261 /nfs/dbraw/zinc/01/92/61/524019261.db2.gz WCISSJOZUKSJDH-YRUIYKTESA-N 0 0 497.979 5.648 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(OC)cc2)cc1 ZINC000009763437 524019723 /nfs/dbraw/zinc/01/97/23/524019723.db2.gz ZQSHHPFARZRPOR-PNJMJVHGSA-N 0 0 493.560 5.003 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009851086 524020362 /nfs/dbraw/zinc/02/03/62/524020362.db2.gz NECBYIYHYIVJLZ-YRUIYKTESA-N 0 0 481.524 5.134 50 30 JKEARN COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009850458 524020487 /nfs/dbraw/zinc/02/04/87/524020487.db2.gz MSFALGPYRRMBRU-PNJMJVHGSA-N 0 0 493.560 5.003 50 30 JKEARN CO[C@](F)(C(=O)Oc1cc(Oc2cc(C(F)(F)F)ccc2Cl)ccc1[N+](=O)[O-])C(F)(F)F ZINC000003616916 524028356 /nfs/dbraw/zinc/02/83/56/524028356.db2.gz HILVYSGUJGTKOF-OAHLLOKOSA-N 0 0 491.699 5.839 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2ccc(F)cc2)N(C2CCCCC2)C1=O ZINC000004108286 524031947 /nfs/dbraw/zinc/03/19/47/524031947.db2.gz ULQZFACPMBSSSW-KZKDCJJISA-N 0 0 474.026 6.786 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\Cc2ccccc2)N(CCc2ccccc2)C1=O ZINC000004089419 524032173 /nfs/dbraw/zinc/03/21/73/524032173.db2.gz QNRZVUGOLUANDK-CNPBBGJZSA-N 0 0 492.069 6.425 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000027547592 524033517 /nfs/dbraw/zinc/03/35/17/524033517.db2.gz XYDJRYUTBMUODY-XMMPIXPASA-N 0 0 482.546 6.511 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000016730338 524033806 /nfs/dbraw/zinc/03/38/06/524033806.db2.gz MKOFKARXCVHOTG-HXUWFJFHSA-N 0 0 494.544 5.031 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000009462512 524033872 /nfs/dbraw/zinc/03/38/72/524033872.db2.gz MSVRLRJBEACVHP-HHHXNRCGSA-N 0 0 485.580 5.361 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009358875 524033877 /nfs/dbraw/zinc/03/38/77/524033877.db2.gz YQPZTSFHTWOWBN-HHHXNRCGSA-N 0 0 484.596 5.766 50 30 JKEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 ZINC000003247819 524035082 /nfs/dbraw/zinc/03/50/82/524035082.db2.gz DZQPZLHHZCGFRT-LFVJCYFKSA-N 0 0 470.598 5.559 50 30 JKEARN CCc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000016807400 524041360 /nfs/dbraw/zinc/04/13/60/524041360.db2.gz IEWALKCQPREZKF-QHCPKHFHSA-N 0 0 485.653 6.134 50 30 JKEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1 ZINC000009483333 524051270 /nfs/dbraw/zinc/05/12/70/524051270.db2.gz WRDRWIGWSHSIMM-MUUNZHRXSA-N 0 0 485.584 5.221 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013697 524051775 /nfs/dbraw/zinc/05/17/75/524051775.db2.gz LGKVQCRWNYCUOJ-IADCTJSHSA-N 0 0 480.583 6.388 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009282474 524052679 /nfs/dbraw/zinc/05/26/79/524052679.db2.gz ZSIXOBZLAREQTG-VWLOTQADSA-N 0 0 456.542 5.210 50 30 JKEARN CCc1cccc(C)c1NC(=S)N/N=C1/c2ccccc2N(Cc2ccc(Cl)cc2)C1=O ZINC000003041297 524066335 /nfs/dbraw/zinc/06/63/35/524066335.db2.gz USUNTFYWWOGZJB-NFFVHWSESA-N 0 0 463.006 5.448 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(N(C)C)cc2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943082 524071149 /nfs/dbraw/zinc/07/11/49/524071149.db2.gz HGERHYZALYBUCN-UHFFFAOYSA-N 0 0 453.590 5.237 50 30 JKEARN Cc1ccc2occ([C@@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)C[C@@H](c3ccco3)C4)c(=O)c2c1 ZINC000016294158 524099520 /nfs/dbraw/zinc/09/95/20/524099520.db2.gz PXNKFBJRHXCRJP-XRHLQHRESA-N 0 0 499.563 5.542 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@H](c2cccc([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850420 524107555 /nfs/dbraw/zinc/10/75/55/524107555.db2.gz QSGWHSHFXVIRLK-HSZRJFAPSA-N 0 0 489.601 5.754 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(F)cc4)C3)[C@@H]2c2ccncc2)cc1 ZINC000020375248 524109501 /nfs/dbraw/zinc/10/95/01/524109501.db2.gz MVDBHVWUORGHKF-RBISFHTESA-N 0 0 498.554 5.334 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000027547217 524109454 /nfs/dbraw/zinc/10/94/54/524109454.db2.gz NETSHIJARFEVOU-LYZGTLIUSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(C)cc4)C3)[C@@H]2c2cccs2)cc1 ZINC000016426330 524109888 /nfs/dbraw/zinc/10/98/88/524109888.db2.gz HLLCHJSCALCDHH-PZGXJGMVSA-N 0 0 499.632 6.170 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccc(C)o2)cc1 ZINC000016293837 524109969 /nfs/dbraw/zinc/10/99/69/524109969.db2.gz RHOBQGXVXBOWDX-XHCCPWGMSA-N 0 0 473.525 5.295 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccc(C)o2)cc1 ZINC000016293833 524110205 /nfs/dbraw/zinc/11/02/05/524110205.db2.gz RHOBQGXVXBOWDX-UZTOHYMASA-N 0 0 473.525 5.295 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(F)cc4)C3)[C@@H]2c2ccncc2)cc1 ZINC000020375258 524110303 /nfs/dbraw/zinc/11/03/03/524110303.db2.gz MVDBHVWUORGHKF-SKCUWOTOSA-N 0 0 498.554 5.334 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000009008432 524111703 /nfs/dbraw/zinc/11/17/03/524111703.db2.gz UZLWULDQUMQALC-JOCHJYFZSA-N 0 0 486.549 5.405 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(F)c4)nn32)c1OC ZINC000020850547 524112026 /nfs/dbraw/zinc/11/20/26/524112026.db2.gz JKBNGEATFPAEHU-JOCHJYFZSA-N 0 0 494.592 5.385 50 30 JKEARN COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000001429658 524113938 /nfs/dbraw/zinc/11/39/38/524113938.db2.gz MOZFGNQKOJRDBF-IBGZPJMESA-N 0 0 460.599 5.671 50 30 JKEARN COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c1OC ZINC000001430883 524115074 /nfs/dbraw/zinc/11/50/74/524115074.db2.gz ZFQCMRRZRMNYHC-KRWDZBQOSA-N 0 0 462.571 5.043 50 30 JKEARN Cc1ccc(C)c(NC(=NC(=O)c2ccccc2Br)NCCc2c[nH]c3ccccc23)c1 ZINC000032943328 524117298 /nfs/dbraw/zinc/11/72/98/524117298.db2.gz LINWFMMNAFSIFB-UHFFFAOYSA-N 0 0 489.417 5.988 50 30 JKEARN Cc1ccc(C)c(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1 ZINC000020558969 524119077 /nfs/dbraw/zinc/11/90/77/524119077.db2.gz WHOBWMLMNQODCM-OEAKJJBVSA-N 0 0 452.963 5.443 50 30 JKEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1OC ZINC000001168454 524130485 /nfs/dbraw/zinc/13/04/85/524130485.db2.gz WGHVQTBSOJWSKZ-QMTYFTJSSA-N 0 0 460.961 6.337 50 30 JKEARN COc1cccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000008427350 524134689 /nfs/dbraw/zinc/13/46/89/524134689.db2.gz IXRGUVZGMXKROK-OCBJUFRSSA-N 0 0 481.555 6.133 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C3/c4ccccc4N(C)C3=O)C(=O)N2c2cccc(C)c2C)c1C ZINC000015016809 524155185 /nfs/dbraw/zinc/15/51/85/524155185.db2.gz VDZMVUHFRRWXNU-OUUGDYHGSA-N 0 0 467.594 6.075 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2ccc(F)cc2)c1 ZINC000004106182 524156455 /nfs/dbraw/zinc/15/64/55/524156455.db2.gz HAJZVXMHYWZRNN-RMEKRLHFSA-N 0 0 482.005 6.966 50 30 JKEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)c1 ZINC000011691975 524156439 /nfs/dbraw/zinc/15/64/39/524156439.db2.gz RATDJRVKGYSLSV-WCMJOSRZSA-N 0 0 476.584 6.041 50 30 JKEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc32)c1 ZINC000009459495 524157013 /nfs/dbraw/zinc/15/70/13/524157013.db2.gz HRASUYPERAANDD-VTNSRFBWSA-N 0 0 490.611 6.216 50 30 JKEARN Cc1ccc(C)c(NC(=S)N/N=C2/c3cc(Br)ccc3N(Cc3ccccc3)C2=O)c1 ZINC000003044164 524159462 /nfs/dbraw/zinc/15/94/62/524159462.db2.gz IQNDHVWETRAKJB-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000010013587 524168496 /nfs/dbraw/zinc/16/84/96/524168496.db2.gz NETSHIJARFEVOU-PIKZIKFNSA-N 0 0 482.555 5.835 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000015836220 524169187 /nfs/dbraw/zinc/16/91/87/524169187.db2.gz CBRUDSWQAKYXQI-QFIPXVFZSA-N 0 0 456.464 5.321 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000012416346 524169493 /nfs/dbraw/zinc/16/94/93/524169493.db2.gz KCWKOCBFUFAVRI-DWXRJYCRSA-N 0 0 488.584 5.896 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000010013589 524169564 /nfs/dbraw/zinc/16/95/64/524169564.db2.gz JAXANOILHBUPHT-KMRXNPHXSA-N 0 0 482.555 5.835 50 30 JKEARN COc1cccc([C@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 ZINC000009019040 524172952 /nfs/dbraw/zinc/17/29/52/524172952.db2.gz GJZPHOVOTOVOIR-DJUQAAIZSA-N 0 0 478.592 6.314 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009122081 524173500 /nfs/dbraw/zinc/17/35/00/524173500.db2.gz DQVZZZJCEOCIGL-NRFANRHFSA-N 0 0 460.511 5.298 50 30 JKEARN COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000001429657 524173860 /nfs/dbraw/zinc/17/38/60/524173860.db2.gz MOZFGNQKOJRDBF-LJQANCHMSA-N 0 0 460.599 5.671 50 30 JKEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(Cc5ccccc5)CC4)o3)o2)c1 ZINC000033027182 524183175 /nfs/dbraw/zinc/18/31/75/524183175.db2.gz HBKFEPPSOWLVQH-UHFFFAOYSA-N 0 0 468.557 5.324 50 30 JKEARN Cc1cc(C(C)(C)C)ccc1[C@@H]1c2c([nH]n(-c3ccccc3)c2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000009971075 524200781 /nfs/dbraw/zinc/20/07/81/524200781.db2.gz BEXQWAPFWXUVHP-QHCPKHFHSA-N 0 0 455.602 6.384 50 30 JKEARN Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(Cn5nc(C(F)F)cc5C(F)F)nc34)c21 ZINC000022747302 524207955 /nfs/dbraw/zinc/20/79/55/524207955.db2.gz GSGFIUWTNCVLFL-UHFFFAOYSA-N 0 0 489.380 5.334 50 30 JKEARN Cc1cc(C)c(/N=C2\[C@@H](N3CCOCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000033435850 524212792 /nfs/dbraw/zinc/21/27/92/524212792.db2.gz CYXMZFOIIRAECJ-PLBDZPIRSA-N 0 0 480.052 5.993 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000021046604 524226519 /nfs/dbraw/zinc/22/65/19/524226519.db2.gz HHZWRVPSRLORJF-UHFFFAOYSA-N 0 0 496.533 5.502 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3ccccc3Cl)CC2)cc1 ZINC000021046632 524226564 /nfs/dbraw/zinc/22/65/64/524226564.db2.gz YGSOKOILOYQOMH-UHFFFAOYSA-N 0 0 462.981 5.137 50 30 JKEARN COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(S[C@H](C)C(=O)Nc2ccc(C)cc2)c1C#N ZINC000006246213 524266411 /nfs/dbraw/zinc/26/64/11/524266411.db2.gz RHCJJZFBIUMEBH-OAQYLSRUSA-N 0 0 493.632 7.032 50 30 JKEARN COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(S[C@H](C)C(=O)Nc2ccccc2C)c1C#N ZINC000006246252 524266527 /nfs/dbraw/zinc/26/65/27/524266527.db2.gz AQSOFUOBJSKJPE-OAQYLSRUSA-N 0 0 493.632 7.032 50 30 JKEARN Cc1cccc(C)c1OCC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000010109765 524308138 /nfs/dbraw/zinc/30/81/38/524308138.db2.gz CXMRMRPANBOVOE-OVCLIPMQSA-N 0 0 464.359 5.980 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000009233496 524314632 /nfs/dbraw/zinc/31/46/32/524314632.db2.gz ADYYUOJMLLDJHJ-PKNBQFBNSA-N 0 0 482.286 5.481 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2C1=O ZINC000009158084 524317885 /nfs/dbraw/zinc/31/78/85/524317885.db2.gz SXXAAQFLLKUVEU-VDZUBFLMSA-N 0 0 474.381 6.142 50 30 JKEARN COc1ccccc1C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cc(F)cc(F)c1 ZINC000022710394 524345435 /nfs/dbraw/zinc/34/54/35/524345435.db2.gz ZSVFEPGIFHWGSH-OQRWROFFSA-N 0 0 474.507 6.040 50 30 JKEARN COc1ccccc1C(=O)O/N=C/c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1 ZINC000003127563 524360105 /nfs/dbraw/zinc/36/01/05/524360105.db2.gz WZKRMAWYPLNZJE-KKMKTNMSSA-N 0 0 466.868 6.105 50 30 JKEARN COc1ccc(NC(=NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)c(OC)c1 ZINC000018085803 524376946 /nfs/dbraw/zinc/37/69/46/524376946.db2.gz VVSOQKOHTCASCG-UHFFFAOYSA-N 0 0 489.363 5.530 50 30 aggregator JKEARN COc1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943399 524377430 /nfs/dbraw/zinc/37/74/30/524377430.db2.gz JXABCUXZGMTRBY-UHFFFAOYSA-N 0 0 481.383 5.924 50 30 JKEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009086312 524385072 /nfs/dbraw/zinc/38/50/72/524385072.db2.gz DLCPVUZKFDNGNY-NRESZANFSA-N 0 0 490.353 5.640 50 30 JKEARN COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=Nc4ccc(C)cc4)c4ccccc4C3c3ccccc32)cc1 ZINC000012447519 524397203 /nfs/dbraw/zinc/39/72/03/524397203.db2.gz VGBMPRHWWXXRDV-TWJQNCOXSA-N 0 0 498.582 5.957 50 30 JKEARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=Nc4ccccc4C)c4ccccc4C3c3ccccc32)cc1 ZINC000012463024 524397517 /nfs/dbraw/zinc/39/75/17/524397517.db2.gz YWJVRXGSOSEGBL-DNHRUJLYSA-N 0 0 498.582 5.957 50 30 JKEARN COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3OC)C3=C2CC(C)(C)CC3=O)cc1 ZINC000001205414 524401197 /nfs/dbraw/zinc/40/11/97/524401197.db2.gz JQMTUFBVPVQBCP-UHFFFAOYSA-N 0 0 485.624 6.594 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c1 ZINC000003334174 524408624 /nfs/dbraw/zinc/40/86/24/524408624.db2.gz FKVQSPKFEMZHAU-UHFFFAOYSA-N 0 0 486.572 5.181 50 30 JKEARN Cc1cc(C)cc(NC=C2C(=O)c3sccc3N(Cc3cccc(Cl)c3)S2(=O)=O)c1 ZINC000020132673 524408758 /nfs/dbraw/zinc/40/87/58/524408758.db2.gz BPCJWQCOGGJFRS-NDENLUEZSA-N 0 0 458.992 5.505 50 30 JKEARN Cc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1 ZINC000021722192 524426559 /nfs/dbraw/zinc/42/65/59/524426559.db2.gz BKLIAKCYINTHFO-AREMUKBSSA-N 0 0 455.558 6.745 50 30 JKEARN Cc1ccc(CN2C(=O)/C(=N\NC(=S)Nc3ccc(C)cc3)c3cc(Br)ccc32)cc1 ZINC000003043983 524426931 /nfs/dbraw/zinc/42/69/31/524426931.db2.gz TWYOIHLIRJVSIC-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3nc(-c3ccco3)cc4C(F)(F)F)sc2C1 ZINC000002493556 524431584 /nfs/dbraw/zinc/43/15/84/524431584.db2.gz MOYQKDICGOWFNZ-NSHDSACASA-N 0 0 471.464 5.318 50 30 JKEARN C[C@H]1CCc2sc(N3C(=O)[C@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)c(C#N)c2C1 ZINC000018175507 524443896 /nfs/dbraw/zinc/44/38/96/524443896.db2.gz KASVCBMQFRDCIL-QXLJXCASSA-N 0 0 450.563 5.141 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccncc3)cc2)c1 ZINC000009487851 524447631 /nfs/dbraw/zinc/44/76/31/524447631.db2.gz NWNHIPWDONDSAA-HHHXNRCGSA-N 0 0 491.547 5.143 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)cc2)c1 ZINC000009435234 524447682 /nfs/dbraw/zinc/44/76/82/524447682.db2.gz NOKWFMNAJSWPBV-HHHXNRCGSA-N 0 0 495.531 5.651 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccco3)cc2)c1 ZINC000013552971 524448007 /nfs/dbraw/zinc/44/80/07/524448007.db2.gz JAWVUFSBWPGMDM-RUZDIDTESA-N 0 0 469.493 5.539 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccs3)cc2)c1 ZINC000009124357 524449018 /nfs/dbraw/zinc/44/90/18/524449018.db2.gz RDRYUAAUOUYZJN-AREMUKBSSA-N 0 0 496.588 5.809 50 30 JKEARN Cc1cccc(CSc2nc3n(n2)[C@@H](c2ccc(Cl)cc2Cl)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850364 524464647 /nfs/dbraw/zinc/46/46/47/524464647.db2.gz BLCGICCONVPONG-QFIPXVFZSA-N 0 0 499.467 6.844 50 30 JKEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3cccc(Cl)c3C)S2(=O)=O)cc1 ZINC000020575687 524485848 /nfs/dbraw/zinc/48/58/48/524485848.db2.gz ILFKPRQCBUXZGA-NDENLUEZSA-N 0 0 458.992 5.505 50 30 JKEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3cccc(Cl)c3C)S2(=O)=O)cc1 ZINC000020558804 524485997 /nfs/dbraw/zinc/48/59/97/524485997.db2.gz BTBACDGXIMYYIS-OEAKJJBVSA-N 0 0 452.963 5.443 50 30 JKEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3cccc(C(F)(F)F)c3)S2(=O)=O)cc1 ZINC000020558792 524486575 /nfs/dbraw/zinc/48/65/75/524486575.db2.gz XLPZUGPJENCVLM-HYARGMPZSA-N 0 0 472.488 5.500 50 30 JKEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccc(C)c(Cl)c3)S2(=O)=O)cc1 ZINC000020558802 524486733 /nfs/dbraw/zinc/48/67/33/524486733.db2.gz UHMJNTAIPHYVBA-OEAKJJBVSA-N 0 0 452.963 5.443 50 30 JKEARN COc1ccccc1COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000009420796 524494525 /nfs/dbraw/zinc/49/45/25/524494525.db2.gz JSRQFSGSBJBAQZ-RMORIDSASA-N 0 0 450.874 5.410 50 30 JKEARN COc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1 ZINC000021722073 524497503 /nfs/dbraw/zinc/49/75/03/524497503.db2.gz HLPQAKCNDRJPMR-AREMUKBSSA-N 0 0 459.571 5.376 50 30 JKEARN COc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1 ZINC000021722071 524498266 /nfs/dbraw/zinc/49/82/66/524498266.db2.gz HLPQAKCNDRJPMR-SANMLTNESA-N 0 0 459.571 5.376 50 30 JKEARN Cc1cccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1C ZINC000020575744 524529154 /nfs/dbraw/zinc/52/91/54/524529154.db2.gz ABAAVORVWMWFKL-NDENLUEZSA-N 0 0 458.992 5.505 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc(Cl)c2)c1 ZINC000013286052 524530869 /nfs/dbraw/zinc/53/08/69/524530869.db2.gz QHZCUTCBZWRGBJ-NPGCFZLRSA-N 0 0 464.015 6.827 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(F)cc2)c1 ZINC000013286126 524531758 /nfs/dbraw/zinc/53/17/58/524531758.db2.gz AJBCAWJAVXUIPI-RMEKRLHFSA-N 0 0 482.005 6.966 50 30 JKEARN C[C@@H](CCc1ccccc1)NC(=O)c1ccc(NN=C2C(=O)Nc3c2cc(Cl)cc3Cl)cc1 ZINC000023335943 524535493 /nfs/dbraw/zinc/53/54/93/524535493.db2.gz MXGLODNOZOFBOM-HNNXBMFYSA-N 0 0 481.383 5.513 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c(OC)c1 ZINC000021722299 524560382 /nfs/dbraw/zinc/56/03/82/524560382.db2.gz CGMRPMDXTSEQFJ-VWLOTQADSA-N 0 0 459.502 5.509 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccccc2OC)cc1 ZINC000009264198 524561553 /nfs/dbraw/zinc/56/15/53/524561553.db2.gz BMBMLXQCENXSPO-HHHXNRCGSA-N 0 0 469.541 5.916 50 30 JKEARN Cc1cc(C)nc(NC(=NC(=O)c2cc([N+](=O)[O-])ccc2Cl)Nc2ccc(F)c(Cl)c2)n1 ZINC000009424138 524577710 /nfs/dbraw/zinc/57/77/10/524577710.db2.gz XVYFUFAIYPYMCY-UHFFFAOYSA-N 0 0 477.283 5.168 50 30 JKEARN Cc1cc(C)nc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000014671544 524578053 /nfs/dbraw/zinc/57/80/53/524578053.db2.gz FWBRUCHAQKZMKN-UHFFFAOYSA-N 0 0 481.387 5.322 50 30 JKEARN Cc1cc(C)nc(NC(=NC(=S)Nc2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000014729897 524578237 /nfs/dbraw/zinc/57/82/37/524578237.db2.gz KHGPHNIRJLPNEQ-UHFFFAOYSA-N 0 0 478.025 5.225 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Oc3ccccc3)c2)n1 ZINC000027533065 524579696 /nfs/dbraw/zinc/57/96/96/524579696.db2.gz XPJMTIFUEVSCJO-NDEPHWFRSA-N 0 0 493.607 6.425 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Br)c2)n1 ZINC000004133483 524580381 /nfs/dbraw/zinc/58/03/81/524580381.db2.gz WZJNZTYDUDVWBF-JOCHJYFZSA-N 0 0 480.406 5.395 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2ccsc2)n1 ZINC000016399424 524582675 /nfs/dbraw/zinc/58/26/75/524582675.db2.gz YUKKGPMZXVCBGI-HXOBKFHXSA-N 0 0 461.612 5.513 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br ZINC000006015317 524585224 /nfs/dbraw/zinc/58/52/24/524585224.db2.gz YQXOYVWECIUQKK-QHCPKHFHSA-N 0 0 495.417 5.700 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br ZINC000006137225 524586977 /nfs/dbraw/zinc/58/69/77/524586977.db2.gz JUYWNGREHFBBJM-JOCHJYFZSA-N 0 0 467.363 5.064 50 30 JKEARN Cc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1C ZINC000021722626 524597125 /nfs/dbraw/zinc/59/71/25/524597125.db2.gz LVLKIOZXAUEHTR-NDEPHWFRSA-N 0 0 469.585 6.152 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 ZINC000009907628 524619933 /nfs/dbraw/zinc/61/99/33/524619933.db2.gz QCQYMQHQGDSTMN-PJLCQNFYSA-N 0 0 489.685 6.977 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2ccc(F)cc2)C[C@H](C(C)(C)C)CC3)cc1 ZINC000015946433 524622174 /nfs/dbraw/zinc/62/21/74/524622174.db2.gz YFPRXPUYHBNUGZ-IUUQDGFPSA-N 0 0 464.606 7.050 50 30 JKEARN COc1ccccc1NC(=O)c1c2c(sc1/N=C/c1cccs1)C[C@@H](C(C)(C)C)CC2 ZINC000009907642 524625130 /nfs/dbraw/zinc/62/51/30/524625130.db2.gz YSBCQXHRXMCASB-WBILBPDKSA-N 0 0 452.645 6.972 50 30 JKEARN Cc1ccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)cc1 ZINC000012466911 524627890 /nfs/dbraw/zinc/62/78/90/524627890.db2.gz HXIOTEHZQWSVKQ-UHFFFAOYSA-N 0 0 470.609 6.974 50 30 JKEARN COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1 ZINC000014738887 524628817 /nfs/dbraw/zinc/62/88/17/524628817.db2.gz MNSPSVAYNRLWDX-UHFFFAOYSA-N 0 0 477.520 5.504 50 30 JKEARN COc1ccc(NC(=O)c2ccc(N=NC3CCCCCCCCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000008721889 524635559 /nfs/dbraw/zinc/63/55/59/524635559.db2.gz WUHWWLMXWLTGFK-UHFFFAOYSA-N 0 0 466.582 6.928 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@@H](c2cccc([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=N3)c(C)c1 ZINC000020850665 524649998 /nfs/dbraw/zinc/64/99/98/524649998.db2.gz WUQFADCQHXKSDN-QHCPKHFHSA-N 0 0 489.601 5.754 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@H](c2cccc([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=N3)c(C)c1 ZINC000020850662 524650607 /nfs/dbraw/zinc/65/06/07/524650607.db2.gz WUQFADCQHXKSDN-HSZRJFAPSA-N 0 0 489.601 5.754 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1 ZINC000002531536 524664555 /nfs/dbraw/zinc/66/45/55/524664555.db2.gz GOUMAJFMANDBFI-AFUMVMLFSA-N 0 0 498.402 5.306 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)cc1 ZINC000002532187 524664765 /nfs/dbraw/zinc/66/47/65/524664765.db2.gz JLOJVFKDTSKPHW-AFUMVMLFSA-N 0 0 498.402 5.306 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)c1 ZINC000004231433 524666043 /nfs/dbraw/zinc/66/60/43/524666043.db2.gz KPCSSMPBGUUINZ-VULFUBBASA-N 0 0 480.014 6.403 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)c1 ZINC000004231432 524666130 /nfs/dbraw/zinc/66/61/30/524666130.db2.gz RZFGREPNCPCYOK-VULFUBBASA-N 0 0 480.014 6.403 50 30 JKEARN Cc1ccc(Cl)cc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021722668 524741603 /nfs/dbraw/zinc/74/16/03/524741603.db2.gz MHSYWEYUSMWHDZ-SANMLTNESA-N 0 0 461.949 5.860 50 30 JKEARN Cc1ccc(Cl)cc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000021722671 524742888 /nfs/dbraw/zinc/74/28/88/524742888.db2.gz MHSYWEYUSMWHDZ-AREMUKBSSA-N 0 0 461.949 5.860 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000010013510 524743656 /nfs/dbraw/zinc/74/36/56/524743656.db2.gz RQUMQERHUUCZOY-WTYVLRPYSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000025716498 524743725 /nfs/dbraw/zinc/74/37/25/524743725.db2.gz YTLMLEWYPAMDSY-WXTAPIANSA-N 0 0 470.594 5.757 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000012416381 524743899 /nfs/dbraw/zinc/74/38/99/524743899.db2.gz WFUQZMQFCWZETK-MRDQGFSESA-N 0 0 488.584 5.896 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000010013512 524744300 /nfs/dbraw/zinc/74/43/00/524744300.db2.gz RQUMQERHUUCZOY-PIIWDFAUSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000001426910 524744643 /nfs/dbraw/zinc/74/46/43/524744643.db2.gz ACONRQISCWNJEC-MRDQGFSESA-N 0 0 488.584 5.896 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000009234687 524746010 /nfs/dbraw/zinc/74/60/10/524746010.db2.gz NOBYASSBMLJLMF-OAQYLSRUSA-N 0 0 476.579 5.766 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)Nc1ccc(F)cc1 ZINC000021355840 524746120 /nfs/dbraw/zinc/74/61/20/524746120.db2.gz DUFREQUFUIORIR-HHHXNRCGSA-N 0 0 485.559 6.683 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3cccc(F)c3)nn21 ZINC000020850541 524747395 /nfs/dbraw/zinc/74/73/95/524747395.db2.gz SDHXMUWJOZMTDC-JOCHJYFZSA-N 0 0 464.566 5.376 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)NC1CCCC1 ZINC000021355852 524748151 /nfs/dbraw/zinc/74/81/51/524748151.db2.gz JCISWKRTGXYJNK-AREMUKBSSA-N 0 0 459.590 5.964 50 30 JKEARN COc1ccccc1[C@@H]1Nc2ccc(C(=O)c3ccccc3)cc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009861367 524762560 /nfs/dbraw/zinc/76/25/60/524762560.db2.gz OBXLIYHYKYTAOI-MHZLTWQESA-N 0 0 452.554 6.148 50 30 JKEARN COc1ccccc1[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)N2c3ccc(Cl)cc3C=C[C@@H]2C1(C#N)C#N ZINC000009761136 524763952 /nfs/dbraw/zinc/76/39/52/524763952.db2.gz DAVNPVCJKZASKF-PFBJBMPXSA-N 0 0 479.967 5.941 50 30 JKEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3ccc(F)cc3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000020134299 524765055 /nfs/dbraw/zinc/76/50/55/524765055.db2.gz ZKQIYWQZPHSSRM-NRFANRHFSA-N 0 0 491.588 5.411 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009861114 524802754 /nfs/dbraw/zinc/80/27/54/524802754.db2.gz MGTKAPCFGVJXJU-QFIPXVFZSA-N 0 0 496.405 5.095 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000022611934 524802785 /nfs/dbraw/zinc/80/27/85/524802785.db2.gz ILBFQLYDJKWIBY-PIKZIKFNSA-N 0 0 471.597 5.933 50 30 JKEARN COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1 ZINC000015945577 524803171 /nfs/dbraw/zinc/80/31/71/524803171.db2.gz FSFRNXDBSIVUKY-HRJIBFCWSA-N 0 0 476.642 6.919 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)NC1CCCC1 ZINC000021355846 524804573 /nfs/dbraw/zinc/80/45/73/524804573.db2.gz JCISWKRTGXYJNK-SANMLTNESA-N 0 0 459.590 5.964 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000009234690 524805213 /nfs/dbraw/zinc/80/52/13/524805213.db2.gz NOBYASSBMLJLMF-NRFANRHFSA-N 0 0 476.579 5.766 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 ZINC000000781625 524805315 /nfs/dbraw/zinc/80/53/15/524805315.db2.gz GWVNGQIBRMMOST-CJAUYULYSA-N 0 0 465.977 5.662 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccco1 ZINC000009483297 524805795 /nfs/dbraw/zinc/80/57/95/524805795.db2.gz YABNKMPBDWIXRS-NDEPHWFRSA-N 0 0 485.584 5.221 50 30 JKEARN Cc1ccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2cccc(C#N)c2)cc1 ZINC000067245050 524888270 /nfs/dbraw/zinc/88/82/70/524888270.db2.gz LWAGYSMLHOGTIC-UHFFFAOYSA-N 0 0 487.606 5.673 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)c1 ZINC000001009885 524891957 /nfs/dbraw/zinc/89/19/57/524891957.db2.gz FASGELQLOILIAG-SANMLTNESA-N 0 0 480.564 5.368 50 30 JKEARN COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1Br ZINC000000682680 524900325 /nfs/dbraw/zinc/90/03/25/524900325.db2.gz AHTIKTYAZWVOGR-JOCHJYFZSA-N 0 0 457.368 5.688 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)c1 ZINC000001009886 524911146 /nfs/dbraw/zinc/91/11/46/524911146.db2.gz FASGELQLOILIAG-AREMUKBSSA-N 0 0 480.564 5.368 50 30 JKEARN Cc1ccc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)c(C)c1 ZINC000032943124 524911390 /nfs/dbraw/zinc/91/13/90/524911390.db2.gz CADBFLMMPSMETJ-UHFFFAOYSA-N 0 0 489.417 5.988 50 30 JKEARN Cc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1C ZINC000020558965 524914581 /nfs/dbraw/zinc/91/45/81/524914581.db2.gz VDPJXDYMJDUBMB-OEAKJJBVSA-N 0 0 452.963 5.443 50 30 JKEARN Cc1ccc(N2C(=O)C3(CCCCC3)[C@H]([NH+]3CCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033435815 524917613 /nfs/dbraw/zinc/91/76/13/524917613.db2.gz NMXFNMZPKIWXQX-USETWSQJSA-N 0 0 459.678 6.124 50 30 JKEARN COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1 ZINC000000709550 524919210 /nfs/dbraw/zinc/91/92/10/524919210.db2.gz HHNXCEHQFRCPMZ-XGCWNURASA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000000709702 524919280 /nfs/dbraw/zinc/91/92/80/524919280.db2.gz OAFVNLBGYWRVRI-LDLUVENISA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1 ZINC000028052200 524921214 /nfs/dbraw/zinc/92/12/14/524921214.db2.gz DATKQVUDEHFTHV-WNSKOXEYSA-N 0 0 450.922 5.612 50 30 JKEARN Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)cc1C ZINC000009775603 524934485 /nfs/dbraw/zinc/93/44/85/524934485.db2.gz WRPMZKVMOHDMMV-UHFFFAOYSA-N 0 0 488.071 7.847 50 30 JKEARN Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)cc1 ZINC000009986181 524935089 /nfs/dbraw/zinc/93/50/89/524935089.db2.gz HIDNPYAFFHCTGI-UHFFFAOYSA-N 0 0 483.608 6.614 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009354439 524977622 /nfs/dbraw/zinc/97/76/22/524977622.db2.gz VJEIRBZVWUFLEE-UPCLLVRISA-N 0 0 459.929 5.442 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009375219 524977684 /nfs/dbraw/zinc/97/76/84/524977684.db2.gz JXAAXQIFDARDGC-OWJWWREXSA-N 0 0 494.374 6.095 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000016741796 524978041 /nfs/dbraw/zinc/97/80/41/524978041.db2.gz BXVATWAQSQEYEQ-GKVSMKOHSA-N 0 0 471.553 5.679 50 30 JKEARN COc1ccc(Oc2ccc(C=CC(=O)c3ccc(NC4=NCCCS4)cc3)cc2[N+](=O)[O-])cc1 ZINC000009512362 524991488 /nfs/dbraw/zinc/99/14/88/524991488.db2.gz ZRMFYGLQLLYMIK-QLKAYGNNSA-N 0 0 489.553 6.006 50 30 JKEARN COc1ccc(Oc2cccc3c2C(=O)/C(=C/c2ccc(Cl)cc2)[C@H]3c2ccccc2)cc1 ZINC000003133457 524994264 /nfs/dbraw/zinc/99/42/64/524994264.db2.gz NKNVKKVGVKNOII-XKGHIZKOSA-N 0 0 452.937 7.553 50 30 JKEARN Cc1cc(I)c(O)c(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)c1 ZINC000003060379 525010812 /nfs/dbraw/zinc/01/08/12/525010812.db2.gz AGYYCAUSMJLDTJ-FSJBWODESA-N 0 0 454.267 5.864 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2Cl)nc1 ZINC000013319847 525020464 /nfs/dbraw/zinc/02/04/64/525020464.db2.gz HKILUHWOAMNICD-QFIPXVFZSA-N 0 0 470.400 5.940 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc3c(c2)c2ccccc2n3C)nc1 ZINC000013161566 525020768 /nfs/dbraw/zinc/02/07/68/525020768.db2.gz TWJUDMXHUOZYNK-NDEPHWFRSA-N 0 0 476.580 5.642 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc(Br)ccc2F)cc1 ZINC000016293869 525020911 /nfs/dbraw/zinc/02/09/11/525020911.db2.gz MHIOASIUTRKSCL-HSZRJFAPSA-N 0 0 497.408 6.139 50 30 JKEARN Cc1ccccc1NC1=NC(=S)N(c2cccc(C(F)(F)F)c2)C12CCC(C(C)(C)C)CC2 ZINC000027471888 525042788 /nfs/dbraw/zinc/04/27/88/525042788.db2.gz HVUQOJHQDJKZBN-UHFFFAOYSA-N 0 0 473.608 7.414 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 ZINC000009359468 525049700 /nfs/dbraw/zinc/04/97/00/525049700.db2.gz AHUKXSVCUUGTLV-SANMLTNESA-N 0 0 480.520 5.653 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 ZINC000009353193 525049790 /nfs/dbraw/zinc/04/97/90/525049790.db2.gz PBDVGTIQKNAYEA-VWLOTQADSA-N 0 0 466.493 5.867 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1C ZINC000021722042 525059752 /nfs/dbraw/zinc/05/97/52/525059752.db2.gz NSJSITBZCCYEEZ-HHHXNRCGSA-N 0 0 457.599 5.984 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c(C)c1 ZINC000020357019 525060443 /nfs/dbraw/zinc/06/04/43/525060443.db2.gz JLAPVPBLHLILJV-MUUNZHRXSA-N 0 0 469.585 6.152 50 30 JKEARN Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1 ZINC000002542739 525066533 /nfs/dbraw/zinc/06/65/33/525066533.db2.gz IZXGYMMRWXEHBR-ZVHZXABRSA-N 0 0 468.376 5.297 50 30 JKEARN Cc1cc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)n2c3ccccc3nc2c1C#N ZINC000020358347 525079461 /nfs/dbraw/zinc/07/94/61/525079461.db2.gz XJHUPCFFDSQULI-UHFFFAOYSA-N 0 0 450.373 5.297 50 30 JKEARN Cc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000009775660 525085486 /nfs/dbraw/zinc/08/54/86/525085486.db2.gz UJFCGAQHQWDSME-UHFFFAOYSA-N 0 0 467.653 6.923 50 30 JKEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(-c4ccccc4)cc2)C3=O)cc1 ZINC000009420946 525091683 /nfs/dbraw/zinc/09/16/83/525091683.db2.gz KQDWROHJJMKIBL-PKAZHMFMSA-N 0 0 484.529 5.746 50 30 JKEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)no1 ZINC000021722617 525144611 /nfs/dbraw/zinc/14/46/11/525144611.db2.gz ISAPJSQOJQRACE-AREMUKBSSA-N 0 0 456.546 5.238 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c(Cl)c1 ZINC000021722346 525148935 /nfs/dbraw/zinc/14/89/35/525148935.db2.gz UBRILRKNLKYXEU-DEOSSOPVSA-N 0 0 463.990 6.922 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 ZINC000009264404 525152104 /nfs/dbraw/zinc/15/21/04/525152104.db2.gz TYOLAIMVNHOQOE-HMILPKGGSA-N 0 0 479.536 6.787 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1 ZINC000027988871 525173021 /nfs/dbraw/zinc/17/30/21/525173021.db2.gz UTVRRKVHBNGNHX-AREMUKBSSA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1 ZINC000009353952 525173200 /nfs/dbraw/zinc/17/32/00/525173200.db2.gz LHVARCRZJFZBQG-VWLOTQADSA-N 0 0 485.561 6.007 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccco2)cc1 ZINC000009424448 525173365 /nfs/dbraw/zinc/17/33/65/525173365.db2.gz YLYSUDXGOUZMLF-RUZDIDTESA-N 0 0 469.493 5.539 50 30 JKEARN Cc1ccccc1COc1ccc2c(c1)/C(=N\NC(=S)Nc1cccc(C)c1C)CC(C)(C)O2 ZINC000033096900 525174217 /nfs/dbraw/zinc/17/42/17/525174217.db2.gz IPWOADLCJXVMDK-JVCXMKTPSA-N 0 0 473.642 6.443 50 30 JKEARN Cc1ccccc1COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020414445 525175742 /nfs/dbraw/zinc/17/57/42/525175742.db2.gz LSPQBLLEOATJLQ-UHFFFAOYSA-N 0 0 469.625 6.547 50 30 JKEARN Cc1ccccc1COc1ccc2c(c1)/C(=N\NC(=S)Nc1cccc(Cl)c1)CC(C)(C)O2 ZINC000033096903 525175768 /nfs/dbraw/zinc/17/57/68/525175768.db2.gz UWVJRMNQQRZXJD-FAJYDZGRSA-N 0 0 480.033 6.479 50 30 JKEARN COc1ccc([C@@H](NOC(=O)c2ccccc2C)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000020418435 525203533 /nfs/dbraw/zinc/20/35/33/525203533.db2.gz AOVQNKOOKZDAGL-AREMUKBSSA-N 0 0 488.540 5.029 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000000861504 525217660 /nfs/dbraw/zinc/21/76/60/525217660.db2.gz WKJGERUUAGCWQB-CCLHPLFOSA-N 0 0 475.585 5.265 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000009108960 525225310 /nfs/dbraw/zinc/22/53/10/525225310.db2.gz XNDILDSXITXHRT-OAQYLSRUSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc5ccccc5c4)nn32)cc1 ZINC000020133868 525226043 /nfs/dbraw/zinc/22/60/43/525226043.db2.gz BQKQUDDYWNSADY-RUZDIDTESA-N 0 0 468.582 5.754 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1 ZINC000015826276 525226235 /nfs/dbraw/zinc/22/62/35/525226235.db2.gz LHFMJWYWGQCIAW-RUZDIDTESA-N 0 0 458.583 6.214 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1OC ZINC000018276476 525226618 /nfs/dbraw/zinc/22/66/18/525226618.db2.gz DMSHKABARRUGQC-SSEXGKCCSA-N 0 0 496.607 6.090 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NCc2ccco2)cc1 ZINC000021722141 525227111 /nfs/dbraw/zinc/22/71/11/525227111.db2.gz VYVSVKMXTXVIHW-AREMUKBSSA-N 0 0 471.557 5.814 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCC(C)C)cc1 ZINC000014605565 525227375 /nfs/dbraw/zinc/22/73/75/525227375.db2.gz YBAVOLRHVSOYFU-HHHXNRCGSA-N 0 0 461.606 5.084 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4C)nn32)cc1OC ZINC000020849989 525227456 /nfs/dbraw/zinc/22/74/56/525227456.db2.gz RNTJJNNSRSQTDY-XMMPIXPASA-N 0 0 490.629 5.554 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1C ZINC000002399363 525227812 /nfs/dbraw/zinc/22/78/12/525227812.db2.gz FBFDXHCSSNCODP-IPPBACCNSA-N 0 0 468.948 5.571 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CC(C)C)cc1 ZINC000021722445 525228726 /nfs/dbraw/zinc/22/87/26/525228726.db2.gz BWEGKMYSVGLNMK-ACSYHNTCSA-N 0 0 470.569 6.235 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000018120962 525229089 /nfs/dbraw/zinc/22/90/89/525229089.db2.gz YABRKLOEPOBOBE-KPURRNSFSA-N 0 0 452.554 5.924 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000878251 525229812 /nfs/dbraw/zinc/22/98/12/525229812.db2.gz VXBBKVTZMVDVHD-QFIPXVFZSA-N 0 0 451.910 5.163 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2ccc(F)cc2)cc1 ZINC000004074920 525230482 /nfs/dbraw/zinc/23/04/82/525230482.db2.gz BELILUAABDFFLU-RBTNQOKQSA-N 0 0 497.570 5.538 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000000878339 525230429 /nfs/dbraw/zinc/23/04/29/525230429.db2.gz GHKJJHOYTONAFT-HSZRJFAPSA-N 0 0 479.418 6.000 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccs2)cc1OC ZINC000000838602 525230646 /nfs/dbraw/zinc/23/06/46/525230646.db2.gz VMHNWPXHTZNJHO-MYUZEXMDSA-N 0 0 493.625 5.613 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 ZINC000009272320 525230970 /nfs/dbraw/zinc/23/09/70/525230970.db2.gz LSKPQTZHCHDYGX-KCWXNJEJSA-N 0 0 452.598 6.972 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000009272288 525231126 /nfs/dbraw/zinc/23/11/26/525231126.db2.gz QSENQZLEFIHMDS-KCWXNJEJSA-N 0 0 482.555 6.145 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(OC)c2OC)cc1 ZINC000004132818 525231259 /nfs/dbraw/zinc/23/12/59/525231259.db2.gz FYNNJGLCGRYEOB-MYUZEXMDSA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Br)s2)cc1 ZINC000000672592 525231393 /nfs/dbraw/zinc/23/13/93/525231393.db2.gz QEGDCNLTYXOKIF-OWJWWREXSA-N 0 0 481.415 6.499 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000009058960 525231477 /nfs/dbraw/zinc/23/14/77/525231477.db2.gz CUIQSYULMXNJDN-URAOTHONSA-N 0 0 498.579 5.633 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3ccccc3Cl)C2)cc1OC ZINC000009546522 525232503 /nfs/dbraw/zinc/23/25/03/525232503.db2.gz KQZUKMZWRVYODC-CBZJRKILSA-N 0 0 485.971 6.123 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)cc2OC)cc1 ZINC000004132978 525233295 /nfs/dbraw/zinc/23/32/95/525233295.db2.gz TWVVTFDTUWOAMN-JMQGSBJISA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3ccccc3)C2)cc1OC ZINC000009546514 525233641 /nfs/dbraw/zinc/23/36/41/525233641.db2.gz MXYOQEIQLIQKRY-UZTOHYMASA-N 0 0 451.526 5.469 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc42)N[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000001102335 525235068 /nfs/dbraw/zinc/23/50/68/525235068.db2.gz BFJDXMNAVYJYFK-ICACTRECSA-N 0 0 491.587 6.933 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000003041329 525265211 /nfs/dbraw/zinc/26/52/11/525265211.db2.gz BDXWCLHSDPHFIE-MEFGMAGPSA-N 0 0 469.397 5.539 50 30 JKEARN Cc1ccc(NC2=C(C(NC(=O)c3cccnc3)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C2)cc1 ZINC000009016075 525266534 /nfs/dbraw/zinc/26/65/34/525266534.db2.gz QEASEUGWOXKECV-UHFFFAOYSA-N 0 0 499.455 5.739 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1Br ZINC000001077454 525268179 /nfs/dbraw/zinc/26/81/79/525268179.db2.gz MCRPYSHVTPXKKF-PPHZAIPVSA-N 0 0 489.413 6.746 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000009272564 525269909 /nfs/dbraw/zinc/26/99/09/525269909.db2.gz NYYAWSINHFPGQF-MFPPOBTFSA-N 0 0 489.619 5.882 50 30 JKEARN Cc1cc(NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n2c3ccccc3nc2c1C#N ZINC000008779847 525270648 /nfs/dbraw/zinc/27/06/48/525270648.db2.gz WDMUUUNXKHEHEK-UHFFFAOYSA-N 0 0 454.412 5.119 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C2(C#N)C#N)cc1OC ZINC000009761295 525273350 /nfs/dbraw/zinc/27/33/50/525273350.db2.gz NRLAONONKFUPKH-PFBJBMPXSA-N 0 0 495.966 5.641 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5ccc(N(C)C)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009193080 525280319 /nfs/dbraw/zinc/28/03/19/525280319.db2.gz YDRBRRWVKYDJGY-QHCPKHFHSA-N 0 0 495.583 5.033 50 30 JKEARN COc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc1OCc1ccccc1 ZINC000012349634 525281664 /nfs/dbraw/zinc/28/16/64/525281664.db2.gz QGUOICHDBYBNHE-MUUNZHRXSA-N 0 0 483.564 6.204 50 30 JKEARN CSC(=NC(=O)c1c(Cl)cccc1Cl)NNc1c(Cl)cc(Cl)cc1Cl ZINC000008618036 525285869 /nfs/dbraw/zinc/28/58/69/525285869.db2.gz DEOODZQEYNCDOB-UHFFFAOYSA-N 0 0 457.597 6.430 50 30 JKEARN Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c(C(C)C)cc1Cl ZINC000002725888 525365107 /nfs/dbraw/zinc/36/51/07/525365107.db2.gz IJNBPYFLMYJQBE-UHFFFAOYSA-N 0 0 492.041 5.040 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000009273029 525369094 /nfs/dbraw/zinc/36/90/94/525369094.db2.gz MBLWBKDQDVGMOU-VWLOTQADSA-N 0 0 456.542 5.203 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000009270539 525376035 /nfs/dbraw/zinc/37/60/35/525376035.db2.gz NIXQQPYSJVDJGW-HHHXNRCGSA-N 0 0 491.547 5.143 50 30 JKEARN Cc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccc([N+](=O)[O-])cc3)nn21 ZINC000020850014 525377687 /nfs/dbraw/zinc/37/76/87/525377687.db2.gz NQKOHBKXJNAAPO-JOCHJYFZSA-N 0 0 475.574 5.445 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 ZINC000009861241 525389687 /nfs/dbraw/zinc/38/96/87/525389687.db2.gz HRADSHHKPAGZAD-RUZDIDTESA-N 0 0 450.538 5.359 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009186587 525390249 /nfs/dbraw/zinc/39/02/49/525390249.db2.gz USZUFPMAJVORCU-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c(OC)c1 ZINC000009272175 525392962 /nfs/dbraw/zinc/39/29/62/525392962.db2.gz PFOYHQRAXCLPTH-QHCPKHFHSA-N 0 0 463.917 5.449 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009066950 525393071 /nfs/dbraw/zinc/39/30/71/525393071.db2.gz BARUJMNRKGKSTF-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)c(OC)c1 ZINC000000671173 525393878 /nfs/dbraw/zinc/39/38/78/525393878.db2.gz OKXFQJIZYXMXPQ-MHZLTWQESA-N 0 0 462.590 5.893 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2)cc1 ZINC000009504684 525393988 /nfs/dbraw/zinc/39/39/88/525393988.db2.gz JUWPBHBNTJIQNL-LJAQVGFWSA-N 0 0 481.596 5.950 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020849932 525394002 /nfs/dbraw/zinc/39/40/02/525394002.db2.gz WMPPHISNPSNHHO-QFIPXVFZSA-N 0 0 491.573 5.145 50 30 JKEARN COc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3ccccc3N2C(=O)COc2ccccc2)cc1 ZINC000009429532 525394191 /nfs/dbraw/zinc/39/41/91/525394191.db2.gz RJAPEJAXVQGLQK-SLQAJWMNSA-N 0 0 468.553 5.527 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4F)nn32)cc1 ZINC000020850297 525394234 /nfs/dbraw/zinc/39/42/34/525394234.db2.gz UEPUGZRTXWDCEG-QFIPXVFZSA-N 0 0 464.566 5.376 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000021722147 525394585 /nfs/dbraw/zinc/39/45/85/525394585.db2.gz BNJUPLSZPTWGJV-FNZWTVRRSA-N 0 0 475.589 5.200 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(C)c4)nn32)cc1 ZINC000020850321 525394768 /nfs/dbraw/zinc/39/47/68/525394768.db2.gz LVYGFNDIBFMZKN-QHCPKHFHSA-N 0 0 460.603 5.546 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3nc4ccccc4n32)c(OC)c1 ZINC000010035362 525394926 /nfs/dbraw/zinc/39/49/26/525394926.db2.gz NSILPKYXIGVCAE-CRYYWNKWSA-N 0 0 485.971 6.123 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CC(C)C)cc1 ZINC000021722443 525394940 /nfs/dbraw/zinc/39/49/40/525394940.db2.gz BWEGKMYSVGLNMK-OLILMLBXSA-N 0 0 470.569 6.235 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3nc4ccccc4n32)cc1OC ZINC000009243199 525396951 /nfs/dbraw/zinc/39/69/51/525396951.db2.gz WAKUULLBTHOPRG-LMKMVOKYSA-N 0 0 457.555 5.531 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C(F)(F)F)c2)cc1 ZINC000001215287 525397706 /nfs/dbraw/zinc/39/77/06/525397706.db2.gz ZPCJZMPUNXESFE-WXTAPIANSA-N 0 0 464.487 6.694 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)cc1OC ZINC000000709940 525397751 /nfs/dbraw/zinc/39/77/51/525397751.db2.gz DVSIYWDOMYVZHA-JWIGPWBQSA-N 0 0 462.496 5.962 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(N(C)C)cc2)OCO4)cc1OC ZINC000012349921 525398153 /nfs/dbraw/zinc/39/81/53/525398153.db2.gz POEYYSJSIXTKSW-XBBWARJSSA-N 0 0 498.579 5.457 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccccc2Cl)cc1 ZINC000009358907 525398232 /nfs/dbraw/zinc/39/82/32/525398232.db2.gz KJGAVTXLTACVSS-WHLCRQNOSA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c[nH]c3ccccc32)cc1OC ZINC000008814338 525398302 /nfs/dbraw/zinc/39/83/02/525398302.db2.gz LHHNRLSOOIIINH-LDLUVENISA-N 0 0 465.553 6.165 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000000861396 525398624 /nfs/dbraw/zinc/39/86/24/525398624.db2.gz WGDSMXVQUOJQML-FQRUVTKNSA-N 0 0 490.556 5.164 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)cc2OC)cc1 ZINC000004132982 525398759 /nfs/dbraw/zinc/39/87/59/525398759.db2.gz TWVVTFDTUWOAMN-WRHNGFHOSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3cccc(Cl)c3)C2)cc1 ZINC000009546501 525399678 /nfs/dbraw/zinc/39/96/78/525399678.db2.gz MKRFUQHDJLLBJJ-WXTAPIANSA-N 0 0 455.945 6.114 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2)cc1OC ZINC000018154859 525400258 /nfs/dbraw/zinc/40/02/58/525400258.db2.gz RAFBYHAWWPKEAX-CLYVBNDRSA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(Br)c2)cc1OC ZINC000028052585 525401491 /nfs/dbraw/zinc/40/14/91/525401491.db2.gz CCKICCXFPIYKCQ-WAIKUNEKSA-N 0 0 495.373 5.721 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Br)cc2)cc1 ZINC000021660427 525401825 /nfs/dbraw/zinc/40/18/25/525401825.db2.gz JUNVUPIEMCTEHQ-ZHRRBRCNSA-N 0 0 465.347 5.712 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1OC ZINC000000720521 525430286 /nfs/dbraw/zinc/43/02/86/525430286.db2.gz LNXSLEXSSAJHRB-YHAMSUFESA-N 0 0 490.987 6.345 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1 ZINC000000719829 525430353 /nfs/dbraw/zinc/43/03/53/525430353.db2.gz OXIVWMAVUPUMCJ-CHAGWJKLSA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1Br ZINC000001077215 525431029 /nfs/dbraw/zinc/43/10/29/525431029.db2.gz LRLFNDUUWCQSOU-OYLFLEFRSA-N 0 0 481.415 6.499 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1OC ZINC000001077531 525431272 /nfs/dbraw/zinc/43/12/72/525431272.db2.gz HHDCFKXDXPHTSW-CBZJRKILSA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc([C@H]2c3c(N)c(C(=O)c4ccccc4)sc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009358018 525440189 /nfs/dbraw/zinc/44/01/89/525440189.db2.gz SYDOMQTVAIYALU-HXUWFJFHSA-N 0 0 458.583 5.771 50 30 JKEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000012348162 525440735 /nfs/dbraw/zinc/44/07/35/525440735.db2.gz GKFWEZYPFFDBNC-AREMUKBSSA-N 0 0 493.563 5.318 50 30 JKEARN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(Cl)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009152917 525441355 /nfs/dbraw/zinc/44/13/55/525441355.db2.gz WHDWKVJBHJNVRR-OAQYLSRUSA-N 0 0 463.965 5.948 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5ccc(C)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002407278 525441403 /nfs/dbraw/zinc/44/14/03/525441403.db2.gz KFIBPQQASCINNV-HSZRJFAPSA-N 0 0 496.567 5.284 50 30 JKEARN COc1ccc([C@H]2c3c4nc(COc5ccccc5C)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002419231 525441517 /nfs/dbraw/zinc/44/15/17/525441517.db2.gz RMFYNWJPCSAEMH-XMMPIXPASA-N 0 0 496.567 5.188 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccc(NC(=O)C(C)C)cc1 ZINC000009288571 525444836 /nfs/dbraw/zinc/44/48/36/525444836.db2.gz XUNUSCJXIOTOMW-QFIPXVFZSA-N 0 0 480.395 6.804 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000003444113 525445121 /nfs/dbraw/zinc/44/51/21/525445121.db2.gz CCLJDUJLJFIIBM-IBGZPJMESA-N 0 0 489.380 5.529 50 30 JKEARN Cc1ccc(S(=O)(=O)C2=C(N)OC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000001402113 525486992 /nfs/dbraw/zinc/48/69/92/525486992.db2.gz PKDAILXJQUONRU-HXUWFJFHSA-N 0 0 457.979 5.007 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CS(=O)(=O)c1ccccc1 ZINC000010076279 525502317 /nfs/dbraw/zinc/50/23/17/525502317.db2.gz RLVRCXAULOICFV-HXUWFJFHSA-N 0 0 473.381 5.370 50 30 JKEARN COc1ccc2c(Cl)c(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)sc2c1Cl ZINC000002652408 525503742 /nfs/dbraw/zinc/50/37/42/525503742.db2.gz KZBCAXNERYYAFP-UHFFFAOYSA-N 0 0 481.332 5.459 50 30 JKEARN COc1ccc2c(Cl)c(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)sc2c1Cl ZINC000003306352 525504186 /nfs/dbraw/zinc/50/41/86/525504186.db2.gz SJONNIYBMWUZGN-UHFFFAOYSA-N 0 0 491.396 5.937 50 30 JKEARN Cc1ccc(S(=O)(=O)N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)c2ccccc2)cc1 ZINC000008754563 525512351 /nfs/dbraw/zinc/51/23/51/525512351.db2.gz XSTPEQXUVSKEDH-HSZRJFAPSA-N 0 0 498.604 5.001 50 30 JKEARN Cc1c(/N=C/c2ccc(OC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000002507724 525521790 /nfs/dbraw/zinc/52/17/90/525521790.db2.gz WFBDMBGPOCZXJN-NDZAJKAJSA-N 0 0 467.569 5.752 50 30 JKEARN Cc1c(C#N)c(Sc2ccccc2NC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc12 ZINC000012370042 525531881 /nfs/dbraw/zinc/53/18/81/525531881.db2.gz SPDXINSTUZSZGL-UHFFFAOYSA-N 0 0 479.392 7.517 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C1=O)S2 ZINC000004105910 525547043 /nfs/dbraw/zinc/54/70/43/525547043.db2.gz PEWFKTYZXSIIJY-SCMILFJUSA-N 0 0 473.623 6.491 50 30 JKEARN Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N(C)C)n2)o1 ZINC000012445232 525553854 /nfs/dbraw/zinc/55/38/54/525553854.db2.gz ZTNSQMMPGBTJIF-ZMFRSBBQSA-N 0 0 490.499 5.051 50 30 JKEARN Cc1cc2c(cc1C)N[C@@H](C(Br)=Cc1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009465959 525592071 /nfs/dbraw/zinc/59/20/71/525592071.db2.gz PEVBKIMGCQBCBI-RKMMBKDRSA-N 0 0 451.408 6.589 50 30 JKEARN Cc1cc2c(cc1C)N[C@H](c1cn(Cc3ccccc3)c3ccccc13)C1=C(CC(C)(C)CC1=O)N2 ZINC000009015641 525594515 /nfs/dbraw/zinc/59/45/15/525594515.db2.gz BDSZUQUJTJEXQO-WJOKGBTCSA-N 0 0 475.636 7.528 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3C)C1=O)cn2C ZINC000009423399 525597629 /nfs/dbraw/zinc/59/76/29/525597629.db2.gz JNTOOHHZPDKWKR-JFLMPSFJSA-N 0 0 495.575 6.628 50 30 JKEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(Oc4ccccc4)cc3)cc2)cc1 ZINC000016035565 525598739 /nfs/dbraw/zinc/59/87/39/525598739.db2.gz WXDPRZZDAXDZAD-RGVLZGJSSA-N 0 0 469.562 6.484 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC/C=C/c4ccccc4)c3C)C1=O)cn2C ZINC000009423725 525599674 /nfs/dbraw/zinc/59/96/74/525599674.db2.gz VOHJYRIJMRFOLU-LRKBBXSPSA-N 0 0 451.522 6.204 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C1=O)cn2C ZINC000009422414 525599828 /nfs/dbraw/zinc/59/98/28/525599828.db2.gz PDHBFABNBLEQQP-LGJNPRDNSA-N 0 0 483.520 5.234 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OCc4ccc(Br)cc4)ccc3C1=O)cn2C ZINC000009422112 525599922 /nfs/dbraw/zinc/59/99/22/525599922.db2.gz LTWZUKPURRJKKG-OPEKNORGSA-N 0 0 490.353 6.145 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccccc4OC)c3C)C1=O)cn2C ZINC000009423526 525600095 /nfs/dbraw/zinc/60/00/95/525600095.db2.gz JIILGOBTMRDRBV-DHRITJCHSA-N 0 0 469.493 5.339 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OCc4c(F)cccc4Cl)ccc3C1=O)cn2C ZINC000008991625 525600529 /nfs/dbraw/zinc/60/05/29/525600529.db2.gz IWOLYFZGYRVSFI-KIBLKLHPSA-N 0 0 463.892 6.175 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=N\c2cc(C)c(C)cc2C)cc1 ZINC000020224114 525625175 /nfs/dbraw/zinc/62/51/75/525625175.db2.gz NAADWNXHEYKOOU-ZMFRSBBQSA-N 0 0 462.398 6.745 50 30 JKEARN COc1ccc2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000008695505 525650312 /nfs/dbraw/zinc/65/03/12/525650312.db2.gz VRIPFECEWFCPCS-MTDXEUNCSA-N 0 0 461.529 5.967 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000009412050 525670584 /nfs/dbraw/zinc/67/05/84/525670584.db2.gz HQDFAVYWOPXCIP-OWJWWREXSA-N 0 0 498.560 5.411 50 30 JKEARN C[C@H](Nc1cccc(NC(=O)Nc2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000024977122 525671040 /nfs/dbraw/zinc/67/10/40/525671040.db2.gz FTZMANCPRWFZGB-KRWDZBQOSA-N 0 0 473.602 5.972 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009046378 525671332 /nfs/dbraw/zinc/67/13/32/525671332.db2.gz AZPLVHOWWXHMEM-JOCHJYFZSA-N 0 0 488.565 5.978 50 30 JKEARN Cc1c(C)c(C)c(CO/N=C(/C(=O)c2c(C)c(C)c(C)c(C)c2C)c2ccccc2)c(C)c1C ZINC000003161782 525674991 /nfs/dbraw/zinc/67/49/91/525674991.db2.gz CVANPUJACNSEGZ-NHQGMKOOSA-N 0 0 455.642 7.575 50 30 JKEARN C[C@H](Nc1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N)c1ccccc1 ZINC000033324453 525688000 /nfs/dbraw/zinc/68/80/00/525688000.db2.gz TUCNOVLZTCIAKV-HNNXBMFYSA-N 0 0 464.319 6.321 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009008717 525698520 /nfs/dbraw/zinc/69/85/20/525698520.db2.gz BRUWCAVRXSXJQE-HSZRJFAPSA-N 0 0 488.634 6.881 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccnc3)nc2c(C)c1 ZINC000009413367 525699086 /nfs/dbraw/zinc/69/90/86/525699086.db2.gz GSMQGGHHKSHJQW-VOIUYBSRSA-N 0 0 497.576 5.414 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(F)c3)nc2c(C)c1 ZINC000009274167 525699991 /nfs/dbraw/zinc/69/99/91/525699991.db2.gz QRFGKBKKCPYCSX-FQEVSTJZSA-N 0 0 464.543 5.897 50 30 JKEARN COc1cccc(-c2cccc(-c3ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc3)n2)c1 ZINC000023438983 525714041 /nfs/dbraw/zinc/71/40/41/525714041.db2.gz AIJAWFQJLIIECX-UHFFFAOYSA-N 0 0 472.360 6.196 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C#N)c3ccccc3n2)s1 ZINC000008432271 525728951 /nfs/dbraw/zinc/72/89/51/525728951.db2.gz XKAPWCKUFOMHPM-UHFFFAOYSA-N 0 0 475.595 6.331 50 30 JKEARN Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 ZINC000016728948 525730338 /nfs/dbraw/zinc/73/03/38/525730338.db2.gz VXHXHRADCYNVSV-UHFFFAOYSA-N 0 0 461.896 6.332 50 30 JKEARN Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccccc4C)NC3=O)o2)c(Br)c1 ZINC000009311177 525742529 /nfs/dbraw/zinc/74/25/29/525742529.db2.gz CTQIJZXLFHQQSB-NDENLUEZSA-N 0 0 453.361 6.218 50 30 JKEARN COc1cccc(-n2c(C)c(/C(C)=N\OCc3cccc(C#N)c3)cc2-c2ccc(F)cc2)c1 ZINC000035843485 525744407 /nfs/dbraw/zinc/74/44/07/525744407.db2.gz HOWPQMCRZLSWSK-DXJNIWACSA-N 0 0 453.517 6.413 50 30 JKEARN Cc1c(Cl)cccc1-n1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O ZINC000010367368 525750800 /nfs/dbraw/zinc/75/08/00/525750800.db2.gz YJGIZTXYVINQNS-KRWDZBQOSA-N 0 0 481.021 5.171 50 30 JKEARN Cc1c(Cl)cccc1NC=C1C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O ZINC000020575865 525759388 /nfs/dbraw/zinc/75/93/88/525759388.db2.gz PXKGWCZGTXNCDN-ODLFYWEKSA-N 0 0 462.955 5.335 50 30 JKEARN Cc1c(Cl)cccc1NC(=O)CSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2 ZINC000033317850 525766639 /nfs/dbraw/zinc/76/66/39/525766639.db2.gz GUHSGQVFUMEWCP-UHFFFAOYSA-N 0 0 463.006 5.204 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c1OC ZINC000011869773 525768856 /nfs/dbraw/zinc/76/88/56/525768856.db2.gz ZONHQJVANWRJGM-JJFYIABZSA-N 0 0 457.309 6.206 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)o2)c1 ZINC000009461141 525784480 /nfs/dbraw/zinc/78/44/80/525784480.db2.gz GOBQNQDAYKRCIR-QFIPXVFZSA-N 0 0 474.538 5.606 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccco2)c1 ZINC000009413261 525785820 /nfs/dbraw/zinc/78/58/20/525785820.db2.gz OXAQAWPZVJUDKO-OAQYLSRUSA-N 0 0 460.511 5.298 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1[N+](=O)[O-] ZINC000012462440 525787656 /nfs/dbraw/zinc/78/76/56/525787656.db2.gz AVZVHWGODYXBSB-IQGLISFBSA-N 0 0 492.597 5.812 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000012447667 525787886 /nfs/dbraw/zinc/78/78/86/525787886.db2.gz UGWXEXUCVFLPAR-NIYFSFCBSA-N 0 0 472.585 6.196 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009357263 525790919 /nfs/dbraw/zinc/79/09/19/525790919.db2.gz ZRXXWNYIYFXEEE-SSOJOUAXSA-N 0 0 496.588 6.019 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2)o1 ZINC000009482367 525792596 /nfs/dbraw/zinc/79/25/96/525792596.db2.gz LFLAOLCGXZALPN-HHHXNRCGSA-N 0 0 455.558 5.843 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)cc1 ZINC000009483120 525792694 /nfs/dbraw/zinc/79/26/94/525792694.db2.gz IYLPILRVPJPPGG-GDLZYMKVSA-N 0 0 471.645 6.060 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@H]3c2ccco2)cc1 ZINC000009428458 525793044 /nfs/dbraw/zinc/79/30/44/525793044.db2.gz RNTCDTVJDIWCCC-JRPXNJEYSA-N 0 0 494.616 6.793 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCC(=O)c4ccc(F)cc4)nn32)cc1 ZINC000020850456 525793695 /nfs/dbraw/zinc/79/36/95/525793695.db2.gz KMXWUVHQWDZIEE-HSZRJFAPSA-N 0 0 476.577 5.359 50 30 JKEARN Cc1ccc(-c2nc(N=NC=CCc3ccccc3)sc2NC(=O)Cc2ccccc2)cc1 ZINC000016753115 525815933 /nfs/dbraw/zinc/81/59/33/525815933.db2.gz XSULWRVLCPALAG-XQBZXNGQSA-N 0 0 452.583 6.411 50 30 JKEARN Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)cc1 ZINC000016751005 525841520 /nfs/dbraw/zinc/84/15/20/525841520.db2.gz ZNVIMQWBLTVXMP-PMERELPUSA-N 0 0 499.618 6.856 50 30 JKEARN Cc1ccsc1[C@@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000015836651 525872619 /nfs/dbraw/zinc/87/26/19/525872619.db2.gz NGDLOANOXGZKDD-OAQYLSRUSA-N 0 0 474.548 6.318 50 30 JKEARN Cc1ccsc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCC3)C2=C1C(=O)CC(C)(C)C2 ZINC000001430890 525890623 /nfs/dbraw/zinc/89/06/23/525890623.db2.gz PFCBRAHRTDMEET-INIZCTEOSA-N 0 0 450.629 6.032 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c(C)c1 ZINC000002620908 525897759 /nfs/dbraw/zinc/89/77/59/525897759.db2.gz QXCIKSIOMVEFOO-UHFFFAOYSA-N 0 0 486.572 5.181 50 30 JKEARN Cc1c2c(ccc1OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009423733 525932902 /nfs/dbraw/zinc/93/29/02/525932902.db2.gz ZYQYESJMYFXORI-WGOQTCKBSA-N 0 0 465.549 6.620 50 30 JKEARN Cc1c2c(ccc1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000008993243 525934483 /nfs/dbraw/zinc/93/44/83/525934483.db2.gz QFBMBDFUYGGKCG-YDZHTSKRSA-N 0 0 479.941 5.524 50 30 JKEARN Cc1ccc(/C=C/c2cc(/C=C\c3ccc(C)cc3)c(C#N)c(SCc3cccc(Cl)c3)n2)cc1 ZINC000008763274 525957144 /nfs/dbraw/zinc/95/71/44/525957144.db2.gz KSNRUFPVUWCLII-QUDUTFMFSA-N 0 0 493.075 8.857 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)cc1 ZINC000004108266 525971177 /nfs/dbraw/zinc/97/11/77/525971177.db2.gz DNDIFRXNEWRLQQ-NPGCFZLRSA-N 0 0 470.063 6.955 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000015015602 525972402 /nfs/dbraw/zinc/97/24/02/525972402.db2.gz TYWJQZQPWSBMDZ-VRANQKIWSA-N 0 0 492.000 7.290 50 30 JKEARN Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1Cl ZINC000027569825 525973114 /nfs/dbraw/zinc/97/31/14/525973114.db2.gz QFUNDKHWBMHTQM-LTUQMTLXSA-N 0 0 466.788 5.001 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013597 525982151 /nfs/dbraw/zinc/98/21/51/525982151.db2.gz NXVCENMSPRGOID-DFHRPNOPSA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1[N+](=O)[O-] ZINC000015276850 525982525 /nfs/dbraw/zinc/98/25/25/525982525.db2.gz KCYJTVJYLCGTLG-SBUREZEXSA-N 0 0 466.559 5.278 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1[N+](=O)[O-] ZINC000012462437 525982825 /nfs/dbraw/zinc/98/28/25/525982825.db2.gz AVZVHWGODYXBSB-BVZFJXPGSA-N 0 0 492.597 5.812 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 ZINC000009600939 525982857 /nfs/dbraw/zinc/98/28/57/525982857.db2.gz XHAWPWKLQFZLOS-WINIVTDRSA-N 0 0 489.593 5.633 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009461849 525984752 /nfs/dbraw/zinc/98/47/52/525984752.db2.gz CYZUHYVCOBZQQF-MHZLTWQESA-N 0 0 494.547 5.649 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000009374850 525985353 /nfs/dbraw/zinc/98/53/53/525985353.db2.gz CRZQSTLAJHEAAO-SANMLTNESA-N 0 0 483.520 5.847 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009308784 525985797 /nfs/dbraw/zinc/98/57/97/525985797.db2.gz QGCCZFACCRCTLP-MHZLTWQESA-N 0 0 494.547 5.649 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009357265 525985932 /nfs/dbraw/zinc/98/59/32/525985932.db2.gz ZRXXWNYIYFXEEE-GKVSMKOHSA-N 0 0 496.588 6.019 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)c4ccccc4)[C@@H]3c3ccccc3)C2)cc1 ZINC000009088185 525988176 /nfs/dbraw/zinc/98/81/76/525988176.db2.gz HOONQMAPLUALQI-HVIPQOSHSA-N 0 0 484.599 7.209 50 30 JKEARN CSc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)cc1 ZINC000065034359 525994478 /nfs/dbraw/zinc/99/44/78/525994478.db2.gz PIRHVZHPLZRBJX-UHFFFAOYSA-N 0 0 450.995 5.015 50 30 JKEARN C[C@H](Sc1n[nH]c(C=Cc2ccc(F)cc2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000014898021 525999870 /nfs/dbraw/zinc/99/98/70/525999870.db2.gz REAZRIXKTXUYNK-TZIYXEQSSA-N 0 0 467.595 5.436 50 30 JKEARN C=C1C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Cl)cc2)NC(=O)N1c1ccc(Cl)cc1 ZINC000003418864 526018465 /nfs/dbraw/zinc/01/84/65/526018465.db2.gz SVKDHBVKNVAMIH-QHCPKHFHSA-N 0 0 451.353 6.730 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1F ZINC000016731094 526024200 /nfs/dbraw/zinc/02/42/00/526024200.db2.gz VYQYCNPLKPWOGL-NRFANRHFSA-N 0 0 481.321 5.070 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1F ZINC000016731092 526024854 /nfs/dbraw/zinc/02/48/54/526024854.db2.gz VYQYCNPLKPWOGL-OAQYLSRUSA-N 0 0 481.321 5.070 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)cc1F ZINC000009472396 526026935 /nfs/dbraw/zinc/02/69/35/526026935.db2.gz KUFSKCFDFNNBFL-FQEVSTJZSA-N 0 0 470.294 5.268 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000009472391 526028623 /nfs/dbraw/zinc/02/86/23/526028623.db2.gz SIEPGEMHJDOAKI-MHZLTWQESA-N 0 0 497.522 6.085 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(NC(=O)c4ccco4)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984165 526030906 /nfs/dbraw/zinc/03/09/06/526030906.db2.gz HKRMLFKTFSBUMA-UHFFFAOYSA-N 0 0 484.533 5.490 50 30 JKEARN Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(CCC#N)c4)cc3N2)cc1 ZINC000003012697 526031170 /nfs/dbraw/zinc/03/11/70/526031170.db2.gz CHBUBKDQEZLYOW-CTNGQTDRSA-N 0 0 453.468 5.560 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009272337 526031666 /nfs/dbraw/zinc/03/16/66/526031666.db2.gz VJYPIWNIKGLDHU-OAQYLSRUSA-N 0 0 471.494 5.296 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009046459 526032256 /nfs/dbraw/zinc/03/22/56/526032256.db2.gz CPLYDMHVZCEVMC-JOCHJYFZSA-N 0 0 485.521 5.604 50 30 JKEARN Cc1cc(-c2ccc(/N=C/c3ccccc3Cl)c(C)c2)ccc1/N=C/c1ccccc1Cl ZINC000002839583 526039865 /nfs/dbraw/zinc/03/98/65/526039865.db2.gz JLEVSSKOGLYPBF-LTTYKRRRSA-N 0 0 457.404 8.778 50 30 JKEARN Cc1cc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3F)n2)ccc1OCCC(C)C ZINC000016735894 526040250 /nfs/dbraw/zinc/04/02/50/526040250.db2.gz ITZYVTITQZACKA-UHFFFAOYSA-N 0 0 488.550 7.804 50 30 JKEARN Cc1cc(-c2ccc(NC(=O)c3ccc(C#N)cc3)c(C)c2)ccc1NC(=O)c1ccc(C#N)cc1 ZINC000027472446 526041697 /nfs/dbraw/zinc/04/16/97/526041697.db2.gz YGLMDKQGXMASSG-UHFFFAOYSA-N 0 0 470.532 6.218 50 30 JKEARN Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(Br)c2)C3)cc1 ZINC000009348938 526042399 /nfs/dbraw/zinc/04/23/99/526042399.db2.gz INRNOCKTSUVHJQ-AFMDSPMNSA-N 0 0 459.387 6.737 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013726 526065439 /nfs/dbraw/zinc/06/54/39/526065439.db2.gz GJXDKUJFKIJQNR-LYZGTLIUSA-N 0 0 498.623 6.548 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000000668712 526075713 /nfs/dbraw/zinc/07/57/13/526075713.db2.gz OXVNENPMBOZZRW-CUNXSJBXSA-N 0 0 495.648 6.112 50 30 JKEARN CSc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012402378 526077975 /nfs/dbraw/zinc/07/79/75/526077975.db2.gz DNPQXVVBGBTEKI-HXUWFJFHSA-N 0 0 490.694 6.774 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1C1CCCC1 ZINC000015228895 526091972 /nfs/dbraw/zinc/09/19/72/526091972.db2.gz ZECIPTSNLHMTTO-SJRNUSAWSA-N 0 0 453.696 7.158 50 30 JKEARN Cc1cc(/C=N/c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c(O)c(Br)c1C ZINC000003092449 526095634 /nfs/dbraw/zinc/09/56/34/526095634.db2.gz ZHEGGPNEVOFHPL-OPEKNORGSA-N 0 0 455.739 6.984 50 30 JKEARN Cc1cc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000004106418 526095689 /nfs/dbraw/zinc/09/56/89/526095689.db2.gz KCNQYRUVPJGENA-YRICHZAJSA-N 0 0 498.229 7.422 50 30 JKEARN Cc1ccc(C(=O)N2c3ccccc3N=C3C[C@@H](c4ccco4)CC(=O)C3[C@H]2c2ccccc2)cc1 ZINC000009264253 526143130 /nfs/dbraw/zinc/14/31/30/526143130.db2.gz AEBPDMZUWJGIMR-WVXBCFDCSA-N 0 0 474.560 6.802 50 30 JKEARN Cc1ccc(C(=O)N2c3ccccc3N=C3C[C@@H](c4ccco4)CC(=O)C3[C@@H]2c2ccccc2)cc1 ZINC000009264252 526143237 /nfs/dbraw/zinc/14/32/37/526143237.db2.gz AEBPDMZUWJGIMR-DJUQAAIZSA-N 0 0 474.560 6.802 50 30 JKEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167268 526197628 /nfs/dbraw/zinc/19/76/28/526197628.db2.gz YLPFARORMUWYPN-AREMUKBSSA-N 0 0 473.985 5.109 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000009380391 526199067 /nfs/dbraw/zinc/19/90/67/526199067.db2.gz JNGHVPHBVWOMGL-VWLOTQADSA-N 0 0 490.987 5.857 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O ZINC000009282080 526219043 /nfs/dbraw/zinc/21/90/43/526219043.db2.gz HAZIVNOYLBGWKP-MTJSOVHGSA-N 0 0 454.837 5.332 50 30 JKEARN Cc1ccc2cc(/C=C/C(=O)c3c(=O)[nH]c4ccc([N+](=O)[O-])cc4c3-c3ccccc3)c(Cl)nc2c1 ZINC000009348688 526224137 /nfs/dbraw/zinc/22/41/37/526224137.db2.gz GMBLUBKPBGUVBK-FMIVXFBMSA-N 0 0 495.922 6.509 50 30 JKEARN Cc1ccc(C(=O)O/N=C(\c2ccc(Br)cc2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000012954457 526236253 /nfs/dbraw/zinc/23/62/53/526236253.db2.gz AOMRXCRQHNMSFF-CWGARUPCSA-N 0 0 468.778 6.776 50 30 JKEARN COc1cccc(OCc2cc(CN=Nc3ncnc4scc(-c5ccccc5)c43)ccc2OC)c1 ZINC000009345301 526236664 /nfs/dbraw/zinc/23/66/64/526236664.db2.gz MAAMABNFVUPCFZ-IBBHUPRXSA-N 0 0 496.592 6.401 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C(=O)/C=C/c4ccc(F)cc4)cc3)cc2)cc1 ZINC000015135300 526238008 /nfs/dbraw/zinc/23/80/08/526238008.db2.gz XGCLNDFQBGXXMR-RJMQAWTCSA-N 0 0 463.508 7.000 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc([C@@H]3Sc4ccccc4N=C4c5ccccc5C(=O)C43)cc2)cc1 ZINC000010059707 526238703 /nfs/dbraw/zinc/23/87/03/526238703.db2.gz YLVGXNSYWBDKEP-LJAQVGFWSA-N 0 0 475.569 7.081 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4cc(Cl)ccc4N32)cc1 ZINC000008403715 526239300 /nfs/dbraw/zinc/23/93/00/526239300.db2.gz HBNRTKHPPVURIF-CYXNTTPDSA-N 0 0 494.938 5.841 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)C(C#N)(C#N)[C@H]3C=Cc4cc(Cl)ccc4N32)cc1 ZINC000009761112 526239336 /nfs/dbraw/zinc/23/93/36/526239336.db2.gz UMLATKSMGBKVCH-CYXNTTPDSA-N 0 0 467.931 6.072 50 30 JKEARN Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c2c1 ZINC000008441537 526242390 /nfs/dbraw/zinc/24/23/90/526242390.db2.gz CJKVNUKXGXYFDX-FQEVSTJZSA-N 0 0 479.649 7.547 50 30 JKEARN Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000009614541 526249398 /nfs/dbraw/zinc/24/93/98/526249398.db2.gz IZTXELMBCWSNIT-KNVHOVIKSA-N 0 0 465.593 6.082 50 30 JKEARN Cc1ccc2nc(N=NC3=CC(c4ccccc4)C[C@@H](c4ccccc4)C3)nc(-c3ccccc3)c2c1 ZINC000009428707 526250806 /nfs/dbraw/zinc/25/08/06/526250806.db2.gz WUTUORRJULUQNN-ICMOSSRYSA-N 0 0 480.615 8.034 50 30 JKEARN Cc1ccc2nc(N=NC3=CC(c4ccccc4)C[C@H](c4ccccc4)C3)nc(-c3ccccc3)c2c1 ZINC000009428708 526251007 /nfs/dbraw/zinc/25/10/07/526251007.db2.gz WUTUORRJULUQNN-BHRXSAPHSA-N 0 0 480.615 8.034 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009043650 526252129 /nfs/dbraw/zinc/25/21/29/526252129.db2.gz QPOZOJGVLWTNFX-JOCHJYFZSA-N 0 0 472.566 6.278 50 30 JKEARN Cc1ccc(C(c2ccc(C)o2)c2ccc(/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)o1 ZINC000004280961 526255430 /nfs/dbraw/zinc/25/54/30/526255430.db2.gz JZEIRGAQTRXSHW-STBIYBPSSA-N 0 0 466.493 7.588 50 30 JKEARN Cc1ccc(C(c2ccc(C)o2)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)o1 ZINC000004280954 526255530 /nfs/dbraw/zinc/25/55/30/526255530.db2.gz KIKCXRVWEWTPKU-VULFUBBASA-N 0 0 450.332 6.888 50 30 JKEARN Cc1ccc(C)c(-c2csc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc43)c2C#N)c1 ZINC000002773452 526256167 /nfs/dbraw/zinc/25/61/67/526256167.db2.gz AEQQDMIOJJJWHQ-UHFFFAOYSA-N 0 0 487.628 7.988 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000001413473 526267947 /nfs/dbraw/zinc/26/79/47/526267947.db2.gz ACBLZXKGACEKBF-XMMPIXPASA-N 0 0 491.374 6.296 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000001414773 526268767 /nfs/dbraw/zinc/26/87/67/526268767.db2.gz GQHJRZKCQZGRJM-DEOSSOPVSA-N 0 0 474.919 5.781 50 30 JKEARN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000016741798 526269188 /nfs/dbraw/zinc/26/91/88/526269188.db2.gz YERPLDNPZUDEDI-OAQYLSRUSA-N 0 0 486.307 5.136 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009427655 526269250 /nfs/dbraw/zinc/26/92/50/526269250.db2.gz RDCKCUYMAWZGKJ-LJQANCHMSA-N 0 0 462.716 6.018 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000009460770 526270014 /nfs/dbraw/zinc/27/00/14/526270014.db2.gz WCURNPHZGHXGRW-FQEVSTJZSA-N 0 0 468.734 5.885 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000009066407 526270145 /nfs/dbraw/zinc/27/01/45/526270145.db2.gz QFUBJYDYBXZEOI-FQEVSTJZSA-N 0 0 452.279 5.371 50 30 JKEARN Fc1c(F)c(F)c(N=NCc2ccccc2OCc2ccc(Cl)c(Cl)c2)c(F)c1F ZINC000016449055 526293441 /nfs/dbraw/zinc/29/34/41/526293441.db2.gz GZMDGGDPLHTOEG-YLKCYHHESA-N 0 0 461.217 6.714 50 30 JKEARN Fc1c(F)c(F)c(N=NCc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c(F)c1F ZINC000016525440 526293718 /nfs/dbraw/zinc/29/37/18/526293718.db2.gz VTVYISXKFRYMPG-BEJOPBHTSA-N 0 0 484.255 7.138 50 30 JKEARN O=C(C1CCCCC1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264270 526300431 /nfs/dbraw/zinc/30/04/31/526300431.db2.gz RLLYGTCQBYBSNQ-KPURRNSFSA-N 0 0 466.581 6.761 50 30 JKEARN Cc1nn2c(c1-c1ccc(Cl)cc1)N=C1CCCC(=O)C1[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000013839251 526309544 /nfs/dbraw/zinc/30/95/44/526309544.db2.gz AELPYMCAYVQUFT-LJAQVGFWSA-N 0 0 496.010 7.113 50 30 JKEARN Cc1nn2c(c1-c1ccccc1)N=C1CCCC(=O)C1[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000009427084 526309828 /nfs/dbraw/zinc/30/98/28/526309828.db2.gz JBRUYWUWMDFGHH-LJAQVGFWSA-N 0 0 461.565 6.460 50 30 JKEARN O[C@]1(c2ccccc2)CC(N=Nc2ncnc3sc4c(c32)CCCC4)=CC1c1ccccc1 ZINC000009404356 526320922 /nfs/dbraw/zinc/32/09/22/526320922.db2.gz PSQQKQWXOINRRV-QNBFMKIVSA-N 0 0 452.583 5.713 50 30 JKEARN Fc1ccc(CN=Nc2nc(OCC(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)cc1 ZINC000008444978 526322929 /nfs/dbraw/zinc/32/29/29/526322929.db2.gz ADXVGWYYRNNSGI-WKULSOCRSA-N 0 0 482.441 5.868 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccccc1N1CCOCC1 ZINC000009246757 526323600 /nfs/dbraw/zinc/32/36/00/526323600.db2.gz BLSXUIXQCHUJSF-JVWAILMASA-N 0 0 485.809 5.986 50 30 JKEARN Cc1csc(C2=C(N)N(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CC2=O)n1 ZINC000012296896 526327939 /nfs/dbraw/zinc/32/79/39/526327939.db2.gz CEPNGHGFYWXADQ-MXSCXNJPSA-N 0 0 463.691 5.797 50 30 biogenic JKEARN Oc1ccc(Br)cc1/C=N/c1cc(-c2ccc(Br)cc2)nn1-c1ccccc1 ZINC000003079910 526342204 /nfs/dbraw/zinc/34/22/04/526342204.db2.gz PDWCUPFKCRFUBS-AFUMVMLFSA-N 0 0 497.190 6.521 50 30 JKEARN Oc1ccc(Cc2ccc(O)c(/C=N/c3ccc(Cl)cc3)c2)cc1/C=N/c1ccc(Cl)cc1 ZINC000003167868 526344858 /nfs/dbraw/zinc/34/48/58/526344858.db2.gz JXBMYSJQBQETSK-RVSCTIAXSA-N 0 0 475.375 7.497 50 30 JKEARN Oc1ccc(Cl)cc1/C(=N/N=C(\c1ccccc1)c1cc(Cl)ccc1O)c1ccccc1 ZINC000016450738 526347716 /nfs/dbraw/zinc/34/77/16/526347716.db2.gz BPWMSYOEYZNJRJ-XDHTVYJESA-N 0 0 461.348 6.695 50 30 JKEARN Oc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000003087008 526347737 /nfs/dbraw/zinc/34/77/37/526347737.db2.gz PWFPOUNQILACFG-FOKLQQMPSA-N 0 0 474.685 6.209 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000009370779 526354768 /nfs/dbraw/zinc/35/47/68/526354768.db2.gz MJKWKUSGCYSRKK-IBGZPJMESA-N 0 0 467.978 5.580 50 30 JKEARN Oc1ccc2ccccc2c1/C=N/c1cc(C(F)(F)F)ccc1Oc1ccccc1-c1ccccc1 ZINC000003664926 526355228 /nfs/dbraw/zinc/35/52/28/526355228.db2.gz UIUWTRXXCNBYSH-ALQBTCKLSA-N 0 0 483.489 8.774 50 30 JKEARN O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1CCCCC1 ZINC000021722536 526383345 /nfs/dbraw/zinc/38/33/45/526383345.db2.gz MOAOEGFYNVQDQW-MHZLTWQESA-N 0 0 461.562 5.016 50 30 JKEARN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000009460762 526390247 /nfs/dbraw/zinc/39/02/47/526390247.db2.gz XDJVAMMOHJCMNX-WGOQTCKBSA-N 0 0 452.543 5.085 50 30 JKEARN O=C(O/N=C/c1c(Cl)cccc1Cl)c1csc(Cc2c(Cl)cccc2Cl)n1 ZINC000008636882 526412727 /nfs/dbraw/zinc/41/27/27/526412727.db2.gz BHZAFHRVVDIGAS-LIMNOBDPSA-N 0 0 460.169 6.538 50 30 JKEARN O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008782022 526413185 /nfs/dbraw/zinc/41/31/85/526413185.db2.gz NNNJJLNQQUWACO-HNBPTCDYSA-N 0 0 499.748 6.376 50 30 JKEARN O=C(O/N=C1/c2ccccc2N(Cc2ccc(Cl)cc2Cl)C1=O)c1ccc(Cl)cc1 ZINC000003063982 526414203 /nfs/dbraw/zinc/41/42/03/526414203.db2.gz CFLILTJPTVKSEU-QOMWVZHYSA-N 0 0 459.716 5.755 50 30 JKEARN O=C(O/N=C1/c2ccccc2N(Cc2cccc(C(F)(F)F)c2)C1=O)c1cccc(C(F)(F)F)c1 ZINC000003063899 526414575 /nfs/dbraw/zinc/41/45/75/526414575.db2.gz QEVITVSIPWFQSX-GTWSWNCMSA-N 0 0 492.375 5.832 50 30 JKEARN O=C(OCC#CCSc1nc2ccccc2n1Cc1ccccc1)c1ccc(Br)cc1 ZINC000009546466 526416130 /nfs/dbraw/zinc/41/61/30/526416130.db2.gz DAJNJYZFKJOENL-UHFFFAOYSA-N 0 0 491.410 5.800 50 30 JKEARN O=C(OCC1CC1)c1cnc(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1C(F)(F)F ZINC000002142866 526418647 /nfs/dbraw/zinc/41/86/47/526418647.db2.gz KQLPUVWZMWIUDY-UHFFFAOYSA-N 0 0 490.347 6.251 50 30 JKEARN O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522395 526424550 /nfs/dbraw/zinc/42/45/50/526424550.db2.gz LSKSVYFENTXVNW-SQVRLAAPSA-N 0 0 496.007 5.360 50 30 JKEARN O=C(NCCc1ccccc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000027522422 526425241 /nfs/dbraw/zinc/42/52/41/526425241.db2.gz OWWPCHAXWXPAHD-FJOMVMCCSA-N 0 0 492.044 5.263 50 30 JKEARN N#CC(=NNc1ccc(Br)cc1)c1nc(-c2cccc(Br)c2)cs1 ZINC000009075667 526427758 /nfs/dbraw/zinc/42/77/58/526427758.db2.gz IIUPRZXPVSMBRZ-HAHDFKILSA-N 0 0 462.170 5.675 50 30 JKEARN N#C/C(=N/Nc1ccc(Br)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 ZINC000009428156 526427810 /nfs/dbraw/zinc/42/78/10/526427810.db2.gz REKHTYSQVSKZHV-XYGWBWBKSA-N 0 0 451.305 5.019 50 30 JKEARN N#CC(=NNc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cccc(Br)c2)cs1 ZINC000009404403 526428186 /nfs/dbraw/zinc/42/81/86/526428186.db2.gz MEHFCMFZVSMIQO-JFLMPSFJSA-N 0 0 485.716 6.585 50 30 JKEARN N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)C[C@]1(c1ccccc1)N=2 ZINC000002299183 526429014 /nfs/dbraw/zinc/42/90/14/526429014.db2.gz RHYSUBCKZCTIDE-IEWVHIKDSA-N 0 0 462.556 5.406 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000009359908 526430752 /nfs/dbraw/zinc/43/07/52/526430752.db2.gz OLKUMVBPVIOVHQ-UBFVSLLYSA-N 0 0 480.911 5.532 50 30 JKEARN N#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@@H]21 ZINC000021946766 526431102 /nfs/dbraw/zinc/43/11/02/526431102.db2.gz STVGAHHHOOXSQE-DGWZTRNLSA-N 0 0 470.359 6.403 50 30 JKEARN O=C(CCCN1C(=O)c2cccc3cccc(c32)C1=O)O/C(=N/C1CCCCC1)NC1CCCCC1 ZINC000009354539 526432620 /nfs/dbraw/zinc/43/26/20/526432620.db2.gz GUZZHLOBAZNQQO-UHFFFAOYSA-N 0 0 489.616 5.370 50 30 JKEARN O=C(ON=C(c1ccccc1)c1ccccc1)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1 ZINC000008648438 526432823 /nfs/dbraw/zinc/43/28/23/526432823.db2.gz LNNPMWQMGREOFH-UHFFFAOYSA-N 0 0 482.483 6.595 50 30 JKEARN O=C(Oc1ccc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc1)c1ccc(Cl)cc1 ZINC000009296700 526438054 /nfs/dbraw/zinc/43/80/54/526438054.db2.gz CQHISDZUEFHLFJ-DEDYPNTBSA-N 0 0 469.349 6.104 50 30 JKEARN O=C(Oc1ccc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)cc1)c1ccccc1Cl ZINC000003040032 526439115 /nfs/dbraw/zinc/43/91/15/526439115.db2.gz ZYFMRGZGUDSBKG-MOSHPQCFSA-N 0 0 469.349 6.104 50 30 JKEARN O=C(Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1)c1ccccc1Cl ZINC000002543935 526439593 /nfs/dbraw/zinc/43/95/93/526439593.db2.gz IWWRQUSJEPTONO-ZMOGYAJESA-N 0 0 494.842 5.452 50 30 JKEARN O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(F)cc1)c1ccccc1 ZINC000002543066 526439603 /nfs/dbraw/zinc/43/96/03/526439603.db2.gz QUGHKIPDUCOKCG-ZMOGYAJESA-N 0 0 472.339 5.128 50 30 JKEARN O=C(Oc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1)c1cccc(Br)c1 ZINC000009720498 526440052 /nfs/dbraw/zinc/44/00/52/526440052.db2.gz FLABRFDVLQGAED-UHFFFAOYSA-N 0 0 493.353 5.796 50 30 JKEARN O=C(Oc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1)c1ccccc1 ZINC000009846908 526442076 /nfs/dbraw/zinc/44/20/76/526442076.db2.gz NKHMVZLNPQARLH-XMMPIXPASA-N 0 0 477.520 5.362 50 30 JKEARN O=C(Oc1ccc([C@H]2C3=C(NC4=C2C(=O)CCC4)c2ccccc2C3=O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000018179315 526442088 /nfs/dbraw/zinc/44/20/88/526442088.db2.gz CLEFBRWOUPPWTB-XMMPIXPASA-N 0 0 492.487 5.116 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)N(c1ccccc1)c1ccccc1 ZINC000011865113 526442172 /nfs/dbraw/zinc/44/21/72/526442172.db2.gz XXJMMZNKIQBVLD-MIXAMLLLSA-N 0 0 487.511 6.959 50 30 biogenic JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000009328834 526442671 /nfs/dbraw/zinc/44/26/71/526442671.db2.gz ADGSSFRLXAACNP-UKWGHVSLSA-N 0 0 456.237 5.737 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O)N(c1ccccc1)c1ccccc1 ZINC000009420148 526442937 /nfs/dbraw/zinc/44/29/37/526442937.db2.gz YGIYAXJPYHHVSE-ONUIUJJFSA-N 0 0 467.908 7.293 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)c1cccs1 ZINC000009477080 526443188 /nfs/dbraw/zinc/44/31/88/526443188.db2.gz MLYHQQSNCXDBLV-LSCVHKIXSA-N 0 0 485.311 5.213 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O)N(c1ccccc1)c1ccccc1 ZINC000009420354 526443462 /nfs/dbraw/zinc/44/34/62/526443462.db2.gz AHOQKQYVQPPTLQ-ONUIUJJFSA-N 0 0 467.908 7.293 50 30 JKEARN O=C(Oc1cccc(C=NNc2nc3ccccc3s2)c1)c1ccccc1I ZINC000015011999 526444228 /nfs/dbraw/zinc/44/42/28/526444228.db2.gz VBOSKIVSCYZXTB-YDZHTSKRSA-N 0 0 499.333 5.566 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000002542663 526444995 /nfs/dbraw/zinc/44/49/95/526444995.db2.gz OBUBZNJBLONFGW-JVWAILMASA-N 0 0 459.958 6.033 50 30 JKEARN O=C(Oc1cccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C(=O)C32)c1)c1ccccc1 ZINC000010059703 526446255 /nfs/dbraw/zinc/44/62/55/526446255.db2.gz PSAXRUZFAYUYCF-NDEPHWFRSA-N 0 0 461.542 6.772 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccccc1 ZINC000003534842 526451771 /nfs/dbraw/zinc/45/17/71/526451771.db2.gz FDAVMJQUFCBUKQ-UHFFFAOYSA-N 0 0 487.560 5.024 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1)c1cccc(Cl)c1 ZINC000010577520 526452614 /nfs/dbraw/zinc/45/26/14/526452614.db2.gz RTSTYRGUVBNEMF-UHFFFAOYSA-N 0 0 477.977 5.279 50 30 JKEARN N#CCSc1ccccc1NC(=O)COc1ncnc2scc(-c3ccc(Cl)cc3)c21 ZINC000003534160 526478442 /nfs/dbraw/zinc/47/84/42/526478442.db2.gz XTFXIJTUJJZTQW-UHFFFAOYSA-N 0 0 466.975 5.645 50 30 JKEARN Cc1n[nH]c(C)c1/N=C/C1=C(c2ccccc2)S[C@@H](c2ccccc2)C(Cc2ccccc2)=C1 ZINC000012372235 526482800 /nfs/dbraw/zinc/48/28/00/526482800.db2.gz YAYRCLZADGUKLK-CLCCEFQUSA-N 0 0 461.634 7.797 50 30 JKEARN N#CCc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000015030163 526483587 /nfs/dbraw/zinc/48/35/87/526483587.db2.gz ZHEJLWHEZQEAQI-UHFFFAOYSA-N 0 0 474.369 5.041 50 30 JKEARN N#C[C@@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1 ZINC000004546554 526497115 /nfs/dbraw/zinc/49/71/15/526497115.db2.gz QOGYSOYZVWRIPP-FTJBHMTQSA-N 0 0 488.812 7.920 50 30 JKEARN N#C[C@H](c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1 ZINC000004546562 526510817 /nfs/dbraw/zinc/51/08/17/526510817.db2.gz QOGYSOYZVWRIPP-IZZNHLLZSA-N 0 0 488.812 7.920 50 30 JKEARN N#C[C@H](c1c(Cl)cccc1Cl)[C@@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1 ZINC000004546887 526510834 /nfs/dbraw/zinc/51/08/34/526510834.db2.gz QOLIGMGGCCDCOI-GOTSBHOMSA-N 0 0 478.806 8.464 50 30 JKEARN N#Cc1c(=N)n2c(cc1-c1ccc(-c3ccc(Cl)c(Cl)c3)o1)-c1cc3c(cc1CC2)OCO3 ZINC000013575224 526516756 /nfs/dbraw/zinc/51/67/56/526516756.db2.gz GFKFWYWHTIDMJL-UHFFFAOYSA-N 0 0 476.319 6.025 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCc1ccc(Cl)cc1Cl ZINC000016730601 526517642 /nfs/dbraw/zinc/51/76/42/526517642.db2.gz FKKUAQDUECHKPG-UHFFFAOYSA-N 0 0 457.279 7.377 50 30 JKEARN N#Cc1c(COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cn2ccccc12 ZINC000014857756 526518047 /nfs/dbraw/zinc/51/80/47/526518047.db2.gz IBJHFIIBXRZYKP-QHCPKHFHSA-N 0 0 457.917 5.069 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1ccc(OCc2ccccc2)cc1 ZINC000019848313 526528344 /nfs/dbraw/zinc/52/83/44/526528344.db2.gz PMLWJVOBBLHEAL-UHFFFAOYSA-N 0 0 494.551 5.767 50 30 JKEARN N#Cc1c(NC(=O)COc2ccccc2)n(Cc2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000009425606 526529026 /nfs/dbraw/zinc/52/90/26/526529026.db2.gz PPYYJUQCYNOBMR-UHFFFAOYSA-N 0 0 483.571 6.760 50 30 JKEARN N#Cc1c(NC(=O)c2cccc(COc3cccc(Br)c3)c2)sc2c1CCCC2 ZINC000002792626 526529639 /nfs/dbraw/zinc/52/96/39/526529639.db2.gz ZGRQNQRWFDNZEN-UHFFFAOYSA-N 0 0 467.388 6.092 50 30 JKEARN N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1-c1cccs1)CCCC2 ZINC000002031377 526530439 /nfs/dbraw/zinc/53/04/39/526530439.db2.gz APAXMUQZKWVEEL-UHFFFAOYSA-N 0 0 458.564 5.642 50 30 JKEARN N#Cc1c2c(sc1/N=C/c1ccc(/C=N/c3sc4c(c3C#N)CCCC4)cc1)CCCC2 ZINC000009434854 526531764 /nfs/dbraw/zinc/53/17/64/526531764.db2.gz CELKOLVLXPWYKI-CMNXJCJSSA-N 0 0 454.624 6.812 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3c(F)cccc3Cl)C3=C1CCCC3=O)CCCCCC2 ZINC000012428379 526532073 /nfs/dbraw/zinc/53/20/73/526532073.db2.gz DSXDNORUXCGWQJ-MRXNPFEDSA-N 0 0 483.008 6.599 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3c(F)cccc3Cl)C3=C1CCCC3=O)CCCCC2 ZINC000001430166 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GEJMEGJJPOMPMR-XRHLQHRESA-N 0 0 465.509 6.479 50 30 JKEARN O=C(Nc1ccccc1Cl)[C@H]1CC(=O)N(CCc2ccccc2F)/C(=N/c2ccc(F)cc2)S1 ZINC000012375484 527416693 /nfs/dbraw/zinc/41/66/93/527416693.db2.gz PJZYDUUNGJMRSD-YRUIYKTESA-N 0 0 499.970 5.821 50 30 JKEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 ZINC000009459428 527429914 /nfs/dbraw/zinc/42/99/14/527429914.db2.gz SZIYIDLJQVZKAY-AMVVHIIESA-N 0 0 479.931 5.436 50 30 JKEARN O=C(N(c1ccccc1)c1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033353748 527434351 /nfs/dbraw/zinc/43/43/51/527434351.db2.gz NNNMOQWMCSEOIY-AWEZNQCLSA-N 0 0 481.261 6.386 50 30 JKEARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1)C(F)(F)F ZINC000009041061 527449085 /nfs/dbraw/zinc/44/90/85/527449085.db2.gz WEYSXVKKUBNLON-IQMFZBJNSA-N 0 0 497.429 5.651 50 30 JKEARN O=c1c2c(nc(NN=Cc3ccccc3)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1 ZINC000009144859 527456333 /nfs/dbraw/zinc/45/63/33/527456333.db2.gz LMNNAEDMVYPHBJ-GZZLJNBRSA-N 0 0 488.635 6.357 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccccc1F ZINC000018197073 527456449 /nfs/dbraw/zinc/45/64/49/527456449.db2.gz LQLZYLRYFMFIQM-NYHFZMIOSA-N 0 0 457.530 5.324 50 30 JKEARN O=C(NC(=Nc1nc2ccccc2s1)NC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 ZINC000002297369 527458515 /nfs/dbraw/zinc/45/85/15/527458515.db2.gz WOCIEQOJTHUIGI-UHFFFAOYSA-N 0 0 499.383 6.234 50 30 JKEARN O=C(NC1CCCCC1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000009264382 527513488 /nfs/dbraw/zinc/51/34/88/527513488.db2.gz CWOAFZZHSOOWRV-MYUZEXMDSA-N 0 0 471.557 6.289 50 30 JKEARN O=C(NC1CCCCC1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264286 527513763 /nfs/dbraw/zinc/51/37/63/527513763.db2.gz YYHCMWNXOURPBK-ONOMSOESSA-N 0 0 481.596 6.696 50 30 JKEARN O=C(NC1CCCCC1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000009264384 527514346 /nfs/dbraw/zinc/51/43/46/527514346.db2.gz CWOAFZZHSOOWRV-XRHLQHRESA-N 0 0 471.557 6.289 50 30 JKEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196220 527523225 /nfs/dbraw/zinc/52/32/25/527523225.db2.gz ORADHSBJPVUNJN-BCHFMIIMSA-N 0 0 486.040 7.162 50 30 JKEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000018199340 527523572 /nfs/dbraw/zinc/52/35/72/527523572.db2.gz BGAOENQCYHNCGA-JOCHJYFZSA-N 0 0 466.354 5.955 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1\CCC/C(=C/c2c(C)nn(-c3ccccc3)c2C)C1=O ZINC000033249021 527537356 /nfs/dbraw/zinc/53/73/56/527537356.db2.gz XRYIVTXKTASVRC-GJEUYDLNSA-N 0 0 462.597 6.512 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000009485973 527553529 /nfs/dbraw/zinc/55/35/29/527553529.db2.gz FKVFGGGBQKUIDC-UZTOHYMASA-N 0 0 479.536 5.256 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000009485972 527553572 /nfs/dbraw/zinc/55/35/72/527553572.db2.gz FKVFGGGBQKUIDC-WINIVTDRSA-N 0 0 479.536 5.256 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008636926 527553577 /nfs/dbraw/zinc/55/35/77/527553577.db2.gz UFNATATZXHKNGV-GDLZYMKVSA-N 0 0 489.619 6.960 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 ZINC000009053589 527553804 /nfs/dbraw/zinc/55/38/04/527553804.db2.gz FMQSUVLCHALOFP-DCFHFQCYSA-N 0 0 463.537 5.550 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000012349228 527554189 /nfs/dbraw/zinc/55/41/89/527554189.db2.gz AXPLSTWCYNFTLE-BVZFJXPGSA-N 0 0 472.013 6.854 50 30 JKEARN O=C(C=C(CC(=O)c1ccc(Br)cc1)c1ccccc1)c1ccc(Br)cc1 ZINC000008648636 527592268 /nfs/dbraw/zinc/59/22/68/527592268.db2.gz PYFPPULKJPOTNX-XMHGGMMESA-N 0 0 484.187 6.751 50 30 JKEARN O=C(C=C(CC(=O)c1ccc(Br)cc1)c1ccccc1)c1ccc(Br)cc1 ZINC000012367652 527593144 /nfs/dbraw/zinc/59/31/44/527593144.db2.gz PYFPPULKJPOTNX-RGEXLXHISA-N 0 0 484.187 6.751 50 30 JKEARN O=C(/C=C/Sc1nc2cc(Cl)ccc2s1)c1ccc(I)cc1 ZINC000003120675 527599529 /nfs/dbraw/zinc/59/95/29/527599529.db2.gz ZOMWXAAURCMCDX-BQYQJAHWSA-N 0 0 457.745 6.043 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(NC(=O)c2ccco2)cc1 ZINC000016319987 527604171 /nfs/dbraw/zinc/60/41/71/527604171.db2.gz ZZURVYXMQKDBBD-DHZHZOJOSA-N 0 0 462.845 6.250 50 30 JKEARN O=C(/C=C/c1ccc(Cl)cc1Cl)c1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1 ZINC000016975982 527608151 /nfs/dbraw/zinc/60/81/51/527608151.db2.gz NXEJLBKKWTUUCU-YRNVUSSQSA-N 0 0 454.740 7.051 50 30 JKEARN O=C(/C=C/c1ccc(Cl)cc1Cl)c1cc(Br)ccc1OC(=O)N1CCOCC1 ZINC000009272688 527608213 /nfs/dbraw/zinc/60/82/13/527608213.db2.gz JJVOAGOAXHIURB-GORDUTHDSA-N 0 0 485.161 5.483 50 30 JKEARN O=C(/C=C/c1ccc(F)cc1)c1cc(Br)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000011867669 527610342 /nfs/dbraw/zinc/61/03/42/527610342.db2.gz WTMHFQIIPOSCBJ-UXBLZVDNSA-N 0 0 470.250 5.612 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1ccc(C(C)C)cc1 ZINC000032973609 527623623 /nfs/dbraw/zinc/62/36/23/527623623.db2.gz UUPJBXQWHAGCFR-UHFFFAOYSA-N 0 0 452.002 5.254 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1=C(O)C=Cc1ccccc1 ZINC000009477506 527630207 /nfs/dbraw/zinc/63/02/07/527630207.db2.gz CHRGKAPEURNTEW-VTJDKEBTSA-N 0 0 467.418 6.027 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)C1=C(O)C=Cc1ccccc1 ZINC000009271881 527630256 /nfs/dbraw/zinc/63/02/56/527630256.db2.gz TWMDCZUVCJVBEX-PZVJUEDKSA-N 0 0 483.873 6.541 50 30 JKEARN O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(Br)cc2)C1=C(O)C=Cc1ccccc1 ZINC000009380109 527631004 /nfs/dbraw/zinc/63/10/04/527631004.db2.gz TUTYXHSZWPCUBQ-UUFSLDAJSA-N 0 0 460.327 5.632 50 30 JKEARN O=C(/C=C1/S/C(=N/Cc2cccs2)N(Cc2cccs2)C1=O)Nc1ccc(F)cc1 ZINC000009892267 527651803 /nfs/dbraw/zinc/65/18/03/527651803.db2.gz LSCRSDANVXZBRR-NWJIYFRJSA-N 0 0 457.577 5.103 50 30 JKEARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1 ZINC000033400978 527655649 /nfs/dbraw/zinc/65/56/49/527655649.db2.gz AVFBAAFKJKLQSQ-UTCJRWHESA-N 0 0 496.335 5.467 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C(O)C=Cc1ccccc1 ZINC000033055312 527658303 /nfs/dbraw/zinc/65/83/03/527658303.db2.gz XTRWDAGZJMWUSW-DSTYWPJMSA-N 0 0 467.418 6.027 50 30 JKEARN O=C(/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1)c1ccccc1 ZINC000002225554 527661841 /nfs/dbraw/zinc/66/18/41/527661841.db2.gz KXHSBZYYINRIJD-BUXPZJOUSA-N 0 0 453.350 6.311 50 30 JKEARN FC(F)(F)c1cccc(NC2=NC(=S)N(c3ccc(Br)cc3)C23CCCCC3)c1 ZINC000003090106 527685029 /nfs/dbraw/zinc/68/50/29/527685029.db2.gz FBOSWHIRLTWUKC-UHFFFAOYSA-N 0 0 482.369 6.596 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102368614 534968865 /nfs/dbraw/zinc/96/88/65/534968865.db2.gz FNLKDPZNCUQNIC-HOGKFDNTSA-N 0 0 476.598 5.854 50 30 JKEARN CCCCCCCC(=O)c1ccc(OCC(=O)Nc2cccc(I)c2)cc1 ZINC000102800953 534981669 /nfs/dbraw/zinc/98/16/69/534981669.db2.gz QQGLMUCDTLZCRT-UHFFFAOYSA-N 0 0 479.358 5.852 50 30 JKEARN CCCCCCCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1-c1cc(Cl)ccc1Cl ZINC000102993444 534981931 /nfs/dbraw/zinc/98/19/31/534981931.db2.gz YCPHORLZLPLQKH-UHFFFAOYSA-N 0 0 464.824 7.799 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000095810860 534983419 /nfs/dbraw/zinc/98/34/19/534983419.db2.gz QMCYGEZZBJNRHE-UHFFFAOYSA-N 0 0 472.651 6.337 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(C=NNc2ccccc2)cc1OC ZINC000102313426 534983439 /nfs/dbraw/zinc/98/34/39/534983439.db2.gz DZIYBPPDAZQKBR-GKPLWNPISA-N 0 0 466.710 9.001 50 30 JKEARN CCCCCCCCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(Cl)cc1 ZINC000103124577 534985911 /nfs/dbraw/zinc/98/59/11/534985911.db2.gz FQRNKTGNVMMQJH-UHFFFAOYSA-N 0 0 485.097 7.307 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 ZINC000102690376 534986184 /nfs/dbraw/zinc/98/61/84/534986184.db2.gz QELJYEBQQVCLCM-XLJNKUFUSA-N 0 0 498.667 8.067 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000102678312 534986481 /nfs/dbraw/zinc/98/64/81/534986481.db2.gz DSYJVVFIHVOASW-BVRKHOPBSA-N 0 0 484.640 7.677 50 30 JKEARN CCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000103017310 534987589 /nfs/dbraw/zinc/98/75/89/534987589.db2.gz FKRVUFSYZFXXLI-AREMUKBSSA-N 0 0 463.662 7.849 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@H](C(=O)OC)c3ccc(OC)cc3)C2)cc1 ZINC000103016968 534988027 /nfs/dbraw/zinc/98/80/27/534988027.db2.gz QVTTUCDVTTWMGV-CLCZQPDDSA-N 0 0 479.617 5.676 50 30 JKEARN CCCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000102687621 534988162 /nfs/dbraw/zinc/98/81/62/534988162.db2.gz PHWUFZGNULTRPU-OFSOJUDTSA-N 0 0 470.613 7.287 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102577507 535093033 /nfs/dbraw/zinc/09/30/33/535093033.db2.gz YDPAJLCQFIJSRQ-NXLSWJSLSA-N 0 0 460.530 5.487 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102881950 535122120 /nfs/dbraw/zinc/12/21/20/535122120.db2.gz VPRLHVMPHKBKBD-CVCLFZMUSA-N 0 0 453.966 5.238 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102878981 535284159 /nfs/dbraw/zinc/28/41/59/535284159.db2.gz AAWQICWMNRBFHK-LODGOHBISA-N 0 0 497.591 5.463 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102562694 535284175 /nfs/dbraw/zinc/28/41/75/535284175.db2.gz KPWNVBQKCNZPAV-IUKMQXEJSA-N 0 0 468.509 5.551 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102643172 535327360 /nfs/dbraw/zinc/32/73/60/535327360.db2.gz ARMNLCNGJIXLCO-LODGOHBISA-N 0 0 497.591 5.811 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102770908 535373714 /nfs/dbraw/zinc/37/37/14/535373714.db2.gz AFNGIQRNZACZSV-YREDKMEYSA-N 0 0 481.592 5.798 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102882193 535373759 /nfs/dbraw/zinc/37/37/59/535373759.db2.gz VHLJQSVLTABINS-ZHHPLPSFSA-N 0 0 490.531 6.324 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102679423 535373800 /nfs/dbraw/zinc/37/38/00/535373800.db2.gz CJNVVCCGQFGFCD-IXBTYZTBSA-N 0 0 460.555 5.216 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102502455 535373809 /nfs/dbraw/zinc/37/38/09/535373809.db2.gz MOOHCOVKBZLQSF-ZHHPLPSFSA-N 0 0 472.541 6.185 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102522427 535442006 /nfs/dbraw/zinc/44/20/06/535442006.db2.gz ZWUJYXOLBSSECP-HOGKFDNTSA-N 0 0 474.538 5.531 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000102873929 535442598 /nfs/dbraw/zinc/44/25/98/535442598.db2.gz DKRHQVNBEMSQAC-ZHHPLPSFSA-N 0 0 486.549 5.330 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102522438 535443262 /nfs/dbraw/zinc/44/32/62/535443262.db2.gz ZWUJYXOLBSSECP-MOBKVPTQSA-N 0 0 474.538 5.531 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000102706772 535828054 /nfs/dbraw/zinc/82/80/54/535828054.db2.gz NXEPMSPUUNCPCC-ZHHPLPSFSA-N 0 0 472.541 5.933 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102707239 535828084 /nfs/dbraw/zinc/82/80/84/535828084.db2.gz FEAYJAYXXUCPJA-ZHHPLPSFSA-N 0 0 488.996 6.447 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102691160 535828449 /nfs/dbraw/zinc/82/84/49/535828449.db2.gz BVUZZZNRBMFUPB-MOBKVPTQSA-N 0 0 458.539 5.695 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102709446 535828711 /nfs/dbraw/zinc/82/87/11/535828711.db2.gz BGUUMKPXOOWAPM-CJJGVWJISA-N 0 0 496.632 6.917 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102692456 535828892 /nfs/dbraw/zinc/82/88/92/535828892.db2.gz VMJNQVMOGDUMAX-NXLSWJSLSA-N 0 0 484.577 5.802 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102725634 535829531 /nfs/dbraw/zinc/82/95/31/535829531.db2.gz UZAUSVIBPLAPFB-AYWGPLOBSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000102713314 535829771 /nfs/dbraw/zinc/82/97/71/535829771.db2.gz DBTBOAMDGLHNMF-ZHHPLPSFSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000102720026 535829857 /nfs/dbraw/zinc/82/98/57/535829857.db2.gz NJMNVSIBDMZZFL-HOGKFDNTSA-N 0 0 474.969 6.138 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3cccs3)sc2c1 ZINC000102714654 535830039 /nfs/dbraw/zinc/83/00/39/535830039.db2.gz BHQRIFQUIKTHRC-MRJHHRETSA-N 0 0 476.579 5.555 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3cccs3)sc2c1 ZINC000102727282 535830768 /nfs/dbraw/zinc/83/07/68/535830768.db2.gz XMQMSIWTDCFIER-YDJIHCHBSA-N 0 0 480.998 6.200 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102711381 535830928 /nfs/dbraw/zinc/83/09/28/535830928.db2.gz LNXPQOUNOGRGSX-MOBKVPTQSA-N 0 0 485.521 5.393 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102704737 535831339 /nfs/dbraw/zinc/83/13/39/535831339.db2.gz CUSDKEVISUZJIW-MRJHHRETSA-N 0 0 476.579 5.555 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102704209 535831658 /nfs/dbraw/zinc/83/16/58/535831658.db2.gz QITAIJQGJFUCOZ-MRJHHRETSA-N 0 0 476.579 5.555 50 30 JKEARN CN=C(Nc1ccc(Cl)c(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000096487392 536304170 /nfs/dbraw/zinc/30/41/70/536304170.db2.gz QJAZBPWKQJYDGG-HNNXBMFYSA-N 0 0 476.307 5.284 50 30 JKEARN COc1ccc(-c2csc(-c3c(O)cn(N=Cc4ccc(Cl)cc4Cl)c3N)n2)cc1 ZINC000102733939 536498049 /nfs/dbraw/zinc/49/80/49/536498049.db2.gz XPGRYCOKWWHFJV-HVGHSNPJSA-N 0 0 459.358 5.722 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccs1 ZINC000102713499 536539158 /nfs/dbraw/zinc/53/91/58/536539158.db2.gz ZZUHVWKGPHOVKA-SBXHHDGASA-N 0 0 477.582 5.094 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102712866 536539810 /nfs/dbraw/zinc/53/98/10/536539810.db2.gz DHBVQPDZSZBXQW-CZNAVJSXSA-N 0 0 493.644 5.786 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(F)cc1 ZINC000102706977 536539902 /nfs/dbraw/zinc/53/99/02/536539902.db2.gz PTRUXWWOGFVZKI-CJJGVWJISA-N 0 0 489.543 5.171 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102927214 536568590 /nfs/dbraw/zinc/56/85/90/536568590.db2.gz TZBMFUGSWITDRK-IUKMQXEJSA-N 0 0 498.604 6.363 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000102489182 536568613 /nfs/dbraw/zinc/56/86/13/536568613.db2.gz FKVXDJBKHOGNSU-MOBKVPTQSA-N 0 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COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)o2)c1 ZINC000102715667 537073772 /nfs/dbraw/zinc/07/37/72/537073772.db2.gz CQPLXSAAUZYDED-IAMBOQNYSA-N 0 0 474.538 5.449 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)c1 ZINC000102546540 537073966 /nfs/dbraw/zinc/07/39/66/537073966.db2.gz DXOVPMZAXLWGMS-COUQNMRISA-N 0 0 488.540 5.687 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2)c1 ZINC000102702854 537074075 /nfs/dbraw/zinc/07/40/75/537074075.db2.gz RINVAGNLWMZZJL-BUANBSPESA-N 0 0 470.550 5.548 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)c1 ZINC000102546546 537074124 /nfs/dbraw/zinc/07/41/24/537074124.db2.gz DXOVPMZAXLWGMS-BUANBSPESA-N 0 0 488.540 5.687 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)c1 ZINC000102706623 537074297 /nfs/dbraw/zinc/07/42/97/537074297.db2.gz MPRFGIBGIZNQNS-AYWGPLOBSA-N 0 0 470.550 5.548 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000000623260 553712313 /nfs/dbraw/zinc/71/23/13/553712313.db2.gz PJYTXSDQIZLVCA-LJQANCHMSA-N 0 0 452.963 5.877 50 30 JKEARN NC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccccc1 ZINC000000623084 553712332 /nfs/dbraw/zinc/71/23/32/553712332.db2.gz MFPOKDQQXADEPS-HSZRJFAPSA-N 0 0 455.945 5.399 50 30 JKEARN COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc4c(c3)OCO4)c(C(=O)c3cccs3)n1CC2 ZINC000000624402 553713171 /nfs/dbraw/zinc/71/31/71/553713171.db2.gz NOQQURDIBYGMKS-UHFFFAOYSA-N 0 0 484.533 5.288 50 30 JKEARN COc1ccc([C@@H](CC(=O)c2c(Cl)cccc2Cl)[C@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624435 553713177 /nfs/dbraw/zinc/71/31/77/553713177.db2.gz YSCNOEHPPFJGOZ-MSOLQXFVSA-N 0 0 489.399 5.519 50 30 JKEARN COc1ccc(C(=O)C[C@@H](c2ccc(OC)cc2)[C@@H](C#N)c2ccc(Br)cc2)cc1 ZINC000000624481 553713385 /nfs/dbraw/zinc/71/33/85/553713385.db2.gz XAVSKTZZLNLNQK-ZEQRLZLVSA-N 0 0 464.359 6.130 50 30 JKEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000000625531 553713911 /nfs/dbraw/zinc/71/39/11/553713911.db2.gz CKOPUXVHYFQLAI-RUZDIDTESA-N 0 0 473.525 5.194 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000000626713 553714621 /nfs/dbraw/zinc/71/46/21/553714621.db2.gz GSNRIYLLXHAPJC-XMMPIXPASA-N 0 0 483.605 5.192 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000000626508 553714685 /nfs/dbraw/zinc/71/46/85/553714685.db2.gz PNRMPTPJCDZIMO-DEOSSOPVSA-N 0 0 456.929 5.642 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000626545 553714707 /nfs/dbraw/zinc/71/47/07/553714707.db2.gz PVBQYJBLJMPSAY-HSZRJFAPSA-N 0 0 480.402 5.797 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 ZINC000000627304 553714919 /nfs/dbraw/zinc/71/49/19/553714919.db2.gz ANIDANUJLDRAQI-SANMLTNESA-N 0 0 459.586 5.741 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1 ZINC000000627516 553715245 /nfs/dbraw/zinc/71/52/45/553715245.db2.gz HWWSRAACQZSGDW-VWLOTQADSA-N 0 0 461.558 5.051 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC ZINC000000629331 553716647 /nfs/dbraw/zinc/71/66/47/553716647.db2.gz WPTFVXPMUQKZKS-MZNJEOGPSA-N 0 0 451.950 5.273 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1 ZINC000000630742 553717498 /nfs/dbraw/zinc/71/74/98/553717498.db2.gz JKVBIGNBJCPDMO-QYBDOPJKSA-N 0 0 475.386 6.437 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1 ZINC000000630738 553717501 /nfs/dbraw/zinc/71/75/01/553717501.db2.gz JKVBIGNBJCPDMO-WXTAPIANSA-N 0 0 475.386 6.437 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1 ZINC000000630745 553717553 /nfs/dbraw/zinc/71/75/53/553717553.db2.gz JKVBIGNBJCPDMO-DWXRJYCRSA-N 0 0 475.386 6.437 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000000634271 553720122 /nfs/dbraw/zinc/72/01/22/553720122.db2.gz SAHYXKASBJHHLF-NRFANRHFSA-N 0 0 463.559 5.152 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(OC)cc2)cc1 ZINC000000636751 553721263 /nfs/dbraw/zinc/72/12/63/553721263.db2.gz VNVAHZMQMFHJBR-VWLOTQADSA-N 0 0 461.558 5.051 50 30 JKEARN N#Cc1ccc(OC(=O)Nc2c(Br)cc(Br)cc2Br)cc1 ZINC000000641007 553723752 /nfs/dbraw/zinc/72/37/52/553723752.db2.gz LSHRLVCUNCOMMQ-UHFFFAOYSA-N 0 0 474.934 5.457 50 30 JKEARN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)cc1 ZINC000000646961 553727980 /nfs/dbraw/zinc/72/79/80/553727980.db2.gz FFDRPRRMEJZJHW-SJLPKXTDSA-N 0 0 480.277 5.974 50 30 JKEARN O=C1CCCC2=C1c1c(ccc3ccccc31)N[C@@H]2c1ccccc1I ZINC000000647110 553728243 /nfs/dbraw/zinc/72/82/43/553728243.db2.gz IPOVLDVMIIJSKZ-HSZRJFAPSA-N 0 0 451.307 6.118 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 ZINC000000647834 553728772 /nfs/dbraw/zinc/72/87/72/553728772.db2.gz JLSXIJFQNGJGJR-XMMPIXPASA-N 0 0 472.006 5.820 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(F)c2)cc1OC ZINC000000648478 553729440 /nfs/dbraw/zinc/72/94/40/553729440.db2.gz ZPYJLMNAURGBIH-HRFSGMKKSA-N 0 0 493.575 5.404 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(F)cc2)cc1OC ZINC000000648462 553729502 /nfs/dbraw/zinc/72/95/02/553729502.db2.gz KQPAHAVSQAUQBR-HRFSGMKKSA-N 0 0 493.575 5.404 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(F)cc2)cc1OC ZINC000000648465 553729547 /nfs/dbraw/zinc/72/95/47/553729547.db2.gz KQPAHAVSQAUQBR-CCLHPLFOSA-N 0 0 493.575 5.404 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000000648650 553729684 /nfs/dbraw/zinc/72/96/84/553729684.db2.gz ZGRBULHHCNBERK-MHZLTWQESA-N 0 0 489.612 5.750 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000000648741 553729704 /nfs/dbraw/zinc/72/97/04/553729704.db2.gz NWJKNAGMCLZAGU-SANMLTNESA-N 0 0 461.558 5.114 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)s1 ZINC000000650612 553731701 /nfs/dbraw/zinc/73/17/01/553731701.db2.gz KBMGVPQKQXWVMV-VWLOTQADSA-N 0 0 486.033 6.128 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 ZINC000000651677 553733112 /nfs/dbraw/zinc/73/31/12/553733112.db2.gz OTPOSBILVPHWGM-RKNYENMMSA-N 0 0 495.398 6.219 50 30 JKEARN CC(C)(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C1/c2cc(Br)ccc2NC1=O ZINC000000653274 553733952 /nfs/dbraw/zinc/73/39/52/553733952.db2.gz IUHHXVQYFVYXEL-VFCFBJKWSA-N 0 0 463.379 5.710 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000000654780 553735302 /nfs/dbraw/zinc/73/53/02/553735302.db2.gz UIOMBLOSNYYXML-DEOSSOPVSA-N 0 0 494.519 5.090 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000654610 553735315 /nfs/dbraw/zinc/73/53/15/553735315.db2.gz HZFCNLBMSULBAM-HRFSGMKKSA-N 0 0 453.498 5.515 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1nc(-c1ccccc1)cc3C(F)(F)F)CCCC2 ZINC000000662846 553740253 /nfs/dbraw/zinc/74/02/53/553740253.db2.gz XYQYUBYHLSIUDL-UHFFFAOYSA-N 0 0 467.476 5.479 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3ccc(OC)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000000663182 553740278 /nfs/dbraw/zinc/74/02/78/553740278.db2.gz ZKZLVXJWYPNAOH-OCSSWDANSA-N 0 0 468.509 6.270 50 30 JKEARN COc1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3cccs3)c2C#N)c1 ZINC000000662300 553740300 /nfs/dbraw/zinc/74/03/00/553740300.db2.gz LJGCXOYQCMQHBD-UHFFFAOYSA-N 0 0 457.580 6.088 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)on3)c2C#N)cc1 ZINC000000663432 553740473 /nfs/dbraw/zinc/74/04/73/553740473.db2.gz YBGIPSPZNZOEII-UHFFFAOYSA-N 0 0 456.527 5.323 50 30 JKEARN Cc1coc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)C[C@@H](c2ccccc2)CC3)n1 ZINC000000663914 553740795 /nfs/dbraw/zinc/74/07/95/553740795.db2.gz WJARYPXHMIRDIZ-HNNXBMFYSA-N 0 0 472.492 5.272 50 30 JKEARN CC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3nccs3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663947 553740865 /nfs/dbraw/zinc/74/08/65/553740865.db2.gz BSAUEUBMGBHFES-LLVKDONJSA-N 0 0 454.543 5.310 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000000666810 553742915 /nfs/dbraw/zinc/74/29/15/553742915.db2.gz WMCWEIZXPFARRB-XMMPIXPASA-N 0 0 465.977 5.696 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000667809 553743680 /nfs/dbraw/zinc/74/36/80/553743680.db2.gz UZNAHPWJLHCHIH-UHFFFAOYSA-N 0 0 489.406 5.954 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000668734 553743840 /nfs/dbraw/zinc/74/38/40/553743840.db2.gz UTEZSLHVARXJLZ-PMERELPUSA-N 0 0 480.608 6.819 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(F)cc2)cc1 ZINC000000669490 553744380 /nfs/dbraw/zinc/74/43/80/553744380.db2.gz MLOOVUVNIKTYNO-UHFFFAOYSA-N 0 0 474.572 6.805 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)C[C@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(=O)CC ZINC000000672269 553745879 /nfs/dbraw/zinc/74/58/79/553745879.db2.gz JAIHIIJDCNIEES-ROTAYESASA-N 0 0 496.607 6.405 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000674288 553747777 /nfs/dbraw/zinc/74/77/77/553747777.db2.gz HRQIFKIVRMXYFZ-DYESRHJHSA-N 0 0 463.496 5.032 50 30 biogenic JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc2ccccc21 ZINC000000676472 553750132 /nfs/dbraw/zinc/75/01/32/553750132.db2.gz AKFGFBZQCNLRST-PBBNMVCDSA-N 0 0 497.591 5.782 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 ZINC000000678974 553752270 /nfs/dbraw/zinc/75/22/70/553752270.db2.gz FOORBQMDFHFEIA-CJAUYULYSA-N 0 0 481.976 5.282 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)cc(Cl)c1OC ZINC000000679061 553752313 /nfs/dbraw/zinc/75/23/13/553752313.db2.gz MOEDGTHGDZNNCB-UHFFFAOYSA-N 0 0 477.988 6.284 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(SC)cc1 ZINC000000679211 553752492 /nfs/dbraw/zinc/75/24/92/553752492.db2.gz HRYYTBSBUBDMRZ-NIYFSFCBSA-N 0 0 493.625 5.350 50 30 JKEARN CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000000682672 553754625 /nfs/dbraw/zinc/75/46/25/553754625.db2.gz UHMQJZKDWLEYDG-JOCHJYFZSA-N 0 0 457.496 5.458 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c(Br)cc1O ZINC000000689059 553758674 /nfs/dbraw/zinc/75/86/74/553758674.db2.gz YBSTUJMYEYBYPQ-UHFFFAOYSA-N 0 0 474.395 5.137 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1 ZINC000000689412 553758795 /nfs/dbraw/zinc/75/87/95/553758795.db2.gz BXCISXLHYJJQOI-UHFFFAOYSA-N 0 0 457.477 5.687 50 30 aggregator JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)=C(C)NC2=C1C(=O)CCC2 ZINC000000689636 553758813 /nfs/dbraw/zinc/75/88/13/553758813.db2.gz STRWGZAOMREOPD-QFIPXVFZSA-N 0 0 490.909 5.974 50 30 JKEARN CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000000690585 553758825 /nfs/dbraw/zinc/75/88/25/553758825.db2.gz HEEVBMIOUFQNJI-SANMLTNESA-N 0 0 486.518 6.364 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000690624 553758831 /nfs/dbraw/zinc/75/88/31/553758831.db2.gz SDTADRFGPVUFCS-FNZWTVRRSA-N 0 0 453.517 5.221 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000690509 553758877 /nfs/dbraw/zinc/75/88/77/553758877.db2.gz PKKHMCPDQSLQQU-MNNSJKJDSA-N 0 0 495.598 5.892 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1 ZINC000000694506 553759953 /nfs/dbraw/zinc/75/99/53/553759953.db2.gz LLCZEDBPVPRULD-MUUNZHRXSA-N 0 0 454.570 6.496 50 30 JKEARN Cc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000702473 553761121 /nfs/dbraw/zinc/76/11/21/553761121.db2.gz KFXBVQBCCBLIOY-NRFANRHFSA-N 0 0 475.589 5.710 50 30 JKEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000000702393 553761139 /nfs/dbraw/zinc/76/11/39/553761139.db2.gz GQHJGGQPFAFVLG-QHCPKHFHSA-N 0 0 498.560 5.483 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(CC)CC)cc2)cc1 ZINC000000702693 553761345 /nfs/dbraw/zinc/76/13/45/553761345.db2.gz YBGFXLLKJPCPOA-VWLOTQADSA-N 0 0 474.557 5.303 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000000702980 553761672 /nfs/dbraw/zinc/76/16/72/553761672.db2.gz HOEXVFWGECCMIG-RUZDIDTESA-N 0 0 469.541 5.421 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000000702736 553761745 /nfs/dbraw/zinc/76/17/45/553761745.db2.gz GUXDWSTZCNJUBK-OAQYLSRUSA-N 0 0 472.324 5.764 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000000702988 553762113 /nfs/dbraw/zinc/76/21/13/553762113.db2.gz WLIFZJKHEORVAK-XMMPIXPASA-N 0 0 455.510 6.102 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000000703122 553762117 /nfs/dbraw/zinc/76/21/17/553762117.db2.gz CJTCDVQWFUSPHO-DEOSSOPVSA-N 0 0 480.545 6.442 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000000703167 553762376 /nfs/dbraw/zinc/76/23/76/553762376.db2.gz RWWILOJBMLJPCW-DWXRJYCRSA-N 0 0 482.580 5.481 50 30 JKEARN CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000000703361 553762413 /nfs/dbraw/zinc/76/24/13/553762413.db2.gz UZMWQHLQKOTGAG-RUZDIDTESA-N 0 0 474.532 5.424 50 30 JKEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)no1 ZINC000000707848 553764639 /nfs/dbraw/zinc/76/46/39/553764639.db2.gz ALTIOUFWZINGLC-FQEVSTJZSA-N 0 0 481.346 5.518 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000708152 553764908 /nfs/dbraw/zinc/76/49/08/553764908.db2.gz ROJJNUYQKWGMMC-HFJWLAOPSA-N 0 0 493.987 5.630 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000708153 553764912 /nfs/dbraw/zinc/76/49/12/553764912.db2.gz ROJJNUYQKWGMMC-QYBDOPJKSA-N 0 0 493.987 5.630 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000708143 553764965 /nfs/dbraw/zinc/76/49/65/553764965.db2.gz VDONTKQMPPHCMR-NEKDWFFYSA-N 0 0 467.540 5.931 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000000709411 553765421 /nfs/dbraw/zinc/76/54/21/553765421.db2.gz MMMVLXUCHWWCIQ-XGCWNURASA-N 0 0 490.987 6.432 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000000709413 553765441 /nfs/dbraw/zinc/76/54/41/553765441.db2.gz MMMVLXUCHWWCIQ-CBZJRKILSA-N 0 0 490.987 6.432 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC(C)C)cc1OC ZINC000000709699 553765633 /nfs/dbraw/zinc/76/56/33/553765633.db2.gz NAJZQLGAXXCHNT-WRGVRERRSA-N 0 0 484.596 6.471 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000000709654 553765672 /nfs/dbraw/zinc/76/56/72/553765672.db2.gz YMAJUKANSKHNKD-UHFFFAOYSA-N 0 0 496.539 6.493 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC)cc1OC ZINC000000709676 553765678 /nfs/dbraw/zinc/76/56/78/553765678.db2.gz FXENSCIJOFHWHY-JMQGSBJISA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2C(F)(F)F)cc1OC ZINC000000709743 553765916 /nfs/dbraw/zinc/76/59/16/553765916.db2.gz XARIKKKVMUHCHJ-CRYYWNKWSA-N 0 0 494.513 6.702 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000000710474 553766204 /nfs/dbraw/zinc/76/62/04/553766204.db2.gz OYNKIOHSCFSAEM-JIDDHEAESA-N 0 0 487.581 5.024 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000000710568 553766356 /nfs/dbraw/zinc/76/63/56/553766356.db2.gz YYCPKEYMUVSLEI-HSZRJFAPSA-N 0 0 466.375 5.203 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2 ZINC000000710642 553766369 /nfs/dbraw/zinc/76/63/69/553766369.db2.gz INSVBKASFRTAHE-NSYGIPOTSA-N 0 0 463.350 6.568 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(I)o1 ZINC000000712193 553767056 /nfs/dbraw/zinc/76/70/56/553767056.db2.gz NELXDCDMNRFPRC-JOCHJYFZSA-N 0 0 469.322 6.347 50 30 JKEARN COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Br)cc3)o2)ccc1O ZINC000000712426 553767260 /nfs/dbraw/zinc/76/72/60/553767260.db2.gz XOKJBDOTEZQGJI-JFLMPSFJSA-N 0 0 488.341 6.489 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)OC(C)C ZINC000000713179 553767436 /nfs/dbraw/zinc/76/74/36/553767436.db2.gz CODCKESUIGATJX-UHFFFAOYSA-N 0 0 496.600 5.426 50 30 JKEARN Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3C)n2)cc1 ZINC000000715958 553768607 /nfs/dbraw/zinc/76/86/07/553768607.db2.gz BCMXWMDZHGKAHK-UHFFFAOYSA-N 0 0 453.567 6.536 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000000716174 553768751 /nfs/dbraw/zinc/76/87/51/553768751.db2.gz BEBMLLNZJUDSIT-VWLOTQADSA-N 0 0 496.003 5.705 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 ZINC000000716143 553768773 /nfs/dbraw/zinc/76/87/73/553768773.db2.gz DJKBURUNKHLPES-VWLOTQADSA-N 0 0 479.548 5.190 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000000717365 553769383 /nfs/dbraw/zinc/76/93/83/553769383.db2.gz RAXUPLCJGBXASB-WVXBCFDCSA-N 0 0 474.560 6.802 50 30 JKEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000717206 553769399 /nfs/dbraw/zinc/76/93/99/553769399.db2.gz PHFAGHSVRVOJRD-SANMLTNESA-N 0 0 473.569 5.002 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000717483 553769525 /nfs/dbraw/zinc/76/95/25/553769525.db2.gz UPLNYDVMBKHCPY-XDHUDOTRSA-N 0 0 451.563 5.735 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000717481 553769559 /nfs/dbraw/zinc/76/95/59/553769559.db2.gz UPLNYDVMBKHCPY-OSPHWJPCSA-N 0 0 451.563 5.735 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(Br)ccc1F ZINC000000717505 553769596 /nfs/dbraw/zinc/76/95/96/553769596.db2.gz AITRKWKKHANSIN-ASSNKEHSSA-N 0 0 490.394 5.574 50 30 JKEARN COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1 ZINC000000718077 553769792 /nfs/dbraw/zinc/76/97/92/553769792.db2.gz FCXMYSOIAGWBFT-OQRWROFFSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN O=C(Cc1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000000718121 553770104 /nfs/dbraw/zinc/77/01/04/553770104.db2.gz KPACZAZGZJXFKY-IPBJYNAHSA-N 0 0 490.628 6.891 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)C2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000000718097 553770115 /nfs/dbraw/zinc/77/01/15/553770115.db2.gz NFZPJTXWBBCGAD-NSYGIPOTSA-N 0 0 482.527 6.687 50 30 JKEARN O=C(Cc1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000000718119 553770134 /nfs/dbraw/zinc/77/01/34/553770134.db2.gz KPACZAZGZJXFKY-FWUCURJTSA-N 0 0 490.628 6.891 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)c(Cl)c3)CC(=O)C2[C@H]1c1cccnc1 ZINC000000718092 553770149 /nfs/dbraw/zinc/77/01/49/553770149.db2.gz RGUVBVAYJBKQDS-WXTAPIANSA-N 0 0 478.379 6.309 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)C2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000000718102 553770187 /nfs/dbraw/zinc/77/01/87/553770187.db2.gz ALJFDROAVDRWKD-QUGAMOGWSA-N 0 0 496.554 7.078 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)C2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000000718096 553770253 /nfs/dbraw/zinc/77/02/53/553770253.db2.gz NFZPJTXWBBCGAD-CRICUBBOSA-N 0 0 482.527 6.687 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccs3)CC(=O)C2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000000718095 553770269 /nfs/dbraw/zinc/77/02/69/553770269.db2.gz NFZPJTXWBBCGAD-GKVSMKOHSA-N 0 0 482.527 6.687 50 30 JKEARN COc1cc([C@@H]2c3c(ccc4nc(C)ccc43)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000000719017 553770651 /nfs/dbraw/zinc/77/06/51/553770651.db2.gz STQTWKAZEVLPIK-GDLZYMKVSA-N 0 0 476.576 6.695 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2cccc(O)c2)cc1 ZINC000000719243 553770900 /nfs/dbraw/zinc/77/09/00/553770900.db2.gz MJSABCDPKHCOSG-QFIPXVFZSA-N 0 0 494.341 5.255 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2cccc(O)c2)cc1 ZINC000000719244 553770941 /nfs/dbraw/zinc/77/09/41/553770941.db2.gz MJSABCDPKHCOSG-JOCHJYFZSA-N 0 0 494.341 5.255 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1 ZINC000000719827 553771520 /nfs/dbraw/zinc/77/15/20/553771520.db2.gz OXIVWMAVUPUMCJ-JWIGPWBQSA-N 0 0 460.961 6.337 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Cl)c1O ZINC000000720486 553771926 /nfs/dbraw/zinc/77/19/26/553771926.db2.gz ZPTAUJDATJAHKY-PWECECGKSA-N 0 0 481.379 6.687 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1OC ZINC000000720519 553771985 /nfs/dbraw/zinc/77/19/85/553771985.db2.gz LNXSLEXSSAJHRB-AKJBCIBTSA-N 0 0 490.987 6.345 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1OC ZINC000000720520 553772291 /nfs/dbraw/zinc/77/22/91/553772291.db2.gz LNXSLEXSSAJHRB-QMTYFTJSSA-N 0 0 490.987 6.345 50 30 JKEARN O=c1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)oc2ccc(Cl)cc12 ZINC000000720716 553772501 /nfs/dbraw/zinc/77/25/01/553772501.db2.gz YCHICRPJLQMNCN-RMKBEBRYSA-N 0 0 474.969 6.487 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1nc(-c1cccs1)cc3C(F)(F)F)CCCC2 ZINC000000721061 553772831 /nfs/dbraw/zinc/77/28/31/553772831.db2.gz PKKXFMLJAUDGCG-UHFFFAOYSA-N 0 0 473.505 5.541 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000000728602 553774809 /nfs/dbraw/zinc/77/48/09/553774809.db2.gz OWDCJOHRNPHDFL-DFHRPNOPSA-N 0 0 471.597 5.933 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000000728603 553774823 /nfs/dbraw/zinc/77/48/23/553774823.db2.gz OWDCJOHRNPHDFL-RBISFHTESA-N 0 0 471.597 5.933 50 30 JKEARN COc1ccc(Cn2c(NC(=O)c3ccco3)c(C#N)c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000000729461 553775055 /nfs/dbraw/zinc/77/50/55/553775055.db2.gz BMMGBDLVZWHKDC-UHFFFAOYSA-N 0 0 473.532 6.596 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc1OC ZINC000000729569 553775262 /nfs/dbraw/zinc/77/52/62/553775262.db2.gz ZFXNLNXYSGGIRB-WRHNGFHOSA-N 0 0 458.533 6.213 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000000729478 553775298 /nfs/dbraw/zinc/77/52/98/553775298.db2.gz CDMIFFLHUZUSLL-URAOTHONSA-N 0 0 498.623 6.815 50 30 JKEARN CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000000729482 553775317 /nfs/dbraw/zinc/77/53/17/553775317.db2.gz HHLNXRDAXAVAFQ-WRONEBCDSA-N 0 0 484.596 6.254 50 30 JKEARN N#Cc1ccc(NC(=O)N(CC(=O)N(Cc2cccs2)Cc2ccccc2)C2CCCCC2)cc1 ZINC000000742948 553776576 /nfs/dbraw/zinc/77/65/76/553776576.db2.gz VGBQUBMSYWYQOF-UHFFFAOYSA-N 0 0 486.641 6.015 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc3ccccc32)cc1OC ZINC000000781104 553779060 /nfs/dbraw/zinc/77/90/60/553779060.db2.gz LWVQULLXFUCDED-UKPGIYTDSA-N 0 0 476.576 6.837 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC(C)C)cc1 ZINC000000781091 553779076 /nfs/dbraw/zinc/77/90/76/553779076.db2.gz HVAVXJBBVSTSPM-AFJIDDCJSA-N 0 0 454.570 6.462 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000000781234 553779404 /nfs/dbraw/zinc/77/94/04/553779404.db2.gz WXPUMAVDFOCUSY-GYCJOSAFSA-N 0 0 497.613 5.087 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781248 553779420 /nfs/dbraw/zinc/77/94/20/553779420.db2.gz RGVRSVNSYCTZOW-FYSMJZIKSA-N 0 0 475.566 5.168 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000000781272 553779427 /nfs/dbraw/zinc/77/94/27/553779427.db2.gz LEDDDFCOFVEANL-GYCJOSAFSA-N 0 0 475.566 5.088 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1c(F)cccc1Cl ZINC000000781347 553779539 /nfs/dbraw/zinc/77/95/39/553779539.db2.gz WPVAQSLILCRTAV-BZQUYTCOSA-N 0 0 485.939 5.031 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccsc1 ZINC000000781672 553779890 /nfs/dbraw/zinc/77/98/90/553779890.db2.gz ZNCPFHINWXHHQM-AVRWGWEMSA-N 0 0 463.599 5.604 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F ZINC000000781644 553779893 /nfs/dbraw/zinc/77/98/93/553779893.db2.gz AHPZLLYYUFDYAE-XRHLQHRESA-N 0 0 475.560 5.682 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2cccs2)cc1 ZINC000000781681 553779951 /nfs/dbraw/zinc/77/99/51/553779951.db2.gz BAVQILLWTOOIGC-WXTAPIANSA-N 0 0 491.634 5.923 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccsc1 ZINC000000781671 553779976 /nfs/dbraw/zinc/77/99/76/553779976.db2.gz ZNCPFHINWXHHQM-CJAUYULYSA-N 0 0 463.599 5.604 50 30 JKEARN Cc1ccc2oc([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3cccs3)C4)cc(=O)c2c1 ZINC000000781696 553780213 /nfs/dbraw/zinc/78/02/13/553780213.db2.gz XBKQPHPQYRZKGH-CHAGWJKLSA-N 0 0 454.551 6.142 50 30 JKEARN N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1 ZINC000000787725 553781539 /nfs/dbraw/zinc/78/15/39/553781539.db2.gz CAAZVBAGXISFFF-UHFFFAOYSA-N 0 0 456.461 6.139 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000000797835 553782863 /nfs/dbraw/zinc/78/28/63/553782863.db2.gz VBLHFBXUYLZRET-NRFANRHFSA-N 0 0 466.320 5.995 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000000797842 553783137 /nfs/dbraw/zinc/78/31/37/553783137.db2.gz BUEIXUZBPWSCKR-OAQYLSRUSA-N 0 0 466.320 5.995 50 30 JKEARN Cc1ccc2occ([C@@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000000801156 553784138 /nfs/dbraw/zinc/78/41/38/553784138.db2.gz FUCISFGNDJIQEK-XMMPIXPASA-N 0 0 461.558 5.191 50 30 biogenic JKEARN COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1OC ZINC000000803817 553784435 /nfs/dbraw/zinc/78/44/35/553784435.db2.gz XXAVVYICMCODMJ-UHFFFAOYSA-N 0 0 479.505 5.449 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccccc3c2=O)cc1 ZINC000000812881 553785342 /nfs/dbraw/zinc/78/53/42/553785342.db2.gz KFKSXBDXVHNGBS-WRHNGFHOSA-N 0 0 464.521 5.781 50 30 biogenic JKEARN Cc1cc(I)ccc1NC=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000000820712 553786143 /nfs/dbraw/zinc/78/61/43/553786143.db2.gz FIWNEQDRWNOJLD-BHGWPJFGSA-N 0 0 466.282 5.037 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000823439 553787278 /nfs/dbraw/zinc/78/72/78/553787278.db2.gz IISBWMNLZODLFV-SANMLTNESA-N 0 0 459.586 5.821 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O ZINC000000828732 553789789 /nfs/dbraw/zinc/78/97/89/553789789.db2.gz YMTGNPCGBRKDCI-HSZRJFAPSA-N 0 0 450.332 5.990 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000828726 553789807 /nfs/dbraw/zinc/78/98/07/553789807.db2.gz IAGJIEMAHFCLSV-DEOSSOPVSA-N 0 0 478.386 6.626 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000828725 553789811 /nfs/dbraw/zinc/78/98/11/553789811.db2.gz IAGJIEMAHFCLSV-XMMPIXPASA-N 0 0 478.386 6.626 50 30 JKEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000000843594 553794199 /nfs/dbraw/zinc/79/41/99/553794199.db2.gz HKKGVUUNPLDQGO-MLNTVTBVSA-N 0 0 473.598 5.288 50 30 JKEARN O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 ZINC000000843617 553794230 /nfs/dbraw/zinc/79/42/30/553794230.db2.gz XDUKLWWRAUEAIH-OKPNVDCHSA-N 0 0 484.408 6.154 50 30 JKEARN O=C(Oc1ccc([C@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1)c1ccc(F)cc1 ZINC000000844578 553794854 /nfs/dbraw/zinc/79/48/54/553794854.db2.gz SPQUZHAMFFIRPS-AZGAKELHSA-N 0 0 465.480 5.451 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1nc(-c1ccco1)cc3C(F)(F)F)CCCC2 ZINC000000845063 553795358 /nfs/dbraw/zinc/79/53/58/553795358.db2.gz GVRXBWSKVUXVJU-UHFFFAOYSA-N 0 0 457.437 5.072 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4nc(-c5ccccc5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000000845077 553795416 /nfs/dbraw/zinc/79/54/16/553795416.db2.gz LBGRJEKIBROUCP-CYBMUJFWSA-N 0 0 481.503 5.725 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000847652 553796710 /nfs/dbraw/zinc/79/67/10/553796710.db2.gz UYIDVDGXEQRZAV-CUNXSJBXSA-N 0 0 458.602 5.313 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc3ccccc32)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000848074 553796998 /nfs/dbraw/zinc/79/69/98/553796998.db2.gz LNTKNAOVHRVITB-MUAVYFROSA-N 0 0 465.593 6.401 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccc3ccccc32)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000848073 553797014 /nfs/dbraw/zinc/79/70/14/553797014.db2.gz LNTKNAOVHRVITB-BTYSJIOQSA-N 0 0 465.593 6.401 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000853894 553799374 /nfs/dbraw/zinc/79/93/74/553799374.db2.gz XDQBBUGOILMFQN-OUTSHDOLSA-N 0 0 479.576 5.800 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1OC ZINC000000856559 553800415 /nfs/dbraw/zinc/80/04/15/553800415.db2.gz BIJGBXKJZPATLT-QLXKLKPCSA-N 0 0 490.987 6.345 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2 ZINC000000856568 553800571 /nfs/dbraw/zinc/80/05/71/553800571.db2.gz HIPSWMMSPZNITG-QWXGXRTQSA-N 0 0 479.363 6.702 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000000861193 553801884 /nfs/dbraw/zinc/80/18/84/553801884.db2.gz XAHLYGIIWVMYDA-YCRPNKLZSA-N 0 0 464.389 5.320 50 30 biogenic JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000861227 553801924 /nfs/dbraw/zinc/80/19/24/553801924.db2.gz SUQWTUNJJNSLTP-UFHPHHKVSA-N 0 0 464.565 5.229 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000000861016 553801949 /nfs/dbraw/zinc/80/19/49/553801949.db2.gz JZTMANRDBQZJEA-PBBNMVCDSA-N 0 0 475.544 6.535 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000000861286 553801953 /nfs/dbraw/zinc/80/19/53/553801953.db2.gz PQTPDBSZUDZSJT-SKCUWOTOSA-N 0 0 488.628 5.322 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC ZINC000000861248 553801956 /nfs/dbraw/zinc/80/19/56/553801956.db2.gz WRYDWHIBPUMGRL-CBZJRKILSA-N 0 0 490.987 6.345 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000000861191 553801963 /nfs/dbraw/zinc/80/19/63/553801963.db2.gz XAHLYGIIWVMYDA-QVKFZJNVSA-N 0 0 464.389 5.320 50 30 biogenic JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000861336 553802201 /nfs/dbraw/zinc/80/22/01/553802201.db2.gz YUNSTKWZNRNSQG-CCLHPLFOSA-N 0 0 471.553 5.263 50 30 JKEARN Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1[N+](=O)[O-] ZINC000000861528 553802394 /nfs/dbraw/zinc/80/23/94/553802394.db2.gz ZIPJUSUJBLFLKU-QYBDOPJKSA-N 0 0 459.933 6.536 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N3)CCCCC2 ZINC000000866730 553805963 /nfs/dbraw/zinc/80/59/63/553805963.db2.gz DRWBTEJWGSWYLE-KSSFIOAISA-N 0 0 491.564 6.059 50 30 JKEARN Cc1nn(C)cc1C1C2=C(CC(C)(C)CC2=O)N(c2ccc(C)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000000872096 553810521 /nfs/dbraw/zinc/81/05/21/553810521.db2.gz CNDWHZXIJRHFSW-UHFFFAOYSA-N 0 0 457.618 5.927 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000000883207 553819980 /nfs/dbraw/zinc/81/99/80/553819980.db2.gz SCOMXXQNQUNAMJ-YKGWIAGDSA-N 0 0 468.597 6.807 50 30 JKEARN COc1ccc(Br)cc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000000883298 553820027 /nfs/dbraw/zinc/82/00/27/553820027.db2.gz VJZRJTWLMWDWEL-HSZRJFAPSA-N 0 0 482.374 5.169 50 30 JKEARN COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000000883371 553820334 /nfs/dbraw/zinc/82/03/34/553820334.db2.gz KICJLEDQASEMSF-JMQGSBJISA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(NC(C)=O)cc2)cc1OC ZINC000000883331 553820396 /nfs/dbraw/zinc/82/03/96/553820396.db2.gz WYNCTHVMQVRNRF-OLILMLBXSA-N 0 0 483.568 5.642 50 30 JKEARN COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCCC5)c3n2)c1 ZINC000000883788 553820522 /nfs/dbraw/zinc/82/05/22/553820522.db2.gz SSXLFDCGKHJIDJ-UHFFFAOYSA-N 0 0 497.502 5.488 50 30 JKEARN CCc1c(C)sc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1C#N ZINC000000883866 553820881 /nfs/dbraw/zinc/82/08/81/553820881.db2.gz YEBMZPNOJRGUTG-UHFFFAOYSA-N 0 0 462.522 5.697 50 30 JKEARN N#Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 ZINC000000887839 553825984 /nfs/dbraw/zinc/82/59/84/553825984.db2.gz NDNLCENCMGDYDY-UHFFFAOYSA-N 0 0 475.961 5.102 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1 ZINC000000890740 553827600 /nfs/dbraw/zinc/82/76/00/553827600.db2.gz JTQFWFVVSIOJCV-UHFFFAOYSA-N 0 0 490.532 5.324 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 ZINC000000891119 553828301 /nfs/dbraw/zinc/82/83/01/553828301.db2.gz DAWCYASGWPOSJE-HSZRJFAPSA-N 0 0 479.418 6.000 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000891197 553828619 /nfs/dbraw/zinc/82/86/19/553828619.db2.gz IKHZBQHHVRUWJX-HSZRJFAPSA-N 0 0 479.964 5.799 50 30 JKEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccco4)cc(C(F)(F)F)n3)sc2C1 ZINC000000902272 553835639 /nfs/dbraw/zinc/83/56/39/553835639.db2.gz MKDPAUUDNOTYDG-GFCCVEGCSA-N 0 0 492.548 5.934 50 30 JKEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000000936864 553873938 /nfs/dbraw/zinc/87/39/38/553873938.db2.gz HDGGGBJJMNEGBS-QHCPKHFHSA-N 0 0 499.398 5.831 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C#N)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000000937277 553874659 /nfs/dbraw/zinc/87/46/59/553874659.db2.gz BVSHIGKRWJRVNN-JOCHJYFZSA-N 0 0 482.609 5.443 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3cccc(F)c3)c(Cl)c1)C1=C(CCCC1=O)O2 ZINC000000954529 553882692 /nfs/dbraw/zinc/88/26/92/553882692.db2.gz PNXCREVIHNSGLM-UHFFFAOYSA-N 0 0 452.909 6.186 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000000959841 553885774 /nfs/dbraw/zinc/88/57/74/553885774.db2.gz NSAAXMNCVMPVMT-LJQANCHMSA-N 0 0 494.960 5.601 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000000959842 553885780 /nfs/dbraw/zinc/88/57/80/553885780.db2.gz NSAAXMNCVMPVMT-IBGZPJMESA-N 0 0 494.960 5.601 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000969959 553886993 /nfs/dbraw/zinc/88/69/93/553886993.db2.gz JVPCUOXKHZDKPG-SBUREZEXSA-N 0 0 466.559 5.217 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000000969321 553887004 /nfs/dbraw/zinc/88/70/04/553887004.db2.gz DGTLLJMBCCEMKY-QHCPKHFHSA-N 0 0 471.475 5.425 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc(C)c2C(=O)Nc2ccccc2)cc1 ZINC000000971209 553887523 /nfs/dbraw/zinc/88/75/23/553887523.db2.gz LMCKYPVEEDFIQY-UHFFFAOYSA-N 0 0 493.588 6.165 50 30 JKEARN N#Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)o2)cc1 ZINC000000981441 553891354 /nfs/dbraw/zinc/89/13/54/553891354.db2.gz CQSOKEVYNLIDGY-AHHHDHMGSA-N 0 0 451.507 6.215 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(C)C)[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000000986548 553893449 /nfs/dbraw/zinc/89/34/49/553893449.db2.gz LRDZHUMZLFWVCR-ONOMSOESSA-N 0 0 484.571 6.391 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N\c1cccc2ccccc21 ZINC000000986818 553893823 /nfs/dbraw/zinc/89/38/23/553893823.db2.gz UDLJMPAIJRHBPR-TXYDOONASA-N 0 0 457.599 5.911 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1OC ZINC000000989262 553894055 /nfs/dbraw/zinc/89/40/55/553894055.db2.gz XWIPSCAYHQBNOR-PBWSGDRGSA-N 0 0 479.511 5.253 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)S/C1=N\c1ccccc1Br ZINC000000992057 553896027 /nfs/dbraw/zinc/89/60/27/553896027.db2.gz WRSHVMKBMGUZPV-NWIBBQCFSA-N 0 0 472.408 5.212 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(-c2ccc(Br)cc2)o1 ZINC000000994269 553896626 /nfs/dbraw/zinc/89/66/26/553896626.db2.gz IVYTWYDQSTVDGF-XMMPIXPASA-N 0 0 463.375 6.931 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 ZINC000000997038 553897923 /nfs/dbraw/zinc/89/79/23/553897923.db2.gz IWEGSGVMRJOZCR-MHZLTWQESA-N 0 0 470.544 6.291 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 ZINC000000997037 553898006 /nfs/dbraw/zinc/89/80/06/553898006.db2.gz IWEGSGVMRJOZCR-HHHXNRCGSA-N 0 0 470.544 6.291 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccccc2)c1 ZINC000000996361 553898014 /nfs/dbraw/zinc/89/80/14/553898014.db2.gz VXQLDPBQQWLHBV-SANMLTNESA-N 0 0 475.585 5.441 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000997812 553898187 /nfs/dbraw/zinc/89/81/87/553898187.db2.gz KBBYLZOEDSNLOJ-AREMUKBSSA-N 0 0 471.513 6.018 50 30 JKEARN CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1OC(C)=O ZINC000000998506 553898207 /nfs/dbraw/zinc/89/82/07/553898207.db2.gz VBMRCWWDNUXMFG-AREMUKBSSA-N 0 0 462.546 5.174 50 30 JKEARN COc1cc(Br)c(O)c(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c1 ZINC000001007058 553899212 /nfs/dbraw/zinc/89/92/12/553899212.db2.gz TTYXAINYDCNIHC-IRNZGAOUSA-N 0 0 453.745 5.051 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(OC)c(Br)c3)C(=O)N2CC)cc1 ZINC000001011902 553899722 /nfs/dbraw/zinc/89/97/22/553899722.db2.gz BWZZYCZNIHZRHE-XMFNYGHISA-N 0 0 461.381 5.480 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3cn(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1 ZINC000001014949 553899772 /nfs/dbraw/zinc/89/97/72/553899772.db2.gz QHTGIRSSFGZYSA-GQHTZDRWSA-N 0 0 484.581 5.093 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4ccnc(Br)c4)nc3c2)c1 ZINC000001021503 553900528 /nfs/dbraw/zinc/90/05/28/553900528.db2.gz BODIGIYKOQXHMP-YSURURNPSA-N 0 0 487.151 6.179 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc2c(c1)CCC(C)(C)O2 ZINC000001032759 553901066 /nfs/dbraw/zinc/90/10/66/553901066.db2.gz DRGHEIZUDODIBZ-FNZWTVRRSA-N 0 0 475.560 5.464 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000001035434 553901306 /nfs/dbraw/zinc/90/13/06/553901306.db2.gz XCYZGWPVTICFCU-HXUWFJFHSA-N 0 0 459.571 5.624 50 30 JKEARN COc1cc(/C=N/c2cccc(C(F)(F)F)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000001046746 553901358 /nfs/dbraw/zinc/90/13/58/553901358.db2.gz QVMISQAPTPLYHG-IPPBACCNSA-N 0 0 489.446 5.710 50 30 JKEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000001035433 553901396 /nfs/dbraw/zinc/90/13/96/553901396.db2.gz HBEXCRWPVQUGMR-NRFANRHFSA-N 0 0 473.598 5.271 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1 ZINC000001060242 553902441 /nfs/dbraw/zinc/90/24/41/553902441.db2.gz FWOUGKQFENGVEQ-HXUWFJFHSA-N 0 0 487.419 5.163 50 30 JKEARN COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1 ZINC000001061452 553902834 /nfs/dbraw/zinc/90/28/34/553902834.db2.gz RENZYRKZGMDBKC-BRJLIKDPSA-N 0 0 484.002 6.145 50 30 JKEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000001063344 553903450 /nfs/dbraw/zinc/90/34/50/553903450.db2.gz VDXSIVNYYDUWGN-VWLOTQADSA-N 0 0 462.343 5.109 50 30 JKEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001066146 553903633 /nfs/dbraw/zinc/90/36/33/553903633.db2.gz YZUUMMSVFPNMLT-HSZRJFAPSA-N 0 0 462.933 5.198 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000001067166 553904021 /nfs/dbraw/zinc/90/40/21/553904021.db2.gz RTJGRENTVWAYTB-QRQCRPRQSA-N 0 0 475.894 5.893 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(N(C)C)cc2)cc1OC ZINC000001066847 553904022 /nfs/dbraw/zinc/90/40/22/553904022.db2.gz KUJHWQFATXJSRV-ACSYHNTCSA-N 0 0 469.585 5.749 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000001075172 553904209 /nfs/dbraw/zinc/90/42/09/553904209.db2.gz BLODEQYSEOQVGQ-NGOKVRLYSA-N 0 0 488.603 5.739 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001074850 553904254 /nfs/dbraw/zinc/90/42/54/553904254.db2.gz USWAFKWLKRRFJP-RXFWQSSRSA-N 0 0 490.024 6.507 50 30 JKEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(Br)c1 ZINC000001074986 553904284 /nfs/dbraw/zinc/90/42/84/553904284.db2.gz JVNWUHFBFDPSDS-UHFFFAOYSA-N 0 0 487.423 5.153 50 30 JKEARN COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC ZINC000001076856 553904566 /nfs/dbraw/zinc/90/45/66/553904566.db2.gz ZHDPUBMEEQXBKK-ADXZGYQBSA-N 0 0 470.569 6.000 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O ZINC000001077146 553904614 /nfs/dbraw/zinc/90/46/14/553904614.db2.gz PUFAQFAATXWXFI-NPMABZOXSA-N 0 0 452.963 6.095 50 30 JKEARN COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC ZINC000001076859 553904621 /nfs/dbraw/zinc/90/46/21/553904621.db2.gz ZHDPUBMEEQXBKK-SONOPUAISA-N 0 0 470.569 6.000 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1Br ZINC000001077219 553904628 /nfs/dbraw/zinc/90/46/28/553904628.db2.gz LRLFNDUUWCQSOU-IZHWHUGBSA-N 0 0 481.415 6.499 50 30 JKEARN 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CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(C)cc1 ZINC000001158282 553919365 /nfs/dbraw/zinc/91/93/65/553919365.db2.gz ZPSWVKVZARFWCP-UHFFFAOYSA-N 0 0 492.015 6.327 50 30 JKEARN CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C2=C1CCCC2=O ZINC000001156953 553919420 /nfs/dbraw/zinc/91/94/20/553919420.db2.gz VVPQPGOKTGNGKM-UHFFFAOYSA-N 0 0 482.407 6.616 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1 ZINC000001158419 553919466 /nfs/dbraw/zinc/91/94/66/553919466.db2.gz AKOISQVLWMHDAZ-UHFFFAOYSA-N 0 0 461.533 5.457 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3ccc(Br)cc3)cc1)C1=C(CCCC1=O)O2 ZINC000001156865 553919480 /nfs/dbraw/zinc/91/94/80/553919480.db2.gz UGAYSMJPJQVLBK-UHFFFAOYSA-N 0 0 479.370 6.156 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1 ZINC000001158418 553919506 /nfs/dbraw/zinc/91/95/06/553919506.db2.gz QHAHLSWDZLJISQ-UHFFFAOYSA-N 0 0 482.935 6.195 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1Cl 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553926047 /nfs/dbraw/zinc/92/60/47/553926047.db2.gz XNHJPMJBIHBVDA-JOCHJYFZSA-N 0 0 467.472 5.116 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001177586 553926693 /nfs/dbraw/zinc/92/66/93/553926693.db2.gz XPIKHHMHPRQIHK-PIIWDFAUSA-N 0 0 496.538 5.555 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000001199106 553931352 /nfs/dbraw/zinc/93/13/52/553931352.db2.gz GVTYCMUGGLAXPI-JOCHJYFZSA-N 0 0 483.442 5.506 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000001201283 553931497 /nfs/dbraw/zinc/93/14/97/553931497.db2.gz KUDZQGZJKLUFQX-HOYKHHGWSA-N 0 0 480.948 5.561 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@H](c1ccc(Br)cc1)N2 ZINC000001202145 553931954 /nfs/dbraw/zinc/93/19/54/553931954.db2.gz BLTQWCYDKFPJBZ-VWLOTQADSA-N 0 0 473.370 6.266 50 30 JKEARN COc1cc(Br)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000001202615 553932210 /nfs/dbraw/zinc/93/22/10/553932210.db2.gz XYMDIKFEGSYULK-QFIPXVFZSA-N 0 0 457.368 5.688 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000001203715 553932292 /nfs/dbraw/zinc/93/22/92/553932292.db2.gz LRZACYOTAGWCQB-DFBJGRDBSA-N 0 0 465.977 5.606 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(Cl)c2)cc1 ZINC000001202566 553932296 /nfs/dbraw/zinc/93/22/96/553932296.db2.gz VDDCMQWGQJLOEJ-CLOONOSVSA-N 0 0 465.977 5.662 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000001203952 553932680 /nfs/dbraw/zinc/93/26/80/553932680.db2.gz KXVVEVYGAVLCCG-SJQPRBQBSA-N 0 0 475.585 5.494 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000001204019 553932720 /nfs/dbraw/zinc/93/27/20/553932720.db2.gz VGOHTPLBNNMKHL-IADCTJSHSA-N 0 0 497.566 5.939 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000001211022 553932984 /nfs/dbraw/zinc/93/29/84/553932984.db2.gz YWQBQXPRWPIWCT-WTYVLRPYSA-N 0 0 483.524 5.524 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001211195 553933034 /nfs/dbraw/zinc/93/30/34/553933034.db2.gz OQRNTKBEUVJTSU-AFJIDDCJSA-N 0 0 497.551 5.914 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@H](c1cccnc1)N2 ZINC000001215502 553933359 /nfs/dbraw/zinc/93/33/59/553933359.db2.gz ROYPHJDDHJOVRQ-HLADLETHSA-N 0 0 471.560 6.292 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000001214285 553933367 /nfs/dbraw/zinc/93/33/67/553933367.db2.gz GNKDWJAHLZCIRU-DNOBIOAJSA-N 0 0 494.513 6.702 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C(F)(F)F)c2)cc1 ZINC000001215284 553933373 /nfs/dbraw/zinc/93/33/73/553933373.db2.gz ZPCJZMPUNXESFE-HFJWLAOPSA-N 0 0 464.487 6.694 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001221323 553934139 /nfs/dbraw/zinc/93/41/39/553934139.db2.gz KIMJOGAPCJQOOT-DEOSSOPVSA-N 0 0 494.975 5.638 50 30 JKEARN CC(C)Cc1c(C#N)c(SCC(=O)Nc2ccc(Br)cc2)nc2c1CCCC2 ZINC000001226771 553936055 /nfs/dbraw/zinc/93/60/55/553936055.db2.gz HYZXOCCUJZLBAO-UHFFFAOYSA-N 0 0 458.425 5.524 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000001231730 553936399 /nfs/dbraw/zinc/93/63/99/553936399.db2.gz JNDCVYXFABNBQG-UHFFFAOYSA-N 0 0 486.608 6.674 50 30 JKEARN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(Br)c1 ZINC000001237808 553937089 /nfs/dbraw/zinc/93/70/89/553937089.db2.gz SRPMAFQLMZSRPM-MONKAWABSA-N 0 0 494.414 5.922 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2CCc1ccccc1)C[C@H](C(C)C)OC3 ZINC000001240642 553937458 /nfs/dbraw/zinc/93/74/58/553937458.db2.gz IQFSYAFSOAJKNN-LJQANCHMSA-N 0 0 480.659 5.114 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000001250954 553937743 /nfs/dbraw/zinc/93/77/43/553937743.db2.gz UPQBSBFYOVKHQX-ZTOMLWHTSA-N 0 0 465.597 6.300 50 30 JKEARN Cc1ccc([N+](=O)[O-])cc1NC(=O)CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000001265007 553938510 /nfs/dbraw/zinc/93/85/10/553938510.db2.gz UYNLBSAUSBZMFX-VHAJSEAWSA-N 0 0 460.515 5.068 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1O ZINC000001271810 553939440 /nfs/dbraw/zinc/93/94/40/553939440.db2.gz OHKNHKNZLIGSPP-UHFFFAOYSA-N 0 0 469.625 6.321 50 30 JKEARN C=CCN1C(=O)C(=Cc2ccc(OCc3cccc4ccccc43)c(OC)c2)C(=O)NC1=S ZINC000001406654 553966248 /nfs/dbraw/zinc/96/62/48/553966248.db2.gz BAYZFJWYZTXVHY-KGENOOAVSA-N 0 0 458.539 5.080 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(O)c(Br)c1)C1=C(CCCC1=O)N2Cc1ccccc1 ZINC000001408510 553966408 /nfs/dbraw/zinc/96/64/08/553966408.db2.gz ZBTXGHODAYMTDS-UHFFFAOYSA-N 0 0 478.386 5.768 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccs3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000001409622 553966548 /nfs/dbraw/zinc/96/65/48/553966548.db2.gz FMHIQCIVOOZAKF-XRHLQHRESA-N 0 0 458.583 6.067 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(C)cc3)C2)cc1 ZINC000001409568 553966612 /nfs/dbraw/zinc/96/66/12/553966612.db2.gz DOOHCHITPZTKBT-PZGXJGMVSA-N 0 0 452.554 5.924 50 30 JKEARN Cc1ccc2c(c1)N(C(=O)C(C)C)[C@H](c1ccc(F)cc1)C1C(=O)C[C@H](c3ccccc3)CC1=N2 ZINC000001409180 553966667 /nfs/dbraw/zinc/96/66/67/553966667.db2.gz MTMONHXDULPPHE-KPURRNSFSA-N 0 0 468.572 6.691 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000001409624 553966680 /nfs/dbraw/zinc/96/66/80/553966680.db2.gz FMHIQCIVOOZAKF-DNOBIOAJSA-N 0 0 458.583 6.067 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001411034 553966826 /nfs/dbraw/zinc/96/68/26/553966826.db2.gz YYRNXJGGCXRWMK-AREMUKBSSA-N 0 0 484.527 5.527 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2F)cc1 ZINC000001411037 553966891 /nfs/dbraw/zinc/96/68/91/553966891.db2.gz SLAUVDDCFXFHNC-SANMLTNESA-N 0 0 484.527 5.527 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2OC)cc1 ZINC000001411027 553966958 /nfs/dbraw/zinc/96/69/58/553966958.db2.gz VMAZFJPQCSFFQP-MHZLTWQESA-N 0 0 496.563 5.396 50 30 JKEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000001413275 553967132 /nfs/dbraw/zinc/96/71/32/553967132.db2.gz WHYPGEHGSDBPLQ-SANMLTNESA-N 0 0 471.553 5.142 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(C)=O)[C@@H]3c2cccs2)cc1 ZINC000001412688 553967146 /nfs/dbraw/zinc/96/71/46/553967146.db2.gz IVDNOKNMFQRSSG-XHCCPWGMSA-N 0 0 458.583 5.986 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc(C)cc2N(C(C)=O)[C@@H]3c2cccs2)cc1 ZINC000001412687 553967150 /nfs/dbraw/zinc/96/71/50/553967150.db2.gz IVDNOKNMFQRSSG-UZTOHYMASA-N 0 0 458.583 5.986 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(F)c2)cc1 ZINC000001413498 553967786 /nfs/dbraw/zinc/96/77/86/553967786.db2.gz XPRYQVFUXZBLIQ-VWLOTQADSA-N 0 0 470.500 5.137 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)cc1 ZINC000001413493 553967822 /nfs/dbraw/zinc/96/78/22/553967822.db2.gz YUVOGZBZQXHSNH-AREMUKBSSA-N 0 0 482.536 5.006 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000001413484 553967838 /nfs/dbraw/zinc/96/78/38/553967838.db2.gz VAJYWPOLVMLRQQ-DEOSSOPVSA-N 0 0 472.928 5.348 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cc1 ZINC000001413496 553967860 /nfs/dbraw/zinc/96/78/60/553967860.db2.gz LMWMXZCWFSYBNL-VWLOTQADSA-N 0 0 470.500 5.137 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1 ZINC000001413485 553967886 /nfs/dbraw/zinc/96/78/86/553967886.db2.gz VAJYWPOLVMLRQQ-XMMPIXPASA-N 0 0 472.928 5.348 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1Cl)c1ccc(F)cc1 ZINC000001413448 553967991 /nfs/dbraw/zinc/96/79/91/553967991.db2.gz AWFVGAYCJSZGQR-DEOSSOPVSA-N 0 0 474.919 5.781 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000001413507 553968341 /nfs/dbraw/zinc/96/83/41/553968341.db2.gz GDZFYWMSAKINEC-MUUNZHRXSA-N 0 0 494.591 6.121 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccs2)cc1 ZINC000001413527 553968367 /nfs/dbraw/zinc/96/83/67/553968367.db2.gz QZDMCYYZAUYIQN-HSZRJFAPSA-N 0 0 458.539 5.059 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000001414689 553968389 /nfs/dbraw/zinc/96/83/89/553968389.db2.gz KMVABSXWMTXWAT-SANMLTNESA-N 0 0 466.537 5.306 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414733 553968549 /nfs/dbraw/zinc/96/85/49/553968549.db2.gz BUXGCAUQQVLVGN-VWLOTQADSA-N 0 0 454.501 5.436 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(O)c2)cc1 ZINC000001414725 553968588 /nfs/dbraw/zinc/96/85/88/553968588.db2.gz OLCUTOSVAOWGFY-VWLOTQADSA-N 0 0 452.510 5.003 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000001414712 553968624 /nfs/dbraw/zinc/96/86/24/553968624.db2.gz VYRXPCYFGROXPJ-HHHXNRCGSA-N 0 0 496.563 5.315 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2F)cc1 ZINC000001414699 553968678 /nfs/dbraw/zinc/96/86/78/553968678.db2.gz OVCMDQKBEAJGMC-VWLOTQADSA-N 0 0 454.501 5.436 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414734 553968701 /nfs/dbraw/zinc/96/87/01/553968701.db2.gz BUXGCAUQQVLVGN-RUZDIDTESA-N 0 0 454.501 5.436 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000001414741 553968706 /nfs/dbraw/zinc/96/87/06/553968706.db2.gz JRVFUFHPSREZGX-DEOSSOPVSA-N 0 0 458.464 5.267 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000001414782 553968950 /nfs/dbraw/zinc/96/89/50/553968950.db2.gz AVADQACAWOHHEZ-JOCHJYFZSA-N 0 0 462.958 5.704 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000001414771 553968982 /nfs/dbraw/zinc/96/89/82/553968982.db2.gz LVJUGPAKAAXMAS-DEOSSOPVSA-N 0 0 474.919 5.781 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414776 553969014 /nfs/dbraw/zinc/96/90/14/553969014.db2.gz FDIVCPUFVOLKIE-AREMUKBSSA-N 0 0 484.983 6.205 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000001414772 553969098 /nfs/dbraw/zinc/96/90/98/553969098.db2.gz LVJUGPAKAAXMAS-XMMPIXPASA-N 0 0 474.919 5.781 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414748 553969127 /nfs/dbraw/zinc/96/91/27/553969127.db2.gz MDGQZCWRNNJXNC-HHHXNRCGSA-N 0 0 482.555 6.251 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1cc(Cl)ccc1C ZINC000001416220 553969431 /nfs/dbraw/zinc/96/94/31/553969431.db2.gz RBTDDOITCUZGDC-HMWBEYIWSA-N 0 0 462.402 5.757 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001426938 553969945 /nfs/dbraw/zinc/96/99/45/553969945.db2.gz PXRRXSYHLUTLGR-SSOJOUAXSA-N 0 0 476.548 6.027 50 30 JKEARN COc1cc([C@H]2c3c(ccc4ncccc43)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc(OC)c1OC ZINC000001424711 553969950 /nfs/dbraw/zinc/96/99/50/553969950.db2.gz CTXLUEZNPQUBPC-DXPJPUQTSA-N 0 0 482.536 5.812 50 30 JKEARN COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000001427275 553970207 /nfs/dbraw/zinc/97/02/07/553970207.db2.gz MQOVEVROVZKYJE-HFJWLAOPSA-N 0 0 486.593 5.463 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001427803 553970215 /nfs/dbraw/zinc/97/02/15/553970215.db2.gz UATFRORLLABSRT-WXTAPIANSA-N 0 0 484.577 5.477 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001427332 553970250 /nfs/dbraw/zinc/97/02/50/553970250.db2.gz XWOJXXBVJCCKEX-CJAUYULYSA-N 0 0 458.558 5.888 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C1CCCC3=O)CCCCCC2 ZINC000001429760 553970503 /nfs/dbraw/zinc/97/05/03/553970503.db2.gz LHFHBRIAFHFFRY-SFHVURJKSA-N 0 0 474.582 5.535 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3ccc4c(c3)OCO4)C3=C1CCCC3=O)CCCCCC2 ZINC000001429759 553970508 /nfs/dbraw/zinc/97/05/08/553970508.db2.gz LHFHBRIAFHFFRY-GOSISDBHSA-N 0 0 474.582 5.535 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3c(F)cccc3Cl)C3=C1CCCC3=O)CCCC2 ZINC000001430895 553970916 /nfs/dbraw/zinc/97/09/16/553970916.db2.gz CKACDUQZGAJLSQ-AWEZNQCLSA-N 0 0 454.954 5.819 50 30 JKEARN COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1OC ZINC000001431987 553971102 /nfs/dbraw/zinc/97/11/02/553971102.db2.gz SIWVMCVMWLBSQT-GOSISDBHSA-N 0 0 476.598 5.433 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001431258 553971152 /nfs/dbraw/zinc/97/11/52/553971152.db2.gz DRXJMGOZDSMJOZ-IBVKSMDESA-N 0 0 490.024 6.507 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCC)cc1OC ZINC000001434772 553971470 /nfs/dbraw/zinc/97/14/70/553971470.db2.gz XBTUAUILQNNEMP-WRGVRERRSA-N 0 0 484.596 6.472 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Cl)c1O ZINC000001434718 553971496 /nfs/dbraw/zinc/97/14/96/553971496.db2.gz QEZNAQIFPZSAKI-MRDQGFSESA-N 0 0 460.961 6.342 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Cl)c1O ZINC000001434781 553971528 /nfs/dbraw/zinc/97/15/28/553971528.db2.gz ILODJTKBLCGTOI-XRHLQHRESA-N 0 0 474.988 6.732 50 30 JKEARN O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3oc(-c4ccc(Cl)cc4Cl)nc3c1)OCO2 ZINC000001435147 553971678 /nfs/dbraw/zinc/97/16/78/553971678.db2.gz FHRLQEQYZKBHPG-PGGKNCGUSA-N 0 0 456.241 6.189 50 30 JKEARN COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 ZINC000001434800 553971826 /nfs/dbraw/zinc/97/18/26/553971826.db2.gz SWIBZQLXQNJJBO-DCFHFQCYSA-N 0 0 454.526 5.461 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1OC ZINC000001438602 553972012 /nfs/dbraw/zinc/97/20/12/553972012.db2.gz XVAWPWPFYDYWLJ-HFJWLAOPSA-N 0 0 491.584 5.026 50 30 JKEARN CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000001438198 553972051 /nfs/dbraw/zinc/97/20/51/553972051.db2.gz IFKLHJQZIMEQNV-AFJIDDCJSA-N 0 0 470.569 6.082 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O ZINC000001438095 553972056 /nfs/dbraw/zinc/97/20/56/553972056.db2.gz FGSYIARSMXGJTE-WGDIFIGCSA-N 0 0 460.961 6.424 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000001440050 553972356 /nfs/dbraw/zinc/97/23/56/553972356.db2.gz PNNPWRDWIKFQGU-KWMCUTETSA-N 0 0 486.568 5.701 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc(OC)c1OC ZINC000001439843 553972375 /nfs/dbraw/zinc/97/23/75/553972375.db2.gz PVLWYXVGLHBIRL-JWIGPWBQSA-N 0 0 490.987 6.345 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O ZINC000001438883 553972436 /nfs/dbraw/zinc/97/24/36/553972436.db2.gz ROBCTMOINUPRSP-XRHLQHRESA-N 0 0 499.563 5.115 50 30 JKEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(F)c3)S2)cc1Cl ZINC000001440524 553972646 /nfs/dbraw/zinc/97/26/46/553972646.db2.gz AOZGTDBHNGMBBT-DCBAJMHUSA-N 0 0 481.980 5.948 50 30 JKEARN Cc1ccccc1[C@@H]1CC(=O)N(c2nnc(SCc3ccccc3Cl)s2)C2=C1C(=O)CCC2 ZINC000001445837 553973028 /nfs/dbraw/zinc/97/30/28/553973028.db2.gz IGMCCZALCNFLJU-SFHVURJKSA-N 0 0 496.057 6.320 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)N(c3nnc(SCc4ccccc4Cl)s3)C3=C2C(=O)CCC3)cc1 ZINC000001445953 553973369 /nfs/dbraw/zinc/97/33/69/553973369.db2.gz CROKBMKRGISHJF-SFHVURJKSA-N 0 0 496.057 6.320 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccccc1F)CC(=O)N2c1nnc(SCc2ccccc2)s1 ZINC000001445954 553973379 /nfs/dbraw/zinc/97/33/79/553973379.db2.gz MCVUBOYHSABEMP-QGZVFWFLSA-N 0 0 465.575 5.497 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000001446552 553973394 /nfs/dbraw/zinc/97/33/94/553973394.db2.gz YDXWOVCWXVIYAT-DEOSSOPVSA-N 0 0 456.542 5.166 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccs2)cc1C ZINC000001450704 553973599 /nfs/dbraw/zinc/97/35/99/553973599.db2.gz OXKFBPSPFIPFEN-JOCHJYFZSA-N 0 0 490.606 6.075 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000001450646 553973741 /nfs/dbraw/zinc/97/37/41/553973741.db2.gz DPFKOISOUSMLLE-QFIPXVFZSA-N 0 0 474.538 5.552 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000001450574 553973849 /nfs/dbraw/zinc/97/38/49/553973849.db2.gz WHYYHYDNVVKAGA-QFIPXVFZSA-N 0 0 474.538 5.552 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000001453841 553974197 /nfs/dbraw/zinc/97/41/97/553974197.db2.gz UOYYLPOGQYNCST-BKMJKUGQSA-N 0 0 459.542 5.169 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000001456272 553974429 /nfs/dbraw/zinc/97/44/29/553974429.db2.gz BKATUEUKQNGGGU-MHECFPHRSA-N 0 0 451.588 5.318 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001456171 553974460 /nfs/dbraw/zinc/97/44/60/553974460.db2.gz QQBXBWOSIILNOU-NEKDWFFYSA-N 0 0 465.549 5.497 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000001456576 553974729 /nfs/dbraw/zinc/97/47/29/553974729.db2.gz LYYKDMOZZHNVBS-SSOJOUAXSA-N 0 0 479.598 5.310 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000001456963 553974744 /nfs/dbraw/zinc/97/47/44/553974744.db2.gz IHEAMWFNSHEPHK-NFQMXDRXSA-N 0 0 482.536 5.377 50 30 JKEARN COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)cc1 ZINC000001459845 553975038 /nfs/dbraw/zinc/97/50/38/553975038.db2.gz VLWNINMFDBJAFO-KMRXNPHXSA-N 0 0 467.569 5.519 50 30 JKEARN Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)c(=O)c2c1 ZINC000001459515 553975060 /nfs/dbraw/zinc/97/50/60/553975060.db2.gz MUMHMWOUMKDPOJ-YHAMSUFESA-N 0 0 454.551 6.142 50 30 JKEARN COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(N(C)C)cc2)C3)cc1 ZINC000001459844 553975075 /nfs/dbraw/zinc/97/50/75/553975075.db2.gz VLWNINMFDBJAFO-LYZGTLIUSA-N 0 0 467.569 5.519 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000001458981 553975082 /nfs/dbraw/zinc/97/50/82/553975082.db2.gz OKYRPVOIYOZDOI-SMSORMJASA-N 0 0 490.559 6.503 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000001459850 553975115 /nfs/dbraw/zinc/97/51/15/553975115.db2.gz FQJRLAAISVFINN-DFXYEROKSA-N 0 0 483.587 6.202 50 30 JKEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000001465376 553976297 /nfs/dbraw/zinc/97/62/97/553976297.db2.gz FXOIXGDAWQZLGQ-UHFFFAOYSA-N 0 0 489.597 6.215 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000001467609 553976558 /nfs/dbraw/zinc/97/65/58/553976558.db2.gz WPIUQVLTTCYONZ-AREMUKBSSA-N 0 0 470.569 5.691 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001476891 553976863 /nfs/dbraw/zinc/97/68/63/553976863.db2.gz CEENUDISRMUTTP-QFIPXVFZSA-N 0 0 493.357 5.021 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000001481060 553976884 /nfs/dbraw/zinc/97/68/84/553976884.db2.gz QOMGRRPMWDCDNA-WHLCRQNOSA-N 0 0 485.540 5.900 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1sc2cc(OC)ccc2c1Cl ZINC000001747718 553985765 /nfs/dbraw/zinc/98/57/65/553985765.db2.gz GYIJUAHQLXEZQT-UHFFFAOYSA-N 0 0 473.982 6.122 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 ZINC000001756185 553986233 /nfs/dbraw/zinc/98/62/33/553986233.db2.gz ARNNEYYVZXLIDH-UVHMKAGCSA-N 0 0 477.745 7.520 50 30 JKEARN C=CCN1C(=O)[C@H](Cc2ccc(C)cc2)S/C1=N\N=C\c1ccc(-c2ccc(Cl)cc2)o1 ZINC000001776729 553987814 /nfs/dbraw/zinc/98/78/14/553987814.db2.gz KTEMNUOTJZSOKR-UKAZCEGMSA-N 0 0 463.990 5.971 50 30 JKEARN C=CCN1C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N\N=C\c1ccc(N(C)C)cc1 ZINC000001776050 553987848 /nfs/dbraw/zinc/98/78/48/553987848.db2.gz FHOYKDGPTFBACT-YQAPQDHESA-N 0 0 461.418 5.122 50 30 JKEARN COc1ccc(C2=C(/C=C/C(=O)c3cccs3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000001812057 553992627 /nfs/dbraw/zinc/99/26/27/553992627.db2.gz HNVSPJCUZRAHAY-OMCKQGILSA-N 0 0 494.612 7.448 50 30 JKEARN C=C(C)Cn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000001812505 553992646 /nfs/dbraw/zinc/99/26/46/553992646.db2.gz RLMIFDUYZZFNOA-UHFFFAOYSA-N 0 0 499.680 5.653 50 30 JKEARN COc1ccc(C2=C(/C=C/C(=O)c3cccs3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000001812059 553992670 /nfs/dbraw/zinc/99/26/70/553992670.db2.gz HNVSPJCUZRAHAY-LQYYTUKUSA-N 0 0 494.612 7.448 50 30 JKEARN C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3 ZINC000001818044 553992755 /nfs/dbraw/zinc/99/27/55/553992755.db2.gz XWWXVXOFMDZNFI-UHFFFAOYSA-N 0 0 477.449 5.608 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000001826521 553993328 /nfs/dbraw/zinc/99/33/28/553993328.db2.gz DYYBMYGWJIFGQZ-UHFFFAOYSA-N 0 0 485.653 5.975 50 30 JKEARN Cc1ccc(OCCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc1C ZINC000001838701 553993897 /nfs/dbraw/zinc/99/38/97/553993897.db2.gz KPOHXTICLCVKOU-OGLMXYFKSA-N 0 0 454.599 6.783 50 30 JKEARN CC(C)(C)c1ccc(OCCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc1 ZINC000001864717 553998529 /nfs/dbraw/zinc/99/85/29/553998529.db2.gz FXPWEQOHKNYHEW-NDZAJKAJSA-N 0 0 482.653 7.464 50 30 JKEARN Cc1c(C=NN=c2[nH]c3ccccc3s2)c2ccccc2n1CCCOc1ccc(C(C)(C)C)cc1 ZINC000001866364 553999141 /nfs/dbraw/zinc/99/91/41/553999141.db2.gz FZGMTEQOKPJGOY-AJBULDERSA-N 0 0 496.680 7.772 50 30 JKEARN Cc1cccn2c(=O)c(/C=N/c3cccc(C(F)(F)F)c3)c(Nc3cccc(C(F)(F)F)c3)nc12 ZINC000001877994 554000086 /nfs/dbraw/zinc/00/00/86/554000086.db2.gz PSWGHKYFHFQVFW-IURWMYGYSA-N 0 0 490.407 6.535 50 30 JKEARN Cc1cc2nc(-c3ccc(C)c(/N=C/c4c(O)ccc5cc([N+](=O)[O-])ccc54)c3)oc2c(C)c1 ZINC000001884440 554000373 /nfs/dbraw/zinc/00/03/73/554000373.db2.gz KYJUFNAOEDBVRD-CCVNUDIWSA-N 0 0 451.482 6.938 50 30 JKEARN O=C(Oc1cc(Cl)ccc1Cl)c1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000001883686 554000388 /nfs/dbraw/zinc/00/03/88/554000388.db2.gz FXRSJQLEQMIFSU-OKCVXOCRSA-N 0 0 487.342 7.771 50 30 JKEARN COc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(C)ccc4o3)c2C)c1O ZINC000001883305 554000390 /nfs/dbraw/zinc/00/03/90/554000390.db2.gz DUOWYLGNFSCRKH-BRJLIKDPSA-N 0 0 451.320 6.339 50 30 JKEARN Cc1ccccc1[C@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1/C=N/CCc1c[nH]c2ccccc12 ZINC000001883241 554000394 /nfs/dbraw/zinc/00/03/94/554000394.db2.gz UYCLULDSKHJOAF-HITNULBUSA-N 0 0 494.638 8.356 50 30 JKEARN Cc1cccc(-c2nc3cc(/N=C/c4ccc(OC(=O)c5ccccc5Cl)cc4)ccc3o2)c1 ZINC000001882834 554000449 /nfs/dbraw/zinc/00/04/49/554000449.db2.gz SNDGURYRRIAORO-OCSSWDANSA-N 0 0 466.924 7.426 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)N(c1ccccc1)c1ccccc1)sc1c2CCCC1 ZINC000001888080 554000741 /nfs/dbraw/zinc/00/07/41/554000741.db2.gz RRMSCBATARRNPC-UHFFFAOYSA-N 0 0 487.650 5.980 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccc(C)c(C)c3)c2c1=O ZINC000001896085 554001393 /nfs/dbraw/zinc/00/13/93/554001393.db2.gz ZEHRQDAWBOTCQZ-UHFFFAOYSA-N 0 0 479.602 5.798 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000001897991 554001999 /nfs/dbraw/zinc/00/19/99/554001999.db2.gz DQLXTPPXBOZWAB-UHFFFAOYSA-N 0 0 481.940 5.845 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(Br)cc3)n2)cc1 ZINC000001914970 554003273 /nfs/dbraw/zinc/00/32/73/554003273.db2.gz DZYSLSVJOSZSCD-UHFFFAOYSA-N 0 0 487.422 7.351 50 30 JKEARN O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)c1)c1ccccc1Cl ZINC000001948889 554006037 /nfs/dbraw/zinc/00/60/37/554006037.db2.gz GOHYJRDRYXNNNE-OCSSWDANSA-N 0 0 475.375 7.293 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(Br)c([N+](=O)[O-])c1 ZINC000002053027 554011978 /nfs/dbraw/zinc/01/19/78/554011978.db2.gz XCJWVAZKIJAREC-DEOSSOPVSA-N 0 0 477.358 6.820 50 30 JKEARN C=CCNC(=S)N/N=C/c1cc(Br)c(OCc2cccc3ccccc32)c(OC)c1 ZINC000002053763 554012443 /nfs/dbraw/zinc/01/24/43/554012443.db2.gz OSRJFNCQIDOEEU-VULFUBBASA-N 0 0 484.419 5.174 50 30 JKEARN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C#Cc1ccccc1 ZINC000002054457 554012805 /nfs/dbraw/zinc/01/28/05/554012805.db2.gz VIYZYGGEKVANJN-UHFFFAOYSA-N 0 0 454.345 5.345 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000002055168 554013082 /nfs/dbraw/zinc/01/30/82/554013082.db2.gz GEVAZLMEJGGZFY-LJQANCHMSA-N 0 0 452.378 5.177 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000002055503 554013619 /nfs/dbraw/zinc/01/36/19/554013619.db2.gz DSIVFFWGRJVLEK-FQEVSTJZSA-N 0 0 462.384 5.015 50 30 biogenic,in-vitro JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc([N+](=O)[O-])cc3)c2C#N)cc1 ZINC000002057102 554014581 /nfs/dbraw/zinc/01/45/81/554014581.db2.gz KIUIZJAAZGSNPM-UHFFFAOYSA-N 0 0 453.523 6.496 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000002057113 554014583 /nfs/dbraw/zinc/01/45/83/554014583.db2.gz IHEIRRWBLIQDGO-AREMUKBSSA-N 0 0 475.585 5.059 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000002057114 554014592 /nfs/dbraw/zinc/01/45/92/554014592.db2.gz IHEIRRWBLIQDGO-SANMLTNESA-N 0 0 475.585 5.059 50 30 JKEARN C=CCCCCCCCCC(=O)Oc1c(Br)cc(Br)c2cccnc21 ZINC000002057735 554015060 /nfs/dbraw/zinc/01/50/60/554015060.db2.gz XNPVKGHNKRUKIN-UHFFFAOYSA-N 0 0 469.217 6.972 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002057966 554015320 /nfs/dbraw/zinc/01/53/20/554015320.db2.gz KFJZSLWOLHLILZ-NFQMXDRXSA-N 0 0 476.016 6.578 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002058478 554015363 /nfs/dbraw/zinc/01/53/63/554015363.db2.gz SFQMQPVFPWQVBS-RNWIMVQKSA-N 0 0 484.640 5.990 50 30 JKEARN CCCN(CCC)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 ZINC000002059230 554016071 /nfs/dbraw/zinc/01/60/71/554016071.db2.gz FMJXMNMBDMIYGE-PMERELPUSA-N 0 0 452.642 7.776 50 30 JKEARN N#Cc1c(NC(=O)COc2ccccc2)n(C2CCCCC2)c(-c2ccccc2)c1-c1ccccc1 ZINC000002066403 554020147 /nfs/dbraw/zinc/02/01/47/554020147.db2.gz RXPNGIIGCOVUEX-UHFFFAOYSA-N 0 0 475.592 7.216 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000002066370 554020160 /nfs/dbraw/zinc/02/01/60/554020160.db2.gz QYSAUVJLBJQBBD-OAQYLSRUSA-N 0 0 450.406 6.331 50 30 JKEARN Cc1ccc2oc(-c3ccc(Br)c(/N=C/c4ccc(Br)cc4)c3)nc2c1 ZINC000002067089 554020478 /nfs/dbraw/zinc/02/04/78/554020478.db2.gz SOMHYRJNDCNZOX-WYMPLXKRSA-N 0 0 470.164 7.079 50 30 JKEARN CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000002068350 554021040 /nfs/dbraw/zinc/02/10/40/554021040.db2.gz KSHAEVDEZPRHCI-QYVRTBTHSA-N 0 0 493.603 6.349 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 ZINC000002069349 554021603 /nfs/dbraw/zinc/02/16/03/554021603.db2.gz PVFDSUPRYPHUDW-QFIPXVFZSA-N 0 0 461.524 6.185 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)cc(Cl)c1O ZINC000002073830 554023281 /nfs/dbraw/zinc/02/32/81/554023281.db2.gz OQJJVIOVWVAPAB-GQHTZDRWSA-N 0 0 493.028 7.096 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C ZINC000002073994 554023291 /nfs/dbraw/zinc/02/32/91/554023291.db2.gz GRHSHDFPELOCEA-KMRXNPHXSA-N 0 0 489.612 5.717 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)Nc1ccccc1-2 ZINC000002073856 554023318 /nfs/dbraw/zinc/02/33/18/554023318.db2.gz GGHKHMYFKNHXHW-JOCHJYFZSA-N 0 0 473.514 5.796 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000002073997 554023346 /nfs/dbraw/zinc/02/33/46/554023346.db2.gz GRHSHDFPELOCEA-LYZGTLIUSA-N 0 0 489.612 5.717 50 30 JKEARN Cc1ccc2c(c1)/C(=C1/S/C(=N\c3c(C)cccc3C)N(c3c(C)cccc3C)C1=O)C(=O)N2 ZINC000002073852 554023363 /nfs/dbraw/zinc/02/33/63/554023363.db2.gz CBNVKSMEESDJHR-IOWYOWKASA-N 0 0 467.594 6.360 50 30 JKEARN COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000002075607 554024589 /nfs/dbraw/zinc/02/45/89/554024589.db2.gz XTVOSYJRNTXNGU-HWEHLAKFSA-N 0 0 485.367 5.112 50 30 JKEARN CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002076952 554024809 /nfs/dbraw/zinc/02/48/09/554024809.db2.gz DKVUTBPYWRQMLP-UHFFFAOYSA-N 0 0 451.607 5.799 50 30 JKEARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000002076881 554024822 /nfs/dbraw/zinc/02/48/22/554024822.db2.gz OJHCFIMMXODOPQ-XHOZKXSISA-N 0 0 479.355 5.986 50 30 JKEARN CCN1C(=O)C(=C(c2ccccc2)c2ccccc2)C(C(=O)c2ccccc2)=C1c1ccccc1 ZINC000002077841 554025057 /nfs/dbraw/zinc/02/50/57/554025057.db2.gz FDJVYWMVOYJHEN-UHFFFAOYSA-N 0 0 455.557 6.645 50 30 JKEARN CCCCN1C(=O)C(=C(c2ccccc2)c2ccccc2)C(C(=O)c2ccccc2)=C1c1ccccc1 ZINC000002077849 554025088 /nfs/dbraw/zinc/02/50/88/554025088.db2.gz QMQFQLCMQJRIBO-UHFFFAOYSA-N 0 0 483.611 7.425 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2cc(-c3nc4ccccc4o3)ccc2C)c1O ZINC000002079907 554026708 /nfs/dbraw/zinc/02/67/08/554026708.db2.gz HGUZRPWMMCIOGO-DHRITJCHSA-N 0 0 451.320 6.421 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C2/c3ccccc3NC2=O)C(=O)N1c1ccccc1CC ZINC000002081605 554027414 /nfs/dbraw/zinc/02/74/14/554027414.db2.gz ZKRCNYGJLHHRNV-FBPNTZIXSA-N 0 0 453.567 5.942 50 30 JKEARN CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc1 ZINC000002081613 554027452 /nfs/dbraw/zinc/02/74/52/554027452.db2.gz NIAAUHKRJBSLPB-DSTPSKMHSA-N 0 0 455.627 6.958 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000002082296 554028226 /nfs/dbraw/zinc/02/82/26/554028226.db2.gz JXJUWUZOISSIHE-XMMPIXPASA-N 0 0 484.423 6.383 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 ZINC000002082458 554028558 /nfs/dbraw/zinc/02/85/58/554028558.db2.gz MNWBOCUASXAYNJ-HSZRJFAPSA-N 0 0 472.368 5.584 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002083617 554029079 /nfs/dbraw/zinc/02/90/79/554029079.db2.gz MNCPLWCTAJFJJF-XMMPIXPASA-N 0 0 494.429 5.839 50 30 JKEARN CCc1cccc2c1NC(=O)/C2=C1\S/C(=N\c2cccc(C)c2)N(c2cccc(C)c2)C1=O ZINC000002083808 554029416 /nfs/dbraw/zinc/02/94/16/554029416.db2.gz AVLUDLDQGWCRHI-RZODJIHPSA-N 0 0 453.567 5.997 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C\c3cc(O)ccc3Br)C(=O)N2c2cccc(C)c2)c1 ZINC000002083967 554029761 /nfs/dbraw/zinc/02/97/61/554029761.db2.gz WAWFLPIWEILARW-PZFZXBCHSA-N 0 0 479.399 6.580 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C3c4ccccc4Oc4ccccc43)sc2C1 ZINC000002084457 554030531 /nfs/dbraw/zinc/03/05/31/554030531.db2.gz DOLBLGQYOOPDTG-QGZVFWFLSA-N 0 0 456.611 7.037 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)COc3ccc(Cl)cc3Cl)sc2C1 ZINC000002085566 554031221 /nfs/dbraw/zinc/03/12/21/554031221.db2.gz WCFRGHRCRBTJRW-CYBMUJFWSA-N 0 0 451.419 6.485 50 30 JKEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2c(O)ccc3ccccc32)cc1 ZINC000002085468 554031228 /nfs/dbraw/zinc/03/12/28/554031228.db2.gz IUVMLTLZMJONJT-SANMLTNESA-N 0 0 465.509 5.022 50 30 JKEARN Cc1cccc2c1N(C)C(=O)/C2=C1\S/C(=N\c2c(C)cccc2C)N(c2c(C)cccc2C)C1=O ZINC000002085876 554031398 /nfs/dbraw/zinc/03/13/98/554031398.db2.gz WVXYPLAKVJEZPB-ZWWAJJNPSA-N 0 0 481.621 6.384 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)cc(OC)c1OC ZINC000002092521 554035928 /nfs/dbraw/zinc/03/59/28/554035928.db2.gz ZHGLLDAXBIHKEM-HSIVCTKQSA-N 0 0 474.582 6.138 50 30 JKEARN O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C/c1ccccc1OCc1ccccc1Cl ZINC000002094250 554038150 /nfs/dbraw/zinc/03/81/50/554038150.db2.gz OKHZSSQEOPHRNO-FYJGNVAPSA-N 0 0 455.366 6.464 50 30 JKEARN COc1ccc(OC)c(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1 ZINC000002097976 554041427 /nfs/dbraw/zinc/04/14/27/554041427.db2.gz YPGBSVRTBDIYGI-FMCGGJTJSA-N 0 0 467.315 5.662 50 30 biogenic JKEARN COc1cc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)cc(OC)c1OC ZINC000002103781 554044540 /nfs/dbraw/zinc/04/45/40/554044540.db2.gz LXIMCXIIFSJSSM-FBHDLOMBSA-N 0 0 497.341 5.670 50 30 biogenic JKEARN COc1cc(OC)c(/C=C2\S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)c(OC)c1 ZINC000002104233 554044824 /nfs/dbraw/zinc/04/48/24/554044824.db2.gz QPOPMJMIEIZCIW-SIFZUIMESA-N 0 0 474.582 6.138 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3\N=C(SCc4ccccc4Cl)SC3=O)o2)cc1 ZINC000002114302 554052499 /nfs/dbraw/zinc/05/24/99/554052499.db2.gz DLGCKJCVWMVMPF-MOSHPQCFSA-N 0 0 483.998 6.680 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000002121059 554056020 /nfs/dbraw/zinc/05/60/20/554056020.db2.gz XJACCUPVJPUKKL-UBFHDEFQSA-N 0 0 451.375 5.503 50 30 JKEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000002122092 554056592 /nfs/dbraw/zinc/05/65/92/554056592.db2.gz JJELYHKYDKFDKN-UHFFFAOYSA-N 0 0 454.909 6.543 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Cl)c1)N(C(=O)CC)c1ccccc1-2 ZINC000002122477 554056615 /nfs/dbraw/zinc/05/66/15/554056615.db2.gz ALTPIZLAXNDIRV-QFIPXVFZSA-N 0 0 468.966 5.313 50 30 JKEARN COc1ccc(/N=C2\SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccc(OC)cc2)cc1 ZINC000002122647 554056875 /nfs/dbraw/zinc/05/68/75/554056875.db2.gz HRIGUTWEJJCOER-MSRGCHFVSA-N 0 0 492.604 7.405 50 30 JKEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OC)c(OC(=O)c4ccc(C)cc4)c3)S2)cc1 ZINC000002123308 554057131 /nfs/dbraw/zinc/05/71/31/554057131.db2.gz SZXIZLKIGVYECF-HZHRSRAPSA-N 0 0 474.538 5.123 50 30 JKEARN Cc1ccc(NC(=NCCc2ccccc2)C(=NCCc2ccccc2)Nc2ccc(C)cc2)cc1 ZINC000002123134 554057161 /nfs/dbraw/zinc/05/71/61/554057161.db2.gz LZEJRRBXCKMITM-UHFFFAOYSA-N 0 0 474.652 7.110 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@H]2C)C3=O)cc1OC ZINC000002130216 554059880 /nfs/dbraw/zinc/05/98/80/554059880.db2.gz CVONHWSBCHVSDE-IMVGLAPISA-N 0 0 470.477 5.247 50 30 biogenic JKEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=CC2=Cc4ccccc4O[C@H]2C)C3=O)cc1OC ZINC000002129904 554059955 /nfs/dbraw/zinc/05/99/55/554059955.db2.gz XALGFQUQBPXFIW-QWKVUHSCSA-N 0 0 484.504 5.289 50 30 biogenic JKEARN Cc1cc(-c2ccc(/N=C/c3cccc(Cl)c3)c(C)c2)ccc1/N=C/c1cccc(Cl)c1 ZINC000002133039 554060950 /nfs/dbraw/zinc/06/09/50/554060950.db2.gz MLWUHSOYQFCWFS-LTTYKRRRSA-N 0 0 457.404 8.778 50 30 JKEARN CCN(CC)c1ccc(/C=N/c2ccccc2/N=C/c2ccc(N(CC)CC)cc2O)c(O)c1 ZINC000002133411 554061127 /nfs/dbraw/zinc/06/11/27/554061127.db2.gz JAGCZZIZUSBRSB-CZYCKNNWSA-N 0 0 458.606 6.291 50 30 JKEARN O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)C(Cl)=C1Nc1cccc(C(F)(F)F)c1 ZINC000002143480 554065066 /nfs/dbraw/zinc/06/50/66/554065066.db2.gz GMWLXXMECBKEPT-UHFFFAOYSA-N 0 0 495.206 6.301 50 30 JKEARN Clc1cc(Cl)c(/N=C/c2ccc(/C=N/c3cc(Cl)c(Cl)cc3Cl)cc2)cc1Cl ZINC000002147460 554067001 /nfs/dbraw/zinc/06/70/01/554067001.db2.gz GKTLVESPGDDPFE-YEBYOEETSA-N 0 0 491.032 9.108 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc(Br)cc1 ZINC000002151219 554069604 /nfs/dbraw/zinc/06/96/04/554069604.db2.gz PQNWLQZXPVYMOZ-DEOSSOPVSA-N 0 0 499.408 6.113 50 30 JKEARN O=S(=O)(NCc1ccc(C(F)(F)F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002150848 554069659 /nfs/dbraw/zinc/06/96/59/554069659.db2.gz BARRKLMMKGALNN-UHFFFAOYSA-N 0 0 451.310 5.222 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151129 554069677 /nfs/dbraw/zinc/06/96/77/554069677.db2.gz GZBYUEGSQGKZMZ-SANMLTNESA-N 0 0 483.011 6.621 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccc(C)c(Cl)c3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2)cc1 ZINC000002151267 554069860 /nfs/dbraw/zinc/06/98/60/554069860.db2.gz UBCXOLSPNLRXTD-AREMUKBSSA-N 0 0 483.011 6.621 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 ZINC000002151378 554069883 /nfs/dbraw/zinc/06/98/83/554069883.db2.gz YBHYYZKCNSTJFB-VWLOTQADSA-N 0 0 484.983 6.013 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000002151513 554070276 /nfs/dbraw/zinc/07/02/76/554070276.db2.gz FAKQSQYPJKVSNF-RUZDIDTESA-N 0 0 483.011 6.640 50 30 JKEARN COC(=O)/C=C1\S/C(=N\c2ccc(C(C)(C)C)cc2)N(c2ccc(C(C)(C)C)cc2)C1=O ZINC000002161557 554074726 /nfs/dbraw/zinc/07/47/26/554074726.db2.gz PKVRBMRDWRQSML-SNOYWNDWSA-N 0 0 450.604 6.106 50 30 JKEARN C=CCc1ccccc1OCCSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1 ZINC000002163904 554074834 /nfs/dbraw/zinc/07/48/34/554074834.db2.gz RBCINRMJQBCAJS-UHFFFAOYSA-N 0 0 460.624 6.757 50 30 JKEARN O[C@@](C#CC#C[C@](O)(c1ccccc1)c1ccccc1Cl)(c1ccccc1)c1ccccc1Cl ZINC000002168700 554076118 /nfs/dbraw/zinc/07/61/18/554076118.db2.gz CJETXAUUVYDHTN-KYJUHHDHSA-N 0 0 483.394 6.172 50 30 JKEARN CCOc1ccc2nc(SCC#CCSc3nc4ccc(OCC)cc4s3)sc2c1 ZINC000002171218 554076710 /nfs/dbraw/zinc/07/67/10/554076710.db2.gz DBHHXHWFOZLUQG-UHFFFAOYSA-N 0 0 472.682 6.591 50 30 JKEARN O=C(N[C@H](c1ccccc1F)[C@@H](/N=C/c1ccccc1F)c1ccccc1F)c1ccccc1F ZINC000002172332 554076869 /nfs/dbraw/zinc/07/68/69/554076869.db2.gz NGVGKVUGCWNYSO-VJLCQWMNSA-N 0 0 476.473 6.575 50 30 JKEARN O=S(=O)(c1ccc(/N=C/c2ccc(O)cc2)cc1)c1ccc(/N=C/c2ccc(O)cc2)cc1 ZINC000002171902 554076954 /nfs/dbraw/zinc/07/69/54/554076954.db2.gz KUIJJGXVYHCVMQ-XUIWWLCJSA-N 0 0 456.523 5.432 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3c(C)[nH]c4ccccc43)C(=O)N2C2CCCCC2)cc1 ZINC000002174383 554077178 /nfs/dbraw/zinc/07/71/78/554077178.db2.gz CMGXBKKQCIDHAC-HQKGYENSSA-N 0 0 459.615 6.812 50 30 JKEARN CCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br ZINC000002173539 554077195 /nfs/dbraw/zinc/07/71/95/554077195.db2.gz OIWNVAXRFOAHMZ-UHFFFAOYSA-N 0 0 499.125 8.274 50 30 JKEARN Cc1sc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)c(C#N)c1C ZINC000002181076 554079754 /nfs/dbraw/zinc/07/97/54/554079754.db2.gz VGBMWAIITWPUEQ-UHFFFAOYSA-N 0 0 486.047 5.930 50 30 JKEARN C=C(C)CSc1nc2c(c(=O)n1Cc1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 ZINC000002181975 554080550 /nfs/dbraw/zinc/08/05/50/554080550.db2.gz PIIPGTDLBHILIF-UHFFFAOYSA-N 0 0 472.654 6.393 50 30 JKEARN C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 ZINC000002183439 554081657 /nfs/dbraw/zinc/08/16/57/554081657.db2.gz IMAIIWYPZUMASD-UHFFFAOYSA-N 0 0 493.448 5.308 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002185586 554082735 /nfs/dbraw/zinc/08/27/35/554082735.db2.gz ZTSDKBHUKUTMGP-DCFHFQCYSA-N 0 0 494.031 6.440 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2s1)NCCc1ccccc1 ZINC000002186901 554083615 /nfs/dbraw/zinc/08/36/15/554083615.db2.gz WCINAEHPZFLLKS-OCSSWDANSA-N 0 0 497.645 6.357 50 30 JKEARN CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 ZINC000002188282 554084236 /nfs/dbraw/zinc/08/42/36/554084236.db2.gz FLDOWISORVTVDN-HXUWFJFHSA-N 0 0 474.454 5.189 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002188640 554084591 /nfs/dbraw/zinc/08/45/91/554084591.db2.gz FPHCOVJWPCAUKA-LJAQVGFWSA-N 0 0 499.651 6.746 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cn(Cc2ccccc2)c2ccccc12 ZINC000002188870 554084631 /nfs/dbraw/zinc/08/46/31/554084631.db2.gz GWGPSYLRSDULOF-XIFFEERXSA-N 0 0 482.627 8.152 50 30 JKEARN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc(Cl)cc4)NC3=O)c2C)cc1 ZINC000002189434 554084830 /nfs/dbraw/zinc/08/48/30/554084830.db2.gz BIARFIMAZPSUDV-HMAPJEAMSA-N 0 0 479.989 5.816 50 30 JKEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000002190623 554085580 /nfs/dbraw/zinc/08/55/80/554085580.db2.gz MEIRECCTHBPYPR-RUZDIDTESA-N 0 0 468.638 5.107 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1F ZINC000002190923 554085770 /nfs/dbraw/zinc/08/57/70/554085770.db2.gz XMUGIOXPYCYAQO-MWTRTKDXSA-N 0 0 471.619 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 ZINC000002190917 554085783 /nfs/dbraw/zinc/08/57/83/554085783.db2.gz XZIFMZBKNHGSCB-NYHFZMIOSA-N 0 0 459.658 5.468 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(Cl)c1 ZINC000002190942 554085982 /nfs/dbraw/zinc/08/59/82/554085982.db2.gz NJXVZPFLOKJMLC-SBUREZEXSA-N 0 0 488.074 6.059 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 ZINC000002190958 554086213 /nfs/dbraw/zinc/08/62/13/554086213.db2.gz DBWZWWGEUUDLBT-SBUREZEXSA-N 0 0 471.619 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 ZINC000002190959 554086236 /nfs/dbraw/zinc/08/62/36/554086236.db2.gz DBWZWWGEUUDLBT-GAJHUEQPSA-N 0 0 471.619 5.545 50 30 JKEARN O=C1c2ccccc2C2=Nc3ccc4ccccc4c3[C@@H](c3ccc(OCc4ccccc4F)cc3)C12 ZINC000002191673 554086486 /nfs/dbraw/zinc/08/64/86/554086486.db2.gz QGUYZJWCMUQQLW-GDLZYMKVSA-N 0 0 483.542 7.723 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 ZINC000002191620 554086495 /nfs/dbraw/zinc/08/64/95/554086495.db2.gz LSBFOOZUDHRWIT-QHCPKHFHSA-N 0 0 472.368 5.584 50 30 JKEARN C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3C)c3ccccc32)ccc1C ZINC000002191545 554086567 /nfs/dbraw/zinc/08/65/67/554086567.db2.gz XNKHXCZHBSYCQE-UHFFFAOYSA-N 0 0 470.598 5.347 50 30 JKEARN COC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191781 554086753 /nfs/dbraw/zinc/08/67/53/554086753.db2.gz OZAOSKACZKBUBJ-NPMXOYFQSA-N 0 0 493.551 5.044 50 30 JKEARN O=C(CCc1ccccc1)NC(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000002192591 554087776 /nfs/dbraw/zinc/08/77/76/554087776.db2.gz FCVIBMASYNPQFQ-UHFFFAOYSA-N 0 0 474.323 5.567 50 30 JKEARN COc1cc2c(cc1OC)CN(/C=N/c1oc(-c3ccccc3)c(-c3ccccc3)c1C#N)CC2 ZINC000002194808 554088657 /nfs/dbraw/zinc/08/86/57/554088657.db2.gz UNSIKPNOELTHJK-ZCTHSVRISA-N 0 0 463.537 6.221 50 30 JKEARN C[C@@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1)c1ccccc1 ZINC000002196516 554089642 /nfs/dbraw/zinc/08/96/42/554089642.db2.gz XZPOCNBVUOKVHZ-GJZUVCINSA-N 0 0 489.623 5.573 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000002202163 554091300 /nfs/dbraw/zinc/09/13/00/554091300.db2.gz RICGJCSGYDZKFS-UHFFFAOYSA-N 0 0 467.353 5.220 50 30 JKEARN CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1 ZINC000002202625 554091635 /nfs/dbraw/zinc/09/16/35/554091635.db2.gz MSHXHBTZICZKDB-OLFWJLLRSA-N 0 0 471.586 5.133 50 30 JKEARN N#Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCCC4)cc1 ZINC000002218834 554099495 /nfs/dbraw/zinc/09/94/95/554099495.db2.gz CSJIKRIAMZOAAZ-UHFFFAOYSA-N 0 0 464.015 6.143 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002219981 554100320 /nfs/dbraw/zinc/10/03/20/554100320.db2.gz UVTFTOWHYGHBLT-UHFFFAOYSA-N 0 0 471.626 5.503 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000002221462 554101023 /nfs/dbraw/zinc/10/10/23/554101023.db2.gz MUUCZCYJQDJAMA-UHFFFAOYSA-N 0 0 456.999 5.551 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002220942 554101056 /nfs/dbraw/zinc/10/10/56/554101056.db2.gz FQOMDEJLJZIJAV-UHFFFAOYSA-N 0 0 465.985 5.518 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(C)(C)C ZINC000002221894 554101352 /nfs/dbraw/zinc/10/13/52/554101352.db2.gz HHDVTTFBXWCNEU-UHFFFAOYSA-N 0 0 471.026 5.725 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccccc1Cl ZINC000002225122 554102686 /nfs/dbraw/zinc/10/26/86/554102686.db2.gz IOQPFDWQCNYVMP-UHFFFAOYSA-N 0 0 463.390 5.486 50 30 JKEARN O=C(Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1c2ccccc2Sc2ccccc21 ZINC000002224805 554102777 /nfs/dbraw/zinc/10/27/77/554102777.db2.gz BHSUQDKENANHDC-UHFFFAOYSA-N 0 0 475.525 6.951 50 30 JKEARN O=C(c1ccccc1Cl)C1=C2NC(=O)c3c(-c4ccccc4)csc3N2Cc2ccccc21 ZINC000002230359 554105102 /nfs/dbraw/zinc/10/51/02/554105102.db2.gz ANDDYIOHRULXAC-UHFFFAOYSA-N 0 0 468.965 6.384 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccc4)o3)sc2C1 ZINC000002234042 554106691 /nfs/dbraw/zinc/10/66/91/554106691.db2.gz HELQIQVXHCTBIY-HNNXBMFYSA-N 0 0 452.605 5.552 50 30 aggregator JKEARN CC(C)(C)C(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2ccc(Cl)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2 ZINC000002233884 554106723 /nfs/dbraw/zinc/10/67/23/554106723.db2.gz RCSIOHGUXUDJBV-OAQYLSRUSA-N 0 0 491.337 5.447 50 30 JKEARN COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)cc(OC)c1OC ZINC000002234522 554106987 /nfs/dbraw/zinc/10/69/87/554106987.db2.gz CCRPTKSPKHOSGL-JMIUGGIZSA-N 0 0 466.873 5.201 50 30 JKEARN Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 ZINC000002240109 554109438 /nfs/dbraw/zinc/10/94/38/554109438.db2.gz ALZVBPVSEQHBPK-UHFFFAOYSA-N 0 0 481.552 6.295 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O ZINC000002240801 554109765 /nfs/dbraw/zinc/10/97/65/554109765.db2.gz OIZBHCABONWEMO-BHGWPJFGSA-N 0 0 495.439 5.309 50 30 JKEARN C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)C[C@](C)(CC)OC3 ZINC000002244531 554110508 /nfs/dbraw/zinc/11/05/08/554110508.db2.gz GDPDXOPKXUXYRH-QFIPXVFZSA-N 0 0 486.692 5.468 50 30 JKEARN C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)C[C@@](C)(CC)OC3 ZINC000002244532 554110570 /nfs/dbraw/zinc/11/05/70/554110570.db2.gz GDPDXOPKXUXYRH-JOCHJYFZSA-N 0 0 486.692 5.468 50 30 JKEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1ccccc1-c1ccccc1)CCCC3 ZINC000002245539 554111170 /nfs/dbraw/zinc/11/11/70/554111170.db2.gz CASMIAOZXGHFLL-UHFFFAOYSA-N 0 0 487.650 5.921 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1c(F)cccc1Cl ZINC000002247684 554112483 /nfs/dbraw/zinc/11/24/83/554112483.db2.gz ZAEJLMXJRCALKA-UHFFFAOYSA-N 0 0 482.935 6.195 50 30 JKEARN O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 ZINC000002248035 554112990 /nfs/dbraw/zinc/11/29/90/554112990.db2.gz SYEUAMSTQYNDTJ-CCEZHUSRSA-N 0 0 462.469 5.668 50 30 JKEARN CCCCCCCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(Cl)cc1)c2=O ZINC000002250927 554114943 /nfs/dbraw/zinc/11/49/43/554114943.db2.gz ZUKFGUZORWVWRT-UHFFFAOYSA-N 0 0 488.035 6.665 50 30 JKEARN COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccc(Cl)cc1 ZINC000002251638 554115518 /nfs/dbraw/zinc/11/55/18/554115518.db2.gz GHSTVRZPCDPRMF-JJFYIABZSA-N 0 0 487.802 7.020 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002253854 554117184 /nfs/dbraw/zinc/11/71/84/554117184.db2.gz SYYMDLBPBZDUJJ-UHFFFAOYSA-N 0 0 485.653 5.894 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 ZINC000002255485 554118596 /nfs/dbraw/zinc/11/85/96/554118596.db2.gz WRDKFKCCCWNSID-ATZGPIRCSA-N 0 0 494.574 5.416 50 30 JKEARN Cc1ccc(C(=O)NC2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@@H]3c3ccc(F)cc3)N2)cc1 ZINC000002256624 554119108 /nfs/dbraw/zinc/11/91/08/554119108.db2.gz LMIRQZKDMNCCOV-JOCHJYFZSA-N 0 0 459.912 5.420 50 30 JKEARN C=C(C)Cn1c(SCC(=O)NCCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002257935 554120150 /nfs/dbraw/zinc/12/01/50/554120150.db2.gz AEFGURQZRHGZPY-UHFFFAOYSA-N 0 0 499.680 5.305 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000002258683 554120687 /nfs/dbraw/zinc/12/06/87/554120687.db2.gz XWWSASPJWGXJIL-BQYFSVDLSA-N 0 0 450.007 6.518 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000002261291 554122128 /nfs/dbraw/zinc/12/21/28/554122128.db2.gz NIHGNDBXBLCWFJ-UZHBQURLSA-N 0 0 462.388 5.613 50 30 JKEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002264045 554123678 /nfs/dbraw/zinc/12/36/78/554123678.db2.gz DTFDBTOINYWEDN-XODNFHPESA-N 0 0 475.339 5.608 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc3c(c2)OCCO3)c2nc3ccccc3nc21 ZINC000002264374 554124144 /nfs/dbraw/zinc/12/41/44/554124144.db2.gz PIZLHUIFHUXNIF-UHFFFAOYSA-N 0 0 460.534 5.054 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(N(CC)CC)cc2)c2nc3ccccc3nc12 ZINC000002265745 554124982 /nfs/dbraw/zinc/12/49/82/554124982.db2.gz SVZQASFDZHPLLA-UHFFFAOYSA-N 0 0 473.621 6.129 50 30 JKEARN COc1cccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000002267239 554125528 /nfs/dbraw/zinc/12/55/28/554125528.db2.gz KVLYKDAODMYYQV-UHFFFAOYSA-N 0 0 459.337 5.330 50 30 JKEARN Cc1ccc([C@@H]2c3ccccc3OC(c3cccs3)=C2/C=N/CCc2c[nH]c3ccccc23)cc1 ZINC000002270225 554126520 /nfs/dbraw/zinc/12/65/20/554126520.db2.gz OVHDXYXMRYXKNF-VMCVTNGESA-N 0 0 474.629 7.787 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 ZINC000002273157 554127923 /nfs/dbraw/zinc/12/79/23/554127923.db2.gz WTZUQIVLMDTIDY-SFHVURJKSA-N 0 0 466.672 6.160 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC(C)C)cc2)SC1=S ZINC000002273849 554128157 /nfs/dbraw/zinc/12/81/57/554128157.db2.gz UOYLXBMTJJEYJP-ULJHMMPZSA-N 0 0 489.666 6.351 50 30 JKEARN CCCCOP(=O)(OCCCC)[C@@]1(NS(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21 ZINC000002276008 554128783 /nfs/dbraw/zinc/12/87/83/554128783.db2.gz YTKZIUFDINVYGN-DEOSSOPVSA-N 0 0 491.546 5.397 50 30 JKEARN C=CCSc1nnc2n1c1c(c(=O)n2-c2ccc(OC)cc2)C2(CCCCC2)Cc2ccccc2-1 ZINC000002280769 554130815 /nfs/dbraw/zinc/13/08/15/554130815.db2.gz IIJFYJWLQKXOAF-UHFFFAOYSA-N 0 0 484.625 5.592 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000002283193 554131973 /nfs/dbraw/zinc/13/19/73/554131973.db2.gz GPIFZZMCFGZIKN-WKULSOCRSA-N 0 0 487.899 6.815 50 30 JKEARN COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccccc1 ZINC000002285423 554132903 /nfs/dbraw/zinc/13/29/03/554132903.db2.gz IHSCSODIUGWXHA-UUYOSTAYSA-N 0 0 453.357 6.366 50 30 JKEARN N#Cc1c2c(c(NCc3ccccc3)nc1NCc1ccccc1)CN(Cc1ccccc1)CC2 ZINC000002285967 554132910 /nfs/dbraw/zinc/13/29/10/554132910.db2.gz 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C=CCSc1nnc2n1c1c(c(=O)n2Cc2ccccc2)C2(CCCC2)Cc2ccccc2-1 ZINC000002293739 554136820 /nfs/dbraw/zinc/13/68/20/554136820.db2.gz OBVHJXQFDNUIOE-UHFFFAOYSA-N 0 0 454.599 5.252 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C)C3 ZINC000002294039 554136875 /nfs/dbraw/zinc/13/68/75/554136875.db2.gz VJFBLYSAZAHEMD-KRWDZBQOSA-N 0 0 456.677 6.643 50 30 JKEARN CCOc1ccc(C2=C(/C=N/CCc3c[nH]c4ccccc34)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000002295466 554137557 /nfs/dbraw/zinc/13/75/57/554137557.db2.gz RQQDUZXTKLMGQJ-LAVRQYKWSA-N 0 0 498.626 7.816 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1OC ZINC000002301304 554139630 /nfs/dbraw/zinc/13/96/30/554139630.db2.gz RAYKOEGANGQEAM-UHFFFAOYSA-N 0 0 488.609 5.725 50 30 JKEARN CCCCCCCSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@@](C)(CC)C4 ZINC000002313566 554144354 /nfs/dbraw/zinc/14/43/54/554144354.db2.gz HWSSDZMDLNDPNV-NRFANRHFSA-N 0 0 450.699 6.365 50 30 JKEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1Cl ZINC000002319632 554147001 /nfs/dbraw/zinc/14/70/01/554147001.db2.gz BDYWRCPZUNHGSA-OAQYLSRUSA-N 0 0 467.949 5.019 50 30 JKEARN Cc1cc2nc(N=C(NC(=O)Nc3ccccc3)NC(=O)Nc3ccccc3)nc(C)c2cc1C ZINC000002325895 554149483 /nfs/dbraw/zinc/14/94/83/554149483.db2.gz MVXVXUIOMURZOX-UHFFFAOYSA-N 0 0 467.533 5.186 50 30 JKEARN CC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000002337599 554154803 /nfs/dbraw/zinc/15/48/03/554154803.db2.gz UTPGHJHEAGQVEP-LFUMJXIHSA-N 0 0 466.404 5.846 50 30 JKEARN CCCCCCCCCCOc1ccc(/C=N/n2c(C)nc3c4cc(Cl)ccc4[nH]c3c2=O)cc1 ZINC000002337708 554154849 /nfs/dbraw/zinc/15/48/49/554154849.db2.gz QCMZSCPUVDJFOF-NDZAJKAJSA-N 0 0 493.051 7.241 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1cccc(Br)c1 ZINC000002341630 554156275 /nfs/dbraw/zinc/15/62/75/554156275.db2.gz TZHGHDPKDKEGEF-UHFFFAOYSA-N 0 0 490.426 6.536 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c1=O ZINC000002345394 554158399 /nfs/dbraw/zinc/15/83/99/554158399.db2.gz GEZSMUUSVWCHKU-UHFFFAOYSA-N 0 0 474.008 6.275 50 30 JKEARN O=C(Oc1c2ccccc2c2onc3c2c1C(=O)C=C3Oc1ccccc1)c1cccc(F)c1 ZINC000002347866 554159876 /nfs/dbraw/zinc/15/98/76/554159876.db2.gz FJEBPXDERKODNJ-UHFFFAOYSA-N 0 0 451.409 5.956 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000002348386 554160228 /nfs/dbraw/zinc/16/02/28/554160228.db2.gz USXPEFIPTBHOJD-GIBNYFNHSA-N 0 0 468.940 5.274 50 30 JKEARN C=CCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccs1 ZINC000002349391 554160791 /nfs/dbraw/zinc/16/07/91/554160791.db2.gz QHVPKEZJNRZRPZ-UHFFFAOYSA-N 0 0 488.594 5.226 50 30 JKEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 ZINC000002354178 554163119 /nfs/dbraw/zinc/16/31/19/554163119.db2.gz SFWUBVAVKUYYDR-OKCVXOCRSA-N 0 0 478.556 5.317 50 30 JKEARN C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)CC[C@@H](C(C)(C)C)C3 ZINC000002357244 554164242 /nfs/dbraw/zinc/16/42/42/554164242.db2.gz AUCQKZWWKSCEFH-OAHLLOKOSA-N 0 0 498.747 6.377 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2CCc1ccccc1)CCCC3 ZINC000002359900 554165376 /nfs/dbraw/zinc/16/53/76/554165376.db2.gz CJUPECORRASKIS-UHFFFAOYSA-N 0 0 480.703 6.290 50 30 JKEARN C[C@@H]1Oc2ccccc2C=C1C=C1Oc2cc(OCC(=O)c3ccc(Cl)cc3)ccc2C1=O ZINC000002363239 554166830 /nfs/dbraw/zinc/16/68/30/554166830.db2.gz LXLDVBXOWSRYBM-REWBEUJESA-N 0 0 458.897 5.925 50 30 JKEARN Cc1ccc(N2C(=O)[C@@](NC(=O)c3cccc(Cl)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002368662 554169041 /nfs/dbraw/zinc/16/90/41/554169041.db2.gz DDFRTPIZABSTOC-XMMPIXPASA-N 0 0 490.909 5.369 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccc(Cl)c1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000002370521 554170130 /nfs/dbraw/zinc/17/01/30/554170130.db2.gz XSHJJMIDAIUSMT-XMMPIXPASA-N 0 0 490.909 5.057 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2sc(C)c(C)c2c1=O ZINC000002371063 554170376 /nfs/dbraw/zinc/17/03/76/554170376.db2.gz IJPNVLNJWLDUAS-UHFFFAOYSA-N 0 0 487.956 5.664 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(-c3ccccc3)cc1)sc1c2CCCC1 ZINC000002374688 554172731 /nfs/dbraw/zinc/17/27/31/554172731.db2.gz JNJUSSGRLPGQBT-UHFFFAOYSA-N 0 0 472.635 6.165 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S ZINC000002375936 554173407 /nfs/dbraw/zinc/17/34/07/554173407.db2.gz NCBQKEPKETZTCR-JCMHNJIXSA-N 0 0 461.612 5.634 50 30 JKEARN Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002381328 554175559 /nfs/dbraw/zinc/17/55/59/554175559.db2.gz JPRHQWHBVHPOOZ-VWLOTQADSA-N 0 0 470.491 5.024 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002382554 554176091 /nfs/dbraw/zinc/17/60/91/554176091.db2.gz MDCARFRXQKPLFQ-LQKURTRISA-N 0 0 469.570 5.005 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccs1 ZINC000002386477 554177931 /nfs/dbraw/zinc/17/79/31/554177931.db2.gz GMXHVKPWANGSBO-UHFFFAOYSA-N 0 0 492.470 5.961 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 ZINC000002387517 554178222 /nfs/dbraw/zinc/17/82/22/554178222.db2.gz RIBDKCJETUYDGL-FJEPWZHXSA-N 0 0 482.613 5.338 50 30 JKEARN Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c2nc(C)n(CCc2ccccc2)c3=O)cc1 ZINC000002387781 554178280 /nfs/dbraw/zinc/17/82/80/554178280.db2.gz RRNJKJAZLCXQLE-UXHLAJHPSA-N 0 0 472.552 5.036 50 30 JKEARN CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O ZINC000002394942 554182053 /nfs/dbraw/zinc/18/20/53/554182053.db2.gz IDQMTEPYSNNHKH-UHFFFAOYSA-N 0 0 488.609 5.171 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1nccs1)-c1ccccc1CC21CCCCC1 ZINC000002396160 554182855 /nfs/dbraw/zinc/18/28/55/554182855.db2.gz HMAWPWCIUZSAQH-UHFFFAOYSA-N 0 0 478.643 5.042 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000002396301 554183110 /nfs/dbraw/zinc/18/31/10/554183110.db2.gz LUCCBAOBNFDLCZ-BIZUNTBRSA-N 0 0 484.648 6.047 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Cl)ccc3C2=O)c(OC)c1OC ZINC000002398146 554183851 /nfs/dbraw/zinc/18/38/51/554183851.db2.gz YMGYWEYDXMLCME-MTJSOVHGSA-N 0 0 466.873 5.201 50 30 JKEARN CC(C)(C)C(=O)N[C@]1(C(F)(F)F)C(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC(C)(C)C2 ZINC000002399241 554184732 /nfs/dbraw/zinc/18/47/32/554184732.db2.gz SRJVVSCDSSVOGH-NRFANRHFSA-N 0 0 490.444 5.159 50 30 JKEARN CCOC(=O)C1=NN(c2ccccc2Cl)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002400088 554185285 /nfs/dbraw/zinc/18/52/85/554185285.db2.gz FRMRLPZFLFSSOA-JOCHJYFZSA-N 0 0 474.007 5.455 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002401973 554186401 /nfs/dbraw/zinc/18/64/01/554186401.db2.gz FKGZLJSEMGBBFX-UHFFFAOYSA-N 0 0 469.545 5.025 50 30 JKEARN O=C1c2ccccc2C2=C1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2Cc1ccco1 ZINC000002404217 554187401 /nfs/dbraw/zinc/18/74/01/554187401.db2.gz BEVPCZPJKGJANU-HSZRJFAPSA-N 0 0 452.466 5.402 50 30 JKEARN N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCN(c2ccccc2)CC1 ZINC000002405617 554188246 /nfs/dbraw/zinc/18/82/46/554188246.db2.gz TUHWAHBMXPGDDH-UHFFFAOYSA-N 0 0 470.960 5.772 50 30 JKEARN CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 ZINC000002407136 554189466 /nfs/dbraw/zinc/18/94/66/554189466.db2.gz KRJJFZQNGBYLAL-QFIPXVFZSA-N 0 0 465.557 5.025 50 30 JKEARN CCCCCCCn1c(N)c(S(=O)(=O)c2cc(C)ccc2C)c2nc3ccccc3nc21 ZINC000002407835 554189812 /nfs/dbraw/zinc/18/98/12/554189812.db2.gz PMDRKAWHXFHDPJ-UHFFFAOYSA-N 0 0 450.608 5.587 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000002409993 554191332 /nfs/dbraw/zinc/19/13/32/554191332.db2.gz JKCQDBWZPHHLJJ-UHFFFAOYSA-N 0 0 474.008 6.275 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(CCCC)cc2)c1=O ZINC000002411325 554191998 /nfs/dbraw/zinc/19/19/98/554191998.db2.gz HQXZLVADJLWPIS-UHFFFAOYSA-N 0 0 467.617 6.597 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(CC)c2)c1=O ZINC000002411054 554192053 /nfs/dbraw/zinc/19/20/53/554192053.db2.gz YLMDQFNOYMIGOW-UHFFFAOYSA-N 0 0 453.590 6.125 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 ZINC000002413667 554193634 /nfs/dbraw/zinc/19/36/34/554193634.db2.gz QIZZNYYRYQWFCB-HXUWFJFHSA-N 0 0 479.945 5.175 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000002415172 554194462 /nfs/dbraw/zinc/19/44/62/554194462.db2.gz XUKXOPJYWNLUIO-QHCPKHFHSA-N 0 0 494.872 5.200 50 30 JKEARN COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc32)cc1 ZINC000002418056 554196545 /nfs/dbraw/zinc/19/65/45/554196545.db2.gz AJNRCCCDNGAYMG-MUFRIFMGSA-N 0 0 499.596 5.014 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 ZINC000002418609 554196862 /nfs/dbraw/zinc/19/68/62/554196862.db2.gz AVJLYKCVHGHSEO-FQEVSTJZSA-N 0 0 479.945 5.175 50 30 JKEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1 ZINC000002418423 554196894 /nfs/dbraw/zinc/19/68/94/554196894.db2.gz BOSMXIJRKPFBQU-RWPZCVJISA-N 0 0 464.916 5.128 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 ZINC000002424512 554200438 /nfs/dbraw/zinc/20/04/38/554200438.db2.gz WVUHSHZGLQWMOO-FQEVSTJZSA-N 0 0 464.930 5.526 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c(OC)c1 ZINC000002425619 554201269 /nfs/dbraw/zinc/20/12/69/554201269.db2.gz RKAGGCHHEWUGRY-QRQIAZFYSA-N 0 0 493.515 6.657 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2C)SC1=S ZINC000002431249 554205253 /nfs/dbraw/zinc/20/52/53/554205253.db2.gz GCZSYWVNJWDHSQ-HAHDFKILSA-N 0 0 475.639 6.022 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000002432835 554205888 /nfs/dbraw/zinc/20/58/88/554205888.db2.gz QRBBYHNOXSGAKP-JOCHJYFZSA-N 0 0 458.539 5.489 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)sc2C1 ZINC000002434885 554207139 /nfs/dbraw/zinc/20/71/39/554207139.db2.gz QYLHXFGEZWNUGV-HXUWFJFHSA-N 0 0 482.605 6.796 50 30 JKEARN COc1ccc(OC)c(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c1 ZINC000002436627 554207767 /nfs/dbraw/zinc/20/77/67/554207767.db2.gz FOOXEZFBIWFZFJ-RMORIDSASA-N 0 0 457.309 6.206 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc(Cl)cc3)ccc2C1=O ZINC000002440283 554209566 /nfs/dbraw/zinc/20/95/66/554209566.db2.gz FZWDSXWVTXCCQE-MYKKPKGFSA-N 0 0 452.890 5.561 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(Cl)cc1 ZINC000002443163 554211167 /nfs/dbraw/zinc/21/11/67/554211167.db2.gz ODOFSGCIYDUVPR-UHFFFAOYSA-N 0 0 476.989 6.308 50 30 JKEARN CCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(C)c2)c1=O ZINC000002447085 554214227 /nfs/dbraw/zinc/21/42/27/554214227.db2.gz QTAVNMAGOJPIID-OGLMXYFKSA-N 0 0 452.562 5.374 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccc1OC ZINC000002447011 554214248 /nfs/dbraw/zinc/21/42/48/554214248.db2.gz XCXSIBMTWYAWLH-UHFFFAOYSA-N 0 0 482.915 5.543 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000002448951 554216024 /nfs/dbraw/zinc/21/60/24/554216024.db2.gz OXGIPGKXZQPKCS-NRFANRHFSA-N 0 0 478.957 5.834 50 30 JKEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([C@H](C)CC)cc1 ZINC000002450185 554217456 /nfs/dbraw/zinc/21/74/56/554217456.db2.gz MVQFKXDLGWZHTP-LJQANCHMSA-N 0 0 450.608 5.596 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002450520 554217886 /nfs/dbraw/zinc/21/78/86/554217886.db2.gz YUOBPGBMMRQKND-UHFFFAOYSA-N 0 0 482.653 6.826 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(Cl)c1 ZINC000002450786 554218260 /nfs/dbraw/zinc/21/82/60/554218260.db2.gz YYKFOYGUEIRNDA-UHFFFAOYSA-N 0 0 463.788 5.278 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccc(Cl)c1 ZINC000002452849 554219944 /nfs/dbraw/zinc/21/99/44/554219944.db2.gz FCIGDTFTGVNSKK-UHFFFAOYSA-N 0 0 477.815 5.586 50 30 JKEARN CCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Br)c2)C2=C1CC(C)(C)CC2=O ZINC000002482248 554226187 /nfs/dbraw/zinc/22/61/87/554226187.db2.gz GMJJULXTJCVPGD-UHFFFAOYSA-N 0 0 472.423 5.860 50 30 JKEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1)c1cccc(Br)c1 ZINC000002506378 554230659 /nfs/dbraw/zinc/23/06/59/554230659.db2.gz XXDWHVIOAQGZDP-ZMOGYAJESA-N 0 0 472.339 5.128 50 30 JKEARN CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1 ZINC000002508297 554231254 /nfs/dbraw/zinc/23/12/54/554231254.db2.gz GBIHOLCMZGAKNG-RPWUZVMVSA-N 0 0 451.469 6.628 50 30 in-vitro JKEARN CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(F)cc2)cc1 ZINC000002531778 554232918 /nfs/dbraw/zinc/23/29/18/554232918.db2.gz FVNSEIHFIGJGEH-STBIYBPSSA-N 0 0 487.556 5.917 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 ZINC000002531214 554232946 /nfs/dbraw/zinc/23/29/46/554232946.db2.gz SEQPGJYIPRYLCN-AFUMVMLFSA-N 0 0 455.967 5.257 50 30 JKEARN C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000002532902 554233169 /nfs/dbraw/zinc/23/31/69/554233169.db2.gz AHAMNRVGRRKZQN-UHFFFAOYSA-N 0 0 478.565 5.814 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002542068 554233857 /nfs/dbraw/zinc/23/38/57/554233857.db2.gz CDDLSPCRYBWBGS-NFQMXDRXSA-N 0 0 486.974 6.479 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000002542727 554234060 /nfs/dbraw/zinc/23/40/60/554234060.db2.gz SZQSUIVWQOMAHN-RWPZCVJISA-N 0 0 477.948 6.172 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc32)c1 ZINC000002543012 554234399 /nfs/dbraw/zinc/23/43/99/554234399.db2.gz YCCPLLWTOUNVAQ-LQKURTRISA-N 0 0 473.985 6.341 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2OCC)cc1 ZINC000002542968 554234417 /nfs/dbraw/zinc/23/44/17/554234417.db2.gz LKMTVMUERRKEGQ-JVWAILMASA-N 0 0 498.004 5.677 50 30 JKEARN CCOc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002543850 554234425 /nfs/dbraw/zinc/23/44/25/554234425.db2.gz QKRUFPJLNNLMIT-VULFUBBASA-N 0 0 471.941 5.418 50 30 JKEARN O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1)c1ccccc1Cl ZINC000002543800 554234458 /nfs/dbraw/zinc/23/44/58/554234458.db2.gz IPSUUXHCIATRDO-ZMOGYAJESA-N 0 0 488.794 5.642 50 30 JKEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1ccc(Cl)cc1Cl ZINC000002543789 554234519 /nfs/dbraw/zinc/23/45/19/554234519.db2.gz MEBYPASJERDFAN-BRJLIKDPSA-N 0 0 478.788 6.187 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2c(OC(=O)c3ccc(C)cc3)ccc3ccccc32)cc1 ZINC000002544448 554234629 /nfs/dbraw/zinc/23/46/29/554234629.db2.gz MHYDJRXYZHOZBC-OGLMXYFKSA-N 0 0 469.566 5.697 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2c(OC(=O)c3ccc(OC)cc3)ccc3ccccc32)cc1 ZINC000002544535 554234692 /nfs/dbraw/zinc/23/46/92/554234692.db2.gz CEWNRVIMKYTKEM-OGLMXYFKSA-N 0 0 485.565 5.397 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(F)cc2)cc1 ZINC000002544515 554234707 /nfs/dbraw/zinc/23/47/07/554234707.db2.gz CNZCLOVQHZSFAY-LQKURTRISA-N 0 0 457.530 5.827 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1Cl ZINC000002544453 554234724 /nfs/dbraw/zinc/23/47/24/554234724.db2.gz BUAGGBVUNIQQAM-RWPZCVJISA-N 0 0 494.403 6.686 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000002544476 554234752 /nfs/dbraw/zinc/23/47/52/554234752.db2.gz CTEZFGZXTLENOK-WPWMEQJKSA-N 0 0 455.539 5.388 50 30 JKEARN CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/c1c2c(ccc1O)oc1c2CCCC1 ZINC000002589667 554238390 /nfs/dbraw/zinc/23/83/90/554238390.db2.gz YYBFKKZWZQEFAO-CCVNUDIWSA-N 0 0 459.567 6.981 50 30 JKEARN Brc1ccc(OCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc1 ZINC000002594231 554239373 /nfs/dbraw/zinc/23/93/73/554239373.db2.gz ZRYMWARMZOHEOC-CVKSISIWSA-N 0 0 491.414 6.539 50 30 JKEARN COc1ccc(OCCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc1 ZINC000002594402 554239584 /nfs/dbraw/zinc/23/95/84/554239584.db2.gz FMYLCPRZHWRXGK-WPWMEQJKSA-N 0 0 456.571 6.175 50 30 JKEARN COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Cl)c2)C2=C1CC(C)(C)CC2=O ZINC000002602895 554240423 /nfs/dbraw/zinc/24/04/23/554240423.db2.gz HAVYIQQWPJMUQP-UHFFFAOYSA-N 0 0 457.998 5.378 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 ZINC000002620523 554245122 /nfs/dbraw/zinc/24/51/22/554245122.db2.gz XKVCKDGNNPMQEH-UHFFFAOYSA-N 0 0 489.000 5.387 50 30 JKEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc21 ZINC000002621136 554246063 /nfs/dbraw/zinc/24/60/63/554246063.db2.gz FGTBRAKZVRBUCE-UHFFFAOYSA-N 0 0 472.545 5.483 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccccc1 ZINC000002624185 554248215 /nfs/dbraw/zinc/24/82/15/554248215.db2.gz QWRNRXXAQGWDMA-UHFFFAOYSA-N 0 0 457.534 5.112 50 30 JKEARN N#Cc1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000002624127 554248230 /nfs/dbraw/zinc/24/82/30/554248230.db2.gz UOOVUFSKTIMFLG-UHFFFAOYSA-N 0 0 486.500 5.068 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OCC)cc2)c1C ZINC000002624666 554248740 /nfs/dbraw/zinc/24/87/40/554248740.db2.gz KJIQFUUQWZKXFU-UHFFFAOYSA-N 0 0 473.602 5.307 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccs3)n1Cc1ccccc1)CCCC2 ZINC000002629527 554252119 /nfs/dbraw/zinc/25/21/19/554252119.db2.gz DQLAOKKRHNXZES-UHFFFAOYSA-N 0 0 491.667 5.598 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002634302 554255220 /nfs/dbraw/zinc/25/52/20/554255220.db2.gz AZRSCDBWZUCKKP-UHFFFAOYSA-N 0 0 463.607 5.118 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1cccc(C)c1 ZINC000002636921 554257231 /nfs/dbraw/zinc/25/72/31/554257231.db2.gz QROLWRPPSONMGM-RUZDIDTESA-N 0 0 468.626 6.528 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4C(F)(F)F)c3n2)c(F)c1 ZINC000002638330 554258531 /nfs/dbraw/zinc/25/85/31/554258531.db2.gz FDJPSHJXMKYGCM-UHFFFAOYSA-N 0 0 469.360 6.581 50 30 JKEARN COc1ccccc1N(CCC#N)C(=O)CSc1ncnc2sc(-c3ccccc3)cc21 ZINC000002639267 554258852 /nfs/dbraw/zinc/25/88/52/554258852.db2.gz NHZSPBLNXRMLKZ-UHFFFAOYSA-N 0 0 460.584 5.406 50 30 JKEARN C=CCn1c(=O)c2ccccc2nc1S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 ZINC000002640924 554260391 /nfs/dbraw/zinc/26/03/91/554260391.db2.gz LGRCWLGKRPGQDB-RUZDIDTESA-N 0 0 451.551 5.780 50 30 JKEARN C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000002643153 554261535 /nfs/dbraw/zinc/26/15/35/554261535.db2.gz PQICFZLXMIUZBY-CQSZACIVSA-N 0 0 450.589 5.111 50 30 JKEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Oc2ccccc2)cc1 ZINC000002643460 554261843 /nfs/dbraw/zinc/26/18/43/554261843.db2.gz AQCCFIDHQWVVTI-NDEPHWFRSA-N 0 0 498.608 5.325 50 30 JKEARN Cc1ccc(C)c(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2ccccc2Cl)c1 ZINC000002645990 554263568 /nfs/dbraw/zinc/26/35/68/554263568.db2.gz UNRZPYKZUZERHS-XMMPIXPASA-N 0 0 468.026 5.351 50 30 JKEARN N#CCCN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc(F)cc1 ZINC000002646836 554264224 /nfs/dbraw/zinc/26/42/24/554264224.db2.gz NHFDDMYYUXYIDJ-UHFFFAOYSA-N 0 0 457.530 6.187 50 30 JKEARN CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000002658816 554273172 /nfs/dbraw/zinc/27/31/72/554273172.db2.gz AELLXAKIVBHZNC-UHFFFAOYSA-N 0 0 486.018 5.229 50 30 JKEARN O=C(OCC#CCOC(=O)c1sc2ccccc2c1Cl)c1sc2ccccc2c1Cl ZINC000002665317 554278244 /nfs/dbraw/zinc/27/82/44/554278244.db2.gz IHNTWTUBECYJIY-UHFFFAOYSA-N 0 0 475.374 6.440 50 30 JKEARN C=CCN1C(=O)[C@H](Cc2cc(Cl)ccc2Cl)S/C1=N/N=C/c1ccc(OC)c(OC)c1 ZINC000002669203 554279277 /nfs/dbraw/zinc/27/92/77/554279277.db2.gz YMECEIKDYMOJIW-PQSQLZRBSA-N 0 0 478.401 5.073 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1)sc1c2CCCC1 ZINC000002671032 554279338 /nfs/dbraw/zinc/27/93/38/554279338.db2.gz MKAFNMBUOWZPBO-UHFFFAOYSA-N 0 0 495.548 5.152 50 30 JKEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1ccc(-c2ccccc2)cc1)CCC3 ZINC000002680325 554281844 /nfs/dbraw/zinc/28/18/44/554281844.db2.gz OAHQVRMGOBDCTC-UHFFFAOYSA-N 0 0 473.623 5.531 50 30 JKEARN N#Cc1ccccc1Cn1c2sc3c(c2c(=O)n(-c2ccc(Cl)cc2)c1=O)CCCCC3 ZINC000002686478 554283010 /nfs/dbraw/zinc/28/30/10/554283010.db2.gz LBEUXAUDHFVMNO-UHFFFAOYSA-N 0 0 461.974 5.056 50 30 JKEARN O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1/N=C/c1ccc(Br)cc1 ZINC000002688391 554284224 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Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)cc1C ZINC000002736311 554319487 /nfs/dbraw/zinc/31/94/87/554319487.db2.gz KVHSCOLJRSPKIH-MRXNPFEDSA-N 0 0 451.595 6.829 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3ccc(Br)s3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000002740405 554321273 /nfs/dbraw/zinc/32/12/73/554321273.db2.gz UQFZIPHSXWLUFN-ZZSQQICMSA-N 0 0 469.429 6.936 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)sc2C1 ZINC000002741999 554322194 /nfs/dbraw/zinc/32/21/94/554322194.db2.gz QGRRVZOGVFKQPW-IBGZPJMESA-N 0 0 465.622 7.238 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)sc2C1 ZINC000002742615 554322664 /nfs/dbraw/zinc/32/26/64/554322664.db2.gz ZJXSHXNNQMCSKH-HXUWFJFHSA-N 0 0 479.649 7.628 50 30 JKEARN COc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc43)c2C#N)cc1 ZINC000002743833 554323009 /nfs/dbraw/zinc/32/30/09/554323009.db2.gz FJCIDNKSNMUFFC-UHFFFAOYSA-N 0 0 479.561 6.973 50 30 JKEARN 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CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC(C)C ZINC000002757601 554329037 /nfs/dbraw/zinc/32/90/37/554329037.db2.gz ZHJORMNPSIMQCL-RBTNQOKQSA-N 0 0 489.612 5.797 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002757635 554329177 /nfs/dbraw/zinc/32/91/77/554329177.db2.gz GOXPZNDMCLBCHX-CCLHPLFOSA-N 0 0 494.006 6.717 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002757728 554329276 /nfs/dbraw/zinc/32/92/76/554329276.db2.gz CHDLRQNXTGFNAS-NFQMXDRXSA-N 0 0 492.015 6.283 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc21 ZINC000002757658 554329342 /nfs/dbraw/zinc/32/93/42/554329342.db2.gz ALNREXGABLYHAY-IADCTJSHSA-N 0 0 497.660 6.498 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002757908 554329346 /nfs/dbraw/zinc/32/93/46/554329346.db2.gz REWDVTGENHXHJC-JIPXPUAJSA-N 0 0 476.016 6.578 50 30 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CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000002762180 554332193 /nfs/dbraw/zinc/33/21/93/554332193.db2.gz HNXMTUPLJVDEIL-BCHFMIIMSA-N 0 0 481.614 5.255 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000002762181 554332199 /nfs/dbraw/zinc/33/21/99/554332199.db2.gz HNXMTUPLJVDEIL-NIYFSFCBSA-N 0 0 481.614 5.255 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC ZINC000002765645 554333417 /nfs/dbraw/zinc/33/34/17/554333417.db2.gz FINYWJVWWNXNIP-GKVSMKOHSA-N 0 0 493.625 5.613 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1 ZINC000002769615 554335731 /nfs/dbraw/zinc/33/57/31/554335731.db2.gz KFWGZPPBYQDVLT-JOCHJYFZSA-N 0 0 461.436 5.018 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)sc2C1 ZINC000002769845 554335799 /nfs/dbraw/zinc/33/57/99/554335799.db2.gz MVMKGKGUUCYXDN-ZDUSSCGKSA-N 0 0 463.513 5.644 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(F)cc1 ZINC000002771810 554336738 /nfs/dbraw/zinc/33/67/38/554336738.db2.gz DBSAYPQIWNRFFO-MZNJEOGPSA-N 0 0 469.940 5.030 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1Cl ZINC000002772127 554337449 /nfs/dbraw/zinc/33/74/49/554337449.db2.gz UPHSNEKDYHGIRW-HFJWLAOPSA-N 0 0 496.003 5.672 50 30 JKEARN C=CCN(CC=C)C(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc21 ZINC000002773113 554338077 /nfs/dbraw/zinc/33/80/77/554338077.db2.gz HIICWAWQCZEYQU-UHFFFAOYSA-N 0 0 463.419 6.776 50 30 JKEARN CCc1ccc(-c2c(C)sc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc43)c2C#N)cc1 ZINC000002773553 554338114 /nfs/dbraw/zinc/33/81/14/554338114.db2.gz QJSBEMYYQDOCOE-UHFFFAOYSA-N 0 0 477.589 7.527 50 30 JKEARN CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCc1ccccc1Cl ZINC000002773805 554338123 /nfs/dbraw/zinc/33/81/23/554338123.db2.gz DLDFSKHIKQKQHZ-SANMLTNESA-N 0 0 476.960 5.672 50 30 JKEARN COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1OC(C)C ZINC000002773361 554338171 /nfs/dbraw/zinc/33/81/71/554338171.db2.gz IYQLMYOPOMYXJW-DEOSSOPVSA-N 0 0 476.960 5.784 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002775308 554338819 /nfs/dbraw/zinc/33/88/19/554338819.db2.gz VPDZIEPLPHDLPN-RXFWQSSRSA-N 0 0 479.020 5.721 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002775459 554338841 /nfs/dbraw/zinc/33/88/41/554338841.db2.gz TURBGGWVSGUIDL-VWLOTQADSA-N 0 0 477.626 5.635 50 30 biogenic JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002775392 554338859 /nfs/dbraw/zinc/33/88/59/554338859.db2.gz AKISHPAFWCATEC-ZBLYBZFDSA-N 0 0 459.561 6.063 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002775751 554339208 /nfs/dbraw/zinc/33/92/08/554339208.db2.gz UDHZHXKJURZATN-NLFFAJNJSA-N 0 0 492.597 5.253 50 30 JKEARN 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N#Cc1c(-c2ccc(F)cc2)cc(C(F)(F)F)nc1SCc1cn2cc(Cl)cc(Cl)c2n1 ZINC000002783914 554343125 /nfs/dbraw/zinc/34/31/25/554343125.db2.gz CSZUKSLKQQHRCG-UHFFFAOYSA-N 0 0 497.304 7.025 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002788685 554345432 /nfs/dbraw/zinc/34/54/32/554345432.db2.gz VXHJHVFOLDQHDX-NLFFAJNJSA-N 0 0 482.045 5.998 50 30 JKEARN CC[C@@H](C)c1ccc(-c2c(C)sc(NC(=O)c3cc4cc(Cl)ccc4oc3=O)c2C#N)cc1 ZINC000002789360 554345807 /nfs/dbraw/zinc/34/58/07/554345807.db2.gz MZLHAZKIAHRFAI-CQSZACIVSA-N 0 0 476.985 7.121 50 30 JKEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(Cl)cc1C ZINC000002792224 554347736 /nfs/dbraw/zinc/34/77/36/554347736.db2.gz ZCZOZYNSSCNCJS-YSURURNPSA-N 0 0 452.914 5.369 50 30 JKEARN COc1ccccc1OCc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 ZINC000002793602 554349253 /nfs/dbraw/zinc/34/92/53/554349253.db2.gz UMHGJOJQLPHDOQ-HXUWFJFHSA-N 0 0 474.626 6.611 50 30 JKEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1 ZINC000002796623 554350812 /nfs/dbraw/zinc/35/08/12/554350812.db2.gz SNXQQBHSRIUNPI-OAQYLSRUSA-N 0 0 475.402 5.205 50 30 JKEARN O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)Nc1cccc(C(F)(F)F)c1 ZINC000002798999 554352176 /nfs/dbraw/zinc/35/21/76/554352176.db2.gz WUGOHOSUIXILPR-UHFFFAOYSA-N 0 0 475.389 6.051 50 30 JKEARN C=CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1OC ZINC000002801217 554353245 /nfs/dbraw/zinc/35/32/45/554353245.db2.gz BLLHMQNQXKIHCK-UYRXBGFRSA-N 0 0 489.391 5.313 50 30 JKEARN Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1C#N ZINC000002802434 554353968 /nfs/dbraw/zinc/35/39/68/554353968.db2.gz WJXAGPMFYQBHNW-UHFFFAOYSA-N 0 0 451.804 5.266 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N2c2cccc(C)c2)c1 ZINC000002807310 554357474 /nfs/dbraw/zinc/35/74/74/554357474.db2.gz QXBGVHPRCYAMCX-WITODYBWSA-N 0 0 490.628 7.691 50 30 JKEARN O=C1C[C@@H](SC(=NCCc2ccccc2)Nc2cccc(Cl)c2)C(=O)N1c1ccc(F)cc1 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COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cc(Br)ccc1F ZINC000002844594 554375130 /nfs/dbraw/zinc/37/51/30/554375130.db2.gz RHLIUDHUUOIWOW-RCDICMHDSA-N 0 0 488.328 5.262 50 30 JKEARN N#CCCn1cc(CN(Cc2ccccc2)C(=O)c2ccccc2)c(-c2ccc(Br)cc2)n1 ZINC000002845481 554375702 /nfs/dbraw/zinc/37/57/02/554375702.db2.gz RGFBGQZVABDSML-UHFFFAOYSA-N 0 0 499.412 6.069 50 30 JKEARN CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000002847073 554376615 /nfs/dbraw/zinc/37/66/15/554376615.db2.gz HZCIUDLTRWXEGP-GOSISDBHSA-N 0 0 493.702 5.704 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1 ZINC000002849453 554377656 /nfs/dbraw/zinc/37/76/56/554377656.db2.gz ABIAONRBDLIDLI-PMOQBDJRSA-N 0 0 493.625 5.242 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000002849369 554377691 /nfs/dbraw/zinc/37/76/91/554377691.db2.gz KLXDBTYZPUDLHB-QFIPXVFZSA-N 0 0 498.052 5.284 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000002849368 554377756 /nfs/dbraw/zinc/37/77/56/554377756.db2.gz KLXDBTYZPUDLHB-JOCHJYFZSA-N 0 0 498.052 5.284 50 30 JKEARN C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C ZINC000002850827 554378588 /nfs/dbraw/zinc/37/85/88/554378588.db2.gz SEDUGILLASGGMU-UHFFFAOYSA-N 0 0 452.649 5.554 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)SC1=S ZINC000002852165 554380366 /nfs/dbraw/zinc/38/03/66/554380366.db2.gz UPRJQMHKULRUBX-YBFXNURJSA-N 0 0 466.411 5.968 50 30 JKEARN Cc1nc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nc2c1CCCC2 ZINC000002854012 554381882 /nfs/dbraw/zinc/38/18/82/554381882.db2.gz NHDJBRGCNKNWIP-UHFFFAOYSA-N 0 0 480.593 6.193 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccc(OC)cc1 ZINC000002858099 554384670 /nfs/dbraw/zinc/38/46/70/554384670.db2.gz AEVXFXTYNNSKQK-UHFFFAOYSA-N 0 0 483.808 5.831 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(C)c(Cl)c1 ZINC000002859239 554385550 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CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1 ZINC000003221999 554432770 /nfs/dbraw/zinc/43/27/70/554432770.db2.gz FOUAQVHBLOYCFW-UHFFFAOYSA-N 0 0 488.016 6.314 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CCCCC2)cc1 ZINC000003278832 554441476 /nfs/dbraw/zinc/44/14/76/554441476.db2.gz AFRLXDQFQFYBKH-UHFFFAOYSA-N 0 0 496.434 5.815 50 30 JKEARN Cc1cc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)ccc1Br ZINC000003287730 554443788 /nfs/dbraw/zinc/44/37/88/554443788.db2.gz RJLWYJYMPIHAGG-UHFFFAOYSA-N 0 0 481.371 5.576 50 30 JKEARN Cc1cc(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(C)n1Cc1cccs1 ZINC000003294392 554445582 /nfs/dbraw/zinc/44/55/82/554445582.db2.gz HVJXZTLCMZFRCI-UHFFFAOYSA-N 0 0 486.618 6.277 50 30 JKEARN Cc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1Cl ZINC000003321420 554450958 /nfs/dbraw/zinc/45/09/58/554450958.db2.gz YNEVFEYQBQEPPL-OAHLLOKOSA-N 0 0 492.069 6.698 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003357070 554457541 /nfs/dbraw/zinc/45/75/41/554457541.db2.gz KJIASTQEBZMKDH-UHFFFAOYSA-N 0 0 488.446 5.882 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2nnc(Cc3cccc4ccccc43)n2C2CCCCC2)c1 ZINC000003359585 554458303 /nfs/dbraw/zinc/45/83/03/554458303.db2.gz JIFMVDJNDOJLSE-UHFFFAOYSA-N 0 0 481.625 6.130 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2oc3ccccc3c2CSCc2ccccc2)c(C#N)c1C ZINC000003383473 554461332 /nfs/dbraw/zinc/46/13/32/554461332.db2.gz VORVECSJEZSZIN-UHFFFAOYSA-N 0 0 490.606 6.537 50 30 JKEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000003417234 554462548 /nfs/dbraw/zinc/46/25/48/554462548.db2.gz WTALMQFTHFQPHK-UHFFFAOYSA-N 0 0 497.985 5.666 50 30 JKEARN COc1ccc(-c2c3c(C)nn(-c4ccc(Cl)cc4)c3nc(-c3ccccc3)c2C#N)cc1 ZINC000003418764 554462618 /nfs/dbraw/zinc/46/26/18/554462618.db2.gz NPFJQZWBNJGWEX-UHFFFAOYSA-N 0 0 450.929 6.597 50 30 JKEARN Cc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4S[C@]32c2ccccc2)cc1 ZINC000003772522 554470569 /nfs/dbraw/zinc/47/05/69/554470569.db2.gz BIYMQHDYSXKKFC-SSEXGKCCSA-N 0 0 474.585 6.393 50 30 JKEARN CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1 ZINC000003963015 554471889 /nfs/dbraw/zinc/47/18/89/554471889.db2.gz GYCPCOJTCINIFZ-OXJNMPFZSA-N 0 0 477.521 5.474 50 30 in-vitro JKEARN Cc1cccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)c1 ZINC000004089330 554472594 /nfs/dbraw/zinc/47/25/94/554472594.db2.gz VRJCTZHIFQKKND-SCMILFJUSA-N 0 0 457.624 6.212 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc(O)cc2)N(CCc2ccccc2)C1=O ZINC000004089379 554472776 /nfs/dbraw/zinc/47/27/76/554472776.db2.gz RQYOIQJHRCCQTQ-SLJQUXCSSA-N 0 0 459.596 5.609 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2CCc2ccccc2)c1 ZINC000004089403 554472874 /nfs/dbraw/zinc/47/28/74/554472874.db2.gz MNQIGKXYRJNHBX-CNPBBGJZSA-N 0 0 492.069 6.865 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2CCc2ccccc2)cc1 ZINC000004089405 554472905 /nfs/dbraw/zinc/47/29/05/554472905.db2.gz GXAJMPYVISKLPW-CNPBBGJZSA-N 0 0 492.069 6.865 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000004126046 554475659 /nfs/dbraw/zinc/47/56/59/554475659.db2.gz CQDMDIVZDVMDOP-RUZDIDTESA-N 0 0 456.542 5.266 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000004126057 554475727 /nfs/dbraw/zinc/47/57/27/554475727.db2.gz TYETVIFCTVPFNN-DEOSSOPVSA-N 0 0 474.944 5.387 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000004126056 554475751 /nfs/dbraw/zinc/47/57/51/554475751.db2.gz TYETVIFCTVPFNN-XMMPIXPASA-N 0 0 474.944 5.387 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4cccc(Cl)c4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000004793498 554480712 /nfs/dbraw/zinc/48/07/12/554480712.db2.gz KIPHPMQCAGODCP-HXUWFJFHSA-N 0 0 463.990 5.589 50 30 JKEARN C=C(C)CSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 ZINC000005220585 554487107 /nfs/dbraw/zinc/48/71/07/554487107.db2.gz DSYGMULZJSSQTN-HXUWFJFHSA-N 0 0 450.648 6.077 50 30 biogenic JKEARN CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC[C@@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000005223673 554487676 /nfs/dbraw/zinc/48/76/76/554487676.db2.gz SHBFRAVLHSPWTB-MMTVBGGISA-N 0 0 484.596 5.505 50 30 biogenic JKEARN N#Cc1c2nc3ccccc3n2c(N2CCN(c3ccc(Cl)cc3)CC2)cc1-c1ccccc1 ZINC000005354674 554488929 /nfs/dbraw/zinc/48/89/29/554488929.db2.gz QUPBRGBXQZKJRF-UHFFFAOYSA-N 0 0 463.972 6.006 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CCC2 ZINC000005928511 554496590 /nfs/dbraw/zinc/49/65/90/554496590.db2.gz WKGBGPUVKBXWTO-OAQYLSRUSA-N 0 0 453.633 5.424 50 30 JKEARN CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1ccc([N+](=O)[O-])cc1O[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000006074271 554501881 /nfs/dbraw/zinc/50/18/81/554501881.db2.gz WVEIYUKEKGCXKP-XMMPIXPASA-N 0 0 491.544 6.315 50 30 JKEARN CC(C)(C)C1=CC(=Nc2cc([N+](=O)[O-])ccc2OCc2ccc([N+](=O)[O-])cc2)C=C(C(C)(C)C)C1=O ZINC000006074269 554502018 /nfs/dbraw/zinc/50/20/18/554502018.db2.gz IGKZYGIQCYTMRD-UHFFFAOYSA-N 0 0 491.544 6.682 50 30 JKEARN O=C1N/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)S[C@@H]1Cc1ccc(Cl)cc1 ZINC000006147861 554511116 /nfs/dbraw/zinc/51/11/16/554511116.db2.gz NZCBTSSIBBQHIC-QVHMZZSFSA-N 0 0 488.794 5.527 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc(-c2ccccc2)cc1C(F)(F)F ZINC000006190395 554516541 /nfs/dbraw/zinc/51/65/41/554516541.db2.gz MKRRBGUUUQKDML-UHFFFAOYSA-N 0 0 481.421 6.389 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(Cl)cc2Cl)C1=O ZINC000006227917 554520306 /nfs/dbraw/zinc/52/03/06/554520306.db2.gz ZCKCWQVIKYTQOR-YVLHZVERSA-N 0 0 462.354 5.163 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3c(C)cccc3C)n2)cc1 ZINC000006245762 554522279 /nfs/dbraw/zinc/52/22/79/554522279.db2.gz SSWSGBIALPHIHL-UHFFFAOYSA-N 0 0 498.051 7.597 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(C)cc1 ZINC000006245686 554522284 /nfs/dbraw/zinc/52/22/84/554522284.db2.gz FKXFBPSKUVNQNN-VXNXHJTFSA-N 0 0 456.380 5.156 50 30 JKEARN CCOc1ccc(N2C(=O)c3ccccc3C(=CNc3sc4c(c3C#N)CCCCC4)C2=O)cc1 ZINC000006270310 554523527 /nfs/dbraw/zinc/52/35/27/554523527.db2.gz YBPHDCIMNBJEIB-ULJHMMPZSA-N 0 0 483.593 5.927 50 30 JKEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000006282979 554525853 /nfs/dbraw/zinc/52/58/53/554525853.db2.gz GKZMBERDROBEDI-NRFANRHFSA-N 0 0 464.315 5.241 50 30 JKEARN CCc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)s1 ZINC000006284024 554527000 /nfs/dbraw/zinc/52/70/00/554527000.db2.gz CNBGAIXSBUCOAJ-UHFFFAOYSA-N 0 0 459.655 7.201 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000006355375 554532468 /nfs/dbraw/zinc/53/24/68/554532468.db2.gz SUKZZWPEGBHTIE-VWLOTQADSA-N 0 0 491.540 5.254 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3cccc(F)c3)cc2)C1=O ZINC000006378663 554532611 /nfs/dbraw/zinc/53/26/11/554532611.db2.gz AEWKMFLDLQJNHI-JLPGSUDCSA-N 0 0 489.568 6.257 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(N3CCCCC3)cc2)C1=O ZINC000006388255 554532812 /nfs/dbraw/zinc/53/28/12/554532812.db2.gz MTCRFGJZPWMSLS-PTGBLXJZSA-N 0 0 478.614 5.619 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000006390865 554533167 /nfs/dbraw/zinc/53/31/67/554533167.db2.gz SRCFMAMAXRDVMN-XIEYBQDHSA-N 0 0 485.605 6.372 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 ZINC000006444466 554538597 /nfs/dbraw/zinc/53/85/97/554538597.db2.gz DAWCYASGWPOSJE-QHCPKHFHSA-N 0 0 479.418 6.000 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000006444475 554538600 /nfs/dbraw/zinc/53/86/00/554538600.db2.gz BMKKRERLNWFVBS-LJAQVGFWSA-N 0 0 478.592 6.181 50 30 JKEARN O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(-c2ccc(I)cc2)o1 ZINC000006473701 554543676 /nfs/dbraw/zinc/54/36/76/554543676.db2.gz WNSSQGRQBYDXMX-PDGQHHTCSA-N 0 0 472.307 5.443 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 ZINC000006474213 554543950 /nfs/dbraw/zinc/54/39/50/554543950.db2.gz BSEULXCIHISJLV-UHFFFAOYSA-N 0 0 496.522 7.182 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccco3)n1-c1ccccc1)CCCC2 ZINC000006474635 554544374 /nfs/dbraw/zinc/54/43/74/554544374.db2.gz UHLFKWAWOLQKIU-UHFFFAOYSA-N 0 0 461.572 5.070 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O ZINC000006489659 554546124 /nfs/dbraw/zinc/54/61/24/554546124.db2.gz VDKOTDNJLQDXLX-ZHZULCJRSA-N 0 0 479.941 5.462 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2cccc(OCc3ccccc3)c2)C1=O ZINC000006489663 554546184 /nfs/dbraw/zinc/54/61/84/554546184.db2.gz CZUJTRJRSBROFO-KQWNVCNZSA-N 0 0 491.996 6.463 50 30 JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I ZINC000006844256 554559009 /nfs/dbraw/zinc/55/90/09/554559009.db2.gz AHUMDLIBMIYQMU-UHFFFAOYSA-N 0 0 495.951 5.753 50 30 JKEARN O=C(Nc1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F ZINC000008015266 554563893 /nfs/dbraw/zinc/56/38/93/554563893.db2.gz DIFDCQXAPYQAEC-UHFFFAOYSA-N 0 0 496.260 5.582 50 30 JKEARN CCCCCCCC1CCC(C(=O)Oc2ccc(/C=N/c3ccc(CCCC)cc3)c(O)c2)CC1 ZINC000008383663 554566943 /nfs/dbraw/zinc/56/69/43/554566943.db2.gz IAWAEKMYGYDRDB-AWSUPERCSA-N 0 0 477.689 8.558 50 30 JKEARN CC(C)CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1ccccc1 ZINC000008385179 554568148 /nfs/dbraw/zinc/56/81/48/554568148.db2.gz SKIDEUQYAPVLAY-GOTYSUTNSA-N 0 0 450.391 5.610 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000008385170 554568206 /nfs/dbraw/zinc/56/82/06/554568206.db2.gz DDWICKWNPPHDGW-IIPXAIGGSA-N 0 0 466.390 5.291 50 30 JKEARN Clc1ccccc1-c1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)o1 ZINC000008386786 554569605 /nfs/dbraw/zinc/56/96/05/554569605.db2.gz FMXKFJFONBKMMO-YZSQISJMSA-N 0 0 465.989 5.212 50 30 JKEARN O=[N+]([O-])c1ccc(NN=Cc2ccc(-c3ccc(Br)c(C(F)(F)F)c3)o2)cc1 ZINC000008386557 554569632 /nfs/dbraw/zinc/56/96/32/554569632.db2.gz ACLXBFXBFWIRLX-AUEPDCJTSA-N 0 0 454.202 6.082 50 30 JKEARN CCCCCCCCCCCc1nc(-c2ccc(-c3ccc(OCCCCCC)cc3)cc2)no1 ZINC000008387344 554570242 /nfs/dbraw/zinc/57/02/42/554570242.db2.gz MYIRDLXCHQTPCQ-UHFFFAOYSA-N 0 0 476.705 9.436 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2cccc(C)c2)c1 ZINC000008396107 554570724 /nfs/dbraw/zinc/57/07/24/554570724.db2.gz UEMWUXCAVGVLOW-DUPRQXJUSA-N 0 0 485.008 8.025 50 30 JKEARN CCN=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000008396446 554571194 /nfs/dbraw/zinc/57/11/94/554571194.db2.gz UMDMLFCOLXJBRB-INIZCTEOSA-N 0 0 455.889 5.021 50 30 JKEARN Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1 ZINC000008396838 554571745 /nfs/dbraw/zinc/57/17/45/554571745.db2.gz SZKUDZXKGBQANQ-UHFFFAOYSA-N 0 0 479.399 5.733 50 30 JKEARN Cc1ccc(N=C(Nc2ccc(Br)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 ZINC000008397459 554572451 /nfs/dbraw/zinc/57/24/51/554572451.db2.gz WXGFEXVTTXNIDT-UHFFFAOYSA-N 0 0 493.489 8.249 50 30 JKEARN CSc1ccc(/C=N/c2ccc3cc4ccc(/N=C/c5ccc(SC)cc5)cc4nc3c2)cc1 ZINC000008397755 554572597 /nfs/dbraw/zinc/57/25/97/554572597.db2.gz IOMPDUAZPQLRGH-GFTXTJKWSA-N 0 0 477.658 8.333 50 30 JKEARN CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c2c(nc3c1CCCC3)CCC2 ZINC000008397707 554572671 /nfs/dbraw/zinc/57/26/71/554572671.db2.gz WXCSISSGWHCCMF-MDZDMXLPSA-N 0 0 452.727 8.425 50 30 JKEARN O=C(Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1)c1ccccc1 ZINC000008398007 554572887 /nfs/dbraw/zinc/57/28/87/554572887.db2.gz VKMVCXRQIKBCKZ-ZTKZIYFRSA-N 0 0 493.571 5.271 50 30 JKEARN CCCCCCCCCCCCCCCCn1c2c(nc1N1CCCCCC1)n(C)c(=O)[nH]c2=O ZINC000008398383 554573256 /nfs/dbraw/zinc/57/32/56/554573256.db2.gz RQUHFCIFLMAVCH-UHFFFAOYSA-N 0 0 487.733 6.285 50 30 JKEARN C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCCCCCCCCC ZINC000008398508 554573263 /nfs/dbraw/zinc/57/32/63/554573263.db2.gz FTCHAJCMGDUCJK-UHFFFAOYSA-N 0 0 462.704 6.183 50 30 biogenic JKEARN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000008399138 554574251 /nfs/dbraw/zinc/57/42/51/554574251.db2.gz BUXFVERAOILBGY-NQFKHPPRSA-N 0 0 480.999 7.150 50 30 JKEARN CSC1=NC(=NCCCOC(=O)Nc2ccc(Cl)cc2)C2(CCCC2)N1c1ccccc1 ZINC000008399607 554574687 /nfs/dbraw/zinc/57/46/87/554574687.db2.gz RJOWGKNJEQOQNM-QLYXXIJNSA-N 0 0 471.026 6.229 50 30 JKEARN COc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/N=C/c3ccccc3Cl)cc2)cc1 ZINC000008399580 554574699 /nfs/dbraw/zinc/57/46/99/554574699.db2.gz WISZMQVUKPADQT-NQFKHPPRSA-N 0 0 465.984 7.455 50 30 JKEARN Cc1ccc(/N=C(C(=N\c2ccc(C)cc2)\N(C)c2ccc(C)cc2)/N(C)c2ccc(C)cc2)cc1 ZINC000008399473 554574709 /nfs/dbraw/zinc/57/47/09/554574709.db2.gz QUSRVNQNILETDC-IUQQBYGBSA-N 0 0 474.652 7.953 50 30 JKEARN COc1ccc(/N=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)cc1NC(C)=O ZINC000008400112 554575246 /nfs/dbraw/zinc/57/52/46/554575246.db2.gz PWFGMRLPVJIPAH-PLFABGOGSA-N 0 0 474.560 6.992 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008403423 554576396 /nfs/dbraw/zinc/57/63/96/554576396.db2.gz SGSHNXLZODTABK-VULFUBBASA-N 0 0 488.939 5.983 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(C(C)(C)C)s1 ZINC000008405650 554576691 /nfs/dbraw/zinc/57/66/91/554576691.db2.gz AFSIGRSBAYPHPW-QFIPXVFZSA-N 0 0 495.601 5.298 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCc1ccccc1C#N ZINC000008408133 554577287 /nfs/dbraw/zinc/57/72/87/554577287.db2.gz WTFSLSBAKYGYCL-ZVHZXABRSA-N 0 0 455.539 5.346 50 30 JKEARN C(#Cc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1)c1ccccc1 ZINC000008408049 554577300 /nfs/dbraw/zinc/57/73/00/554577300.db2.gz SEEGCDJFUKJDHE-UHFFFAOYSA-N 0 0 488.590 8.603 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000008413236 554577830 /nfs/dbraw/zinc/57/78/30/554577830.db2.gz DTKYZMSDGRVEPV-QFIPXVFZSA-N 0 0 480.952 5.194 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008413072 554577836 /nfs/dbraw/zinc/57/78/36/554577836.db2.gz WHNJOFNXEAAEGV-QFIPXVFZSA-N 0 0 496.405 5.095 50 30 JKEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 ZINC000008413261 554577891 /nfs/dbraw/zinc/57/78/91/554577891.db2.gz YKUIMXFHTOPMEB-FQEVSTJZSA-N 0 0 472.770 5.104 50 30 JKEARN CC(C)(C)[C@@H]1CCc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c(C#N)cc2C1 ZINC000008412911 554577899 /nfs/dbraw/zinc/57/78/99/554577899.db2.gz LMRFMDCEWYQPNF-HXUWFJFHSA-N 0 0 485.678 7.026 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008413520 554578075 /nfs/dbraw/zinc/57/80/75/554578075.db2.gz VTHOOWXBFJBHBV-OAQYLSRUSA-N 0 0 466.379 5.087 50 30 JKEARN CCc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000008414298 554578316 /nfs/dbraw/zinc/57/83/16/554578316.db2.gz BTIZWZMLVWKDAI-UHFFFAOYSA-N 0 0 471.504 5.941 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008414758 554578342 /nfs/dbraw/zinc/57/83/42/554578342.db2.gz FGRJWBLPWHOZHZ-QHCPKHFHSA-N 0 0 486.490 5.329 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000008415341 554578568 /nfs/dbraw/zinc/57/85/68/554578568.db2.gz JPVWXBYZRAUTQP-OAQYLSRUSA-N 0 0 455.327 5.195 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008415398 554578581 /nfs/dbraw/zinc/57/85/81/554578581.db2.gz IIAYQYMZGCLKBW-DEOSSOPVSA-N 0 0 465.544 5.274 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000008415298 554578618 /nfs/dbraw/zinc/57/86/18/554578618.db2.gz XITUULZIJCJTJI-NRFANRHFSA-N 0 0 473.317 5.334 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000008415239 554578625 /nfs/dbraw/zinc/57/86/25/554578625.db2.gz QLRMLMWSUMKFSK-NGOKVRLYSA-N 0 0 498.554 5.540 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000008415486 554578730 /nfs/dbraw/zinc/57/87/30/554578730.db2.gz JFSMCVXNKWKQKR-RXFWQSSRSA-N 0 0 453.517 5.221 50 30 JKEARN CC[C@H](Sc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N)C(=O)Nc1ccccc1C#N ZINC000008416681 554579180 /nfs/dbraw/zinc/57/91/80/554579180.db2.gz BTOKMSKMCRPYEI-NDEPHWFRSA-N 0 0 488.616 6.977 50 30 JKEARN COc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000008417836 554579245 /nfs/dbraw/zinc/57/92/45/554579245.db2.gz RZTYSGIXQUAWOC-CFRMEGHHSA-N 0 0 488.609 5.709 50 30 JKEARN O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000008425967 554580875 /nfs/dbraw/zinc/58/08/75/554580875.db2.gz HTYLLRXUMGOQFV-MMPDDOLJSA-N 0 0 480.822 8.369 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc(C3CCCCC3)cc2)N(c2ccccc2)C1=O ZINC000008426510 554581597 /nfs/dbraw/zinc/58/15/97/554581597.db2.gz WKTGHTKYSUSOSB-GROPNIIDSA-N 0 0 497.689 7.913 50 30 JKEARN CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000008427347 554582664 /nfs/dbraw/zinc/58/26/64/554582664.db2.gz LWYHEIFJVRTKCQ-OLUZHXLYSA-N 0 0 495.582 6.523 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000008427351 554582673 /nfs/dbraw/zinc/58/26/73/554582673.db2.gz WTCBYSIMAGWCCW-NLDZOOGBSA-N 0 0 469.519 6.263 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc2ccccc21 ZINC000008427479 554582682 /nfs/dbraw/zinc/58/26/82/554582682.db2.gz WRELQMWYQVJEII-SSBOKUKZSA-N 0 0 485.974 6.777 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008427349 554582699 /nfs/dbraw/zinc/58/26/99/554582699.db2.gz NUJHJBOKCDRZRN-SDHSZQHLSA-N 0 0 480.911 5.532 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(O)c2)cc1OC ZINC000008430528 554583639 /nfs/dbraw/zinc/58/36/39/554583639.db2.gz JCYUUSSACXFAGP-VKGTZQKMSA-N 0 0 456.542 5.779 50 30 JKEARN CCCCCCCCN1C(=O)C(=CNc2ccc([N+](=O)[O-])cc2C)C(=O)N(CCCC)C1=O ZINC000008431311 554584335 /nfs/dbraw/zinc/58/43/35/554584335.db2.gz YUBKFLNPETZZKL-JZJYNLBNSA-N 0 0 458.559 5.150 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3 ZINC000008432060 554585076 /nfs/dbraw/zinc/58/50/76/554585076.db2.gz QPIOZWNWEFEHSK-IBGZPJMESA-N 0 0 498.758 7.669 50 30 JKEARN CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000008432130 554585306 /nfs/dbraw/zinc/58/53/06/554585306.db2.gz HGTZGUAMVXEBHW-DEOSSOPVSA-N 0 0 486.534 6.571 50 30 JKEARN COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000008435637 554587666 /nfs/dbraw/zinc/58/76/66/554587666.db2.gz GLAJXODHECUSMC-UHFFFAOYSA-N 0 0 470.894 5.003 50 30 JKEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OCc1cccc(F)c1 ZINC000008437414 554588389 /nfs/dbraw/zinc/58/83/89/554588389.db2.gz WLVZMHHVEDPKMC-AREMUKBSSA-N 0 0 499.538 5.545 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000008438400 554589400 /nfs/dbraw/zinc/58/94/00/554589400.db2.gz KBIYZRFCQNHXND-JLPGSUDCSA-N 0 0 472.610 6.255 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccccc3C)c2C)C1=O ZINC000008438398 554589405 /nfs/dbraw/zinc/58/94/05/554589405.db2.gz RKYKDWUNGSMTCX-JLPGSUDCSA-N 0 0 472.610 6.255 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000008438463 554589497 /nfs/dbraw/zinc/58/94/97/554589497.db2.gz NQCVWJDQDWUQRV-ONUIUJJFSA-N 0 0 494.616 6.542 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(OCc3cccc(C)c3)cc2)C1=O ZINC000008438476 554589501 /nfs/dbraw/zinc/58/95/01/554589501.db2.gz WBLDOCLNIZFMFF-ITYLOYPMSA-N 0 0 499.632 6.680 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccccc2F)C1=O ZINC000008438452 554589510 /nfs/dbraw/zinc/58/95/10/554589510.db2.gz GXQLNZPWDQMRII-JLPGSUDCSA-N 0 0 489.568 6.257 50 30 JKEARN CCc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C(=O)OC)cc4)N(C)C3=O)c2C)cc1 ZINC000008438918 554589938 /nfs/dbraw/zinc/58/99/38/554589938.db2.gz UWTZEONMLBNEPQ-USPLRNBBSA-N 0 0 473.598 5.677 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N2C)cc1 ZINC000008438917 554589949 /nfs/dbraw/zinc/58/99/49/554589949.db2.gz JJNRIDMVWYGKNP-ZQQCWGMFSA-N 0 0 463.534 5.254 50 30 JKEARN Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C(Sc3nc4ccccc4s3)C(=O)c3ccccc32)c1 ZINC000008439042 554590229 /nfs/dbraw/zinc/59/02/29/554590229.db2.gz ZBQUIGBIWZBWBZ-NHFJDJAPSA-N 0 0 490.631 5.964 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(C)cc3)c2C#N)cc1 ZINC000008442329 554591945 /nfs/dbraw/zinc/59/19/45/554591945.db2.gz GVCDWDGQENCSBX-UHFFFAOYSA-N 0 0 450.563 6.579 50 30 JKEARN C=CCc1cccc(/C=N/Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)c1O ZINC000008442479 554592133 /nfs/dbraw/zinc/59/21/33/554592133.db2.gz YCARQPJYGJJOQC-BHGWPJFGSA-N 0 0 482.359 5.559 50 30 JKEARN C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)C1 ZINC000008442924 554592721 /nfs/dbraw/zinc/59/27/21/554592721.db2.gz VDIIHEHVGUOXGD-HZAQMHFWSA-N 0 0 495.623 7.294 50 30 JKEARN CCCCOc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CC)cc1 ZINC000008444100 554593413 /nfs/dbraw/zinc/59/34/13/554593413.db2.gz CPOREFAOAACNOT-BNHRFMORSA-N 0 0 494.635 7.176 50 30 JKEARN Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3ccccc3Cl)C4)c(=O)c2c1 ZINC000008444227 554593621 /nfs/dbraw/zinc/59/36/21/554593621.db2.gz GTIJUYRURIFXCS-JYRCXFKTSA-N 0 0 482.967 6.734 50 30 biogenic,in-vitro JKEARN CC[C@@H](C)Oc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F ZINC000008444201 554593642 /nfs/dbraw/zinc/59/36/42/554593642.db2.gz WOGSGMWFWCHKJH-VOIUYBSRSA-N 0 0 486.534 6.569 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1O[C@H](C)CC ZINC000008444396 554593978 /nfs/dbraw/zinc/59/39/78/554593978.db2.gz MDYYBDCIRXDYDJ-DFXYEROKSA-N 0 0 488.672 7.587 50 30 JKEARN CC1CCC2(CC1)C(Nc1ccc(Cl)cc1)=NC(=S)N2c1ccc(Br)cc1 ZINC000008445544 554594870 /nfs/dbraw/zinc/59/48/70/554594870.db2.gz RKCMMHUQEOVZLL-UHFFFAOYSA-N 0 0 462.844 6.476 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3C)n2)cc1 ZINC000008446065 554595450 /nfs/dbraw/zinc/59/54/50/554595450.db2.gz VIWQHZQXQXVTCH-UHFFFAOYSA-N 0 0 498.051 7.597 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000008448572 554595789 /nfs/dbraw/zinc/59/57/89/554595789.db2.gz XHOSHRRIQZEGSZ-SDHSZQHLSA-N 0 0 469.466 5.990 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@@H](O)CSc1ccccc1 ZINC000008448614 554595846 /nfs/dbraw/zinc/59/58/46/554595846.db2.gz YFAFWRWIWNAKPO-QFIPXVFZSA-N 0 0 454.620 6.533 50 30 JKEARN CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000008448636 554595859 /nfs/dbraw/zinc/59/58/59/554595859.db2.gz RVBNICFYUHNJQT-OAHLLOKOSA-N 0 0 456.633 5.447 50 30 JKEARN CCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000008448974 554596023 /nfs/dbraw/zinc/59/60/23/554596023.db2.gz AZKGSEUTUFKTQY-UHFFFAOYSA-N 0 0 480.561 6.473 50 30 JKEARN CCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O ZINC000008449019 554596034 /nfs/dbraw/zinc/59/60/34/554596034.db2.gz ZCELTTSZJQXTDQ-UHFFFAOYSA-N 0 0 491.672 8.125 50 30 JKEARN C=CCc1ccccc1OCCn1cc(/C=C2\C(=O)N=C3SC(C(C)C)=NN3C2=N)c2ccccc21 ZINC000008450620 554596666 /nfs/dbraw/zinc/59/66/66/554596666.db2.gz QAJJFBHILSKQIJ-APUKAWEPSA-N 0 0 497.624 5.724 50 30 JKEARN C=CCSc1nc2ccc(NC(=O)c3sc4nc(-c5cccs5)ccc4c3N)cc2s1 ZINC000008451032 554596845 /nfs/dbraw/zinc/59/68/45/554596845.db2.gz GADQQWWYKOOKTB-UHFFFAOYSA-N 0 0 480.665 6.747 50 30 JKEARN COc1ccc(C=C2SC(=S)NC2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N ZINC000008450966 554596852 /nfs/dbraw/zinc/59/68/52/554596852.db2.gz MGAVMNPXNNXYLC-CHHVJCJISA-N 0 0 481.546 5.070 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000008450995 554596856 /nfs/dbraw/zinc/59/68/56/554596856.db2.gz AORWQGCWJCHPNA-UHFFFAOYSA-N 0 0 451.954 6.022 50 30 JKEARN N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1SCC(=O)Nc1cc(Cl)ccc1Cl ZINC000008451025 554596874 /nfs/dbraw/zinc/59/68/74/554596874.db2.gz DQZFZWWQOPJIAJ-UHFFFAOYSA-N 0 0 496.444 7.386 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CCCC2 ZINC000008451101 554597026 /nfs/dbraw/zinc/59/70/26/554597026.db2.gz JYWBYVWVYGVHOI-UHFFFAOYSA-N 0 0 483.537 5.128 50 30 JKEARN C[C@@H]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)c(C(F)(F)F)c2C1 ZINC000008451257 554597267 /nfs/dbraw/zinc/59/72/67/554597267.db2.gz UZQGEFCYZVDUGZ-LLVKDONJSA-N 0 0 476.549 5.250 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)nc(SCC(=O)CC(=O)OC(C)C)c2C#N)cc1 ZINC000008451233 554597284 /nfs/dbraw/zinc/59/72/84/554597284.db2.gz PAWVHCUBXUFNBE-UHFFFAOYSA-N 0 0 466.584 5.360 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccc(C)c(C)c1 ZINC000008452295 554598170 /nfs/dbraw/zinc/59/81/70/554598170.db2.gz BUOKJOOJIHMJQB-HYXNHMAPSA-N 0 0 467.594 6.378 50 30 JKEARN C=CCCCCCCCCC(=O)Nc1cc(C)c(C)cc1NC(=O)CCCCCCCCC=C ZINC000008452176 554598188 /nfs/dbraw/zinc/59/81/88/554598188.db2.gz KSGLDQPHNIYULY-UHFFFAOYSA-N 0 0 468.726 8.794 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1O ZINC000008452972 554598577 /nfs/dbraw/zinc/59/85/77/554598577.db2.gz GTYUYRGLSYTSDA-QPRIWKSWSA-N 0 0 467.772 5.441 50 30 JKEARN CC(C)(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C1/CCCc2c3cc(C(C)(C)C)ccc3[nH]c21 ZINC000008453963 554599313 /nfs/dbraw/zinc/59/93/13/554599313.db2.gz RGBYRDZGVLVLRK-JEVCVBCSSA-N 0 0 478.684 8.110 50 30 JKEARN COc1cc(/C=C2\CCC/C(=C/c3ccc(OC(C)C)c(OC)c3)C2=O)ccc1OC(C)C ZINC000008455657 554599871 /nfs/dbraw/zinc/59/98/71/554599871.db2.gz MHTJJWCVAZJQCA-OQRYGUKSSA-N 0 0 450.575 6.498 50 30 JKEARN O=C(Nc1nc2ccc(Cl)cc2s1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000008455906 554600112 /nfs/dbraw/zinc/60/01/12/554600112.db2.gz BXFNLSRSGWFBHQ-UHFFFAOYSA-N 0 0 492.697 5.787 50 30 JKEARN O=C1/C(=C/c2ccccc2)CC[C@]12CC1=C(O[C@@H]2c2ccccc2)[C@H](C2=CCCCC2)CCC1 ZINC000008740016 554641835 /nfs/dbraw/zinc/64/18/35/554641835.db2.gz CEWFKTJMXFUPQH-GYHUBDKFSA-N 0 0 450.622 8.136 50 30 biogenic JKEARN Cc1ccc(NC(=O)CC2S/C(=N/N=C/C=C/c3ccccc3)N(c3ccc(O)cc3)C2=O)cc1 ZINC000008741860 554644524 /nfs/dbraw/zinc/64/45/24/554644524.db2.gz ISHQMWBPHNBBJL-IJKLTCCDSA-N 0 0 484.581 5.233 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000008743909 554646941 /nfs/dbraw/zinc/64/69/41/554646941.db2.gz CVZAUKPGAXXSEW-NRFANRHFSA-N 0 0 460.580 6.012 50 30 JKEARN CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C)cc2Br)nc1-c1ccccc1 ZINC000008748320 554651012 /nfs/dbraw/zinc/65/10/12/554651012.db2.gz NXCYHOZNSXZKSN-UHFFFAOYSA-N 0 0 480.387 5.625 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000008753347 554655010 /nfs/dbraw/zinc/65/50/10/554655010.db2.gz MXDHTBCFGBWXEL-KCWXNJEJSA-N 0 0 452.554 6.006 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nnc1-c1ccccc1 ZINC000008753284 554655070 /nfs/dbraw/zinc/65/50/70/554655070.db2.gz ZHMKWCOUNKUPQR-HSZRJFAPSA-N 0 0 456.571 5.612 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000008753343 554655090 /nfs/dbraw/zinc/65/50/90/554655090.db2.gz MXDHTBCFGBWXEL-PBBNMVCDSA-N 0 0 452.554 6.006 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)Nc2ccc(F)cc2)n1 ZINC000008758771 554660694 /nfs/dbraw/zinc/66/06/94/554660694.db2.gz FHGIWQWSQGNKPM-UHFFFAOYSA-N 0 0 479.947 5.200 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)C=Cc2ccccc2)n1 ZINC000008758724 554660721 /nfs/dbraw/zinc/66/07/21/554660721.db2.gz UJKHRYXZDPGZGM-DHZHZOJOSA-N 0 0 472.980 5.068 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)Nc2ccccc2C)n1 ZINC000008758787 554660726 /nfs/dbraw/zinc/66/07/26/554660726.db2.gz CCWSIDPHACVWIG-UHFFFAOYSA-N 0 0 475.984 5.369 50 30 JKEARN Cc1ccc(/C=C/c2cc(/C=C\c3ccc(C)cc3)c(C#N)c(SCc3ccccc3)n2)cc1 ZINC000008763280 554663319 /nfs/dbraw/zinc/66/33/19/554663319.db2.gz ZMUSZPDWHRODLZ-JQNBNMKOSA-N 0 0 458.630 8.203 50 30 JKEARN O=[N+]([O-])c1cccc(-c2ccc(CN=Nc3nc(-c4ccccc4)cc(C(F)(F)F)n3)o2)c1 ZINC000008769642 554670050 /nfs/dbraw/zinc/67/00/50/554670050.db2.gz XCPDYSUWFNRHSG-LGJNPRDNSA-N 0 0 453.380 5.777 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)o2)cc1C ZINC000008771699 554671517 /nfs/dbraw/zinc/67/15/17/554671517.db2.gz LFZDUZIXJJSECQ-HSZRJFAPSA-N 0 0 488.565 5.914 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)o2)cc1C ZINC000008771702 554671578 /nfs/dbraw/zinc/67/15/78/554671578.db2.gz LFZDUZIXJJSECQ-QHCPKHFHSA-N 0 0 488.565 5.914 50 30 JKEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1 ZINC000008772423 554672355 /nfs/dbraw/zinc/67/23/55/554672355.db2.gz VMPRYBVUKVQBQU-UHFFFAOYSA-N 0 0 491.034 5.064 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000008779296 554676576 /nfs/dbraw/zinc/67/65/76/554676576.db2.gz OZRVMHIZORIBOV-IBGZPJMESA-N 0 0 496.610 5.596 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000008780553 554677494 /nfs/dbraw/zinc/67/74/94/554677494.db2.gz XEPNWFBYCUCXIV-RBISFHTESA-N 0 0 473.613 6.036 50 30 JKEARN N#Cc1c(SCc2ccccc2Cl)nc(-c2cccs2)cc1-c1ccc(Cl)cc1 ZINC000008780924 554677783 /nfs/dbraw/zinc/67/77/83/554677783.db2.gz HCZOYYSSNJIPMW-UHFFFAOYSA-N 0 0 453.419 7.948 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000008780559 554677792 /nfs/dbraw/zinc/67/77/92/554677792.db2.gz CKBGUPVTOQBLEU-FQRUVTKNSA-N 0 0 461.558 5.019 50 30 JKEARN COc1ccc(C(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000008780940 554677817 /nfs/dbraw/zinc/67/78/17/554677817.db2.gz IKKNTQCMSBBUJG-UHFFFAOYSA-N 0 0 492.644 7.568 50 30 JKEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccccc1OCc1cccc(Br)c1 ZINC000008781312 554678421 /nfs/dbraw/zinc/67/84/21/554678421.db2.gz OSPGOUDTVGJORX-RPPGKUMJSA-N 0 0 494.267 6.401 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(F)cc2)n(Cc2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000008781751 554678907 /nfs/dbraw/zinc/67/89/07/554678907.db2.gz JUJUCIJDWONONK-UHFFFAOYSA-N 0 0 471.535 7.133 50 30 JKEARN CC(C)(C)c1ccc(S(=O)(=O)O/N=C2/CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000008781821 554678909 /nfs/dbraw/zinc/67/89/09/554678909.db2.gz GGTADLAAPJFJSF-HBWVRPOVSA-N 0 0 475.523 5.220 50 30 JKEARN O=[N+]([O-])c1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008781728 554678914 /nfs/dbraw/zinc/67/89/14/554678914.db2.gz KYNLDMIOJBNKHP-TUUYGLIOSA-N 0 0 475.759 7.280 50 30 JKEARN O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000008782017 554679094 /nfs/dbraw/zinc/67/90/94/554679094.db2.gz FGRWTNWJMIPCPC-NJPAPFNISA-N 0 0 472.741 6.606 50 30 JKEARN O=[N+]([O-])c1ccc(CO/N=C(\c2ccc(Br)cc2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008782012 554679110 /nfs/dbraw/zinc/67/91/10/554679110.db2.gz GMRXPKUBGDDUFO-ODTZGDBOSA-N 0 0 485.765 6.735 50 30 JKEARN Fc1cccc(Cl)c1CO/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000008782033 554679414 /nfs/dbraw/zinc/67/94/14/554679414.db2.gz PFLJUXYOITWYHT-FTPQUJRUSA-N 0 0 493.203 7.620 50 30 JKEARN COC(=O)C(=NOC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl ZINC000008782068 554679424 /nfs/dbraw/zinc/67/94/24/554679424.db2.gz CDYMTQKFZUFUQU-MXAYSNPKSA-N 0 0 470.618 5.186 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)cc1 ZINC000008783169 554680061 /nfs/dbraw/zinc/68/00/61/554680061.db2.gz XRTHYPKKIFPRKZ-VZUCSPMQSA-N 0 0 455.352 5.224 50 30 biogenic,in-vitro JKEARN Cc1ccc(COc2ccc([C@@H]3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 ZINC000008783282 554680068 /nfs/dbraw/zinc/68/00/68/554680068.db2.gz OMYBJJMORUOHHR-NDEPHWFRSA-N 0 0 473.016 7.449 50 30 biogenic,in-vitro JKEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000008783650 554680483 /nfs/dbraw/zinc/68/04/83/554680483.db2.gz BAYOBGOREWWFFN-VSKRKVRLSA-N 0 0 460.375 5.466 50 30 JKEARN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789241 554681590 /nfs/dbraw/zinc/68/15/90/554681590.db2.gz HLOVBOMRFHSFEN-GYBROPAQSA-N 0 0 488.672 5.564 50 30 biogenic JKEARN CO[C@@]1(/C(C)=N/O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789896 554682769 /nfs/dbraw/zinc/68/27/69/554682769.db2.gz GXDRQKRSEWVQDF-HQOMCSIUSA-N 0 0 481.633 5.381 50 30 biogenic JKEARN CCOc1ccc(-c2nc(C(=O)Nc3ccccc3Cl)cc3c4ccccc4[nH]c32)cc1OC ZINC000008791461 554684684 /nfs/dbraw/zinc/68/46/84/554684684.db2.gz HWYHNPKNWMLLKV-UHFFFAOYSA-N 0 0 471.944 7.080 50 30 biogenic JKEARN COc1ccc([C@@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000008791783 554685189 /nfs/dbraw/zinc/68/51/89/554685189.db2.gz FXMZZZYDOILILP-FQEVSTJZSA-N 0 0 475.585 5.361 50 30 biogenic JKEARN N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2Cl)cn(C2CCCCC2)c1=O ZINC000008801754 554686970 /nfs/dbraw/zinc/68/69/70/554686970.db2.gz KEAVLNQZLVTVEX-UHFFFAOYSA-N 0 0 489.959 5.127 50 30 JKEARN O=C(c1ccc(Br)cc1)N(C/C(=N/c1ccccc1)Nc1ccccc1)c1ccccc1 ZINC000008809549 554688471 /nfs/dbraw/zinc/68/84/71/554688471.db2.gz UAROUGACDMIZFO-UHFFFAOYSA-N 0 0 484.397 6.938 50 30 JKEARN N#Cc1c(SCCC(=O)c2ccc(F)cc2)nc(-c2cccs2)cc1-c1cccs1 ZINC000008809585 554688677 /nfs/dbraw/zinc/68/86/77/554688677.db2.gz VDLXKVSCTIKIBI-UHFFFAOYSA-N 0 0 450.585 6.914 50 30 JKEARN Cn1c(Cc2ccccc2)nnc1Sc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000008816199 554697773 /nfs/dbraw/zinc/69/77/73/554697773.db2.gz XHGJOFPEHSWGNP-UHFFFAOYSA-N 0 0 450.571 5.108 50 30 JKEARN CCOc1ccc2c(c1)S/C(=C\C=C1\S/C(=N\c3ccc(OC)cc3)N(CC)C1=O)N2C ZINC000008816684 554698748 /nfs/dbraw/zinc/69/87/48/554698748.db2.gz BGSSKQIDJNEQNT-BSTYAXJHSA-N 0 0 467.616 5.644 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000008816726 554698817 /nfs/dbraw/zinc/69/88/17/554698817.db2.gz FFJQZNPXQRJCRT-QFIPXVFZSA-N 0 0 472.522 5.096 50 30 JKEARN C=CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC ZINC000008816994 554699268 /nfs/dbraw/zinc/69/92/68/554699268.db2.gz IWKZFLZELHBTNM-RBJSKKJNSA-N 0 0 490.987 6.554 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000008818001 554701151 /nfs/dbraw/zinc/70/11/51/554701151.db2.gz JQTMDMNTNVHZEN-HSZRJFAPSA-N 0 0 462.933 5.650 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(CC)CC)cc3)C2)[C@@H]1c1ccco1 ZINC000008818344 554702221 /nfs/dbraw/zinc/70/22/21/554702221.db2.gz LFNSOXOCLMWLJJ-DFXYEROKSA-N 0 0 483.612 6.436 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(N(CC)CC)cc3)C2)[C@H]1c1ccco1 ZINC000008818346 554702238 /nfs/dbraw/zinc/70/22/38/554702238.db2.gz LFNSOXOCLMWLJJ-IIMAJNMQSA-N 0 0 483.612 6.436 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000008818487 554702616 /nfs/dbraw/zinc/70/26/16/554702616.db2.gz GYZWVGSYMZSBCV-STBIYBPSSA-N 0 0 483.597 5.179 50 30 JKEARN COc1ccccc1-c1cnnc(N=NCc2ccc(-c3cccc(Br)c3)o2)n1 ZINC000008828990 554719538 /nfs/dbraw/zinc/71/95/38/554719538.db2.gz RCFJOTXEXWEBHO-FSJBWODESA-N 0 0 450.296 5.016 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000008837151 554737818 /nfs/dbraw/zinc/73/78/18/554737818.db2.gz JNSPBYUXOALHNZ-QHCPKHFHSA-N 0 0 486.549 5.487 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(CC)CC)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000008837318 554738087 /nfs/dbraw/zinc/73/80/87/554738087.db2.gz JRFBRYRZBPZUKH-GPNASLBKSA-N 0 0 493.651 6.843 50 30 JKEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008837613 554738623 /nfs/dbraw/zinc/73/86/23/554738623.db2.gz ZWXGBYYOLJRXSQ-HSZRJFAPSA-N 0 0 457.401 6.792 50 30 JKEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000008837612 554738652 /nfs/dbraw/zinc/73/86/52/554738652.db2.gz ZWXGBYYOLJRXSQ-QHCPKHFHSA-N 0 0 457.401 6.792 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000008837701 554738824 /nfs/dbraw/zinc/73/88/24/554738824.db2.gz SDSHIHUIWLWRAT-QFIPXVFZSA-N 0 0 458.514 5.835 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C ZINC000008838038 554739382 /nfs/dbraw/zinc/73/93/82/554739382.db2.gz GOBIJYHLFXPBLN-SANMLTNESA-N 0 0 470.569 5.656 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008838047 554739405 /nfs/dbraw/zinc/73/94/05/554739405.db2.gz YRAUMGSNXYTQJN-HSZRJFAPSA-N 0 0 488.565 5.996 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008838186 554739553 /nfs/dbraw/zinc/73/95/53/554739553.db2.gz GADIZTJFGZBYSJ-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN O=C1/C(=C/c2c3ccccc3cc3ccccc32)CC/C1=C\c1c2ccccc2cc2ccccc21 ZINC000008844384 554741372 /nfs/dbraw/zinc/74/13/72/554741372.db2.gz IUCKCDRBGGLSDJ-GPAWKIAZSA-N 0 0 460.576 9.129 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008845806 554743917 /nfs/dbraw/zinc/74/39/17/554743917.db2.gz IBXFYBIMHUEDCZ-JLCFBVMHSA-N 0 0 489.597 5.250 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008845805 554744004 /nfs/dbraw/zinc/74/40/04/554744004.db2.gz IBXFYBIMHUEDCZ-FPTDNZKUSA-N 0 0 489.597 5.250 50 30 JKEARN CCN(CC)c1ccc(CN=Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1 ZINC000008845945 554744255 /nfs/dbraw/zinc/74/42/55/554744255.db2.gz HDNJAAGBPPGEPJ-RDRPBHBLSA-N 0 0 487.604 6.494 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccc(F)c1 ZINC000008846346 554744676 /nfs/dbraw/zinc/74/46/76/554744676.db2.gz HJVDHUXLZCNWGS-QNLPTKCRSA-N 0 0 496.626 7.615 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1cccc(F)c1 ZINC000008846349 554744928 /nfs/dbraw/zinc/74/49/28/554744928.db2.gz HJVDHUXLZCNWGS-NRUKRWIHSA-N 0 0 496.626 7.615 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(CC)cc2)c1 ZINC000008846492 554745144 /nfs/dbraw/zinc/74/51/44/554745144.db2.gz AQJMONHGXXQMSK-NDEPHWFRSA-N 0 0 483.608 6.991 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000008846616 554745165 /nfs/dbraw/zinc/74/51/65/554745165.db2.gz SNFXQKQDIARSAL-AREMUKBSSA-N 0 0 473.544 6.568 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(OC)c2)c1 ZINC000008846607 554745200 /nfs/dbraw/zinc/74/52/00/554745200.db2.gz NJOUTNIHCXKJJB-HHHXNRCGSA-N 0 0 485.580 6.437 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000008846619 554745518 /nfs/dbraw/zinc/74/55/18/554745518.db2.gz XXEUMSXFRHSRPI-LJAQVGFWSA-N 0 0 497.635 7.552 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c(F)cccc2Cl)cc1OC ZINC000008846795 554745724 /nfs/dbraw/zinc/74/57/24/554745724.db2.gz LAZJQOHRNIEPBE-HPGBDJQBSA-N 0 0 492.978 6.866 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCc1cccc2ccccc21 ZINC000008853525 554749505 /nfs/dbraw/zinc/74/95/05/554749505.db2.gz PSRXPVFCDRJUHT-WPWMEQJKSA-N 0 0 480.589 6.627 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000008853468 554749534 /nfs/dbraw/zinc/74/95/34/554749534.db2.gz YXPDYLLPTIBJEX-FUQOYWQNSA-N 0 0 481.533 6.659 50 30 JKEARN CCOc1cc(-c2nc3ccccn3c2/N=C/c2cn(Cc3ccccc3)c3ccccc23)ccc1O ZINC000008853475 554749550 /nfs/dbraw/zinc/74/95/50/554749550.db2.gz XZHLOEJDRZFKCB-BIZUNTBRSA-N 0 0 486.575 6.859 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000008855020 554750580 /nfs/dbraw/zinc/75/05/80/554750580.db2.gz CXSWLZDCNLFVNP-VOIUYBSRSA-N 0 0 455.645 5.933 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000008855017 554750597 /nfs/dbraw/zinc/75/05/97/554750597.db2.gz CXSWLZDCNLFVNP-FYSMJZIKSA-N 0 0 455.645 5.933 50 30 JKEARN COC(=O)c1ccccc1Sc1nc2sccn2c1/C=N/OCc1ccc(Cl)cc1Cl ZINC000008855377 554750949 /nfs/dbraw/zinc/75/09/49/554750949.db2.gz JRKMYYZADICYQF-BHGWPJFGSA-N 0 0 492.409 6.191 50 30 JKEARN O=C(N=C(COc1ccc(Cl)cc1Cl)NNc1cccc(Cl)n1)Nc1ccccc1 ZINC000008856974 554753180 /nfs/dbraw/zinc/75/31/80/554753180.db2.gz LMJBIGNWIXBWGP-UHFFFAOYSA-N 0 0 464.740 5.668 50 30 JKEARN COc1ccc2cc(C(=O)[C@@H](C)/C=N/OCc3c(Cl)cccc3Cl)ccc2c1Br ZINC000008856990 554753207 /nfs/dbraw/zinc/75/32/07/554753207.db2.gz LBCQPLNIRIWKRJ-RCMPGLAHSA-N 0 0 495.200 6.939 50 30 JKEARN Cc1cc2c(cc1C)N[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008857086 554753381 /nfs/dbraw/zinc/75/33/81/554753381.db2.gz FKMPCZJWTQXFEK-GDLZYMKVSA-N 0 0 452.598 7.104 50 30 JKEARN COc1ccc(/C(=N\OCCOc2cccc(C(F)(F)F)c2)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857117 554753404 /nfs/dbraw/zinc/75/34/04/554753404.db2.gz NWLBRXXIAZHDNK-ZMMPRKTKSA-N 0 0 499.485 6.046 50 30 JKEARN COc1ccc(/C(=N\OCCOc2cccc(C(F)(F)F)c2)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857115 554753420 /nfs/dbraw/zinc/75/34/20/554753420.db2.gz NWLBRXXIAZHDNK-CHHINTMUSA-N 0 0 499.485 6.046 50 30 JKEARN Cc1nc2cc(C)ccn2c1/C(CSc1ccc(Cl)cc1)=N/OCc1cccc(C)c1 ZINC000008857190 554753652 /nfs/dbraw/zinc/75/36/52/554753652.db2.gz GYLACRDQVRVWPV-WEMUOSSPSA-N 0 0 450.007 6.626 50 30 JKEARN O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000008857183 554753655 /nfs/dbraw/zinc/75/36/55/554753655.db2.gz NNLFDMZMCQDHIM-HIUVJMHLSA-N 0 0 497.205 7.655 50 30 JKEARN N#Cc1c(Sc2cccc(C(F)(F)F)c2)nc(-c2ccc(Cl)cc2)cc1C(F)(F)F ZINC000008857346 554753801 /nfs/dbraw/zinc/75/38/01/554753801.db2.gz GQRDWIGULJTGOY-UHFFFAOYSA-N 0 0 458.814 7.462 50 30 JKEARN N#Cc1c2c(c(-c3cccc(C(F)(F)F)c3)nc1SCc1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000008857422 554753822 /nfs/dbraw/zinc/75/38/22/554753822.db2.gz NRVVOGLBWZCASN-UHFFFAOYSA-N 0 0 469.488 6.718 50 30 JKEARN N#Cc1c(Sc2ccc(Br)cc2)nc(-c2cccc(Cl)c2)cc1C(F)(F)F ZINC000008857343 554753827 /nfs/dbraw/zinc/75/38/27/554753827.db2.gz SPAGDQOQKJRDFR-UHFFFAOYSA-N 0 0 469.713 7.206 50 30 JKEARN COc1ccccc1CN=Nc1nc(-c2ccc(C)cc2)c(NC(=O)c2ccc(C)cc2)s1 ZINC000008867537 554761296 /nfs/dbraw/zinc/76/12/96/554761296.db2.gz KWKJBBLCTKDRCF-JVWAILMASA-N 0 0 456.571 6.134 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(C)cc3)s2)c(OC)c1 ZINC000008867504 554761332 /nfs/dbraw/zinc/76/13/32/554761332.db2.gz IKOUOBCRMBNVKR-LQKURTRISA-N 0 0 486.597 6.142 50 30 JKEARN N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000008871146 554766181 /nfs/dbraw/zinc/76/61/81/554766181.db2.gz LLOOSRFEOJLBIF-RUZDIDTESA-N 0 0 476.580 5.439 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2ccc(C)cc2)SC1=S ZINC000008872420 554768806 /nfs/dbraw/zinc/76/88/06/554768806.db2.gz AMBKTOUBZSKVBX-ZHZULCJRSA-N 0 0 490.444 5.603 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(Br)cc3)cc2)SC1=S ZINC000008872411 554768826 /nfs/dbraw/zinc/76/88/26/554768826.db2.gz SPTUEDOSURDQGO-RGEXLXHISA-N 0 0 476.417 5.294 50 30 JKEARN Clc1cccc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)c1Cl ZINC000008872390 554768839 /nfs/dbraw/zinc/76/88/39/554768839.db2.gz BOYVTLOZICWZKU-AFUMVMLFSA-N 0 0 472.380 5.085 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccccc3[N+](=O)[O-])nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872888 554769702 /nfs/dbraw/zinc/76/97/02/554769702.db2.gz UPQOVZSODBJZQX-AFUMVMLFSA-N 0 0 499.491 5.238 50 30 JKEARN CCCCCCN1C(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000008872956 554769730 /nfs/dbraw/zinc/76/97/30/554769730.db2.gz CLPWGQTZSLMTQD-ZPKJPUMHSA-N 0 0 454.552 5.135 50 30 JKEARN COc1ccc(CO/N=C(\CSc2ccc(Cl)cc2)c2sc3ncnn3c2C)cc1 ZINC000008873100 554770004 /nfs/dbraw/zinc/77/00/04/554770004.db2.gz OOIGJZXSIRJPMI-NCELDCMTSA-N 0 0 458.996 5.474 50 30 JKEARN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCCCOc1cc(C)c(Cl)c(C)c1 ZINC000008875019 554770881 /nfs/dbraw/zinc/77/08/81/554770881.db2.gz GDVGSIHKBQAQIK-OGLMXYFKSA-N 0 0 497.979 6.558 50 30 JKEARN COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008888190 554779549 /nfs/dbraw/zinc/77/95/49/554779549.db2.gz UOJQOEARVSIAAS-IQOWFSEPSA-N 0 0 460.788 7.380 50 30 JKEARN O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000008888460 554779847 /nfs/dbraw/zinc/77/98/47/554779847.db2.gz XGWLSTFOCHGSIY-CMDGGOBGSA-N 0 0 472.677 7.749 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3)n1-c1ccccc1)CCC2 ZINC000008893628 554782554 /nfs/dbraw/zinc/78/25/54/554782554.db2.gz CIRYRDJRSXRQGA-UHFFFAOYSA-N 0 0 457.584 5.087 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000008894375 554783415 /nfs/dbraw/zinc/78/34/15/554783415.db2.gz SIYJUPRMLSOBBH-QHCPKHFHSA-N 0 0 472.541 6.089 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008903526 554797737 /nfs/dbraw/zinc/79/77/37/554797737.db2.gz XVBHRBQDEFKALN-QHCPKHFHSA-N 0 0 488.540 5.925 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 ZINC000008903739 554798030 /nfs/dbraw/zinc/79/80/30/554798030.db2.gz IKQGFFYJVITFTH-OAQYLSRUSA-N 0 0 492.578 5.548 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008904984 554799215 /nfs/dbraw/zinc/79/92/15/554799215.db2.gz LNSFLLYQCABZNY-HSZRJFAPSA-N 0 0 460.917 5.078 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000008914202 554807299 /nfs/dbraw/zinc/80/72/99/554807299.db2.gz YWJYIEJXTVJOJX-DEOSSOPVSA-N 0 0 460.530 5.677 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000008916344 554810683 /nfs/dbraw/zinc/81/06/83/554810683.db2.gz MSLFHIPYNMQIMS-MUUNZHRXSA-N 0 0 499.651 7.478 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3cc(C(=O)c4ccccc4)ccc3N2C(C)=O)cc1OC ZINC000008916609 554810958 /nfs/dbraw/zinc/81/09/58/554810958.db2.gz LQLYQZOLCGRQDM-LJAQVGFWSA-N 0 0 496.563 5.462 50 30 JKEARN COc1ccc(CCNC(=NC(=O)c2ccccc2)[C@H](C)c2ccc(CC(C)C)cc2)cc1OC ZINC000008917787 554813298 /nfs/dbraw/zinc/81/32/98/554813298.db2.gz RMRBOHCAKQFYER-JOCHJYFZSA-N 0 0 472.629 6.077 50 30 biogenic JKEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\C=C\c2ccccc2)C3=O)cc(OC)c1OC ZINC000008918015 554813752 /nfs/dbraw/zinc/81/37/52/554813752.db2.gz SHWDLSUBEJOBOD-MPWPSHSKSA-N 0 0 458.466 5.104 50 30 biogenic JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000008918959 554815767 /nfs/dbraw/zinc/81/57/67/554815767.db2.gz DGCWSZMVWGONPO-JOCHJYFZSA-N 0 0 472.522 5.096 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000008918962 554815801 /nfs/dbraw/zinc/81/58/01/554815801.db2.gz DGCWSZMVWGONPO-QFIPXVFZSA-N 0 0 472.522 5.096 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000008919036 554815914 /nfs/dbraw/zinc/81/59/14/554815914.db2.gz KIGGKSHIOUWTOX-IBGZPJMESA-N 0 0 454.935 5.205 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000008921864 554818829 /nfs/dbraw/zinc/81/88/29/554818829.db2.gz CWKGLTMQAPCFIT-OLILMLBXSA-N 0 0 499.567 6.669 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccccc1 ZINC000008922965 554819940 /nfs/dbraw/zinc/81/99/40/554819940.db2.gz QEMPCNKAXPNLDV-QFIPXVFZSA-N 0 0 454.507 5.718 50 30 JKEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 ZINC000008923586 554820945 /nfs/dbraw/zinc/82/09/45/554820945.db2.gz XXSOIEXPTSSJGQ-DWOOMVRVSA-N 0 0 452.337 5.400 50 30 JKEARN O=S(=O)(c1ccc(Cl)cc1)c1ccc(/C=N/OCc2ccc(Cl)cc2Cl)cn1 ZINC000008925807 554821873 /nfs/dbraw/zinc/82/18/73/554821873.db2.gz GVPJFOCOURDYJW-BHGWPJFGSA-N 0 0 455.750 5.425 50 30 JKEARN N#Cc1c(SC[C@H](O)C[S@@](=O)Cc2ccccc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000008925887 554822034 /nfs/dbraw/zinc/82/20/34/554822034.db2.gz VELFMEKTXQNGAD-AUSOSSAASA-N 0 0 490.675 5.751 50 30 JKEARN O=[N+]([O-])c1cc(/N=C/c2ccc(Cl)cc2Cl)ccc1/N=C/c1ccc(Cl)cc1Cl ZINC000008925903 554822050 /nfs/dbraw/zinc/82/20/50/554822050.db2.gz DDGCJRBXOWRAHJ-CVWNTLDFSA-N 0 0 467.139 7.710 50 30 JKEARN N#Cc1c(SC[C@H](O)C[S@](=O)Cc2ccccc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000008925886 554822053 /nfs/dbraw/zinc/82/20/53/554822053.db2.gz VELFMEKTXQNGAD-VTLMBFNKSA-N 0 0 490.675 5.751 50 30 JKEARN Cc1ccsc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000008925952 554822129 /nfs/dbraw/zinc/82/21/29/554822129.db2.gz LCIHBDHIEMSISD-RXFWQSSRSA-N 0 0 469.610 5.760 50 30 JKEARN C=CCN1C(=O)N(c2cccc3ccccc32)[C@@H](N(O)C(=O)Nc2cccc3ccccc32)C1(C)C ZINC000008926067 554822331 /nfs/dbraw/zinc/82/23/31/554822331.db2.gz UFCLRYFKSDUCRG-SANMLTNESA-N 0 0 480.568 6.449 50 30 JKEARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1cc2cc(Br)cc(Br)c2oc1=O ZINC000008926156 554822529 /nfs/dbraw/zinc/82/25/29/554822529.db2.gz BJQPRGXUJRZVOB-UTCJRWHESA-N 0 0 479.080 5.122 50 30 JKEARN COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)n3cc(-c4ccc(Cl)cc4)nc23)cc1 ZINC000008926339 554822794 /nfs/dbraw/zinc/82/27/94/554822794.db2.gz ALZGKNDXSYKLCD-RWPZCVJISA-N 0 0 456.933 6.023 50 30 JKEARN C=CCN1C(=O)N(c2cccc3ccccc32)[C@H](N(O)C(=O)Nc2cccc3ccccc32)C1(C)C ZINC000008926394 554823030 /nfs/dbraw/zinc/82/30/30/554823030.db2.gz UFCLRYFKSDUCRG-AREMUKBSSA-N 0 0 480.568 6.449 50 30 JKEARN Cc1ccc(C)c(CN2c3ccc(Br)cc3[C@@](O)(CC(=O)C=Cc3ccccc3)C2=O)c1 ZINC000008927725 554825183 /nfs/dbraw/zinc/82/51/83/554825183.db2.gz CEFOBQZLHZBHNH-GMTSLGDESA-N 0 0 490.397 5.473 50 30 JKEARN C/C(=N\n1cc(-c2ccccc2)nc1/N=C/c1cc(Br)ccc1O)c1ccccc1 ZINC000008934430 554829140 /nfs/dbraw/zinc/82/91/40/554829140.db2.gz MWDFYIDUQAJDBM-UJXSPMJHSA-N 0 0 459.347 6.041 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 ZINC000008934924 554829575 /nfs/dbraw/zinc/82/95/75/554829575.db2.gz WQOGOCSPRKPQCH-AFMDSPMNSA-N 0 0 459.567 5.755 50 30 JKEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(-c2ccc(I)cc2)o1 ZINC000008935027 554829592 /nfs/dbraw/zinc/82/95/92/554829592.db2.gz WNSSQGRQBYDXMX-LDADJPATSA-N 0 0 472.307 5.443 50 30 JKEARN c1cc(/N=C2\C=CC3=N[C@]45CCCC[C@@H]4CC4=C(CCCC4)N5C3=C2)cc2c1SC1=NCCN21 ZINC000008951162 554833680 /nfs/dbraw/zinc/83/36/80/554833680.db2.gz YEKQMOWNYIAEQQ-JXBVSPPDSA-N 0 0 467.642 6.369 50 30 JKEARN CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000008951417 554834248 /nfs/dbraw/zinc/83/42/48/554834248.db2.gz VLBYFCRUNOPIOJ-ZMPUUUETSA-N 0 0 478.043 5.102 50 30 JKEARN Cn1c2ccccc2nc1/N=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000008951350 554834279 /nfs/dbraw/zinc/83/42/79/554834279.db2.gz DRAYNMOIONXFKQ-NYRFQVNLSA-N 0 0 455.565 6.680 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000008951426 554834366 /nfs/dbraw/zinc/83/43/66/554834366.db2.gz XOLLJONSHTZFHE-CNPYVQQSSA-N 0 0 452.964 5.175 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000008951473 554834546 /nfs/dbraw/zinc/83/45/46/554834546.db2.gz XXKFFHKYPLIIFR-VYPBGABDSA-N 0 0 487.409 5.828 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000008951952 554835052 /nfs/dbraw/zinc/83/50/52/554835052.db2.gz XXCPTCZYFSRIGU-DSBZJMBESA-N 0 0 468.722 7.386 50 30 biogenic JKEARN C=CCc1ccc(OCCOc2ccc(/C=C3\SC(=S)N(CC=C)C3=O)cc2OC)c(OC)c1 ZINC000008951970 554835096 /nfs/dbraw/zinc/83/50/96/554835096.db2.gz CQAZXPQTQLTFKB-ULJHMMPZSA-N 0 0 497.638 5.277 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCCOc2ccc(CC)cc2)SC1=S ZINC000008952292 554835808 /nfs/dbraw/zinc/83/58/08/554835808.db2.gz NIPWHGHAPRUEPU-JWGURIENSA-N 0 0 474.047 6.138 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000008952452 554836018 /nfs/dbraw/zinc/83/60/18/554836018.db2.gz OKHPERBIJKEIHB-SDNWHVSQSA-N 0 0 460.327 5.862 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2cc(C)ccc2C(C)C)SC1=S ZINC000008958978 554837179 /nfs/dbraw/zinc/83/71/79/554837179.db2.gz NAWJKMNGCVCEPM-HAHDFKILSA-N 0 0 488.074 6.617 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC(C)C)[C@H]3c3cccnc3)C2)cc1 ZINC000008964788 554838735 /nfs/dbraw/zinc/83/87/35/554838735.db2.gz UMIGXZBJCSTTLB-CHJDUVSTSA-N 0 0 481.596 6.037 50 30 biogenic JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1SCC(=O)OCc1ccccc1 ZINC000008965425 554839972 /nfs/dbraw/zinc/83/99/72/554839972.db2.gz UKCXRKAXCWVOEI-UHFFFAOYSA-N 0 0 454.526 6.262 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008972341 554844239 /nfs/dbraw/zinc/84/42/39/554844239.db2.gz RGGPASSYMGEWMZ-QHCPKHFHSA-N 0 0 491.927 5.308 50 30 JKEARN O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)c(Cl)c1 ZINC000008972163 554844370 /nfs/dbraw/zinc/84/43/70/554844370.db2.gz SAQDBZKSNQEPHH-AFUMVMLFSA-N 0 0 488.769 5.838 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008973604 554844556 /nfs/dbraw/zinc/84/45/56/554844556.db2.gz ZFGQOIMSYQACQY-QHCPKHFHSA-N 0 0 470.550 5.786 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008973570 554844617 /nfs/dbraw/zinc/84/46/17/554844617.db2.gz NPXGQEUTJWVZRM-QFIPXVFZSA-N 0 0 490.606 6.238 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000008973690 554844941 /nfs/dbraw/zinc/84/49/41/554844941.db2.gz WEIJMRNTKMTQSZ-QHCPKHFHSA-N 0 0 470.550 5.786 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008973906 554845297 /nfs/dbraw/zinc/84/52/97/554845297.db2.gz UVBIAGYAVCEFCZ-QHCPKHFHSA-N 0 0 454.551 6.004 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008973921 554845352 /nfs/dbraw/zinc/84/53/52/554845352.db2.gz HMIBVTPOBBEZOG-VWLOTQADSA-N 0 0 498.604 6.485 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000008974499 554846112 /nfs/dbraw/zinc/84/61/12/554846112.db2.gz BQSXGDPSOUSNLX-JRPXNJEYSA-N 0 0 483.612 6.436 50 30 JKEARN CN(C)c1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 ZINC000008974886 554846299 /nfs/dbraw/zinc/84/62/99/554846299.db2.gz BAXUEHXKORGYEN-QHCPKHFHSA-N 0 0 470.613 5.554 50 30 biogenic JKEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 ZINC000008980290 554846623 /nfs/dbraw/zinc/84/66/23/554846623.db2.gz AXSVMWBWJAMOHW-QHCPKHFHSA-N 0 0 485.632 5.304 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccc(C)cc2)SC1=S ZINC000008983455 554847727 /nfs/dbraw/zinc/84/77/27/554847727.db2.gz LIDZPSLLWPBIME-UNOMPAQXSA-N 0 0 480.438 6.147 50 30 JKEARN Cc1ccccc1OCCOc1c(Cl)cc(/C=N/NC(=S)NCc2ccccc2)cc1Cl ZINC000008983468 554847750 /nfs/dbraw/zinc/84/77/50/554847750.db2.gz DYWOTIHBJUWBAK-LQKURTRISA-N 0 0 488.440 5.758 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008983857 554847896 /nfs/dbraw/zinc/84/78/96/554847896.db2.gz NQZLLVLZZNARJB-RUZDIDTESA-N 0 0 482.605 6.819 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)cc2)cc1 ZINC000008984983 554848689 /nfs/dbraw/zinc/84/86/89/554848689.db2.gz MOZOXFHZHOTREU-DWACAAAGSA-N 0 0 471.597 5.851 50 30 JKEARN COc1cc(Br)cc2c1OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1C(=O)CC(C)(C)CC1=O ZINC000008985478 554848848 /nfs/dbraw/zinc/84/88/48/554848848.db2.gz ZUXJJAWGQUPQJR-LJQANCHMSA-N 0 0 475.379 5.778 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008986539 554849163 /nfs/dbraw/zinc/84/91/63/554849163.db2.gz LDHPDNDMFBVXGY-XDBZFTIUSA-N 0 0 491.418 7.304 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000008987709 554850124 /nfs/dbraw/zinc/85/01/24/554850124.db2.gz LEXPCQUSXLQCKQ-QFIPXVFZSA-N 0 0 497.016 6.328 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000008988128 554850576 /nfs/dbraw/zinc/85/05/76/554850576.db2.gz HGYOKLAVEVMACM-NRFANRHFSA-N 0 0 460.511 5.298 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000008988358 554850888 /nfs/dbraw/zinc/85/08/88/554850888.db2.gz DIJHAFHBSPUOKE-HSZRJFAPSA-N 0 0 486.549 5.487 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000008988364 554850941 /nfs/dbraw/zinc/85/09/41/554850941.db2.gz DIJHAFHBSPUOKE-QHCPKHFHSA-N 0 0 486.549 5.487 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccc(C(=O)OC)cc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008990229 554851979 /nfs/dbraw/zinc/85/19/79/554851979.db2.gz PNCKTMXSIZJKDC-UVHMKAGCSA-N 0 0 483.520 5.652 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c2ccccc21 ZINC000008990758 554852202 /nfs/dbraw/zinc/85/22/02/554852202.db2.gz IMOSLWAQGCYMON-ZMOGYAJESA-N 0 0 463.486 5.184 50 30 JKEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1ccc(Cl)c(Cl)c1 ZINC000008991318 554852610 /nfs/dbraw/zinc/85/26/10/554852610.db2.gz OFYGNXKENMHXEJ-JMIUGGIZSA-N 0 0 465.285 5.516 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2ccccc21 ZINC000008991344 554852668 /nfs/dbraw/zinc/85/26/68/554852668.db2.gz AMEBVVLGDYDCOI-BRJLIKDPSA-N 0 0 464.348 7.163 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4Cl)c3C)C2=O)c2ccccc21 ZINC000008992039 554853077 /nfs/dbraw/zinc/85/30/77/554853077.db2.gz WMXMBEVDUUCRBX-ZVHZXABRSA-N 0 0 457.913 6.458 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)cc1 ZINC000008992135 554853092 /nfs/dbraw/zinc/85/30/92/554853092.db2.gz ZWPBYAUREDVKRB-YVNNLAQVSA-N 0 0 493.309 5.459 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4cccc(OC)c4)c3C)C1=O)cn2C ZINC000008992617 554853273 /nfs/dbraw/zinc/85/32/73/554853273.db2.gz GZNICVRSRNLCBG-DHRITJCHSA-N 0 0 469.493 5.339 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2cc(OC)ccc21 ZINC000008993381 554853681 /nfs/dbraw/zinc/85/36/81/554853681.db2.gz VMSAXEWRVHCHGS-NSKAYECMSA-N 0 0 494.374 7.172 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008993668 554853903 /nfs/dbraw/zinc/85/39/03/554853903.db2.gz QPERNTZNLJJILU-XAEWVKIDSA-N 0 0 465.505 5.905 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3cccc([N+](=O)[O-])c3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000008994149 554854149 /nfs/dbraw/zinc/85/41/49/554854149.db2.gz YWEJSBHVZJBFIQ-FQEVSTJZSA-N 0 0 460.530 5.252 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000008996247 554856649 /nfs/dbraw/zinc/85/66/49/554856649.db2.gz LTDCWDOHMOCHRN-QFIPXVFZSA-N 0 0 474.513 5.486 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)o2)c1 ZINC000008996627 554857649 /nfs/dbraw/zinc/85/76/49/554857649.db2.gz ZSNMPRPBVDIQJR-OAQYLSRUSA-N 0 0 460.511 5.298 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3cccs3)sc2c1 ZINC000008996674 554857668 /nfs/dbraw/zinc/85/76/68/554857668.db2.gz GENSGOYAFZDWQL-OAQYLSRUSA-N 0 0 492.578 5.466 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000008996625 554857726 /nfs/dbraw/zinc/85/77/26/554857726.db2.gz DRUFIBHZBCFXSY-HSZRJFAPSA-N 0 0 470.550 5.650 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000009007637 554860924 /nfs/dbraw/zinc/86/09/24/554860924.db2.gz AVGVWSMIWKUOLL-QTEAAIINSA-N 0 0 451.498 5.125 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009007638 554860932 /nfs/dbraw/zinc/86/09/32/554860932.db2.gz UOCWMZNBLGMXMY-XMMPIXPASA-N 0 0 468.578 6.511 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009007628 554861009 /nfs/dbraw/zinc/86/10/09/554861009.db2.gz BRUWCAVRXSXJQE-QHCPKHFHSA-N 0 0 488.634 6.881 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009007829 554861287 /nfs/dbraw/zinc/86/12/87/554861287.db2.gz SGXASFLAEMHQRY-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009007859 554861576 /nfs/dbraw/zinc/86/15/76/554861576.db2.gz HGWXOLTZRYYRMF-QHCPKHFHSA-N 0 0 488.540 5.925 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009007949 554861594 /nfs/dbraw/zinc/86/15/94/554861594.db2.gz YZYWMEPGFDERML-HXUWFJFHSA-N 0 0 462.552 5.458 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009007860 554861620 /nfs/dbraw/zinc/86/16/20/554861620.db2.gz HGWXOLTZRYYRMF-HSZRJFAPSA-N 0 0 488.540 5.925 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009008065 554862228 /nfs/dbraw/zinc/86/22/28/554862228.db2.gz IANCBQKBNFILIX-DEOSSOPVSA-N 0 0 482.605 6.685 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc(Cl)cc1 ZINC000009008071 554862260 /nfs/dbraw/zinc/86/22/60/554862260.db2.gz DAUPIKPDQLHIGW-SANMLTNESA-N 0 0 488.056 7.353 50 30 biogenic,in-vitro JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000009008133 554862286 /nfs/dbraw/zinc/86/22/86/554862286.db2.gz RMWYDQXKLUYGOP-FQEVSTJZSA-N 0 0 468.962 5.513 50 30 JKEARN COc1ccc(C(=O)NC2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@@H]3c3ccc(F)cc3)N2)cc1 ZINC000009011828 554864330 /nfs/dbraw/zinc/86/43/30/554864330.db2.gz LOXYLUSEEKZRME-JOCHJYFZSA-N 0 0 475.911 5.121 50 30 JKEARN Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)Nc5ccccc5)n42)COC(C)(C)C3)cc1 ZINC000009187488 554959941 /nfs/dbraw/zinc/95/99/41/554959941.db2.gz VNHNVSPWFVCDFL-UHFFFAOYSA-N 0 0 498.612 5.235 50 30 JKEARN CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 ZINC000009207528 554976629 /nfs/dbraw/zinc/97/66/29/554976629.db2.gz KYOGOMGQRRYVHM-UHFFFAOYSA-N 0 0 488.592 5.038 50 30 JKEARN CC[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4sccc4C#N)n3C)cc2C1 ZINC000009255760 555032137 /nfs/dbraw/zinc/03/21/37/555032137.db2.gz UKJSEQZVXACNAF-STQMWFEESA-N 0 0 457.650 5.111 50 30 JKEARN Cc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000009260834 555035747 /nfs/dbraw/zinc/03/57/47/555035747.db2.gz GBNDQKQRNGYRCW-LPYMAVHISA-N 0 0 459.596 6.147 50 30 JKEARN Cc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(I)c(C)c1 ZINC000009262752 555037550 /nfs/dbraw/zinc/03/75/50/555037550.db2.gz SWIDUQFJUZBJFX-FOKLQQMPSA-N 0 0 458.299 5.486 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000009270431 555044584 /nfs/dbraw/zinc/04/45/84/555044584.db2.gz SRDOTCPLHRZRGE-HXUWFJFHSA-N 0 0 459.424 5.300 50 30 JKEARN COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1OCc1ccccc1C#N ZINC000009296205 555072649 /nfs/dbraw/zinc/07/26/49/555072649.db2.gz GKBRSSDTAJISIG-XKZIYDEJSA-N 0 0 489.984 5.404 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3ccco3)N4)sc2C1 ZINC000009305249 555078340 /nfs/dbraw/zinc/07/83/40/555078340.db2.gz UQWMDFLVVXNLSS-YRILPIOLSA-N 0 0 475.496 5.447 50 30 JKEARN N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000009310399 555086097 /nfs/dbraw/zinc/08/60/97/555086097.db2.gz SXWIMYSNOOEZDD-WSDLNYQXSA-N 0 0 473.535 5.451 50 30 JKEARN N#Cc1c(SCc2ccccc2)nc2c(c1-c1ccc(OCc3ccccc3)cc1)CCCC2 ZINC000009354813 555119470 /nfs/dbraw/zinc/11/94/70/555119470.db2.gz NUVCXTQHQXBQGO-UHFFFAOYSA-N 0 0 462.618 7.370 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000009380195 555142210 /nfs/dbraw/zinc/14/22/10/555142210.db2.gz VWUNQCAJDZGZLG-HXUWFJFHSA-N 0 0 481.289 5.074 50 30 JKEARN Cc1c(C#N)c(NC(=O)c2sc3ccccc3c2Cl)sc1Cc1ccc2c(c1)OCO2 ZINC000009390685 555151917 /nfs/dbraw/zinc/15/19/17/555151917.db2.gz OGAXRMHGTMOCJS-UHFFFAOYSA-N 0 0 466.971 6.368 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@H](c1cccs1)C[C@@H]3C(F)(F)F)CCC2 ZINC000009410760 555177568 /nfs/dbraw/zinc/17/75/68/555177568.db2.gz MSKHSGVVZHAYFA-XJKSGUPXSA-N 0 0 463.510 5.279 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@@H](c1cccs1)C[C@H]3C(F)(F)F)CCC2 ZINC000009410762 555177573 /nfs/dbraw/zinc/17/75/73/555177573.db2.gz MSKHSGVVZHAYFA-CJNGLKHVSA-N 0 0 463.510 5.279 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3s2)cc(OC)c1OCCOc1ccccc1Cl ZINC000009424907 555189669 /nfs/dbraw/zinc/18/96/69/555189669.db2.gz DZVTYJFHCURGPK-CVKSISIWSA-N 0 0 483.977 5.871 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)s2)c1 ZINC000009435079 555205928 /nfs/dbraw/zinc/20/59/28/555205928.db2.gz ARVYBWFJVAHWQQ-UZTOHYMASA-N 0 0 477.626 5.913 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009462938 555232197 /nfs/dbraw/zinc/23/21/97/555232197.db2.gz IDOWGYXMBQKCCZ-HSZRJFAPSA-N 0 0 458.470 5.301 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009463973 555234909 /nfs/dbraw/zinc/23/49/09/555234909.db2.gz FRLZJBRLEXCIQV-NSYGIPOTSA-N 0 0 473.956 5.484 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)o2)cc1C ZINC000009464145 555235665 /nfs/dbraw/zinc/23/56/65/555235665.db2.gz ZLTMIJHUQOCGIR-QFIPXVFZSA-N 0 0 474.538 5.606 50 30 JKEARN C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C#N)c1 ZINC000009469270 555250903 /nfs/dbraw/zinc/25/09/03/555250903.db2.gz LGZJTDZECYGITC-CQSZACIVSA-N 0 0 495.395 5.627 50 30 JKEARN Cc1ccc(C)c(-n2c(SCc3ccccc3C#N)nnc2-c2cc3sccc3n2C)c1 ZINC000009477750 555258923 /nfs/dbraw/zinc/25/89/23/555258923.db2.gz RMEOAVVPEMLRRL-UHFFFAOYSA-N 0 0 455.612 6.268 50 30 JKEARN Cc1cc(C)c(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cc3sccc3n2C)c(C)c1 ZINC000009477721 555258934 /nfs/dbraw/zinc/25/89/34/555258934.db2.gz PYLXDUMQILSYJQ-UHFFFAOYSA-N 0 0 469.639 6.577 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F ZINC000009508130 555293883 /nfs/dbraw/zinc/29/38/83/555293883.db2.gz NFAMTHXORYVVSW-UHFFFAOYSA-N 0 0 481.915 5.468 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009512475 555302385 /nfs/dbraw/zinc/30/23/85/555302385.db2.gz WEAYMMFRDWTZJH-JOCHJYFZSA-N 0 0 484.335 5.930 50 30 JKEARN C[C@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)Nc1sccc1C#N ZINC000009516963 555309162 /nfs/dbraw/zinc/30/91/62/555309162.db2.gz JHSOHSOGZKZSBY-INIZCTEOSA-N 0 0 477.590 5.379 50 30 JKEARN COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000013141430 555338863 /nfs/dbraw/zinc/33/88/63/555338863.db2.gz CVXVOZZXSSVDKI-UHFFFAOYSA-N 0 0 450.951 5.369 50 30 JKEARN C=CCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2scc(-c3cccs3)c2c1=O ZINC000009634864 555340653 /nfs/dbraw/zinc/34/06/53/555340653.db2.gz VEZLYSQFQRYMJY-CYBMUJFWSA-N 0 0 484.653 5.106 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)c1C ZINC000013145336 555341879 /nfs/dbraw/zinc/34/18/79/555341879.db2.gz CFAGYTZEMQKXFZ-UHFFFAOYSA-N 0 0 481.687 6.031 50 30 JKEARN CCOc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009635928 555343434 /nfs/dbraw/zinc/34/34/34/555343434.db2.gz WJCYHUQKGHKNSI-MUUNZHRXSA-N 0 0 466.581 6.538 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@H](c1ccc(F)cc1)N2 ZINC000009635897 555343529 /nfs/dbraw/zinc/34/35/29/555343529.db2.gz RGPLZVQNNBDYQI-XJFCNFDWSA-N 0 0 488.562 7.036 50 30 JKEARN Cc1cc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n2c3ccccc3nc2c1C#N ZINC000013146408 555345626 /nfs/dbraw/zinc/34/56/26/555345626.db2.gz IARPXFORNPHEBQ-UHFFFAOYSA-N 0 0 475.788 6.359 50 30 JKEARN COc1cc(C#N)ccc1O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000009640720 555351006 /nfs/dbraw/zinc/35/10/06/555351006.db2.gz SJNXVPOIVKKDPM-NRFANRHFSA-N 0 0 460.839 5.998 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2C2CCCCC2)cc1 ZINC000013149190 555351628 /nfs/dbraw/zinc/35/16/28/555351628.db2.gz FJPIKGDTJLYUCA-UHFFFAOYSA-N 0 0 482.009 5.715 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1cccs1)CC2 ZINC000013149120 555351687 /nfs/dbraw/zinc/35/16/87/555351687.db2.gz YQECEEZUYHHFLA-FOWTUZBSSA-N 0 0 499.979 6.104 50 30 JKEARN N#Cc1ccc(CSc2nnc(NC(=O)COc3ccccc3-c3ccccc3)s2)cc1 ZINC000009646087 555359233 /nfs/dbraw/zinc/35/92/33/555359233.db2.gz PGQHNHQQIWGMSN-UHFFFAOYSA-N 0 0 458.568 5.387 50 30 JKEARN Cc1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1c[nH]c2ccccc21 ZINC000009561821 555360849 /nfs/dbraw/zinc/36/08/49/555360849.db2.gz UNPZPYLXHYEHDD-UHFFFAOYSA-N 0 0 498.999 5.980 50 30 JKEARN Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1 ZINC000009562246 555362566 /nfs/dbraw/zinc/36/25/66/555362566.db2.gz RRJSVADLKBDWQB-UHFFFAOYSA-N 0 0 459.962 5.499 50 30 JKEARN Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)cc3)S2)cc1C ZINC000009659609 555363024 /nfs/dbraw/zinc/36/30/24/555363024.db2.gz WIGJDRNEBFJREI-HMAPJEAMSA-N 0 0 451.016 7.000 50 30 JKEARN N#CC1(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc43)o2)CCCC1 ZINC000013164297 555364460 /nfs/dbraw/zinc/36/44/60/555364460.db2.gz NVPUZRQSEBWLTG-UHFFFAOYSA-N 0 0 489.988 5.650 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1SCc1ccc(C#N)cc1 ZINC000013164754 555366396 /nfs/dbraw/zinc/36/63/96/555366396.db2.gz PRNVYUTYFOKTPZ-UHFFFAOYSA-N 0 0 452.583 5.583 50 30 JKEARN O=c1c(C=[NH+]CCc2c[nH]c3ccccc23)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000013165465 555368846 /nfs/dbraw/zinc/36/88/46/555368846.db2.gz QBNHFEZKLFFGOF-OGLMXYFKSA-N 0 0 463.566 5.585 50 30 JKEARN COc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CCCC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1 ZINC000013175496 555369149 /nfs/dbraw/zinc/36/91/49/555369149.db2.gz ISZCDMOJYBIGBG-VPUSJEBWSA-N 0 0 477.516 5.321 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CCC1)[C@H]2c1cccc(OCc2cccc(Cl)c2)c1 ZINC000013208551 555369567 /nfs/dbraw/zinc/36/95/67/555369567.db2.gz YOALXGVNHZHHJB-RUZDIDTESA-N 0 0 461.989 6.256 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc3ccccc3c2)c1 ZINC000013286054 555371658 /nfs/dbraw/zinc/37/16/58/555371658.db2.gz IGHYNFSOGOJISZ-BZUZNSEFSA-N 0 0 479.630 7.327 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(C2CCCCC2)cc1 ZINC000013286333 555371956 /nfs/dbraw/zinc/37/19/56/555371956.db2.gz VNGRJDAWJORCHJ-GZCDXWOBSA-N 0 0 477.699 7.509 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\[C@@H](C)c1ccccc1 ZINC000013286180 555371978 /nfs/dbraw/zinc/37/19/78/555371978.db2.gz TWQUMBITKRBWQO-IPWDATARSA-N 0 0 458.052 6.544 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)c(C)c3)N(c3cccc(C)c3)C1=O)S2 ZINC000013286310 555371985 /nfs/dbraw/zinc/37/19/85/555371985.db2.gz PSFMYURXGSJIHY-GZCDXWOBSA-N 0 0 487.650 6.799 50 30 JKEARN CC(C)(C)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1 ZINC000009575709 555372065 /nfs/dbraw/zinc/37/20/65/555372065.db2.gz PIENYYOMCRNPPO-UCQKPKSFSA-N 0 0 452.503 5.507 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccc2c(c1)OCO2 ZINC000009575676 555372092 /nfs/dbraw/zinc/37/20/92/555372092.db2.gz DTDNDJNBSZFIMY-YXSASFKJSA-N 0 0 455.249 5.558 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3)S/C2=N\c2ccccc2)cc1 ZINC000013286236 555372101 /nfs/dbraw/zinc/37/21/01/555372101.db2.gz BUVGMLDMHCHVSM-DSTPSKMHSA-N 0 0 485.609 5.336 50 30 JKEARN Cc1ccc(-c2csc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)n2)s1 ZINC000009576395 555373289 /nfs/dbraw/zinc/37/32/89/555373289.db2.gz IOAIXGRFFAQSJD-UHFFFAOYSA-N 0 0 490.635 6.035 50 30 JKEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000013303636 555374000 /nfs/dbraw/zinc/37/40/00/555374000.db2.gz QBWLWXHTEDANPQ-FMIVXFBMSA-N 0 0 475.298 5.762 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(OC)c(OC)c3)n2)c(OC)c1 ZINC000013305391 555374710 /nfs/dbraw/zinc/37/47/10/555374710.db2.gz XITYCSKVTOXTHH-OGLMXYFKSA-N 0 0 470.529 5.291 50 30 JKEARN O=C(/C=C/c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000013304993 555374743 /nfs/dbraw/zinc/37/47/43/555374743.db2.gz FTBZAWHKXLLCEV-FOCLMDBBSA-N 0 0 498.494 5.184 50 30 JKEARN C=CCN(C(=O)CSc1nnc(C2CC2)n1C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000009665171 555375512 /nfs/dbraw/zinc/37/55/12/555375512.db2.gz XZQXVHCBPVDVJL-UHFFFAOYSA-N 0 0 480.446 5.434 50 30 JKEARN C=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1c(F)cccc1Cl ZINC000013325867 555376373 /nfs/dbraw/zinc/37/63/73/555376373.db2.gz NBTTZNRPNKWBNO-UHFFFAOYSA-N 0 0 457.880 6.147 50 30 JKEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)n1C1CCCCC1 ZINC000009578006 555377856 /nfs/dbraw/zinc/37/78/56/555377856.db2.gz BXTXLBYSHPAEOF-UHFFFAOYSA-N 0 0 480.613 5.300 50 30 JKEARN Cc1sc(N=NCc2ccc(OC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc1-c1ccccc1 ZINC000009668259 555382085 /nfs/dbraw/zinc/38/20/85/555382085.db2.gz AJHZYMGWOJEAMX-MZJWZYIUSA-N 0 0 482.392 7.091 50 30 JKEARN C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009580110 555385202 /nfs/dbraw/zinc/38/52/02/555385202.db2.gz MENOFKPEEDJNKX-LBPRGKRZSA-N 0 0 459.622 5.065 50 30 JKEARN Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5ccccc5)n42)COC(C)(C)C3)cc1 ZINC000009580635 555386236 /nfs/dbraw/zinc/38/62/36/555386236.db2.gz WPZBGZCSFPSUFE-UHFFFAOYSA-N 0 0 455.587 5.797 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc(F)cc3)nn21 ZINC000013363381 555388231 /nfs/dbraw/zinc/38/82/31/555388231.db2.gz JARBOZQOMBVJLQ-QFIPXVFZSA-N 0 0 450.539 5.130 50 30 JKEARN C[C@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N1CCCCC1 ZINC000009671022 555389294 /nfs/dbraw/zinc/38/92/94/555389294.db2.gz REJMWAFECZUJOI-OAHLLOKOSA-N 0 0 487.054 5.132 50 30 JKEARN O=C(N/C=N\OCc1ccc(Cl)cc1Cl)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 ZINC000013398893 555395499 /nfs/dbraw/zinc/39/54/99/555395499.db2.gz YVDYHIFUNFAFHU-UHFFFAOYSA-N 0 0 485.154 5.749 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1ccccc1Cl ZINC000013476669 555402912 /nfs/dbraw/zinc/40/29/12/555402912.db2.gz VNZQYPVQDVYELJ-KGENOOAVSA-N 0 0 464.930 5.459 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009600972 555424701 /nfs/dbraw/zinc/42/47/01/555424701.db2.gz CSVPCYJRCVRJMK-QUGAMOGWSA-N 0 0 465.380 6.982 50 30 JKEARN COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000009601025 555424933 /nfs/dbraw/zinc/42/49/33/555424933.db2.gz CGWIJTVNDFRJCP-WKRVVKTRSA-N 0 0 461.561 6.924 50 30 JKEARN COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(OC)cc2)cc1 ZINC000009601095 555425069 /nfs/dbraw/zinc/42/50/69/555425069.db2.gz NMEXFSDTFZKIIU-PNJMJVHGSA-N 0 0 493.560 5.003 50 30 JKEARN COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000009601027 555425080 /nfs/dbraw/zinc/42/50/80/555425080.db2.gz CGWIJTVNDFRJCP-JPZYQRIQSA-N 0 0 461.561 6.924 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000009601045 555425088 /nfs/dbraw/zinc/42/50/88/555425088.db2.gz ASBNWHUABSUZNU-OAQYLSRUSA-N 0 0 476.941 5.741 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl ZINC000009602056 555428237 /nfs/dbraw/zinc/42/82/37/555428237.db2.gz KADVACVHEHREAK-XDBZFTIUSA-N 0 0 491.418 7.304 50 30 JKEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3cccc(F)c3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009608790 555436567 /nfs/dbraw/zinc/43/65/67/555436567.db2.gz ZBTKZWBTAWAVOF-OAQYLSRUSA-N 0 0 491.588 5.411 50 30 JKEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3ccccc3C)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009608818 555436626 /nfs/dbraw/zinc/43/66/26/555436626.db2.gz IGAUATMBHFJNQM-QFIPXVFZSA-N 0 0 487.625 5.580 50 30 JKEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCc4cccc(F)c4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009608794 555436684 /nfs/dbraw/zinc/43/66/84/555436684.db2.gz IINUIWHBVRFKBN-NRFANRHFSA-N 0 0 491.588 5.411 50 30 JKEARN COCCCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)S/C1=N\c1ccccc1 ZINC000009720638 555452501 /nfs/dbraw/zinc/45/25/01/555452501.db2.gz XDJZUYHIGZAAEI-XZXOCULKSA-N 0 0 485.030 6.725 50 30 JKEARN Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCCC4)cc1C ZINC000009615463 555452781 /nfs/dbraw/zinc/45/27/81/555452781.db2.gz PUOGAOWTEOXWNS-UHFFFAOYSA-N 0 0 455.583 5.020 50 30 JKEARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C)cc(C)c2C#N)cc1OC ZINC000009616242 555453514 /nfs/dbraw/zinc/45/35/14/555453514.db2.gz RWJZLUVZPKFJHO-FQEVSTJZSA-N 0 0 492.626 5.119 50 30 JKEARN C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009726750 555460444 /nfs/dbraw/zinc/46/04/44/555460444.db2.gz STPSKPQPZWFEFZ-CYBMUJFWSA-N 0 0 469.661 5.663 50 30 JKEARN COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n1-c1ccccc1 ZINC000009632215 555462808 /nfs/dbraw/zinc/46/28/08/555462808.db2.gz VBNUQSJEOJYQNC-UHFFFAOYSA-N 0 0 475.961 5.199 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000009730691 555466698 /nfs/dbraw/zinc/46/66/98/555466698.db2.gz FBSHOLPOJPRMRJ-MHZLTWQESA-N 0 0 475.585 5.238 50 30 JKEARN COc1cc(C(=O)Nc2ccc(C(C)=NOC(=O)Nc3ccc(C)cc3)cc2)cc(OC)c1OC ZINC000013509893 555481997 /nfs/dbraw/zinc/48/19/97/555481997.db2.gz PLWDHVHXXCAPRX-RHANQZHGSA-N 0 0 477.517 5.246 50 30 JKEARN Cc1ccc(N2C(=O)[C@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000013514106 555484856 /nfs/dbraw/zinc/48/48/56/555484856.db2.gz JXBAWLBWOISSKN-QHCPKHFHSA-N 0 0 476.520 5.086 50 30 JKEARN Cc1ccc(OCCOc2cccc(C(F)(F)F)c2)c(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000013514434 555485380 /nfs/dbraw/zinc/48/53/80/555485380.db2.gz OSSGIOGLRZXUHZ-RWPZCVJISA-N 0 0 471.504 6.527 50 30 JKEARN N#Cc1c(SC[C@@H](O)C[S@](=O)Cc2ccccc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000009761175 555485519 /nfs/dbraw/zinc/48/55/19/555485519.db2.gz WTDHSKFUWXVDGD-QLCIJSRNSA-N 0 0 482.574 5.102 50 30 JKEARN N#Cc1c(SC[C@@H](O)C[S@@](=O)Cc2ccccc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000009761176 555485564 /nfs/dbraw/zinc/48/55/64/555485564.db2.gz WTDHSKFUWXVDGD-LHEBDHONSA-N 0 0 482.574 5.102 50 30 JKEARN Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@H](c1ccccn1)C1=C(CCCC1=O)N2 ZINC000013524200 555486749 /nfs/dbraw/zinc/48/67/49/555486749.db2.gz JXTKFDWBEWNDMY-NRFANRHFSA-N 0 0 458.871 5.812 50 30 JKEARN Cc1ccc(-c2cc(/C=C/c3cccc(C(F)(F)F)c3)c(C#N)c3nc4ccccc4n32)cc1 ZINC000013527122 555487824 /nfs/dbraw/zinc/48/78/24/555487824.db2.gz NBAIJGAEUZHGEF-SDNWHVSQSA-N 0 0 453.467 7.524 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000013548557 555490487 /nfs/dbraw/zinc/49/04/87/555490487.db2.gz IUQYTBUFMJYWCO-DEOSSOPVSA-N 0 0 484.577 5.959 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000013549195 555490759 /nfs/dbraw/zinc/49/07/59/555490759.db2.gz JQHQBKJHOWVEPU-JOCHJYFZSA-N 0 0 457.954 5.052 50 30 JKEARN COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000013549481 555491133 /nfs/dbraw/zinc/49/11/33/555491133.db2.gz KURBZVGKTLKIMV-HSZRJFAPSA-N 0 0 459.546 5.104 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000013550275 555491237 /nfs/dbraw/zinc/49/12/37/555491237.db2.gz JNYAIRXEFWBBHH-JLCFBVMHSA-N 0 0 455.341 6.257 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)cc2)c1 ZINC000013551926 555492302 /nfs/dbraw/zinc/49/23/02/555492302.db2.gz FAEYISFCCVEAKW-AREMUKBSSA-N 0 0 480.520 5.341 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccccc3OC)sc2c1 ZINC000013552539 555492808 /nfs/dbraw/zinc/49/28/08/555492808.db2.gz KILWDIPKNFBTKL-JOCHJYFZSA-N 0 0 474.538 5.552 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1 ZINC000013552470 555492843 /nfs/dbraw/zinc/49/28/43/555492843.db2.gz YCNRLQPJOYYMIL-OFNKIYASSA-N 0 0 467.388 6.318 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)cc1 ZINC000013555613 555493717 /nfs/dbraw/zinc/49/37/17/555493717.db2.gz STASJWMWUVUFJW-DEOSSOPVSA-N 0 0 464.477 5.557 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC ZINC000013568644 555506859 /nfs/dbraw/zinc/50/68/59/555506859.db2.gz JJIQQWHXLJHAQO-SOKVYYICSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC ZINC000013568658 555506876 /nfs/dbraw/zinc/50/68/76/555506876.db2.gz RVFWRDNCDSWGBC-JMQGSBJISA-N 0 0 456.542 5.692 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)ccc1O ZINC000013568624 555506881 /nfs/dbraw/zinc/50/68/81/555506881.db2.gz WLGGCACNUICCEE-CRYYWNKWSA-N 0 0 460.961 6.424 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2Cl)cc(OC)c1OC ZINC000013568637 555506900 /nfs/dbraw/zinc/50/69/00/555506900.db2.gz YJJIRMYKSSJWFH-DOMZBBRYSA-N 0 0 476.356 5.024 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)c1 ZINC000013568651 555506934 /nfs/dbraw/zinc/50/69/34/555506934.db2.gz VPUMJIVLZSZTSD-DNOBIOAJSA-N 0 0 456.542 5.692 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000013568687 555507106 /nfs/dbraw/zinc/50/71/06/555507106.db2.gz VHBXTIOKRDWOSA-RHSMWYFYSA-N 0 0 460.357 5.405 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)c1 ZINC000013569169 555507521 /nfs/dbraw/zinc/50/75/21/555507521.db2.gz GXWKBAAUGSZOFO-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1C ZINC000009789259 555507980 /nfs/dbraw/zinc/50/79/80/555507980.db2.gz GZIASSQEZKBSHK-MRXNPFEDSA-N 0 0 465.648 5.595 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000013570604 555508816 /nfs/dbraw/zinc/50/88/16/555508816.db2.gz LKZKYSHBYODNQQ-VWLOTQADSA-N 0 0 479.617 5.552 50 30 JKEARN CCc1sc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(Br)cc1 ZINC000019841689 555509071 /nfs/dbraw/zinc/50/90/71/555509071.db2.gz AVFZWFZNTGQVGE-UHFFFAOYSA-N 0 0 468.420 6.047 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccs3)sc2c1 ZINC000013570753 555509089 /nfs/dbraw/zinc/50/90/89/555509089.db2.gz LOKHIAZYNOPXBG-GOSISDBHSA-N 0 0 452.582 5.765 50 30 JKEARN COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)ccc1O ZINC000013570808 555509139 /nfs/dbraw/zinc/50/91/39/555509139.db2.gz NXZJJRIBPOQAGM-WTYVLRPYSA-N 0 0 493.563 5.559 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(O)cc3)cc2)c1 ZINC000013570734 555509172 /nfs/dbraw/zinc/50/91/72/555509172.db2.gz AQLQFFAJMVEFDS-MHZLTWQESA-N 0 0 495.531 5.651 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000013571175 555509636 /nfs/dbraw/zinc/50/96/36/555509636.db2.gz ANGVJQTTWWFFAV-XMMPIXPASA-N 0 0 484.577 5.959 50 30 JKEARN CN1CCc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019852800 555511916 /nfs/dbraw/zinc/51/19/16/555511916.db2.gz ZAWOZLAIRICOAC-UHFFFAOYSA-N 0 0 481.646 6.312 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000019855295 555512463 /nfs/dbraw/zinc/51/24/63/555512463.db2.gz BCOGXURRRVNMRV-CCLHPLFOSA-N 0 0 491.584 5.026 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 ZINC000013574029 555512449 /nfs/dbraw/zinc/51/24/49/555512449.db2.gz XVNOOXDQQSZBNR-UHFFFAOYSA-N 0 0 459.405 5.520 50 30 JKEARN COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c1 ZINC000013574064 555512450 /nfs/dbraw/zinc/51/24/50/555512450.db2.gz GSVWNYUCNWAUIK-UHFFFAOYSA-N 0 0 497.532 6.176 50 30 JKEARN N#Cc1c(-c2cccc(F)c2)cc(-c2ccc(Cl)cc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O ZINC000013574155 555512735 /nfs/dbraw/zinc/51/27/35/555512735.db2.gz LYNHIQNIFSNBDX-UHFFFAOYSA-N 0 0 489.915 6.952 50 30 JKEARN COc1ccc(-c2cc(-c3cccc(F)c3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 ZINC000013574121 555512739 /nfs/dbraw/zinc/51/27/39/555512739.db2.gz ZNZUEFUMMCGHJC-UHFFFAOYSA-N 0 0 485.496 6.307 50 30 JKEARN COc1cccc(-c2cc(-c3ccc(F)cc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c1 ZINC000013574164 555512843 /nfs/dbraw/zinc/51/28/43/555512843.db2.gz POYIVXJQCJJQTH-UHFFFAOYSA-N 0 0 485.496 6.307 50 30 JKEARN Nc1c2cc3c(nc2sc1C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1)CCCCC3 ZINC000013574658 555513158 /nfs/dbraw/zinc/51/31/58/555513158.db2.gz AOKYLOBWBAZWSK-OUKQBFOZSA-N 0 0 473.623 6.357 50 30 JKEARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)C=Cc3cccs3)cc2)c(C)c1 ZINC000013574982 555513427 /nfs/dbraw/zinc/51/34/27/555513427.db2.gz UMYRLYSSSPCYPI-ZRDIBKRKSA-N 0 0 475.566 5.406 50 30 JKEARN N#Cc1c(Sc2ncccc2[N+](=O)[O-])nc(-c2ccc(Cl)cc2)cc1-c1cccc(F)c1 ZINC000013575931 555515007 /nfs/dbraw/zinc/51/50/07/555515007.db2.gz WQPWWUPLYZCBJH-UHFFFAOYSA-N 0 0 462.893 6.534 50 30 JKEARN Cc1ccc(N2C(=O)S[C@@H](S/C(=N\c3cccc(C)c3)Nc3cccc(C)c3)C2=O)cc1 ZINC000013576831 555516149 /nfs/dbraw/zinc/51/61/49/555516149.db2.gz OSPGAMANTGTGKF-HSZRJFAPSA-N 0 0 461.612 6.671 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000019857858 555518873 /nfs/dbraw/zinc/51/88/73/555518873.db2.gz RHMGQKDHCDYNTO-ZFUCPZCZSA-N 0 0 499.654 5.304 50 30 JKEARN N#CCCN1C(=O)COc2ccc(-c3cc(-c4ccc(Cl)cc4)cc(-c4ccccc4)n3)cc21 ZINC000019862839 555520744 /nfs/dbraw/zinc/52/07/44/555520744.db2.gz FTQWAZDZKYIYIP-UHFFFAOYSA-N 0 0 465.940 6.375 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(F)cc3)cc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)n2)cc1 ZINC000019862931 555520759 /nfs/dbraw/zinc/52/07/59/555520759.db2.gz GXEVLXIUTWFYCS-UHFFFAOYSA-N 0 0 463.512 6.169 50 30 JKEARN COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000013590318 555524880 /nfs/dbraw/zinc/52/48/80/555524880.db2.gz RLYHEBIPCLWGLE-WJVNUPORSA-N 0 0 485.580 5.273 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000019880555 555525519 /nfs/dbraw/zinc/52/55/19/555525519.db2.gz NGHNNCLUXBGQGW-IADCTJSHSA-N 0 0 479.576 5.800 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019881130 555526673 /nfs/dbraw/zinc/52/66/73/555526673.db2.gz HOXDDGUHMYOCCH-HOFKKMOUSA-N 0 0 450.538 5.187 50 30 JKEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000013592239 555526776 /nfs/dbraw/zinc/52/67/76/555526776.db2.gz GCPXTLBSNXVMGC-CJFMBICVSA-N 0 0 463.537 5.545 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F ZINC000019892758 555531295 /nfs/dbraw/zinc/53/12/95/555531295.db2.gz QCZJTGCLIZURTA-JHPRIADQSA-N 0 0 493.575 5.546 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 ZINC000019892615 555531320 /nfs/dbraw/zinc/53/13/20/555531320.db2.gz WNWYRMLAWOBHBG-ZQDHAPQSSA-N 0 0 493.575 5.546 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000019894274 555531872 /nfs/dbraw/zinc/53/18/72/555531872.db2.gz WDVAJOXHXBPPSR-NDEPHWFRSA-N 0 0 469.560 6.081 50 30 JKEARN CCc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4nc5ccccc5n4CC)c3c2N)cc1 ZINC000019897739 555533297 /nfs/dbraw/zinc/53/32/97/555533297.db2.gz GUKOYCGHZWXJKW-UHFFFAOYSA-N 0 0 466.570 5.162 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000019904454 555536150 /nfs/dbraw/zinc/53/61/50/555536150.db2.gz ZQODHEJCJCMZJC-MBUUUQTISA-N 0 0 479.573 5.309 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000019904440 555536159 /nfs/dbraw/zinc/53/61/59/555536159.db2.gz CTBCVCBQDBCCCY-HWIKTNENSA-N 0 0 481.614 5.469 50 30 JKEARN CCOC(=O)c1noc(C)c1CSc1nc(C(F)(F)F)cc(-c2ccc(F)cc2)c1C#N ZINC000013641168 555547225 /nfs/dbraw/zinc/54/72/25/555547225.db2.gz ONBACUGNJYMBCE-UHFFFAOYSA-N 0 0 465.428 5.544 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccco3)nc3onc(-c4ccccc4)c31)CCC2 ZINC000013641289 555547561 /nfs/dbraw/zinc/54/75/61/555547561.db2.gz WFDLOEOPNADQSX-UHFFFAOYSA-N 0 0 452.495 5.824 50 30 JKEARN C=CCN(C(=O)c1cc(-c2ccc(Cl)cc2)nc2onc(C)c21)c1nc(C)c(C(C)=O)s1 ZINC000013641939 555548139 /nfs/dbraw/zinc/54/81/39/555548139.db2.gz FBLKGAGVCXGOBR-UHFFFAOYSA-N 0 0 466.950 5.652 50 30 JKEARN O[C@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 ZINC000013643048 555548530 /nfs/dbraw/zinc/54/85/30/555548530.db2.gz ZDEJHWIURVMLMQ-KRWDZBQOSA-N 0 0 476.377 5.228 50 30 JKEARN O=C(/C=C/c1ccc2nccnc2c1)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000013648283 555552576 /nfs/dbraw/zinc/55/25/76/555552576.db2.gz AJAPBJUJTKOZLU-YRNVUSSQSA-N 0 0 482.337 5.797 50 30 JKEARN N#CC(=NNc1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000013648212 555552634 /nfs/dbraw/zinc/55/26/34/555552634.db2.gz HLGQBKUXSBOKSO-IWIPYMOSSA-N 0 0 452.164 6.219 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1/N=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000013648642 555553066 /nfs/dbraw/zinc/55/30/66/555553066.db2.gz ZVACYVGSORSOJK-ZSOORSCXSA-N 0 0 492.528 6.720 50 30 JKEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2O/C1=C\c1ccc(Cl)cc1Cl ZINC000013653865 555554348 /nfs/dbraw/zinc/55/43/48/555554348.db2.gz SYYVGZFEIJMEAE-UKWGHVSLSA-N 0 0 481.740 6.031 50 30 JKEARN O=C1c2ccc([O-])c(C[NH+]3CCCCC3)c2O/C1=C\c1cc2cc(Br)ccc2o1 ZINC000013655286 555554934 /nfs/dbraw/zinc/55/49/34/555554934.db2.gz DXQJCTRYUOIBLG-MTJSOVHGSA-N 0 0 454.320 5.503 50 30 JKEARN C[N@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000013655639 555554983 /nfs/dbraw/zinc/55/49/83/555554983.db2.gz YOXMYJOPWISPTR-KSEXSDGBSA-N 0 0 463.917 5.160 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019938736 555557259 /nfs/dbraw/zinc/55/72/59/555557259.db2.gz VMJPEJBARNJQMM-RBISFHTESA-N 0 0 470.613 5.600 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000019943971 555562359 /nfs/dbraw/zinc/56/23/59/555562359.db2.gz BWKUACSJOLGJKH-UHFFFAOYSA-N 0 0 490.043 6.892 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccc(Cl)cc1 ZINC000019946873 555563426 /nfs/dbraw/zinc/56/34/26/555563426.db2.gz UXIFKXGGDYBUCT-UHFFFAOYSA-N 0 0 490.043 6.892 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000013686406 555579926 /nfs/dbraw/zinc/57/99/26/555579926.db2.gz SOXDKTRJTYBWJG-AFJIDDCJSA-N 0 0 486.999 6.659 50 30 JKEARN O=C(Nc1cccc(Cl)c1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2F)S1 ZINC000013688484 555581695 /nfs/dbraw/zinc/58/16/95/555581695.db2.gz VXWPKOWCPJEGOU-XNTIDICGSA-N 0 0 499.970 5.821 50 30 JKEARN C=C(C)C[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=S)Nc1ccc(C(=O)OC)cc1 ZINC000013688568 555582004 /nfs/dbraw/zinc/58/20/04/555582004.db2.gz AYUMGGIKVZCFFO-XMMPIXPASA-N 0 0 464.587 5.981 50 30 JKEARN COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1-c1ccc(Cl)cc1 ZINC000009987482 555586293 /nfs/dbraw/zinc/58/62/93/555586293.db2.gz INNOMGCPRGSVPP-UHFFFAOYSA-N 0 0 475.961 5.199 50 30 JKEARN CC[S@](=O)CCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N ZINC000009993065 555587583 /nfs/dbraw/zinc/58/75/83/555587583.db2.gz JOAHMWPLRGJYDZ-MUUNZHRXSA-N 0 0 471.445 5.910 50 30 JKEARN CCCC[S@](=O)C[C@@H](O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000009993172 555587855 /nfs/dbraw/zinc/58/78/55/555587855.db2.gz GIMPLGQWWGYBJS-GHRAFVERSA-N 0 0 464.656 5.598 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@@H](O)C[S@@](=O)Cc3ccccc3)n2)cc1 ZINC000009993177 555587861 /nfs/dbraw/zinc/58/78/61/555587861.db2.gz VFSIQDIGAKMPHB-XKWLHOGNSA-N 0 0 498.673 5.998 50 30 JKEARN N#Cc1c(SCC[S@@](=O)Cc2ccccc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000009993119 555587864 /nfs/dbraw/zinc/58/78/64/555587864.db2.gz CQPFBUIPGULSFP-HKBQPEDESA-N 0 0 460.649 6.390 50 30 JKEARN N#Cc1c(SC[S@](=O)Cc2ccc(Cl)cc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000009993109 555587870 /nfs/dbraw/zinc/58/78/70/555587870.db2.gz ZVCWSDDFJNDSIH-HKBQPEDESA-N 0 0 481.067 7.001 50 30 JKEARN CS[C@H]1CCCC[C@@]1(O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000009993186 555587875 /nfs/dbraw/zinc/58/78/75/555587875.db2.gz JLLZEXXAUYILGH-AHKZPQOWSA-N 0 0 460.668 6.725 50 30 JKEARN CC(C)(C)c1ccc([S@@](=O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)cc1 ZINC000009993111 555587900 /nfs/dbraw/zinc/58/79/00/555587900.db2.gz GVKUQSBAVVPTMB-MGBGTMOVSA-N 0 0 488.703 7.504 50 30 JKEARN CCCC[S@@](=O)C[C@H](O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000009993166 555587920 /nfs/dbraw/zinc/58/79/20/555587920.db2.gz GIMPLGQWWGYBJS-KCEHZKJRSA-N 0 0 464.656 5.598 50 30 JKEARN CCCCS(=O)(=O)C[C@H](O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000009993224 555588181 /nfs/dbraw/zinc/58/81/81/555588181.db2.gz INCVCICSHXTOBF-GOSISDBHSA-N 0 0 472.657 5.017 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)Oc1ccc(Cl)cc1Cc1ccccc1 ZINC000010034845 555601900 /nfs/dbraw/zinc/60/19/00/555601900.db2.gz CFRXKCDYZFSNGX-UHFFFAOYSA-N 0 0 455.966 7.173 50 30 JKEARN O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C(=N/c2ccccc2)N1Cc1cccnc1 ZINC000020030337 555605272 /nfs/dbraw/zinc/60/52/72/555605272.db2.gz MDBAQOXEVOCHLL-YNJVHSRFSA-N 0 0 458.562 5.625 50 30 JKEARN O=C(C=C1Nc2ccc([N+](=O)[O-])cc2NC1=CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000013739038 555606424 /nfs/dbraw/zinc/60/64/24/555606424.db2.gz KXPTXHUBDIOEAZ-VZHHCOETSA-N 0 0 480.307 6.273 50 30 JKEARN C=CCc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2Cl)c(OC)c1 ZINC000020032474 555607339 /nfs/dbraw/zinc/60/73/39/555607339.db2.gz VMXOXIZPDVDOHT-ITFAFNGDSA-N 0 0 495.988 5.312 50 30 JKEARN C=CCOc1ccc(Cl)cc1/C=C1/C(=N)N2C(SCc3ccccc3)=NSC2=NC1=O ZINC000013750086 555608814 /nfs/dbraw/zinc/60/88/14/555608814.db2.gz AAHFSXXJKPUCQC-XKVLWOBQSA-N 0 0 468.991 5.415 50 30 JKEARN C=C(C)Cn1c(SCC(=O)OCCCCCC)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000013756260 555610658 /nfs/dbraw/zinc/61/06/58/555610658.db2.gz JQJKEKLVIFDVBX-UHFFFAOYSA-N 0 0 464.653 5.101 50 30 JKEARN CCN1c2ccccc2S/C1=C\C=C1\S/C(=N\c2cccc3ccccc32)N(CC)C1=O ZINC000013756707 555610863 /nfs/dbraw/zinc/61/08/63/555610863.db2.gz YEMDLXNUTYJNKA-BTGFMZRZSA-N 0 0 457.624 6.780 50 30 JKEARN Clc1ccc(-c2nc3ccccc3c(N=NCc3ccc(Br)cc3)n2)c(Cl)c1 ZINC000013756585 555610894 /nfs/dbraw/zinc/61/08/94/555610894.db2.gz WECRWCBCRBJRJB-BRJLIKDPSA-N 0 0 472.173 6.812 50 30 JKEARN CC(N=Nc1nc(-c2ccccc2Cl)nc2ccccc21)c1ccc(Br)cc1 ZINC000013757019 555610905 /nfs/dbraw/zinc/61/09/05/555610905.db2.gz APHXXBBWOPXCLZ-MZJWZYIUSA-N 0 0 451.755 6.549 50 30 JKEARN C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000020036324 555610916 /nfs/dbraw/zinc/61/09/16/555610916.db2.gz HVNNJAUYAMHPRI-ZVHZXABRSA-N 0 0 490.506 5.374 50 30 JKEARN O=c1c2c(nc(N/N=C/c3ccccc3)n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 ZINC000013764471 555612851 /nfs/dbraw/zinc/61/28/51/555612851.db2.gz FFCPHEHLKPYTPH-RUMWWMSVSA-N 0 0 474.608 6.163 50 30 JKEARN CC(N=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1)c1c(O)ccc2ccccc21 ZINC000013765320 555613163 /nfs/dbraw/zinc/61/31/63/555613163.db2.gz HSVWVJCZRWETLY-UHBFCERESA-N 0 0 483.369 6.754 50 30 JKEARN CCCCN1C(=O)[C@@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000013770493 555614633 /nfs/dbraw/zinc/61/46/33/555614633.db2.gz LLIKZOZVOFMCEB-RUZDIDTESA-N 0 0 478.555 5.301 50 30 JKEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000020057741 555620743 /nfs/dbraw/zinc/62/07/43/555620743.db2.gz PPAFRKRGRUIPSH-UHFFFAOYSA-N 0 0 478.427 5.859 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccc(Cl)c1 ZINC000013803923 555622607 /nfs/dbraw/zinc/62/26/07/555622607.db2.gz RVUKBMAWAILWJC-UHFFFAOYSA-N 0 0 499.768 5.556 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Br ZINC000020068926 555625546 /nfs/dbraw/zinc/62/55/46/555625546.db2.gz BLQZMPZQMRUWRA-SBUREZEXSA-N 0 0 466.375 5.374 50 30 JKEARN Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccccc3F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000020069617 555626597 /nfs/dbraw/zinc/62/65/97/555626597.db2.gz FKSOPCVQCVZPMY-RUZDIDTESA-N 0 0 488.481 5.163 50 30 JKEARN CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C(=O)N1CCc1ccccc1 ZINC000020069984 555627043 /nfs/dbraw/zinc/62/70/43/555627043.db2.gz MZTZGHFVGJMXMT-MHZLTWQESA-N 0 0 498.545 5.226 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C(=N/c2ccccc2)N1c1ccccc1 ZINC000020074678 555628169 /nfs/dbraw/zinc/62/81/69/555628169.db2.gz RQAOYTLAJIFOHL-RWBSCQHUSA-N 0 0 467.506 6.663 50 30 JKEARN CCOc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000020074856 555628195 /nfs/dbraw/zinc/62/81/95/555628195.db2.gz LWYHEIFJVRTKCQ-OJDZSJEKSA-N 0 0 495.582 6.523 50 30 JKEARN O=C(Oc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000020073647 555628238 /nfs/dbraw/zinc/62/82/38/555628238.db2.gz XKFQCQWWQHNDOC-FOKLQQMPSA-N 0 0 475.244 5.475 50 30 JKEARN Cc1cc(/C=N/c2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c(O)c(Br)c1C ZINC000020075013 555628492 /nfs/dbraw/zinc/62/84/92/555628492.db2.gz CFMHEGURJDBLST-NSKAYECMSA-N 0 0 490.184 7.637 50 30 JKEARN O=C1N/C(=N\N=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=C\c1ccc(Cl)cc1Cl ZINC000020075429 555628602 /nfs/dbraw/zinc/62/86/02/555628602.db2.gz GFQXJLBSOGEKFJ-LPDWMDFPSA-N 0 0 455.710 5.149 50 30 JKEARN C[C@@H]1CC2=C(C[C@@H]1/C=N/n1cnc3c4cc(Br)ccc4[nH]c3c1=O)C(C)(C)CCC2 ZINC000013811689 555628825 /nfs/dbraw/zinc/62/88/25/555628825.db2.gz VAZLUDCPUSTMNI-AIIIKSABSA-N 0 0 467.411 6.027 50 30 JKEARN COc1ccc(F)cc1CN1CCN(c2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000020082592 555630876 /nfs/dbraw/zinc/63/08/76/555630876.db2.gz LFAHWWWMDDHSBX-UHFFFAOYSA-N 0 0 499.634 5.726 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1OC ZINC000020090277 555631836 /nfs/dbraw/zinc/63/18/36/555631836.db2.gz JDBPGEWBIBZYIO-QFIPXVFZSA-N 0 0 482.993 5.263 50 30 JKEARN CN(C)c1ccc(-c2c(C#N)c(N)nc(Sc3ccccc3)c2C#N)cc1Br ZINC000020094662 555631862 /nfs/dbraw/zinc/63/18/62/555631862.db2.gz UNHUOBDBVZSLMT-UHFFFAOYSA-N 0 0 450.365 5.054 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@@H](c3cccc(Cl)c3)C12 ZINC000020092818 555631871 /nfs/dbraw/zinc/63/18/71/555631871.db2.gz OADNQLVLCRHLNL-FQEVSTJZSA-N 0 0 467.938 5.154 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@H](c3cccc(Cl)c3)C12 ZINC000020092816 555631899 /nfs/dbraw/zinc/63/18/99/555631899.db2.gz OADNQLVLCRHLNL-HXUWFJFHSA-N 0 0 467.938 5.154 50 30 JKEARN C=CCc1cc(C=C2SC(=O)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1 ZINC000013843849 555632678 /nfs/dbraw/zinc/63/26/78/555632678.db2.gz IAEMQJVEJFRAIE-UNOMPAQXSA-N 0 0 474.376 5.479 50 30 JKEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C ZINC000013843967 555633012 /nfs/dbraw/zinc/63/30/12/555633012.db2.gz SJSWDRMQIIRQSZ-UHFFFAOYSA-N 0 0 464.635 5.688 50 30 JKEARN Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020103730 555635941 /nfs/dbraw/zinc/63/59/41/555635941.db2.gz MLDWJOYNNSXUHN-UHFFFAOYSA-N 0 0 488.071 7.534 50 30 JKEARN O=C(Oc1ccc(C=NNc2nc3ccccc3s2)cc1)c1cccc(Br)c1 ZINC000013880282 555638781 /nfs/dbraw/zinc/63/87/81/555638781.db2.gz RSGJRNWCOAMGQZ-YDZHTSKRSA-N 0 0 452.333 5.724 50 30 JKEARN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c1C ZINC000013880897 555639422 /nfs/dbraw/zinc/63/94/22/555639422.db2.gz YSBDLDHCBCHIJQ-NHDPSOOVSA-N 0 0 466.494 5.042 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3cc(C)cc(C)c3)NC2=O)c(C)n1-c1ccc(Br)cc1 ZINC000013881091 555639576 /nfs/dbraw/zinc/63/95/76/555639576.db2.gz OOHZXBAOYRSDNY-XKZIYDEJSA-N 0 0 480.431 6.365 50 30 JKEARN CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OCc4ccccc4)c(Cl)c3)S2)cc1 ZINC000013881102 555639595 /nfs/dbraw/zinc/63/95/95/555639595.db2.gz VUYMPKQEYVWNRR-HMAPJEAMSA-N 0 0 483.420 7.026 50 30 JKEARN C=CCOc1c(Br)cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1OC ZINC000013881100 555639615 /nfs/dbraw/zinc/63/96/15/555639615.db2.gz WXTKJCGBBDKMNJ-XDHOZWIPSA-N 0 0 473.392 5.531 50 30 JKEARN CCc1cccc(C)c1-n1c(C)cc(/C=C2\S/C(=N\c3cccc(Cl)c3C)NC2=O)c1C ZINC000013881086 555639656 /nfs/dbraw/zinc/63/96/56/555639656.db2.gz PKBIFDBFESDSCS-UCQKPKSFSA-N 0 0 464.034 6.818 50 30 JKEARN COc1ccc2c(c1)C=CN1[C@@H](C(=O)c3ccccc3)[C@H](c3ccc(SC)cc3)C(C#N)(C#N)[C@H]21 ZINC000013881987 555640301 /nfs/dbraw/zinc/64/03/01/555640301.db2.gz VEDLPEFOHVTTIE-REUBFRLUSA-N 0 0 477.589 5.827 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)s1 ZINC000013881932 555640303 /nfs/dbraw/zinc/64/03/03/555640303.db2.gz 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JKEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000013898838 555645460 /nfs/dbraw/zinc/64/54/60/555645460.db2.gz ALTITSMYIDJCDO-UHFFFAOYSA-N 0 0 495.453 5.584 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccccc2Cl)n1 ZINC000013899007 555645462 /nfs/dbraw/zinc/64/54/62/555645462.db2.gz FNEOWWMZLGGAHJ-UHFFFAOYSA-N 0 0 463.756 6.166 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)SC(=Cc2ccc(OC)cc2)C1=O ZINC000013899335 555645713 /nfs/dbraw/zinc/64/57/13/555645713.db2.gz HPFLDSQNYQSLPM-YVLHZVERSA-N 0 0 450.343 5.546 50 30 JKEARN COc1cc(C=NNc2ccc(C)cc2)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000013914053 555646099 /nfs/dbraw/zinc/64/60/99/555646099.db2.gz AYFHMVVGDBMSAI-AFUMVMLFSA-N 0 0 468.351 5.230 50 30 JKEARN C=CCOc1c(Br)cc(C=NNc2ccc(Br)cc2)cc1OCC ZINC000013914658 555646697 /nfs/dbraw/zinc/64/66/97/555646697.db2.gz BCGYSTRIUWFGOU-CIAFOILYSA-N 0 0 454.162 5.621 50 30 JKEARN CCOc1cc(/C=C2\CCC/C(=C/c3cc(Cl)c(O)c(OCC)c3)C2=O)cc(Cl)c1O ZINC000013914886 555646720 /nfs/dbraw/zinc/64/67/20/555646720.db2.gz UBNIWCQGNMPLDO-VAQFQWRASA-N 0 0 463.357 6.422 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C ZINC000013916069 555647539 /nfs/dbraw/zinc/64/75/39/555647539.db2.gz HYQLMTKEQKTMDL-SANMLTNESA-N 0 0 480.004 5.985 50 30 JKEARN CC(C)(C)c1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C=O)[C@H]3c3cccs3)C2)cc1 ZINC000013940198 555650197 /nfs/dbraw/zinc/65/01/97/555650197.db2.gz LEYMVTVEFUANLG-WINIVTDRSA-N 0 0 456.611 6.576 50 30 JKEARN COc1cccc(C(=O)Oc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2OC)c1 ZINC000013940333 555650491 /nfs/dbraw/zinc/65/04/91/555650491.db2.gz MKTMODCHEHGTOT-UHFFFAOYSA-N 0 0 474.509 5.051 50 30 JKEARN CC(C)N1C/C(=C\c2ccc(Br)s2)C(=O)/C(=C\c2ccc(Br)s2)C1 ZINC000020115371 555653094 /nfs/dbraw/zinc/65/30/94/555653094.db2.gz GJEIHZVKEAGRHW-HAKHBUOSSA-N 0 0 487.282 6.095 50 30 JKEARN COc1cc(/C=C2\CCC/C(=C/c3ccc(OCC(C)C)c(OC)c3)C2=O)ccc1OCC(C)C ZINC000020115328 555653108 /nfs/dbraw/zinc/65/31/08/555653108.db2.gz XUPUCHVVXUUORR-WJVNUPORSA-N 0 0 478.629 6.993 50 30 JKEARN S=C(NCc1ccccc1)N/N=C/c1cccc(OCCOc2ccc(C3CCCCC3)cc2)c1 ZINC000013942215 555653216 /nfs/dbraw/zinc/65/32/16/555653216.db2.gz ZJNQXDGYTDWINH-DFKUXCBWSA-N 0 0 487.669 6.190 50 30 JKEARN O=C1/C(=C/c2ccc(F)c(Br)c2)CC/C1=C\c1ccc(F)c(Br)c1 ZINC000020115410 555653267 /nfs/dbraw/zinc/65/32/67/555653267.db2.gz HYQIVGPYVDFQJL-FNCQTZNRSA-N 0 0 454.108 6.320 50 30 JKEARN COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(Cn4cccn4)c3)C2=O)cc1Cn1cccn1 ZINC000020115576 555653293 /nfs/dbraw/zinc/65/32/93/555653293.db2.gz DTGTWPGBRMVMLI-MUPYBJATSA-N 0 0 494.595 5.413 50 30 JKEARN CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000013944091 555655558 /nfs/dbraw/zinc/65/55/58/555655558.db2.gz KSLRPAAVPFEONW-KVDJPTQJSA-N 0 0 460.397 5.010 50 30 JKEARN COc1ccc(CN2CCN(c3c(CCC(C)C)c(C)c(C#N)c4nc5ccccc5n43)CC2)cc1F ZINC000020130481 555655890 /nfs/dbraw/zinc/65/58/90/555655890.db2.gz RIUZREXTPTUKIV-UHFFFAOYSA-N 0 0 499.634 5.726 50 30 JKEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1c(Cl)cccc1Cl ZINC000020132002 555656777 /nfs/dbraw/zinc/65/67/77/555656777.db2.gz VONVLDDJSZCSTF-MOSHPQCFSA-N 0 0 459.354 5.480 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc5ccccc5c4)nn32)cc1 ZINC000020133871 555658211 /nfs/dbraw/zinc/65/82/11/555658211.db2.gz BQKQUDDYWNSADY-VWLOTQADSA-N 0 0 468.582 5.754 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4Cl)nn32)cc1 ZINC000020134187 555658777 /nfs/dbraw/zinc/65/87/77/555658777.db2.gz OYPAKIAPVAZLQI-NRFANRHFSA-N 0 0 470.957 5.394 50 30 JKEARN Cc1cccc(CSc2nc3n(n2)[C@H](c2ccc(Br)cc2)C2C(=O)CCCC2=N3)c1 ZINC000020134231 555658829 /nfs/dbraw/zinc/65/88/29/555658829.db2.gz ISHFIPGCEWBWHX-OAQYLSRUSA-N 0 0 481.419 5.663 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000020146194 555664785 /nfs/dbraw/zinc/66/47/85/555664785.db2.gz MFADGQGQJIZEDY-BXKMTCNYSA-N 0 0 478.570 5.504 50 30 JKEARN O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccccc3F)c(Cl)c1)C1=C(CCCC1=O)N2 ZINC000020149304 555664993 /nfs/dbraw/zinc/66/49/93/555664993.db2.gz PDLDUYHWYAKWOR-UHFFFAOYSA-N 0 0 486.370 6.413 50 30 JKEARN Cc1nn(Cc2ccc(Br)cc2)c(C)c1/N=C1\SCC(=O)N1CCc1ccccc1 ZINC000013960878 555665218 /nfs/dbraw/zinc/66/52/18/555665218.db2.gz HPIQIFSEIMATMK-BZZOAKBMSA-N 0 0 483.435 5.116 50 30 JKEARN CCCc1cc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCCC4)n2CC)cs1 ZINC000014002751 555668182 /nfs/dbraw/zinc/66/81/82/555668182.db2.gz HMLXFQSPPUUEBZ-UHFFFAOYSA-N 0 0 499.731 6.302 50 30 JKEARN C=CCO/N=C1\CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(OC)nc1 ZINC000014007353 555668659 /nfs/dbraw/zinc/66/86/59/555668659.db2.gz NRCRGYZDKXRXHH-SGWCAAJKSA-N 0 0 480.406 6.190 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000014010277 555670076 /nfs/dbraw/zinc/67/00/76/555670076.db2.gz QRBLHJMGMYLNRH-ODLFYWEKSA-N 0 0 482.905 5.336 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1csc2c1CC[C@@H](C)C2 ZINC000014055708 555675077 /nfs/dbraw/zinc/67/50/77/555675077.db2.gz PNUVNNYGAJZEDQ-CQSZACIVSA-N 0 0 459.040 5.702 50 30 JKEARN C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1csc2ccccc21 ZINC000014058414 555675283 /nfs/dbraw/zinc/67/52/83/555675283.db2.gz WJTSBBSCCMWJHF-UHFFFAOYSA-N 0 0 455.008 5.408 50 30 JKEARN C/C(=N\NC(=S)Nc1ccccc1)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000020159597 555676628 /nfs/dbraw/zinc/67/66/28/555676628.db2.gz FTMNRTSQLCDDAR-VPUKRXIYSA-N 0 0 480.409 5.169 50 30 JKEARN CCOc1ccc(Br)cc1/C=N/c1sccc1C(=O)NCc1ccc(Cl)cc1 ZINC000020177072 555682832 /nfs/dbraw/zinc/68/28/32/555682832.db2.gz QKEIYKPMXTXWKM-DHRITJCHSA-N 0 0 477.811 6.243 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cc(OC)c(OC)c(OC)c1 ZINC000014084322 555683237 /nfs/dbraw/zinc/68/32/37/555683237.db2.gz JMBSGEAEQAVEIA-UHFFFAOYSA-N 0 0 480.615 5.573 50 30 JKEARN Cc1cccc(N2CCN(C3=C(c4ccc(C(F)(F)F)cc4)C(=O)c4ccccc43)CC2)c1C ZINC000020178385 555684046 /nfs/dbraw/zinc/68/40/46/555684046.db2.gz ADALESRMIMIALC-UHFFFAOYSA-N 0 0 462.515 6.209 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(OCC(C)C)cc1 ZINC000014087452 555684670 /nfs/dbraw/zinc/68/46/70/555684670.db2.gz KLJAZCRSTHAQFQ-UHFFFAOYSA-N 0 0 471.026 5.859 50 30 JKEARN C=CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000014091293 555684972 /nfs/dbraw/zinc/68/49/72/555684972.db2.gz YNJFMIIRXJCEDI-UHFFFAOYSA-N 0 0 487.025 5.177 50 30 JKEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1 ZINC000014110082 555690082 /nfs/dbraw/zinc/69/00/82/555690082.db2.gz PTLAFTAGWLHKFO-UHFFFAOYSA-N 0 0 472.035 5.149 50 30 JKEARN CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3c(C)cc(C)cc3C)c2c1 ZINC000020183283 555690248 /nfs/dbraw/zinc/69/02/48/555690248.db2.gz GMIXCJWPAXMOBO-JVWAILMASA-N 0 0 499.706 5.224 50 30 JKEARN CCOc1cc(C#N)cc(Br)c1OCc1nnc(-c2ccccc2Br)o1 ZINC000014114381 555691628 /nfs/dbraw/zinc/69/16/28/555691628.db2.gz VFTBPIGHRWTRFC-UHFFFAOYSA-N 0 0 479.128 5.111 50 30 JKEARN C[C@H]1CN(Cc2csc(NC(=O)COc3cc(Cl)c(Cl)cc3Cl)n2)C[C@H](C)O1 ZINC000014121853 555694872 /nfs/dbraw/zinc/69/48/72/555694872.db2.gz HFFZHRGABLKAGI-QWRGUYRKSA-N 0 0 464.802 5.380 50 30 JKEARN C=CCn1c(C)nnc1SCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCCCC1 ZINC000014142106 555707610 /nfs/dbraw/zinc/70/76/10/555707610.db2.gz IKHJBVULFLOEKT-UHFFFAOYSA-N 0 0 495.674 5.166 50 30 JKEARN CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCCCC2 ZINC000020214262 555709329 /nfs/dbraw/zinc/70/93/29/555709329.db2.gz DHLWOZHXWJBAIH-UHFFFAOYSA-N 0 0 471.677 5.273 50 30 JKEARN N#Cc1cc(-c2sccc2Cl)[nH]c1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020218569 555712481 /nfs/dbraw/zinc/71/24/81/555712481.db2.gz VYVWBQDEXMGDPA-UHFFFAOYSA-N 0 0 472.323 5.662 50 30 JKEARN Cc1cc(C)c(/N=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(F)cc2)cc1C ZINC000020224121 555718003 /nfs/dbraw/zinc/71/80/03/555718003.db2.gz MYEPJSYDLLLJFB-ZRGSRPPYSA-N 0 0 466.361 6.576 50 30 JKEARN C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl ZINC000014241426 555742520 /nfs/dbraw/zinc/74/25/20/555742520.db2.gz IAVNAKJVFYXWPM-FQEVSTJZSA-N 0 0 489.428 5.130 50 30 JKEARN N#Cc1ccc(CSc2ccccc2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000014242325 555744056 /nfs/dbraw/zinc/74/40/56/555744056.db2.gz FJVNXTWVHFVHGT-UHFFFAOYSA-N 0 0 499.592 5.070 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000020293456 555762353 /nfs/dbraw/zinc/76/23/53/555762353.db2.gz FYBONLHPNXWSLB-XHNVNVPESA-N 0 0 495.666 5.554 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1csc(C)c1-c1ccccc1 ZINC000020294155 555762654 /nfs/dbraw/zinc/76/26/54/555762654.db2.gz BTXDAWULTNVCFQ-UHFFFAOYSA-N 0 0 453.618 5.355 50 30 JKEARN Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=S)Nc1ccc(F)cc1F ZINC000020294303 555762984 /nfs/dbraw/zinc/76/29/84/555762984.db2.gz XHIRHHGVZWNHFQ-UHFFFAOYSA-N 0 0 462.394 5.331 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)c1OC ZINC000020322865 555771094 /nfs/dbraw/zinc/77/10/94/555771094.db2.gz SCNHEDRIYNOEPR-NSYGIPOTSA-N 0 0 477.557 5.144 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cc(Br)ccc2F)cc1 ZINC000020323189 555771479 /nfs/dbraw/zinc/77/14/79/555771479.db2.gz MHIOASIUTRKSCL-QHCPKHFHSA-N 0 0 497.408 6.139 50 30 JKEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1C#N ZINC000011329512 555773189 /nfs/dbraw/zinc/77/31/89/555773189.db2.gz DLHIRNRGEVPVHX-UHFFFAOYSA-N 0 0 477.735 5.117 50 30 JKEARN COc1ccccc1[C@@H]1c2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2NC2=C1C(=O)CC(C)(C)C2 ZINC000014361074 555799298 /nfs/dbraw/zinc/79/92/98/555799298.db2.gz CHGGWYRETAGSQJ-HSZRJFAPSA-N 0 0 482.411 6.697 50 30 JKEARN Cc1nc(SCc2csc(COc3ccc(F)cc3)n2)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000014672297 555838102 /nfs/dbraw/zinc/83/81/02/555838102.db2.gz IHBFAMIEYPDPRH-UHFFFAOYSA-N 0 0 490.585 5.981 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3N[C@H](c3ccccc3)C[C@@H]4C(F)(F)F)sc2C1 ZINC000020601905 555842242 /nfs/dbraw/zinc/84/22/42/555842242.db2.gz YEEVSZGFDDBJKC-ORPRQENYSA-N 0 0 485.535 5.854 50 30 JKEARN N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1-c1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000022027809 555864133 /nfs/dbraw/zinc/86/41/33/555864133.db2.gz ANFIFDVQCQWNMH-UHFFFAOYSA-N 0 0 497.532 5.489 50 30 JKEARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000015634930 555920780 /nfs/dbraw/zinc/92/07/80/555920780.db2.gz FZYDPYHBWYMZHS-AWEZNQCLSA-N 0 0 455.392 5.558 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@@H](C)c3ccccc3)n2)cc1 ZINC000012383865 555972292 /nfs/dbraw/zinc/97/22/92/555972292.db2.gz UYZPBBBCXZRWNN-HNNXBMFYSA-N 0 0 471.504 5.617 50 30 JKEARN N#CCCn1cc(C(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc21 ZINC000022921998 555975876 /nfs/dbraw/zinc/97/58/76/555975876.db2.gz UWQLWQIDPQHBBC-UHFFFAOYSA-N 0 0 498.577 5.423 50 30 JKEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1 ZINC000012421318 555979169 /nfs/dbraw/zinc/97/91/69/555979169.db2.gz JZZCGIHDVLNPHR-UHFFFAOYSA-N 0 0 492.988 5.299 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C1CCCC3=O)CCCCCC2 ZINC000012428491 555979944 /nfs/dbraw/zinc/97/99/44/555979944.db2.gz XQPYNKWVTNMMDE-GOSISDBHSA-N 0 0 499.463 7.113 50 30 JKEARN Cc1cc(C)c(/N=C2/[C@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000022937261 555990059 /nfs/dbraw/zinc/99/00/59/555990059.db2.gz POIGQLJDDMEEDU-WUZNOGLBSA-N 0 0 493.095 5.909 50 30 JKEARN Cc1ccc(C(=O)Nc2cccc([C@@H]3C4C(=O)CC(C)(C)CC4=Nc4nc(C(F)(F)F)nn43)c2)cc1 ZINC000012529300 555998987 /nfs/dbraw/zinc/99/89/87/555998987.db2.gz NTOPAHJZTGBHHW-OAQYLSRUSA-N 0 0 495.505 5.516 50 30 JKEARN C=CCn1c(Cc2csc(NC(=O)c3sc4nc(C(C)(C)C)nc(C)c4c3C)n2)n[nH]c1=S ZINC000023041944 556001352 /nfs/dbraw/zinc/00/13/52/556001352.db2.gz LCFDGPGPMMHIHQ-UHFFFAOYSA-N 0 0 499.691 5.345 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C(C)C)nnc1[C@@H]1COc2ccccc2O1 ZINC000023054898 556002932 /nfs/dbraw/zinc/00/29/32/556002932.db2.gz NSQGNMCMFRHITR-NRFANRHFSA-N 0 0 464.591 5.139 50 30 JKEARN Cc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@@H](c3cccs3)C2)o1 ZINC000012532755 556004026 /nfs/dbraw/zinc/00/40/26/556004026.db2.gz JXTCCHNSABKZQI-LJQANCHMSA-N 0 0 450.589 5.311 50 30 JKEARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccc(N2CCOCC2)cc1 ZINC000012537692 556010904 /nfs/dbraw/zinc/01/09/04/556010904.db2.gz DVQMODXATABBNH-XYOKQWHBSA-N 0 0 493.563 5.043 50 30 JKEARN C=CCn1c(S[C@H](C(=O)c2c[nH]c3ccccc32)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000012538228 556011471 /nfs/dbraw/zinc/01/14/71/556011471.db2.gz CATVEUIDKRCDMK-DEOSSOPVSA-N 0 0 485.634 6.458 50 30 JKEARN COc1ccccc1/C=N\N(C)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000023115331 556011889 /nfs/dbraw/zinc/01/18/89/556011889.db2.gz FFTUOATVDYWPMX-PKAZHMFMSA-N 0 0 473.374 6.052 50 30 JKEARN CN(/N=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000023115399 556011958 /nfs/dbraw/zinc/01/19/58/556011958.db2.gz WSTQGJTXBPGHRP-QQXSKIMKSA-N 0 0 488.345 5.952 50 30 JKEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 ZINC000012542536 556018042 /nfs/dbraw/zinc/01/80/42/556018042.db2.gz AEWXYHMPESTTER-QFIPXVFZSA-N 0 0 460.525 5.250 50 30 JKEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)Cc4cccc5ccccc54)CC3)o2)cc1 ZINC000015840293 556023453 /nfs/dbraw/zinc/02/34/53/556023453.db2.gz WGUVJJXIIDGGRS-BUHFOSPRSA-N 0 0 462.553 5.070 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cccc(OC)c2OCCCOc2cc(C)ccc2C)SC1=S ZINC000015857169 556024940 /nfs/dbraw/zinc/02/49/40/556024940.db2.gz ZGRIRTUSBUWUOT-CJLVFECKSA-N 0 0 469.628 5.547 50 30 JKEARN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2OC(F)F)CCC/C1=C\c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000023230300 556032722 /nfs/dbraw/zinc/03/27/22/556032722.db2.gz FUPCWIYNZJUATA-QHKWOANTSA-N 0 0 496.369 5.926 50 30 JKEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1cn(Cc2ccccc2)nc1-c1ccccc1OC ZINC000012557361 556045223 /nfs/dbraw/zinc/04/52/23/556045223.db2.gz ZZHLQVAXQQXTKI-MHZLTWQESA-N 0 0 450.542 5.360 50 30 JKEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)o1 ZINC000012558314 556047476 /nfs/dbraw/zinc/04/74/76/556047476.db2.gz GQIKXLYKGRWQLI-MOHJPFBDSA-N 0 0 487.584 7.474 50 30 JKEARN N#CCc1ccc(NC(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)cc1 ZINC000023429126 556055158 /nfs/dbraw/zinc/05/51/58/556055158.db2.gz RTKDCDNHDOHQAL-VWLOTQADSA-N 0 0 489.417 5.454 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)N3C[C@H](C)O[C@@H](C)C3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023438057 556058831 /nfs/dbraw/zinc/05/88/31/556058831.db2.gz OPPOFNHLQIQNAR-GOTSBHOMSA-N 0 0 455.602 5.396 50 30 JKEARN O=C(NCC(F)(F)C(F)(F)C(F)(F)F)c1cncn1-c1cccc(-c2cccc(Cl)c2)c1 ZINC000023438162 556058855 /nfs/dbraw/zinc/05/88/55/556058855.db2.gz JZVIODSEKYHHEL-UHFFFAOYSA-N 0 0 479.783 5.755 50 30 JKEARN C=C(C)CNC(=O)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000023438696 556059220 /nfs/dbraw/zinc/05/92/20/556059220.db2.gz PZYHRPJWJFTRHC-UHFFFAOYSA-N 0 0 453.386 5.883 50 30 JKEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1 ZINC000012564484 556060422 /nfs/dbraw/zinc/06/04/22/556060422.db2.gz DFYPAKWGTBKDKV-DEOSSOPVSA-N 0 0 462.933 5.438 50 30 JKEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1cccc(C(F)(F)F)c1 ZINC000012564518 556060454 /nfs/dbraw/zinc/06/04/54/556060454.db2.gz CZJWDLZLRDWHMX-DEOSSOPVSA-N 0 0 496.485 5.804 50 30 JKEARN COc1ccc(-c2cccc(-c3cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c3)n2)cc1 ZINC000023442214 556060838 /nfs/dbraw/zinc/06/08/38/556060838.db2.gz GWWQNZXMQPZWPA-UHFFFAOYSA-N 0 0 472.360 6.196 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)C34C[C@@H]5C[C@H](C3)CC(c3ccccc3)(C5)C4)sc2C1 ZINC000012565372 556062354 /nfs/dbraw/zinc/06/23/54/556062354.db2.gz UFIBGCAVTYTTBI-OSIOEANBSA-N 0 0 488.653 5.764 50 30 JKEARN C=CCN(CC=C)C(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21 ZINC000023445823 556062671 /nfs/dbraw/zinc/06/26/71/556062671.db2.gz JTVMPKGRLKHIPH-UHFFFAOYSA-N 0 0 480.534 5.394 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(OCc4ccccc4)cc3)o2)cc1 ZINC000012565942 556063533 /nfs/dbraw/zinc/06/35/33/556063533.db2.gz LBMXQYJCBMGOLW-FBMGVBCBSA-N 0 0 452.506 6.598 50 30 JKEARN Cc1cc(C)cc(-c2cc(/C=C/c3ccc(OC(F)F)cc3)c(C#N)c3nc4ccccc4n32)c1 ZINC000012566401 556064134 /nfs/dbraw/zinc/06/41/34/556064134.db2.gz HYQXMKBVPNVJTH-JXMROGBWSA-N 0 0 465.503 7.415 50 30 JKEARN Cc1cc(C)cc(-c2cc(/C=C/c3cccc(Cl)c3Cl)c(C#N)c3nc4ccccc4n32)c1 ZINC000012566406 556064168 /nfs/dbraw/zinc/06/41/68/556064168.db2.gz CHFCYOGEZQSZMD-ZHACJKMWSA-N 0 0 468.387 8.120 50 30 JKEARN COc1cc(-c2cc(/C=C/c3ccc(Cl)cc3)n3c4ccccc4nc3c2C#N)cc(OC)c1OC ZINC000015910912 556064977 /nfs/dbraw/zinc/06/49/77/556064977.db2.gz LPIIMMPRKBWBQR-JLHYYAGUSA-N 0 0 495.966 6.876 50 30 JKEARN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2ccccc2[C@H]1c1ccc(F)cc1 ZINC000023454545 556067677 /nfs/dbraw/zinc/06/76/77/556067677.db2.gz LKMPSJDHNBBEPE-OAQYLSRUSA-N 0 0 467.384 6.651 50 30 JKEARN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1 ZINC000023454543 556067682 /nfs/dbraw/zinc/06/76/82/556067682.db2.gz LKMPSJDHNBBEPE-NRFANRHFSA-N 0 0 467.384 6.651 50 30 JKEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(C#N)c2)n3C2CCCC2)C1 ZINC000023459580 556071335 /nfs/dbraw/zinc/07/13/35/556071335.db2.gz UVZQWRGQEMOWEN-LJQANCHMSA-N 0 0 494.686 5.736 50 30 JKEARN O=C(/C=C/c1ccccc1Cl)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000012577107 556075932 /nfs/dbraw/zinc/07/59/32/556075932.db2.gz YGUVCDLHHYHWQO-JLHYYAGUSA-N 0 0 464.746 6.507 50 30 JKEARN Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@H](c1c(C)cc(C)cc1C)C1=C(CC(C)(C)CC1=O)N2 ZINC000012579482 556078447 /nfs/dbraw/zinc/07/84/47/556078447.db2.gz QVQHVVQRBXJNCU-VWLOTQADSA-N 0 0 455.606 5.713 50 30 JKEARN Oc1ccc(Br)cc1CN=Nc1cc(N2CCCCCC2)nc(N2CCCCCC2)n1 ZINC000023634203 556080667 /nfs/dbraw/zinc/08/06/67/556080667.db2.gz WTVXIUKQVRHKID-KOEQRZSOSA-N 0 0 487.446 5.152 50 30 JKEARN COc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1cccs1 ZINC000012592348 556087984 /nfs/dbraw/zinc/08/79/84/556087984.db2.gz AOHITOUOGBMSJM-UHFFFAOYSA-N 0 0 481.990 5.260 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000012628468 556092975 /nfs/dbraw/zinc/09/29/75/556092975.db2.gz LPFMMAVBNQLAOC-YRUIYKTESA-N 0 0 497.979 5.648 50 30 JKEARN CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cc(Cl)cc(Cl)c1 ZINC000012628420 556093014 /nfs/dbraw/zinc/09/30/14/556093014.db2.gz KAMJZBCKPQQQIH-XSMOSBQLSA-N 0 0 494.444 6.153 50 30 JKEARN COc1ccc(-c2cc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)c3ccccc3n2)cc1 ZINC000012636936 556095451 /nfs/dbraw/zinc/09/54/51/556095451.db2.gz ZUMHXUQXAGXSDU-UHFFFAOYSA-N 0 0 456.501 6.668 50 30 JKEARN N#Cc1ccc(CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000015978152 556098232 /nfs/dbraw/zinc/09/82/32/556098232.db2.gz ZCNTYNYPKOYWNY-UHFFFAOYSA-N 0 0 495.866 5.534 50 30 JKEARN O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@]1(O)O[C@H]2c1ccccc1 ZINC000012657143 556099425 /nfs/dbraw/zinc/09/94/25/556099425.db2.gz XZZPIAIYKCQMDS-CINQTXDASA-N 0 0 468.637 7.186 50 30 biogenic JKEARN CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)C1 ZINC000012659665 556100422 /nfs/dbraw/zinc/10/04/22/556100422.db2.gz ISQCBGVEVCBXNN-QFIPXVFZSA-N 0 0 485.609 5.181 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000012660013 556100473 /nfs/dbraw/zinc/10/04/73/556100473.db2.gz XUDTWJGGQFHXCR-FMQZKRLLSA-N 0 0 484.765 7.568 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(N=C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000012661079 556100968 /nfs/dbraw/zinc/10/09/68/556100968.db2.gz VQWHXXYGQNAQAN-LXNGFQBPSA-N 0 0 451.695 7.301 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(N=C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000012661076 556101130 /nfs/dbraw/zinc/10/11/30/556101130.db2.gz VQWHXXYGQNAQAN-DCZMCBCASA-N 0 0 451.695 7.301 50 30 biogenic JKEARN C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)o3)cc2C1 ZINC000012696022 556102625 /nfs/dbraw/zinc/10/26/25/556102625.db2.gz DNZSJSLIDHDXSX-GFCCVEGCSA-N 0 0 470.645 5.466 50 30 JKEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N(C)[C@@H](C)c1nc2ccccc2s1 ZINC000012740204 556107422 /nfs/dbraw/zinc/10/74/22/556107422.db2.gz XROQOWGFQUUNFQ-INIZCTEOSA-N 0 0 497.621 5.104 50 30 JKEARN C=CCn1c(SCC(=O)N2CCC[C@H]3CCCC[C@H]32)nnc1-c1ccc(Br)cc1 ZINC000012772164 556110416 /nfs/dbraw/zinc/11/04/16/556110416.db2.gz SPNQTJLJFUWNFV-VQIMIIECSA-N 0 0 475.456 5.167 50 30 JKEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccoc1C ZINC000012777651 556111196 /nfs/dbraw/zinc/11/11/96/556111196.db2.gz WMGQGKVGVIUCPS-GOSISDBHSA-N 0 0 458.587 5.669 50 30 JKEARN C=CCn1c(SCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)nnc1-c1ccoc1C ZINC000012790715 556113229 /nfs/dbraw/zinc/11/32/29/556113229.db2.gz ZAGWAMBRLGQOFN-UHFFFAOYSA-N 0 0 492.645 5.715 50 30 JKEARN C=CCN(C(=O)COc1cc(C)ccc1C(C)C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012794997 556113724 /nfs/dbraw/zinc/11/37/24/556113724.db2.gz XXCTUWSWLVFVBT-UHFFFAOYSA-N 0 0 484.643 5.243 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2sc(-c3ccccc3)c(C)c2c1=O ZINC000012801974 556114290 /nfs/dbraw/zinc/11/42/90/556114290.db2.gz NYUCGNWNXZAJKA-GOSISDBHSA-N 0 0 492.670 5.443 50 30 JKEARN C=CCn1c(SCc2cc(OC)c(OC)cc2Br)nnc1-c1ccoc1C ZINC000012802346 556114566 /nfs/dbraw/zinc/11/45/66/556114566.db2.gz CLRKSKSZRTYNHJ-UHFFFAOYSA-N 0 0 450.358 5.105 50 30 JKEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1csc(-c2cccs2)n1 ZINC000023994992 556115021 /nfs/dbraw/zinc/11/50/21/556115021.db2.gz FNFYQKJDJIJTOK-UHFFFAOYSA-N 0 0 482.700 6.818 50 30 JKEARN COc1ccc(C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)cc1Br ZINC000012811165 556115236 /nfs/dbraw/zinc/11/52/36/556115236.db2.gz RMPQZGFYSTXWSU-CMDGGOBGSA-N 0 0 475.339 5.634 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000012860475 556119311 /nfs/dbraw/zinc/11/93/11/556119311.db2.gz RIRPMPUOFDOBQH-KRWDZBQOSA-N 0 0 466.607 5.922 50 30 JKEARN CN(C)/C=C(/C=N/OCc1c(Cl)cccc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000012861110 556119747 /nfs/dbraw/zinc/11/97/47/556119747.db2.gz PZBUZKIJFANKBM-HKXUYBGJSA-N 0 0 461.176 5.887 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000012876317 556122089 /nfs/dbraw/zinc/12/20/89/556122089.db2.gz XYULXMLIRWBOTK-ASSKLTECSA-N 0 0 497.764 8.037 50 30 biogenic JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3cccc(Br)c3)C3=C(CCCC3=O)N1CC2 ZINC000012889627 556124991 /nfs/dbraw/zinc/12/49/91/556124991.db2.gz BVEYXRKGNJUESL-IBGZPJMESA-N 0 0 466.375 5.470 50 30 biogenic JKEARN O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)C=C1c3cc4c(cc3CCN12)OCO4 ZINC000012889956 556124994 /nfs/dbraw/zinc/12/49/94/556124994.db2.gz FKIJDJVKIKBFEB-SFHVURJKSA-N 0 0 450.332 5.181 50 30 biogenic JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2C)c1 ZINC000012913572 556132700 /nfs/dbraw/zinc/13/27/00/556132700.db2.gz NPMRXPJOJKXHLW-UHFFFAOYSA-N 0 0 475.397 5.935 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1OC ZINC000016400873 556138084 /nfs/dbraw/zinc/13/80/84/556138084.db2.gz RMRLJYPNAJLLGK-UHFFFAOYSA-N 0 0 487.503 5.065 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)NC1CCCCC1 ZINC000016426112 556138703 /nfs/dbraw/zinc/13/87/03/556138703.db2.gz RQCAHNSGJCCVIS-UHFFFAOYSA-N 0 0 453.917 5.833 50 30 JKEARN Cc1csc(SCc2c3ccccc3oc2C(=O)OCC(=O)N(CCC#N)c2ccccc2)n1 ZINC000012921295 556139940 /nfs/dbraw/zinc/13/99/40/556139940.db2.gz ORNCHPVAZPUCDK-UHFFFAOYSA-N 0 0 491.594 5.594 50 30 JKEARN CCCCSc1ccc(/N=C2/c3ccccc3N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000016639411 556149334 /nfs/dbraw/zinc/14/93/34/556149334.db2.gz LJEYDLRMIZBCTA-GCUVURNUSA-N 0 0 497.708 6.958 50 30 JKEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nccn2-c2cccc(Cl)c2C)c1C#N ZINC000016678821 556150879 /nfs/dbraw/zinc/15/08/79/556150879.db2.gz ULSXJCDQMZAGQV-SFHVURJKSA-N 0 0 484.025 5.034 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016729556 556155130 /nfs/dbraw/zinc/15/51/30/556155130.db2.gz JHAAJAUIGKBGEX-QFIPXVFZSA-N 0 0 477.586 5.371 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000016729574 556155300 /nfs/dbraw/zinc/15/53/00/556155300.db2.gz IPEITWCYDYHIBV-OAQYLSRUSA-N 0 0 476.554 5.008 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000016734367 556155548 /nfs/dbraw/zinc/15/55/48/556155548.db2.gz ZBDCROJZVIUPAE-DEOSSOPVSA-N 0 0 459.498 5.022 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000016734395 556155684 /nfs/dbraw/zinc/15/56/84/556155684.db2.gz DWXVBOLZSUELSQ-VWLOTQADSA-N 0 0 489.524 5.030 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000016734398 556155698 /nfs/dbraw/zinc/15/56/98/556155698.db2.gz DWXVBOLZSUELSQ-RUZDIDTESA-N 0 0 489.524 5.030 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016734479 556155868 /nfs/dbraw/zinc/15/58/68/556155868.db2.gz MDOIYZSDGQFVEP-MHZLTWQESA-N 0 0 499.563 5.659 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc([N+](=O)[O-])c2)nc1-c1ccc(F)cc1)c1ccc(F)cc1 ZINC000016741561 556156514 /nfs/dbraw/zinc/15/65/14/556156514.db2.gz KRPGFJCKMJCXTK-LGJNPRDNSA-N 0 0 479.468 5.695 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc([N+](=O)[O-])c2)nc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000016751722 556157444 /nfs/dbraw/zinc/15/74/44/556157444.db2.gz PREZMASKCVUHFU-AFUMVMLFSA-N 0 0 477.933 6.070 50 30 JKEARN Cc1ccc(C(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)cc1 ZINC000012954436 556161091 /nfs/dbraw/zinc/16/10/91/556161091.db2.gz ODNOCISSBHHKII-UHFFFAOYSA-N 0 0 467.572 7.303 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016805708 556161677 /nfs/dbraw/zinc/16/16/77/556161677.db2.gz BKZXRQYHBBBJMH-VWLOTQADSA-N 0 0 491.971 5.534 50 30 JKEARN N#Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1[S@@](=O)c1cccc(C(F)(F)F)c1 ZINC000012957144 556161983 /nfs/dbraw/zinc/16/19/83/556161983.db2.gz XSWLGZPYZXMTNQ-WJOKGBTCSA-N 0 0 483.298 6.303 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016805773 556162015 /nfs/dbraw/zinc/16/20/15/556162015.db2.gz LYMICHHYFRHBKV-AREMUKBSSA-N 0 0 485.536 5.268 50 30 JKEARN N#Cc1c(NC(=O)c2cccc(Cl)c2)n(Cc2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000012960167 556162907 /nfs/dbraw/zinc/16/29/07/556162907.db2.gz BQULROLCOCXCJO-UHFFFAOYSA-N 0 0 487.990 7.648 50 30 JKEARN Clc1ccc(CO/N=C/c2cc3ccccc3nc2SCc2ccc(Cl)cc2)cc1 ZINC000012961295 556162965 /nfs/dbraw/zinc/16/29/65/556162965.db2.gz CWOJWAXJNPNGLL-MZJWZYIUSA-N 0 0 453.394 7.385 50 30 JKEARN CCn1c(SCC(=O)Nc2ccccc2C#N)nc2c(-c3ccc(C)cc3)csc2c1=O ZINC000016846235 556168119 /nfs/dbraw/zinc/16/81/19/556168119.db2.gz ARIOQHIICPBRSJ-UHFFFAOYSA-N 0 0 460.584 5.056 50 30 JKEARN CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccc(C)cc3)csc2c1=O ZINC000016846240 556168152 /nfs/dbraw/zinc/16/81/52/556168152.db2.gz ZMNOKAVUYRFCHQ-UHFFFAOYSA-N 0 0 460.584 5.056 50 30 JKEARN COc1ccc(NC(=O)c2ccc(NC(=O)CNc3cccc(C#Cc4cccs4)c3)cc2)cc1 ZINC000024984616 556169288 /nfs/dbraw/zinc/16/92/88/556169288.db2.gz GUAOZVXPHIMDJW-UHFFFAOYSA-N 0 0 481.577 5.459 50 30 JKEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 ZINC000016890284 556170971 /nfs/dbraw/zinc/17/09/71/556170971.db2.gz VOUBTMNXHAJYIM-UHFFFAOYSA-N 0 0 489.622 5.578 50 30 JKEARN C=CCN1C(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N\N=C/c1ccc(N(C)C)cc1 ZINC000016901276 556173255 /nfs/dbraw/zinc/17/32/55/556173255.db2.gz FHOYKDGPTFBACT-FVBUCVDUSA-N 0 0 461.418 5.122 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000025076393 556178782 /nfs/dbraw/zinc/17/87/82/556178782.db2.gz FMZPVGFGAQXMKH-HHHXNRCGSA-N 0 0 485.624 7.088 50 30 JKEARN Cc1cccc(CNC(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)c1 ZINC000025142549 556181653 /nfs/dbraw/zinc/18/16/53/556181653.db2.gz XYYROMPCGBANKU-UHFFFAOYSA-N 0 0 461.609 6.385 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000016945007 556182916 /nfs/dbraw/zinc/18/29/16/556182916.db2.gz CEGNZMRYZYVPJT-HRFSGMKKSA-N 0 0 453.498 5.515 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000016946272 556183275 /nfs/dbraw/zinc/18/32/75/556183275.db2.gz CWKGLTMQAPCFIT-WRONEBCDSA-N 0 0 499.567 6.669 50 30 JKEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)cc1 ZINC000016953604 556184445 /nfs/dbraw/zinc/18/44/45/556184445.db2.gz SVBKFBLRVPIOEC-HXUWFJFHSA-N 0 0 479.989 5.701 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C#N)cc2)c1-c1ccc(OC)cc1 ZINC000025146267 556184713 /nfs/dbraw/zinc/18/47/13/556184713.db2.gz WKEHOSKDSPCOHV-UHFFFAOYSA-N 0 0 453.542 6.077 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCc3cccc(Cl)c3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025146569 556185064 /nfs/dbraw/zinc/18/50/64/556185064.db2.gz KLVJBSOFRSZQRZ-UHFFFAOYSA-N 0 0 482.027 6.730 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)c1 ZINC000016960307 556190420 /nfs/dbraw/zinc/19/04/20/556190420.db2.gz BUVDFRIRMCPHHW-HXUWFJFHSA-N 0 0 479.989 5.701 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2cccc(Cl)c2)cc1OCc1ccccc1 ZINC000016972027 556192139 /nfs/dbraw/zinc/19/21/39/556192139.db2.gz KLRWJDXDKKLDOU-AFUMVMLFSA-N 0 0 450.951 5.357 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)cc2Cl)c1-c1ccc(C#N)cc1 ZINC000025151996 556193082 /nfs/dbraw/zinc/19/30/82/556193082.db2.gz DWHNFYBSNMOXKV-UHFFFAOYSA-N 0 0 475.951 6.861 50 30 JKEARN CC(=O)N(c1nc(/C=C/C(=O)c2ccc(Br)cc2)cs1)c1c(C)cccc1C ZINC000013001830 556194773 /nfs/dbraw/zinc/19/47/73/556194773.db2.gz OOQRATGQGITRCP-VAWYXSNFSA-N 0 0 455.377 6.103 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)c(F)c(F)c2F)c1-c1ccc(C#N)cc1 ZINC000025158542 556198184 /nfs/dbraw/zinc/19/81/84/556198184.db2.gz JKGZHQFKWAOOKF-UHFFFAOYSA-N 0 0 495.476 6.625 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(I)cc3)[C@H]2c2ccccc2)cc1 ZINC000016994884 556199043 /nfs/dbraw/zinc/19/90/43/556199043.db2.gz LWPQMKMFSWMBBW-NRFANRHFSA-N 0 0 495.316 5.383 50 30 JKEARN C=CCn1c(SCc2cccc(Cl)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025163715 556201371 /nfs/dbraw/zinc/20/13/71/556201371.db2.gz CMXGIZOHJJTKQB-UHFFFAOYSA-N 0 0 487.003 7.431 50 30 JKEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000017027758 556207298 /nfs/dbraw/zinc/20/72/98/556207298.db2.gz WYEZSJGZOFQIJS-SSEXGKCCSA-N 0 0 494.635 7.065 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017041235 556208104 /nfs/dbraw/zinc/20/81/04/556208104.db2.gz ABSRVIXYZCMGNV-FQEVSTJZSA-N 0 0 463.990 6.001 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000017124392 556220599 /nfs/dbraw/zinc/22/05/99/556220599.db2.gz DAZGISSTKRXSQZ-QUGAMOGWSA-N 0 0 457.486 5.498 50 30 JKEARN CCCOP(=O)(OCCC)[C@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000025559920 556220914 /nfs/dbraw/zinc/22/09/14/556220914.db2.gz TXTQFKPJCHCMOI-ZDUSSCGKSA-N 0 0 453.708 5.135 50 30 JKEARN CCCCOC(=O)c1cc(/N=C/c2ccccc2)cc2c1-c1ccc(/N=C/c3ccccc3)cc1C2=O ZINC000025559562 556220955 /nfs/dbraw/zinc/22/09/55/556220955.db2.gz FCBAAVATVZXIJM-ZLINXINUSA-N 0 0 486.571 7.356 50 30 JKEARN O=C1/C(=C\c2c(Cl)cccc2Cl)C(/N=C/c2c(Cl)cccc2Cl)=NN1c1ccccc1 ZINC000025575967 556222879 /nfs/dbraw/zinc/22/28/79/556222879.db2.gz ZPPQRFOIFUYCES-VZUKFKQUSA-N 0 0 489.189 7.163 50 30 JKEARN C=CCn1c(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1SC/C=C/c1ccccc1 ZINC000017147120 556226406 /nfs/dbraw/zinc/22/64/06/556226406.db2.gz AMPOXHBNJZMRAJ-DHZHZOJOSA-N 0 0 481.672 5.477 50 30 JKEARN Cc1ccc(/N=C(Sc2ccccc2)\C(=N\c2ccc(C)cc2)Sc2ccccc2)cc1 ZINC000017154906 556227979 /nfs/dbraw/zinc/22/79/79/556227979.db2.gz JTSXIYNFNRTYRZ-JOKXDOCYSA-N 0 0 452.648 8.648 50 30 JKEARN Cc1ccc(/N=C2\C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000017154859 556228007 /nfs/dbraw/zinc/22/80/07/556228007.db2.gz OGKBOVRRLWAICC-WBLQDCGTSA-N 0 0 455.543 5.181 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000017155927 556228729 /nfs/dbraw/zinc/22/87/29/556228729.db2.gz CLFARWCPROCVEJ-LJQANCHMSA-N 0 0 494.960 5.601 50 30 JKEARN O=C(Nc1ccc(Cc2ccc(NC(=O)ON=C3CCCCC3)cc2)cc1)ON=C1CCCCC1 ZINC000025692510 556230233 /nfs/dbraw/zinc/23/02/33/556230233.db2.gz PVXHJJVFWQKMBC-UHFFFAOYSA-N 0 0 476.577 7.015 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000025695005 556230808 /nfs/dbraw/zinc/23/08/08/556230808.db2.gz BBBSVFQCTJIVHL-DEOSSOPVSA-N 0 0 465.977 5.696 50 30 JKEARN COc1ccc(-c2csc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)c2)cc1 ZINC000025694858 556230826 /nfs/dbraw/zinc/23/08/26/556230826.db2.gz NRWWWTNPUSXHDP-UHFFFAOYSA-N 0 0 461.627 6.397 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2Br)o1 ZINC000025694890 556230846 /nfs/dbraw/zinc/23/08/46/556230846.db2.gz QOYQLXNFBRBMEM-QFIPXVFZSA-N 0 0 470.363 5.486 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2Br)o1 ZINC000025694924 556230852 /nfs/dbraw/zinc/23/08/52/556230852.db2.gz KETPVHSKOQBTHJ-HSZRJFAPSA-N 0 0 484.390 5.876 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(OC)c(Cl)c2)o1 ZINC000025694882 556230854 /nfs/dbraw/zinc/23/08/54/556230854.db2.gz DJEDNWKKCSTLLO-DEOSSOPVSA-N 0 0 469.965 5.776 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)c(OC)c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000017179707 556234535 /nfs/dbraw/zinc/23/45/35/556234535.db2.gz XYQBTTPRQOWRMS-JPZYQRIQSA-N 0 0 496.607 6.323 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000025783226 556235086 /nfs/dbraw/zinc/23/50/86/556235086.db2.gz FLVLNJQDCOSNPN-MUUNZHRXSA-N 0 0 495.579 5.276 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000025783393 556235395 /nfs/dbraw/zinc/23/53/95/556235395.db2.gz RWTLMXNXZAZEBW-HSZRJFAPSA-N 0 0 487.581 5.268 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c4ccccc4n(C)c3c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000025783866 556235627 /nfs/dbraw/zinc/23/56/27/556235627.db2.gz FERJJKIUHMKVPP-MUUNZHRXSA-N 0 0 490.607 5.969 50 30 JKEARN CC(C)(C)O[C@@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@H]1c1ccccc1 ZINC000025784017 556235635 /nfs/dbraw/zinc/23/56/35/556235635.db2.gz QYVPAJLNVIFYBJ-NDKRRWIDSA-N 0 0 458.601 7.675 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000017189606 556235903 /nfs/dbraw/zinc/23/59/03/556235903.db2.gz LBECVGXFOJNTPH-IBGZPJMESA-N 0 0 494.414 5.802 50 30 JKEARN O=C1Nc2ccccc2/C1=N\c1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 ZINC000017191702 556236959 /nfs/dbraw/zinc/23/69/59/556236959.db2.gz KRJALVHAJKDPGQ-UHFFFAOYSA-N 0 0 459.936 7.295 50 30 JKEARN CN1[C@@H]2CC[C@H]1/C(=C/c1cc(Br)cs1)C(=O)/C2=C\c1cc(Br)cs1 ZINC000017193603 556237614 /nfs/dbraw/zinc/23/76/14/556237614.db2.gz DQJTXZQPORNXPI-CGBHMKQHSA-N 0 0 485.266 5.847 50 30 JKEARN C[C@@H](OC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)C(=O)c1ccc2c(c1)CCC2 ZINC000013039119 556239113 /nfs/dbraw/zinc/23/91/13/556239113.db2.gz WHUUUIVTZIRWIA-GOSISDBHSA-N 0 0 484.577 5.206 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 ZINC000017197765 556239198 /nfs/dbraw/zinc/23/91/98/556239198.db2.gz PXABABPKHDMQPP-SANMLTNESA-N 0 0 497.551 5.032 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 ZINC000017197763 556239280 /nfs/dbraw/zinc/23/92/80/556239280.db2.gz PXABABPKHDMQPP-AREMUKBSSA-N 0 0 497.551 5.032 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000017242364 556243054 /nfs/dbraw/zinc/24/30/54/556243054.db2.gz LFXLHFJLMZDXSZ-HXUWFJFHSA-N 0 0 488.569 5.583 50 30 JKEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3ccccc3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000017242404 556243108 /nfs/dbraw/zinc/24/31/08/556243108.db2.gz NLJNMAGBMZMXKI-NRFANRHFSA-N 0 0 473.598 5.684 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@@H]2c1cccc(O)c1 ZINC000017242419 556243228 /nfs/dbraw/zinc/24/32/28/556243228.db2.gz FEYJTXMGRYBMDM-HXUWFJFHSA-N 0 0 494.016 6.034 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1cccc(F)c1 ZINC000017242379 556243281 /nfs/dbraw/zinc/24/32/81/556243281.db2.gz BEBQPLQYRPYWIV-FQEVSTJZSA-N 0 0 461.562 5.814 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1cccc(F)c1 ZINC000017242490 556243515 /nfs/dbraw/zinc/24/35/15/556243515.db2.gz GJGHFJSBKZIPHQ-FQEVSTJZSA-N 0 0 479.552 5.953 50 30 JKEARN COc1cc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2C(=O)CC(C)(C)CC2=N3)cc(OC)c1OC ZINC000017242700 556243563 /nfs/dbraw/zinc/24/35/63/556243563.db2.gz VQNKNBZVDKCVDZ-QFIPXVFZSA-N 0 0 494.979 5.282 50 30 JKEARN N#C[C@H](c1nc2ccccc2nc1NC1CCCCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000013040818 556244845 /nfs/dbraw/zinc/24/48/45/556244845.db2.gz VWUSMLHFZBCSEI-JOCHJYFZSA-N 0 0 452.555 5.332 50 30 JKEARN O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1ccc2ccccc2c1OC(F)F ZINC000013056824 556251641 /nfs/dbraw/zinc/25/16/41/556251641.db2.gz IIDODWWUFHSYTM-ZRDIBKRKSA-N 0 0 460.480 5.722 50 30 JKEARN COc1ccc(/C=N/c2ccc(C34C[C@@H]5C[C@@H](CC(c6ccccc6)(C5)C3)C4)cc2)c(OC)c1 ZINC000017299460 556253416 /nfs/dbraw/zinc/25/34/16/556253416.db2.gz XBZTZKPXJVVGHA-GSGLMFDHSA-N 0 0 451.610 7.244 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1F ZINC000026458883 556254108 /nfs/dbraw/zinc/25/41/08/556254108.db2.gz KEIXZPRNPLUGSA-QHCPKHFHSA-N 0 0 463.505 5.503 50 30 JKEARN CCOc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017307583 556255076 /nfs/dbraw/zinc/25/50/76/556255076.db2.gz KNRIJXLXKKYCHT-OAQYLSRUSA-N 0 0 477.561 5.577 50 30 JKEARN N#Cc1nc(COc2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026580390 556257400 /nfs/dbraw/zinc/25/74/00/556257400.db2.gz DYRRDCMUAYTCOB-UHFFFAOYSA-N 0 0 450.542 5.037 50 30 JKEARN CCOc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N(C(C)C)C(C)C ZINC000013062735 556258093 /nfs/dbraw/zinc/25/80/93/556258093.db2.gz CEEADMCZSVUJTF-FMIVXFBMSA-N 0 0 468.550 5.222 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1 ZINC000013067946 556264458 /nfs/dbraw/zinc/26/44/58/556264458.db2.gz OITGWMVIUFAXKC-NDEPHWFRSA-N 0 0 493.607 6.425 50 30 JKEARN N#Cc1c(-c2cccs2)cc(C2CC2)nc1SCC(=O)c1ccc(Br)cc1 ZINC000026845295 556264645 /nfs/dbraw/zinc/26/46/45/556264645.db2.gz KYCDEGGYIYRCBQ-UHFFFAOYSA-N 0 0 455.402 6.297 50 30 JKEARN Cc1cccc(C(=O)N[C@H](Oc2ccc(C=NNc3ccccc3)cc2)C(Cl)(Cl)Cl)c1 ZINC000026967190 556267522 /nfs/dbraw/zinc/26/75/22/556267522.db2.gz GKTDJTYJWFFCGC-TVYAFPLLSA-N 0 0 476.791 5.946 50 30 JKEARN CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2ccccc2SCC#N)c1 ZINC000013070447 556267675 /nfs/dbraw/zinc/26/76/75/556267675.db2.gz NFYJFDPODXQKQZ-UHFFFAOYSA-N 0 0 495.626 5.377 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S ZINC000026967911 556267839 /nfs/dbraw/zinc/26/78/39/556267839.db2.gz KFTMRBFICZAWAI-ZPGCQJFOSA-N 0 0 468.427 5.570 50 30 JKEARN COc1cc(Br)c(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)cc1OC ZINC000013070524 556268062 /nfs/dbraw/zinc/26/80/62/556268062.db2.gz BUZCNCABXODECK-ATVHPVEESA-N 0 0 480.383 6.500 50 30 JKEARN Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc4ccccc43)C(=O)c3ccccc32)cc1 ZINC000017858114 556269056 /nfs/dbraw/zinc/26/90/56/556269056.db2.gz WFEWQRVKCAOTEO-XLVZBRSZSA-N 0 0 452.535 5.519 50 30 JKEARN O=C1C[C@H](SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000017860307 556269078 /nfs/dbraw/zinc/26/90/78/556269078.db2.gz UGXRQMSCKYPCPC-FQEVSTJZSA-N 0 0 470.381 6.158 50 30 aggregator JKEARN CC(C)(C)c1ccc(CSC(=N)N/N=C2\c3ccccc3N(Cc3ccccc3)C2=O)cc1 ZINC000017884954 556269674 /nfs/dbraw/zinc/26/96/74/556269674.db2.gz UZHGXXNJHKPIPL-RMLRFSFXSA-N 0 0 456.615 5.693 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1C ZINC000027018852 556269909 /nfs/dbraw/zinc/26/99/09/556269909.db2.gz NNNAPPCCMSNEAO-DIBXZPPDSA-N 0 0 474.564 6.219 50 30 JKEARN CC(C)c1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1 ZINC000027020396 556270705 /nfs/dbraw/zinc/27/07/05/556270705.db2.gz IKVFHZCUBNABGC-PCLIKHOPSA-N 0 0 468.648 5.554 50 30 JKEARN O=C(N[C@H](Oc1ccc(C=NNc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000027025826 556272529 /nfs/dbraw/zinc/27/25/29/556272529.db2.gz JBTNXVDEWGGLKE-YNYZQSIGSA-N 0 0 462.764 5.638 50 30 JKEARN O=C(N[C@@H](Oc1ccc(C=NNc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000027025820 556272612 /nfs/dbraw/zinc/27/26/12/556272612.db2.gz JBTNXVDEWGGLKE-YYHBXHNPSA-N 0 0 462.764 5.638 50 30 JKEARN Cc1ccc([C@@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]3ON2c2ccccc2C)cc1 ZINC000017969501 556273488 /nfs/dbraw/zinc/27/34/88/556273488.db2.gz TWFMEZWEOBBCSZ-SDHSZQHLSA-N 0 0 483.593 5.167 50 30 JKEARN CC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000013075297 556276776 /nfs/dbraw/zinc/27/67/76/556276776.db2.gz YUMYGJHRYKFIOF-UHFFFAOYSA-N 0 0 485.650 5.033 50 30 JKEARN CC(N=Nc1nnc2c3cc(Br)ccc3n(C)c2n1)c1ccc(-c2ccccc2)cc1 ZINC000027473147 556279763 /nfs/dbraw/zinc/27/97/63/556279763.db2.gz MKAXVBSDIXGVBO-DICXZTSXSA-N 0 0 471.362 5.782 50 30 JKEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1OC ZINC000027495798 556280466 /nfs/dbraw/zinc/28/04/66/556280466.db2.gz UABNNDYJUIQZQZ-OYUWMTPXSA-N 0 0 495.966 5.641 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000018057834 556281021 /nfs/dbraw/zinc/28/10/21/556281021.db2.gz BZLZAUWPOGGDTK-NMLDKSGZSA-N 0 0 455.889 5.257 50 30 JKEARN COc1ccccc1-n1cnc2cc(/N=C/c3nc4ccccc4n3Cc3ccccc3)ccc21 ZINC000027498498 556281095 /nfs/dbraw/zinc/28/10/95/556281095.db2.gz VTROPVROBDEGBG-UXHLAJHPSA-N 0 0 457.537 6.183 50 30 JKEARN COc1ccccc1-n1cnc2cc(/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)ccc21 ZINC000027498494 556281112 /nfs/dbraw/zinc/28/11/12/556281112.db2.gz ZPYXLGFEOLDZMT-OCSSWDANSA-N 0 0 455.602 7.085 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000027500945 556281699 /nfs/dbraw/zinc/28/16/99/556281699.db2.gz DSPWLTISKRAYLQ-JVWAILMASA-N 0 0 485.809 5.986 50 30 JKEARN Cc1cc(I)cc(/C=N/c2ccc(Cl)c(NC(=O)c3ccccc3)c2)c1O ZINC000027501004 556281784 /nfs/dbraw/zinc/28/17/84/556281784.db2.gz YWXFDMSSBSRGHB-WYMPLXKRSA-N 0 0 490.728 5.962 50 30 JKEARN COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1OC ZINC000027500962 556281859 /nfs/dbraw/zinc/28/18/59/556281859.db2.gz YYHZOCPTSWFMKR-DHRITJCHSA-N 0 0 460.755 6.167 50 30 JKEARN CN(C)c1ccc(/C=N/c2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc1 ZINC000018062342 556281949 /nfs/dbraw/zinc/28/19/49/556281949.db2.gz HNIDRQLQNUXGDL-XQJLQDCESA-N 0 0 471.648 7.381 50 30 JKEARN CCCCOC(=O)c1cc(-c2ccc(/C=N/c3sc4c(c3C#N)CCCC4)o2)ccc1Cl ZINC000027501323 556282101 /nfs/dbraw/zinc/28/21/01/556282101.db2.gz STEXNKPQLKPCAM-RWPZCVJISA-N 0 0 466.990 7.119 50 30 JKEARN COCc1cc(C)nc(N=NCc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1C#N ZINC000027519362 556282430 /nfs/dbraw/zinc/28/24/30/556282430.db2.gz NCNJLNQRXYFNNL-UVHMKAGCSA-N 0 0 450.926 5.095 50 30 JKEARN C[C@@H]1CCc2sc(N3C(=O)[C@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)c(C#N)c2C1 ZINC000018067290 556282632 /nfs/dbraw/zinc/28/26/32/556282632.db2.gz KASVCBMQFRDCIL-RIFPRVFMSA-N 0 0 450.563 5.141 50 30 JKEARN N#Cc1c2c(sc1/N=c1\oc3ccc(Cl)cc3cc1C(=O)Nc1ccccc1)CCCC2 ZINC000027520257 556283298 /nfs/dbraw/zinc/28/32/98/556283298.db2.gz NXQPHJOESLLOBD-OLFWJLLRSA-N 0 0 459.958 6.383 50 30 JKEARN COc1ccc2o/c(=N\c3sc4c(c3C#N)CCCC4)c(C(=O)Nc3ccccc3OC)cc2c1 ZINC000027520954 556283680 /nfs/dbraw/zinc/28/36/80/556283680.db2.gz UCURBMQGKIXXQA-BXVZCJGGSA-N 0 0 485.565 5.747 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000018077965 556284525 /nfs/dbraw/zinc/28/45/25/556284525.db2.gz CFOAWZCXQVJFAO-BIPTWJSYSA-N 0 0 481.927 5.814 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(-c3cccc(Cl)c3)o2)c1 ZINC000018080649 556284903 /nfs/dbraw/zinc/28/49/03/556284903.db2.gz PPQHEXDSXBFIMU-AREMUKBSSA-N 0 0 473.960 5.910 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3cccc(C)c3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000027522320 556286003 /nfs/dbraw/zinc/28/60/03/556286003.db2.gz RCXOHRGFVQGZLN-PNJMJVHGSA-N 0 0 477.561 5.303 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccc(OC(C)C)cc1 ZINC000018089280 556286275 /nfs/dbraw/zinc/28/62/75/556286275.db2.gz RDQCIVDIVFLDMT-WBBHLRKXSA-N 0 0 480.608 6.703 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522624 556286647 /nfs/dbraw/zinc/28/66/47/556286647.db2.gz ZPBLGYYAPWYXNB-YRUIYKTESA-N 0 0 465.525 5.168 50 30 JKEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccccc3)S2)cc1 ZINC000027522584 556286664 /nfs/dbraw/zinc/28/66/64/556286664.db2.gz OJUYEXATWYVPKT-HZVWYJMBSA-N 0 0 489.597 5.254 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc(OC)c1OC ZINC000018106908 556288432 /nfs/dbraw/zinc/28/84/32/556288432.db2.gz HRVLEZPULQITFY-WGDIFIGCSA-N 0 0 457.530 5.087 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccccc3c2=O)cc1OC ZINC000018106356 556288537 /nfs/dbraw/zinc/28/85/37/556288537.db2.gz BCVNRUWVBAVXIF-YRVHBCJASA-N 0 0 494.547 5.790 50 30 biogenic JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)cc1 ZINC000018121811 556290794 /nfs/dbraw/zinc/29/07/94/556290794.db2.gz JDUSBUBLJVUKFR-XOFWUJAUSA-N 0 0 488.053 6.198 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000018122795 556291174 /nfs/dbraw/zinc/29/11/74/556291174.db2.gz VUXHMNONJIHLCR-JMQGSBJISA-N 0 0 472.541 5.607 50 30 JKEARN Fc1c(F)c(Oc2cccc(OC[C@@H]3CO3)c2)c(F)c(F)c1Oc1cccc(OC[C@H]2CO2)c1 ZINC000018126940 556291630 /nfs/dbraw/zinc/29/16/30/556291630.db2.gz XXKNNDIRQMPHHC-HDICACEKSA-N 0 0 478.394 5.383 50 30 JKEARN O=C(Oc1ccc([C@@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1)c1ccc(F)cc1 ZINC000018127307 556291978 /nfs/dbraw/zinc/29/19/78/556291978.db2.gz SPQUZHAMFFIRPS-AOYPEHQESA-N 0 0 465.480 5.451 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(Cl)c2)c1 ZINC000013096928 556292117 /nfs/dbraw/zinc/29/21/17/556292117.db2.gz QJAFLHPLABSRTA-UHFFFAOYSA-N 0 0 461.370 5.627 50 30 JKEARN CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000018129881 556292225 /nfs/dbraw/zinc/29/22/25/556292225.db2.gz CAVDXMPPWTYTTQ-OAQYLSRUSA-N 0 0 467.660 5.725 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000027531886 556292488 /nfs/dbraw/zinc/29/24/88/556292488.db2.gz CQNLEQYVGDVEJL-DXPJPUQTSA-N 0 0 455.470 5.303 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000027534056 556293556 /nfs/dbraw/zinc/29/35/56/556293556.db2.gz VQWQTFUZULMIDA-AREMUKBSSA-N 0 0 490.525 7.158 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000018143535 556293679 /nfs/dbraw/zinc/29/36/79/556293679.db2.gz XZWLZKXIAWPSPH-XDBZFTIUSA-N 0 0 472.541 5.398 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000018143561 556293696 /nfs/dbraw/zinc/29/36/96/556293696.db2.gz KRFZFSDNGSZDHG-LGGPFLRQSA-N 0 0 482.555 6.145 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000027547000 556294905 /nfs/dbraw/zinc/29/49/05/556294905.db2.gz NPCIEHZMDIKUAQ-WTYVLRPYSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000027547004 556294906 /nfs/dbraw/zinc/29/49/06/556294906.db2.gz NPCIEHZMDIKUAQ-MMTVBGGISA-N 0 0 482.555 5.835 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000027547380 556294910 /nfs/dbraw/zinc/29/49/10/556294910.db2.gz GJIVESZTVHNEQU-MMTVBGGISA-N 0 0 498.554 5.540 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000027547239 556294912 /nfs/dbraw/zinc/29/49/12/556294912.db2.gz UDXOOENXQBMIPZ-JOCHJYFZSA-N 0 0 474.910 6.274 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000027547570 556294915 /nfs/dbraw/zinc/29/49/15/556294915.db2.gz PDQCYUBZVMOAAQ-WINIVTDRSA-N 0 0 453.517 5.221 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 ZINC000027546925 556294927 /nfs/dbraw/zinc/29/49/27/556294927.db2.gz NFUHHUIGNIHWIH-NRFANRHFSA-N 0 0 460.883 5.965 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000027547738 556295088 /nfs/dbraw/zinc/29/50/88/556295088.db2.gz NQLKSFUVZUKRMY-NFQMXDRXSA-N 0 0 497.526 5.734 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000027547917 556295224 /nfs/dbraw/zinc/29/52/24/556295224.db2.gz AXFNPONGXZJABY-RBTNQOKQSA-N 0 0 482.555 5.835 50 30 JKEARN CCCCC1CCC(c2nc(C#N)c(N=NCc3ccc(OCc4ccccc4)cc3)o2)CC1 ZINC000027562603 556297168 /nfs/dbraw/zinc/29/71/68/556297168.db2.gz YWDCDTYSRPQOHJ-NDZAJKAJSA-N 0 0 456.590 7.035 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000018172540 556297630 /nfs/dbraw/zinc/29/76/30/556297630.db2.gz PKYQVIBVXARPFK-CHJDUVSTSA-N 0 0 466.581 6.314 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OCc2ccc(F)cc2)cc1 ZINC000018168678 556297634 /nfs/dbraw/zinc/29/76/34/556297634.db2.gz MQANDOZZHMEIEW-SANMLTNESA-N 0 0 479.551 6.342 50 30 JKEARN Cc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1Cl ZINC000027569823 556297846 /nfs/dbraw/zinc/29/78/46/556297846.db2.gz QFUNDKHWBMHTQM-JJXNMMKVSA-N 0 0 466.788 5.001 50 30 JKEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000013098762 556298241 /nfs/dbraw/zinc/29/82/41/556298241.db2.gz CHQVYJZWYUJBSK-UHFFFAOYSA-N 0 0 459.962 5.249 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2F)cc1 ZINC000027572012 556298541 /nfs/dbraw/zinc/29/85/41/556298541.db2.gz OISYWXMMDODNNN-UHFFFAOYSA-N 0 0 473.588 6.378 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC ZINC000018182027 556299701 /nfs/dbraw/zinc/29/97/01/556299701.db2.gz MNBZTUNTSGRTLI-HHHXNRCGSA-N 0 0 476.617 6.427 50 30 JKEARN Cc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(C)s1 ZINC000018192552 556301186 /nfs/dbraw/zinc/30/11/86/556301186.db2.gz WFTFVNFDKOGMMQ-JIPXPUAJSA-N 0 0 483.637 6.069 50 30 JKEARN Brc1ccc(C(CSc2nnnn2-c2ccccc2)=NNc2ccccc2)cc1 ZINC000018194108 556302028 /nfs/dbraw/zinc/30/20/28/556302028.db2.gz RUFMFHARWJBLDC-HIXSDJFHSA-N 0 0 465.380 5.033 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(Cl)c1Cl ZINC000018195392 556302411 /nfs/dbraw/zinc/30/24/11/556302411.db2.gz ZTOUITBSUSLXAS-GOSISDBHSA-N 0 0 454.357 5.673 50 30 JKEARN N#CCn1c(CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000013101927 556302586 /nfs/dbraw/zinc/30/25/86/556302586.db2.gz MYPFPCSCAWGFAT-QFIPXVFZSA-N 0 0 498.608 5.147 50 30 JKEARN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000018195640 556302579 /nfs/dbraw/zinc/30/25/79/556302579.db2.gz NMGSVGCNLKFKLG-AREMUKBSSA-N 0 0 493.563 5.318 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(Cl)cc1 ZINC000018196275 556303172 /nfs/dbraw/zinc/30/31/72/556303172.db2.gz WQBPDFPLEBVZCE-AOMKIAJQSA-N 0 0 473.985 5.839 50 30 JKEARN COc1cc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000018196679 556303338 /nfs/dbraw/zinc/30/33/38/556303338.db2.gz ITSYUSSZWOQZBU-RUZDIDTESA-N 0 0 487.600 5.716 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cccc(Cl)c2Cl)cc1OC ZINC000018196954 556303453 /nfs/dbraw/zinc/30/34/53/556303453.db2.gz MQEHMFYPBTZGAV-BUXKBTBVSA-N 0 0 486.355 5.398 50 30 JKEARN Cc1nn(Cc2ccccc2)c2c1[C@H](c1cccc(Oc3ccccc3)c1)C1=C(CCCC1=O)O2 ZINC000018196912 556303463 /nfs/dbraw/zinc/30/34/63/556303463.db2.gz LHEDQKRMHLUEBJ-NDEPHWFRSA-N 0 0 462.549 6.564 50 30 JKEARN COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196964 556303688 /nfs/dbraw/zinc/30/36/88/556303688.db2.gz VBXUEUJHBAUCQS-MYYSRTQBSA-N 0 0 451.975 6.377 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000018197090 556303725 /nfs/dbraw/zinc/30/37/25/556303725.db2.gz MBCWWJXRRKCFAH-YUNKPMOVSA-N 0 0 486.355 5.398 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2c(Cl)cccc2Cl)cc1OC ZINC000018197086 556303787 /nfs/dbraw/zinc/30/37/87/556303787.db2.gz RVHRDBLOVXIWLL-QKVFXAPYSA-N 0 0 486.355 5.398 50 30 JKEARN COc1ccc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000018197182 556303959 /nfs/dbraw/zinc/30/39/59/556303959.db2.gz SVWNQPLCZFYTFR-NDEPHWFRSA-N 0 0 471.553 5.856 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(Oc4ccccc4)c3)C2)cc1OC ZINC000018198520 556305605 /nfs/dbraw/zinc/30/56/05/556305605.db2.gz JOMHFZNXXIAXSB-NGOKVRLYSA-N 0 0 494.551 5.503 50 30 JKEARN CN(CC(=O)Nc1sccc1C#N)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000013108456 556305837 /nfs/dbraw/zinc/30/58/37/556305837.db2.gz URNXOOFGYJVHMO-UHFFFAOYSA-N 0 0 476.005 5.255 50 30 JKEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000018199342 556306871 /nfs/dbraw/zinc/30/68/71/556306871.db2.gz BGAOENQCYHNCGA-QFIPXVFZSA-N 0 0 466.354 5.955 50 30 JKEARN COc1cc2c(c(OC)c1)[C@H](c1cccnc1)C1=C(C[C@H](c3ccc(OC)c(OC)c3)CC1=O)N2 ZINC000018199768 556307281 /nfs/dbraw/zinc/30/72/81/556307281.db2.gz NOQHFWPUGDTGQQ-HFJWLAOPSA-N 0 0 472.541 5.074 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(F)cc2)OCO4)cc1OC ZINC000018199950 556307302 /nfs/dbraw/zinc/30/73/02/556307302.db2.gz WPUNDINSMVEYBN-CRYYWNKWSA-N 0 0 473.500 5.530 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2sccc2C)OCO4)cc1OC ZINC000018199775 556307312 /nfs/dbraw/zinc/30/73/12/556307312.db2.gz LHQYZKWSAFOBOI-LMKMVOKYSA-N 0 0 475.566 5.761 50 30 JKEARN CCOc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)OCO4)cc1 ZINC000018199962 556307586 /nfs/dbraw/zinc/30/75/86/556307586.db2.gz QYGDIPGMRYWMJY-SONOPUAISA-N 0 0 499.563 5.789 50 30 JKEARN CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3ccccc3Cl)N3CCOCC3)o2)CC1 ZINC000027794205 556307608 /nfs/dbraw/zinc/30/76/08/556307608.db2.gz QBIWSMRYJKHPFD-IMQCZEGASA-N 0 0 471.045 6.149 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC ZINC000018200017 556307605 /nfs/dbraw/zinc/30/76/05/556307605.db2.gz QFBSGLBMYKGSRS-XDBZFTIUSA-N 0 0 499.563 5.708 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccc2Cl)OCO4)cc1OC ZINC000018199980 556307623 /nfs/dbraw/zinc/30/76/23/556307623.db2.gz IFQHUJMDGIMFNA-OQRWROFFSA-N 0 0 489.955 6.044 50 30 JKEARN COc1cc2c(c(OC)c1)[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 ZINC000018200346 556307871 /nfs/dbraw/zinc/30/78/71/556307871.db2.gz LVGNBAZWTHWUOI-DEOSSOPVSA-N 0 0 463.618 6.569 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@@H]2c1cccc(F)c1 ZINC000018200570 556308318 /nfs/dbraw/zinc/30/83/18/556308318.db2.gz UWMAJMRYCMSLOD-ZHRRBRCNSA-N 0 0 457.530 5.324 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)c(Cl)c3)C2)cc1OC ZINC000018200923 556308506 /nfs/dbraw/zinc/30/85/06/556308506.db2.gz LRNIJALUJGNTFR-JLCFBVMHSA-N 0 0 471.344 5.018 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(N(C)C)cc1 ZINC000018212470 556311130 /nfs/dbraw/zinc/31/11/30/556311130.db2.gz KHIYDTVPGDTEBQ-RCRUUEGKSA-N 0 0 465.597 6.063 50 30 JKEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000028052267 556314585 /nfs/dbraw/zinc/31/45/85/556314585.db2.gz MSHJQMQYWZGZPL-MWTRTKDXSA-N 0 0 450.922 5.699 50 30 JKEARN CCOc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000028052269 556314609 /nfs/dbraw/zinc/31/46/09/556314609.db2.gz MSHJQMQYWZGZPL-WAIKUNEKSA-N 0 0 450.922 5.699 50 30 JKEARN CCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000018244430 556314694 /nfs/dbraw/zinc/31/46/94/556314694.db2.gz LGLOCJGYXKXHLL-VWLOTQADSA-N 0 0 478.589 5.656 50 30 JKEARN O=c1c(C=[NH+]Cc2cccnc2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000018244556 556314760 /nfs/dbraw/zinc/31/47/60/556314760.db2.gz FCRQVVDKUMAXDJ-MZJWZYIUSA-N 0 0 492.029 5.735 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000028052670 556314946 /nfs/dbraw/zinc/31/49/46/556314946.db2.gz MIYPBIREAYVACR-RXFWQSSRSA-N 0 0 458.558 6.082 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(SC)cc2)cc1OC ZINC000028052698 556314984 /nfs/dbraw/zinc/31/49/84/556314984.db2.gz HKHSPJOWDWZOOD-XDHUDOTRSA-N 0 0 462.571 5.680 50 30 JKEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000028052692 556314997 /nfs/dbraw/zinc/31/49/97/556314997.db2.gz IAWYYYCDLNPEHB-NSYGIPOTSA-N 0 0 476.529 5.063 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Br)cc2)cc1OC ZINC000028052573 556315000 /nfs/dbraw/zinc/31/50/00/556315000.db2.gz OJAFZBLKUKUHIF-MWTRTKDXSA-N 0 0 495.373 5.721 50 30 JKEARN C=CCn1c(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)nnc1-c1ccoc1C ZINC000013112751 556315055 /nfs/dbraw/zinc/31/50/55/556315055.db2.gz FTSWGXFZNYDKJQ-QFIPXVFZSA-N 0 0 488.638 6.005 50 30 JKEARN COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 ZINC000018250026 556316339 /nfs/dbraw/zinc/31/63/39/556316339.db2.gz YPEHFRBIXCMZQI-HHHXNRCGSA-N 0 0 452.554 6.152 50 30 JKEARN COC(=O)c1ccc(COc2ccc3c(c2C)O/C(=C\c2cn(C)c4ccccc24)C3=O)cc1 ZINC000028182538 556316414 /nfs/dbraw/zinc/31/64/14/556316414.db2.gz AWNJQVBWPPBLBB-QFEZKATASA-N 0 0 453.494 5.469 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Br)cc4)c3C)C2=O)c2ccccc21 ZINC000028182626 556316599 /nfs/dbraw/zinc/31/65/99/556316599.db2.gz DYLSTDMGEUUJHS-QFEZKATASA-N 0 0 488.381 6.927 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182589 556316622 /nfs/dbraw/zinc/31/66/22/556316622.db2.gz CXFGBLANSYTLMF-RAWMCFOBSA-N 0 0 477.919 6.658 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2ccccc21 ZINC000028182625 556316695 /nfs/dbraw/zinc/31/66/95/556316695.db2.gz ZABIBONYFKDSID-GATIEOLUSA-N 0 0 464.348 7.163 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Cl)c(Cl)c4)c3C)C2=O)c2ccccc21 ZINC000028182623 556316709 /nfs/dbraw/zinc/31/67/09/556316709.db2.gz QBAQRZPYIDMPHR-MXAYSNPKSA-N 0 0 478.375 7.472 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Cl)cc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182606 556316727 /nfs/dbraw/zinc/31/67/27/556316727.db2.gz PYQIXBXCGZNFLM-ZMFRSBBQSA-N 0 0 473.956 6.827 50 30 JKEARN COc1ccc(/N=C2/NC(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)S2)cc1 ZINC000018255105 556316849 /nfs/dbraw/zinc/31/68/49/556316849.db2.gz FMLYPOHPKUYTOF-UYRXBGFRSA-N 0 0 454.349 5.140 50 30 JKEARN N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(F)cc2)NC1=O ZINC000018254951 556316887 /nfs/dbraw/zinc/31/68/87/556316887.db2.gz AEECWLUFPDFUIZ-CVKSISIWSA-N 0 0 479.536 6.321 50 30 JKEARN Cc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000018255044 556316953 /nfs/dbraw/zinc/31/69/53/556316953.db2.gz CJSIALXWDZMCRZ-JJFYIABZSA-N 0 0 453.970 6.395 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000018265169 556317563 /nfs/dbraw/zinc/31/75/63/556317563.db2.gz XJACCUPVJPUKKL-USFSGSQCSA-N 0 0 451.375 5.503 50 30 JKEARN C=CCn1c(Sc2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)nnc1-c1ccccc1 ZINC000018276784 556318384 /nfs/dbraw/zinc/31/83/84/556318384.db2.gz IHQPVAPWJMDHRJ-UHFFFAOYSA-N 0 0 481.537 5.699 50 30 JKEARN O=C(c1cccs1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1cccs1 ZINC000018283388 556318658 /nfs/dbraw/zinc/31/86/58/556318658.db2.gz WVUWJNXSRREKBS-XHCCPWGMSA-N 0 0 482.630 7.024 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2)cc1OC ZINC000018283419 556318667 /nfs/dbraw/zinc/31/86/67/556318667.db2.gz RAFBYHAWWPKEAX-DNOBIOAJSA-N 0 0 460.961 6.337 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc(F)c1 ZINC000018285729 556318958 /nfs/dbraw/zinc/31/89/58/556318958.db2.gz LENIVARWUAXXJP-NDEPHWFRSA-N 0 0 454.545 6.211 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc(F)c1 ZINC000018285725 556318967 /nfs/dbraw/zinc/31/89/67/556318967.db2.gz LENIVARWUAXXJP-MUUNZHRXSA-N 0 0 454.545 6.211 50 30 JKEARN COc1ccc(/C=N/c2cccc3c(/N=C/c4ccc(OC)c(OC)c4)cccc23)cc1OC ZINC000018324920 556319570 /nfs/dbraw/zinc/31/95/70/556319570.db2.gz ZXAZGGLIUPNLBU-YAGSLNJISA-N 0 0 454.526 6.375 50 30 JKEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000013114643 556320063 /nfs/dbraw/zinc/32/00/63/556320063.db2.gz COBMUGTTXMIAQY-OAQYLSRUSA-N 0 0 475.643 5.472 50 30 JKEARN Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)Nc3ccc(CC#N)cc3)o2)cc1 ZINC000018754150 556323795 /nfs/dbraw/zinc/32/37/95/556323795.db2.gz DEOHOPYLDVQBPK-UHFFFAOYSA-N 0 0 451.482 5.179 50 30 JKEARN CC1(C)Cc2c(C#N)c(SC(c3ccccc3)c3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000019118230 556331310 /nfs/dbraw/zinc/33/13/10/556331310.db2.gz QRANRPIBCLMDFI-UHFFFAOYSA-N 0 0 471.626 5.523 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019229223 556336445 /nfs/dbraw/zinc/33/64/45/556336445.db2.gz OKQYIZXNWJOKSH-OAQYLSRUSA-N 0 0 458.396 5.539 50 30 JKEARN Cc1nn(-c2ccccn2)c2c1[C@H](c1ccc(Br)cc1)C1C(=O)c3ccccc3C1=N2 ZINC000013123220 556339402 /nfs/dbraw/zinc/33/94/02/556339402.db2.gz FHXGFDKOPQHFKH-NRFANRHFSA-N 0 0 469.342 5.503 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019314442 556340103 /nfs/dbraw/zinc/34/01/03/556340103.db2.gz IMOOXXOVQNUCCD-SANMLTNESA-N 0 0 459.586 5.821 50 30 JKEARN CN(CC(=O)Nc1nc(-c2c[nH]c3ccccc32)cs1)CC(=O)Nc1ccccc1C(F)(F)F ZINC000028735088 556340606 /nfs/dbraw/zinc/34/06/06/556340606.db2.gz BWQVQRSFPMCUNV-UHFFFAOYSA-N 0 0 487.507 5.469 50 30 JKEARN Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 ZINC000013128942 556349937 /nfs/dbraw/zinc/34/99/37/556349937.db2.gz ZNPHSLHLRCLVOA-RUZDIDTESA-N 0 0 452.627 6.767 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000019535919 556353060 /nfs/dbraw/zinc/35/30/60/556353060.db2.gz NTHOJDDTSHWATM-OAQYLSRUSA-N 0 0 490.394 5.007 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000019536520 556353362 /nfs/dbraw/zinc/35/33/62/556353362.db2.gz XUSAQWKDPHUCPD-RUZDIDTESA-N 0 0 491.584 5.060 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(Cl)cc3)C2)c1 ZINC000013131923 556358107 /nfs/dbraw/zinc/35/81/07/556358107.db2.gz KUWUYCRBXSUNMO-VBKZILBWSA-N 0 0 474.870 5.375 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019638078 556358999 /nfs/dbraw/zinc/35/89/99/556358999.db2.gz ZJPXZRHEHAKHHX-NRFANRHFSA-N 0 0 458.396 5.539 50 30 JKEARN CC1=C(C(=O)c2ccccc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)NC(=S)N1 ZINC000013133534 556359611 /nfs/dbraw/zinc/35/96/11/556359611.db2.gz DYYDPSPVXICAAE-RUZDIDTESA-N 0 0 485.012 5.868 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000019707243 556361045 /nfs/dbraw/zinc/36/10/45/556361045.db2.gz YAYPPIYISMBUEP-UHFFFAOYSA-N 0 0 488.367 5.947 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000019708005 556361485 /nfs/dbraw/zinc/36/14/85/556361485.db2.gz FSZUMCNOWQLKFJ-UHFFFAOYSA-N 0 0 495.579 5.233 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019760441 556366314 /nfs/dbraw/zinc/36/63/14/556366314.db2.gz XPVGLNWTMINTRB-LXFBAYGMSA-N 0 0 494.547 5.700 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000019761572 556366789 /nfs/dbraw/zinc/36/67/89/556366789.db2.gz RYCXKTQRCATCCL-AMBFMVRQSA-N 0 0 484.423 6.697 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1 ZINC000019761582 556366791 /nfs/dbraw/zinc/36/67/91/556366791.db2.gz AMYWHFYWSGWPSB-UUOWRZLLSA-N 0 0 451.950 5.273 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC(C)C ZINC000019761363 556366811 /nfs/dbraw/zinc/36/68/11/556366811.db2.gz FGRPUMPYWFJMLK-CCLHPLFOSA-N 0 0 475.585 5.407 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019762206 556367077 /nfs/dbraw/zinc/36/70/77/556367077.db2.gz HGNDQIPXSAHXRX-KOSHJBKYSA-N 0 0 480.948 5.561 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019761600 556367097 /nfs/dbraw/zinc/36/70/97/556367097.db2.gz DYYZYOYJLJNELC-GIGWZHCTSA-N 0 0 479.576 5.540 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000019770160 556367466 /nfs/dbraw/zinc/36/74/66/556367466.db2.gz MGIWMBVAJDGKFO-CJAUYULYSA-N 0 0 481.976 5.367 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000019770324 556367687 /nfs/dbraw/zinc/36/76/87/556367687.db2.gz JDUFVDKZZUVZIG-RUZDIDTESA-N 0 0 461.558 5.051 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC ZINC000019770193 556367711 /nfs/dbraw/zinc/36/77/11/556367711.db2.gz BELUHBIMHWJRBB-CJAUYULYSA-N 0 0 496.003 5.670 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC ZINC000019770191 556367797 /nfs/dbraw/zinc/36/77/97/556367797.db2.gz BELUHBIMHWJRBB-BVZFJXPGSA-N 0 0 496.003 5.670 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019770163 556367806 /nfs/dbraw/zinc/36/78/06/556367806.db2.gz UJNVOARVEZIRFW-FYBSXPHGSA-N 0 0 492.619 5.858 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019770361 556367810 /nfs/dbraw/zinc/36/78/10/556367810.db2.gz PRLZQYKXFUCSOS-PIKZIKFNSA-N 0 0 484.983 5.840 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000019771105 556368420 /nfs/dbraw/zinc/36/84/20/556368420.db2.gz LURUBBCVGYXTGV-BXKMTCNYSA-N 0 0 481.976 5.282 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772364 556368724 /nfs/dbraw/zinc/36/87/24/556368724.db2.gz YOIFMLFYOVWMCB-BTYIYWSLSA-N 0 0 463.496 5.032 50 30 biogenic JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772362 556368747 /nfs/dbraw/zinc/36/87/47/556368747.db2.gz YOIFMLFYOVWMCB-QVKFZJNVSA-N 0 0 463.496 5.032 50 30 biogenic JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000019771470 556368766 /nfs/dbraw/zinc/36/87/66/556368766.db2.gz JKKBXKAROXUOPZ-NSYGIPOTSA-N 0 0 481.976 5.282 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000019799002 556376092 /nfs/dbraw/zinc/37/60/92/556376092.db2.gz DAHADZRPPHWWRU-MWTRTKDXSA-N 0 0 472.368 5.537 50 30 JKEARN O=C(N/C(=N/c1cn(-c2ccccc2)cn1)c1ccc(Cl)cc1Cl)c1ccccc1[N+](=O)[O-] ZINC000019798989 556376156 /nfs/dbraw/zinc/37/61/56/556376156.db2.gz AYNMGEFTFFOAGL-UHFFFAOYSA-N 0 0 480.311 5.596 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1 ZINC000019798809 556376225 /nfs/dbraw/zinc/37/62/25/556376225.db2.gz XVJWGPSPKVQMIV-BCHFMIIMSA-N 0 0 461.558 5.017 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000019798667 556376237 /nfs/dbraw/zinc/37/62/37/556376237.db2.gz AHZWYDUEOASUBI-NYHFZMIOSA-N 0 0 476.787 6.181 50 30 JKEARN CCOc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)NC2=O)cc1 ZINC000019800253 556377333 /nfs/dbraw/zinc/37/73/33/556377333.db2.gz DRQPSVORTBONLQ-PXGAOIJESA-N 0 0 487.503 5.528 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(Cl)c1 ZINC000019804581 556378575 /nfs/dbraw/zinc/37/85/75/556378575.db2.gz NZJAMLXPJBWZSO-XMMPIXPASA-N 0 0 489.930 5.800 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000019804604 556378659 /nfs/dbraw/zinc/37/86/59/556378659.db2.gz YFSFBFLAURUIMF-DEOSSOPVSA-N 0 0 489.930 5.800 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(F)c2)c(Cl)c1 ZINC000019804602 556378733 /nfs/dbraw/zinc/37/87/33/556378733.db2.gz YFSFBFLAURUIMF-XMMPIXPASA-N 0 0 489.930 5.800 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000019804971 556379074 /nfs/dbraw/zinc/37/90/74/556379074.db2.gz GIERQWPCPRRVJW-CCLHPLFOSA-N 0 0 453.538 5.383 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019805147 556379119 /nfs/dbraw/zinc/37/91/19/556379119.db2.gz XHZGCUAQEHBTLU-FIPFOOKPSA-N 0 0 494.547 5.700 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000019805425 556379461 /nfs/dbraw/zinc/37/94/61/556379461.db2.gz POBPEYKRVDDYQW-PIKZIKFNSA-N 0 0 487.596 5.638 50 30 JKEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cc(F)ccc2OC)CC1 ZINC000019808763 556379802 /nfs/dbraw/zinc/37/98/02/556379802.db2.gz VLLKNHZIPMKURR-UHFFFAOYSA-N 0 0 485.607 5.480 50 30 JKEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(OC)c(F)c2)CC1 ZINC000019809108 556380278 /nfs/dbraw/zinc/38/02/78/556380278.db2.gz RBJGPKZQNHKFJO-UHFFFAOYSA-N 0 0 485.607 5.480 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(CCCC)cc1 ZINC000019811633 556382414 /nfs/dbraw/zinc/38/24/14/556382414.db2.gz VXNVERIZQSHFMT-UHFFFAOYSA-N 0 0 471.026 5.770 50 30 JKEARN N#Cc1c(N)nc2c(sc(Nc3ccccc3)c2C(=O)Nc2ccccc2Cl)c1-c1ccccc1 ZINC000019814206 556382837 /nfs/dbraw/zinc/38/28/37/556382837.db2.gz RAPDNPRTVRLJSX-UHFFFAOYSA-N 0 0 495.995 7.066 50 30 JKEARN CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1 ZINC000019820355 556389639 /nfs/dbraw/zinc/38/96/39/556389639.db2.gz SQJSTSDQVJCJNX-UHFFFAOYSA-N 0 0 457.647 5.357 50 30 JKEARN CSc1nc(Nc2ccc(N3CCC(C)CC3)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000019820578 556390318 /nfs/dbraw/zinc/39/03/18/556390318.db2.gz JTIOXPCNWDLPJQ-UHFFFAOYSA-N 0 0 450.011 6.370 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000019827825 556397353 /nfs/dbraw/zinc/39/73/53/556397353.db2.gz NLURSVNUYPGBDT-UUOWRZLLSA-N 0 0 451.950 5.273 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC(F)(F)F)cc1 ZINC000019831294 556398332 /nfs/dbraw/zinc/39/83/32/556398332.db2.gz UKZIHELSCDNITF-VLIAUNLRSA-N 0 0 463.477 5.181 50 30 JKEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)[C@@H](Sc1ccccc1)c1ccccc1 ZINC000031796406 556404712 /nfs/dbraw/zinc/40/47/12/556404712.db2.gz ZJRQXXOXGPKHGQ-VWLOTQADSA-N 0 0 485.588 5.048 50 30 JKEARN CCOc1ccc2cc(C=NNc3nc4ccc(Cl)cc4c(-c4ccccc4)n3)c(=O)[nH]c2c1 ZINC000031830383 556408522 /nfs/dbraw/zinc/40/85/22/556408522.db2.gz DKJYCHLPKWHBCR-MBTHVWNTSA-N 0 0 469.932 5.636 50 30 JKEARN CCC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000031892864 556409277 /nfs/dbraw/zinc/40/92/77/556409277.db2.gz WZMLRHOGDCCBTN-BVCNIUJDSA-N 0 0 474.424 5.400 50 30 JKEARN COc1ccc(Br)cc1/C=N/N=C1/SCC(=O)N1Cc1cccc2ccccc21 ZINC000031885679 556409283 /nfs/dbraw/zinc/40/92/83/556409283.db2.gz FNJSEMYFEHWMBC-OGADNQTASA-N 0 0 468.376 5.076 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cc2ccccc2o1 ZINC000032579374 556446832 /nfs/dbraw/zinc/44/68/32/556446832.db2.gz WSMGNHRHXRTJEV-UHFFFAOYSA-N 0 0 477.571 5.226 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(-c4ccccc4)nn(C)c3C(=O)N2Cc2ccco2)cc1OCC ZINC000032593614 556447869 /nfs/dbraw/zinc/44/78/69/556447869.db2.gz PZRDBYFQWZENNV-AREMUKBSSA-N 0 0 469.541 5.389 50 30 JKEARN N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CCC(Cc2ccccc2)CC1 ZINC000032594176 556448547 /nfs/dbraw/zinc/44/85/47/556448547.db2.gz MAVYDXCCNIWXBD-UHFFFAOYSA-N 0 0 483.999 6.905 50 30 JKEARN COc1ccc(CCNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)cc1OC ZINC000032594147 556448586 /nfs/dbraw/zinc/44/85/86/556448586.db2.gz AUFZAEPEZJYBIC-UHFFFAOYSA-N 0 0 489.959 6.117 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3cccc(Cl)c3)sc2NC(=O)Cc2ccccc2)cc1 ZINC000032654875 556465930 /nfs/dbraw/zinc/46/59/30/556465930.db2.gz MUYVBHDBYFCJLL-YUMHPJSZSA-N 0 0 460.990 6.399 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)CSc1c(Cl)cccc1Cl ZINC000032670188 556467875 /nfs/dbraw/zinc/46/78/75/556467875.db2.gz YPUXCXBRZCSFRL-ODLFYWEKSA-N 0 0 450.387 5.509 50 30 JKEARN Cc1ccc(C(=O)O/C(=C(/Sc2ccccc2[N+](=O)[O-])C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000032689336 556470759 /nfs/dbraw/zinc/47/07/59/556470759.db2.gz ZUIQQJYPHQRZRB-BYYHNAKLSA-N 0 0 495.556 7.104 50 30 JKEARN Cc1cc(Br)c(NC(=O)CSc2nc(C3CC3)nc(C)c2C#N)c(Br)c1 ZINC000032770775 556490054 /nfs/dbraw/zinc/49/00/54/556490054.db2.gz ONEUODAVXJWPAK-UHFFFAOYSA-N 0 0 496.228 5.098 50 30 JKEARN CCOc1ccccc1Nc1nnc(SCc2cc(=O)n3c4ccccc4[nH]c3c2C#N)s1 ZINC000032818840 556503539 /nfs/dbraw/zinc/50/35/39/556503539.db2.gz SFJBGUXVMTVTIR-OAHLLOKOSA-N 0 0 474.571 5.010 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl ZINC000032911258 556535998 /nfs/dbraw/zinc/53/59/98/556535998.db2.gz WEKRAOQYVXOELO-JYRVWZFOSA-N 0 0 474.171 5.733 50 30 JKEARN C=CCn1cc(-c2c3cc(F)ccc3oc2C(=O)Nc2cc(Cl)ccc2C)cc(C#N)c1=O ZINC000032913480 556537968 /nfs/dbraw/zinc/53/79/68/556537968.db2.gz KLYSRNRRDTUGHX-UHFFFAOYSA-N 0 0 461.880 5.672 50 30 JKEARN Cc1c(NC(=O)c2oc3ccc(F)cc3c2-c2cc(C#N)c(=O)n(C(C)C)c2)cccc1[N+](=O)[O-] ZINC000032913483 556538108 /nfs/dbraw/zinc/53/81/08/556538108.db2.gz WXWNQCKSZUEYJQ-UHFFFAOYSA-N 0 0 474.448 5.322 50 30 JKEARN COCCCn1cc(-c2c3ccccc3oc2C(=O)Nc2ccc(F)cc2Cl)cc(C#N)c1=O ZINC000032913473 556538112 /nfs/dbraw/zinc/53/81/12/556538112.db2.gz HMJXIOAZQYUIMF-UHFFFAOYSA-N 0 0 479.895 5.214 50 30 JKEARN Cc1ccc(C(=O)Nc2ccc(Oc3ccc(CC#N)cc3)nc2)cc1NC(=O)c1ccco1 ZINC000032915456 556538977 /nfs/dbraw/zinc/53/89/77/556538977.db2.gz RPRPQGXOSRGWKG-UHFFFAOYSA-N 0 0 452.470 5.346 50 30 JKEARN COc1cc(OC)c(/C=C2\S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)cc1Br ZINC000032931783 556546910 /nfs/dbraw/zinc/54/69/10/556546910.db2.gz ZHZCZUBIMJAPIJ-LGHZWSLZSA-N 0 0 487.419 6.013 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)cc(C)c2)cc1OC ZINC000032943069 556553303 /nfs/dbraw/zinc/55/33/03/556553303.db2.gz HHDPQUZUTNNSHH-UHFFFAOYSA-N 0 0 470.573 5.243 50 30 biogenic JKEARN Cc1ccccc1NC(=NC(=O)c1ccccc1Br)NCCc1c[nH]c2ccccc12 ZINC000032943048 556553335 /nfs/dbraw/zinc/55/33/35/556553335.db2.gz RKUULKOHTKLZKF-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN Cc1ccc(C)n1-c1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2)cc1 ZINC000032943171 556553845 /nfs/dbraw/zinc/55/38/45/556553845.db2.gz HJWQKBAJXQDRJR-UHFFFAOYSA-N 0 0 489.623 6.324 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(F)cc1)c1cccc(Br)c1 ZINC000032943164 556554005 /nfs/dbraw/zinc/55/40/05/556554005.db2.gz XFEFAOYEJLLIMB-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1Cl)NCCc1c[nH]c2ccccc12 ZINC000032943253 556554165 /nfs/dbraw/zinc/55/41/65/556554165.db2.gz JZCGIEOMCNISPQ-UHFFFAOYSA-N 0 0 465.384 6.224 50 30 JKEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Cl)cc2C)cc1F ZINC000032943221 556554174 /nfs/dbraw/zinc/55/41/74/556554174.db2.gz KWQQKLKAEBZSQP-UHFFFAOYSA-N 0 0 462.956 6.018 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943295 556554374 /nfs/dbraw/zinc/55/43/74/556554374.db2.gz JXUHFEIKSHJUPX-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(F)c(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943301 556554394 /nfs/dbraw/zinc/55/43/94/556554394.db2.gz RNOJBUBCCGHTQP-UHFFFAOYSA-N 0 0 499.373 6.063 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(N(C)C)c1)NCCc1c[nH]c2ccccc12 ZINC000032943287 556554452 /nfs/dbraw/zinc/55/44/52/556554452.db2.gz IOFPVKDTKSYUBJ-UHFFFAOYSA-N 0 0 490.007 5.337 50 30 JKEARN Cc1ccc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943348 556554774 /nfs/dbraw/zinc/55/47/74/556554774.db2.gz BARUEAZMPISGOR-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(Cl)c2C)cc1 ZINC000032943320 556554785 /nfs/dbraw/zinc/55/47/85/556554785.db2.gz UDOQFXZQJRLBKL-UHFFFAOYSA-N 0 0 474.992 5.969 50 30 JKEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(Cl)c2C)cc1F ZINC000032943324 556554796 /nfs/dbraw/zinc/55/47/96/556554796.db2.gz XTUUTZLLZJKHLT-UHFFFAOYSA-N 0 0 462.956 6.018 50 30 JKEARN CC(=O)Nc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2C)cc1 ZINC000032943456 556555053 /nfs/dbraw/zinc/55/50/53/556555053.db2.gz SBMJRYALNPDBID-UHFFFAOYSA-N 0 0 467.573 5.184 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000032943410 556555068 /nfs/dbraw/zinc/55/50/68/556555068.db2.gz LPBXRHISFGGIRS-UHFFFAOYSA-N 0 0 476.964 5.279 50 30 JKEARN COc1cc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c[nH]c3ccccc23)cc(OC)c1 ZINC000032943476 556555374 /nfs/dbraw/zinc/55/53/74/556555374.db2.gz NWNCEZDSUWWJJG-UHFFFAOYSA-N 0 0 476.964 5.279 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2cccc(Br)c2)N2CCN(c3ccccc3)CC2)c1 ZINC000032946249 556560790 /nfs/dbraw/zinc/56/07/90/556560790.db2.gz KBPFDWVNLWULLZ-UHFFFAOYSA-N 0 0 491.433 5.442 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(F)cc2)N2CCN(c3cc(C)ccc3C)CC2)c1 ZINC000032946257 556560923 /nfs/dbraw/zinc/56/09/23/556560923.db2.gz GKBJHUKBZKPCSR-UHFFFAOYSA-N 0 0 458.581 5.435 50 30 JKEARN C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000032957725 556571160 /nfs/dbraw/zinc/57/11/60/556571160.db2.gz YIKLGGKYGICCCN-MSOLQXFVSA-N 0 0 497.624 5.224 50 30 JKEARN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 ZINC000239338848 560040593 /nfs/dbraw/zinc/04/05/93/560040593.db2.gz LHVOTBCQBLBMAB-CWVTYMNVSA-N 0 0 482.705 6.709 50 30 biogenic,in-vitro JKEARN CCCCS(=O)(=O)C[C@H](O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000008589847 562942419 /nfs/dbraw/zinc/94/24/19/562942419.db2.gz BOUJVFZWZPSKRE-JOCHJYFZSA-N 0 0 480.655 5.264 50 30 JKEARN CCCC[S@@](=O)C[C@H](O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000008589851 562942448 /nfs/dbraw/zinc/94/24/48/562942448.db2.gz YMBOMXDJQKIYJD-PPGPUPIYSA-N 0 0 480.655 5.298 50 30 JKEARN Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1 ZINC000008683109 562951684 /nfs/dbraw/zinc/95/16/84/562951684.db2.gz ATCSREXWLVRFDT-UHFFFAOYSA-N 0 0 468.629 5.093 50 30 JKEARN CC[C@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1C1CCCCC1)N(C)C ZINC000008685141 562952291 /nfs/dbraw/zinc/95/22/91/562952291.db2.gz LLHYUECVYJJZJW-LJQANCHMSA-N 0 0 461.035 5.052 50 30 JKEARN N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCCCC2)cc1 ZINC000008687966 562953586 /nfs/dbraw/zinc/95/35/86/562953586.db2.gz YQMFTBGZOULHIX-UHFFFAOYSA-N 0 0 495.004 5.255 50 30 aggregator JKEARN CCCCCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc21 ZINC000036126963 563122616 /nfs/dbraw/zinc/12/26/16/563122616.db2.gz DBWILLAXKDUAPA-UHFFFAOYSA-N 0 0 469.025 6.319 50 30 in-vitro JKEARN CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165359 563137014 /nfs/dbraw/zinc/13/70/14/563137014.db2.gz PYVRVRFVLRNJLY-MZMPXXGTSA-N 0 0 479.595 5.020 50 30 endogenous,in-man JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCOC)cc1OCC ZINC000008384131 569589239 /nfs/dbraw/zinc/58/92/39/569589239.db2.gz QMURDXFSQWHXLY-XMMPIXPASA-N 0 0 485.552 5.018 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000008384179 569589245 /nfs/dbraw/zinc/58/92/45/569589245.db2.gz HZBVNKWRVLKRTI-AREMUKBSSA-N 0 0 484.552 5.214 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000008384272 569589354 /nfs/dbraw/zinc/58/93/54/569589354.db2.gz LGOHRKLULCIDJQ-XMMPIXPASA-N 0 0 459.498 5.022 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000008384281 569589382 /nfs/dbraw/zinc/58/93/82/569589382.db2.gz NEDNRMWRERWDJE-AREMUKBSSA-N 0 0 469.537 5.429 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OCc3ccccc3)c2)cc1 ZINC000008384204 569589392 /nfs/dbraw/zinc/58/93/92/569589392.db2.gz YTVBFSFYSWAKMW-NDEPHWFRSA-N 0 0 490.559 5.748 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000008430612 569589414 /nfs/dbraw/zinc/58/94/14/569589414.db2.gz OCQMKFXHMRZTPR-IPBJYNAHSA-N 0 0 482.624 7.197 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\c2cc(Cl)cc(OC)c2O)C(=O)N1c1ccccc1CC ZINC000008430643 569589490 /nfs/dbraw/zinc/58/94/90/569589490.db2.gz UNPUFMNZAUGNNX-GDXYPYGWSA-N 0 0 493.028 6.988 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000008430616 569589496 /nfs/dbraw/zinc/58/94/96/569589496.db2.gz OCQMKFXHMRZTPR-GTYOFVGBSA-N 0 0 482.624 7.197 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000008438777 569589666 /nfs/dbraw/zinc/58/96/66/569589666.db2.gz XQOSCPHVEBIVBK-VWLOTQADSA-N 0 0 486.955 5.651 50 30 JKEARN CCOc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008439446 569589828 /nfs/dbraw/zinc/58/98/28/569589828.db2.gz YJMSCFMJTDKZGT-AREMUKBSSA-N 0 0 475.585 5.312 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000008440586 569589986 /nfs/dbraw/zinc/58/99/86/569589986.db2.gz UGXVLZAYNHZDIN-UHFFFAOYSA-N 0 0 471.504 6.077 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000008440554 569590049 /nfs/dbraw/zinc/59/00/49/569590049.db2.gz QVQRKNPQRLWUMP-IDISGSTGSA-N 0 0 475.585 5.409 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)cc3)[C@H]2c2ccc(C)cc2)cc1C ZINC000008440526 569590086 /nfs/dbraw/zinc/59/00/86/569590086.db2.gz HEYOGYIAHJZSNG-MHZLTWQESA-N 0 0 485.580 5.532 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C)cc1 ZINC000008440734 569590195 /nfs/dbraw/zinc/59/01/95/569590195.db2.gz DSMLUTBGVOHHBV-NBGIEHNGSA-N 0 0 465.977 5.200 50 30 JKEARN COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)c1 ZINC000008441141 569590227 /nfs/dbraw/zinc/59/02/27/569590227.db2.gz JMXGLYUKHRNMJS-UHFFFAOYSA-N 0 0 495.604 6.344 50 30 JKEARN CCc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000008441309 569590248 /nfs/dbraw/zinc/59/02/48/569590248.db2.gz DWXIZQXXPBHODC-UHFFFAOYSA-N 0 0 463.606 6.889 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)ccc3C)c2C#N)cc1 ZINC000008441117 569590249 /nfs/dbraw/zinc/59/02/49/569590249.db2.gz XHQYERVIMZAYQN-UHFFFAOYSA-N 0 0 463.606 6.943 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441683 569590380 /nfs/dbraw/zinc/59/03/80/569590380.db2.gz IWDMQIXXZKQUFF-VWLOTQADSA-N 0 0 494.572 6.751 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000008441384 569590415 /nfs/dbraw/zinc/59/04/15/569590415.db2.gz MDXPDPUNECYWGD-AREMUKBSSA-N 0 0 475.585 5.360 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2c(OC)cccc2OC)c(C)cc1C ZINC000008441844 569590417 /nfs/dbraw/zinc/59/04/17/569590417.db2.gz GVMGHAOMHUSZKP-AREMUKBSSA-N 0 0 491.584 5.041 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CCC3)cc1 ZINC000008445086 569590522 /nfs/dbraw/zinc/59/05/22/569590522.db2.gz DJOOGCSJMPZRTB-LJAQVGFWSA-N 0 0 465.597 6.350 50 30 JKEARN CN(C)N1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)S/C1=N\c1ccccc1 ZINC000008450481 569590828 /nfs/dbraw/zinc/59/08/28/569590828.db2.gz FCUHQHYFYRFSKN-DSTPSKMHSA-N 0 0 482.609 5.801 50 30 JKEARN CCOC(=O)Cn1c(C)c(/C=C2\S/C(=N/c3cccc(SC)c3)N(C)C2=O)c2ccccc21 ZINC000008450541 569590836 /nfs/dbraw/zinc/59/08/36/569590836.db2.gz RXOGHWPOQOVVIB-AMQQTSRNSA-N 0 0 479.627 5.469 50 30 JKEARN Cc1ccc(C)c(/N=C2\S/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)N2C)c1 ZINC000008450517 569590840 /nfs/dbraw/zinc/59/08/40/569590840.db2.gz CJIKSMZTANGKOK-KTEIQTLMSA-N 0 0 476.605 6.412 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3ccco3)c2c1=O ZINC000008668690 569592856 /nfs/dbraw/zinc/59/28/56/569592856.db2.gz GQGZREKXCSZHKE-OAHLLOKOSA-N 0 0 479.583 5.226 50 30 JKEARN COc1ccc(-c2csc(N=NC(CC(=O)c3ccc(Cl)cc3)C(F)(F)F)n2)cc1 ZINC000008694810 569593283 /nfs/dbraw/zinc/59/32/83/569593283.db2.gz QYYJRJIMDRSBRG-ITYLOYPMSA-N 0 0 453.873 6.075 50 30 JKEARN CCN(CC)c1nc(N=NCc2ccc(Cl)cc2Cl)nc(Nc2cc(C)ccc2C)n1 ZINC000008701707 569593635 /nfs/dbraw/zinc/59/36/35/569593635.db2.gz SESIXIFSPYUDHN-DHRITJCHSA-N 0 0 458.397 5.831 50 30 JKEARN C=CCOc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OCC ZINC000008695538 569593671 /nfs/dbraw/zinc/59/36/71/569593671.db2.gz PFEAJFMOZCHWMK-ZXVVBBHZSA-N 0 0 473.581 5.015 50 30 JKEARN CN(C)c1ccc([C@H]2C(C(=O)c3cccc4cc5ccccc5cc43)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000008701197 569593703 /nfs/dbraw/zinc/59/37/03/569593703.db2.gz APIWUTFROFZSSW-PMERELPUSA-N 0 0 498.582 6.842 50 30 JKEARN CC(=CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(C)c2)n1)Cc1ccccc1 ZINC000008702680 569593837 /nfs/dbraw/zinc/59/38/37/569593837.db2.gz RUAJYGLXLIIOSS-VBSJGTJKSA-N 0 0 494.559 6.385 50 30 JKEARN CCOc1nc2sc3c(ncnc3SCC(=O)Nc3ccccc3)c2c(-c2ccccc2)c1C#N ZINC000008705192 569594033 /nfs/dbraw/zinc/59/40/33/569594033.db2.gz STFGZALIARANPR-UHFFFAOYSA-N 0 0 497.605 5.908 50 30 JKEARN O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 ZINC000057095720 569594419 /nfs/dbraw/zinc/59/44/19/569594419.db2.gz YXFWFCBXXAZQNH-FSRJSHLRSA-N 0 0 477.530 6.085 50 30 JKEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)c1C#N ZINC000057273952 569595560 /nfs/dbraw/zinc/59/55/60/569595560.db2.gz VOHMEQXQXXXFLZ-KRWDZBQOSA-N 0 0 463.632 5.328 50 30 JKEARN C=CCC(O)(CC=C)[C@@H](CCSC)NC(=S)NC(=O)c1sc2ccccc2c1Cl ZINC000008722781 569598992 /nfs/dbraw/zinc/59/89/92/569598992.db2.gz NILQAGJVVHZKTH-MRXNPFEDSA-N 0 0 469.097 5.164 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008726844 569600964 /nfs/dbraw/zinc/60/09/64/569600964.db2.gz HLURBQZTKZAFSY-AUUYWEPGSA-N 0 0 486.391 5.103 50 30 JKEARN C=CCn1c(COc2cccc(C)c2)nnc1SCc1nnc(-c2cc(C)c(CC)s2)o1 ZINC000008728104 569601286 /nfs/dbraw/zinc/60/12/86/569601286.db2.gz VUUFIVKEYYYWIF-UHFFFAOYSA-N 0 0 467.620 5.626 50 30 JKEARN CCOC(=O)c1sc2nccc(OC)c2c1NC=NOCc1c(Cl)cccc1Cl ZINC000008733626 569601652 /nfs/dbraw/zinc/60/16/52/569601652.db2.gz UQKTZGGTZMZEGT-UHFFFAOYSA-N 0 0 454.335 5.360 50 30 JKEARN N#Cc1c(N)c(C(=O)c2ccccc2)n(-c2ccccc2)c1CN1CCC(Cc2ccccc2)CC1 ZINC000008733436 569601663 /nfs/dbraw/zinc/60/16/63/569601663.db2.gz MGUNGCNXKWZQEN-UHFFFAOYSA-N 0 0 474.608 5.617 50 30 JKEARN CC[C@@H](C)Sc1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C(F)(F)F)c1 ZINC000058157630 569602084 /nfs/dbraw/zinc/60/20/84/569602084.db2.gz RWJAISWKAIIUJC-OAHLLOKOSA-N 0 0 462.541 5.718 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(SC)c2)c1C ZINC000032971651 569603780 /nfs/dbraw/zinc/60/37/80/569603780.db2.gz KSIIVVMHTNTUDG-UHFFFAOYSA-N 0 0 477.678 5.937 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(C(C)C)cc2)c1C ZINC000032971691 569603892 /nfs/dbraw/zinc/60/38/92/569603892.db2.gz GDNTXHMMBQCAAA-UHFFFAOYSA-N 0 0 452.002 5.695 50 30 JKEARN CCOc1cc(C#N)cc(Br)c1OC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 ZINC000032971912 569603944 /nfs/dbraw/zinc/60/39/44/569603944.db2.gz JRNAECHHLOEKSC-OAQYLSRUSA-N 0 0 493.357 5.186 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2ccc(C(C)C)cc2)c1C ZINC000032972130 569604132 /nfs/dbraw/zinc/60/41/32/569604132.db2.gz KEHAYQDFECCZGP-UHFFFAOYSA-N 0 0 496.453 5.804 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1Br)NCc1c(C)nn(CC)c1C ZINC000032972118 569604166 /nfs/dbraw/zinc/60/41/66/569604166.db2.gz OMQYOOVTQJOCJP-UHFFFAOYSA-N 0 0 498.425 5.079 50 30 JKEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Br)c1)Nc1ccc(C(C)C)cc1 ZINC000032972621 569604312 /nfs/dbraw/zinc/60/43/12/569604312.db2.gz NXHBSDVYHHWHTD-UHFFFAOYSA-N 0 0 482.426 5.321 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Cl)Nc2ccccc2OCC)c(C)n1 ZINC000032972781 569604483 /nfs/dbraw/zinc/60/44/83/569604483.db2.gz JWYCVHAQIIGZHH-UHFFFAOYSA-N 0 0 453.974 5.052 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc(Br)cc2)c(C)n1 ZINC000032972808 569604485 /nfs/dbraw/zinc/60/44/85/569604485.db2.gz WUZFXXPUOMIGFY-UHFFFAOYSA-N 0 0 468.399 5.071 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972837 569604567 /nfs/dbraw/zinc/60/45/67/569604567.db2.gz ORKBZNNDTKBPHN-UHFFFAOYSA-N 0 0 468.001 5.278 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(SC)c2)c(C)n1 ZINC000032972996 569604595 /nfs/dbraw/zinc/60/45/95/569604595.db2.gz QHXGKBPQZXCGLE-UHFFFAOYSA-N 0 0 477.678 6.019 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c(C)nn(CC)c1C ZINC000032973151 569604742 /nfs/dbraw/zinc/60/47/42/569604742.db2.gz WQFXKEXUZWTQCH-UHFFFAOYSA-N 0 0 468.001 5.013 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(Cl)c2C)c1C ZINC000032973212 569604775 /nfs/dbraw/zinc/60/47/75/569604775.db2.gz VPTSRVSCSFELSA-UHFFFAOYSA-N 0 0 466.029 5.539 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(SC)c2)c1C ZINC000032973363 569604832 /nfs/dbraw/zinc/60/48/32/569604832.db2.gz BUKBPSUEIQQADJ-UHFFFAOYSA-N 0 0 463.651 5.299 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cc(C)ccc2OC)c1C ZINC000032973428 569604917 /nfs/dbraw/zinc/60/49/17/569604917.db2.gz JJZBUKGHLAEZOW-UHFFFAOYSA-N 0 0 489.664 5.575 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(F)c(Cl)c2)c1C ZINC000032973400 569604933 /nfs/dbraw/zinc/60/49/33/569604933.db2.gz QHYFYAPNXVUURD-UHFFFAOYSA-N 0 0 473.955 5.200 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cccc(Br)c2)c1C ZINC000032973468 569604937 /nfs/dbraw/zinc/60/49/37/569604937.db2.gz PNRBTJGGABNCGY-UHFFFAOYSA-N 0 0 482.426 5.031 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(F)c(Cl)c2)c1C ZINC000032973396 569604954 /nfs/dbraw/zinc/60/49/54/569604954.db2.gz MIHKSRVOCIABSS-UHFFFAOYSA-N 0 0 469.992 5.370 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(Cl)cc2C)c1C ZINC000032973474 569604969 /nfs/dbraw/zinc/60/49/69/569604969.db2.gz NMOXPTXCIVKJDL-UHFFFAOYSA-N 0 0 472.420 5.576 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1cc(Cl)ccc1C ZINC000032973516 569605074 /nfs/dbraw/zinc/60/50/74/569605074.db2.gz WPHUBCGCMOZSKP-UHFFFAOYSA-N 0 0 458.393 5.093 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1cccc(Cl)c1C ZINC000032973557 569605094 /nfs/dbraw/zinc/60/50/94/569605094.db2.gz QAVBFHRNLLOICX-UHFFFAOYSA-N 0 0 458.393 5.093 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1C ZINC000032973556 569605115 /nfs/dbraw/zinc/60/51/15/569605115.db2.gz XSTILROZVYPEQG-UHFFFAOYSA-N 0 0 458.393 5.093 50 30 JKEARN O=C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000059530783 569606663 /nfs/dbraw/zinc/60/66/63/569606663.db2.gz GBWDCGHITNJYOQ-UHFFFAOYSA-N 0 0 471.323 5.100 50 30 JKEARN CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC ZINC000059660502 569607268 /nfs/dbraw/zinc/60/72/68/569607268.db2.gz QAKXLTNAJLFSQC-UHFFFAOYSA-N 0 0 452.808 10.712 50 30 JKEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1ccccc1 ZINC000059641425 569607358 /nfs/dbraw/zinc/60/73/58/569607358.db2.gz UDHRXPXXTIGSCG-CCVNUDIWSA-N 0 0 464.953 5.485 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1=CN(c2ccc(Cl)c(Cl)c2)c2ccccc2S1(=O)=O ZINC000032984245 569607402 /nfs/dbraw/zinc/60/74/02/569607402.db2.gz NOSLAJQTVUAHCX-UHFFFAOYSA-N 0 0 464.757 6.297 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1=CN(c2cc(Cl)cc(Cl)c2)c2ccccc2S1(=O)=O ZINC000032984246 569607434 /nfs/dbraw/zinc/60/74/34/569607434.db2.gz WECQLLUEQKZONO-UHFFFAOYSA-N 0 0 464.757 6.297 50 30 JKEARN COc1cc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc(OC)c1OC ZINC000032984230 569607437 /nfs/dbraw/zinc/60/74/37/569607437.db2.gz PTJWZXIVRDQEFK-UHFFFAOYSA-N 0 0 485.945 5.016 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984278 569607447 /nfs/dbraw/zinc/60/74/47/569607447.db2.gz AAXNBBZRTSGXCE-UHFFFAOYSA-N 0 0 458.366 6.260 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1=CN(c2cccc(Br)c2)c2cc(F)ccc2S1(=O)=O ZINC000032984404 569607533 /nfs/dbraw/zinc/60/75/33/569607533.db2.gz MPWZOSIRTKYZFE-UHFFFAOYSA-N 0 0 492.753 5.891 50 30 JKEARN CCCCc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984505 569607622 /nfs/dbraw/zinc/60/76/22/569607622.db2.gz CYNSNAYVQRMLOL-UHFFFAOYSA-N 0 0 495.572 5.835 50 30 JKEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccccc3Cl)cc1)=C2 ZINC000062001537 569610186 /nfs/dbraw/zinc/61/01/86/569610186.db2.gz GEOYSJKKZXIKPR-UHFFFAOYSA-N 0 0 476.960 5.321 50 30 biogenic JKEARN CCCC(=O)N1c2ccccc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032997354 569611125 /nfs/dbraw/zinc/61/11/25/569611125.db2.gz WNHLIPKTYHLMCN-DEOSSOPVSA-N 0 0 459.575 5.383 50 30 JKEARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(=O)CC)c1ccc(C)cc1-2 ZINC000032997443 569611240 /nfs/dbraw/zinc/61/12/40/569611240.db2.gz CQGXEJYTGSNGRP-DEOSSOPVSA-N 0 0 459.575 5.445 50 30 JKEARN CCCC(=O)N1c2ccc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032997533 569611366 /nfs/dbraw/zinc/61/13/66/569611366.db2.gz LOVBMVUIISGINK-RUZDIDTESA-N 0 0 473.602 5.691 50 30 JKEARN CCCCSc1nnc2c(n1)O[C@H](c1ccc(C#N)cc1)N(C(C)=O)c1c(C)cc(C)cc1-2 ZINC000032997618 569611560 /nfs/dbraw/zinc/61/15/60/569611560.db2.gz YZWSMTRKDXGRDL-XMMPIXPASA-N 0 0 459.575 5.363 50 30 JKEARN CC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccccc1C#N ZINC000032997733 569611707 /nfs/dbraw/zinc/61/17/07/569611707.db2.gz GVISIZGHAOMXTH-DEOSSOPVSA-N 0 0 459.575 5.219 50 30 JKEARN CCCC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032997960 569611901 /nfs/dbraw/zinc/61/19/01/569611901.db2.gz IAZOFPARQCMTOM-AREMUKBSSA-N 0 0 487.629 6.081 50 30 JKEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)[C@@H](C)Oc2ccc(F)cc2Br)c1C#N ZINC000062620979 569613362 /nfs/dbraw/zinc/61/33/62/569613362.db2.gz FTDSRIUSMBIMNG-CQSZACIVSA-N 0 0 476.371 5.394 50 30 JKEARN C=CCc1cccc([C@H]2OC(c3cccc(NC(=O)c4ccc(Cl)cc4)c3)=NN2C(C)=O)c1O ZINC000064567365 569619700 /nfs/dbraw/zinc/61/97/00/569619700.db2.gz KWWPMWGVTCSGHI-AREMUKBSSA-N 0 0 475.932 5.266 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2Cl)ccc1O ZINC000033026406 569621195 /nfs/dbraw/zinc/62/11/95/569621195.db2.gz DKMPHGIKKJLUEJ-WHEQGISXSA-N 0 0 471.340 5.962 50 30 JKEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5C)CC4)o3)o2)cc1C ZINC000033026957 569621399 /nfs/dbraw/zinc/62/13/99/569621399.db2.gz ARKMBDRHNKVVLW-UHFFFAOYSA-N 0 0 496.567 5.273 50 30 JKEARN CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(Cc4cccc(C#N)c4)CC3)nn21 ZINC000064746774 569625744 /nfs/dbraw/zinc/62/57/44/569625744.db2.gz MRQGEDZSPYJWTE-UHFFFAOYSA-N 0 0 489.624 5.001 50 30 JKEARN CCc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)C=C(/C=C\c2ccccn2)CC3(C)C)cc1 ZINC000033497334 569626981 /nfs/dbraw/zinc/62/69/81/569626981.db2.gz CZBLIHUXFSREBV-RAXLEYEMSA-N 0 0 497.620 6.151 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 ZINC000064775561 569627646 /nfs/dbraw/zinc/62/76/46/569627646.db2.gz WGGGNDSDEADQQL-RUZDIDTESA-N 0 0 454.574 5.719 50 30 JKEARN COc1ccc(/C=C2/N=C(SCc3ccccc3C#N)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 ZINC000033541319 569627664 /nfs/dbraw/zinc/62/76/64/569627664.db2.gz XLPDJDUKJAQJGU-YDZHTSKRSA-N 0 0 489.984 5.906 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2cccc(C)c2)cc1 ZINC000064775598 569627750 /nfs/dbraw/zinc/62/77/50/569627750.db2.gz DQFZMQMPRPVEGB-RUZDIDTESA-N 0 0 470.573 5.501 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1sc2ncccc2c1N ZINC000064794655 569629914 /nfs/dbraw/zinc/62/99/14/569629914.db2.gz AIOWBEKXTRZMKJ-UHFFFAOYSA-N 0 0 491.429 5.361 50 30 JKEARN CC[C@@H](C)CN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000033761354 569633954 /nfs/dbraw/zinc/63/39/54/569633954.db2.gz UHGPIZDHHDCABW-OAQYLSRUSA-N 0 0 488.657 6.037 50 30 JKEARN C=CCOc1ccccc1/C=C1\SC(=O)N(CN2CCN(c3ccc(C)c(Cl)c3)CC2)C1=O ZINC000033767191 569634069 /nfs/dbraw/zinc/63/40/69/569634069.db2.gz DAPWUHZACVUKIO-HAHDFKILSA-N 0 0 484.021 5.029 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1 ZINC000033857979 569636433 /nfs/dbraw/zinc/63/64/33/569636433.db2.gz QNRWIFWFNATNGA-BBQFQXQASA-N 0 0 498.648 7.211 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 ZINC000033930633 569637858 /nfs/dbraw/zinc/63/78/58/569637858.db2.gz RXCFHWNLYBTDER-PJIRNLIGSA-N 0 0 493.575 5.546 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000033932447 569638005 /nfs/dbraw/zinc/63/80/05/569638005.db2.gz CTBCVCBQDBCCCY-KNPMLNIMSA-N 0 0 481.614 5.469 50 30 JKEARN CCCCCCCC/C=C\CCCCCCCCOCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000064858369 569639066 /nfs/dbraw/zinc/63/90/66/569639066.db2.gz NPLMVGGTFDUQHL-SEYXRHQNSA-O 0 0 478.675 6.880 50 30 in-vitro JKEARN C=CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cc(C(C)C)ccc2C)SC1=S ZINC000034106980 569639582 /nfs/dbraw/zinc/63/95/82/569639582.db2.gz RUQYZUZTGIHPGM-HZHRSRAPSA-N 0 0 459.640 6.358 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2ccc(Br)cc2)C1 ZINC000064874012 569641242 /nfs/dbraw/zinc/64/12/42/569641242.db2.gz LTEYEISVHXQZDM-QFIPXVFZSA-N 0 0 491.389 5.556 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(C)cc2)cc1 ZINC000064873948 569641246 /nfs/dbraw/zinc/64/12/46/569641246.db2.gz IEENHJVFHDDAEK-VWLOTQADSA-N 0 0 470.573 5.501 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2cccc(Br)c2)C1 ZINC000064874016 569641274 /nfs/dbraw/zinc/64/12/74/569641274.db2.gz NKKADYIDDGRSDZ-QFIPXVFZSA-N 0 0 491.389 5.556 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(C)cc3)cnn21 ZINC000064874028 569641309 /nfs/dbraw/zinc/64/13/09/569641309.db2.gz YKHIVORPHUEEBC-DEOSSOPVSA-N 0 0 456.546 5.111 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(C)cc2)cc1 ZINC000064873950 569641326 /nfs/dbraw/zinc/64/13/26/569641326.db2.gz IEENHJVFHDDAEK-RUZDIDTESA-N 0 0 470.573 5.501 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccccc3)cnn21 ZINC000064874053 569641357 /nfs/dbraw/zinc/64/13/57/569641357.db2.gz HVQWKMROGNXGTK-DEOSSOPVSA-N 0 0 456.546 5.192 50 30 JKEARN C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc3ccccc3c2)C1=O ZINC000034695213 569647425 /nfs/dbraw/zinc/64/74/25/569647425.db2.gz REIGHZYFBQTCDF-HMAPJEAMSA-N 0 0 480.383 6.404 50 30 JKEARN N#Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)C2=O)c1 ZINC000034734257 569653666 /nfs/dbraw/zinc/65/36/66/569653666.db2.gz IPXKMAQCZNAOLI-UHFFFAOYSA-N 0 0 478.474 5.662 50 30 JKEARN C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000065059862 569654993 /nfs/dbraw/zinc/65/49/93/569654993.db2.gz DMFQXDDDDFYHCL-UHFFFAOYSA-N 0 0 491.613 5.638 50 30 JKEARN C=CCN(CC(=O)N1CCCC[C@@H]1c1nc(-c2cccc(Cl)c2)no1)C(=O)[C@H](CC)CCCC ZINC000034792588 569660568 /nfs/dbraw/zinc/66/05/68/569660568.db2.gz WLKIYKAMJCRMIU-DENIHFKCSA-N 0 0 487.044 5.675 50 30 JKEARN C=CCN(CC(=O)N(Cc1sccc1C)Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C ZINC000034863829 569667866 /nfs/dbraw/zinc/66/78/66/569667866.db2.gz ASMMLJZLQUVADX-UHFFFAOYSA-N 0 0 491.613 5.343 50 30 JKEARN Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000034897653 569669692 /nfs/dbraw/zinc/66/96/92/569669692.db2.gz PGRLCKCMBDIDRX-HHHXNRCGSA-N 0 0 469.541 6.917 50 30 JKEARN O=C([O-])c1ccc(NC(NCCc2ccccc2)=[NH+]CCSC23CC4CC(CC(C4)C2)C3)cc1 ZINC000065304883 569671498 /nfs/dbraw/zinc/67/14/98/569671498.db2.gz HYTYKNCCSIWPKG-UHFFFAOYSA-N 0 0 477.674 5.687 50 30 JKEARN CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 ZINC000035057125 569674155 /nfs/dbraw/zinc/67/41/55/569674155.db2.gz WRUJZMBXFRCCIH-LPYMAVHISA-N 0 0 494.403 6.048 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000066437607 569677173 /nfs/dbraw/zinc/67/71/73/569677173.db2.gz UJEOJLUTVDDGLP-UHFFFAOYSA-N 0 0 453.590 5.237 50 30 JKEARN CC(C)(C)C(=O)[C@H]1[C@H](c2cccc(Br)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000035366101 569682660 /nfs/dbraw/zinc/68/26/60/569682660.db2.gz LDQBVVGRMCQWCB-BDTNDASRSA-N 0 0 460.375 5.591 50 30 JKEARN CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21 ZINC000035369329 569682871 /nfs/dbraw/zinc/68/28/71/569682871.db2.gz YURSCSDTKJFHBX-DAMQTCOWSA-N 0 0 497.982 5.545 50 30 JKEARN COC(=O)[C@]1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000035369287 569682889 /nfs/dbraw/zinc/68/28/89/569682889.db2.gz DXHXFEBAQWQEFP-JHXDXHAQSA-N 0 0 483.955 5.155 50 30 JKEARN COc1ccc(CN=Nc2nc3ccc(Br)cc3c(-c3ccccc3)n2)cc1OC ZINC000035374223 569683963 /nfs/dbraw/zinc/68/39/63/569683963.db2.gz CNOKIRURKKQLKN-AFUMVMLFSA-N 0 0 463.335 5.523 50 30 JKEARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575383 569691259 /nfs/dbraw/zinc/69/12/59/569691259.db2.gz NJMOKEMFAOBFHJ-MRVPVSSYSA-N 0 0 484.605 5.871 50 30 JKEARN O=C(Nc1ccc(Br)cc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576073 569691414 /nfs/dbraw/zinc/69/14/14/569691414.db2.gz VPSPVCLDYJWLKL-QMMMGPOBSA-N 0 0 484.059 5.423 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)S/C1=N/c1c(C)cccc1C ZINC000068766722 569692047 /nfs/dbraw/zinc/69/20/47/569692047.db2.gz WJURAYLRODRELH-CUBIIZMHSA-N 0 0 462.402 5.757 50 30 JKEARN CC(Nc1ccc(Oc2ccc(NC(C)=C3C(=O)C[C@@H]4[C@H]3C4(C)C)cc2)cc1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000070698520 569695841 /nfs/dbraw/zinc/69/58/41/569695841.db2.gz GSPOOWCSWCUDEK-DUYIDOQLSA-N 0 0 496.651 7.341 50 30 biogenic JKEARN CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000070692174 569695843 /nfs/dbraw/zinc/69/58/43/569695843.db2.gz CSVZSMFHQJLUNU-DHTPLPAHSA-N 0 0 462.634 5.990 50 30 biogenic JKEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCCC(C)C)nc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000035450662 569696771 /nfs/dbraw/zinc/69/67/71/569696771.db2.gz JGYJXFGXIXLUMV-HXUWFJFHSA-N 0 0 483.634 5.126 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(C)c(C)c1 ZINC000071405292 569697130 /nfs/dbraw/zinc/69/71/30/569697130.db2.gz HPOQTWRKSTXAKN-UEAMBXKFSA-N 0 0 462.402 5.757 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)cn2)[C@H]3c2ccccn2)cc1 ZINC000071787269 569698191 /nfs/dbraw/zinc/69/81/91/569698191.db2.gz OQIXNGMPGJYSDF-KMRXNPHXSA-N 0 0 466.585 5.267 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)cn2)[C@@H]3c2ccccn2)cc1 ZINC000071787268 569698235 /nfs/dbraw/zinc/69/82/35/569698235.db2.gz OQIXNGMPGJYSDF-LYZGTLIUSA-N 0 0 466.585 5.267 50 30 JKEARN N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000072272900 569701451 /nfs/dbraw/zinc/70/14/51/569701451.db2.gz UKHYKMKDEKWDET-BUHFOSPRSA-N 0 0 481.571 5.178 50 30 JKEARN CC(C)c1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 ZINC000035671590 569706198 /nfs/dbraw/zinc/70/61/98/569706198.db2.gz WBSJSXJONRRZPG-XMMPIXPASA-N 0 0 480.996 5.387 50 30 JKEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(F)cc1 ZINC000078549880 569706280 /nfs/dbraw/zinc/70/62/80/569706280.db2.gz RLBGCGIAKZZHPR-IBGZPJMESA-N 0 0 452.309 5.137 50 30 JKEARN Cc1ccc(-n2c(CNC(=O)Nc3cccc(C#N)c3)nnc2SCc2ccc(F)cc2)cc1 ZINC000035706562 569707507 /nfs/dbraw/zinc/70/75/07/569707507.db2.gz PNICZRNPXKJXTJ-UHFFFAOYSA-N 0 0 472.549 5.201 50 30 JKEARN C[C@H]1C[C@H](NC(=O)NCCCCCCNC(=O)N[C@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000082065903 569708001 /nfs/dbraw/zinc/70/80/01/569708001.db2.gz RSXICVZWVHYNBS-LRSLUSHPSA-N 0 0 450.712 5.984 50 30 JKEARN CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3cccc(C#N)c3)c2)C(C(=O)OCC(C)C)=C1C ZINC000035712185 569708033 /nfs/dbraw/zinc/70/80/33/569708033.db2.gz OHEFILQGSFKZMW-DEOSSOPVSA-N 0 0 489.576 5.152 50 30 JKEARN CN1c2ccc(Br)cc2C(=C2SC(=Nc3ccc(Br)cc3)NC2=O)C1=O ZINC000083311798 569708485 /nfs/dbraw/zinc/70/84/85/569708485.db2.gz FZBRAWHNWIAZQT-CCEZHUSRSA-N 0 0 493.180 5.290 50 30 JKEARN Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(C)cc(C(F)(F)F)c4C#N)cc3)sc2c1 ZINC000085417079 569710724 /nfs/dbraw/zinc/71/07/24/569710724.db2.gz ZXMHBBBNMUGJAS-UHFFFAOYSA-N 0 0 498.555 6.596 50 30 JKEARN CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC ZINC000085480164 569710957 /nfs/dbraw/zinc/71/09/57/569710957.db2.gz OQQOAWVKVDAJOI-RUZDIDTESA-N 0 0 456.708 7.276 50 30 in-vitro JKEARN CCCN(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000035775584 569711009 /nfs/dbraw/zinc/71/10/09/569711009.db2.gz WZYXBOQNSVKQIL-UHFFFAOYSA-N 0 0 460.603 5.401 50 30 JKEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCCCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000035812656 569712346 /nfs/dbraw/zinc/71/23/46/569712346.db2.gz DPUVXBBLABWBKD-UHFFFAOYSA-N 0 0 458.518 5.357 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000085678917 569714867 /nfs/dbraw/zinc/71/48/67/569714867.db2.gz MAEXXBQIWZHFKE-PTGCCOHDSA-N 0 0 455.627 6.949 50 30 JKEARN C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000086052009 569717043 /nfs/dbraw/zinc/71/70/43/569717043.db2.gz RUEKTOVLVIXOHT-UHFFFAOYSA-N 0 0 468.156 5.480 50 30 JKEARN CC[C@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)n1)CC[C@@H](C)C3 ZINC000035867271 569717670 /nfs/dbraw/zinc/71/76/70/569717670.db2.gz PNDIKNQISBFIHF-MSOLQXFVSA-N 0 0 488.661 5.555 50 30 JKEARN C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCOc3ccccc3)n2)cc1 ZINC000094992849 569721446 /nfs/dbraw/zinc/72/14/46/569721446.db2.gz YKSFJHHSBNRURS-UHFFFAOYSA-N 0 0 456.489 6.375 50 30 JKEARN C=CCN1C(=O)[C@@H](Cc2ccccc2C)S/C1=N/N=C/c1ccc(OCCCC)c(OC)c1 ZINC000095471439 569723400 /nfs/dbraw/zinc/72/34/00/569723400.db2.gz XDXWZEHIFZMVDV-RPFIXQKASA-N 0 0 465.619 5.245 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1ccc(-c2nn3c(nnc3C(F)(F)F)s2)cc1 ZINC000095471415 569723432 /nfs/dbraw/zinc/72/34/32/569723432.db2.gz WEAWYFVTCOGSCK-GZIVZEMBSA-N 0 0 468.258 5.090 50 30 JKEARN COc1cc(/N=C/c2cc(Br)ccc2O)ccc1NC(=O)c1cc2ccccc2o1 ZINC000095482061 569724861 /nfs/dbraw/zinc/72/48/61/569724861.db2.gz YRESOHAQAFUIIP-DHRITJCHSA-N 0 0 465.303 5.912 50 30 JKEARN CCOC(=O)c1c(-c2ccccc2)csc1NC=N[C@@H]1C=C(C)N(C)N(c2ccccc2)C1=O ZINC000095482114 569724930 /nfs/dbraw/zinc/72/49/30/569724930.db2.gz AMAHUZCRWDWFBG-JOCHJYFZSA-N 0 0 474.586 5.198 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000095483554 569725111 /nfs/dbraw/zinc/72/51/11/569725111.db2.gz NZUTZLJZQQMBTQ-CLOONOSVSA-N 0 0 465.977 5.606 50 30 JKEARN CCCCCCCC(=O)N[C@H](Nc1ccc(I)cc1)C(Cl)(Cl)Cl ZINC000097950741 569747172 /nfs/dbraw/zinc/74/71/72/569747172.db2.gz UTLBZSSSMCSEAV-HNNXBMFYSA-N 0 0 491.628 5.876 50 30 JKEARN C[C@@H](Oc1cccc(C(F)(F)F)c1)C(=O)c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 ZINC000095691859 569728598 /nfs/dbraw/zinc/72/85/98/569728598.db2.gz DBCRZHLNYBRGTE-SNVBAGLBSA-N 0 0 497.317 5.974 50 30 JKEARN CCCCCCC[C@@H]1CC/C(=C\c2ccc(/C=C3\CC[C@H](CCCCCCC)C3=O)cc2)C1=O ZINC000095707570 569728621 /nfs/dbraw/zinc/72/86/21/569728621.db2.gz UNIXTHBKVSWLBV-SLEBTDRPSA-N 0 0 462.718 9.133 50 30 JKEARN CCCCCCC[C@H]1CC/C(=C\c2ccc(/C=C3\CC[C@H](CCCCCCC)C3=O)cc2)C1=O ZINC000095707575 569728693 /nfs/dbraw/zinc/72/86/93/569728693.db2.gz UNIXTHBKVSWLBV-YSAMCDGKSA-N 0 0 462.718 9.133 50 30 JKEARN COc1ccc(C(=O)NC(Nc2ccc(C(F)(F)F)cc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000095725688 569728702 /nfs/dbraw/zinc/72/87/02/569728702.db2.gz FNGOOHMJKKQDBD-UHFFFAOYSA-N 0 0 460.296 5.377 50 30 JKEARN CO[C@@H]1C(=O)C(C)=C(CC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@H]1OC ZINC000095851254 569729345 /nfs/dbraw/zinc/72/93/45/569729345.db2.gz MDLQEORKYVBTDV-SFYXMPOPSA-N 0 0 456.667 7.021 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)NCc1ccc(Br)cc1 ZINC000100283896 569756702 /nfs/dbraw/zinc/75/67/02/569756702.db2.gz XIRKECHUVZMHEO-UHFFFAOYSA-N 0 0 452.521 8.327 50 30 JKEARN CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccc2C)CC1 ZINC000096021478 569731909 /nfs/dbraw/zinc/73/19/09/569731909.db2.gz JIHHYUIFXHZSIA-UHFFFAOYSA-N 0 0 493.699 7.206 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl ZINC000100722477 569767928 /nfs/dbraw/zinc/76/79/28/569767928.db2.gz LHHHBVVGSIKNNY-NRFANRHFSA-N 0 0 450.878 7.579 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000097950715 569747185 /nfs/dbraw/zinc/74/71/85/569747185.db2.gz KJVZDUOYLCOJLQ-OAHLLOKOSA-N 0 0 459.270 5.799 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097950695 569747197 /nfs/dbraw/zinc/74/71/97/569747197.db2.gz GBUAIZVTILITJB-OAHLLOKOSA-N 0 0 469.822 5.054 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl ZINC000097950882 569747268 /nfs/dbraw/zinc/74/72/68/569747268.db2.gz LFKCXODKBWYXFS-QGZVFWFLSA-N 0 0 462.676 7.359 50 30 JKEARN O=C1N/C(=N/C2CCCC2)S/C1=C/c1cc(Br)ccc1OCc1ccccc1 ZINC000096121202 569736126 /nfs/dbraw/zinc/73/61/26/569736126.db2.gz JUYNTTFZUAPYMD-DEDYPNTBSA-N 0 0 457.393 5.531 50 30 JKEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2cccc(N3CCOC3=O)c2)cc1 ZINC000096133976 569736452 /nfs/dbraw/zinc/73/64/52/569736452.db2.gz OJBVHOFCWSDAQR-QINSGFPZSA-N 0 0 465.509 5.401 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097950902 569747328 /nfs/dbraw/zinc/74/73/28/569747328.db2.gz PWLLVLXRXARZTF-HSZRJFAPSA-N 0 0 493.947 8.011 50 30 JKEARN CCOc1cc(/C=C2\CC/C(=C/c3ccc(OC(C)C)c(OCC)c3)C2=O)ccc1OC(C)C ZINC000096556970 569740930 /nfs/dbraw/zinc/74/09/30/569740930.db2.gz VONYJVJPEGMJCS-REPVBDINSA-N 0 0 464.602 6.888 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)C(C#N)(C#N)[C@H]3c4ccccc4C=CN32)cc1OC ZINC000096562602 569741222 /nfs/dbraw/zinc/74/12/22/569741222.db2.gz XWIPSCAYHQBNOR-FULLSBAXSA-N 0 0 479.511 5.253 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000096564713 569741324 /nfs/dbraw/zinc/74/13/24/569741324.db2.gz LSBCKPRORUKTHU-MUUNZHRXSA-N 0 0 498.966 7.971 50 30 JKEARN COc1ccc(C=CC(=O)C(C(=O)Nc2cccc([N+](=O)[O-])c2)=C2SCCCCS2)cc1 ZINC000096576750 569741520 /nfs/dbraw/zinc/74/15/20/569741520.db2.gz FCPCEZMWBIACOU-FMIVXFBMSA-N 0 0 470.572 5.946 50 30 JKEARN O=S(=O)(N=C1C=CC(=NS(=O)(=O)c2ccc3ccccc3c2)C=C1)c1ccc2ccccc2c1 ZINC000096580651 569741671 /nfs/dbraw/zinc/74/16/71/569741671.db2.gz ZGCWLJDRJOTXPK-UHFFFAOYSA-N 0 0 486.574 5.079 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000096580859 569741815 /nfs/dbraw/zinc/74/18/15/569741815.db2.gz BNIHMXKLILSVQC-STZFKDTASA-N 0 0 464.930 5.459 50 30 JKEARN COc1ccc(/C=C\C(=O)c2c(-c3ccccc3)nc3n(C)c4cc(C)c(C)cc4n32)cc1OC ZINC000096593680 569742143 /nfs/dbraw/zinc/74/21/43/569742143.db2.gz CGLQNXRGLYAZGQ-QBFSEMIESA-N 0 0 465.553 6.023 50 30 JKEARN Cc1nnc(N=C(Nc2ccccc2O)N2N=C(C)S[C@@H]2c2cccc3ccccc32)s1 ZINC000096593693 569742168 /nfs/dbraw/zinc/74/21/68/569742168.db2.gz ZHMWPPQHUYSZBP-OAQYLSRUSA-N 0 0 460.588 5.886 50 30 JKEARN CCOc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000096602433 569742616 /nfs/dbraw/zinc/74/26/16/569742616.db2.gz ZBHPQFSNZZQAGG-JCYYIGJDSA-N 0 0 459.549 5.678 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N/c1ccc(C)c(C)c1 ZINC000096609670 569742795 /nfs/dbraw/zinc/74/27/95/569742795.db2.gz HYXVQIPZUMGUIL-CJSFYJQHSA-N 0 0 497.620 6.387 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000097020881 569744014 /nfs/dbraw/zinc/74/40/14/569744014.db2.gz OVMHOQGDRFINIP-WHKVSDCVSA-N 0 0 490.072 7.684 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(N(CC)CC)cc3OCC)C(=O)N2CC)cc1 ZINC000097464917 569745042 /nfs/dbraw/zinc/74/50/42/569745042.db2.gz LXBQOQIXIWBFHZ-LTUYXDACSA-N 0 0 467.635 5.954 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)S/C1=N/c1ccc(OCC)cc1 ZINC000097464922 569745070 /nfs/dbraw/zinc/74/50/70/569745070.db2.gz SGQZZRVDTCAAQC-POHHJLCXSA-N 0 0 475.408 5.870 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC ZINC000097464912 569745072 /nfs/dbraw/zinc/74/50/72/569745072.db2.gz CQEQRRPVQMTFID-SYUAUQEVSA-N 0 0 472.994 5.936 50 30 JKEARN C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000097464899 569745120 /nfs/dbraw/zinc/74/51/20/569745120.db2.gz XXZYNZPNJJDMRX-CGINZGNNSA-N 0 0 450.560 5.120 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466884 569745251 /nfs/dbraw/zinc/74/52/51/569745251.db2.gz YLPIGZZUDFMXMS-ULDKVWMHSA-N 0 0 499.592 5.778 50 30 JKEARN Cc1nn(Cc2ccc(C)cc2)c(C)c1C=CC(=O)OCC(=O)c1cn(CCC#N)c2ccccc12 ZINC000097655088 569745593 /nfs/dbraw/zinc/74/55/93/569745593.db2.gz CSEXIQVUXHRZIU-YPKPFQOOSA-N 0 0 480.568 5.164 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccccc1 ZINC000097656534 569745616 /nfs/dbraw/zinc/74/56/16/569745616.db2.gz NOOGHDWEGDDDJR-FXBPSFAMSA-N 0 0 473.532 5.779 50 30 JKEARN CCCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 ZINC000097940024 569746058 /nfs/dbraw/zinc/74/60/58/569746058.db2.gz SAMIPMHZCWUSHY-KRWDZBQOSA-N 0 0 457.567 5.389 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C2=N)S1 ZINC000097944935 569746675 /nfs/dbraw/zinc/74/66/75/569746675.db2.gz NSBMOAUZZJZYBY-OCTOJFLBSA-N 0 0 454.983 6.580 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C(C)(C)CC)C2 ZINC000097944989 569746697 /nfs/dbraw/zinc/74/66/97/569746697.db2.gz ZPPRJIYDCFBKRH-FQEVSTJZSA-N 0 0 463.728 7.935 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C(C)(C)C)C2 ZINC000097944991 569746711 /nfs/dbraw/zinc/74/67/11/569746711.db2.gz FZUNNTVQRVYKGW-FQEVSTJZSA-N 0 0 463.728 7.935 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCCCCC)nc3ccccn3c2=O)SC1=S ZINC000097946589 569746790 /nfs/dbraw/zinc/74/67/90/569746790.db2.gz GDTBHXSZIPJVCQ-ZZEZOPTASA-N 0 0 486.707 5.858 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 ZINC000097945201 569746791 /nfs/dbraw/zinc/74/67/91/569746791.db2.gz KMOMTUCXEAFIJT-UHFFFAOYSA-N 0 0 489.443 7.653 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000097946736 569746813 /nfs/dbraw/zinc/74/68/13/569746813.db2.gz JPSIJDIHOZRVDN-UZYVYHOESA-N 0 0 498.718 5.555 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)OC3 ZINC000097949621 569746890 /nfs/dbraw/zinc/74/68/90/569746890.db2.gz SDBYDNOVXXVIGI-UHFFFAOYSA-N 0 0 456.677 6.669 50 30 JKEARN CCCCCCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCC ZINC000097949520 569746946 /nfs/dbraw/zinc/74/69/46/569746946.db2.gz MHQCNKVXXFFWRV-UHFFFAOYSA-N 0 0 478.747 6.797 50 30 JKEARN CCCCCCCCCCCCCCCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n21 ZINC000097950329 569747013 /nfs/dbraw/zinc/74/70/13/569747013.db2.gz PEJXLEOPPZXADO-UHFFFAOYSA-N 0 0 488.764 9.513 50 30 JKEARN CCCCCCCCCCCNc1c(Cc2ccccc2)c(C)c(C#N)c2nc3ccccc3n21 ZINC000097950331 569747033 /nfs/dbraw/zinc/74/70/33/569747033.db2.gz HXLCOPGABDNRFV-UHFFFAOYSA-N 0 0 466.673 8.201 50 30 JKEARN CCCCCCCCN1C(=O)N(C2CCCCC2)[C@@H](N(O)C(=O)NC2CCCCC2)C1(C)C ZINC000097949789 569747048 /nfs/dbraw/zinc/74/70/48/569747048.db2.gz GMJLMVJYTZDXCC-QHCPKHFHSA-N 0 0 464.695 6.255 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(OC)ccc1OC)C(Cl)(Cl)Cl ZINC000097950692 569747056 /nfs/dbraw/zinc/74/70/56/569747056.db2.gz RBRJWWOCZLQMJC-KRWDZBQOSA-N 0 0 484.877 5.163 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl ZINC000097950792 569747145 /nfs/dbraw/zinc/74/71/45/569747145.db2.gz CWIBVKVLHSKXFR-IBGZPJMESA-N 0 0 451.822 5.838 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl ZINC000097950801 569747156 /nfs/dbraw/zinc/74/71/56/569747156.db2.gz KZAPDPKOZVSUQL-OAQYLSRUSA-N 0 0 467.884 7.751 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1C)C(Cl)(Cl)Cl ZINC000097950813 569747160 /nfs/dbraw/zinc/74/71/60/569747160.db2.gz ZWTWSFUABDTJRV-HSZRJFAPSA-N 0 0 477.948 8.311 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097950752 569747168 /nfs/dbraw/zinc/74/71/68/569747168.db2.gz CXGPOSMSJGHPQO-JOCHJYFZSA-N 0 0 479.920 7.621 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F ZINC000097951314 569747253 /nfs/dbraw/zinc/74/72/53/569747253.db2.gz JDOOHXVOVRXWPH-AREMUKBSSA-N 0 0 459.646 7.591 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1cc(C)ccc1C)C(Cl)(Cl)Cl ZINC000097950955 569747257 /nfs/dbraw/zinc/74/72/57/569747257.db2.gz XTGGHGYHVHJYEF-XMMPIXPASA-N 0 0 491.975 8.619 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000097950880 569747273 /nfs/dbraw/zinc/74/72/73/569747273.db2.gz OJFUYQLSRJOZGN-QGZVFWFLSA-N 0 0 462.676 7.359 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl ZINC000097950881 569747275 /nfs/dbraw/zinc/74/72/75/569747275.db2.gz LFKCXODKBWYXFS-KRWDZBQOSA-N 0 0 462.676 7.359 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000097950939 569747310 /nfs/dbraw/zinc/74/73/10/569747310.db2.gz OAHFYPMLCIRBKW-OAQYLSRUSA-N 0 0 484.339 8.266 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@H](C(C)C)OC3 ZINC000097951110 569747331 /nfs/dbraw/zinc/74/73/31/569747331.db2.gz ZKBRROANCOVFTE-HXUWFJFHSA-N 0 0 456.677 6.607 50 30 JKEARN CCCCCCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000097951339 569747334 /nfs/dbraw/zinc/74/73/34/569747334.db2.gz PHWUFZGNULTRPU-BHBYDHKZSA-N 0 0 470.613 7.287 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl ZINC000097950950 569747339 /nfs/dbraw/zinc/74/73/39/569747339.db2.gz ABSZQYIQQYJEFX-QFIPXVFZSA-N 0 0 481.911 8.141 50 30 JKEARN N#C[C@@H]1[C@H](c2cccc(Oc3ccccc3)c2)[C@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N12 ZINC000036006123 569747380 /nfs/dbraw/zinc/74/73/80/569747380.db2.gz YKCQOKWUXZMAJZ-BSIRGLNZSA-N 0 0 493.566 6.763 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000097952616 569747369 /nfs/dbraw/zinc/74/73/69/569747369.db2.gz RLCGFGLESMXZQU-NHKHRBQYSA-N 0 0 498.623 6.477 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(N(C)C)cc1 ZINC000097951428 569747377 /nfs/dbraw/zinc/74/73/77/569747377.db2.gz OZKNKFSAIMARQX-NDEPHWFRSA-N 0 0 484.725 7.518 50 30 JKEARN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097952429 569747469 /nfs/dbraw/zinc/74/74/69/569747469.db2.gz CUNIPPSHVAZKID-UHFFFAOYSA-N 0 0 470.069 6.261 50 30 JKEARN CCCCCCCCn1c2ncn(Cc3ccc(C)cc3)c(=O)c2c2nc3ccccc3nc21 ZINC000097952364 569747474 /nfs/dbraw/zinc/74/74/74/569747474.db2.gz PNVQIHRQXNRPTB-UHFFFAOYSA-N 0 0 453.590 6.012 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097954012 569747503 /nfs/dbraw/zinc/74/75/03/569747503.db2.gz VEMKKWOQHDXCDA-SANMLTNESA-N 0 0 485.690 5.989 50 30 JKEARN CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 ZINC000097953151 569747531 /nfs/dbraw/zinc/74/75/31/569747531.db2.gz IKKHZRYJXCNXGP-XMMPIXPASA-N 0 0 499.659 5.694 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2C)C1 ZINC000097954044 569747549 /nfs/dbraw/zinc/74/75/49/569747549.db2.gz SALLHQYADGRGJP-RUZDIDTESA-N 0 0 459.678 7.786 50 30 JKEARN CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000097953092 569747561 /nfs/dbraw/zinc/74/75/61/569747561.db2.gz QRVQDRISRBWKHS-HSZRJFAPSA-N 0 0 489.595 5.216 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097954047 569747575 /nfs/dbraw/zinc/74/75/75/569747575.db2.gz HKPGIDHCVOXYJX-QHCPKHFHSA-N 0 0 478.054 5.519 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 ZINC000097954687 569747706 /nfs/dbraw/zinc/74/77/06/569747706.db2.gz PGPCDKZFBQNNBQ-RUZDIDTESA-N 0 0 459.678 7.786 50 30 JKEARN CCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000097954515 569747711 /nfs/dbraw/zinc/74/77/11/569747711.db2.gz RRHMUDLHZMCPHS-HSZRJFAPSA-N 0 0 461.650 7.096 50 30 JKEARN CCCCCCCCCCCCn1c(N)c(C(=O)NCCCCCC)c2nc3ccccc3nc21 ZINC000097954514 569747716 /nfs/dbraw/zinc/74/77/16/569747716.db2.gz WCIHUKINTNTUJE-UHFFFAOYSA-N 0 0 479.713 7.398 50 30 JKEARN CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1 ZINC000097959788 569747773 /nfs/dbraw/zinc/74/77/73/569747773.db2.gz UWRKUDWTQPVCGX-SDGJFRJFSA-N 0 0 451.636 5.762 50 30 JKEARN CCCCCCCOc1ccccc1/C=N/c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000097957767 569747798 /nfs/dbraw/zinc/74/77/98/569747798.db2.gz RYJBGLPEGDRZTD-DFKUXCBWSA-N 0 0 472.032 8.293 50 30 JKEARN CCCCCCCN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccccc1 ZINC000097959741 569747803 /nfs/dbraw/zinc/74/78/03/569747803.db2.gz PKFJGKMISRBKRV-PQHDRGKASA-N 0 0 451.636 5.338 50 30 JKEARN CCCCCCCCCn1cc(OC(=O)CC(C)C)c2c3nc4ccccc4n3c(CC(C)C)nc21 ZINC000097956247 569747807 /nfs/dbraw/zinc/74/78/07/569747807.db2.gz KINXMUXHXBUGQF-UHFFFAOYSA-N 0 0 490.692 7.738 50 30 JKEARN CCCCCCCCCn1cc(OC(=O)CCC)c2c3nc4ccccc4n3c(CCC)nc21 ZINC000097956539 569747819 /nfs/dbraw/zinc/74/78/19/569747819.db2.gz BQGQQHGIEGBMPG-UHFFFAOYSA-N 0 0 462.638 7.246 50 30 JKEARN CCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1 ZINC000097959789 569747855 /nfs/dbraw/zinc/74/78/55/569747855.db2.gz MOKHTFRSVWJOBP-JJBJMVQMSA-N 0 0 465.663 6.153 50 30 JKEARN FC(F)(F)c1cccc(/C=N/c2cccc3c(/N=C/c4cccc(C(F)(F)F)c4)cccc23)c1 ZINC000097960682 569747911 /nfs/dbraw/zinc/74/79/11/569747911.db2.gz JDAAJAQCVOLJDX-KXJQYHRCSA-N 0 0 470.416 8.379 50 30 JKEARN CCCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1 ZINC000097959801 569747917 /nfs/dbraw/zinc/74/79/17/569747917.db2.gz WYDPTULJSRLQIQ-ZCBHOAFYSA-N 0 0 453.608 5.209 50 30 JKEARN CCCCCCC/C=C/c1nc(-c2ccc(-c3ccc(CCCCCCCC)cc3)cc2)no1 ZINC000097961114 569747931 /nfs/dbraw/zinc/74/79/31/569747931.db2.gz FCRJIBOYENIBMF-BMRADRMJSA-N 0 0 458.690 9.680 50 30 JKEARN CCCCCCCc1ccc(/C=C/c2nc(-c3ccc(C4CCC(CCC)CC4)cc3)no2)cc1 ZINC000097961115 569747946 /nfs/dbraw/zinc/74/79/46/569747946.db2.gz VVAURHQXQQSLMX-JJIBRWJFSA-N 0 0 470.701 9.494 50 30 JKEARN FC(F)(F)c1ccc(/C=N/c2cccc3c(/N=C/c4ccc(C(F)(F)F)cc4)cccc23)cc1 ZINC000097960681 569747947 /nfs/dbraw/zinc/74/79/47/569747947.db2.gz RTJZCHDYCKGAGW-KXJQYHRCSA-N 0 0 470.416 8.379 50 30 JKEARN CCCCCCCOc1ccccc1CN=Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000097966116 569748073 /nfs/dbraw/zinc/74/80/73/569748073.db2.gz XWKJQCQSKXUHPL-PCLIKHOPSA-N 0 0 472.452 7.368 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3ccccc3Br)NC2=O)cc1 ZINC000097966976 569748121 /nfs/dbraw/zinc/74/81/21/569748121.db2.gz YEPNJTMDRMICHL-XLNRJJMWSA-N 0 0 487.463 7.080 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000097969094 569748210 /nfs/dbraw/zinc/74/82/10/569748210.db2.gz OQQRKUMOXXEBIW-SANMLTNESA-N 0 0 487.600 5.462 50 30 JKEARN CCCCCCCCCCCCCCCCCCn1c(/C=C/c2ccccc2)nc2ccccc21 ZINC000097971182 569748229 /nfs/dbraw/zinc/74/82/29/569748229.db2.gz ZQANBMIGQUANKY-BYYHNAKLSA-N 0 0 472.761 10.468 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1 ZINC000097971148 569748262 /nfs/dbraw/zinc/74/82/62/569748262.db2.gz NOJDEBZNDMSVGA-HEHNFIMWSA-N 0 0 469.632 5.367 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097977052 569748340 /nfs/dbraw/zinc/74/83/40/569748340.db2.gz MKTQHLVVIDAQON-GOSISDBHSA-N 0 0 482.905 5.935 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl ZINC000097977039 569748359 /nfs/dbraw/zinc/74/83/59/569748359.db2.gz PCKZUNRDEKISMB-SFHVURJKSA-N 0 0 466.906 6.235 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc21 ZINC000097985245 569748439 /nfs/dbraw/zinc/74/84/39/569748439.db2.gz DRMXGSIIMZJKHL-UHFFFAOYSA-N 0 0 459.564 5.678 50 30 JKEARN O=C(Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F ZINC000097993338 569748801 /nfs/dbraw/zinc/74/88/01/569748801.db2.gz MYYWLYCXXRTIRU-UHFFFAOYSA-N 0 0 487.265 6.517 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl ZINC000097994405 569748811 /nfs/dbraw/zinc/74/88/11/569748811.db2.gz SESVREKBNLLHQM-KRWDZBQOSA-N 0 0 452.879 5.845 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000097994410 569748816 /nfs/dbraw/zinc/74/88/16/569748816.db2.gz JPKVKNDBMQFUPY-MRXNPFEDSA-N 0 0 473.297 6.190 50 30 JKEARN CCCCCCCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000097995492 569748941 /nfs/dbraw/zinc/74/89/41/569748941.db2.gz DAPZRURVFGTNPW-JOCHJYFZSA-N 0 0 471.598 5.136 50 30 JKEARN CCCCCCCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 ZINC000097995372 569748956 /nfs/dbraw/zinc/74/89/56/569748956.db2.gz CJJKGSISWRYMPR-NDEPHWFRSA-N 0 0 485.624 5.967 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Nc2cc3cccc([N+](=O)[O-])c3oc2=O)cc1 ZINC000097997756 569749059 /nfs/dbraw/zinc/74/90/59/569749059.db2.gz UEIJOONZRHWREO-UHFFFAOYSA-N 0 0 466.534 6.473 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\C=C\c3ccccc3OC)C(=O)O2)cc1 ZINC000097997730 569749067 /nfs/dbraw/zinc/74/90/67/569749067.db2.gz SHXJBAOGNPAINJ-LPIZKBJUSA-N 0 0 461.602 7.115 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cc(Cl)ccc3O)C(=O)O2)cc1 ZINC000097997768 569749082 /nfs/dbraw/zinc/74/90/82/569749082.db2.gz DRGNNZUYTQWIFF-NKFKGCMQSA-N 0 0 455.982 6.910 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000097998492 569749092 /nfs/dbraw/zinc/74/90/92/569749092.db2.gz XKBRTSWNUIBJGK-UHFFFAOYSA-N 0 0 460.578 6.072 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4cccc(OC)c4OC)C(=O)O3)cc2)cc1 ZINC000097998399 569749098 /nfs/dbraw/zinc/74/90/98/569749098.db2.gz STPZYWJRIMDNFQ-SLMZUGIISA-N 0 0 497.635 7.618 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(Cc2ccccc2OC)c2nc3ccccc3nc21 ZINC000097998515 569749118 /nfs/dbraw/zinc/74/91/18/569749118.db2.gz ROEQDGVLDQQDDM-UHFFFAOYSA-N 0 0 460.578 5.741 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(OC)cc4)C(=O)O3)cc2)cc1 ZINC000097997903 569749167 /nfs/dbraw/zinc/74/91/67/569749167.db2.gz RQAUYMYROGBZSD-IADYIPOJSA-N 0 0 467.609 7.610 50 30 JKEARN O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000098001192 569749202 /nfs/dbraw/zinc/74/92/02/569749202.db2.gz OUCXADPBRDPCRY-CQSZACIVSA-N 0 0 497.260 6.453 50 30 JKEARN O=C(Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(Cl)cc1Cl ZINC000098001303 569749211 /nfs/dbraw/zinc/74/92/11/569749211.db2.gz ITBJRDPCJRUKDG-UHFFFAOYSA-N 0 0 496.181 6.796 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)ON=C2c3ccccc3-c3ccccc32)cc1 ZINC000098001276 569749240 /nfs/dbraw/zinc/74/92/40/569749240.db2.gz QWNSLRPMHOSQHJ-UHFFFAOYSA-N 0 0 455.598 7.796 50 30 JKEARN O=C(Nc1ccc2ccccc2c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000098001199 569749248 /nfs/dbraw/zinc/74/92/48/569749248.db2.gz OFDRLFPYIQQYEY-LBPRGKRZSA-N 0 0 455.223 5.813 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2I)cc1 ZINC000098001350 569749259 /nfs/dbraw/zinc/74/92/59/569749259.db2.gz NKIUVIRPUWCBNM-UHFFFAOYSA-N 0 0 492.401 6.623 50 30 biogenic JKEARN CCCCCCCCCCOc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000098001473 569749329 /nfs/dbraw/zinc/74/93/29/569749329.db2.gz ICEWLWZPXQCKJM-UHFFFAOYSA-N 0 0 451.655 6.556 50 30 JKEARN CCCCCCCCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 ZINC000098009038 569749584 /nfs/dbraw/zinc/74/95/84/569749584.db2.gz HAVKFUJAFZKXGH-DEOSSOPVSA-N 0 0 458.624 5.218 50 30 JKEARN CCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000098017354 569749612 /nfs/dbraw/zinc/74/96/12/569749612.db2.gz NKLPPXXXIAGKAQ-OAQYLSRUSA-N 0 0 485.053 5.885 50 30 JKEARN CCCCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(OC)c(OC)cc32)cc1 ZINC000098009016 569749613 /nfs/dbraw/zinc/74/96/13/569749613.db2.gz HGRLQMXTXXRJNV-NRFANRHFSA-N 0 0 454.567 5.508 50 30 JKEARN CCCCCCCCCC(=O)N(CCCC)CCC(=O)Nc1nnc(-c2ccc(C)cc2)s1 ZINC000098017001 569749628 /nfs/dbraw/zinc/74/96/28/569749628.db2.gz DRVBNHNEBFJVPB-UHFFFAOYSA-N 0 0 472.699 6.612 50 30 JKEARN CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000098017353 569749629 /nfs/dbraw/zinc/74/96/29/569749629.db2.gz NKLPPXXXIAGKAQ-NRFANRHFSA-N 0 0 485.053 5.885 50 30 JKEARN CCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(N(C)C)cc2)c1 ZINC000098021474 569749670 /nfs/dbraw/zinc/74/96/70/569749670.db2.gz VSROUBKPDYZIAF-SANMLTNESA-N 0 0 453.652 6.220 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(OC)cc2)c1 ZINC000098022890 569749678 /nfs/dbraw/zinc/74/96/78/569749678.db2.gz OJYFWLHBLFKFQR-SANMLTNESA-N 0 0 454.636 6.553 50 30 JKEARN CCCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2cccc(OC)c2)CC1 ZINC000098021560 569749693 /nfs/dbraw/zinc/74/96/93/569749693.db2.gz OCITZAYHZXKKSD-UHFFFAOYSA-N 0 0 452.643 5.092 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(C)cc2C)c1 ZINC000098021395 569749705 /nfs/dbraw/zinc/74/97/05/569749705.db2.gz WWRLPJPPMPEQHR-HHHXNRCGSA-N 0 0 452.664 7.161 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc3c(c2)OCO3)cc1 ZINC000098021356 569749732 /nfs/dbraw/zinc/74/97/32/569749732.db2.gz YSCHMEOQQGLHGZ-RUZDIDTESA-N 0 0 454.592 5.883 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000098042870 569749857 /nfs/dbraw/zinc/74/98/57/569749857.db2.gz CXAMLGPICYLWFM-UHFFFAOYSA-N 0 0 477.649 6.281 50 30 JKEARN CCCCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)cc3)no2)cc1 ZINC000098045023 569749911 /nfs/dbraw/zinc/74/99/11/569749911.db2.gz FGMVRNHAIVNTLC-UHFFFAOYSA-N 0 0 464.650 8.492 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc1 ZINC000098048301 569749912 /nfs/dbraw/zinc/74/99/12/569749912.db2.gz NWOGXOZVFDUFGR-UHFFFAOYSA-N 0 0 499.655 6.948 50 30 biogenic JKEARN CCCCCCCCNc1cccc2c1C(=O)c1cccc(NCCCCCCCC)c1C2=O ZINC000098044731 569749957 /nfs/dbraw/zinc/74/99/57/569749957.db2.gz AYZWLNZRQOECEG-UHFFFAOYSA-N 0 0 462.678 8.007 50 30 JKEARN CCCCCCCCNc1c(Cc2ccc(Cl)cc2)c(C)c(C#N)c2nc3ccccc3n21 ZINC000098047667 569750000 /nfs/dbraw/zinc/75/00/00/569750000.db2.gz TVVSONMHPCYWMK-UHFFFAOYSA-N 0 0 459.037 7.684 50 30 JKEARN CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(CC)cc3)c3ccccc3n2)cc1 ZINC000098050389 569750083 /nfs/dbraw/zinc/75/00/83/569750083.db2.gz PQDJUJYKGVTZAA-UHFFFAOYSA-N 0 0 493.647 8.017 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000098049122 569750094 /nfs/dbraw/zinc/75/00/94/569750094.db2.gz VNFYZFVZNNZEPI-UHFFFAOYSA-N 0 0 496.607 6.794 50 30 biogenic JKEARN O=C(Nc1cccc(Cl)c1Cl)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F ZINC000100405145 569759250 /nfs/dbraw/zinc/75/92/50/569759250.db2.gz QDCFIJRFZBKUHE-QDTIIGTASA-N 0 0 472.172 5.550 50 30 JKEARN O=C(Nc1cc(/N=C/c2ccc(Br)cc2)ccc1N1CCOCC1)c1ccccc1 ZINC000098086960 569750497 /nfs/dbraw/zinc/75/04/97/569750497.db2.gz BMWCDODGLCJDAH-YZSQISJMSA-N 0 0 464.363 5.289 50 30 JKEARN O=[N+]([O-])c1ccc(Oc2cccc(C=NNc3ccc(Br)cc3)c2)c([N+](=O)[O-])c1 ZINC000098087023 569750563 /nfs/dbraw/zinc/75/05/63/569750563.db2.gz UAVHDNSJCYEPOJ-CIAFOILYSA-N 0 0 457.240 5.504 50 30 JKEARN COc1cccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3cccc(OC)c3OC)C2=O)c1OC ZINC000098174449 569750766 /nfs/dbraw/zinc/75/07/66/569750766.db2.gz ZRGBMJVICKCZSL-YFJQDTPYSA-N 0 0 485.580 5.273 50 30 JKEARN CCN(CC)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c(O)c1 ZINC000100007345 569751367 /nfs/dbraw/zinc/75/13/67/569751367.db2.gz MVNOLHGVVSZGBJ-QHCPKHFHSA-N 0 0 455.595 5.098 50 30 JKEARN Cc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000100038018 569751820 /nfs/dbraw/zinc/75/18/20/569751820.db2.gz RUDBLANWCFWVDJ-HNHAQJNPSA-N 0 0 468.556 5.948 50 30 JKEARN O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1(C=Nc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000100038037 569751850 /nfs/dbraw/zinc/75/18/50/569751850.db2.gz LGVWGRGISXMAHR-XWUBDNNMSA-N 0 0 454.529 5.640 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000100050037 569751942 /nfs/dbraw/zinc/75/19/42/569751942.db2.gz UXFDPIRSAJOTSS-UHFFFAOYSA-N 0 0 452.507 5.693 50 30 JKEARN C=CC(=O)OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100046143 569751950 /nfs/dbraw/zinc/75/19/50/569751950.db2.gz WTZIOPYUTZFTHJ-UHFFFAOYSA-N 0 0 460.230 6.015 50 30 JKEARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=Nc4ccc(C)cc4)c4ccccc4C3c3ccccc32)cc1 ZINC000100066270 569752271 /nfs/dbraw/zinc/75/22/71/569752271.db2.gz VGBMPRHWWXXRDV-BWTBTSTASA-N 0 0 498.582 5.957 50 30 JKEARN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=Nc3ccc(C)cc3)c3ccccc32)cc1 ZINC000100066276 569752370 /nfs/dbraw/zinc/75/23/70/569752370.db2.gz VGBMPRHWWXXRDV-GMFGVAGMSA-N 0 0 498.582 5.957 50 30 JKEARN Cc1cc(NC=CC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)c(F)c2)ccc1Br ZINC000100096476 569752875 /nfs/dbraw/zinc/75/28/75/569752875.db2.gz JKZAJIHPNYOMMY-GZKZCVOOSA-N 0 0 454.339 6.526 50 30 JKEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2Cl)S/C1=N/c1ccc(OC(F)(F)Cl)cc1 ZINC000100107564 569753063 /nfs/dbraw/zinc/75/30/63/569753063.db2.gz GLSNEHYQXLALIE-ZLNYZARCSA-N 0 0 474.316 5.098 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000100105486 569753084 /nfs/dbraw/zinc/75/30/84/569753084.db2.gz BZLZAUWPOGGDTK-QNZDRRGVSA-N 0 0 455.889 5.257 50 30 JKEARN Cc1ccc(C)c(NC=C2C(=O)c3c(cccc3Oc3ccc(Cl)cc3)[C@@H]2c2ccccc2)c1 ZINC000100132541 569753407 /nfs/dbraw/zinc/75/34/07/569753407.db2.gz NREOEHAAGOOKNA-MGXIGDRJSA-N 0 0 465.980 8.073 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000100136676 569753536 /nfs/dbraw/zinc/75/35/36/569753536.db2.gz BPTPOYZFHIFSDT-KDYSTLNUSA-N 0 0 485.605 5.601 50 30 JKEARN CCCCC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100140291 569753619 /nfs/dbraw/zinc/75/36/19/569753619.db2.gz SGZOPAXCICIJHG-UHFFFAOYSA-N 0 0 486.656 6.590 50 30 JKEARN CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc32)CC(C)(C)CC1=O ZINC000100140349 569753647 /nfs/dbraw/zinc/75/36/47/569753647.db2.gz HUXLRKOFNGSTDO-UHFFFAOYSA-N 0 0 486.656 6.590 50 30 JKEARN CCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc21)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100140267 569753681 /nfs/dbraw/zinc/75/36/81/569753681.db2.gz FGYPFVRJWJUVLR-UHFFFAOYSA-N 0 0 484.518 5.887 50 30 JKEARN CCCCC(NCCc1c(C)[nH]c2ccc(OC)cc21)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100140093 569753693 /nfs/dbraw/zinc/75/36/93/569753693.db2.gz XSKZSKFPNUBEDA-UHFFFAOYSA-N 0 0 458.602 5.777 50 30 JKEARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(CCC#N)nc1-c1ccc(Br)cc1 ZINC000100148359 569753943 /nfs/dbraw/zinc/75/39/43/569753943.db2.gz WFGWQVBDVCGDQG-KGENOOAVSA-N 0 0 460.335 5.032 50 30 JKEARN CCOc1ccc(CC(=O)C2=C(Nc3cccc([N+](=O)[O-])c3)CC(C)(C)CC2=O)cc1OCC ZINC000100162203 569754286 /nfs/dbraw/zinc/75/42/86/569754286.db2.gz BWLPMVIEPBUTMA-UHFFFAOYSA-N 0 0 466.534 5.259 50 30 JKEARN CCCCCCC/C(=N/N=C(/CCCCCCC)c1ccc(OC)cc1)c1ccc(OC)cc1 ZINC000100165452 569754543 /nfs/dbraw/zinc/75/45/43/569754543.db2.gz HDZGIDHBESSKBT-SZDCHMHBSA-N 0 0 464.694 8.618 50 30 JKEARN CCCCn1c(/N=C/c2cccc(Cl)c2Cl)c(C#N)c(-c2ccccc2)c1-c1ccccc1 ZINC000100176598 569754864 /nfs/dbraw/zinc/75/48/64/569754864.db2.gz TYGNZOPJNGDIDH-BIZUNTBRSA-N 0 0 472.419 8.551 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000100182210 569754892 /nfs/dbraw/zinc/75/48/92/569754892.db2.gz LAOXQTUPKKGRSS-IPPBACCNSA-N 0 0 497.463 5.890 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C(C)C)cc1)C(=O)c1ccc(F)cc1 ZINC000036048119 569755656 /nfs/dbraw/zinc/75/56/56/569755656.db2.gz GPFTZMOWDYCUOD-UHFFFAOYSA-N 0 0 496.586 6.069 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(F)cc1Cl ZINC000036046216 569755733 /nfs/dbraw/zinc/75/57/33/569755733.db2.gz XHRTXZPTSKJKOQ-UHFFFAOYSA-N 0 0 465.956 6.242 50 30 JKEARN CCCCCCCc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2cc(C)cc(C)c2)cc1 ZINC000100225009 569755822 /nfs/dbraw/zinc/75/58/22/569755822.db2.gz MBJUXJWZVIWCBY-UHFFFAOYSA-N 0 0 497.643 5.472 50 30 JKEARN CCCN1C(=O)/C(=C\c2cc(Br)c(OC)cc2OC)S/C1=N/c1ccccc1 ZINC000100233447 569755984 /nfs/dbraw/zinc/75/59/84/569755984.db2.gz HWRQWEGHSACCSY-JUAGQRJUSA-N 0 0 461.381 5.480 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC ZINC000100259640 569756396 /nfs/dbraw/zinc/75/63/96/569756396.db2.gz KOFVBFGKGYBNJT-SYUAUQEVSA-N 0 0 470.978 5.383 50 30 JKEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(Cl)c(C(F)(F)F)c1 ZINC000100262163 569756541 /nfs/dbraw/zinc/75/65/41/569756541.db2.gz OLBBLVRNJSQCFD-LXVDQLDESA-N 0 0 476.307 5.602 50 30 JKEARN CCCCCOc1ccc(/N=C2\c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000100281180 569756717 /nfs/dbraw/zinc/75/67/17/569756717.db2.gz NUGJYGDYNKIDKI-OWWNRXNESA-N 0 0 482.628 5.503 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)NCCOc2cc(C)ccc2C(C)C)cc1 ZINC000100284753 569756724 /nfs/dbraw/zinc/75/67/24/569756724.db2.gz QDIQAIFYTPLIRO-UHFFFAOYSA-N 0 0 468.682 7.838 50 30 JKEARN COc1ccc(Br)cc1/C=N/c1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000100290975 569756795 /nfs/dbraw/zinc/75/67/95/569756795.db2.gz PEUAEXPZEIWZIS-AFUMVMLFSA-N 0 0 488.403 5.901 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000100286356 569756825 /nfs/dbraw/zinc/75/68/25/569756825.db2.gz WGCHSXIXAMUMLL-UHFFFAOYSA-N 0 0 474.601 8.034 50 30 JKEARN COc1cc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O ZINC000100297645 569756892 /nfs/dbraw/zinc/75/68/92/569756892.db2.gz XQNSFIGBOGVVAO-YKATVRGKSA-N 0 0 495.453 5.602 50 30 JKEARN COc1ccc(NC=CC(=O)c2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1Cl ZINC000100293381 569756930 /nfs/dbraw/zinc/75/69/30/569756930.db2.gz MWNMZAJAWUXKNG-MDZDMXLPSA-N 0 0 462.760 7.043 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-] ZINC000100305875 569757202 /nfs/dbraw/zinc/75/72/02/569757202.db2.gz CLCSYZQBLQDRQU-UHFFFAOYSA-O 0 0 463.749 5.328 50 30 JKEARN COc1ccc(OC)c(NC=CC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1 ZINC000100331464 569757579 /nfs/dbraw/zinc/75/75/79/569757579.db2.gz KHJRDOZRJRZTBP-VAWYXSNFSA-N 0 0 458.341 6.398 50 30 JKEARN COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(/C=N/C2CC2)=C3Sc2ccc(C)cc2)cc1 ZINC000100346462 569757854 /nfs/dbraw/zinc/75/78/54/569757854.db2.gz WFXOFFTUHUWEKN-QNKGDIEWSA-N 0 0 490.672 8.144 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(O)c3)N(C3CCCCC3)C1=O)S2 ZINC000100367576 569758232 /nfs/dbraw/zinc/75/82/32/569758232.db2.gz NFOVGACMIUBESY-QDJRPKQISA-N 0 0 467.616 5.708 50 30 JKEARN O=C(C=CNc1ccccc1N1CCOCC1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000100394089 569758701 /nfs/dbraw/zinc/75/87/01/569758701.db2.gz AZCAZCGFLMUJQA-VAWYXSNFSA-N 0 0 483.395 6.218 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1cccc2ccccc21 ZINC000100394362 569758748 /nfs/dbraw/zinc/75/87/48/569758748.db2.gz VACJDBAQCNQUHU-OKPNVDCHSA-N 0 0 484.408 6.293 50 30 JKEARN Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccc(Cl)cc2)n3-c2ccccc2)cc1 ZINC000100400947 569759134 /nfs/dbraw/zinc/75/91/34/569759134.db2.gz RCKRJCZXYOBAFK-JVCXMKTPSA-N 0 0 461.392 7.708 50 30 JKEARN Clc1cccc(CSC2=Nc3ccccc3C2=NNc2c(Cl)cc(Cl)cc2Cl)c1 ZINC000100403614 569759308 /nfs/dbraw/zinc/75/93/08/569759308.db2.gz MOBLLLAFSIEHDR-DIBXZPPDSA-N 0 0 481.235 8.093 50 30 JKEARN Fc1cc(Br)ccc1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000100409522 569759325 /nfs/dbraw/zinc/75/93/25/569759325.db2.gz OHEDPUYMIRELPW-OPEKNORGSA-N 0 0 453.138 7.225 50 30 JKEARN O=C(Nc1ccccc1)C(N=Nc1ccc(C(F)(F)F)cc1)=NNc1ccc(C(F)(F)F)cc1 ZINC000100406400 569759360 /nfs/dbraw/zinc/75/93/60/569759360.db2.gz HKCXEZGKSNVPLS-ALZZSFMSSA-N 0 0 479.384 6.872 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)Oc1cccc(C(F)(F)F)c1 ZINC000100918519 569775766 /nfs/dbraw/zinc/77/57/66/569775766.db2.gz FGCQTVQPHDUEQG-UHFFFAOYSA-N 0 0 467.234 6.353 50 30 JKEARN O=C(C=CNc1ccc(OC(F)(F)F)cc1)c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000100418350 569759775 /nfs/dbraw/zinc/75/97/75/569759775.db2.gz HMFMWHMPXGCJKR-OUKQBFOZSA-N 0 0 465.830 6.765 50 30 JKEARN O=C(C=CNc1ccc(OC(F)(F)F)cc1)c1cccc(OCc2c(F)cccc2Cl)c1 ZINC000100418380 569759790 /nfs/dbraw/zinc/75/97/90/569759790.db2.gz TWTBIYFHPGESOD-VAWYXSNFSA-N 0 0 465.830 6.765 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1cccc2ccccc21 ZINC000100454878 569761596 /nfs/dbraw/zinc/76/15/96/569761596.db2.gz RVLJZTIVYXFMOV-JFLMPSFJSA-N 0 0 450.763 7.303 50 30 JKEARN CCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000100498019 569762435 /nfs/dbraw/zinc/76/24/35/569762435.db2.gz XWUYKPQQGOIKSQ-HXUWFJFHSA-N 0 0 494.960 7.015 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316013 569762063 /nfs/dbraw/zinc/76/20/63/569762063.db2.gz DSZTZWWROLZJKP-DEOSSOPVSA-N 0 0 471.601 6.110 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316247 569762281 /nfs/dbraw/zinc/76/22/81/569762281.db2.gz UVUKPGFKJHICHR-MHZLTWQESA-N 0 0 481.640 6.556 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl ZINC000100499123 569762629 /nfs/dbraw/zinc/76/26/29/569762629.db2.gz PJCSWJPMARAIJU-QGZVFWFLSA-N 0 0 452.879 5.845 50 30 JKEARN C#CCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316253 569762683 /nfs/dbraw/zinc/76/26/83/569762683.db2.gz KGWJZWRZLJXCAK-HHHXNRCGSA-N 0 0 495.623 5.240 50 30 JKEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316364 569762811 /nfs/dbraw/zinc/76/28/11/569762811.db2.gz VAOODNKBDKUWID-HSZRJFAPSA-N 0 0 479.621 5.011 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1O ZINC000100502196 569762912 /nfs/dbraw/zinc/76/29/12/569762912.db2.gz WOIVOFBWONMYII-BRJLIKDPSA-N 0 0 471.738 6.766 50 30 JKEARN CCCCCCCCCCOc1ccc(-c2cn3nc(-c4ccc(CCCC)cc4)sc3n2)cc1 ZINC000100505061 569763056 /nfs/dbraw/zinc/76/30/56/569763056.db2.gz WIUAYAMVCSTZAY-UHFFFAOYSA-N 0 0 489.729 8.987 50 30 JKEARN Clc1ccc2oc(-c3cccc(/N=C/c4cc5c(cc4Br)OCO5)c3)nc2c1 ZINC000100507141 569763147 /nfs/dbraw/zinc/76/31/47/569763147.db2.gz DSVMKDMAMHEODY-YSURURNPSA-N 0 0 455.695 6.390 50 30 JKEARN Brc1ccc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)cc1 ZINC000100507068 569763246 /nfs/dbraw/zinc/76/32/46/569763246.db2.gz WEWBFIIQUCJXRY-FSJBWODESA-N 0 0 456.137 6.770 50 30 JKEARN COc1cc(OC)c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1Br ZINC000100539554 569764061 /nfs/dbraw/zinc/76/40/61/569764061.db2.gz KQSBFNXBFUVFGI-PZFZXBCHSA-N 0 0 495.398 6.275 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3c(OC)ccc4ccccc43)C(=O)O2)cc1 ZINC000100547702 569764205 /nfs/dbraw/zinc/76/42/05/569764205.db2.gz KUDCOVSNLAEXAL-SLMZUGIISA-N 0 0 485.624 7.712 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000100558804 569764628 /nfs/dbraw/zinc/76/46/28/569764628.db2.gz OWXHAFTYVZGHGM-IQGLISFBSA-N 0 0 465.977 5.663 50 30 JKEARN O=C(c1ccc(C2OCCO2)s1)c1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1 ZINC000100592384 569765400 /nfs/dbraw/zinc/76/54/00/569765400.db2.gz MIPGGPBHZSTFFT-UHFFFAOYSA-N 0 0 464.305 6.081 50 30 JKEARN CCCCCCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 ZINC000100604172 569765452 /nfs/dbraw/zinc/76/54/52/569765452.db2.gz RAMAPTBUFXTACM-UHFFFAOYSA-N 0 0 482.759 8.339 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl ZINC000100695210 569767048 /nfs/dbraw/zinc/76/70/48/569767048.db2.gz RCOIUCRZRHNRMB-IBGZPJMESA-N 0 0 480.933 6.543 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl ZINC000100699833 569767058 /nfs/dbraw/zinc/76/70/58/569767058.db2.gz NHNWQZLGQSWIAP-IBGZPJMESA-N 0 0 480.933 6.543 50 30 JKEARN CCCCCCCCCCCCCCCCn1c2ccccc2nc1/N=C/c1c[nH]c2ccccc12 ZINC000100698848 569767125 /nfs/dbraw/zinc/76/71/25/569767125.db2.gz LVMCNSBDISICCZ-JJNGWGCYSA-N 0 0 484.732 9.750 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000100702082 569767178 /nfs/dbraw/zinc/76/71/78/569767178.db2.gz JCWBZILDBPKZGA-KRWDZBQOSA-N 0 0 487.324 6.580 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 ZINC000100723507 569768002 /nfs/dbraw/zinc/76/80/02/569768002.db2.gz XVKXYIHDBVFTHY-UHFFFAOYSA-N 0 0 488.738 7.930 50 30 JKEARN O=C1/C(=N/c2ccc3ccccc3c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000100732771 569768105 /nfs/dbraw/zinc/76/81/05/569768105.db2.gz NSCRNYQMQFIWSZ-OWWNRXNESA-N 0 0 460.581 5.083 50 30 JKEARN CCCCCCCCOc1ccc(-n2c(N)c(C(=O)NCCCC)c3nc4ccccc4nc32)cc1 ZINC000100732002 569768125 /nfs/dbraw/zinc/76/81/25/569768125.db2.gz VKEUXVNYWFABOU-UHFFFAOYSA-N 0 0 487.648 6.425 50 30 JKEARN CCOC(=O)CC(CC(=O)OCC)=Nc1nc(C)n(-c2ccc(C)cc2)c1C(=O)c1ccccc1 ZINC000100743522 569768464 /nfs/dbraw/zinc/76/84/64/569768464.db2.gz FICHCFQWLSRXJP-OBLCDMBQSA-N 0 0 475.545 5.182 50 30 JKEARN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=Cc2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)C1=O ZINC000100775926 569769750 /nfs/dbraw/zinc/76/97/50/569769750.db2.gz IBZUBYVNHSFRNS-CFRMEGHHSA-N 0 0 495.406 6.587 50 30 JKEARN CC(=O)c1ccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000100789424 569770010 /nfs/dbraw/zinc/77/00/10/569770010.db2.gz ULYXBWXUBNQIEQ-SEYXRHQNSA-N 0 0 489.380 5.805 50 30 JKEARN CCCCCCCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2 ZINC000100792906 569770275 /nfs/dbraw/zinc/77/02/75/569770275.db2.gz JUZWQXKVPSFTSF-JOCHJYFZSA-N 0 0 450.564 5.833 50 30 JKEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)c(C)c1 ZINC000100822209 569771418 /nfs/dbraw/zinc/77/14/18/569771418.db2.gz TXONOBKPUWFOJI-QYQHSDTDSA-N 0 0 495.398 5.436 50 30 JKEARN CCCCc1ccc(N=C2C=C(NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 ZINC000100822453 569771543 /nfs/dbraw/zinc/77/15/43/569771543.db2.gz YFMIEVXTTCNVSB-QLYXXIJNSA-N 0 0 450.585 5.461 50 30 JKEARN CC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 ZINC000100822374 569771546 /nfs/dbraw/zinc/77/15/46/569771546.db2.gz GHSZJCMMGUWRDZ-NFFVHWSESA-N 0 0 460.555 5.060 50 30 JKEARN CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000100822293 569771593 /nfs/dbraw/zinc/77/15/93/569771593.db2.gz NHYNDLSDWDKEKO-JVCXMKTPSA-N 0 0 487.581 5.139 50 30 JKEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)C1=O ZINC000100833480 569771909 /nfs/dbraw/zinc/77/19/09/569771909.db2.gz ZSBUNUCNMGWKTM-DQRAZIAOSA-N 0 0 493.654 5.228 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(OC)c3)C2=O)cc1 ZINC000100831005 569771964 /nfs/dbraw/zinc/77/19/64/569771964.db2.gz VPPRLFJYPCLHLD-QJOMJCCJSA-N 0 0 455.645 6.840 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000100854793 569772348 /nfs/dbraw/zinc/77/23/48/569772348.db2.gz QJFHYFWMPXGXCT-CAPFRKAQSA-N 0 0 496.658 5.461 50 30 JKEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(CCCCCCCC)C1=O ZINC000100854852 569772392 /nfs/dbraw/zinc/77/23/92/569772392.db2.gz AHQXCUNCKFTZMQ-XDJHFCHBSA-N 0 0 470.664 5.163 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000100856347 569772493 /nfs/dbraw/zinc/77/24/93/569772493.db2.gz PXRHFZQBIHJVCK-XKZIYDEJSA-N 0 0 494.509 8.139 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OCC)C2=O)cc1 ZINC000100856144 569772540 /nfs/dbraw/zinc/77/25/40/569772540.db2.gz ODVRJSIQJSITLQ-CLCOLTQESA-N 0 0 469.672 7.230 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(Br)c1 ZINC000100856205 569772544 /nfs/dbraw/zinc/77/25/44/569772544.db2.gz CBBRQIUXWGEPLK-UHFFFAOYSA-N 0 0 467.536 8.832 50 30 JKEARN F[C@H](C(F)(F)F)C(F)(F)C12CC3(F)CC(F)(C1)CC(C(F)(F)[C@H](F)C(F)(F)F)(C3)C2 ZINC000100858017 569772617 /nfs/dbraw/zinc/77/26/17/569772617.db2.gz QRFOUMBJIXTMMF-VJJPLPIASA-N 0 0 472.260 6.829 50 30 JKEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1cc(OCC)c(OCC)c(OCC)c1 ZINC000100874172 569773428 /nfs/dbraw/zinc/77/34/28/569773428.db2.gz OSUFAJVHMUBGTJ-RQZHXJHFSA-N 0 0 498.601 5.003 50 30 JKEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000100874213 569773438 /nfs/dbraw/zinc/77/34/38/569773438.db2.gz OEZPOBKEASWHLM-HYOGKJQXSA-N 0 0 479.561 5.632 50 30 JKEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1cccc(Oc2ccccc2)c1 ZINC000100874159 569773449 /nfs/dbraw/zinc/77/34/49/569773449.db2.gz JGTXUBUTNDMBFW-RQZHXJHFSA-N 0 0 458.539 5.599 50 30 JKEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000100874216 569773451 /nfs/dbraw/zinc/77/34/51/569773451.db2.gz UQNLTNYNCCVTDV-SGEDCAFJSA-N 0 0 485.590 5.693 50 30 JKEARN CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)CCC[C@H]5[C@@H]4CC[C@H]3C2)cc1 ZINC000036370806 569773528 /nfs/dbraw/zinc/77/35/28/569773528.db2.gz XLJAYIUDMNKNJE-IQCVMJAHSA-N 0 0 472.735 7.491 50 30 JKEARN C=CCOn1c2ccccc2[n+]([O-])c(-c2ccc(OCCCCCCCCCC)cc2)c1=O ZINC000100888815 569774335 /nfs/dbraw/zinc/77/43/35/569774335.db2.gz ZWUKDDBWRZVFRM-UHFFFAOYSA-N 0 0 450.579 5.436 50 30 JKEARN CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(O[C@@H]3COCC=C3C)cc2)cc1 ZINC000100898947 569774689 /nfs/dbraw/zinc/77/46/89/569774689.db2.gz MGPSBMPVBXNMEF-JAPPBMLESA-N 0 0 477.689 8.461 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)c2ccc(Br)cc2)S/C1=N/c1ccc(Cl)cc1 ZINC000100912641 569775376 /nfs/dbraw/zinc/77/53/76/569775376.db2.gz PXPFDGBCNFGCGE-HLNJFSBGSA-N 0 0 463.784 5.493 50 30 JKEARN O=C1c2ccccc2C(=O)N1S/C(Cl)=N\C1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F ZINC000100913141 569775513 /nfs/dbraw/zinc/77/55/13/569775513.db2.gz HJRKTUSROJOCOS-RAWMCFOBSA-N 0 0 482.711 5.262 50 30 JKEARN N#C[C@@H](c1ccc(OC(F)(F)F)cc1)c1ccc2c(n1)nc(C(F)(F)F)cc2C(F)(F)F ZINC000100917480 569775639 /nfs/dbraw/zinc/77/56/39/569775639.db2.gz SPEDLJRDDMSZJH-LBPRGKRZSA-N 0 0 465.275 6.221 50 30 JKEARN FC(F)(F)c1cccc(-c2nnc3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n32)c1 ZINC000100917328 569775653 /nfs/dbraw/zinc/77/56/53/569775653.db2.gz AMCUKAZNUCGGLS-UHFFFAOYSA-N 0 0 450.264 6.001 50 30 JKEARN CCCCCCCCn1cnc2c1cc(C)c(C)c2[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000100918919 569775755 /nfs/dbraw/zinc/77/57/55/569775755.db2.gz KGGOPJFCHMAOBY-UHFFFAOYSA-N 0 0 482.477 7.121 50 30 JKEARN O=C(Nc1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@@H](c2ccccc2)CC1=Nc1ccccc1 ZINC000100938170 569776763 /nfs/dbraw/zinc/77/67/63/569776763.db2.gz XBQQNWSBYMNZNI-SFHVURJKSA-N 0 0 466.459 6.037 50 30 JKEARN CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1 ZINC000036611401 569777462 /nfs/dbraw/zinc/77/74/62/569777462.db2.gz YFZPRCRFGYPERW-LIMNOBDPSA-N 0 0 465.284 5.770 50 30 JKEARN CCCCCCCCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(NC(=O)OC)nc3c2)cc1 ZINC000100951860 569777762 /nfs/dbraw/zinc/77/77/62/569777762.db2.gz KMIPOXZXDAOKSX-UHFFFAOYSA-N 0 0 474.583 5.281 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 ZINC000100957868 569777912 /nfs/dbraw/zinc/77/79/12/569777912.db2.gz OAKNNHHDJMJSJR-UHFFFAOYSA-N 0 0 485.628 7.270 50 30 biogenic JKEARN O=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000101006279 569778988 /nfs/dbraw/zinc/77/89/88/569778988.db2.gz KDGIOTBLYAPNRR-UHFFFAOYSA-N 0 0 462.099 5.585 50 30 JKEARN CCCCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000101016279 569779413 /nfs/dbraw/zinc/77/94/13/569779413.db2.gz CFZIQMPKXUDOTD-UHFFFAOYSA-N 0 0 492.597 8.875 50 30 JKEARN CCCCCCCCCCCCCCCCN(CCNS(C)(=O)=O)c1cc(OC)ccc1OC ZINC000101015871 569779455 /nfs/dbraw/zinc/77/94/55/569779455.db2.gz PVJWAENIUJGRCY-UHFFFAOYSA-N 0 0 498.774 6.541 50 30 JKEARN CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1ccc(N)cc1 ZINC000101016642 569779488 /nfs/dbraw/zinc/77/94/88/569779488.db2.gz ABHLZUDCYHRBDH-UHFFFAOYSA-N 0 0 472.802 9.553 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S ZINC000101017949 569779601 /nfs/dbraw/zinc/77/96/01/569779601.db2.gz JJLOIHOCVDLUGT-UYRXBGFRSA-N 0 0 472.680 5.242 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000101022348 569779678 /nfs/dbraw/zinc/77/96/78/569779678.db2.gz RXESSKGQYMVTTR-QGZVFWFLSA-N 0 0 452.879 5.845 50 30 JKEARN CCCCCCCCCCCCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000101019743 569779711 /nfs/dbraw/zinc/77/97/11/569779711.db2.gz LKFSHTFRPVWMLZ-UHFFFAOYSA-N 0 0 464.690 8.951 50 30 JKEARN O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(Br)cc2)C1=C(O)C=Cc1ccccc1 ZINC000101069750 569781026 /nfs/dbraw/zinc/78/10/26/569781026.db2.gz GICYCQBOGHUQSU-VCLBYKBQSA-N 0 0 460.327 5.632 50 30 JKEARN O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(Br)cc2)C1=C(O)C=Cc1ccccc1 ZINC000101069751 569781067 /nfs/dbraw/zinc/78/10/67/569781067.db2.gz GICYCQBOGHUQSU-BCXXCYPGSA-N 0 0 460.327 5.632 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101069947 569781102 /nfs/dbraw/zinc/78/11/02/569781102.db2.gz GPMWFNRMQLWHSC-NHFXJNLRSA-N 0 0 468.734 5.729 50 30 JKEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069965 569781123 /nfs/dbraw/zinc/78/11/23/569781123.db2.gz IVDKVZHEYGZEMJ-MOBKVPTQSA-N 0 0 477.358 5.141 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101072646 569781354 /nfs/dbraw/zinc/78/13/54/569781354.db2.gz OHZSTCRZCLQIST-HOGKFDNTSA-N 0 0 462.343 5.692 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101072478 569781460 /nfs/dbraw/zinc/78/14/60/569781460.db2.gz UYQMFRQRYYTMJK-MOBKVPTQSA-N 0 0 462.343 5.379 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1 ZINC000101084559 569781929 /nfs/dbraw/zinc/78/19/29/569781929.db2.gz ZNXKBQSSTIHVPR-MOWYTJSFSA-N 0 0 453.673 7.388 50 30 JKEARN Cc1ccc(CN(C(=O)c2ccc(C#N)cc2)c2cccc(CC(=O)NCc3cccc(C)c3)c2)cc1 ZINC000037280404 569782664 /nfs/dbraw/zinc/78/26/64/569782664.db2.gz AEQLGMPKNPOTGN-UHFFFAOYSA-N 0 0 487.603 5.881 50 30 JKEARN CC1(C)CC(=O)C(C(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccco2)C1 ZINC000101116684 569783474 /nfs/dbraw/zinc/78/34/74/569783474.db2.gz CPYLIYAWTOBEGL-UHFFFAOYSA-N 0 0 494.457 5.367 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H](C)OCC)cc2)cc1 ZINC000101125281 569783739 /nfs/dbraw/zinc/78/37/39/569783739.db2.gz VTNOTMBKDGRSMB-HSZRJFAPSA-N 0 0 456.623 7.229 50 30 JKEARN O=C(Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1)c1c(F)c(F)c(F)c(F)c1F ZINC000101187729 569786408 /nfs/dbraw/zinc/78/64/08/569786408.db2.gz ZGOZRKROVPHOQU-UHFFFAOYSA-N 0 0 487.265 6.517 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccccc4C)c3C)C2=N)S1 ZINC000101192965 569786690 /nfs/dbraw/zinc/78/66/90/569786690.db2.gz PKIUNQFWLOBTQE-QFOSJIQNSA-N 0 0 461.635 6.382 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)C2=N)S1 ZINC000101202504 569786905 /nfs/dbraw/zinc/78/69/05/569786905.db2.gz MQZVXLJSZWXAJT-CLKGNMONSA-N 0 0 461.635 6.382 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)NCc3ccc(F)cc3)cc2)nnc1-c1ccc(C)cc1 ZINC000037398643 569787377 /nfs/dbraw/zinc/78/73/77/569787377.db2.gz KNYKZTASRCDTOS-UHFFFAOYSA-N 0 0 472.589 5.801 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC ZINC000101284436 569789148 /nfs/dbraw/zinc/78/91/48/569789148.db2.gz BRYQDCBZUGMBPI-HXUWFJFHSA-N 0 0 477.403 5.242 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N/c1ccc(F)cc1 ZINC000101226172 569787573 /nfs/dbraw/zinc/78/75/73/569787573.db2.gz DEOKWHXNDJTPLQ-OCLJWFPGSA-N 0 0 452.338 5.279 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(F)ccc1F ZINC000101264432 569788381 /nfs/dbraw/zinc/78/83/81/569788381.db2.gz YVWIAWIEIZTGMX-NPMXOYFQSA-N 0 0 457.904 5.543 50 30 JKEARN CCCCCCCCCCCCCCCCCC(N)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000101277350 569788911 /nfs/dbraw/zinc/78/89/11/569788911.db2.gz JUNFKFIPDNHRLX-GHVDCBCNSA-N 0 0 463.703 6.818 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC(F)F ZINC000101285727 569789131 /nfs/dbraw/zinc/78/91/31/569789131.db2.gz XIFBASCAJKRGFI-GOSISDBHSA-N 0 0 499.356 5.445 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101286252 569789136 /nfs/dbraw/zinc/78/91/36/569789136.db2.gz ISKOTDAOLBBSBZ-DEOSSOPVSA-N 0 0 462.550 6.137 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101286259 569789144 /nfs/dbraw/zinc/78/91/44/569789144.db2.gz VZZCCUKRBDYMSL-XMMPIXPASA-N 0 0 462.550 6.137 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 ZINC000101285358 569789165 /nfs/dbraw/zinc/78/91/65/569789165.db2.gz ABHWOYPZCUONPY-XMMPIXPASA-N 0 0 496.449 6.991 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC ZINC000101285364 569789204 /nfs/dbraw/zinc/78/92/04/569789204.db2.gz JSZTWZHRIKDABF-SANMLTNESA-N 0 0 477.605 6.246 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287288 569789275 /nfs/dbraw/zinc/78/92/75/569789275.db2.gz ZLTWRLKYDFLAHE-NPJIAGGLSA-N 0 0 454.526 5.396 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287237 569789366 /nfs/dbraw/zinc/78/93/66/569789366.db2.gz SJJVKVHUQQCWPE-IUKMQXEJSA-N 0 0 468.553 5.570 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287302 569789527 /nfs/dbraw/zinc/78/95/27/569789527.db2.gz PMVOXODZPGFDFP-NXLSWJSLSA-N 0 0 458.514 5.298 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 ZINC000101287779 569789687 /nfs/dbraw/zinc/78/96/87/569789687.db2.gz ACZFGGOTAICRIL-MOBKVPTQSA-N 0 0 491.341 5.035 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000101294385 569790055 /nfs/dbraw/zinc/79/00/55/569790055.db2.gz VRJGKBBZTNVHSS-NPJIAGGLSA-N 0 0 466.493 5.327 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000101294183 569790073 /nfs/dbraw/zinc/79/00/73/569790073.db2.gz SCHHLPYPDPCFTR-KXDYMIPJSA-N 0 0 481.548 5.197 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000101313636 569792175 /nfs/dbraw/zinc/79/21/75/569792175.db2.gz DMNHJTGVEJNYRR-KXDYMIPJSA-N 0 0 481.548 5.197 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000101313632 569792211 /nfs/dbraw/zinc/79/22/11/569792211.db2.gz DMNHJTGVEJNYRR-NGAXIMOQSA-N 0 0 481.548 5.197 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101314080 569792550 /nfs/dbraw/zinc/79/25/50/569792550.db2.gz GFVPDXRRTFQCOZ-MOBKVPTQSA-N 0 0 488.590 5.857 50 30 JKEARN CCCCCCCCC(=O)Nc1cc2nc3[nH]c(=O)n(C4CCCCC4)c(=O)c3nc2cc1C ZINC000101321674 569793368 /nfs/dbraw/zinc/79/33/68/569793368.db2.gz NXZHQGWVVXRGIP-UHFFFAOYSA-N 0 0 465.598 5.136 50 30 JKEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)ccc1OCc1ccccc1 ZINC000101332868 569793502 /nfs/dbraw/zinc/79/35/02/569793502.db2.gz OCGGXLKSJOQNPO-UHFFFAOYSA-N 0 0 493.563 5.334 50 30 JKEARN CCCCCCCCCCCCCCCCCCOC[C@H](O)COS(=O)(=O)c1ccc(C)cc1 ZINC000101357912 569794171 /nfs/dbraw/zinc/79/41/71/569794171.db2.gz ONZIXUIFJLCXEJ-MHZLTWQESA-N 0 0 498.770 7.339 50 30 JKEARN C=CCn1c(-c2ccccc2)c(NC(=O)c2ccc(OC)cc2)s/c1=N\c1ccccc1Cl ZINC000101360694 569794269 /nfs/dbraw/zinc/79/42/69/569794269.db2.gz GKENBGNQEMPWKB-SGEDCAFJSA-N 0 0 476.001 6.549 50 30 JKEARN FC(F)(F)c1cnc(NNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Cl)c1 ZINC000101385821 569795474 /nfs/dbraw/zinc/79/54/74/569795474.db2.gz QHOAGHVGFBYARN-UHFFFAOYSA-N 0 0 482.759 6.105 50 30 JKEARN CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000101379955 569795391 /nfs/dbraw/zinc/79/53/91/569795391.db2.gz ZXYRATBAPQJRSI-ZXPTYKNPSA-N 0 0 493.632 7.333 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N/c1ccc(C)c(C)c1 ZINC000101400218 569796345 /nfs/dbraw/zinc/79/63/45/569796345.db2.gz FZRZWCLOZPIIAS-CMNMZUORSA-N 0 0 460.555 5.974 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3cc(C)cc(C)c3)c2C)C1=O ZINC000101404891 569796807 /nfs/dbraw/zinc/79/68/07/569796807.db2.gz PWHNIOPRBVVLGO-PCLIKHOPSA-N 0 0 486.637 6.563 50 30 JKEARN C[C@H](NC(=O)Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(C#N)cc2)c1)c1ccccc1 ZINC000037600647 569796957 /nfs/dbraw/zinc/79/69/57/569796957.db2.gz KHPKYPXCFFJLTB-QHCPKHFHSA-N 0 0 473.576 5.825 50 30 JKEARN C=CCN(C(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(C)=O)CC2)C1CCCC1 ZINC000037604132 569798342 /nfs/dbraw/zinc/79/83/42/569798342.db2.gz IZKIEEKSZIRDGY-VSGBNLITSA-N 0 0 478.608 5.434 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3cccc(C)c3C)c2C)C1=O ZINC000101463200 569798522 /nfs/dbraw/zinc/79/85/22/569798522.db2.gz COLINHOOHHXWAG-PCLIKHOPSA-N 0 0 486.637 6.563 50 30 JKEARN C=CCN(C(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)CC)CC2)C1CCCC1 ZINC000037604624 569798567 /nfs/dbraw/zinc/79/85/67/569798567.db2.gz JXQJPQLPHYYOET-XRKRLSELSA-N 0 0 492.635 5.824 50 30 JKEARN CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC ZINC000101488681 569799550 /nfs/dbraw/zinc/79/95/50/569799550.db2.gz LCMBCJFAKQBFGZ-DHFJEHPKSA-N 0 0 496.736 7.796 50 30 JKEARN C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1O ZINC000038159657 569799599 /nfs/dbraw/zinc/79/95/99/569799599.db2.gz BLWOCAJHVMWRDD-BOPFTXTBSA-N 0 0 485.334 5.097 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000101645618 569802348 /nfs/dbraw/zinc/80/23/48/569802348.db2.gz XJACCUPVJPUKKL-JTNUTMTLSA-N 0 0 451.375 5.503 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)cc1 ZINC000101727548 569803463 /nfs/dbraw/zinc/80/34/63/569803463.db2.gz IEHBHNPOMYNZAJ-FQEVSTJZSA-N 0 0 473.581 5.060 50 30 JKEARN O=C(Cn1cc(/C=C2\S/C(=N/C3CCCC3)N(C3CCCC3)C2=O)c2ccccc21)N1CCCC1 ZINC000101735265 569803500 /nfs/dbraw/zinc/80/35/00/569803500.db2.gz PMXUWSXABTWVMY-JLYGMLMHSA-N 0 0 490.673 5.421 50 30 JKEARN COc1ccc(OC)c(NC(=O)c2c(/N=C/c3ccc(C)o3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 ZINC000101892693 569807482 /nfs/dbraw/zinc/80/74/82/569807482.db2.gz QJMALFKDIMJETB-HVAQTUQNSA-N 0 0 480.630 6.821 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)c1cc(O)c2ccccc2c1O ZINC000101902242 569807698 /nfs/dbraw/zinc/80/76/98/569807698.db2.gz SLQNQCAJWLUQID-UHFFFAOYSA-N 0 0 455.683 8.242 50 30 JKEARN O=C1c2ccccc2C(=O)N1S/C(Cl)=N/C1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F ZINC000102038804 569809150 /nfs/dbraw/zinc/80/91/50/569809150.db2.gz HJRKTUSROJOCOS-KBKYJPHKSA-N 0 0 482.711 5.262 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(Cl)c3)N(c3ccc(F)cc3)C1=O)S2 ZINC000102144977 569810199 /nfs/dbraw/zinc/81/01/99/569810199.db2.gz JIMLVCDQURSHSO-RMEKRLHFSA-N 0 0 498.004 6.666 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccc(F)cc3)C1=O)S2 ZINC000102145010 569810210 /nfs/dbraw/zinc/81/02/10/569810210.db2.gz XVZDDEFZQDOAGY-SMTACHQSSA-N 0 0 477.586 5.882 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3)N(CCc3ccccc3)C1=O)S2 ZINC000102143555 569810226 /nfs/dbraw/zinc/81/02/26/569810226.db2.gz LPCLHJVXKQLTBM-SCMILFJUSA-N 0 0 473.623 5.912 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2ccc(Cl)cc2)N(C2CCCCC2)C1=O ZINC000102147750 569810260 /nfs/dbraw/zinc/81/02/60/569810260.db2.gz FTVUJOUNKTZJCY-KZKDCJJISA-N 0 0 490.481 7.300 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\CCc3ccccc3)N(c3ccc(O)cc3)C1=O)S2 ZINC000102153533 569810300 /nfs/dbraw/zinc/81/03/00/569810300.db2.gz SUTDFKYSUJTEGJ-SCMILFJUSA-N 0 0 489.622 5.491 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(O)cc3)N(c3ccc(O)cc3)C1=O)S2 ZINC000102158592 569810318 /nfs/dbraw/zinc/81/03/18/569810318.db2.gz YRNSRNMSLAKMEB-QDJRPKQISA-N 0 0 477.567 5.285 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102169038 569810422 /nfs/dbraw/zinc/81/04/22/569810422.db2.gz NWJHSKOEAXSLKO-NPJIAGGLSA-N 0 0 474.532 5.186 50 30 JKEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102169871 569810579 /nfs/dbraw/zinc/81/05/79/569810579.db2.gz HMSFEFBBPONDJL-NXLSWJSLSA-N 0 0 476.960 5.392 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C ZINC000102175352 569810751 /nfs/dbraw/zinc/81/07/51/569810751.db2.gz BLSHUMBNZDPTEB-IUKMQXEJSA-N 0 0 474.532 5.186 50 30 JKEARN O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ncc(C(F)(F)F)cc1Cl ZINC000102190935 569810925 /nfs/dbraw/zinc/81/09/25/569810925.db2.gz AXOXQVKEFUQJEN-UHFFFAOYSA-N 0 0 494.697 5.587 50 30 JKEARN CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCCCC1 ZINC000102221878 569811056 /nfs/dbraw/zinc/81/10/56/569811056.db2.gz RWUYBRUQHZSPTC-KXMZLSCPSA-N 0 0 470.126 6.735 50 30 JKEARN CC1(C)C(=S)N(c2ccccc2Cl)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCOCC1 ZINC000102221916 569811077 /nfs/dbraw/zinc/81/10/77/569811077.db2.gz WJXZSBUCGKLOAJ-GTKGRHSTSA-N 0 0 472.098 5.582 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000102327274 569812426 /nfs/dbraw/zinc/81/24/26/569812426.db2.gz KPJUUGCWQZJZMU-BDTNDASRSA-N 0 0 490.673 5.695 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 ZINC000039945573 569812436 /nfs/dbraw/zinc/81/24/36/569812436.db2.gz ODSSDTBFHAYYMD-BECYUARWSA-N 0 0 468.766 8.596 50 30 JKEARN CC(C)Oc1ccc(Br)cc1/C=C1/S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000102377617 569812689 /nfs/dbraw/zinc/81/26/89/569812689.db2.gz ZAINKZDLZHRJMC-VDQGFZQOSA-N 0 0 493.426 7.045 50 30 JKEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccccc2OC)n1C1CCCCC1 ZINC000039976022 569812754 /nfs/dbraw/zinc/81/27/54/569812754.db2.gz BZCJQSVTSAYCOB-UHFFFAOYSA-N 0 0 482.675 5.827 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(Br)cc1 ZINC000102449835 569813295 /nfs/dbraw/zinc/81/32/95/569813295.db2.gz TTZOFSHYZBCAQM-IBGZPJMESA-N 0 0 464.363 5.129 50 30 JKEARN Cc1[n-]n(-c2ccccc2)c(=S)c1C=[NH+]CCC[NH+]=Cc1c(C)[n-]n(-c2ccccc2)c1=S ZINC000102655786 569815335 /nfs/dbraw/zinc/81/53/35/569815335.db2.gz AFSMTLISLHXATG-WVZLMVLXSA-N 0 0 474.659 5.180 50 30 JKEARN N#C[C@@H](C(=O)c1cc2c(s1)-c1ccccc1CC2)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000040162364 569822981 /nfs/dbraw/zinc/82/29/81/569822981.db2.gz VQTGVHQCODRNET-KRWDZBQOSA-N 0 0 457.580 5.181 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102857155 569824589 /nfs/dbraw/zinc/82/45/89/569824589.db2.gz KAECQKCDAJFPEQ-MRJHHRETSA-N 0 0 460.486 5.070 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000102857189 569824611 /nfs/dbraw/zinc/82/46/11/569824611.db2.gz ANKOZLOQVUGXEM-MOBKVPTQSA-N 0 0 474.513 5.460 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102860470 569824800 /nfs/dbraw/zinc/82/48/00/569824800.db2.gz ASRCRCSQFIRTGO-MOBKVPTQSA-N 0 0 488.634 6.590 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000102861686 569824980 /nfs/dbraw/zinc/82/49/80/569824980.db2.gz PUANGZHISMKGFN-HFEWCJDKSA-N 0 0 458.514 5.679 50 30 JKEARN Cc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102863083 569825140 /nfs/dbraw/zinc/82/51/40/569825140.db2.gz IMLXLLDUTGNMKX-JBCNATCCSA-N 0 0 478.932 6.024 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(F)c3)sc2c1 ZINC000102863208 569825161 /nfs/dbraw/zinc/82/51/61/569825161.db2.gz IANOYSODGDSCSS-YDJIHCHBSA-N 0 0 480.542 5.522 50 30 JKEARN CCCOc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102862622 569825244 /nfs/dbraw/zinc/82/52/44/569825244.db2.gz QEUBWQWBBAINCA-JBCNATCCSA-N 0 0 497.345 5.161 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000102864941 569825609 /nfs/dbraw/zinc/82/56/09/569825609.db2.gz ZBBYFGPIURDSAY-ZHHPLPSFSA-N 0 0 486.549 5.330 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1C ZINC000102868969 569825723 /nfs/dbraw/zinc/82/57/23/569825723.db2.gz HEERTFCUCUHPSX-AYWGPLOBSA-N 0 0 488.540 5.687 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102873932 569826075 /nfs/dbraw/zinc/82/60/75/569826075.db2.gz DKRHQVNBEMSQAC-AYWGPLOBSA-N 0 0 486.549 5.330 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102875796 569826435 /nfs/dbraw/zinc/82/64/35/569826435.db2.gz DXBDLTNNHAQFEW-IAMBOQNYSA-N 0 0 474.538 5.449 50 30 JKEARN Cc1cc(C)c(C(=O)C=C2Nc3ccccc3NC2=CC(=O)c2c(C)cc(C)cc2C)c(C)c1 ZINC000102882484 569826521 /nfs/dbraw/zinc/82/65/21/569826521.db2.gz MDVZJSKUFBTINT-RYQLWAFASA-N 0 0 450.582 6.908 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102927698 569826933 /nfs/dbraw/zinc/82/69/33/569826933.db2.gz CDQWSMFJDQMGHD-LODGOHBISA-N 0 0 497.591 5.463 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102928981 569827396 /nfs/dbraw/zinc/82/73/96/569827396.db2.gz UJSAITMZOOQINS-MOBKVPTQSA-N 0 0 474.607 6.416 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000102928860 569827434 /nfs/dbraw/zinc/82/74/34/569827434.db2.gz XIWSTYFKTWSQQX-LFVOPCPISA-N 0 0 452.601 5.745 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102929075 569827593 /nfs/dbraw/zinc/82/75/93/569827593.db2.gz HAWXUUKTFPRYGW-SELCWUDQSA-N 0 0 454.737 5.105 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000102929739 569827902 /nfs/dbraw/zinc/82/79/02/569827902.db2.gz CUCVZVPPCRQSJM-ZHHPLPSFSA-N 0 0 470.550 5.630 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102930858 569828242 /nfs/dbraw/zinc/82/82/42/569828242.db2.gz WXOPRGPBFOSOSV-JLPDLQRYSA-N 0 0 483.564 5.421 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102930857 569828288 /nfs/dbraw/zinc/82/82/88/569828288.db2.gz WXOPRGPBFOSOSV-NGAXIMOQSA-N 0 0 483.564 5.421 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102931906 569828571 /nfs/dbraw/zinc/82/85/71/569828571.db2.gz XFNUQMOXKWBZJW-NHFXJNLRSA-N 0 0 468.962 5.438 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102931928 569828621 /nfs/dbraw/zinc/82/86/21/569828621.db2.gz GAMSXWJMNNCKEN-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102932807 569828851 /nfs/dbraw/zinc/82/88/51/569828851.db2.gz DWQVJWWNQXPZSZ-MOBKVPTQSA-N 0 0 456.523 5.240 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102933170 569829046 /nfs/dbraw/zinc/82/90/46/569829046.db2.gz BBEYTQMGOHPWPO-JBCNATCCSA-N 0 0 471.494 5.139 50 30 JKEARN Cc1c(C2=CC[C@@H](C)CC2)c2ccccn2c1/C(=N/S(=O)(=O)c1cccs1)c1ccccc1 ZINC000102941254 569829604 /nfs/dbraw/zinc/82/96/04/569829604.db2.gz DXNSUPQWXHQJRE-YFYPRNRCSA-N 0 0 474.651 6.739 50 30 JKEARN Cc1c(C2=CC[C@H](C)CC2)c2ccccn2c1/C(=N/S(=O)(=O)c1cccs1)c1ccccc1 ZINC000102941251 569829629 /nfs/dbraw/zinc/82/96/29/569829629.db2.gz DXNSUPQWXHQJRE-QJBTZEIISA-N 0 0 474.651 6.739 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000102947848 569829706 /nfs/dbraw/zinc/82/97/06/569829706.db2.gz XLYZDPLKRUKFOH-ULJHMMPZSA-N 0 0 473.038 5.399 50 30 JKEARN COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)c2ccccc2)c1 ZINC000102957654 569829920 /nfs/dbraw/zinc/82/99/20/569829920.db2.gz LWIVKPKQRDCQFA-NSFRLNINSA-N 0 0 498.457 5.289 50 30 JKEARN CCc1cc(C(=O)OC)c(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)s1 ZINC000102962433 569830184 /nfs/dbraw/zinc/83/01/84/569830184.db2.gz FLYKHZWACCCHKH-DDJBQFQUSA-N 0 0 493.610 5.262 50 30 JKEARN CCc1cc(C(=O)OC)c(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)s1 ZINC000102962430 569830186 /nfs/dbraw/zinc/83/01/86/569830186.db2.gz FLYKHZWACCCHKH-ZELGORGJSA-N 0 0 493.610 5.262 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccco1)C(C)C ZINC000102990963 569830669 /nfs/dbraw/zinc/83/06/69/569830669.db2.gz SKKMGXHGXXIKIJ-NDEPHWFRSA-N 0 0 461.606 6.104 50 30 JKEARN CCCCCCCC(=O)N1CCCN(c2nc([C@@H](C)CCC)nc3c2cnn3-c2ccccc2)CC1 ZINC000102992220 569830788 /nfs/dbraw/zinc/83/07/88/569830788.db2.gz YEFLLAKQSKGZIO-QHCPKHFHSA-N 0 0 490.696 6.118 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc([C@@H](C)CCC)nc3c2cnn3-c2ccccc2)CC1 ZINC000102992414 569830843 /nfs/dbraw/zinc/83/08/43/569830843.db2.gz ACFHSGRTWZXZRW-QFIPXVFZSA-N 0 0 476.669 5.728 50 30 JKEARN CCCCCCCC(=O)N(CCOC)CC(=O)N1CCc2sccc2[C@H]1c1ccc(F)cc1 ZINC000102991412 569830846 /nfs/dbraw/zinc/83/08/46/569830846.db2.gz WJQNHTVMSMPKQI-AREMUKBSSA-N 0 0 474.642 5.197 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1 ZINC000102996295 569830920 /nfs/dbraw/zinc/83/09/20/569830920.db2.gz MSZLVVNIGYFVBQ-QFIPXVFZSA-N 0 0 482.625 5.761 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)[C@@H](C)CC ZINC000102995486 569830948 /nfs/dbraw/zinc/83/09/48/569830948.db2.gz AXHTYRUNWVZUEJ-QFIPXVFZSA-N 0 0 474.686 6.794 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(N(CCCC)Cc2ccco2)c(C(=O)NCCC)c1 ZINC000102998382 569831089 /nfs/dbraw/zinc/83/10/89/569831089.db2.gz VFJHKUSXMBVCKJ-UHFFFAOYSA-N 0 0 483.697 7.305 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(C)cc2)n1 ZINC000102998276 569831090 /nfs/dbraw/zinc/83/10/90/569831090.db2.gz SGLXVYTVNZMLPF-DNQXCXABSA-N 0 0 499.721 6.328 50 30 JKEARN CCCCCCCCCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(C)cc2)n1 ZINC000102998274 569831091 /nfs/dbraw/zinc/83/10/91/569831091.db2.gz SGLXVYTVNZMLPF-ZEQRLZLVSA-N 0 0 499.721 6.328 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2)n1 ZINC000102998288 569831096 /nfs/dbraw/zinc/83/10/96/569831096.db2.gz FRFVHFNWXKMUID-DHIUTWEWSA-N 0 0 485.694 6.020 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@H]2NC(=O)N(CCC)C(C)=C2C(=O)OC)c1 ZINC000102998535 569831136 /nfs/dbraw/zinc/83/11/36/569831136.db2.gz QHEJMCSSNPDWFK-XMMPIXPASA-N 0 0 457.615 5.689 50 30 JKEARN CCCCCCCCCCC(=O)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000102998943 569831246 /nfs/dbraw/zinc/83/12/46/569831246.db2.gz NLXZNNFIQCDCHL-UHFFFAOYSA-N 0 0 464.694 6.468 50 30 JKEARN CCCCCCCCCCCCCC(=O)N(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(C)C ZINC000103000565 569831281 /nfs/dbraw/zinc/83/12/81/569831281.db2.gz HYPCXGPEFIPABQ-UHFFFAOYSA-N 0 0 496.736 7.747 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N2CCC(c3cn(CCCCC)c4ccccc34)CC2)cc1 ZINC000103016929 569831845 /nfs/dbraw/zinc/83/18/45/569831845.db2.gz JYHIHYKCQDGOAY-UHFFFAOYSA-N 0 0 488.716 8.201 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N[C@@H]2C=C[C@@H]([C@H](C(=O)OC)c3ccc(OC)cc3)C2)cc1 ZINC000103016964 569831847 /nfs/dbraw/zinc/83/18/47/569831847.db2.gz QVTTUCDVTTWMGV-FKCDAAJZSA-N 0 0 479.617 5.676 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@H](C(=O)OCC)c3cccc(OC)c3)C2)cc1 ZINC000103016985 569831855 /nfs/dbraw/zinc/83/18/55/569831855.db2.gz UUVVLUZZEZAPOC-BXTSTYNKSA-N 0 0 493.644 6.066 50 30 JKEARN CCCCCCCOc1ccc(NC(=O)N2CC(=O)N3CCc4ccc(Cl)cc4[C@@H]3C2)cc1 ZINC000103017469 569831868 /nfs/dbraw/zinc/83/18/68/569831868.db2.gz OANWDUWWUBNCMY-DEOSSOPVSA-N 0 0 470.013 5.663 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@H]1NC(=O)N[C@@H]1C ZINC000103028829 569831995 /nfs/dbraw/zinc/83/19/95/569831995.db2.gz LPZXTQNJJLOMQX-BSLALVQMSA-N 0 0 487.431 5.916 50 30 JKEARN COc1ccc(-c2cc(C(=O)N3CCS/C3=N\Cc3ccccc3)c3ccccc3n2)cc1 ZINC000103025008 569832005 /nfs/dbraw/zinc/83/20/05/569832005.db2.gz XTLMEOSPCXZEFL-DQSJHHFOSA-N 0 0 453.567 5.656 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@@H]1NC(=O)N[C@@H]1C ZINC000103028836 569832112 /nfs/dbraw/zinc/83/21/12/569832112.db2.gz LPZXTQNJJLOMQX-CNDZOEFASA-N 0 0 487.431 5.916 50 30 JKEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2C1=O ZINC000103095817 569832796 /nfs/dbraw/zinc/83/27/96/569832796.db2.gz KIJJTGAEGOWSGW-OLFWJLLRSA-N 0 0 468.534 5.219 50 30 JKEARN C[C@H](OC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc(O)cc1)CC2)C(=O)NC1(C#N)CCCCC1 ZINC000103140794 569833241 /nfs/dbraw/zinc/83/32/41/569833241.db2.gz TUAFYFNDFKTPAX-AJNNJPABSA-N 0 0 495.579 5.315 50 30 JKEARN C[C@H](OC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccco1)CC2)C(=O)NC1(C#N)CCCCC1 ZINC000103139089 569833265 /nfs/dbraw/zinc/83/32/65/569833265.db2.gz XCXORZFFKUXTPE-ORKPOYISSA-N 0 0 469.541 5.203 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000103143705 569833362 /nfs/dbraw/zinc/83/33/62/569833362.db2.gz BYNFNQYEJCSYQS-MOBKVPTQSA-N 0 0 492.399 5.549 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000103143740 569833369 /nfs/dbraw/zinc/83/33/69/569833369.db2.gz DSDFYUPLVGMRIJ-CZNAVJSXSA-N 0 0 493.644 5.930 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000103143777 569833384 /nfs/dbraw/zinc/83/33/84/569833384.db2.gz TZOGTCFCUROYOO-AYWGPLOBSA-N 0 0 471.981 5.286 50 30 JKEARN CCCCCCCCCCCCCC(=O)N(CCCOCC)CC(=O)Nc1nc(C)cs1 ZINC000103210325 569833878 /nfs/dbraw/zinc/83/38/78/569833878.db2.gz XCANFDUJLUGFTI-UHFFFAOYSA-N 0 0 467.720 6.346 50 30 JKEARN O=C1c2ccccc2C(NS(=O)(=O)c2ccc(Cl)cc2)=CC1=Nc1ccc(Cl)c(Cl)c1 ZINC000103321401 569834545 /nfs/dbraw/zinc/83/45/45/569834545.db2.gz UIUNNAJAPWAYGQ-OOAXWGSJSA-N 0 0 491.783 6.017 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cc(-c2onc3c2CCc2ccccc2-3)ccc1OC ZINC000103401610 569834875 /nfs/dbraw/zinc/83/48/75/569834875.db2.gz KLSJNXPNCSGBJK-UHFFFAOYSA-N 0 0 474.645 7.975 50 30 JKEARN CCOc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OCC)c1 ZINC000103701268 569837234 /nfs/dbraw/zinc/83/72/34/569837234.db2.gz LDNMEMGQNOXGLQ-GIEPNVOJSA-N 0 0 472.610 6.157 50 30 JKEARN CCCCc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 ZINC000103746784 569837661 /nfs/dbraw/zinc/83/76/61/569837661.db2.gz CHLWBEYRRDCNHM-RMLRFSFXSA-N 0 0 462.546 5.539 50 30 JKEARN Cc1ccc(SC2=C/C(=N/S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc3C2=O)cc1 ZINC000103746872 569837665 /nfs/dbraw/zinc/83/76/65/569837665.db2.gz QIXQPNNJVUITPP-VYIQYICTSA-N 0 0 461.608 5.971 50 30 JKEARN COc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000103748292 569837688 /nfs/dbraw/zinc/83/76/88/569837688.db2.gz PKRQTBFZRZQBJU-WPWMEQJKSA-N 0 0 484.468 6.798 50 30 JKEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000103746216 569837707 /nfs/dbraw/zinc/83/77/07/569837707.db2.gz QVENJAPXZCLLRJ-RMLRFSFXSA-N 0 0 474.582 5.363 50 30 JKEARN CCOc1cc(Br)c(Br)c(/C=N/c2cccc(C(F)(F)F)c2)c1O ZINC000103761741 569837764 /nfs/dbraw/zinc/83/77/64/569837764.db2.gz SIPXRIJMUUJNGD-GZIVZEMBSA-N 0 0 467.079 6.085 50 30 JKEARN C=CCOc1ccc(C=C2SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OC ZINC000103771347 569838112 /nfs/dbraw/zinc/83/81/12/569838112.db2.gz NVNFSFOGGCAEHV-CJLVFECKSA-N 0 0 481.570 5.202 50 30 JKEARN Cc1[n-]n(-c2ccccc2)c(=S)c1C=[NH+]CCCC[NH+]=Cc1c(C)[n-]n(-c2ccccc2)c1=S ZINC000103835097 569838348 /nfs/dbraw/zinc/83/83/48/569838348.db2.gz CUHRLGIXQBFZED-XUIWWLCJSA-N 0 0 488.686 5.570 50 30 JKEARN CC(C)(C)OC(=O)N[C@@H](CN=Nc1nc(-c2ccc(Cl)cc2)cs1)Cc1ccccc1 ZINC000043761409 569838390 /nfs/dbraw/zinc/83/83/90/569838390.db2.gz SRYPCDYIBPQQPA-RUDKWAFVSA-N 0 0 456.999 5.997 50 30 JKEARN O=C1/C(=C\c2ccc(Sc3ncccn3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000103847838 569838539 /nfs/dbraw/zinc/83/85/39/569838539.db2.gz IUHIZZALYBMSOJ-RMKRFDHFSA-N 0 0 484.606 5.894 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000103854541 569838619 /nfs/dbraw/zinc/83/86/19/569838619.db2.gz OXEWUFKNUDNEBS-AYWGPLOBSA-N 0 0 491.927 5.152 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000043764369 569838659 /nfs/dbraw/zinc/83/86/59/569838659.db2.gz NUJHJBOKCDRZRN-GVAUOCQISA-N 0 0 480.911 5.532 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@@H]2c1ccc(Cl)cc1Cl ZINC000044858648 569839333 /nfs/dbraw/zinc/83/93/33/569839333.db2.gz JANPFLSZSYRRFD-JOCHJYFZSA-N 0 0 499.373 6.239 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000044858654 569839355 /nfs/dbraw/zinc/83/93/55/569839355.db2.gz IACJCABRBVRQGM-HSZRJFAPSA-N 0 0 495.410 6.409 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@H]2c1ccc(Cl)cc1Cl ZINC000044858645 569839375 /nfs/dbraw/zinc/83/93/75/569839375.db2.gz JANPFLSZSYRRFD-QFIPXVFZSA-N 0 0 499.373 6.239 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@@H]2c2ccccc2Cl)C1 ZINC000044858776 569839462 /nfs/dbraw/zinc/83/94/62/569839462.db2.gz DCVUIHLEFLYWBB-JOCHJYFZSA-N 0 0 464.928 5.586 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccccc2C)cc1 ZINC000044858778 569839465 /nfs/dbraw/zinc/83/94/65/569839465.db2.gz YXCCRQRRVCBGJS-VWLOTQADSA-N 0 0 470.573 5.501 50 30 JKEARN Cc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccccc2Cl)c1 ZINC000044859024 569839488 /nfs/dbraw/zinc/83/94/88/569839488.db2.gz MXTGSTVFMGSGED-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN CCOc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000044858746 569839496 /nfs/dbraw/zinc/83/94/96/569839496.db2.gz YGRSMCMUQUCVRE-VWLOTQADSA-N 0 0 470.573 5.501 50 30 JKEARN CCOc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000044858743 569839497 /nfs/dbraw/zinc/83/94/97/569839497.db2.gz YGRSMCMUQUCVRE-RUZDIDTESA-N 0 0 470.573 5.501 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(F)c(F)c2)cc1C ZINC000044858965 569839509 /nfs/dbraw/zinc/83/95/09/569839509.db2.gz IYIKRJXAOPYVKK-DEOSSOPVSA-N 0 0 476.527 5.689 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(Br)cc2)cc1C ZINC000044859327 569839559 /nfs/dbraw/zinc/83/95/59/569839559.db2.gz XEJBCSAVFAWNRK-HSZRJFAPSA-N 0 0 491.389 5.537 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(F)c(F)c2)cc1 ZINC000044859352 569839565 /nfs/dbraw/zinc/83/95/65/569839565.db2.gz IWMGXFIGIJCBGX-QHCPKHFHSA-N 0 0 462.500 5.380 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1 ZINC000044859168 569839568 /nfs/dbraw/zinc/83/95/68/569839568.db2.gz LJRTVPVFZWOLAB-XMMPIXPASA-N 0 0 456.546 5.111 50 30 JKEARN CCN(Cc1ccccc1)c1ccc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000044973835 569839871 /nfs/dbraw/zinc/83/98/71/569839871.db2.gz QQEMCQOTIDCHCM-OAQYLSRUSA-N 0 0 458.587 5.436 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3)nc(N)c1[C@@H]2c1cccnc1 ZINC000044973626 569839873 /nfs/dbraw/zinc/83/98/73/569839873.db2.gz BCLOCCFKCHBZPR-LJQANCHMSA-N 0 0 461.566 5.086 50 30 JKEARN CCOc1cc(C(=O)N/C(=N/c2cccc(Cl)c2)NCc2ccncc2)cc(OCC)c1OCC ZINC000045939802 569840323 /nfs/dbraw/zinc/84/03/23/569840323.db2.gz BITNJFVHOXZENO-UHFFFAOYSA-N 0 0 496.995 5.138 50 30 JKEARN CCCCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc([C@@H](C)CC)cc2)cc1 ZINC000045940293 569840462 /nfs/dbraw/zinc/84/04/62/569840462.db2.gz KOTLYIOHQUPHLD-NRFANRHFSA-N 0 0 458.606 6.172 50 30 JKEARN CCOc1cc(C(=O)N=C(NCc2ccncc2)Nc2ccc(CC)cc2)cc(OCC)c1OCC ZINC000045940574 569840472 /nfs/dbraw/zinc/84/04/72/569840472.db2.gz JQXKXKAFKUYVBU-UHFFFAOYSA-N 0 0 490.604 5.238 50 30 JKEARN COc1ccc(-c2[n-]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2cccc(Cl)c2)cc1 ZINC000104123331 569841230 /nfs/dbraw/zinc/84/12/30/569841230.db2.gz WACVSEJSZOGSTP-CVKSISIWSA-N 0 0 462.893 5.956 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000104132010 569841685 /nfs/dbraw/zinc/84/16/85/569841685.db2.gz YQDUGMGWVWPHCD-YDJIHCHBSA-N 0 0 468.734 5.729 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC(=O)Cc2ccccc2)c1 ZINC000104151287 569842143 /nfs/dbraw/zinc/84/21/43/569842143.db2.gz BDDRLEDZKLUSQW-HHHXNRCGSA-N 0 0 489.571 6.613 50 30 JKEARN CCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=NNc1ccccc1 ZINC000104156067 569842167 /nfs/dbraw/zinc/84/21/67/569842167.db2.gz YLACYFKAQKHWPB-PNHLSOANSA-N 0 0 474.473 5.695 50 30 JKEARN O=C([O-])c1cccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000046022018 569842414 /nfs/dbraw/zinc/84/24/14/569842414.db2.gz INRPYVUGMAPRPV-UHFFFAOYSA-N 0 0 496.533 5.236 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000046021965 569842439 /nfs/dbraw/zinc/84/24/39/569842439.db2.gz BVZFKDNPNGNIHB-UHFFFAOYSA-N 0 0 496.533 5.502 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000104187079 569842554 /nfs/dbraw/zinc/84/25/54/569842554.db2.gz XVPUENCFDBYGFL-NPJIAGGLSA-N 0 0 465.590 5.050 50 30 JKEARN CCOCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)S/C1=N/c1ccccc1 ZINC000104228631 569843578 /nfs/dbraw/zinc/84/35/78/569843578.db2.gz ABXUIDJYQYCPGS-FCLXHUHZSA-N 0 0 488.657 5.801 50 30 JKEARN C=CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105002062 569848845 /nfs/dbraw/zinc/84/88/45/569848845.db2.gz ARJWQCZCNHADFZ-ZJSXRUAMSA-N 0 0 479.621 5.146 50 30 JKEARN C=CCC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@H](C)CC ZINC000105002107 569848975 /nfs/dbraw/zinc/84/89/75/569848975.db2.gz XVBZZLWECWBRRH-GGAORHGYSA-N 0 0 463.622 5.816 50 30 JKEARN O=C(Nc1ccc2c(c1)OCCO2)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000049629676 569849893 /nfs/dbraw/zinc/84/98/93/569849893.db2.gz TXCBEXOSHUQRNL-LJAQVGFWSA-N 0 0 464.565 6.490 50 30 JKEARN O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc32)cs1 ZINC000049770901 569850150 /nfs/dbraw/zinc/85/01/50/569850150.db2.gz ZNXSZOVSAJCIBI-OAQYLSRUSA-N 0 0 460.559 5.488 50 30 JKEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCc2ccccc2)CC1 ZINC000052538843 569852324 /nfs/dbraw/zinc/85/23/24/569852324.db2.gz ZFHIKNWOVUHUQF-UHFFFAOYSA-N 0 0 451.618 5.375 50 30 JKEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](CCOc2ccc(C)cc2)CC1 ZINC000052538855 569852349 /nfs/dbraw/zinc/85/23/49/569852349.db2.gz ROHVQTKJAJHUIB-UHFFFAOYSA-N 0 0 481.644 5.520 50 30 JKEARN CCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000051366918 569852382 /nfs/dbraw/zinc/85/23/82/569852382.db2.gz WZMLRHOGDCCBTN-VAVHGKRESA-N 0 0 474.424 5.400 50 30 JKEARN CCCCCCCSc1nnc2c3sc4nc(C(C)C)c5c(c4c3ncn12)CCCC5 ZINC000053290326 569852412 /nfs/dbraw/zinc/85/24/12/569852412.db2.gz OHOFXNQZYFWBDJ-UHFFFAOYSA-N 0 0 453.681 6.952 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C ZINC000105262039 569852766 /nfs/dbraw/zinc/85/27/66/569852766.db2.gz LDTJLMXPRPQLOJ-RFUGJTQQSA-N 0 0 466.629 6.526 50 30 JKEARN CCC[C@@H]1[C@H](c2ccc(OC)cc2)[NH2+][C@H](c2ccc(OC)cc2)C[C@@]1(O)C#Cc1ccccc1 ZINC000106587193 569854366 /nfs/dbraw/zinc/85/43/66/569854366.db2.gz BKJQDSATKUPWJM-RYTSNQFKSA-N 0 0 455.598 5.679 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000107175079 569856260 /nfs/dbraw/zinc/85/62/60/569856260.db2.gz USXPEFIPTBHOJD-NXNJFABFSA-N 0 0 468.940 5.274 50 30 JKEARN O=C(/C=C\c1ccc(OCc2ccc(F)cc2)cc1)c1ccc(OC(=O)c2cccs2)cc1 ZINC000107981034 569858184 /nfs/dbraw/zinc/85/81/84/569858184.db2.gz BWNLVXVRDDTBPC-APSNUPSMSA-N 0 0 458.510 6.582 50 30 JKEARN O=C(NC1CCCCC1)c1c2c(sc1/N=C/c1ccc(N3CCOCC3)cc1)CCCC2 ZINC000108962858 569860046 /nfs/dbraw/zinc/86/00/46/569860046.db2.gz BFSAVXXVCWWPKV-OVVQPSECSA-N 0 0 451.636 5.277 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000111972360 569861118 /nfs/dbraw/zinc/86/11/18/569861118.db2.gz BOJQLQDQYTVLEN-CJAUYULYSA-N 0 0 456.567 5.454 50 30 JKEARN Cc1ccc(C=CC(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCCCC4)C3=O)cc2)cc1 ZINC000113563344 569861941 /nfs/dbraw/zinc/86/19/41/569861941.db2.gz XCFUYHLAOJNKHU-VTJDKEBTSA-N 0 0 478.639 5.027 50 30 JKEARN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118915801 569863105 /nfs/dbraw/zinc/86/31/05/569863105.db2.gz SWKQXKCKMLECFJ-FLALWUPLSA-N 0 0 456.755 8.391 50 30 JKEARN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118915802 569863106 /nfs/dbraw/zinc/86/31/06/569863106.db2.gz SWKQXKCKMLECFJ-GKAGQKETSA-N 0 0 456.755 8.391 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118927398 569863843 /nfs/dbraw/zinc/86/38/43/569863843.db2.gz QCXNNNINRUAKEF-PEKKHVCLSA-N 0 0 470.657 6.375 50 30 JKEARN CCCCCCCCNc1c([N+](=O)[O-])cc(C(Cl)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000135762013 569864502 /nfs/dbraw/zinc/86/45/02/569864502.db2.gz AAIBTNWSCACYKI-UHFFFAOYSA-N 0 0 479.805 6.834 50 30 JKEARN O=C1C=C(NCCCCCCNC2=CC(=O)C[C@H](c3ccccc3)C2)C[C@@H](c2ccccc2)C1 ZINC000137044238 569864822 /nfs/dbraw/zinc/86/48/22/569864822.db2.gz IEYGOBOKEARAOP-CLJLJLNGSA-N 0 0 456.630 5.787 50 30 JKEARN O=C1C=C(NCCCCCCNC2=CC(=O)C[C@@H](c3ccccc3)C2)C[C@H](c2ccccc2)C1 ZINC000137044340 569864837 /nfs/dbraw/zinc/86/48/37/569864837.db2.gz IEYGOBOKEARAOP-UIOOFZCWSA-N 0 0 456.630 5.787 50 30 JKEARN Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 ZINC000137645594 569865074 /nfs/dbraw/zinc/86/50/74/569865074.db2.gz TWFMEZWEOBBCSZ-ISJGIBHGSA-N 0 0 483.593 5.167 50 30 JKEARN COc1cc2c(cc1OC)-c1cc(-c3cc(C)n(-c4ccccc4)c3C)c(C#N)c(=N)n1CC2 ZINC000150441586 569867987 /nfs/dbraw/zinc/86/79/87/569867987.db2.gz PHLZLIPZNJKDLP-UHFFFAOYSA-N 0 0 450.542 5.154 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3c4ccccc4ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000169616365 569868318 /nfs/dbraw/zinc/86/83/18/569868318.db2.gz WTCBYSIMAGWCCW-ZGIBFIJWSA-N 0 0 469.519 6.263 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(N2CCCC[C@H]2C)c(S(=O)(=O)N[C@@H](C)CC)c1 ZINC000169681714 569870793 /nfs/dbraw/zinc/87/07/93/569870793.db2.gz PXOUBCVBMMJMIP-VQTJNVASSA-N 0 0 451.677 5.441 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)CCC ZINC000169681681 569870812 /nfs/dbraw/zinc/87/08/12/569870812.db2.gz NRENJNWYLAWFJV-WIOPSUGQSA-N 0 0 470.679 5.025 50 30 JKEARN CCCCCCCCCO[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@H]1[C@@H]1COC2(CCCCC2)O1 ZINC000169682692 569871006 /nfs/dbraw/zinc/87/10/06/569871006.db2.gz AWHHNRKKGBUCLW-UBCNIHEASA-N 0 0 466.659 5.999 50 30 biogenic JKEARN Cc1cccn2c(=O)c(/C=N/c3ccc(SC(F)F)cc3)c(Sc3ccccc3)nc12 ZINC000170621875 569873217 /nfs/dbraw/zinc/87/32/17/569873217.db2.gz FGNACXJIJOYREX-VULFUBBASA-N 0 0 453.539 6.219 50 30 JKEARN COc1ccccc1N1C(=O)C[C@@H](Sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c2C#N)C1=O ZINC000215681052 569877364 /nfs/dbraw/zinc/87/73/64/569877364.db2.gz VTXAHCWHJFSWKN-HSZRJFAPSA-N 0 0 489.984 5.584 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nnc(-c2ccc(Cl)cc2)o1 ZINC000215678676 569877370 /nfs/dbraw/zinc/87/73/70/569877370.db2.gz RTJTXLGSXXTDJF-UHFFFAOYSA-N 0 0 472.879 6.635 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)c2C#N)cc1 ZINC000215682747 569877380 /nfs/dbraw/zinc/87/73/80/569877380.db2.gz IFXWHXBMUFINLB-WOJBJXKFSA-N 0 0 471.626 5.892 50 30 JKEARN COc1ccc(-c2cc(-c3cccc4ccccc43)nc(SCC(=O)N3CCCC3)c2C#N)cc1 ZINC000215680675 569877395 /nfs/dbraw/zinc/87/73/95/569877395.db2.gz KRKJGFIAFSCDBB-UHFFFAOYSA-N 0 0 479.605 6.164 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)c2C#N)cc1 ZINC000215682698 569877400 /nfs/dbraw/zinc/87/74/00/569877400.db2.gz IFXWHXBMUFINLB-PMACEKPBSA-N 0 0 471.626 5.892 50 30 JKEARN COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCCC3)c2C#N)c1 ZINC000215680467 569877402 /nfs/dbraw/zinc/87/74/02/569877402.db2.gz KJXDFAWRGGMJAM-UHFFFAOYSA-N 0 0 459.571 5.019 50 30 JKEARN O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000215721427 569877519 /nfs/dbraw/zinc/87/75/19/569877519.db2.gz ZPDAFLFPSPZXOJ-OPEKNORGSA-N 0 0 450.778 6.523 50 30 JKEARN C[C@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1c(F)c(F)cc(F)c1F ZINC000215719877 569877526 /nfs/dbraw/zinc/87/75/26/569877526.db2.gz IDIUGKKTDUAHNM-WCJGGXHISA-N 0 0 467.875 6.161 50 30 JKEARN CC(=O)c1cc2c(cc1NC(=O)CSc1ccc(N=Cc3cccnc3Cl)cc1)OCO2 ZINC000215719179 569877527 /nfs/dbraw/zinc/87/75/27/569877527.db2.gz PYDUFODLRUWNHJ-KBKYJPHKSA-N 0 0 467.934 5.148 50 30 JKEARN CC[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1cccc(Cl)c1C ZINC000215718615 569877541 /nfs/dbraw/zinc/87/75/41/569877541.db2.gz XGRWRNJSFGCXHY-SODVTCOWSA-N 0 0 458.414 6.957 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cn2)nc(-c2ccccc2)cc1C(F)(F)F ZINC000215713439 569877560 /nfs/dbraw/zinc/87/75/60/569877560.db2.gz WUZJUYVTTJVBCK-UHFFFAOYSA-N 0 0 482.409 5.784 50 30 JKEARN Cc1ccc(C)c(NC(=O)[C@@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)c1 ZINC000215723609 569877580 /nfs/dbraw/zinc/87/75/80/569877580.db2.gz ZOTQKMRIJTVPOH-IAEWTUJKSA-N 0 0 486.040 7.575 50 30 JKEARN O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1ccc(Br)cc1 ZINC000215724196 569877592 /nfs/dbraw/zinc/87/75/92/569877592.db2.gz LOTDQFCRFNPDNU-WYMPLXKRSA-N 0 0 460.784 5.979 50 30 JKEARN C[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000215724436 569877603 /nfs/dbraw/zinc/87/76/03/569877603.db2.gz MPWWHMPWSGXBFF-NQSIAPAJSA-N 0 0 495.073 6.663 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1ccccc1 ZINC000215737168 569877644 /nfs/dbraw/zinc/87/76/44/569877644.db2.gz GUFQFXRFGNMYTD-UHFFFAOYSA-N 0 0 469.448 5.150 50 30 JKEARN C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)cc1)C3=O ZINC000217693229 569881096 /nfs/dbraw/zinc/88/10/96/569881096.db2.gz IKJJLAGPDKJIBV-VNEPXBKZSA-N 0 0 468.505 5.707 50 30 biogenic JKEARN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)cc1OC ZINC000217776002 569881530 /nfs/dbraw/zinc/88/15/30/569881530.db2.gz ARHPMVWHWIJASG-XGFHMTJNSA-N 0 0 498.531 5.716 50 30 biogenic JKEARN C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O ZINC000217985594 569882364 /nfs/dbraw/zinc/88/23/64/569882364.db2.gz GAFPEUNPQRYZDG-BRTCBXNNSA-N 0 0 469.493 5.102 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OC(F)F)c3)CC(=O)O4)C2=O)c1OC ZINC000218046873 569882493 /nfs/dbraw/zinc/88/24/93/569882493.db2.gz XGMQDGFSZWNWIT-UMUMUWHJSA-N 0 0 494.446 5.362 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)c1OC ZINC000218058386 569882633 /nfs/dbraw/zinc/88/26/33/569882633.db2.gz CMTOPFXWUAZJHN-DEYGKZMTSA-N 0 0 479.488 5.309 50 30 biogenic JKEARN COc1ccc(CCOc2cccc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c2)cc1 ZINC000218077642 569882637 /nfs/dbraw/zinc/88/26/37/569882637.db2.gz VWSBTIHHZMVBMT-QHCPKHFHSA-N 0 0 470.521 5.627 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)c1OC ZINC000218058331 569882638 /nfs/dbraw/zinc/88/26/38/569882638.db2.gz CMTOPFXWUAZJHN-CFKHXJFWSA-N 0 0 479.488 5.309 50 30 biogenic JKEARN C[C@H]1CC(C)(C)N(C)c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc21 ZINC000226074654 570036022 /nfs/dbraw/zinc/03/60/22/570036022.db2.gz GGQUTJJFSPKXBB-KRWDZBQOSA-N 0 0 460.662 6.382 50 30 JKEARN CCCCCCCC1CCC(C(=O)N[C@@H]([C@@H](O)Nc2ccccc2OCC)[C@@H](C)CC)CC1 ZINC000226439320 570038019 /nfs/dbraw/zinc/03/80/19/570038019.db2.gz BKYHLMQKACXTRW-NXWJGAAQSA-N 0 0 460.703 6.513 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2[C@@H]1CC=CCC1 ZINC000226619978 570038134 /nfs/dbraw/zinc/03/81/34/570038134.db2.gz BXQUSUWIZLRSIV-XHCCPWGMSA-N 0 0 459.590 5.196 50 30 JKEARN CC[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 ZINC000226757079 570038376 /nfs/dbraw/zinc/03/83/76/570038376.db2.gz JLMPXCWQQNZUJX-WCHHAVFTSA-N 0 0 454.570 6.292 50 30 JKEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@]12C[C@@H]1CCCC[C@@]1(O)O[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000226940084 570039553 /nfs/dbraw/zinc/03/95/53/570039553.db2.gz RQSSZUNRONENJF-SCRXBLKDSA-N 0 0 478.501 5.276 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3ccco3)N4)sc2C1 ZINC000227121345 570039898 /nfs/dbraw/zinc/03/98/98/570039898.db2.gz UQWMDFLVVXNLSS-CDNVCLAFSA-N 0 0 475.496 5.447 50 30 JKEARN C[C@@H]1CC(C)(C)N(C)c2ccc([C@H]3C4C(=O)CC(C)(C)CC4=Nc4nc5ccccc5n43)cc21 ZINC000230144260 570045730 /nfs/dbraw/zinc/04/57/30/570045730.db2.gz DQQOJCJTMMZWBX-QUGAMOGWSA-N 0 0 454.618 6.416 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3c4ccccc4ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(O)c1 ZINC000230190148 570046084 /nfs/dbraw/zinc/04/60/84/570046084.db2.gz GJPNRQJYXQOAEA-ZGIBFIJWSA-N 0 0 467.528 5.830 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Br)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000230165508 570046135 /nfs/dbraw/zinc/04/61/35/570046135.db2.gz BQFYSWDBPHKPHY-ISJGIBHGSA-N 0 0 480.365 5.733 50 30 JKEARN CSC1=NC(=NCCCOC(=O)Nc2ccc(Cl)cc2)C2(CCCC2)N1c1ccccc1 ZINC000230210706 570046237 /nfs/dbraw/zinc/04/62/37/570046237.db2.gz RJOWGKNJEQOQNM-YYADALCUSA-N 0 0 471.026 6.229 50 30 JKEARN COc1ccc2c(c1)CC[C@H]1[C@@H]3C/C(=C\c4cc(-c5ccccc5)n(C)n4)C(=O)[C@@]3(C)CC[C@H]21 ZINC000230217266 570046254 /nfs/dbraw/zinc/04/62/54/570046254.db2.gz IFMNPHXKQINIIN-LEAYGTGRSA-N 0 0 452.598 6.214 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2O)[C@@H](C(=O)c2ccccc2)N2c3ccc4ccccc4c3C=C[C@H]21 ZINC000230235633 570046270 /nfs/dbraw/zinc/04/62/70/570046270.db2.gz NGOHQJUGCFUSFC-NHKHRBQYSA-N 0 0 467.528 5.830 50 30 JKEARN CO[C@@]12C=C[C@@H](c3c(Cl)c(Cl)c(Cl)c(Cl)c31)[C@H](OS(=O)(=O)c1ccc(C)cc1)C2 ZINC000230243076 570046278 /nfs/dbraw/zinc/04/62/78/570046278.db2.gz FOLUJANVIDKNAA-VFGMZZLHSA-N 0 0 494.223 6.282 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc4ccccc43)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)c(C)c1 ZINC000230203756 570046287 /nfs/dbraw/zinc/04/62/87/570046287.db2.gz HAGQLACILYBALF-YPKYBTACSA-N 0 0 479.583 6.741 50 30 JKEARN CO[C@@]12C=C[C@@H](c3c(Cl)c(Cl)c(Cl)c(Cl)c31)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C2 ZINC000230243083 570046305 /nfs/dbraw/zinc/04/63/05/570046305.db2.gz FOLUJANVIDKNAA-MTJIALIYSA-N 0 0 494.223 6.282 50 30 JKEARN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000239009520 570048495 /nfs/dbraw/zinc/04/84/95/570048495.db2.gz ATLAYYSADJPFQP-UHFFFAOYSA-N 0 0 455.370 6.002 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@]2(C)CC1 ZINC000244646956 570054180 /nfs/dbraw/zinc/05/41/80/570054180.db2.gz GSIDIGLXCWJQPN-DFSZIQRSSA-N 0 0 480.689 6.629 50 30 JKEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@]12C[C@@H]1CCCC[C@@]1(O)O[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000245240424 570058111 /nfs/dbraw/zinc/05/81/11/570058111.db2.gz RQSSZUNRONENJF-PNPSHDQYSA-N 0 0 478.501 5.276 50 30 JKEARN FC(F)(F)c1cc(N=CC=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000245240517 570058127 /nfs/dbraw/zinc/05/81/27/570058127.db2.gz YRUIBEKLLDGFKP-SFPMVFOVSA-N 0 0 494.279 8.090 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000245280362 570061926 /nfs/dbraw/zinc/06/19/26/570061926.db2.gz OEUWUHMNBXLHFO-LOSJGSFVSA-N 0 0 491.632 5.290 50 30 JKEARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ncccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1C ZINC000245312505 570063783 /nfs/dbraw/zinc/06/37/83/570063783.db2.gz VCZNNQKWGFMFQI-TXQUNOLYSA-N 0 0 477.564 5.022 50 30 JKEARN C[C@@H]1C/C(=C\c2ccc(Br)s2)C(=O)/C(=C\c2ccc(Br)s2)C1 ZINC000245312854 570063892 /nfs/dbraw/zinc/06/38/92/570063892.db2.gz XYANYVOXWOZGSE-YPSSQUIVSA-N 0 0 458.240 6.801 50 30 JKEARN CCOC(=O)CC(CC(=O)OCC)=Nc1nc(C)n(-c2ccc(C)cc2)c1C(=O)c1ccccc1 ZINC000245325294 570064226 /nfs/dbraw/zinc/06/42/26/570064226.db2.gz FICHCFQWLSRXJP-HXHQNRBDSA-N 0 0 475.545 5.182 50 30 JKEARN C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](C)CC ZINC000245328860 570066120 /nfs/dbraw/zinc/06/61/20/570066120.db2.gz QFMIYLVAGWCURM-UWDQQESISA-N 0 0 488.669 5.067 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 ZINC000247838529 570069902 /nfs/dbraw/zinc/06/99/02/570069902.db2.gz MZBVEIDYCNWRKM-VJCNCSRISA-N 0 0 477.645 6.436 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000247996729 570072503 /nfs/dbraw/zinc/07/25/03/570072503.db2.gz BPPSIQDCNBCDTL-AHKZPQOWSA-N 0 0 475.633 5.590 50 30 JKEARN CCCCCCCCCOC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 ZINC000248246712 570076722 /nfs/dbraw/zinc/07/67/22/570076722.db2.gz HHHLULUHBGEEKM-HNRDJRCMSA-N 0 0 466.659 5.999 50 30 JKEARN CCCCCOc1ccc(/C=C2\C[C@@H](C)C/C(=C/c3ccc(OCCCCC)cc3)C2=O)cc1 ZINC000249946777 570078908 /nfs/dbraw/zinc/07/89/08/570078908.db2.gz ZPBKGYUJFBXAKP-HSIMCELPSA-N 0 0 460.658 8.291 50 30 JKEARN CC(C)(C)[C@@H]1C/C(=C\c2ccccc2Br)C(=O)/C(=C\c2ccccc2Br)C1 ZINC000250692594 570079204 /nfs/dbraw/zinc/07/92/04/570079204.db2.gz KLTHNBZZBYYMRE-UWZSZBQTSA-N 0 0 488.263 7.704 50 30 JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000252320773 570079960 /nfs/dbraw/zinc/07/99/60/570079960.db2.gz QTCHKJHHOXJVTN-PTUJCAMASA-N 0 0 463.574 6.052 50 30 JKEARN Cc1cc(C)c(N=C2S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccccc2)c(C)c1 ZINC000252444380 570080764 /nfs/dbraw/zinc/08/07/64/570080764.db2.gz OACMRXHPHOWZKA-DEOSSOPVSA-N 0 0 469.532 6.978 50 30 JKEARN O=C(COc1ccc(Cl)cc1Cl)ON=C(/C=C\c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000252463051 570081442 /nfs/dbraw/zinc/08/14/42/570081442.db2.gz YLUJLZQAVLRICB-GIYZMAQPSA-N 0 0 471.296 5.941 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3c(OC)ccc4ccccc43)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252588814 570083749 /nfs/dbraw/zinc/08/37/49/570083749.db2.gz AEBQXLBMJMGOFI-JHMMSTOMSA-N 0 0 492.644 7.782 50 30 JKEARN COc1ccc(C=Nc2ccc(-c3ccc(N=Cc4ccc(OC)c(O)c4)c(C)c3)cc2C)cc1O ZINC000252589175 570083788 /nfs/dbraw/zinc/08/37/88/570083788.db2.gz AHXQOZBLQQBGCG-UHFFFAOYSA-N 0 0 480.564 6.900 50 30 JKEARN N#Cc1c2c(sc1N=Cc1cn(Cc3ccc(Cl)cc3Cl)c3ccccc13)CCCC2 ZINC000252588348 570083794 /nfs/dbraw/zinc/08/37/94/570083794.db2.gz AAZHVSMKJPRCJN-UHFFFAOYSA-N 0 0 464.421 7.559 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252589968 570083857 /nfs/dbraw/zinc/08/38/57/570083857.db2.gz AOUGUJSAOGGWTF-NMSBTPMHSA-N 0 0 455.627 6.686 50 30 JKEARN CCOc1cc(C=NNS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccccc1Cl ZINC000252590165 570083898 /nfs/dbraw/zinc/08/38/98/570083898.db2.gz AQCWNYAXKLESER-UHFFFAOYSA-N 0 0 479.385 5.284 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3cc4c(cc3Cl)OCO4)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252589641 570083913 /nfs/dbraw/zinc/08/39/13/570083913.db2.gz ALLWQUYYRLTZPQ-FJSKGQAGSA-N 0 0 491.012 7.111 50 30 JKEARN CCOc1ccc2ccccc2c1/C=C1/SC(=Nc2ccc(C)cc2)N(c2ccc(C)cc2)C1=O ZINC000252589817 570083928 /nfs/dbraw/zinc/08/39/28/570083928.db2.gz ANKGNHMQUKEIGA-WLRNLMOZSA-N 0 0 478.617 7.664 50 30 JKEARN O=C1/C(=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252589378 570083939 /nfs/dbraw/zinc/08/39/39/570083939.db2.gz AJZXURZIUBKOGI-AEVKUXSFSA-N 0 0 491.399 8.062 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1OC(=O)N(C)C ZINC000252590543 570083974 /nfs/dbraw/zinc/08/39/74/570083974.db2.gz ATDWTEYTWBWYDM-ZQTPTPKBSA-N 0 0 487.581 5.954 50 30 JKEARN Cc1cc(C)cc(N=C2S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2cc(C)cc(C)c2)c1 ZINC000252591371 570083984 /nfs/dbraw/zinc/08/39/84/570083984.db2.gz BAQQFHAWTUHOGS-NZWDEPGOSA-N 0 0 496.607 8.128 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=Nc1ccccc1 ZINC000252590331 570083998 /nfs/dbraw/zinc/08/39/98/570083998.db2.gz AROZFEDTDPEDSO-PYYWQZPNSA-N 0 0 465.372 6.499 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=Nc1ccccc1 ZINC000252590332 570084065 /nfs/dbraw/zinc/08/40/65/570084065.db2.gz AROZFEDTDPEDSO-XOLKAKTPSA-N 0 0 465.372 6.499 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1OC ZINC000252593687 570084284 /nfs/dbraw/zinc/08/42/84/570084284.db2.gz BLWPGHWSQJWEPQ-PBWSGDRGSA-N 0 0 495.966 5.767 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)SC2=Nc2ccc(Cl)cc2)cc1 ZINC000252594072 570084285 /nfs/dbraw/zinc/08/42/85/570084285.db2.gz BPCQUBJBZUHKFD-JOCHJYFZSA-N 0 0 497.979 5.648 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc(OC)c1OC ZINC000252594325 570084294 /nfs/dbraw/zinc/08/42/94/570084294.db2.gz BRDDNTBIPMQMBB-QFQBBHSUSA-N 0 0 474.582 5.559 50 30 JKEARN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000252594810 570084385 /nfs/dbraw/zinc/08/43/85/570084385.db2.gz BUXFVERAOILBGY-LJAQVGFWSA-N 0 0 480.999 7.150 50 30 JKEARN CN(C)c1ccc(-c2cc(-c3ccc(N=Cc4ccccc4)cc3)c3c(ccc4ccccc43)n2)cc1 ZINC000252595492 570084415 /nfs/dbraw/zinc/08/44/15/570084415.db2.gz CAWODJZKKFUNKP-UHFFFAOYSA-N 0 0 477.611 8.539 50 30 JKEARN O=C1/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252596276 570084506 /nfs/dbraw/zinc/08/45/06/570084506.db2.gz CHVGTJWPOVBUKZ-ZORWFKNHSA-N 0 0 490.506 7.774 50 30 JKEARN Cc1cc(C)cc(N=C2S/C(=C/c3c(F)cccc3Cl)C(=O)N2c2cc(C)cc(C)c2)c1 ZINC000252596048 570084543 /nfs/dbraw/zinc/08/45/43/570084543.db2.gz CGDQTWBMWGPQDT-ORNHTSQXSA-N 0 0 464.993 7.521 50 30 JKEARN CN1C(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)SC1=Nc1ccccc1 ZINC000252597489 570084643 /nfs/dbraw/zinc/08/46/43/570084643.db2.gz CRKQSJHTLFTORT-DRIWLZCMSA-N 0 0 479.399 6.262 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(OCC)cc3)N(CC)C2=O)cc1OC ZINC000252597230 570084648 /nfs/dbraw/zinc/08/46/48/570084648.db2.gz CQEQRRPVQMTFID-POLMPROESA-N 0 0 472.994 5.936 50 30 JKEARN N#Cc1cnc2c(N=Nc3ccccc3Cl)c(N)nn2c1-c1ccc(Br)cc1 ZINC000252597021 570084652 /nfs/dbraw/zinc/08/46/52/570084652.db2.gz CNVAKZYXLHBAAR-UHFFFAOYSA-N 0 0 452.703 5.681 50 30 JKEARN N#Cc1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4)N(Cc4ccco4)C3=O)o2)cc1 ZINC000252597257 570084674 /nfs/dbraw/zinc/08/46/74/570084674.db2.gz CQSOKEVYNLIDGY-HOOGSHDOSA-N 0 0 451.507 6.215 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=Nc1ccc(OCC)cc1 ZINC000252597779 570084683 /nfs/dbraw/zinc/08/46/83/570084683.db2.gz CVJCVTRIEYFUKY-WNOHRPASSA-N 0 0 466.990 7.013 50 30 JKEARN Cc1cc(/C=C2/SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000252596561 570084684 /nfs/dbraw/zinc/08/46/84/570084684.db2.gz CKMRVKNPWCFQLU-YCBRDWMHSA-N 0 0 468.582 6.195 50 30 JKEARN CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=Nc1ccc(OCC)cc1 ZINC000252597778 570084685 /nfs/dbraw/zinc/08/46/85/570084685.db2.gz CVJCVTRIEYFUKY-FABJILDNSA-N 0 0 466.990 7.013 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)N2CC)cc1 ZINC000252597943 570084750 /nfs/dbraw/zinc/08/47/50/570084750.db2.gz CWPDXKHJRLYJIK-GCNWNYGFSA-N 0 0 490.585 6.025 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OCC)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252598769 570084774 /nfs/dbraw/zinc/08/47/74/570084774.db2.gz DDOLZHUCQOUFHO-VASVRFFCSA-N 0 0 460.983 5.857 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)SC1=Nc1cc(Cl)ccc1OC ZINC000252598778 570084777 /nfs/dbraw/zinc/08/47/77/570084777.db2.gz DDWICKWNPPHDGW-GOSISDBHSA-N 0 0 466.390 5.291 50 30 JKEARN O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3=NN=C1CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000252598916 570084893 /nfs/dbraw/zinc/08/48/93/570084893.db2.gz DENRNYPRFAGKPD-UHFFFAOYSA-N 0 0 456.462 5.332 50 30 JKEARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\SC(=Nc2ccccc2)N(c2ccccc2)C1=O ZINC000252599716 570084898 /nfs/dbraw/zinc/08/48/98/570084898.db2.gz DKMLNXOXLONBDE-ZYATYYCISA-N 0 0 470.510 5.058 50 30 JKEARN O=C(CSc1nc2ccc(N=Cc3ccc(F)cc3)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000252600925 570085067 /nfs/dbraw/zinc/08/50/67/570085067.db2.gz DVYHLVYEWUXONN-UHFFFAOYSA-N 0 0 466.519 5.825 50 30 JKEARN COc1cc(C=Nc2ccc(Br)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252600924 570085082 /nfs/dbraw/zinc/08/50/82/570085082.db2.gz DVXSKRDSNKYUHN-UHFFFAOYSA-N 0 0 472.251 5.817 50 30 JKEARN CSC1=NC(=Nc2ccc(C)c(Br)c2)C2(CCCCC2)N1c1cccc(Cl)c1 ZINC000252601394 570085172 /nfs/dbraw/zinc/08/51/72/570085172.db2.gz DZMHYWZLFPRAOD-UHFFFAOYSA-N 0 0 476.871 7.383 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1cc([N+](=O)[O-])ccc1C ZINC000252601743 570085198 /nfs/dbraw/zinc/08/51/98/570085198.db2.gz FCKNDCOZRIULOO-SFHVURJKSA-N 0 0 492.479 5.068 50 30 JKEARN O=[N+]([O-])c1cc2c(cc1C=Nc1cc(-c3nc4ccccc4o3)ccc1Br)OCO2 ZINC000252603407 570085228 /nfs/dbraw/zinc/08/52/28/570085228.db2.gz FQNNRGGGLSRFOI-UHFFFAOYSA-N 0 0 466.247 5.645 50 30 JKEARN Cc1cc(I)ccc1NC=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000252602469 570085256 /nfs/dbraw/zinc/08/52/56/570085256.db2.gz FIWNEQDRWNOJLD-UHFFFAOYSA-N 0 0 466.282 5.037 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2c(OC)ccc3ccccc32)C(=O)N1c1ccccc1CC ZINC000252604644 570085328 /nfs/dbraw/zinc/08/53/28/570085328.db2.gz GBZHHQGCHALBQR-QETSVTLESA-N 0 0 492.644 7.782 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3ccc(-c4ccccc4F)o3)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252604475 570085369 /nfs/dbraw/zinc/08/53/69/570085369.db2.gz GAENXWYSIVNNKC-ZEMOMRGTSA-N 0 0 496.607 8.128 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3ccc(-c4ccccc4F)o3)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252604474 570085413 /nfs/dbraw/zinc/08/54/13/570085413.db2.gz GAENXWYSIVNNKC-NZWDEPGOSA-N 0 0 496.607 8.128 50 30 JKEARN COc1ccc2ccccc2c1/C=C1/SC(=Nc2cccc(C)c2C)N(c2cccc(C)c2C)C1=O ZINC000252603446 570085415 /nfs/dbraw/zinc/08/54/15/570085415.db2.gz FRHFTWDPBKVKAC-CVCUATOJSA-N 0 0 492.644 7.891 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2)cc1C=Nc1ccc(N2CCOCC2)cc1 ZINC000252604679 570085486 /nfs/dbraw/zinc/08/54/86/570085486.db2.gz GCVCDMCSKKOQSO-UHFFFAOYSA-N 0 0 451.364 5.333 50 30 JKEARN CN(C)c1ccc(C=Nc2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)cc1 ZINC000252608807 570085901 /nfs/dbraw/zinc/08/59/01/570085901.db2.gz HNIDRQLQNUXGDL-KYJUHHDHSA-N 0 0 471.648 7.381 50 30 JKEARN COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(OC)cc4)N(C)C3=O)c2C)cc1 ZINC000252609360 570085937 /nfs/dbraw/zinc/08/59/37/570085937.db2.gz HSLIWNANISNLEU-SMQJIGSPSA-N 0 0 475.570 5.123 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)SC1=Nc1ccccc1 ZINC000252609867 570085989 /nfs/dbraw/zinc/08/59/89/570085989.db2.gz HWRQWEGHSACCSY-SYVFOUEHSA-N 0 0 461.381 5.480 50 30 JKEARN Cc1ccccc1N=C1S/C(=C/c2cc(O)ccc2Br)C(=O)N1c1ccccc1C ZINC000252610561 570086005 /nfs/dbraw/zinc/08/60/05/570086005.db2.gz ICPAJAORVHVTMP-IGUOQJQCSA-N 0 0 479.399 6.580 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Br)c3)o2)SC1=Nc1ccccc1 ZINC000252610489 570086030 /nfs/dbraw/zinc/08/60/30/570086030.db2.gz IBOYNAHOWKMFPE-RLPJPJOASA-N 0 0 487.806 6.986 50 30 JKEARN CCCCCOc1ccccc1/C=C1\SC(=Nc2cccc(C)c2C)N(c2cccc(C)c2C)C1=O ZINC000252610833 570086044 /nfs/dbraw/zinc/08/60/44/570086044.db2.gz IEBDYWQQLHORAQ-JHMMSTOMSA-N 0 0 498.692 8.298 50 30 JKEARN Clc1ccccc1CN=Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000252611492 570086104 /nfs/dbraw/zinc/08/61/04/570086104.db2.gz IJWCSESOIOVPRO-UHFFFAOYSA-N 0 0 463.766 6.673 50 30 JKEARN N#Cc1c(N=CN2CCN(c3ccccc3)CC2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000252611286 570086107 /nfs/dbraw/zinc/08/61/07/570086107.db2.gz IIOFNORFTIJSIB-UHFFFAOYSA-N 0 0 455.993 5.634 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)SC2=Nc2ccccc2)cc1 ZINC000252611951 570086123 /nfs/dbraw/zinc/08/61/23/570086123.db2.gz IOQLXOYQKQLWLM-QHCPKHFHSA-N 0 0 477.561 5.037 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(C)c2)SC1=Nc1ccc(Cl)cc1C(F)(F)F ZINC000252611696 570086167 /nfs/dbraw/zinc/08/61/67/570086167.db2.gz ILSINODHJVIBOF-IBGZPJMESA-N 0 0 495.954 6.122 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccccc1CC ZINC000252610884 570086198 /nfs/dbraw/zinc/08/61/98/570086198.db2.gz IFKZHGLLENXPLV-NBIRMSOCSA-N 0 0 491.012 7.002 50 30 JKEARN COc1ccc(Br)cc1/C=C1/SC(=Nc2ccccc2)N(C2CCCCC2)C1=O ZINC000252611908 570086206 /nfs/dbraw/zinc/08/62/06/570086206.db2.gz IOHOPVMYQMLXON-PYYWQZPNSA-N 0 0 471.420 6.394 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)c(Br)cc1O ZINC000252612483 570086237 /nfs/dbraw/zinc/08/62/37/570086237.db2.gz IUFHPQZYMPBHMP-NZBFAAGASA-N 0 0 481.371 5.972 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)c(Br)cc1O ZINC000252612484 570086249 /nfs/dbraw/zinc/08/62/49/570086249.db2.gz IUFHPQZYMPBHMP-ZKPZWDPRSA-N 0 0 481.371 5.972 50 30 JKEARN C[C@H]1CC(=Nc2ccc(F)cc2)c2cc(F)ccc2N1C(=O)c1ccc(N2CCOCC2)cc1 ZINC000252613180 570086268 /nfs/dbraw/zinc/08/62/68/570086268.db2.gz IZCVYHUJFFUCOF-SFHVURJKSA-N 0 0 461.512 5.361 50 30 JKEARN CCCN(CCC)c1ccc(/C=C2/SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 ZINC000252612922 570086281 /nfs/dbraw/zinc/08/62/81/570086281.db2.gz IXDIFFSPZSNFMA-XJXXZGNXSA-N 0 0 483.681 7.738 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000252612390 570086295 /nfs/dbraw/zinc/08/62/95/570086295.db2.gz IRSNMXQBKBYWLF-QGXLXXHPSA-N 0 0 493.629 5.087 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/SC(=Nc2ccccc2)N(C[C@@H]2CCCO2)C1=O ZINC000252612389 570086332 /nfs/dbraw/zinc/08/63/32/570086332.db2.gz IRSNMXQBKBYWLF-GXQHYSIASA-N 0 0 493.629 5.087 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NCc3cccc(Oc4ccccc4)c3)nc(Nc3ccccc3)n2)n1 ZINC000252613720 570086343 /nfs/dbraw/zinc/08/63/43/570086343.db2.gz JDEJETSLZGYEDW-UHFFFAOYSA-N 0 0 476.544 5.656 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3cc(O)ccc3Br)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252613761 570086432 /nfs/dbraw/zinc/08/64/32/570086432.db2.gz JDVOENNSCPAFDC-IGUOQJQCSA-N 0 0 479.399 6.580 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=O)N2C)cc1 ZINC000252614671 570086488 /nfs/dbraw/zinc/08/64/88/570086488.db2.gz JLSSTZQUSZFUGI-NDMCFCFYSA-N 0 0 463.534 5.254 50 30 JKEARN CCOc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OCc1c(Cl)cccc1Cl ZINC000252615842 570086500 /nfs/dbraw/zinc/08/65/00/570086500.db2.gz JVWVRKYVVNPKSY-UHFFFAOYSA-N 0 0 479.385 5.284 50 30 JKEARN Cc1ccc(Sc2nc3ccccc3cc2C=Nc2ccc(I)cc2)cc1 ZINC000252615795 570086539 /nfs/dbraw/zinc/08/65/39/570086539.db2.gz JUYOOIXETTYEGR-UHFFFAOYSA-N 0 0 480.374 7.050 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(C)cc3C)SC2=Nc2ccccc2)cc1 ZINC000252616612 570086703 /nfs/dbraw/zinc/08/67/03/570086703.db2.gz KBSWBBDWSWSRAV-XMMPIXPASA-N 0 0 473.598 5.473 50 30 JKEARN CC1=CC[C@H](CC=NN2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2C[C@H]2CC=C(C)C2(C)C)C1(C)C ZINC000252617292 570086725 /nfs/dbraw/zinc/08/67/25/570086725.db2.gz KPUWTCIJZQUNEE-YOSAUDMPSA-N 0 0 464.610 6.539 50 30 JKEARN O=C1/C(=C/c2coc(-c3cccc(C(F)(F)F)c3)c2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252617399 570086756 /nfs/dbraw/zinc/08/67/56/570086756.db2.gz KRYRBTGJBFRYMY-VJGXHQNSSA-N 0 0 490.506 7.774 50 30 JKEARN CCN1c2ccccc2/C(=C2/SC(=Nc3c(C)cccc3C)N(c3c(C)cccc3C)C2=O)C1=O ZINC000252617129 570086777 /nfs/dbraw/zinc/08/67/77/570086777.db2.gz KMUHVTRCAAQCQL-UGLMUXINSA-N 0 0 481.621 6.466 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000252617141 570086786 /nfs/dbraw/zinc/08/67/86/570086786.db2.gz KMYYXQZMDZXQOW-MNAJPBKWSA-N 0 0 495.387 7.651 50 30 JKEARN COc1cc(OC)c(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc1Br ZINC000252617335 570086806 /nfs/dbraw/zinc/08/68/06/570086806.db2.gz KQSBFNXBFUVFGI-WJEPFGLZSA-N 0 0 495.398 6.275 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)N(CCC)C2=O)cc1OC ZINC000252617214 570086814 /nfs/dbraw/zinc/08/68/14/570086814.db2.gz KOOOFMRQQGFNDU-OORCVBGGSA-N 0 0 485.005 5.773 50 30 JKEARN Cc1ccccc1N=C1S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1ccccc1C ZINC000252618187 570086851 /nfs/dbraw/zinc/08/68/51/570086851.db2.gz LETACNBCVJXCPL-JIMKRCDISA-N 0 0 485.008 8.025 50 30 JKEARN Cc1ccccc1N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1ccccc1C ZINC000252618189 570086890 /nfs/dbraw/zinc/08/68/90/570086890.db2.gz LETACNBCVJXCPL-ZHWKOZAQSA-N 0 0 485.008 8.025 50 30 JKEARN CC(=O)N(C(=Nc1ccccc1)C(=Nc1ccccc1)N(C(C)=O)c1ccccc1)c1ccccc1 ZINC000252617898 570086922 /nfs/dbraw/zinc/08/69/22/570086922.db2.gz LAVUVOBVYVYWCM-UHFFFAOYSA-N 0 0 474.564 6.553 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2CC)cc1 ZINC000252617759 570086934 /nfs/dbraw/zinc/08/69/34/570086934.db2.gz KZQYMBDCPRNHHK-APZKEAJMSA-N 0 0 490.585 6.025 50 30 JKEARN COc1ccc(OC)c(/C=C2/SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)c1 ZINC000252618597 570086936 /nfs/dbraw/zinc/08/69/36/570086936.db2.gz LIGJWIRNMPKUQD-MBTIHVDPSA-N 0 0 452.482 5.791 50 30 JKEARN O=[N+]([O-])c1ccc(Oc2ccc(C=Nc3ccc4oc(-c5ccc(F)cc5)nc4c3)cc2)c([N+](=O)[O-])c1 ZINC000252619459 570086988 /nfs/dbraw/zinc/08/69/88/570086988.db2.gz LPXWKOAQDALYPJ-UHFFFAOYSA-N 0 0 498.426 6.993 50 30 JKEARN O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)SC(=Nc2ccccc2)N1C1CCCC1 ZINC000252620032 570087021 /nfs/dbraw/zinc/08/70/21/570087021.db2.gz LWFZQQCJKADGRO-PROUQTRWSA-N 0 0 495.623 7.375 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccccc3CC)N(c3ccccc3CC)C2=O)ccc1OC ZINC000252619976 570087051 /nfs/dbraw/zinc/08/70/51/570087051.db2.gz LVGWCGQHBXCEKN-ZHKVIDFESA-N 0 0 486.637 7.027 50 30 JKEARN COc1cc(-c2nc3ccccn3c2N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1O ZINC000252620503 570087149 /nfs/dbraw/zinc/08/71/49/570087149.db2.gz MFCJKSXAZUCNCY-UHFFFAOYSA-N 0 0 454.442 5.634 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OC ZINC000252620321 570087160 /nfs/dbraw/zinc/08/71/60/570087160.db2.gz MBWUJYARWKJCMA-BPHBXOPHSA-N 0 0 481.799 5.744 50 30 JKEARN O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)SC(=Nc2ccccc2)N1Cc1cccnc1 ZINC000252620390 570087164 /nfs/dbraw/zinc/08/71/64/570087164.db2.gz MDBAQOXEVOCHLL-AEVKUXSFSA-N 0 0 458.562 5.625 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(OC)c(OCC)cc3Cl)C(=O)N2CC)cc1 ZINC000252620731 570087191 /nfs/dbraw/zinc/08/71/91/570087191.db2.gz MKUUFMIRZDUYEZ-ZKPZWDPRSA-N 0 0 460.983 5.770 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2cccc(Cl)c2Cl)C(=O)N1c1ccccc1CC ZINC000252620589 570087200 /nfs/dbraw/zinc/08/72/00/570087200.db2.gz MHIGHFWKUVYYOT-VMJYKDGMSA-N 0 0 481.448 7.927 50 30 JKEARN O=C(Nc1cc(N=Cc2c(O)ccc3ccccc32)c(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000252620991 570087292 /nfs/dbraw/zinc/08/72/92/570087292.db2.gz MQKQBVOVIKNEFL-UHFFFAOYSA-N 0 0 469.755 7.509 50 30 JKEARN O=S(=O)(/N=C(\SC(=Nc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000252621190 570087327 /nfs/dbraw/zinc/08/73/27/570087327.db2.gz MUWHQJCPHSHYNA-PKTLWRNJSA-N 0 0 456.592 6.334 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N2C)cc1C ZINC000252621687 570087360 /nfs/dbraw/zinc/08/73/60/570087360.db2.gz NENLNBJVGIICIW-OQDPOPDBSA-N 0 0 457.382 7.104 50 30 JKEARN CCN(CC)c1ccc(/C=C2\SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc1 ZINC000252621855 570087418 /nfs/dbraw/zinc/08/74/18/570087418.db2.gz NIAAUHKRJBSLPB-NMSBTPMHSA-N 0 0 455.627 6.958 50 30 JKEARN O=C1/C(=C\c2ccc(O)c(Br)c2)SC(=Nc2ccccc2)N1Cc1ccccc1 ZINC000252621693 570087461 /nfs/dbraw/zinc/08/74/61/570087461.db2.gz NESOAEXYHGXFKE-IYLIDVPDSA-N 0 0 465.372 5.959 50 30 JKEARN Cc1ccc(SC(=NN=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252622063 570087562 /nfs/dbraw/zinc/08/75/62/570087562.db2.gz NNXBEJVCMYFJQV-UHFFFAOYSA-N 0 0 461.587 6.546 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC(C)C)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000252622346 570087595 /nfs/dbraw/zinc/08/75/95/570087595.db2.gz NTHWGVXJLOZEGS-KSVGNYRWSA-N 0 0 492.641 6.445 50 30 JKEARN CCCCCOc1ccc(N=C2c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000252622383 570087596 /nfs/dbraw/zinc/08/75/96/570087596.db2.gz NUGJYGDYNKIDKI-UHFFFAOYSA-N 0 0 482.628 5.503 50 30 JKEARN COCCN1C(=O)/C(=C\c2ccc(OC)c(OCc3ccccc3)c2)SC1=Nc1ccccc1 ZINC000252623255 570087698 /nfs/dbraw/zinc/08/76/98/570087698.db2.gz ONIWCZVAENPHBN-OFGWUVNBSA-N 0 0 474.582 5.525 50 30 JKEARN COc1cc(Cl)cc(/C=C2\SC(=Nc3cccc(C)c3)N(c3cccc(C)c3)C2=O)c1O ZINC000252622807 570087721 /nfs/dbraw/zinc/08/77/21/570087721.db2.gz ODCMCJCAVWQRCI-RXVMHUJQSA-N 0 0 464.974 6.480 50 30 JKEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(OC(F)(F)Cl)cc3)S2)c(C)c1 ZINC000252623322 570087777 /nfs/dbraw/zinc/08/77/77/570087777.db2.gz OOLIUENMFXLUKH-QGZVFWFLSA-N 0 0 467.925 5.061 50 30 JKEARN CCOc1cc(Br)cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)c1O ZINC000252623292 570087790 /nfs/dbraw/zinc/08/77/90/570087790.db2.gz OOBCRINKPQZPCR-UDYULTBOSA-N 0 0 495.398 6.362 50 30 JKEARN C(/C=C/c1ccccc1)=NN=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 ZINC000252623368 570087798 /nfs/dbraw/zinc/08/77/98/570087798.db2.gz OPKGOUHTZCFBTC-SPUINAGTSA-N 0 0 485.616 7.755 50 30 JKEARN COc1ccc(C=Nn2c(N(C(C)=O)C(C)=O)nc(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000252623533 570087820 /nfs/dbraw/zinc/08/78/20/570087820.db2.gz OTKFNQFMVSTSLL-UHFFFAOYSA-N 0 0 452.514 5.007 50 30 JKEARN O=[N+]([O-])c1ccccc1C=Nc1ccc(Cc2ccc(N=Cc3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000252623494 570087843 /nfs/dbraw/zinc/08/78/43/570087843.db2.gz OSVWNPAPCYTXIT-UHFFFAOYSA-N 0 0 464.481 6.595 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1OC(=O)N(C)C ZINC000252624193 570087940 /nfs/dbraw/zinc/08/79/40/570087940.db2.gz PIQGWXULEWLEKE-XFFGVCMQSA-N 0 0 473.554 5.564 50 30 JKEARN CCOC(=O)c1sc2nc(N=NCc3ccc(Cl)cc3)nc(-c3ccccc3)c2c1N ZINC000252624086 570087949 /nfs/dbraw/zinc/08/79/49/570087949.db2.gz PGACMKVQYHZURZ-UHFFFAOYSA-N 0 0 451.939 5.217 50 30 JKEARN O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)C1(C=Nc3cccc(O)c3)c3ccccc3C2c2ccccc21 ZINC000252623801 570087958 /nfs/dbraw/zinc/08/79/58/570087958.db2.gz OZMCLVGDXHGLSR-MWKZZOCJSA-N 0 0 470.528 5.346 50 30 JKEARN C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)N(CCC)C2=O)cc1OCC ZINC000252624712 570088013 /nfs/dbraw/zinc/08/80/13/570088013.db2.gz PTMNPFNRKZQNLP-ZNCAUEQNSA-N 0 0 464.587 5.510 50 30 JKEARN CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc1OCC ZINC000252625026 570088172 /nfs/dbraw/zinc/08/81/72/570088172.db2.gz QBFOMYNFXVJJOO-PPHIJBTASA-N 0 0 495.826 6.134 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(N=Cc3ccc(I)s3)sc2C1 ZINC000252624861 570088182 /nfs/dbraw/zinc/08/81/82/570088182.db2.gz PWSSHVCEKXFKFT-NSHDSACASA-N 0 0 454.402 6.187 50 30 JKEARN COCCCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)SC1=Nc1ccccc1 ZINC000252625233 570088186 /nfs/dbraw/zinc/08/81/86/570088186.db2.gz QFTFEGMXVCVDLJ-GOSISDBHSA-N 0 0 499.942 5.356 50 30 JKEARN O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1N=Cc1ccc(Cl)c(Cl)c1 ZINC000252625509 570088286 /nfs/dbraw/zinc/08/82/86/570088286.db2.gz QLNRPUOTMYCBMV-KUGVBSALSA-N 0 0 462.210 6.536 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252625569 570088305 /nfs/dbraw/zinc/08/83/05/570088305.db2.gz QMVTXAMSRGKRPQ-FQEVSTJZSA-N 0 0 457.983 5.193 50 30 JKEARN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2c2ccc(C=Nc3ccccc3C)cc2)cc1 ZINC000252625867 570088395 /nfs/dbraw/zinc/08/83/95/570088395.db2.gz QQYDCIKSYWIUKL-WJOKGBTCSA-N 0 0 459.593 7.418 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)N2CC)cc1 ZINC000252626316 570088398 /nfs/dbraw/zinc/08/83/98/570088398.db2.gz RALKVNMDWGBCFD-JIMKRCDISA-N 0 0 483.593 6.160 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=Nc1ccccc1 ZINC000252626228 570088416 /nfs/dbraw/zinc/08/84/16/570088416.db2.gz QYTAMAVRBPCAEG-DMMFFJLOSA-N 0 0 469.566 5.770 50 30 JKEARN CCn1c2ccccc2c2cc(/C=C3\SC(=Nc4ccccc4)N(Cc4ccccc4)C3=O)ccc21 ZINC000252626265 570088446 /nfs/dbraw/zinc/08/84/46/570088446.db2.gz QZMVTSRLBCTWRZ-JHMMSTOMSA-N 0 0 487.628 7.619 50 30 JKEARN Oc1ccc(Br)cc1C=Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 ZINC000252625677 570088448 /nfs/dbraw/zinc/08/84/48/570088448.db2.gz QOXPMAWAJYRIRY-UHFFFAOYSA-N 0 0 462.130 7.020 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=Nc1ccc(OCC)cc1 ZINC000252626926 570088557 /nfs/dbraw/zinc/08/85/57/570088557.db2.gz RIKCTXSHFSTRFU-ZYITZIQLSA-N 0 0 477.542 6.268 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1ccc(C)c(C)c1 ZINC000252626810 570088571 /nfs/dbraw/zinc/08/85/71/570088571.db2.gz RGAHOSKAQIGRLY-LJQANCHMSA-N 0 0 461.509 5.469 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1ccc(C)c(C)c1 ZINC000252626809 570088581 /nfs/dbraw/zinc/08/85/81/570088581.db2.gz RGAHOSKAQIGRLY-IBGZPJMESA-N 0 0 461.509 5.469 50 30 JKEARN CCCCN1C(=O)/C(=C2\Sc3ccc(Cl)cc3N2C)SC1=Nc1ccc(Cl)cc1 ZINC000252627135 570088642 /nfs/dbraw/zinc/08/86/42/570088642.db2.gz RNILBVOGATZJSC-RHFSBJILSA-N 0 0 464.443 6.768 50 30 JKEARN CC(=CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(C)c2)n1)Cc1ccccc1 ZINC000252627437 570088647 /nfs/dbraw/zinc/08/86/47/570088647.db2.gz RUAJYGLXLIIOSS-DFILDZPKSA-N 0 0 494.559 6.385 50 30 JKEARN CCCN1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)SC1=Nc1ccc(OCC)cc1 ZINC000252627527 570088663 /nfs/dbraw/zinc/08/86/63/570088663.db2.gz RWIRDKNBDBCARE-CMEWOCMCSA-N 0 0 476.558 5.798 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)SC1=Nc1ccc(Cl)c(Cl)c1 ZINC000252627688 570088681 /nfs/dbraw/zinc/08/86/81/570088681.db2.gz RZQGRUQSFDGOOY-MRXNPFEDSA-N 0 0 491.227 6.280 50 30 JKEARN CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cccc(SC)c3)N(C)C2=O)c2ccccc21 ZINC000252627602 570088715 /nfs/dbraw/zinc/08/87/15/570088715.db2.gz RXOGHWPOQOVVIB-OTGOLFGCSA-N 0 0 479.627 5.469 50 30 JKEARN COc1cc(C=Nc2ccc(NC(C)=O)cc2)cc(Br)c1OCc1ccccc1 ZINC000252628204 570088751 /nfs/dbraw/zinc/08/87/51/570088751.db2.gz SKSULVXTJVWJHF-UHFFFAOYSA-N 0 0 453.336 5.746 50 30 JKEARN CCc1ccc(N=C2S/C(=C3/C(=O)Nc4ccc(F)cc43)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252627946 570088783 /nfs/dbraw/zinc/08/87/83/570088783.db2.gz SERQHDQBGMJKLW-YHHGTVKKSA-N 0 0 471.557 6.081 50 30 JKEARN CCCN1C(=O)/C(=C\c2ccc(OC)c(Br)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252628023 570088797 /nfs/dbraw/zinc/08/87/97/570088797.db2.gz SGQZZRVDTCAAQC-KAWQFOENSA-N 0 0 475.408 5.870 50 30 JKEARN CCOc1ccc(/C=C2/SC(=Nc3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc1 ZINC000252628431 570088882 /nfs/dbraw/zinc/08/88/82/570088882.db2.gz SQEONSZRSOUFQJ-OFRCSKJWSA-N 0 0 456.611 7.019 50 30 JKEARN Cc1nc(C(C#N)=NNc2cccc(F)c2)sc1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000252628817 570088897 /nfs/dbraw/zinc/08/88/97/570088897.db2.gz SYLKANCJDJVWLQ-UHFFFAOYSA-N 0 0 474.525 5.144 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1O ZINC000252628881 570088938 /nfs/dbraw/zinc/08/89/38/570088938.db2.gz SZZRDKLDXXLGKM-UHFFFAOYSA-N 0 0 455.283 6.251 50 30 JKEARN COc1cc(Br)c(O)c(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c1 ZINC000252628890 570088944 /nfs/dbraw/zinc/08/89/44/570088944.db2.gz TTYXAINYDCNIHC-SVQIGFJBSA-N 0 0 453.745 5.051 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3cccc(F)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl ZINC000252629395 570089082 /nfs/dbraw/zinc/08/90/82/570089082.db2.gz UEZQPYYTQLAVNE-GQKATXFISA-N 0 0 471.384 7.558 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3ccc(Br)s3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252629913 570089159 /nfs/dbraw/zinc/08/91/59/570089159.db2.gz UQFZIPHSXWLUFN-GIFQUSADSA-N 0 0 469.429 6.936 50 30 JKEARN CCC(=O)Oc1ccc(/C=C2\SC(=Nc3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)cc1 ZINC000252629828 570089161 /nfs/dbraw/zinc/08/91/61/570089161.db2.gz UOLYRJBQJKYQCO-SBZDMIGCSA-N 0 0 484.621 7.044 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c1O ZINC000252629700 570089178 /nfs/dbraw/zinc/08/91/78/570089178.db2.gz ULRSBYPSZFSOQW-UHFFFAOYSA-N 0 0 455.283 6.251 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3ccc(Br)s3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252629914 570089192 /nfs/dbraw/zinc/08/91/92/570089192.db2.gz UQFZIPHSXWLUFN-HOMYTQLHSA-N 0 0 469.429 6.936 50 30 JKEARN COc1ccc(C=NN(C)c2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1 ZINC000252630477 570089234 /nfs/dbraw/zinc/08/92/34/570089234.db2.gz VAKDVTJZGJINCD-UHFFFAOYSA-N 0 0 473.374 6.052 50 30 JKEARN CCN1C(=O)/C(=C/C=C2/Sc3ccc(Cl)cc3N2CC)SC1=Nc1ccccc1C ZINC000252630253 570089251 /nfs/dbraw/zinc/08/92/51/570089251.db2.gz UXXLDZRNYWEXEU-CMENNAASSA-N 0 0 456.036 6.589 50 30 JKEARN O=C(Oc1ccccc1C=NN=c1[nH]c2ccccc2s1)c1cccc(Br)c1 ZINC000252630325 570089279 /nfs/dbraw/zinc/08/92/79/570089279.db2.gz UZLMCHFGUNMAPT-UHFFFAOYSA-N 0 0 452.333 5.724 50 30 JKEARN CCc1ccc(N=C2S/C(=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252630020 570089287 /nfs/dbraw/zinc/08/92/87/570089287.db2.gz USQLZRAGRQIZCB-LSIHRDRRSA-N 0 0 498.564 5.851 50 30 JKEARN COc1ccc(/C=C2\SC(=Nc3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c2ccccc12 ZINC000252631993 570089471 /nfs/dbraw/zinc/08/94/71/570089471.db2.gz VNVBLFRKPKDLCU-IWDKBDNTSA-N 0 0 492.644 7.891 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccc(O)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000252633317 570089475 /nfs/dbraw/zinc/08/94/75/570089475.db2.gz WCFAGEXMCKJTLX-DNKROPNVSA-N 0 0 460.555 5.998 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4ccccc4)N(CCOC)C3=O)o2)cc1 ZINC000252633131 570089493 /nfs/dbraw/zinc/08/94/93/570089493.db2.gz WACVNANQQMROHZ-GXVPZIMRSA-N 0 0 476.554 5.374 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000252632399 570089534 /nfs/dbraw/zinc/08/95/34/570089534.db2.gz VSPVYCQSKKNPHF-OHMBLGONSA-N 0 0 493.972 5.021 50 30 JKEARN O=[N+]([O-])c1ccc(-c2sc(N=Cc3c(O)ccc4ccccc43)nc2-c2ccc(Cl)cc2)cc1 ZINC000252632416 570089537 /nfs/dbraw/zinc/08/95/37/570089537.db2.gz VSZBKJFQQPLBTE-UHFFFAOYSA-N 0 0 485.952 7.648 50 30 JKEARN COc1ccc(-c2nc3cc(C)ccc3o2)cc1N=Cc1cc2c(cc1Br)OCO2 ZINC000252633738 570089599 /nfs/dbraw/zinc/08/95/99/570089599.db2.gz WGBQVBATFKUJGM-UHFFFAOYSA-N 0 0 465.303 6.054 50 30 JKEARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(N=Cc3ccccc3Cl)cc2)cc1 ZINC000252633958 570089645 /nfs/dbraw/zinc/08/96/45/570089645.db2.gz WISZMQVUKPADQT-LJAQVGFWSA-N 0 0 465.984 7.455 50 30 JKEARN Cc1ccccc1[C@@H]1c2ccccc2OC(c2cccs2)C1=CN=Nc1nc2ccccc2s1 ZINC000252633874 570089653 /nfs/dbraw/zinc/08/96/53/570089653.db2.gz WHXOZAICZNQWRH-AREMUKBSSA-N 0 0 479.630 7.700 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1c(C)cccc1C ZINC000252634182 570089780 /nfs/dbraw/zinc/08/97/80/570089780.db2.gz WKUGQXVRLCPAQR-WIXOYMKSSA-N 0 0 491.012 7.111 50 30 JKEARN CCN1C(=O)/C(=C/C=C2/Sc3ccc(Cl)cc3N2CC)SC1=Nc1ccccc1Cl ZINC000252635976 570089839 /nfs/dbraw/zinc/08/98/39/570089839.db2.gz XDMURMAQKMEKFF-UPNXPMTCSA-N 0 0 476.454 6.934 50 30 JKEARN CC(C)(C)c1cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(C(C)(C)C)c1O ZINC000252635023 570089878 /nfs/dbraw/zinc/08/98/78/570089878.db2.gz WTJHIXLJNKZFNP-JJEISAMFSA-N 0 0 484.665 7.796 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(Br)ccc3OCC)C(=O)N2CC)cc1 ZINC000252636534 570089960 /nfs/dbraw/zinc/08/99/60/570089960.db2.gz XJRLDIXLOUYTIL-OMSSWJLUSA-N 0 0 475.408 5.870 50 30 JKEARN Cc1cc(-c2ccc(/C=C3/SC(=Nc4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])cc1C ZINC000252638050 570090062 /nfs/dbraw/zinc/09/00/62/570090062.db2.gz XZARHQFHUNZYQV-YTYDTYSUSA-N 0 0 495.560 7.280 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(F)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1OC ZINC000252637799 570090134 /nfs/dbraw/zinc/09/01/34/570090134.db2.gz XWIPSCAYHQBNOR-NSVAZKTRSA-N 0 0 479.511 5.253 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C\c3ccc(Sc4ccccc4)o3)SC2=Nc2ccccc2)cc1 ZINC000252638741 570090174 /nfs/dbraw/zinc/09/01/74/570090174.db2.gz YFOWDFHBWYTCEX-DCTKNJHXSA-N 0 0 498.629 7.244 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc(Cl)c1OC(C)C ZINC000252638336 570090264 /nfs/dbraw/zinc/09/02/64/570090264.db2.gz YBJHPHCNUXUFLP-KAJIUBQISA-N 0 0 497.016 6.923 50 30 JKEARN CCOc1ccc(/C=C2/SC(=Nc3ccccc3)N(CCOC)C2=O)cc1Br ZINC000252639782 570090298 /nfs/dbraw/zinc/09/02/98/570090298.db2.gz YNPYVAMAWRULSZ-QLDKJHNESA-N 0 0 461.381 5.098 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2C)c(C)c1 ZINC000252639554 570090334 /nfs/dbraw/zinc/09/03/34/570090334.db2.gz YLQYQFKRYTVZMI-GSMVLFLISA-N 0 0 456.567 6.458 50 30 JKEARN CCCCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)SC1=Nc1ccccc1 ZINC000252639866 570090336 /nfs/dbraw/zinc/09/03/36/570090336.db2.gz YOJJRJAKTOBJOC-AGRQLMOJSA-N 0 0 479.649 7.402 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2C)cc1 ZINC000252639720 570090354 /nfs/dbraw/zinc/09/03/54/570090354.db2.gz YNDMBEHFFAHRGL-NFFZEFDCSA-N 0 0 490.541 5.023 50 30 JKEARN CN(C)C(=O)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc([N+](=O)[O-])cc1 ZINC000252641336 570090492 /nfs/dbraw/zinc/09/04/92/570090492.db2.gz ZCBSOWHXFXLHIB-UHFFFAOYSA-N 0 0 472.530 5.646 50 30 JKEARN COc1ccc(-c2oc(N=Cc3ccc(OC)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000252642317 570090526 /nfs/dbraw/zinc/09/05/26/570090526.db2.gz ZKZLVXJWYPNAOH-UHFFFAOYSA-N 0 0 468.509 6.270 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3cccc(C)c3)N(c3cccc(C)c3)C2=O)cc(OC)c1OC ZINC000252641872 570090576 /nfs/dbraw/zinc/09/05/76/570090576.db2.gz ZHGLLDAXBIHKEM-ZCDVQNCZSA-N 0 0 474.582 6.138 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2ccc3oc(-c4cccc(C)c4)nc3c2)c1O ZINC000252642972 570090684 /nfs/dbraw/zinc/09/06/84/570090684.db2.gz ZSEOUBKLOFZGBD-UHFFFAOYSA-N 0 0 451.320 6.421 50 30 JKEARN Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N=NCc1cn(Cc2ccccc2)c2ccccc12 ZINC000252643819 570090711 /nfs/dbraw/zinc/09/07/11/570090711.db2.gz ZXFISPMCGIULDV-UHFFFAOYSA-N 0 0 465.372 6.711 50 30 JKEARN CSC(=Nc1ccccc1)NN=Cc1cc(C)cc(C=NN[C@H](Nc2ccccc2)SC)c1O ZINC000252678046 570094159 /nfs/dbraw/zinc/09/41/59/570094159.db2.gz CQSBUOCVPAJYGX-DEOSSOPVSA-N 0 0 492.674 5.357 50 30 JKEARN CSc1ccc([C@@]2(O)[C@@H](c3ccccc3)SC(=Nc3ccccc3)N2c2ccccc2)cc1 ZINC000252679242 570094217 /nfs/dbraw/zinc/09/42/17/570094217.db2.gz JWRDKALOBUJNMN-IXCJQBJRSA-N 0 0 468.647 7.236 50 30 JKEARN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679798 570094276 /nfs/dbraw/zinc/09/42/76/570094276.db2.gz RKLKVACZKFQKLQ-VGFYBFODSA-N 0 0 480.693 5.383 50 30 biogenic JKEARN c1ccc(N=C2C=CC3=N[C@]4(c5ccccc5)C[C@@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000252679918 570094356 /nfs/dbraw/zinc/09/43/56/570094356.db2.gz SXLNDPHCVCMBHL-JADSYQMUSA-N 0 0 489.622 8.051 50 30 JKEARN Cc1ccc(N=C(NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)cc1 ZINC000252679950 570094425 /nfs/dbraw/zinc/09/44/25/570094425.db2.gz UBPZFTXOVFFVGL-UHFFFAOYSA-N 0 0 455.565 6.741 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)COC(=O)CCc1ccccc1 ZINC000252680152 570094442 /nfs/dbraw/zinc/09/44/42/570094442.db2.gz WPQKMAWYKDSBAX-ZYAWZJGOSA-N 0 0 462.630 5.880 50 30 JKEARN CN(C)c1ccc(C=NN2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000252680078 570094454 /nfs/dbraw/zinc/09/44/54/570094454.db2.gz VLBYFCRUNOPIOJ-GOSISDBHSA-N 0 0 478.043 5.102 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)NCc1cccs1 ZINC000252693856 570094601 /nfs/dbraw/zinc/09/46/01/570094601.db2.gz GHNHRYJACXZOME-VWPJXBASSA-N 0 0 483.674 5.588 50 30 biogenic JKEARN C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]21 ZINC000252693881 570094681 /nfs/dbraw/zinc/09/46/81/570094681.db2.gz GPGLZMVBKWLKIY-ZPFZNSBGSA-N 0 0 466.750 8.516 50 30 biogenic JKEARN COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)O[C@H](c3ccccc3)[C@]23CC/C(=C\c2ccccc2)C3=O)cc1 ZINC000252694895 570094951 /nfs/dbraw/zinc/09/49/51/570094951.db2.gz RKBDOAXHCTZDTQ-UEKFNFLMSA-N 0 0 494.631 6.862 50 30 biogenic JKEARN O=C1c2ccc3c(c2O/C1=C\c1ccco1)[C@H](c1ccccc1OCc1ccccn1)CC(=O)O3 ZINC000253399129 570096267 /nfs/dbraw/zinc/09/62/67/570096267.db2.gz CPJDSMKANXTIIJ-ZJVWCJDDSA-N 0 0 465.461 5.311 50 30 biogenic JKEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)c(OC)c1 ZINC000253412087 570097848 /nfs/dbraw/zinc/09/78/48/570097848.db2.gz PUZMUQIEKZWYPF-NJCFKQHQSA-N 0 0 481.504 5.253 50 30 biogenic JKEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cn(C)c3ccccc23)C4=O)c(OC)c1 ZINC000253412088 570097863 /nfs/dbraw/zinc/09/78/63/570097863.db2.gz PUZMUQIEKZWYPF-WHSZKSQWSA-N 0 0 481.504 5.253 50 30 biogenic JKEARN C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C ZINC000253498040 570100558 /nfs/dbraw/zinc/10/05/58/570100558.db2.gz AHMMSNQYOPMLSX-NPFIHWEYSA-N 0 0 452.679 7.513 50 30 JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253499461 570100951 /nfs/dbraw/zinc/10/09/51/570100951.db2.gz HJPRFXLYHWGFAI-IKQUTXGTSA-N 0 0 470.782 9.418 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccco1 ZINC000253499480 570100976 /nfs/dbraw/zinc/10/09/76/570100976.db2.gz IBTWFPWBAGAKIM-WSYDCEONSA-N 0 0 467.606 5.120 50 30 biogenic JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253500224 570101402 /nfs/dbraw/zinc/10/14/02/570101402.db2.gz ZTCKLNAEULJWDY-IVOVYUGCSA-N 0 0 460.812 9.434 50 30 biogenic JKEARN CCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@H]3CC[C@H]2C1 ZINC000253501659 570102465 /nfs/dbraw/zinc/10/24/65/570102465.db2.gz LSIDWNBKDSCZRU-WAKUBLFLSA-N 0 0 470.738 8.207 50 30 JKEARN CCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(C(C)=O)=CC[C@@H]4[C@@H]3CC[C@H]2C1 ZINC000253501657 570102484 /nfs/dbraw/zinc/10/24/84/570102484.db2.gz LSIDWNBKDSCZRU-UHMJBPIFSA-N 0 0 470.738 8.207 50 30 JKEARN C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O ZINC000253508396 570102682 /nfs/dbraw/zinc/10/26/82/570102682.db2.gz FXBIRHRIYHYRSO-JVYUDLERSA-N 0 0 460.536 6.471 50 30 JKEARN COc1cc(/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)cc2c1OCO2 ZINC000253528732 570102794 /nfs/dbraw/zinc/10/27/94/570102794.db2.gz OEXWBCUJBIXUNV-OHPDZQEVSA-N 0 0 452.591 5.390 50 30 JKEARN CCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253531618 570103079 /nfs/dbraw/zinc/10/30/79/570103079.db2.gz VEBSHQCGXQQICE-KJIIFZOVSA-N 0 0 450.587 5.087 50 30 JKEARN CC(C)[C@@H]1CC[C@@]2(C#N)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)C[C@H](C)C(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253532074 570103096 /nfs/dbraw/zinc/10/30/96/570103096.db2.gz ZFEOXZZUGSBRCR-QLCXFMIISA-N 0 0 451.739 8.063 50 30 JKEARN CCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253531619 570103114 /nfs/dbraw/zinc/10/31/14/570103114.db2.gz VEBSHQCGXQQICE-QPCQQGOKSA-N 0 0 450.587 5.087 50 30 JKEARN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533455 570103311 /nfs/dbraw/zinc/10/33/11/570103311.db2.gz KWAQHRNDGOWNGW-AQDTXAMBSA-N 0 0 488.672 5.045 50 30 biogenic JKEARN C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@](O)(C(C)(C)O)C[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253610366 570104646 /nfs/dbraw/zinc/10/46/46/570104646.db2.gz HFXIUQXSRMWQMD-CWNOGNOTSA-N 0 0 456.755 7.530 50 30 JKEARN F[C@@H](C(F)(F)F)C(F)(F)C12CC3(C(F)(F)[C@H](F)C(F)(F)F)C[C@@](F)(C1)C[C@@](F)(C2)C3 ZINC000254391682 570105683 /nfs/dbraw/zinc/10/56/83/570105683.db2.gz QRFOUMBJIXTMMF-VCZKPUQHSA-N 0 0 472.260 6.829 50 30 JKEARN COc1ccc(-c2oc(N=Cc3ccc([N+](=O)[O-])cc3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000254493786 570105874 /nfs/dbraw/zinc/10/58/74/570105874.db2.gz QLSYDIPHGUMZLR-UHFFFAOYSA-N 0 0 453.454 6.161 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000254566310 570105904 /nfs/dbraw/zinc/10/59/04/570105904.db2.gz JBNKMIVUWXRCOY-SWHUNWKLSA-N 0 0 484.765 8.119 50 30 JKEARN Clc1cc(N=Cc2ccc(Br)cc2)ccc1N=Cc1ccc(Br)cc1 ZINC000254617119 570106000 /nfs/dbraw/zinc/10/60/00/570106000.db2.gz MZDIIDUMQOLLCP-UHFFFAOYSA-N 0 0 476.599 7.366 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000257347735 570152190 /nfs/dbraw/zinc/15/21/90/570152190.db2.gz RYLQXYGKSQBUBH-ZVQYAUBUSA-N 0 0 486.718 6.707 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@@]342)C1 ZINC000257347926 570152301 /nfs/dbraw/zinc/15/23/01/570152301.db2.gz ZEXMJPXGJRWQQK-RKTBTJGYSA-N 0 0 454.695 7.113 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@]432)C1 ZINC000257348228 570152349 /nfs/dbraw/zinc/15/23/49/570152349.db2.gz CLDBIVHADHSZEF-PKVIBRGFSA-N 0 0 458.727 7.417 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4C3=C[C@H]3O[C@]32C1 ZINC000257348278 570152475 /nfs/dbraw/zinc/15/24/75/570152475.db2.gz DBUSNWUAWNYISA-FOUQRPPNSA-N 0 0 454.695 7.113 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@]34O[C@]35CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]42)C1 ZINC000257348543 570152536 /nfs/dbraw/zinc/15/25/36/570152536.db2.gz GUGKLNWZNPJYBU-IAJBQJMTSA-N 0 0 458.683 6.494 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257348564 570152589 /nfs/dbraw/zinc/15/25/89/570152589.db2.gz GZAQNXZLFPMULH-NRYANEGPSA-N 0 0 482.771 6.567 50 30 JKEARN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000257348810 570152599 /nfs/dbraw/zinc/15/25/99/570152599.db2.gz JBNKMIVUWXRCOY-REQLYIQGSA-N 0 0 484.765 8.119 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@H]3O[C@]34[C@H]3CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@H]42)C1 ZINC000257349584 570152918 /nfs/dbraw/zinc/15/29/18/570152918.db2.gz PCXBUJPMGCYHRK-UBPUNRAOSA-N 0 0 456.711 7.193 50 30 JKEARN Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@@H]4CC[C@@]23C)OCCO6)cc1 ZINC000257349473 570152922 /nfs/dbraw/zinc/15/29/22/570152922.db2.gz OJMNATGGORNTTE-VIFADCPISA-N 0 0 488.690 5.855 50 30 JKEARN Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@H]4CC[C@@]23C)OCCO6)cc1 ZINC000257349470 570152956 /nfs/dbraw/zinc/15/29/56/570152956.db2.gz OJMNATGGORNTTE-BDBVNMLISA-N 0 0 488.690 5.855 50 30 JKEARN Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@H]3[C@@H]4CC[C@H]5CCC6(C[C@]5(C)[C@@H]4CC[C@]23C)OCCO6)cc1 ZINC000257349472 570152979 /nfs/dbraw/zinc/15/29/79/570152979.db2.gz OJMNATGGORNTTE-VFRHVODBSA-N 0 0 488.690 5.855 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(C)(=O)=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@]21C ZINC000257349783 570153022 /nfs/dbraw/zinc/15/30/22/570153022.db2.gz RDNPJRPSJKHSGO-CPNGCMANSA-N 0 0 480.755 6.440 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3=O ZINC000257349871 570153054 /nfs/dbraw/zinc/15/30/54/570153054.db2.gz RYQLPEIHPPIGFM-VQPOZGOUSA-N 0 0 454.695 7.305 50 30 JKEARN CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000257350547 570153227 /nfs/dbraw/zinc/15/32/27/570153227.db2.gz YHJLHWNJZIEBNI-WQCPKWSCSA-N 0 0 484.658 5.416 50 30 JKEARN CC(=O)O[C@H]1CC[C@]2(C)[C@]34O[C@H]3C[C@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]3[C@]43O[C@@H]3C[C@@]2(O)C1 ZINC000257358085 570153710 /nfs/dbraw/zinc/15/37/10/570153710.db2.gz RNDSCFXAHGRQTL-UIGSXPNXSA-N 0 0 488.709 5.663 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@@]342)C1 ZINC000257359244 570153805 /nfs/dbraw/zinc/15/38/05/570153805.db2.gz ZEXMJPXGJRWQQK-XVLTVWLESA-N 0 0 454.695 7.113 50 30 JKEARN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000261490709 570169557 /nfs/dbraw/zinc/16/95/57/570169557.db2.gz SWKQXKCKMLECFJ-MILVYFMSSA-N 0 0 456.755 8.391 50 30 JKEARN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=Cc3ccccc3)C5=O)cc2c1 ZINC000263584888 570170746 /nfs/dbraw/zinc/17/07/46/570170746.db2.gz BUSIDYMRPVHSKI-BPNSQTJDSA-N 0 0 465.461 5.006 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O ZINC000263585098 570170835 /nfs/dbraw/zinc/17/08/35/570170835.db2.gz FAOVMIIETAXJSV-IDEIYSCTSA-N 0 0 496.515 5.470 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCCO2)C3=O ZINC000263585099 570170853 /nfs/dbraw/zinc/17/08/53/570170853.db2.gz FAOVMIIETAXJSV-WZRHPCBOSA-N 0 0 496.515 5.470 50 30 biogenic JKEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCCO2)[C@@H](c1ccc(-c2ccccc2)o1)CC(=O)O3 ZINC000263585697 570171188 /nfs/dbraw/zinc/17/11/88/570171188.db2.gz LMIKDUTVALJRPS-RWTUPJDWSA-N 0 0 492.483 5.775 50 30 biogenic JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C1=O)cn2C ZINC000263585668 570171246 /nfs/dbraw/zinc/17/12/46/570171246.db2.gz LFLBYWUXEUBYRD-WHSZKSQWSA-N 0 0 481.504 5.253 50 30 biogenic JKEARN COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=Cc3ccccc3OC)C5=O)c(=O)[nH]c2c1 ZINC000263586106 570171581 /nfs/dbraw/zinc/17/15/81/570171581.db2.gz QFFSNUSFKYHSSS-HRGKPLJHSA-N 0 0 495.487 5.015 50 30 biogenic JKEARN C=C(C)COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC ZINC000263586299 570171609 /nfs/dbraw/zinc/17/16/09/570171609.db2.gz SKIVAHYWMZJGSO-QFIPXVFZSA-N 0 0 452.554 6.127 50 30 biogenic JKEARN COc1ccc(C=C2Oc3c(ccc4c3[C@H](c3cc5cc(OC)ccc5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000263586330 570171702 /nfs/dbraw/zinc/17/17/02/570171702.db2.gz SRGOAOFJPZUFAC-BJTQHKIYSA-N 0 0 495.487 5.015 50 30 biogenic JKEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(-c4ccccc4)o2)CC(=O)O3)C1=O ZINC000263586881 570172029 /nfs/dbraw/zinc/17/20/29/570172029.db2.gz ZFXGNDPDLAJJOY-FXONECCMSA-N 0 0 464.473 6.012 50 30 biogenic JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c2ccccc21 ZINC000263587358 570172136 /nfs/dbraw/zinc/17/21/36/570172136.db2.gz GAIFSJKTWFGLGC-ATDNGYSZSA-N 0 0 475.422 5.653 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 ZINC000263588621 570172534 /nfs/dbraw/zinc/17/25/34/570172534.db2.gz WHHKDGJGKCUONP-HHHXNRCGSA-N 0 0 498.642 8.042 50 30 JKEARN COc1c2c(c(Br)c3c1C=C(C(=O)c1ccc(Cl)cc1Cl)N(C)CC3)OCO2 ZINC000263588705 570172546 /nfs/dbraw/zinc/17/25/46/570172546.db2.gz XKVVZCKQAAIZFY-UHFFFAOYSA-N 0 0 485.161 5.205 50 30 JKEARN CCc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000263617357 570173173 /nfs/dbraw/zinc/17/31/73/570173173.db2.gz NJSTXAPCSVMOJO-UHFFFAOYSA-N 0 0 467.518 5.055 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(C)c(C)c3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000263616803 570173179 /nfs/dbraw/zinc/17/31/79/570173179.db2.gz KQEMGZQUHUTNJX-UHFFFAOYSA-N 0 0 467.518 5.109 50 30 JKEARN CC(C)(C)P(=NC(=Nc1ccccc1)c1ccccc1)(N1CCOCC1)N1CCOCC1 ZINC000263621465 570173714 /nfs/dbraw/zinc/17/37/14/570173714.db2.gz VUNZPNITJXJFMQ-UHFFFAOYSA-N 0 0 454.555 5.259 50 30 JKEARN O=C(N[C@@H](C(=O)O[C@H](C(=O)NCc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000328592497 570178965 /nfs/dbraw/zinc/17/89/65/570178965.db2.gz YYBPBAIYTKUNKX-SXOMAYOGSA-N 0 0 478.548 6.174 50 30 JKEARN CCCCN1c2ccccc2N=C2C1=C/C(=N/[C@H](C)C13CC4CC(CC(C4)C1)C3)N(C)N2CCCC ZINC000334159097 570184428 /nfs/dbraw/zinc/18/44/28/570184428.db2.gz MWJUNUTXACEMQA-GPIITQCUSA-N 0 0 487.736 7.187 50 30 JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccc(-c6ccccc6)cc5)C(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000390834837 570185565 /nfs/dbraw/zinc/18/55/65/570185565.db2.gz GJRPLKXMJWYDAD-RRPDLUKYSA-N 0 0 494.675 7.811 50 30 JKEARN N#Cc1ccc(Oc2ccc(Oc3ccc(C(=O)Nc4ccc(Br)cc4)cc3)cc2)cc1 ZINC000002026021 122553308 /nfs/dbraw/zinc/55/33/08/122553308.db2.gz AKOUQKYXIVKMJL-UHFFFAOYSA-N 0 0 485.337 7.158 50 30 JKEARN COc1cc(/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000013536294 124613363 /nfs/dbraw/zinc/61/33/63/124613363.db2.gz VINDPRBIBGPYLW-USPLRNBBSA-N 0 0 474.582 5.385 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000028615365 126892589 /nfs/dbraw/zinc/89/25/89/126892589.db2.gz GDBJEBZXZJDKJV-NPGCFZLRSA-N 0 0 486.062 6.707 50 30 JKEARN CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3CC)C(=O)N2CC)cc1 ZINC000033437256 127338111 /nfs/dbraw/zinc/33/81/11/127338111.db2.gz FNRKJGUQJQQDSX-NRWSLJCXSA-N 0 0 483.615 5.256 50 30 JKEARN N#Cc1c(OCC(=O)c2ccc(Br)cc2)nc2c(c1-c1cccnc1)CCc1ccccc1-2 ZINC000000642474 193869642 /nfs/dbraw/zinc/86/96/42/193869642.db2.gz XSTJNQJGQQVYHV-UHFFFAOYSA-N 0 0 496.364 5.805 50 30 JKEARN N#Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc43)n2-c2ccccc2)cc1 ZINC000000649279 193874849 /nfs/dbraw/zinc/87/48/49/193874849.db2.gz JOFZLENMWBAPAI-UHFFFAOYSA-N 0 0 491.576 5.602 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)cc3Br)n2)cc1OC ZINC000000662032 193883235 /nfs/dbraw/zinc/88/32/35/193883235.db2.gz NOWROJLKKLKPLB-UHFFFAOYSA-N 0 0 498.402 5.439 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)c(F)c1 ZINC000000663853 193883955 /nfs/dbraw/zinc/88/39/55/193883955.db2.gz CBERGHAUMBGDGL-UHFFFAOYSA-N 0 0 493.413 5.377 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N3)CCCCC2 ZINC000000674761 193890693 /nfs/dbraw/zinc/89/06/93/193890693.db2.gz LULYLQDGOSHEJK-KSSFIOAISA-N 0 0 475.496 5.591 50 30 JKEARN CC(C)CCOc1ccc(Br)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N 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ZINC000002955468 194179272 /nfs/dbraw/zinc/17/92/72/194179272.db2.gz QBGWLAFRPZVLJV-UHFFFAOYSA-N 0 0 456.571 5.724 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cccc(OC(F)(F)C(F)F)c1 ZINC000002955726 194179428 /nfs/dbraw/zinc/17/94/28/194179428.db2.gz DCEKCWYBQDWVJF-DEOSSOPVSA-N 0 0 469.478 7.386 50 30 JKEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 ZINC000002957612 194180523 /nfs/dbraw/zinc/18/05/23/194180523.db2.gz CXCFDFZQSVYBOA-QGZVFWFLSA-N 0 0 464.660 5.583 50 30 JKEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(Br)cc1 ZINC000002960688 194181714 /nfs/dbraw/zinc/18/17/14/194181714.db2.gz XPGWHTQPIJCPFX-UHFFFAOYSA-N 0 0 463.327 5.889 50 30 JKEARN CCc1ccc(C=C2SC(=S)N(CCC(=O)Nc3nnc(CC(C)C)s3)C2=O)cc1 ZINC000002951531 194177552 /nfs/dbraw/zinc/17/75/52/194177552.db2.gz MOXXFOGXQUZDPY-FOWTUZBSSA-N 0 0 460.650 5.179 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cc(Cl)ccc3C)o1)Nc1ccccc1-2 ZINC000002978106 194192079 /nfs/dbraw/zinc/19/20/79/194192079.db2.gz PYVFQLZFEDMYKO-QFIPXVFZSA-N 0 0 462.962 6.542 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)c1cnn2c1nc(-c1ccc(F)cc1)cc2C(F)(F)F ZINC000003002385 194199428 /nfs/dbraw/zinc/19/94/28/194199428.db2.gz NGYHSDIIGQKDQM-UHFFFAOYSA-N 0 0 468.332 5.825 50 30 JKEARN CCOc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000003026501 194211567 /nfs/dbraw/zinc/21/15/67/194211567.db2.gz KOABEFQAJZBBJI-UHFFFAOYSA-N 0 0 480.640 5.599 50 30 JKEARN Cc1ccc(-n2c3nc(SCC#N)n(-c4ccccc4C)c(=O)c3sc2=S)c(C)c1 ZINC000003026898 194211745 /nfs/dbraw/zinc/21/17/45/194211745.db2.gz BTCFPZHTBKCDEU-UHFFFAOYSA-N 0 0 450.614 5.508 50 30 JKEARN Cc1ccc(-n2c3nc(SCC#N)n(-c4ccc(F)cc4)c(=O)c3sc2=S)c(C)c1 ZINC000003026835 194211780 /nfs/dbraw/zinc/21/17/80/194211780.db2.gz YJCVGPQCHVWEAX-UHFFFAOYSA-N 0 0 454.577 5.339 50 30 JKEARN CCOc1ccc(-n2c3nc(SCC#N)n(-c4ccc(F)cc4)c(=O)c3sc2=S)cc1 ZINC000003026778 194211806 /nfs/dbraw/zinc/21/18/06/194211806.db2.gz VHSOPODYFFKDRK-UHFFFAOYSA-N 0 0 470.576 5.121 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccccc1Cl ZINC000003052463 194219723 /nfs/dbraw/zinc/21/97/23/194219723.db2.gz AFVGONWLNGCEGV-OPEKNORGSA-N 0 0 453.873 5.576 50 30 JKEARN O=[N+]([O-])c1ccc(/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 ZINC000003066613 194223798 /nfs/dbraw/zinc/22/37/98/194223798.db2.gz ZNQNAMBXFQNHOJ-WSDLNYQXSA-N 0 0 469.238 5.758 50 30 JKEARN Cc1ccc(/N=C/c2c(OC(=O)c3ccc(Br)cc3)ccc3ccccc32)cc1C ZINC000003088630 194224493 /nfs/dbraw/zinc/22/44/93/194224493.db2.gz MLJVRVQNWVHKCL-LQKURTRISA-N 0 0 458.355 7.189 50 30 JKEARN Cc1ccc(/N=C/c2cc(Br)c(OC(=O)c3ccccc3)c(Br)c2)c(C)c1 ZINC000003082671 194224538 /nfs/dbraw/zinc/22/45/38/194224538.db2.gz VTFJEDUFTGRCOU-DHRITJCHSA-N 0 0 487.191 6.798 50 30 JKEARN CC(=O)Nc1ccc(/N=C/c2c(OC(=O)c3cccc4ccccc43)ccc3ccccc32)cc1 ZINC000003088573 194224626 /nfs/dbraw/zinc/22/46/26/194224626.db2.gz JZQGDWDBGNYZAZ-ZCTHSVRISA-N 0 0 458.517 6.921 50 30 JKEARN O=C(Oc1ccc(/C=N/c2ccc(I)cc2)cc1[N+](=O)[O-])c1ccccc1 ZINC000003089213 194224818 /nfs/dbraw/zinc/22/48/18/194224818.db2.gz VFNUWWIIONQEQG-LPYMAVHISA-N 0 0 472.238 5.169 50 30 JKEARN CCCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1 ZINC000003089437 194224850 /nfs/dbraw/zinc/22/48/50/194224850.db2.gz TVURUEASMMLWHO-WPWMEQJKSA-N 0 0 476.485 5.530 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1ccco1)CCCC2 ZINC000003090206 194224890 /nfs/dbraw/zinc/22/48/90/194224890.db2.gz MZGLHRVRJMLCTR-UHFFFAOYSA-N 0 0 453.361 5.830 50 30 JKEARN COc1ccc(/N=C/c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)c(OC)c1 ZINC000003094712 194225177 /nfs/dbraw/zinc/22/51/77/194225177.db2.gz OWGIZZDTWNJYPV-YDZHTSKRSA-N 0 0 451.529 6.124 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000003098448 194225666 /nfs/dbraw/zinc/22/56/66/194225666.db2.gz QHZVPFCKEZYONP-MHZLTWQESA-N 0 0 457.570 5.719 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc3ccccc32)C2=C(CC(C)(C)CC2=O)N1 ZINC000003098427 194225677 /nfs/dbraw/zinc/22/56/77/194225677.db2.gz ZBOITZHFSQSLEK-HHHXNRCGSA-N 0 0 451.566 6.187 50 30 JKEARN CC(C)(C)c1cc(C(=O)ONC(=O)c2ccccc2)nn1-c1c(Cl)cc(Cl)cc1Cl ZINC000003046082 194216796 /nfs/dbraw/zinc/21/67/96/194216796.db2.gz BROJSYPYVJVSKP-UHFFFAOYSA-N 0 0 466.752 5.632 50 30 JKEARN C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000003048278 194218037 /nfs/dbraw/zinc/21/80/37/194218037.db2.gz LSNAESLCPDPZTM-UHFFFAOYSA-N 0 0 474.719 5.289 50 30 JKEARN COc1ccc(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)cc1Br ZINC000003050723 194218856 /nfs/dbraw/zinc/21/88/56/194218856.db2.gz MBFFSHXBUIUTDJ-WYMPLXKRSA-N 0 0 486.163 6.779 50 30 JKEARN N#Cc1cc(CCCCc2cc(C#N)c3ccc4ccccc4c3c2)cc2c1ccc1ccccc12 ZINC000003126349 194228820 /nfs/dbraw/zinc/22/88/20/194228820.db2.gz OTUREDHHLRCVDI-UHFFFAOYSA-N 0 0 460.580 8.608 50 30 JKEARN CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)nc1C(F)(F)F ZINC000003129615 194229259 /nfs/dbraw/zinc/22/92/59/194229259.db2.gz QPEFBDSPNXAZCT-UHFFFAOYSA-N 0 0 488.278 5.392 50 30 JKEARN O=C(OCC(F)(F)C(F)F)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 ZINC000003206123 194238955 /nfs/dbraw/zinc/23/89/55/194238955.db2.gz JSTHNLTZIGDFON-UHFFFAOYSA-N 0 0 493.784 5.217 50 30 JKEARN Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1ccc(C(F)(F)F)cc1 ZINC000003133361 194230107 /nfs/dbraw/zinc/23/01/07/194230107.db2.gz JMPXGMYPMGZGOG-UHFFFAOYSA-N 0 0 481.368 6.139 50 30 JKEARN COc1cccc(/C=N/c2ccc(-c3ccc(/N=C/c4cccc(OC)c4O)cc3)cc2)c1O ZINC000003146909 194232304 /nfs/dbraw/zinc/23/23/04/194232304.db2.gz JHABQFMZYQCUTJ-YAGSLNJISA-N 0 0 452.510 6.283 50 30 JKEARN CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000003170096 194233637 /nfs/dbraw/zinc/23/36/37/194233637.db2.gz KOKVYWSZCWWEMV-IZZDOVSWSA-N 0 0 468.487 5.452 50 30 JKEARN N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc1 ZINC000003170142 194233717 /nfs/dbraw/zinc/23/37/17/194233717.db2.gz XCVHEIPZISBWFZ-UHFFFAOYSA-N 0 0 454.718 6.078 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(Cc2ccccc2)c1NC(=O)c1ccccc1Br ZINC000003205300 194238743 /nfs/dbraw/zinc/23/87/43/194238743.db2.gz SMCFTGFSBAXAON-UHFFFAOYSA-N 0 0 482.341 5.519 50 30 JKEARN O=C(c1cc(Cl)ccc1OCc1ccccc1)[C@@H]1O[C@H]1c1cc(Cl)cc2c1OCOC2 ZINC000003189519 194236697 /nfs/dbraw/zinc/23/66/97/194236697.db2.gz QIUOJRWXDKYYSX-ZEQRLZLVSA-N 0 0 457.309 5.762 50 30 JKEARN COc1ccc(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1Br ZINC000003113196 194227142 /nfs/dbraw/zinc/22/71/42/194227142.db2.gz BHRWGRQGGCUBEE-OPEKNORGSA-N 0 0 476.157 7.323 50 30 JKEARN Cc1ccccc1-c1nc2cc(/N=C/c3cc(I)ccc3O)ccc2o1 ZINC000003113243 194227153 /nfs/dbraw/zinc/22/71/53/194227153.db2.gz AHLGKDKDGDXJSH-FSJBWODESA-N 0 0 454.267 5.864 50 30 JKEARN COc1ccc(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1Br ZINC000003113932 194227228 /nfs/dbraw/zinc/22/72/28/194227228.db2.gz WNHSPBSYRFATHW-OPEKNORGSA-N 0 0 459.702 6.809 50 30 JKEARN Fc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Cl)c(Cl)c5)nc4c3)o2)cc1Cl ZINC000003113778 194227249 /nfs/dbraw/zinc/22/72/49/194227249.db2.gz XEYAYNNIXXJZJT-XKJRVUDJSA-N 0 0 485.729 8.605 50 30 JKEARN Cc1cccc2oc(-c3ccc(/N=C/c4cc(I)ccc4O)cc3)nc21 ZINC000003114052 194227256 /nfs/dbraw/zinc/22/72/56/194227256.db2.gz RHWGJIVVFUFMJO-FSJBWODESA-N 0 0 454.267 5.864 50 30 JKEARN CCc1cccc(CC)c1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cccnc1 ZINC000003222343 194243040 /nfs/dbraw/zinc/24/30/40/194243040.db2.gz MQPIWOOHMQNEIT-UHFFFAOYSA-N 0 0 496.640 5.493 50 30 JKEARN N#Cc1c2c(sc1NC(=O)/C=C/c1cn(-c3ccccc3)nc1-c1ccccc1)CCCCC2 ZINC000003237897 194247724 /nfs/dbraw/zinc/24/77/24/194247724.db2.gz SIQLWOXQPSOTQQ-WUKNDPDISA-N 0 0 464.594 6.393 50 30 JKEARN CCCCCCCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1 ZINC000003255536 194253198 /nfs/dbraw/zinc/25/31/98/194253198.db2.gz DPKXBMXZNBATEE-UHFFFAOYSA-N 0 0 481.065 7.415 50 30 JKEARN N#CCCN(C(=O)CSc1ncnc2sc(-c3ccccc3)cc21)c1cccc(C(F)(F)F)c1 ZINC000003256717 194253686 /nfs/dbraw/zinc/25/36/86/194253686.db2.gz JFHDRTQWJPPDDN-UHFFFAOYSA-N 0 0 498.555 6.416 50 30 JKEARN N#Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000003259035 194254265 /nfs/dbraw/zinc/25/42/65/194254265.db2.gz INBAGKSPJVLRTN-UHFFFAOYSA-N 0 0 471.891 6.222 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl ZINC000003271518 194258384 /nfs/dbraw/zinc/25/83/84/194258384.db2.gz PREIGTNLMJNNOQ-UHFFFAOYSA-N 0 0 477.417 5.643 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1c(Cl)ccc(C)c1Cl ZINC000003271474 194258385 /nfs/dbraw/zinc/25/83/85/194258385.db2.gz WZYJWZWPLKIGIM-UHFFFAOYSA-N 0 0 491.444 5.952 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C ZINC000003271484 194258395 /nfs/dbraw/zinc/25/83/95/194258395.db2.gz CJVLRAVNTZKNNT-UHFFFAOYSA-N 0 0 456.999 5.298 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc21 ZINC000003277192 194260496 /nfs/dbraw/zinc/26/04/96/194260496.db2.gz GZFYYDVKFYVLGM-UHFFFAOYSA-N 0 0 457.592 6.286 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000003288191 194265671 /nfs/dbraw/zinc/26/56/71/194265671.db2.gz LOEKOGLEAWKEIO-UHFFFAOYSA-N 0 0 486.325 5.331 50 30 JKEARN Cc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)s2)cc1C ZINC000003299858 194271953 /nfs/dbraw/zinc/27/19/53/194271953.db2.gz BLQFJOFGEQQFBU-GFCCVEGCSA-N 0 0 469.661 5.687 50 30 JKEARN Cc1ccc(-c2oc(NC(=O)c3ccccc3Br)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000003305388 194274700 /nfs/dbraw/zinc/27/47/00/194274700.db2.gz OUZZSZLIEUXQDQ-UHFFFAOYSA-N 0 0 471.354 7.117 50 30 JKEARN N#Cc1c2nc3ccccc3n2c(-c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1-c1ccco1 ZINC000003312711 194277351 /nfs/dbraw/zinc/27/73/51/194277351.db2.gz IHNAUHYGYNMBEQ-UHFFFAOYSA-N 0 0 482.565 5.461 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000003290478 194266969 /nfs/dbraw/zinc/26/69/69/194266969.db2.gz JKLRSZSFQXXOKT-JOCHJYFZSA-N 0 0 491.638 5.742 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccco3)n1-c1ccccc1)CCCCC2 ZINC000003294132 194268948 /nfs/dbraw/zinc/26/89/48/194268948.db2.gz YAKFHPNGRRDOPL-UHFFFAOYSA-N 0 0 475.599 5.460 50 30 JKEARN C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1OC ZINC000003317849 194279411 /nfs/dbraw/zinc/27/94/11/194279411.db2.gz RENAHPSEGZCXDH-UHFFFAOYSA-N 0 0 486.622 6.061 50 30 JKEARN C=CCN(CC=C)C(=O)COc1ccc2c(c1)occ(Oc1ccc(-c3ccccc3)cc1)c2=O ZINC000003326291 194283441 /nfs/dbraw/zinc/28/34/41/194283441.db2.gz ZSAIRXQQPWRZNL-UHFFFAOYSA-N 0 0 467.521 5.832 50 30 JKEARN N#Cc1ccc(CSc2nnc(NC(=O)CSc3ccc4c5c(cccc53)CC4)s2)cc1 ZINC000003347174 194293821 /nfs/dbraw/zinc/29/38/21/194293821.db2.gz IAKHPLGFXRGSTO-UHFFFAOYSA-N 0 0 474.636 5.685 50 30 JKEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000003361039 194300492 /nfs/dbraw/zinc/30/04/92/194300492.db2.gz MYACTPLTSRTKDI-UHFFFAOYSA-N 0 0 491.638 5.742 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1Br ZINC000003373644 194306721 /nfs/dbraw/zinc/30/67/21/194306721.db2.gz IUSONIZTCZGQHY-UHFFFAOYSA-N 0 0 487.423 5.099 50 30 JKEARN N#Cc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1 ZINC000003364516 194302357 /nfs/dbraw/zinc/30/23/57/194302357.db2.gz LEYDPSYMUVEUHL-UHFFFAOYSA-N 0 0 465.991 5.175 50 30 JKEARN O=C1/C(=C/c2cccc3ccccc23)CC(c2ccccc2)C/C1=C/c1cccc2ccccc12 ZINC000003369304 194304845 /nfs/dbraw/zinc/30/48/45/194304845.db2.gz DZCFTXNCMBTUKK-IZDIRFCDSA-N 0 0 450.581 8.607 50 30 JKEARN Cc1cc(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(C)n1CC(F)(F)F ZINC000003413802 194316648 /nfs/dbraw/zinc/31/66/48/194316648.db2.gz AGXZOEGISQIJFB-UHFFFAOYSA-N 0 0 472.488 5.730 50 30 JKEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000003428220 194321085 /nfs/dbraw/zinc/32/10/85/194321085.db2.gz PJDSFFRDMDVPCF-UHFFFAOYSA-N 0 0 488.034 5.081 50 30 JKEARN Cc1c2cc(Br)ccc2oc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000003432102 194322657 /nfs/dbraw/zinc/32/26/57/194322657.db2.gz WNRRSYOLVAVQBL-UHFFFAOYSA-N 0 0 485.388 5.772 50 30 JKEARN N#Cc1ccc(OCCSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)cc1 ZINC000003435700 194323864 /nfs/dbraw/zinc/32/38/64/194323864.db2.gz LVCGPVPBGQKVNX-UHFFFAOYSA-N 0 0 453.489 6.146 50 30 JKEARN N#CCCCSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000003445618 194327017 /nfs/dbraw/zinc/32/70/17/194327017.db2.gz NEFLREFMDCMGQN-UHFFFAOYSA-N 0 0 457.399 5.819 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1Cl)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000003627891 194343357 /nfs/dbraw/zinc/34/33/57/194343357.db2.gz UOTTXZZNNNYTAP-HSZRJFAPSA-N 0 0 494.872 5.200 50 30 JKEARN C=CCSc1nnc(N2C(=O)C[C@@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)s1 ZINC000003629297 194343478 /nfs/dbraw/zinc/34/34/78/194343478.db2.gz ZKEYJWWCPFBMHZ-LBPRGKRZSA-N 0 0 466.415 5.651 50 30 JKEARN CCCSc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000003629111 194343588 /nfs/dbraw/zinc/34/35/88/194343588.db2.gz UIGGMZDNSGXFFA-OAHLLOKOSA-N 0 0 462.040 5.857 50 30 JKEARN CCCCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003633817 194344854 /nfs/dbraw/zinc/34/48/54/194344854.db2.gz YSNKXBYSHVWDSS-HKBQPEDESA-N 0 0 497.635 7.644 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4s3)cc2)c1O ZINC000003656910 194353748 /nfs/dbraw/zinc/35/37/48/194353748.db2.gz FBPAVTNFCJLTOY-WYMPLXKRSA-N 0 0 453.361 6.499 50 30 JKEARN O=C(/C=C/c1ccc(Br)cc1)Oc1ccccc1/C=N\c1ccc(Br)cc1 ZINC000003658195 194354593 /nfs/dbraw/zinc/35/45/93/194354593.db2.gz XWOQAOPSYIIAOD-XGAOGLQDSA-N 0 0 485.175 6.581 50 30 JKEARN N#Cc1c(/N=C/c2ccc(I)cc2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003663330 194355860 /nfs/dbraw/zinc/35/58/60/194355860.db2.gz ZCPJXFQHVIFJDJ-JVWAILMASA-N 0 0 474.301 6.840 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000003663889 194356040 /nfs/dbraw/zinc/35/60/40/194356040.db2.gz PQSBTEMQENOFCA-NRFANRHFSA-N 0 0 468.956 5.460 50 30 JKEARN C[C@@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1/N=C/c1cccc(Cl)c1Cl ZINC000003664083 194356099 /nfs/dbraw/zinc/35/60/99/194356099.db2.gz SEQFRXHSJOBKHL-WUKOTQDVSA-N 0 0 455.301 5.676 50 30 JKEARN N#Cc1c(SCc2ccccc2)cc(SCc2ccccc2)cc1SCc1ccccc1 ZINC000003665306 194356321 /nfs/dbraw/zinc/35/63/21/194356321.db2.gz WLMKQOLZEZOZEL-UHFFFAOYSA-N 0 0 469.700 8.435 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000003771697 194361301 /nfs/dbraw/zinc/36/13/01/194361301.db2.gz WATKWQKKNJBVOB-FQEVSTJZSA-N 0 0 485.653 5.974 50 30 biogenic JKEARN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C=C/C(O)(CC)CC)C[C@@H](O)C[C@@H]1O ZINC000003925433 194367064 /nfs/dbraw/zinc/36/70/64/194367064.db2.gz LVLLALCJVJNGQQ-SEODYNFXSA-N 0 0 454.695 6.427 50 30 investigational JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc(OC)c1OC ZINC000004003841 194368604 /nfs/dbraw/zinc/36/86/04/194368604.db2.gz LAVDVZBSKFSULU-RKOGDMNLSA-N 0 0 474.532 5.831 50 30 JKEARN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc(C)c4)c(OC)c3)S2)cc1 ZINC000003666559 194356813 /nfs/dbraw/zinc/35/68/13/194356813.db2.gz BZLMJFRKFVARNR-BUVRLJJBSA-N 0 0 460.555 5.483 50 30 JKEARN O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(OCc2ccccc2Cl)cc1 ZINC000003666506 194356851 /nfs/dbraw/zinc/35/68/51/194356851.db2.gz QLTWPZSBBOWKSR-UDWIEESQSA-N 0 0 489.811 7.117 50 30 JKEARN O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000003667356 194357130 /nfs/dbraw/zinc/35/71/30/194357130.db2.gz CHVGTJWPOVBUKZ-IRTIDOPGSA-N 0 0 490.506 7.774 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccccc1OCc1ccccc1 ZINC000004044594 194371853 /nfs/dbraw/zinc/37/18/53/194371853.db2.gz OXPDTYLMKFULLI-SSEXGKCCSA-N 0 0 459.589 7.619 50 30 JKEARN CN1CCN(c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1 ZINC000004044904 194372112 /nfs/dbraw/zinc/37/21/12/194372112.db2.gz OZPHOUWOQGNFCA-GDLZYMKVSA-N 0 0 496.611 5.809 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004045726 194372132 /nfs/dbraw/zinc/37/21/32/194372132.db2.gz LDHMAJRJMNQAQO-HHHXNRCGSA-N 0 0 474.601 5.123 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc(Br)c1)Nc1ccccc1N2 ZINC000004047847 194372402 /nfs/dbraw/zinc/37/24/02/194372402.db2.gz CEXCHUIKPRGQCX-CRICUBBOSA-N 0 0 479.805 7.082 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1N2 ZINC000004047852 194372427 /nfs/dbraw/zinc/37/24/27/194372427.db2.gz KYEDCNQQRBYURF-GTYOFVGBSA-N 0 0 458.561 7.458 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2 ZINC000004047864 194372457 /nfs/dbraw/zinc/37/24/57/194372457.db2.gz VDBAIGLFWBMIKT-QNLPTKCRSA-N 0 0 472.588 7.245 50 30 JKEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccccc1Cl ZINC000004047763 194372513 /nfs/dbraw/zinc/37/25/13/194372513.db2.gz SEBAFDIJOSKKDQ-YSURURNPSA-N 0 0 491.729 5.439 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000004047791 194372519 /nfs/dbraw/zinc/37/25/19/194372519.db2.gz WHTROGFVZUJNLK-WGOQTCKBSA-N 0 0 469.994 5.435 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004062033 194373798 /nfs/dbraw/zinc/37/37/98/194373798.db2.gz AVSRLLBHJAPKNM-HHHXNRCGSA-N 0 0 489.612 5.831 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)cc1 ZINC000004064992 194373968 /nfs/dbraw/zinc/37/39/68/194373968.db2.gz OYTYIPZCTOOVHO-CLYVBNDRSA-N 0 0 456.542 5.692 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000004064377 194374072 /nfs/dbraw/zinc/37/40/72/194374072.db2.gz NTWXEIZCCDYBPK-AREMUKBSSA-N 0 0 461.558 5.195 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000004064381 194374078 /nfs/dbraw/zinc/37/40/78/194374078.db2.gz VSNYRUACCDHCIS-LGGPFLRQSA-N 0 0 454.570 6.464 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC ZINC000004064924 194374096 /nfs/dbraw/zinc/37/40/96/194374096.db2.gz CNPWALFYVSZFHD-URAOTHONSA-N 0 0 484.596 6.472 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1C(F)(F)F)Nc1ccccc1N2 ZINC000004065617 194374180 /nfs/dbraw/zinc/37/41/80/194374180.db2.gz ZJXKQRGEILBXMA-LMKMVOKYSA-N 0 0 468.906 7.338 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(C3CCCCC3)C1=O)S2 ZINC000004065423 194374223 /nfs/dbraw/zinc/37/42/23/194374223.db2.gz JQOCBRLGVSQREX-SLJQUXCSSA-N 0 0 465.644 6.310 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccc1C(F)(F)F)Nc1ccccc1N2 ZINC000004065622 194374331 /nfs/dbraw/zinc/37/43/31/194374331.db2.gz ZJXKQRGEILBXMA-PUAOIOHZSA-N 0 0 468.906 7.338 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)N2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004066750 194374521 /nfs/dbraw/zinc/37/45/21/194374521.db2.gz HMHRLZCEKAQIIO-VWLOTQADSA-N 0 0 450.623 5.482 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004067129 194374549 /nfs/dbraw/zinc/37/45/49/194374549.db2.gz RAIKCPKTDDQLPO-NIYFSFCBSA-N 0 0 480.004 6.054 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000004067069 194374582 /nfs/dbraw/zinc/37/45/82/194374582.db2.gz SCQDXIBPDZUAJC-AREMUKBSSA-N 0 0 461.558 5.066 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004067128 194374607 /nfs/dbraw/zinc/37/46/07/194374607.db2.gz RAIKCPKTDDQLPO-BCHFMIIMSA-N 0 0 480.004 6.054 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004067601 194374882 /nfs/dbraw/zinc/37/48/82/194374882.db2.gz IKEDDKWGVRGGLI-CJAUYULYSA-N 0 0 465.977 5.663 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 ZINC000004067607 194374973 /nfs/dbraw/zinc/37/49/73/194374973.db2.gz YHXXEMIEICJDJD-DFBJGRDBSA-N 0 0 465.977 5.663 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC ZINC000004081744 194375719 /nfs/dbraw/zinc/37/57/19/194375719.db2.gz RKYFHYGIOFYIHC-HHHXNRCGSA-N 0 0 488.653 6.079 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC ZINC000004080776 194375754 /nfs/dbraw/zinc/37/57/54/194375754.db2.gz HZILJFBKWHGTBS-DWXRJYCRSA-N 0 0 456.542 5.692 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000004081696 194375780 /nfs/dbraw/zinc/37/57/80/194375780.db2.gz PVGITMOHCCLYPS-JRPXNJEYSA-N 0 0 484.596 6.472 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)c(Br)c2)cc1 ZINC000004081899 194375801 /nfs/dbraw/zinc/37/58/01/194375801.db2.gz FMNJHPVEJVEDJB-WGDIFIGCSA-N 0 0 493.376 6.576 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)c(C)c3)N(C3CCCCC3)C1=O)S2 ZINC000004081434 194375804 /nfs/dbraw/zinc/37/58/04/194375804.db2.gz RAMQGRGGDZHGMV-SCMILFJUSA-N 0 0 479.671 6.619 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3C)N(C3CCCCC3)C1=O)S2 ZINC000004081440 194375833 /nfs/dbraw/zinc/37/58/33/194375833.db2.gz NBDXFFOZIWHJGC-SCMILFJUSA-N 0 0 479.671 6.619 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cc(Br)ccc1F)Nc1ccccc1N2 ZINC000004082917 194375951 /nfs/dbraw/zinc/37/59/51/194375951.db2.gz GPIAWUMRTMLNLL-CPJLOUKISA-N 0 0 463.350 6.568 50 30 JKEARN CC(=O)Nc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1 ZINC000004082103 194375984 /nfs/dbraw/zinc/37/59/84/194375984.db2.gz FRAFNTPDYZSVSK-SMTACHQSSA-N 0 0 478.643 5.952 50 30 JKEARN O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2 ZINC000004082281 194376006 /nfs/dbraw/zinc/37/60/06/194376006.db2.gz XMTWKOCZPKKSJD-NRUKRWIHSA-N 0 0 486.571 7.062 50 30 JKEARN O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000004086546 194376333 /nfs/dbraw/zinc/37/63/33/194376333.db2.gz AYLWUJRGKZVCLK-PUAOIOHZSA-N 0 0 484.905 7.218 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(c3ccc(O)cc3)C1=O)S2 ZINC000004109174 194378557 /nfs/dbraw/zinc/37/85/57/194378557.db2.gz QHNMFGSEPCDYIP-SLJQUXCSSA-N 0 0 475.595 5.888 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc3ccccc32)N(c2ccc(O)cc2)C1=O ZINC000004109167 194378568 /nfs/dbraw/zinc/37/85/68/194378568.db2.gz WWSAIHXAMTZFLW-GZCDXWOBSA-N 0 0 481.602 6.724 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@@H](C)c3ccccc3)N(C3CCCCC3)C1=O)S2 ZINC000004109229 194378622 /nfs/dbraw/zinc/37/86/22/194378622.db2.gz JDVABKASCBVMPV-MWVNEDQNSA-N 0 0 479.671 6.432 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(c3ccc(O)cc3)C1=O)S2 ZINC000004109175 194378631 /nfs/dbraw/zinc/37/86/31/194378631.db2.gz PXOAQARAFPIMGO-SLJQUXCSSA-N 0 0 475.595 5.888 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3C)N(c3ccc(O)cc3)C1=O)S2 ZINC000004109284 194378637 /nfs/dbraw/zinc/37/86/37/194378637.db2.gz VHFVRKAXYYCZCH-SCMILFJUSA-N 0 0 489.622 6.196 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(c3ccc(O)cc3)C1=O)S2 ZINC000004109176 194378640 /nfs/dbraw/zinc/37/86/40/194378640.db2.gz WPUHEHRFIFVORR-SLJQUXCSSA-N 0 0 475.595 5.888 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc3ccccc3c2)N(c2ccc(O)cc2)C1=O ZINC000004109168 194378669 /nfs/dbraw/zinc/37/86/69/194378669.db2.gz RVMOMBBSHJKAKO-GZCDXWOBSA-N 0 0 481.602 6.724 50 30 JKEARN C[C@@H](/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(O)cc1)c1ccccc1 ZINC000004109159 194378677 /nfs/dbraw/zinc/37/86/77/194378677.db2.gz ZLMGMDPZJSMDLJ-MHHTWEAUSA-N 0 0 459.596 6.000 50 30 JKEARN C[C@H](/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(O)cc1)c1ccccc1 ZINC000004109158 194378683 /nfs/dbraw/zinc/37/86/83/194378683.db2.gz ZLMGMDPZJSMDLJ-CAFUBXQWSA-N 0 0 459.596 6.000 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000004177972 194382951 /nfs/dbraw/zinc/38/29/51/194382951.db2.gz QAANDYPHGAULJT-PPHZAIPVSA-N 0 0 450.494 6.087 50 30 JKEARN Cc1ccc(-n2ncc(C#N)c2N(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000004109902 194379084 /nfs/dbraw/zinc/37/90/84/194379084.db2.gz CVMKCCUXIRSQFD-UHFFFAOYSA-N 0 0 490.695 7.854 50 30 JKEARN COc1cc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC ZINC000004110523 194379420 /nfs/dbraw/zinc/37/94/20/194379420.db2.gz WNRPXUVZAKVTPL-XGCWNURASA-N 0 0 488.540 5.226 50 30 JKEARN COc1cc(CN=NC(=S)Nc2ccccc2)ccc1OCc1c(Cl)ccc(Cl)c1Cl ZINC000004136410 194380842 /nfs/dbraw/zinc/38/08/42/194380842.db2.gz UEWVXNAAMJYJFK-RPPGKUMJSA-N 0 0 494.831 6.966 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000004199732 194384053 /nfs/dbraw/zinc/38/40/53/194384053.db2.gz LHWOTOQRFIGKNX-CBZJRKILSA-N 0 0 469.497 5.611 50 30 JKEARN O=C(/C=C/c1cccc(Br)c1)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000004552158 194391902 /nfs/dbraw/zinc/39/19/02/194391902.db2.gz MEIMHYBGAMDDQW-FMIVXFBMSA-N 0 0 475.298 5.762 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC=C2C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2)c([N+](=O)[O-])c1 ZINC000004552030 194391963 /nfs/dbraw/zinc/39/19/63/194391963.db2.gz QFQDGYYMPCCKEZ-ZOODIOSSSA-N 0 0 492.491 6.537 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 ZINC000004635510 194392762 /nfs/dbraw/zinc/39/27/62/194392762.db2.gz BJGLNJIZLHXDEC-NRFANRHFSA-N 0 0 460.883 5.965 50 30 JKEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)=C(C)NC2=C1C(=O)CCC2 ZINC000004635746 194392828 /nfs/dbraw/zinc/39/28/28/194392828.db2.gz FIPOYEIFKZLLTG-JOCHJYFZSA-N 0 0 474.910 6.274 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004635588 194392839 /nfs/dbraw/zinc/39/28/39/194392839.db2.gz WBVDORHSYVXKOL-VWLOTQADSA-N 0 0 497.561 6.158 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004636600 194392884 /nfs/dbraw/zinc/39/28/84/194392884.db2.gz XHSOXKKLXRAJSS-RBTNQOKQSA-N 0 0 498.623 6.548 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000004647309 194393218 /nfs/dbraw/zinc/39/32/18/194393218.db2.gz RYFQVNSPZJOWIN-HXUWFJFHSA-N 0 0 459.424 5.300 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000004637478 194393230 /nfs/dbraw/zinc/39/32/30/194393230.db2.gz SDTADRFGPVUFCS-RXFWQSSRSA-N 0 0 453.517 5.221 50 30 JKEARN CC1=Nc2nc3ccccc3n2[C@H](c2ccc(I)cc2)C1C(=O)c1ccccc1 ZINC000005918502 194408288 /nfs/dbraw/zinc/40/82/88/194408288.db2.gz TWMNOTRKQHNATQ-JOCHJYFZSA-N 0 0 491.332 5.813 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CCC2 ZINC000005928451 194408709 /nfs/dbraw/zinc/40/87/09/194408709.db2.gz WKGBGPUVKBXWTO-NRFANRHFSA-N 0 0 453.633 5.424 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3C)n2)cc1 ZINC000006090102 194412230 /nfs/dbraw/zinc/41/22/30/194412230.db2.gz SIRUADWUSYHSOF-UHFFFAOYSA-N 0 0 493.632 7.034 50 30 JKEARN CN(C)c1cc(Cl)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] ZINC000006077178 194411728 /nfs/dbraw/zinc/41/17/28/194411728.db2.gz DKNGSSIZMDFYCI-AREMUKBSSA-N 0 0 475.976 6.777 50 30 JKEARN CC(C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O ZINC000008396102 194440052 /nfs/dbraw/zinc/44/00/52/194440052.db2.gz DNDBPSBNQHWMSF-VXLYETTFSA-N 0 0 457.349 5.344 50 30 JKEARN CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000008396580 194440291 /nfs/dbraw/zinc/44/02/91/194440291.db2.gz LBPBXLONOYVUAC-OAQYLSRUSA-N 0 0 465.402 5.353 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 ZINC000008426778 194444283 /nfs/dbraw/zinc/44/42/83/194444283.db2.gz KBSWBBDWSWSRAV-GUMONVLZSA-N 0 0 473.598 5.473 50 30 JKEARN CCCCCCCOc1ccc(/C=N/NC(=S)NCc2ccc(OCCCC)cc2)cc1 ZINC000008427505 194444288 /nfs/dbraw/zinc/44/42/88/194444288.db2.gz QJPHNYFQAXOCCF-SGWCAAJKSA-N 0 0 455.668 6.213 50 30 JKEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000008426770 194444352 /nfs/dbraw/zinc/44/43/52/194444352.db2.gz DYNLJNXRCHMSJK-XQTMCRIDSA-N 0 0 499.942 5.738 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008415450 194443064 /nfs/dbraw/zinc/44/30/64/194443064.db2.gz WXBYEKIDGNAOMG-FQRUVTKNSA-N 0 0 453.517 5.221 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000008438438 194447101 /nfs/dbraw/zinc/44/71/01/194447101.db2.gz QJMXVGZPGNASJP-UQQQWYQISA-N 0 0 486.637 6.509 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(OCC#N)c(OCC)c3)C(=O)N2CC)cc1 ZINC000008438847 194447393 /nfs/dbraw/zinc/44/73/93/194447393.db2.gz ZLACVJWGZYEKGO-SGXAETBLSA-N 0 0 451.548 5.010 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C(=O)N2C)cc1 ZINC000008438913 194447446 /nfs/dbraw/zinc/44/74/46/194447446.db2.gz KXUHACMNSKSMFE-LXIZZWGISA-N 0 0 475.570 5.123 50 30 JKEARN Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3Cl)C4)c(=O)c2c1 ZINC000008444221 194449894 /nfs/dbraw/zinc/44/98/94/194449894.db2.gz GTIJUYRURIFXCS-YMGMXPECSA-N 0 0 482.967 6.734 50 30 biogenic,in-vitro JKEARN Cc1ccc(/N=C2\S/C(=C3\c4cc([N+](=O)[O-])ccc4N(C)C3=O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000008435367 194446305 /nfs/dbraw/zinc/44/63/05/194446305.db2.gz YIVZOTBPVAFHGJ-QHZZAZJUSA-N 0 0 484.537 5.367 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(OC)c4)c3C)C2=N)S1 ZINC000008450649 194451077 /nfs/dbraw/zinc/45/10/77/194451077.db2.gz HMQOKTZIRJHNKZ-UGIGCIEISA-N 0 0 477.634 6.082 50 30 JKEARN C=CCCCCCCCCC(=O)Nc1cc2ccccc2cc1NC(=O)CCCCCCCCC=C ZINC000008452178 194451454 /nfs/dbraw/zinc/45/14/54/194451454.db2.gz FKONCYIPVHGRJK-UHFFFAOYSA-N 0 0 490.732 9.330 50 30 JKEARN C=CCn1c(SCc2cccc(C)c2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1 ZINC000008671146 194474058 /nfs/dbraw/zinc/47/40/58/194474058.db2.gz PTDDPLOQWXWBDK-UHFFFAOYSA-N 0 0 476.553 5.701 50 30 JKEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 ZINC000009222973 194608549 /nfs/dbraw/zinc/60/85/49/194608549.db2.gz NIWVEEJHMYAZMK-WGPBWIAQSA-N 0 0 481.600 5.058 50 30 JKEARN CCCOc1c(Br)cc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1OC ZINC000009254628 194638724 /nfs/dbraw/zinc/63/87/24/194638724.db2.gz TUMBRCNHEWWTNX-UHFFFAOYSA-N 0 0 472.364 5.494 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1Cl ZINC000009283339 194657385 /nfs/dbraw/zinc/65/73/85/194657385.db2.gz RNVYYSNMOXGUJB-UHFFFAOYSA-N 0 0 451.964 5.252 50 30 JKEARN COc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2-c2ccccc2Cl)cc1 ZINC000009284472 194659987 /nfs/dbraw/zinc/65/99/87/194659987.db2.gz ITMKATVICZORSQ-UHFFFAOYSA-N 0 0 475.961 5.199 50 30 JKEARN Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000009323280 194691453 /nfs/dbraw/zinc/69/14/53/194691453.db2.gz WWHUUDINVXJMAS-WYMPLXKRSA-N 0 0 498.633 6.014 50 30 JKEARN COc1ccc(C(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)cc1OC ZINC000009355629 194710537 /nfs/dbraw/zinc/71/05/37/194710537.db2.gz DTMYNONAQOEXJB-UHFFFAOYSA-N 0 0 492.500 5.257 50 30 JKEARN N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000009355634 194710644 /nfs/dbraw/zinc/71/06/44/194710644.db2.gz IUZVQFKNVGKJAH-UHFFFAOYSA-N 0 0 481.908 5.649 50 30 JKEARN CCn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000009602467 194805343 /nfs/dbraw/zinc/80/53/43/194805343.db2.gz MLUDGNPTZAPTIK-UHFFFAOYSA-N 0 0 496.640 5.615 50 30 JKEARN COc1cccc(-c2nc(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)cs2)c1OC ZINC000009868507 195004976 /nfs/dbraw/zinc/00/49/76/195004976.db2.gz BRTTVHZKGOOOIB-ZDUSSCGKSA-N 0 0 453.589 5.066 50 30 JKEARN Cc1ccc(N2C(=O)c3ccccc3N(Cc3ccccc3)[C@@H]2c2ccc(OCC#N)cc2)cc1 ZINC000009891786 195015221 /nfs/dbraw/zinc/01/52/21/195015221.db2.gz JUEFFEDFEAMICR-LJAQVGFWSA-N 0 0 459.549 6.263 50 30 JKEARN O=C(OC(c1ccccc1)=C1CCC[C@H](Sc2ccccc2[N+](=O)[O-])C1=O)c1ccccc1 ZINC000012599469 195044820 /nfs/dbraw/zinc/04/48/20/195044820.db2.gz ZYQYSMCGCBPNAP-BJHAJFLLSA-N 0 0 459.523 6.077 50 30 JKEARN Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@H](c1ccc(C(C)(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012600184 195045547 /nfs/dbraw/zinc/04/55/47/195045547.db2.gz CPKBAZVTPYNXPZ-DEOSSOPVSA-N 0 0 469.633 6.086 50 30 JKEARN CC[C@H](C)CCCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000012617694 195055669 /nfs/dbraw/zinc/05/56/69/195055669.db2.gz ZPOJMHZHUJAOLF-NRFANRHFSA-N 0 0 476.646 5.652 50 30 JKEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1Cl ZINC000012617619 195055749 /nfs/dbraw/zinc/05/57/49/195055749.db2.gz SHQRLRRCKGTLRK-UHFFFAOYSA-N 0 0 498.910 5.263 50 30 JKEARN Cc1cc(C)c(N=C2C=C(NS(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)c(C)c1 ZINC000012622632 195057868 /nfs/dbraw/zinc/05/78/68/195057868.db2.gz VQPFRCRJRTVYBQ-BGABXYSRSA-N 0 0 472.610 5.907 50 30 JKEARN N#Cc1ccc(CSc2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3o2)cc1 ZINC000012623332 195058211 /nfs/dbraw/zinc/05/82/11/195058211.db2.gz HTIIVALHQFHSRX-UHFFFAOYSA-N 0 0 455.948 5.446 50 30 JKEARN Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)nc2-c2ccc(C)cc2)cc1 ZINC000012596515 195043692 /nfs/dbraw/zinc/04/36/92/195043692.db2.gz HREAHOMHLDPYKU-UHFFFAOYSA-N 0 0 497.649 5.975 50 30 JKEARN Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000012639323 195069739 /nfs/dbraw/zinc/06/97/39/195069739.db2.gz MRSXWBWSCQZDPN-UHFFFAOYSA-N 0 0 459.958 5.731 50 30 JKEARN COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2[C@@H]2CCCC[C@@H]2C)cc1 ZINC000012641582 195071327 /nfs/dbraw/zinc/07/13/27/195071327.db2.gz RXFCJJLHEUHROV-YZZKKUAISA-N 0 0 475.618 5.696 50 30 JKEARN CC(C)(C)c1ccc(-c2nn(CN(CCC#N)Cc3cccnc3)c(=S)n2-c2ccccc2)cc1 ZINC000012642351 195071924 /nfs/dbraw/zinc/07/19/24/195071924.db2.gz VVVPZISRRBSNIF-UHFFFAOYSA-N 0 0 482.657 6.136 50 30 JKEARN COC(=O)C1=C2N(C)c3ccccc3N2C(Nc2ccc(C)cc2)=N[C@]1(c1ccccc1)C(F)(F)F ZINC000012644178 195072943 /nfs/dbraw/zinc/07/29/43/195072943.db2.gz AWJWWHVRPOCSLF-SANMLTNESA-N 0 0 492.501 5.385 50 30 JKEARN CCCCCCn1nc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c2ccccc2c1=O ZINC000012645211 195073620 /nfs/dbraw/zinc/07/36/20/195073620.db2.gz GFOUAKLTWKOHMP-UHFFFAOYSA-N 0 0 450.542 5.024 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012648780 195074958 /nfs/dbraw/zinc/07/49/58/195074958.db2.gz UHSZUPHJTPXZPU-PBBNMVCDSA-N 0 0 481.552 6.214 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012648785 195074998 /nfs/dbraw/zinc/07/49/98/195074998.db2.gz UHSZUPHJTPXZPU-ONOMSOESSA-N 0 0 481.552 6.214 50 30 JKEARN COc1ccc(S(=O)(=O)N=C2C=C(Nc3cc(Cl)ccc3C)C(=O)c3ccccc32)cc1 ZINC000012650297 195075621 /nfs/dbraw/zinc/07/56/21/195075621.db2.gz BBCFZPCTFOPFHK-HPNDGRJYSA-N 0 0 466.946 5.027 50 30 JKEARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccc(Cl)cc2)COC(C)(C)C4)cc1 ZINC000012650527 195075635 /nfs/dbraw/zinc/07/56/35/195075635.db2.gz WXQTUTUFTDYIGD-UVHMKAGCSA-N 0 0 479.005 5.706 50 30 JKEARN COc1ccc(-c2oc(NC(=O)COC(=O)C(C)(C)C)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000012651076 195075966 /nfs/dbraw/zinc/07/59/66/195075966.db2.gz LCDDZXVFLABKLS-UHFFFAOYSA-N 0 0 462.502 5.030 50 30 JKEARN O=C(c1cccc2ccccc21)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000012652121 195076553 /nfs/dbraw/zinc/07/65/53/195076553.db2.gz XBELDQSIKKWVRJ-GDLZYMKVSA-N 0 0 478.979 7.314 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000012628271 195060626 /nfs/dbraw/zinc/06/06/26/195060626.db2.gz OBKIPEPIRJBBPA-PNJMJVHGSA-N 0 0 493.560 5.003 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3s2)ccc1OCCCOc1ccccc1Cl ZINC000012628665 195061013 /nfs/dbraw/zinc/06/10/13/195061013.db2.gz PSIASQYFDVAJJD-WGOQTCKBSA-N 0 0 467.978 6.252 50 30 JKEARN CCOC(=O)N1CCc2c(sc(/N=C\c3cccc(OC)c3)c2C(=O)Nc2ccc(C)cc2)C1 ZINC000012629075 195061291 /nfs/dbraw/zinc/06/12/91/195061291.db2.gz CIIINKDZIZWNBR-DICXZTSXSA-N 0 0 477.586 5.583 50 30 JKEARN COc1cccc(NC(=O)[C@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)c1 ZINC000012629419 195061772 /nfs/dbraw/zinc/06/17/72/195061772.db2.gz OWPIOLJQHRLFFL-MLNTVTBVSA-N 0 0 473.598 5.288 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000012631726 195063999 /nfs/dbraw/zinc/06/39/99/195063999.db2.gz TYISBNORCPBVGG-BJUXRVGASA-N 0 0 480.815 5.391 50 30 JKEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)c1nc(-c2ccccc2)cs1 ZINC000012632609 195064645 /nfs/dbraw/zinc/06/46/45/195064645.db2.gz YKUWBGLQMDNEFZ-UHFFFAOYSA-N 0 0 495.670 5.596 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000012633992 195065776 /nfs/dbraw/zinc/06/57/76/195065776.db2.gz BRFGOEPTVSSIFH-IPMKNSEASA-N 0 0 480.703 6.066 50 30 JKEARN CCc1cc(C(=O)OC)c(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)s1 ZINC000012636092 195067743 /nfs/dbraw/zinc/06/77/43/195067743.db2.gz FLYKHZWACCCHKH-QTJUSOIVSA-N 0 0 493.610 5.262 50 30 JKEARN CC(C)=CCCC1=CC[C@H](/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)[C@H](C)C1 ZINC000012660095 195079945 /nfs/dbraw/zinc/07/99/45/195079945.db2.gz GYWGPHKZANOTEQ-QSOZIGLESA-N 0 0 467.411 6.193 50 30 biogenic JKEARN CC(C)=CCCC1=CC[C@H](/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)[C@@H](C)C1 ZINC000012660097 195079957 /nfs/dbraw/zinc/07/99/57/195079957.db2.gz GYWGPHKZANOTEQ-VISNFXCDSA-N 0 0 467.411 6.193 50 30 biogenic JKEARN CC(C)=CCCC1=CC[C@H](C=Nn2c(=O)[nH]c3c4cc(Br)ccc4[nH]c3c2=O)[C@H](C)C1 ZINC000012660178 195080122 /nfs/dbraw/zinc/08/01/22/195080122.db2.gz UKMPJDQLLGWRHK-BDGUZBFISA-N 0 0 483.410 5.486 50 30 biogenic JKEARN CC(C)=CCCC1=CC[C@@H](C=Nn2c(=O)[nH]c3c4cc(Br)ccc4[nH]c3c2=O)[C@@H](C)C1 ZINC000012660181 195080151 /nfs/dbraw/zinc/08/01/51/195080151.db2.gz UKMPJDQLLGWRHK-QWRGLFMHSA-N 0 0 483.410 5.486 50 30 biogenic JKEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 ZINC000012661267 195081017 /nfs/dbraw/zinc/08/10/17/195081017.db2.gz MZBVEIDYCNWRKM-XKBDTSMFSA-N 0 0 477.645 6.436 50 30 biogenic JKEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(Cl)c(OC(C)C)c(OC)c3)c12 ZINC000012681243 195084327 /nfs/dbraw/zinc/08/43/27/195084327.db2.gz RARJGTVKOJLTPY-VAWYXSNFSA-N 0 0 463.965 6.129 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(CCC(C)=O)cc2)c1 ZINC000012696053 195090067 /nfs/dbraw/zinc/09/00/67/195090067.db2.gz UDTFFONBINMKNN-UHFFFAOYSA-N 0 0 498.000 5.462 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N(Cc1ccccc1)C(C)(C)C ZINC000012655629 195077972 /nfs/dbraw/zinc/07/79/72/195077972.db2.gz YHLLVDOXPKOEQY-UHFFFAOYSA-N 0 0 478.662 5.525 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@@]54C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000012658546 195078799 /nfs/dbraw/zinc/07/87/99/195078799.db2.gz GSIDIGLXCWJQPN-YMEQZMBDSA-N 0 0 480.689 6.629 50 30 biogenic JKEARN CCOCCC/N=C1\SC[C@@H](CC)N1C(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000012658885 195078862 /nfs/dbraw/zinc/07/88/62/195078862.db2.gz PBHXGFLCXBFITJ-BGQJIPHFSA-N 0 0 453.633 5.714 50 30 JKEARN COc1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F ZINC000012719781 195097451 /nfs/dbraw/zinc/09/74/51/195097451.db2.gz IGMLVIBGKJFADA-MZZKRTEKSA-N 0 0 454.513 6.121 50 30 JKEARN C[C@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000012777698 195122213 /nfs/dbraw/zinc/12/22/13/195122213.db2.gz ADZLPZHLBLGNES-HNNXBMFYSA-N 0 0 472.595 5.316 50 30 JKEARN N#Cc1cccc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)c1 ZINC000012802308 195140082 /nfs/dbraw/zinc/14/00/82/195140082.db2.gz APWUAFREVMNQLY-LJQANCHMSA-N 0 0 468.376 5.270 50 30 JKEARN C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1ccc2c(c1)CCCC2 ZINC000012805372 195141344 /nfs/dbraw/zinc/14/13/44/195141344.db2.gz SGAYZDSHAGTCJM-IBGZPJMESA-N 0 0 494.620 5.106 50 30 JKEARN CC(C)(C)[C@H]1CCc2nc(SCCO[C@@H]3CCCCO3)c(C#N)c(-c3cccs3)c2C1 ZINC000012855783 195157274 /nfs/dbraw/zinc/15/72/74/195157274.db2.gz KOKGGPSAYSHQSL-HTAPYJJXSA-N 0 0 456.677 6.468 50 30 JKEARN CC(C)(C)[C@@H]1CCc2nc(SCCO[C@@H]3CCCCO3)c(C#N)c(-c3cccs3)c2C1 ZINC000012855776 195157367 /nfs/dbraw/zinc/15/73/67/195157367.db2.gz KOKGGPSAYSHQSL-VGOFRKELSA-N 0 0 456.677 6.468 50 30 JKEARN CCOC(=O)c1sc(NC2CC2)nc1CSc1nc(C(F)(F)F)cc(-c2ccco2)c1C#N ZINC000020607455 195181489 /nfs/dbraw/zinc/18/14/89/195181489.db2.gz VIKMBHRWPZKQSA-UHFFFAOYSA-N 0 0 494.520 5.732 50 30 JKEARN CCCNc1nc(CSc2nc(C(F)(F)F)cc(-c3ccco3)c2C#N)c(C(=O)OCC)s1 ZINC000020607361 195181521 /nfs/dbraw/zinc/18/15/21/195181521.db2.gz GYVCYVLKCHHSRY-UHFFFAOYSA-N 0 0 496.536 5.979 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccccc3)c(N)c2c1-c1ccc(Br)cc1 ZINC000020814525 195229346 /nfs/dbraw/zinc/22/93/46/195229346.db2.gz NXVUZKFJWBNUNH-UHFFFAOYSA-N 0 0 464.348 5.014 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccc(O)cc1 ZINC000020840832 195229978 /nfs/dbraw/zinc/22/99/78/195229978.db2.gz FMWTVQAAPHBMCB-UHFFFAOYSA-N 0 0 455.326 5.243 50 30 JKEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)nc(-c3ccco3)c2CS1 ZINC000020840960 195230065 /nfs/dbraw/zinc/23/00/65/195230065.db2.gz YRFYJQIOOIYACL-UHFFFAOYSA-N 0 0 493.032 5.397 50 30 aggregator JKEARN N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000020890990 195237131 /nfs/dbraw/zinc/23/71/31/195237131.db2.gz HLXXNEZIWMVEBV-UHFFFAOYSA-N 0 0 460.921 5.365 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(Cc2ccccc2)CC1 ZINC000020891027 195237169 /nfs/dbraw/zinc/23/71/69/195237169.db2.gz UWHADWXTYZEUSI-UHFFFAOYSA-N 0 0 474.948 5.361 50 30 JKEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(Cc5ccccc5)CC4)o3)o2)cc1 ZINC000020891009 195237261 /nfs/dbraw/zinc/23/72/61/195237261.db2.gz NPBFGWPICBCPQS-UHFFFAOYSA-N 0 0 453.542 6.153 50 30 JKEARN N#Cc1cccc(S(=O)(=O)Nc2ccc(CCc3nc4ccccc4n3-c3ccccc3)cc2)c1 ZINC000021357473 195297807 /nfs/dbraw/zinc/29/78/07/195297807.db2.gz QPWOPSXOCZEOCM-UHFFFAOYSA-N 0 0 478.577 5.483 50 30 JKEARN N#C[C@H](COC(=O)CCc1ncc(-c2ccccc2Br)o1)Cc1ccc(F)cc1 ZINC000058023055 195363007 /nfs/dbraw/zinc/36/30/07/195363007.db2.gz VLBMJCFVDLEMEX-MRXNPFEDSA-N 0 0 457.299 5.101 50 30 JKEARN CCCCCCCN(C(=S)Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000059835331 195412868 /nfs/dbraw/zinc/41/28/68/195412868.db2.gz XHYCIBAQHKWODT-DEOSSOPVSA-N 0 0 499.652 5.916 50 30 JKEARN O=c1oc2ccc(Br)cc2cc1-c1nn(-c2ccccc2)cc1/C=N\Cc1ccccc1 ZINC000105870722 195449161 /nfs/dbraw/zinc/44/91/61/195449161.db2.gz DIUOPYQUGAEECA-NTFVMDSBSA-N 0 0 484.353 6.027 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253533346 195477532 /nfs/dbraw/zinc/47/75/32/195477532.db2.gz ILBQPUONEWYHNJ-VMQDIAFOSA-N 0 0 456.652 5.061 50 30 biogenic JKEARN CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC ZINC000095811657 129922589 /nfs/dbraw/zinc/92/25/89/129922589.db2.gz KCNIYOMOUYURBQ-UHFFFAOYSA-N 0 0 458.680 6.387 50 30 JKEARN CC(C)c1nnc(S[C@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)n1Cc1ccco1 ZINC000096248599 130002432 /nfs/dbraw/zinc/00/24/32/130002432.db2.gz MOEYASVAUVMCIM-VVRYKASASA-N 0 0 450.608 5.404 50 30 JKEARN COc1cc(/C=C\C(=O)c2c(C)nc3ccccc3c2-c2ccc(C)cc2)cc(OC)c1OC ZINC000096265986 130003854 /nfs/dbraw/zinc/00/38/54/130003854.db2.gz UZPISTVQBWNLQM-QINSGFPZSA-N 0 0 453.538 6.441 50 30 JKEARN COc1ccccc1/C=C\C(=O)c1c(=O)n(C)c2ccc(Br)cc2c1-c1ccccc1 ZINC000096265922 130003876 /nfs/dbraw/zinc/00/38/76/130003876.db2.gz TUWOLYIPKTWZKD-QINSGFPZSA-N 0 0 474.354 5.873 50 30 JKEARN N#Cc1cccc([C@H](CC(=O)NC[C@@H]2COc3ccccc3O2)c2c[nH]c3ccccc32)c1Cl ZINC000096289134 130034351 /nfs/dbraw/zinc/03/43/51/130034351.db2.gz QNBSDPNJLUPFKR-NQIIRXRSSA-N 0 0 471.944 5.171 50 30 JKEARN COc1cccc(/C=C/C(=O)c2sc(/C=C\c3cccc(OC)c3OC)nc2C)c1OC ZINC000096316148 130058810 /nfs/dbraw/zinc/05/88/10/130058810.db2.gz HSMISUICERBSGM-GQJHWZHGSA-N 0 0 451.544 5.552 50 30 JKEARN COc1cc(/C=C2\OCc3nc4ccccc4c(-c4ccccc4)c3C2=O)cc(OC)c1OC ZINC000096319354 130064194 /nfs/dbraw/zinc/06/41/94/130064194.db2.gz NGFIONYWGKKSCV-XKZIYDEJSA-N 0 0 453.494 5.682 50 30 JKEARN Cc1ccccc1/C=C\C(=O)c1c(N2CCN(C)CC2)nc2ccc(Cl)cc2c1-c1ccccc1 ZINC000096402199 130078802 /nfs/dbraw/zinc/07/88/02/130078802.db2.gz ORPVWFZUBRONQN-QINSGFPZSA-N 0 0 482.027 6.512 50 30 JKEARN C[C@H](c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1-c1ccc(F)cc1)N(C)C ZINC000096447665 130081165 /nfs/dbraw/zinc/08/11/65/130081165.db2.gz MYHZTITYPQAVSF-XMSCMFJESA-N 0 0 479.625 5.002 50 30 JKEARN COc1ccccc1/C=C(\C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1)c1ccccc1 ZINC000096481883 130100719 /nfs/dbraw/zinc/10/07/19/130100719.db2.gz ZUIYLQOALUSUHZ-QFBZFQIZSA-N 0 0 454.526 5.114 50 30 JKEARN S=c1n(-c2ccccc2)s/c(=N/C(=N/c2ccccc2)c2ccccc2)n1-c1ccccc1 ZINC000102302973 130118844 /nfs/dbraw/zinc/11/88/44/130118844.db2.gz MTGNIZUYHSUVDH-XQHINZDJSA-N 0 0 464.619 6.738 50 30 JKEARN Cc1cccc(C(C)C)c1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102299953 130118940 /nfs/dbraw/zinc/11/89/40/130118940.db2.gz PFTXEIWGBUZSCG-XYFLVOAHSA-N 0 0 481.548 5.436 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)cc1C ZINC000102437327 130131525 /nfs/dbraw/zinc/13/15/25/130131525.db2.gz PSAIWBSCMRIYHG-ONQGDUAMSA-N 0 0 484.596 5.753 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102484335 130137986 /nfs/dbraw/zinc/13/79/86/130137986.db2.gz WRWJWHWGBACINA-JBCNATCCSA-N 0 0 476.579 5.691 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102484030 130138005 /nfs/dbraw/zinc/13/80/05/130138005.db2.gz LIESFAVWWGYDQZ-AYWGPLOBSA-N 0 0 462.933 5.146 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102486784 130141256 /nfs/dbraw/zinc/14/12/56/130141256.db2.gz MWMIEGXSKJCZEI-CZNAVJSXSA-N 0 0 470.569 5.616 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102489414 130143186 /nfs/dbraw/zinc/14/31/86/130143186.db2.gz KKZNKWXYHQVGOS-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102489403 130143342 /nfs/dbraw/zinc/14/33/42/130143342.db2.gz KKZNKWXYHQVGOS-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 ZINC000102493325 130147761 /nfs/dbraw/zinc/14/77/61/130147761.db2.gz GNERAGMQUSLPQX-MOBKVPTQSA-N 0 0 458.514 5.679 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102495049 130149200 /nfs/dbraw/zinc/14/92/00/130149200.db2.gz JXTPMKKUQLFATP-YDJIHCHBSA-N 0 0 484.961 5.057 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102496105 130150319 /nfs/dbraw/zinc/15/03/19/130150319.db2.gz FHUYVPKNZCDCNQ-LFVOPCPISA-N 0 0 454.935 5.048 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000102496756 130150681 /nfs/dbraw/zinc/15/06/81/130150681.db2.gz RNRSDAFOCBZGHM-MOBKVPTQSA-N 0 0 483.351 5.327 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000102497743 130151708 /nfs/dbraw/zinc/15/17/08/130151708.db2.gz QFVRXJWLZSUWAF-MOBKVPTQSA-N 0 0 490.512 5.079 50 30 JKEARN COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000102501465 130155530 /nfs/dbraw/zinc/15/55/30/130155530.db2.gz NFELDCVZQIEDJD-MRJHHRETSA-N 0 0 478.476 5.209 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102501195 130155559 /nfs/dbraw/zinc/15/55/59/130155559.db2.gz KCIBFHDPJBZZTB-JBCNATCCSA-N 0 0 492.578 5.310 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102502811 130156964 /nfs/dbraw/zinc/15/69/64/130156964.db2.gz DRELZSJKGJNHQU-BUANBSPESA-N 0 0 486.593 6.430 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102504880 130159045 /nfs/dbraw/zinc/15/90/45/130159045.db2.gz IMMQFLMKCQUHAV-KQAPWQHSSA-N 0 0 482.605 6.663 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102506915 130161310 /nfs/dbraw/zinc/16/13/10/130161310.db2.gz HMNUZFWYNSOHIX-NHFXJNLRSA-N 0 0 484.961 5.144 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000102507166 130161716 /nfs/dbraw/zinc/16/17/16/130161716.db2.gz PNPPZHVDMJKQRP-JBCNATCCSA-N 0 0 460.486 5.070 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102509055 130163059 /nfs/dbraw/zinc/16/30/59/130163059.db2.gz QAYZEYAIHGWCBP-MOBKVPTQSA-N 0 0 488.565 5.822 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102510118 130164510 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/nfs/dbraw/zinc/27/92/94/130279294.db2.gz FSHBSARVZIPSHB-SOIUSXPSSA-N 0 0 459.929 5.285 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102735085 130279421 /nfs/dbraw/zinc/27/94/21/130279421.db2.gz WPQPFNIZWSKDNN-NGAXIMOQSA-N 0 0 481.592 5.929 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770846 130295416 /nfs/dbraw/zinc/29/54/16/130295416.db2.gz PRYFFHBBNMFPEQ-ONLXDWTESA-N 0 0 499.611 5.016 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000102771538 130296763 /nfs/dbraw/zinc/29/67/63/130296763.db2.gz WDXQDGJEOQSLJQ-PMLJWHLSSA-N 0 0 488.590 5.616 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000102771394 130296793 /nfs/dbraw/zinc/29/67/93/130296793.db2.gz VJDAGIGMGJIMDN-CIKQMSCWSA-N 0 0 482.561 5.554 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccccc3)ccc2O1 ZINC000102771412 130296894 /nfs/dbraw/zinc/29/68/94/130296894.db2.gz UADQZKWQXMXLLK-HPASZNQBSA-N 0 0 486.524 5.385 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CSCc1cccc(F)c1)N2 ZINC000102775921 130298645 /nfs/dbraw/zinc/29/86/45/130298645.db2.gz HMVRJFDPIMNQPM-HSZRJFAPSA-N 0 0 457.615 5.582 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CSCc1cccc(Cl)c1)N2 ZINC000102775827 130298652 /nfs/dbraw/zinc/29/86/52/130298652.db2.gz KFEZOGSZTKXABX-HSZRJFAPSA-N 0 0 474.070 6.096 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CSCc1ccc(C)cc1)N2 ZINC000102775926 130298655 /nfs/dbraw/zinc/29/86/55/130298655.db2.gz LHTXPENVSRZOAK-XMMPIXPASA-N 0 0 453.652 5.751 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CSCc1cccc(Cl)c1)N2 ZINC000102775825 130298697 /nfs/dbraw/zinc/29/86/97/130298697.db2.gz KFEZOGSZTKXABX-QHCPKHFHSA-N 0 0 474.070 6.096 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102797319 130306048 /nfs/dbraw/zinc/30/60/48/130306048.db2.gz KBFXRYGVERXRAX-CJJGVWJISA-N 0 0 480.495 5.635 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102797669 130306447 /nfs/dbraw/zinc/30/64/47/130306447.db2.gz ZMFQQJVMAYGDJY-IUKMQXEJSA-N 0 0 470.569 5.400 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(C)c(F)c2)c2nc3ccccc3nc21 ZINC000102818023 130315178 /nfs/dbraw/zinc/31/51/78/130315178.db2.gz VCBCREMEBALMFZ-UHFFFAOYSA-N 0 0 462.569 6.511 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc21 ZINC000102818136 130315521 /nfs/dbraw/zinc/31/55/21/130315521.db2.gz YRHNWPFKECKFOV-UHFFFAOYSA-N 0 0 490.604 6.081 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc([C@@H](C)CC)cc2)c2nc3ccccc3nc12 ZINC000102818272 130315550 /nfs/dbraw/zinc/31/55/50/130315550.db2.gz NXXNDWYKSYXRHW-IBGZPJMESA-N 0 0 457.622 6.370 50 30 JKEARN Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc(F)c2)cc1 ZINC000102858836 130328808 /nfs/dbraw/zinc/32/88/08/130328808.db2.gz MNSLDAXBBJEQQN-MRJHHRETSA-N 0 0 462.477 5.509 50 30 JKEARN Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(F)c2)cc1 ZINC000102858841 130328857 /nfs/dbraw/zinc/32/88/57/130328857.db2.gz MNSLDAXBBJEQQN-JBCNATCCSA-N 0 0 462.477 5.509 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1Cl ZINC000102861829 130332641 /nfs/dbraw/zinc/33/26/41/130332641.db2.gz BRNZQVURBISBLC-LFVOPCPISA-N 0 0 454.935 5.048 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102862551 130334542 /nfs/dbraw/zinc/33/45/42/130334542.db2.gz YZMIKHZGSSTHRC-ZHHPLPSFSA-N 0 0 486.549 5.330 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102864622 130336517 /nfs/dbraw/zinc/33/65/17/130336517.db2.gz KELDXXSYRJEJEG-ZHHPLPSFSA-N 0 0 470.550 5.630 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102865580 130338372 /nfs/dbraw/zinc/33/83/72/130338372.db2.gz RDYKTEAZSBDBNO-ONQGDUAMSA-N 0 0 499.563 5.259 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102865836 130338868 /nfs/dbraw/zinc/33/88/68/130338868.db2.gz NXXJRVZMCITUFM-ZZIWUOEGSA-N 0 0 484.577 5.856 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C(C)C)cc2)o1 ZINC000102872150 130343792 /nfs/dbraw/zinc/34/37/92/130343792.db2.gz AGBHZMMEIICJSW-ZZIWUOEGSA-N 0 0 486.593 6.564 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102874111 130346198 /nfs/dbraw/zinc/34/61/98/130346198.db2.gz XUVPYXOBVVRCTI-MOBKVPTQSA-N 0 0 494.341 5.093 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000102874279 130346305 /nfs/dbraw/zinc/34/63/05/130346305.db2.gz CQWQHFXTKCMOEI-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000102874281 130346376 /nfs/dbraw/zinc/34/63/76/130346376.db2.gz CQWQHFXTKCMOEI-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102874113 130346451 /nfs/dbraw/zinc/34/64/51/130346451.db2.gz XUVPYXOBVVRCTI-HOGKFDNTSA-N 0 0 494.341 5.093 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000102875197 130346962 /nfs/dbraw/zinc/34/69/62/130346962.db2.gz CIFQBEZDNKVWRC-ONQGDUAMSA-N 0 0 485.580 5.205 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000102876665 130349388 /nfs/dbraw/zinc/34/93/88/130349388.db2.gz FAZNBSHXVYFSMG-HFEWCJDKSA-N 0 0 474.969 6.193 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102877354 130350243 /nfs/dbraw/zinc/35/02/43/130350243.db2.gz VZTIJQBJXBNQKR-AGGMBTAESA-N 0 0 471.494 5.139 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102877707 130351093 /nfs/dbraw/zinc/35/10/93/130351093.db2.gz DVBKZBDKTUBJBV-HOGKFDNTSA-N 0 0 490.606 6.116 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102877950 130351716 /nfs/dbraw/zinc/35/17/16/130351716.db2.gz TVDHBUUVVCTSJQ-LFVOPCPISA-N 0 0 454.935 5.048 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102879836 130355151 /nfs/dbraw/zinc/35/51/51/130355151.db2.gz ANHYTPWEHXYVCC-HOGKFDNTSA-N 0 0 458.514 5.679 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102880176 130355714 /nfs/dbraw/zinc/35/57/14/130355714.db2.gz ACSPCLUBONSFSD-SOIUSXPSSA-N 0 0 459.929 5.285 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1 ZINC000102885159 130366112 /nfs/dbraw/zinc/36/61/12/130366112.db2.gz MDHUZFSYUUXUPU-CZNAVJSXSA-N 0 0 480.520 5.184 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102885389 130366136 /nfs/dbraw/zinc/36/61/36/130366136.db2.gz JNZMVXIHSNDMCL-AYWGPLOBSA-N 0 0 458.470 5.144 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000102888229 130369741 /nfs/dbraw/zinc/36/97/41/130369741.db2.gz IXROISCGEAKUOO-UUALVTFQSA-N 0 0 494.547 5.492 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102889694 130371157 /nfs/dbraw/zinc/37/11/57/130371157.db2.gz FEGZHZRNYXXOLF-NPJIAGGLSA-N 0 0 496.588 5.965 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000102889536 130371195 /nfs/dbraw/zinc/37/11/95/130371195.db2.gz FJCBWDNZDQYFGJ-YDJIHCHBSA-N 0 0 468.734 5.729 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccs3)sc2c1 ZINC000102890989 130372045 /nfs/dbraw/zinc/37/20/45/130372045.db2.gz VAXXTFITBLZGBC-JBCNATCCSA-N 0 0 490.562 5.064 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102891257 130372718 /nfs/dbraw/zinc/37/27/18/130372718.db2.gz SFIDVHMFICGNCV-HOGKFDNTSA-N 0 0 480.948 5.569 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102892449 130374769 /nfs/dbraw/zinc/37/47/69/130374769.db2.gz ZNTKJGAJVYNHSF-VZZOHVMLSA-N 0 0 485.536 5.285 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000102896383 130377816 /nfs/dbraw/zinc/37/78/16/130377816.db2.gz KICGFZQYNWRKTI-ZLYDLHQSSA-N 0 0 498.579 5.206 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccccc4)[C@H]3C1=O)CCCC2 ZINC000102912239 130387546 /nfs/dbraw/zinc/38/75/46/130387546.db2.gz HZEMEAFFKBPSFH-XPWALMASSA-N 0 0 489.984 5.203 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102924751 130394365 /nfs/dbraw/zinc/39/43/65/130394365.db2.gz RFVZXECDESZGRG-COUQNMRISA-N 0 0 470.550 5.548 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102926233 130397629 /nfs/dbraw/zinc/39/76/29/130397629.db2.gz QHKRHQKPYWEKKX-ASBZNUFUSA-N 0 0 464.543 5.740 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000102926513 130398305 /nfs/dbraw/zinc/39/83/05/130398305.db2.gz SLVBAWRNEHHSNX-HOGKFDNTSA-N 0 0 490.512 5.079 50 30 JKEARN CCOc1ccc(N2C(=O)c3ccccc3C(=CNc3sc4c(c3C#N)CCCCC4)C2=O)cc1 ZINC000103004151 130449045 /nfs/dbraw/zinc/44/90/45/130449045.db2.gz YBPHDCIMNBJEIB-JJIBRWJFSA-N 0 0 483.593 5.927 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000103129402 130605540 /nfs/dbraw/zinc/60/55/40/130605540.db2.gz OXCLWRHTZCIGOG-IUKMQXEJSA-N 0 0 490.987 5.844 50 30 JKEARN COc1cc(/C=N/c2ccc(NC(C)=O)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000103748318 130659328 /nfs/dbraw/zinc/65/93/28/130659328.db2.gz GPSCNXSITPAXKL-YDZHTSKRSA-N 0 0 450.407 5.013 50 30 JKEARN Brc1ccc(-c2ccc(C=NN=c3cc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)cc1 ZINC000008424506 518207255 /nfs/dbraw/zinc/20/72/55/518207255.db2.gz OLNGQGXMHYMEAV-PCLIKHOPSA-N 0 0 481.398 5.146 50 30 JKEARN C#CC1(NS(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CCCCC1 ZINC000008618015 518239096 /nfs/dbraw/zinc/23/90/96/518239096.db2.gz MOKDJMONQASOSX-UHFFFAOYSA-N 0 0 450.969 5.014 50 30 JKEARN C#CCN(Cc1ccco1)C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c21 ZINC000012247598 518263200 /nfs/dbraw/zinc/26/32/00/518263200.db2.gz NNDIHRXIZVAUQX-UHFFFAOYSA-N 0 0 466.541 5.272 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O ZINC000012342653 518264260 /nfs/dbraw/zinc/26/42/60/518264260.db2.gz JSQKWCXUGOVHCB-WOJGMQOQSA-N 0 0 462.752 5.351 50 30 JKEARN CC(=O)c1ccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)cc1 ZINC000004105722 518298478 /nfs/dbraw/zinc/29/84/78/518298478.db2.gz WEAVOLDLEQZIBD-SMTACHQSSA-N 0 0 475.570 6.207 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1OCC ZINC000033349152 518317020 /nfs/dbraw/zinc/31/70/20/518317020.db2.gz NZVXUUHYXVRDSK-USJIPDHTSA-N 0 0 495.044 6.687 50 30 JKEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1OC ZINC000013362074 518328078 /nfs/dbraw/zinc/32/80/78/518328078.db2.gz FZHPHTLZBMULEF-QHCPKHFHSA-N 0 0 463.537 5.342 50 30 JKEARN CC(=O)c1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020558975 518342998 /nfs/dbraw/zinc/34/29/98/518342998.db2.gz SBEREPTXDNGMLS-OEAKJJBVSA-N 0 0 466.946 5.029 50 30 JKEARN C#Cc1cccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cccc(C#C)c4)cc3)cc2)c1 ZINC000003143990 518366724 /nfs/dbraw/zinc/36/67/24/518366724.db2.gz XMBXXPJAJILDJD-UHFFFAOYSA-N 0 0 456.501 5.946 50 30 JKEARN C(=[NH+][N-]c1cccc2cccnc21)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000009012868 518376048 /nfs/dbraw/zinc/37/60/48/518376048.db2.gz VYHKOMSJIOLONK-BSFFCRAZSA-N 0 0 467.576 7.037 50 30 JKEARN c1ccc(COc2cccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)c2)cc1 ZINC000008872315 518376167 /nfs/dbraw/zinc/37/61/67/518376167.db2.gz DMTMJHSETZRHBC-ZTKZIYFRSA-N 0 0 479.588 5.631 50 30 JKEARN c1ccc(Nc2nc(N=NCc3cccc(Oc4ccccc4)c3)nc(Nc3ccccc3)n2)cc1 ZINC000008872371 518376753 /nfs/dbraw/zinc/37/67/53/518376753.db2.gz UCIQKLOZYRBOBL-ZTKZIYFRSA-N 0 0 473.540 6.597 50 30 JKEARN c1sc2ncnc(N=NCc3cccc(OCc4cccc5ccccc54)c3)c2c1-c1ccccc1 ZINC000009290826 518377812 /nfs/dbraw/zinc/37/78/12/518377812.db2.gz HRGFRYDJOUNENJ-ATZGPIRCSA-N 0 0 486.600 7.537 50 30 JKEARN C(=N/n1c2ccccc2c2ccccc21)\c1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1 ZINC000002250324 518379321 /nfs/dbraw/zinc/37/93/21/518379321.db2.gz QPNVJLSKXMOZLW-WXGDAXOSSA-N 0 0 462.556 7.667 50 30 JKEARN C/C(=N/OCc1ccc(C(F)(F)F)cc1)c1cc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1C ZINC000035843426 518455761 /nfs/dbraw/zinc/45/57/61/518455761.db2.gz CQMMLEWXSRQZDX-FZPRHHONSA-N 0 0 484.468 7.691 50 30 JKEARN C/C(=N/OCc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2)n(-c2ccccc2F)c1C ZINC000035843423 518456582 /nfs/dbraw/zinc/45/65/82/518456582.db2.gz SOTUBSIPGZAEDT-FZPRHHONSA-N 0 0 484.468 7.691 50 30 JKEARN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1)c1ccccc1 ZINC000009209870 518456991 /nfs/dbraw/zinc/45/69/91/518456991.db2.gz QLBJJLPMDNTPFE-TYDYEGSESA-N 0 0 497.558 6.504 50 30 JKEARN C/C(=N/OCc1ccccc1F)c1cc(-c2ccc(F)cc2)n(-c2cccc(Cl)c2)c1C ZINC000035843479 518458126 /nfs/dbraw/zinc/45/81/26/518458126.db2.gz UMCRDKKOLZJPIQ-LQNQUEJISA-N 0 0 450.916 7.325 50 30 JKEARN CC(N=Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(I)cc1 ZINC000012343316 518468424 /nfs/dbraw/zinc/46/84/24/518468424.db2.gz YVWYTDMIXBAJHM-WGOQTCKBSA-N 0 0 491.336 5.646 50 30 JKEARN C/C(=N\OC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc21)c1ccc(C(C)C)cc1 ZINC000008454686 518470113 /nfs/dbraw/zinc/47/01/13/518470113.db2.gz DUSHAGWFCXSCQK-RUMWWMSVSA-N 0 0 466.581 7.393 50 30 JKEARN C/C(=N\OCc1cccc(C(=O)Sc2ccc(C(F)(F)F)cc2)c1)c1ccc(Cl)c(Cl)c1 ZINC000008648461 518471497 /nfs/dbraw/zinc/47/14/97/518471497.db2.gz GHKTVZOCFHAZKP-IPPBACCNSA-N 0 0 498.353 7.886 50 30 JKEARN C/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1)c1cccs1 ZINC000009304770 518471516 /nfs/dbraw/zinc/47/15/16/518471516.db2.gz WTZJSWCRZWHEON-WQABDCJVSA-N 0 0 499.596 5.294 50 30 JKEARN C/C=C/Oc1ccc(C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)c2nc3ccccc3o2)cc1 ZINC000011614466 518548818 /nfs/dbraw/zinc/54/88/18/518548818.db2.gz JFTMNKNOIZDPTQ-MJCUTZSVSA-N 0 0 450.321 7.471 50 30 JKEARN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@@H]1CCCO1 ZINC000014742027 518590162 /nfs/dbraw/zinc/59/01/62/518590162.db2.gz VQYRHNSMGBNOHC-UGKGYDQZSA-N 0 0 490.604 5.411 50 30 JKEARN CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cc(Br)ccc1O[C@@H]2c1ccccc1 ZINC000002926474 518597038 /nfs/dbraw/zinc/59/70/38/518597038.db2.gz GRHZKJFWKKKIPG-XMMPIXPASA-N 0 0 480.446 7.261 50 30 JKEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)c(=O)oc2c1 ZINC000009060240 518615864 /nfs/dbraw/zinc/61/58/64/518615864.db2.gz HDRJOSRVWWRPMZ-UHFFFAOYSA-N 0 0 485.584 5.271 50 30 JKEARN C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccccc3C(=O)OCC)c2c1 ZINC000015880508 518616271 /nfs/dbraw/zinc/61/62/71/518616271.db2.gz MLXUNNRAETURSH-UHFFFAOYSA-N 0 0 485.536 6.492 50 30 JKEARN C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1 ZINC000028182408 518617194 /nfs/dbraw/zinc/61/71/94/518617194.db2.gz NTHAPGMRIMYQTC-UHFFFAOYSA-N 0 0 484.552 6.298 50 30 JKEARN C=C(C)CSc1nnc2n1c1c(c(=O)n2-c2ccc(OC)cc2)C2(CCCCC2)Cc2ccccc2-1 ZINC000001770290 518626613 /nfs/dbraw/zinc/62/66/13/518626613.db2.gz BEBDXFZSAWFOMT-UHFFFAOYSA-N 0 0 498.652 5.982 50 30 JKEARN C=C(C)CSc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)s1 ZINC000013019457 518627626 /nfs/dbraw/zinc/62/76/26/518627626.db2.gz WFMWXEVIUWGGRB-KRWDZBQOSA-N 0 0 491.063 5.923 50 30 JKEARN C=C(C)C[C@H](c1ccco1)N(C(=S)Nc1ccc(C(=O)OC)cc1)c1ccc(OC)cc1 ZINC000012325057 518637060 /nfs/dbraw/zinc/63/70/60/518637060.db2.gz IUBAMPKDHIRRGZ-JOCHJYFZSA-N 0 0 450.560 5.986 50 30 JKEARN C=C(C)Cn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000002181976 518640136 /nfs/dbraw/zinc/64/01/36/518640136.db2.gz JYXOIYKAUCFOEP-UHFFFAOYSA-N 0 0 451.444 6.512 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2cc(Cl)sc2Cl)nc2sc3c(c2c1=O)CCCC3 ZINC000002898766 518640148 /nfs/dbraw/zinc/64/01/48/518640148.db2.gz XDWNDEXFGRJWNU-UHFFFAOYSA-N 0 0 485.483 6.256 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000009250943 518640369 /nfs/dbraw/zinc/64/03/69/518640369.db2.gz JUSNDTJHEBACPM-UHFFFAOYSA-N 0 0 462.640 5.891 50 30 biogenic JKEARN C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1 ZINC000000639199 518640566 /nfs/dbraw/zinc/64/05/66/518640566.db2.gz REQJFKIASNJVLI-UHFFFAOYSA-N 0 0 462.800 5.912 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000006073600 518640918 /nfs/dbraw/zinc/64/09/18/518640918.db2.gz DZWTXCQVAIEULZ-UHFFFAOYSA-N 0 0 470.638 6.219 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccncc1 ZINC000016807835 518641258 /nfs/dbraw/zinc/64/12/58/518641258.db2.gz KUNQKWSXWCZULB-UHFFFAOYSA-N 0 0 457.559 5.439 50 30 JKEARN C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3cccc(-c4ccc(F)cc4)c3)C[C@H]2C(=O)OC)CC1 ZINC000014954128 518644583 /nfs/dbraw/zinc/64/45/83/518644583.db2.gz VSOHGBXHAMSZMW-ZFWHIUCFSA-N 0 0 476.592 5.141 50 30 JKEARN C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1 ZINC000011913457 518650375 /nfs/dbraw/zinc/65/03/75/518650375.db2.gz YOWOFWBERVGPCG-UHFFFAOYSA-N 0 0 486.974 6.862 50 30 JKEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303497 518716563 /nfs/dbraw/zinc/71/65/63/518716563.db2.gz YLRSEBNEYNIEEJ-JOCHJYFZSA-N 0 0 470.013 5.402 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302508 518719563 /nfs/dbraw/zinc/71/95/63/518719563.db2.gz VYQISHAKPDQWBB-XMMPIXPASA-N 0 0 487.600 5.904 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307015 518725550 /nfs/dbraw/zinc/72/55/50/518725550.db2.gz BTPJXXMKLQAODX-QHCPKHFHSA-N 0 0 475.564 5.941 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036308359 518726019 /nfs/dbraw/zinc/72/60/19/518726019.db2.gz KDUVUFLXLDUPSF-DEOSSOPVSA-N 0 0 457.574 5.895 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308159 518726276 /nfs/dbraw/zinc/72/62/76/518726276.db2.gz XLOHRPHJGWDISP-QHCPKHFHSA-N 0 0 457.574 5.802 50 30 JKEARN C=CCN(C(=O)CCc1ccc(-c2ccccc2)o1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009670994 518730927 /nfs/dbraw/zinc/73/09/27/518730927.db2.gz PBSPFPPKODXQPP-UHFFFAOYSA-N 0 0 492.622 5.625 50 30 JKEARN C=CCN(C(=O)CSc1nc(=O)c2c(C)c(C)sc2[nH]1)c1nc(-c2ccccc2)cs1 ZINC000016044958 518733192 /nfs/dbraw/zinc/73/31/92/518733192.db2.gz YXDNXSWXHPITPI-UHFFFAOYSA-N 0 0 468.629 5.036 50 30 JKEARN C=CCN(C(=O)COc1ccc2c(c1)occ(-c1ccc(OC)c(OC)c1)c2=O)C1CCCCC1 ZINC000009053227 518733987 /nfs/dbraw/zinc/73/39/87/518733987.db2.gz BAYNPKVURNHKKP-UHFFFAOYSA-N 0 0 477.557 5.203 50 30 biogenic JKEARN C=CCN(C(=O)[C@@H](C)N1c2cc(C(=O)OCC)ccc2Sc2ccccc2C1=O)c1ccccc1 ZINC000021939628 518735036 /nfs/dbraw/zinc/73/50/36/518735036.db2.gz AIKDEFPLBRMLOL-LJQANCHMSA-N 0 0 486.593 5.582 50 30 JKEARN C=CCN(C(=O)Cc1coc2cc(C)ccc12)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000008761831 518735098 /nfs/dbraw/zinc/73/50/98/518735098.db2.gz COULIGGNBQXWDP-UHFFFAOYSA-N 0 0 466.584 5.030 50 30 JKEARN C=CCN(C(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C1CC1)CC2)C1CCCC1 ZINC000037603062 518735846 /nfs/dbraw/zinc/73/58/46/518735846.db2.gz LUMCSVGUTXNTGR-WDYNHAJCSA-N 0 0 486.656 5.685 50 30 JKEARN C=CCN(C(=O)c1ccccc1OCc1ccccc1C)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000003439949 518740691 /nfs/dbraw/zinc/74/06/91/518740691.db2.gz RPMZVLNGAJIWJL-UHFFFAOYSA-N 0 0 475.013 7.184 50 30 JKEARN C=CCN(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000035214320 518745547 /nfs/dbraw/zinc/74/55/47/518745547.db2.gz GKDNPONPHWRHEY-NTEUORMPSA-N 0 0 493.560 5.052 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)CCc1ccccc1 ZINC000035104562 518746478 /nfs/dbraw/zinc/74/64/78/518746478.db2.gz YOXMQEMKZAQVBZ-UHFFFAOYSA-N 0 0 464.606 5.372 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1ccc(C)cc1 ZINC000036120251 518748388 /nfs/dbraw/zinc/74/83/88/518748388.db2.gz ARFDYRULPNDHEO-VWLOTQADSA-N 0 0 474.626 5.198 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)c1cccc(F)c1 ZINC000036119298 518748477 /nfs/dbraw/zinc/74/84/77/518748477.db2.gz DHWVFFZRSPMFLA-DEOSSOPVSA-N 0 0 492.616 5.337 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)C1CCCC1 ZINC000036119301 518748608 /nfs/dbraw/zinc/74/86/08/518748608.db2.gz OJQWGZGMBINHOQ-QHCPKHFHSA-N 0 0 466.647 5.075 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1cccc(Cl)c1 ZINC000036120270 518749068 /nfs/dbraw/zinc/74/90/68/518749068.db2.gz RAITUDBFPUXXKZ-DEOSSOPVSA-N 0 0 495.044 5.543 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccccc1 ZINC000036117120 518749079 /nfs/dbraw/zinc/74/90/79/518749079.db2.gz YXJGUPNXDMLMHM-SANMLTNESA-N 0 0 488.653 5.705 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)c1ccccc1F ZINC000036116044 518749602 /nfs/dbraw/zinc/74/96/02/518749602.db2.gz NERJKIBIGCDOJP-QHCPKHFHSA-N 0 0 499.007 5.374 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccc(C)cc1 ZINC000036119286 518752113 /nfs/dbraw/zinc/75/21/13/518752113.db2.gz OWWZNXJCMPOHHH-RUZDIDTESA-N 0 0 488.653 5.507 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccco1 ZINC000036117107 518752174 /nfs/dbraw/zinc/75/21/74/518752174.db2.gz ILBFXHPBEJXTAS-HSZRJFAPSA-N 0 0 478.614 5.298 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1ccccc1F ZINC000036120255 518752430 /nfs/dbraw/zinc/75/24/30/518752430.db2.gz SBSPMHXQJGZCEB-XMMPIXPASA-N 0 0 478.589 5.029 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)c1ccc(C)cc1 ZINC000036122148 518752708 /nfs/dbraw/zinc/75/27/08/518752708.db2.gz SFIQOIVJBIYJFW-DEOSSOPVSA-N 0 0 474.626 5.198 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)C1CCCC1 ZINC000036119299 518753087 /nfs/dbraw/zinc/75/30/87/518753087.db2.gz OJQWGZGMBINHOQ-HSZRJFAPSA-N 0 0 466.647 5.075 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)c1ccccc1 ZINC000036116374 518753573 /nfs/dbraw/zinc/75/35/73/518753573.db2.gz XTHGNRWRFWYXDO-XMMPIXPASA-N 0 0 495.044 5.543 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(C(C)(C)C)cc1)C(=O)/C=C/c1ccccc1 ZINC000016504293 518755680 /nfs/dbraw/zinc/75/56/80/518755680.db2.gz GBYWHXCXYOVJTN-AJFHRXSQSA-N 0 0 498.692 6.248 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1)C(=O)CC(C)C ZINC000036051467 518756777 /nfs/dbraw/zinc/75/67/77/518756777.db2.gz YWPPCIHNVHYONT-UHFFFAOYSA-N 0 0 464.997 5.500 50 30 JKEARN C=CCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000003355675 518757884 /nfs/dbraw/zinc/75/78/84/518757884.db2.gz YXZCFTJLNFBXLH-UHFFFAOYSA-N 0 0 491.396 5.601 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(F)c1)C(=O)c1ccc(F)cc1 ZINC000036052169 518758595 /nfs/dbraw/zinc/75/85/95/518758595.db2.gz DWPJWDURMBBAEH-UHFFFAOYSA-N 0 0 486.522 5.393 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(F)c1)C(=O)Cc1ccccc1 ZINC000036052180 518758701 /nfs/dbraw/zinc/75/87/01/518758701.db2.gz XRIUBBYHYJUZNT-UHFFFAOYSA-N 0 0 482.559 5.183 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(F)c1)C(=O)c1ccc(C)cc1 ZINC000036052176 518758712 /nfs/dbraw/zinc/75/87/12/518758712.db2.gz UMQDXQYSIMQFOV-UHFFFAOYSA-N 0 0 482.559 5.562 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)c1ccccc1C ZINC000036045019 518758857 /nfs/dbraw/zinc/75/88/57/518758857.db2.gz YTVHVRKGBFBOPN-UHFFFAOYSA-N 0 0 464.569 5.423 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(C)c1)C(=O)c1ccc(OC)cc1 ZINC000036049575 518759044 /nfs/dbraw/zinc/75/90/44/518759044.db2.gz ICYSABPWPQIVFO-UHFFFAOYSA-N 0 0 480.568 5.123 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(F)c1)C(=O)c1ccccc1C ZINC000036052181 518759303 /nfs/dbraw/zinc/75/93/03/518759303.db2.gz GNYYAXWVYCKPOL-UHFFFAOYSA-N 0 0 482.559 5.562 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)c(Cl)c1)C(=O)NC(C)(C)C ZINC000036049730 518759435 /nfs/dbraw/zinc/75/94/35/518759435.db2.gz KUSCHMANKUWCQS-UHFFFAOYSA-N 0 0 483.975 5.266 50 30 JKEARN C=CCN(CC=C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(Cl)cc2Cl)cc1 ZINC000023454208 518767200 /nfs/dbraw/zinc/76/72/00/518767200.db2.gz HYNMMRVZRGIWIJ-UHFFFAOYSA-N 0 0 484.383 5.837 50 30 JKEARN C=CCN(CC=C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccccc1Cl ZINC000011788840 518770440 /nfs/dbraw/zinc/77/04/40/518770440.db2.gz CNSUNPFUFAEKLS-UHFFFAOYSA-N 0 0 455.967 5.163 50 30 JKEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 ZINC000016890281 518771151 /nfs/dbraw/zinc/77/11/51/518771151.db2.gz LUSSBCHQEPYNHL-UHFFFAOYSA-N 0 0 489.622 5.578 50 30 JKEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000009404140 518771591 /nfs/dbraw/zinc/77/15/91/518771591.db2.gz ACCCTBHORVZCGD-UHFFFAOYSA-N 0 0 474.007 5.079 50 30 JKEARN 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461.612 5.659 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cc2cccc(OC)c2o1 ZINC000033662198 519210685 /nfs/dbraw/zinc/21/06/85/519210685.db2.gz VRIYBQHVJREUCN-UHFFFAOYSA-N 0 0 462.575 5.542 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2scc(C3CC3)c2c1=O ZINC000009283901 519210805 /nfs/dbraw/zinc/21/08/05/519210805.db2.gz WRKBVOMYOMBDGP-UHFFFAOYSA-N 0 0 491.642 5.055 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1cccc(C)c1 ZINC000009260950 519211184 /nfs/dbraw/zinc/21/11/84/519211184.db2.gz YRSJYXZIQLACRK-UHFFFAOYSA-N 0 0 471.424 5.550 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000009250950 519211390 /nfs/dbraw/zinc/21/13/90/519211390.db2.gz LWNIXZYJQPISNM-UHFFFAOYSA-N 0 0 499.680 6.202 50 30 biogenic JKEARN C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nc2sc(C)c(C)c2c1=O ZINC000002679685 519214283 /nfs/dbraw/zinc/21/42/83/519214283.db2.gz DTEXKKISVUEDFY-UHFFFAOYSA-N 0 0 461.612 5.659 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2scc(-c3ccccc3)c2c1=O ZINC000001896117 519214552 /nfs/dbraw/zinc/21/45/52/519214552.db2.gz DRCSKDXXZXIWTQ-UHFFFAOYSA-N 0 0 461.612 5.659 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc2ccccc2o1 ZINC000015018911 519214593 /nfs/dbraw/zinc/21/45/93/519214593.db2.gz IQLPNOZVMYWHHO-UHFFFAOYSA-N 0 0 469.364 5.371 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1[C@H](C)Oc1ccc(C)c(C)c1 ZINC000013867855 519218007 /nfs/dbraw/zinc/21/80/07/519218007.db2.gz WHSHRIINRHPRJA-INIZCTEOSA-N 0 0 458.534 5.230 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(OC)cc1 ZINC000009497726 519218688 /nfs/dbraw/zinc/21/86/88/519218688.db2.gz ACOAVRORBNQIMZ-UHFFFAOYSA-N 0 0 472.570 5.663 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1C12CC3CC(CC(C3)C1)C2 ZINC000009614259 519218838 /nfs/dbraw/zinc/21/88/38/519218838.db2.gz WBYBPZOWMMCDGZ-UHFFFAOYSA-N 0 0 452.624 5.061 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1C ZINC000002442872 519219124 /nfs/dbraw/zinc/21/91/24/519219124.db2.gz UCBCZFVUTGWDEL-UHFFFAOYSA-N 0 0 470.598 5.749 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009498236 519219540 /nfs/dbraw/zinc/21/95/40/519219540.db2.gz QBFFVJAHLQUXCO-UHFFFAOYSA-N 0 0 498.652 6.952 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(Cl)cc1Cl ZINC000001125514 519220137 /nfs/dbraw/zinc/22/01/37/519220137.db2.gz CNDRWJNCWCGANV-UHFFFAOYSA-N 0 0 461.374 5.371 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002443446 519222768 /nfs/dbraw/zinc/22/27/68/519222768.db2.gz CDIYOKIZYAKKCQ-UHFFFAOYSA-N 0 0 456.615 6.313 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc2cc(Br)ccc2o1 ZINC000009260886 519225332 /nfs/dbraw/zinc/22/53/32/519225332.db2.gz KTGQCBXOOWNSCU-UHFFFAOYSA-N 0 0 499.390 5.379 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000009462004 519225850 /nfs/dbraw/zinc/22/58/50/519225850.db2.gz IDQLJLNSPWXCSU-UHFFFAOYSA-N 0 0 487.625 5.204 50 30 JKEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C1CCCCC1 ZINC000009456897 519229269 /nfs/dbraw/zinc/22/92/69/519229269.db2.gz BYLUWMYFTBZFDF-UHFFFAOYSA-N 0 0 455.653 5.445 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000009284205 519229721 /nfs/dbraw/zinc/22/97/21/519229721.db2.gz SOADGGWDAVVWQS-UHFFFAOYSA-N 0 0 493.614 5.542 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cc2cc(Br)ccc2o1 ZINC000018201334 519232284 /nfs/dbraw/zinc/23/22/84/519232284.db2.gz WOVTYCUDIHHYNM-UHFFFAOYSA-N 0 0 479.359 5.486 50 30 JKEARN C=CCn1c(SCCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cc2cc(Cl)ccc2o1 ZINC000009263786 519233731 /nfs/dbraw/zinc/23/37/31/519233731.db2.gz PWXBUSGDHUIKAL-UHFFFAOYSA-N 0 0 482.993 6.050 50 30 JKEARN C=CCn1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2sc(CC)cc2c1=O ZINC000003355264 519236967 /nfs/dbraw/zinc/23/69/67/519236967.db2.gz DVKIYVQTSWSHSF-UHFFFAOYSA-N 0 0 460.580 5.758 50 30 JKEARN C=CCn1c(SCc2c(F)cc(F)cc2F)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025164124 519237148 /nfs/dbraw/zinc/23/71/48/519237148.db2.gz ZNIBOOMAGOXAIY-UHFFFAOYSA-N 0 0 488.538 7.056 50 30 JKEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000014128933 519237719 /nfs/dbraw/zinc/23/77/19/519237719.db2.gz XPQDTDNENYVVIT-AWEZNQCLSA-N 0 0 469.661 5.069 50 30 JKEARN C=CCn1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nnc1-c1occc1C ZINC000003327851 519238738 /nfs/dbraw/zinc/23/87/38/519238738.db2.gz XELZCMKKDWJNLQ-DEOSSOPVSA-N 0 0 463.534 6.072 50 30 JKEARN C=CCn1c(SCc2ccc(F)c(F)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025164062 519240153 /nfs/dbraw/zinc/24/01/53/519240153.db2.gz GWQVMBYQQLAXEL-UHFFFAOYSA-N 0 0 488.538 7.056 50 30 JKEARN C=CCn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1ccc(OC)cc1 ZINC000011811386 519247436 /nfs/dbraw/zinc/24/74/36/519247436.db2.gz FMWQPMMQRVUOIL-UHFFFAOYSA-N 0 0 485.034 6.121 50 30 JKEARN C=CCn1c(SCc2nc(=O)c3c4c(sc3[nH]2)C[C@H](C)CC4)nc2scc(C3CC3)c2c1=O ZINC000003336274 519247781 /nfs/dbraw/zinc/24/77/81/519247781.db2.gz UJYISKDBDDDMOJ-GFCCVEGCSA-N 0 0 496.683 5.237 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2sc3c(c2c1=O)CCCC3 ZINC000003245074 519251621 /nfs/dbraw/zinc/25/16/21/519251621.db2.gz BWWJYRPKTVRNBM-LBPRGKRZSA-N 0 0 494.469 5.949 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nc2ccccc2c1=O ZINC000009666433 519252216 /nfs/dbraw/zinc/25/22/16/519252216.db2.gz PXSLSCWXPOBCNY-ZDUSSCGKSA-N 0 0 484.553 5.104 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1OC ZINC000009495368 519252478 /nfs/dbraw/zinc/25/24/78/519252478.db2.gz OQZWVPHQVLJGCK-INIZCTEOSA-N 0 0 477.615 5.383 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2ccccc2OCC)c2ccccc2)nnc1-c1ccoc1C ZINC000012776521 519254777 /nfs/dbraw/zinc/25/47/77/519254777.db2.gz BDZKTHFOFZQVFX-QHCPKHFHSA-N 0 0 474.586 5.903 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nnc1-c1ccccc1OC ZINC000009412471 519254971 /nfs/dbraw/zinc/25/49/71/519254971.db2.gz USJOQKJFNKLYNP-VWLOTQADSA-N 0 0 498.608 5.814 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nnc1-c1ccc(Cl)cc1Cl ZINC000011149482 519255075 /nfs/dbraw/zinc/25/50/75/519255075.db2.gz VQDDEKIHRHKARR-SOUVJXGZSA-N 0 0 453.439 5.423 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1ccncc1 ZINC000014069297 519255216 /nfs/dbraw/zinc/25/52/16/519255216.db2.gz RFGDATDLWUCKBA-QHCPKHFHSA-N 0 0 455.587 5.615 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)nc2scc(C3CC3)c2c1=O ZINC000009315844 519256263 /nfs/dbraw/zinc/25/62/63/519256263.db2.gz KBDRVSHAEIJHRD-QRWLVFNGSA-N 0 0 465.644 5.196 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1 ZINC000009730351 519256420 /nfs/dbraw/zinc/25/64/20/519256420.db2.gz YOPFNTBQHFAIRR-LSDHHAIUSA-N 0 0 461.418 5.796 50 30 JKEARN C=CCn1c(Sc2c(=O)[nH]c3cc(Cl)ccc3c2-c2ccccc2)nnc1-c1ccccc1 ZINC000013766100 519259190 /nfs/dbraw/zinc/25/91/90/519259190.db2.gz ZQPPBAVPYOEUMR-UHFFFAOYSA-N 0 0 470.985 6.444 50 30 JKEARN C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccccc1OC ZINC000012865072 519259796 /nfs/dbraw/zinc/25/97/96/519259796.db2.gz ISHZHCBRBOMMKK-NRFANRHFSA-N 0 0 497.020 5.107 50 30 JKEARN C=CCn1nc(SCC(=O)Nc2cccc(C)c2)n2c1nc1c(c2=O)[C@](C)(CC)Cc2ccccc2-1 ZINC000015839527 519292022 /nfs/dbraw/zinc/29/20/22/519292022.db2.gz GKHFALDQAYIGME-MUUNZHRXSA-N 0 0 499.640 5.007 50 30 JKEARN CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1c2ccccc2cc2ccccc21 ZINC000008694708 519640315 /nfs/dbraw/zinc/64/03/15/519640315.db2.gz ODLYOCMQVYDBOI-SSEXGKCCSA-N 0 0 460.577 7.156 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1ccc(C#N)cc1 ZINC000018136889 519640814 /nfs/dbraw/zinc/64/08/14/519640814.db2.gz ZMLGDYGIDZKQKD-LYZGTLIUSA-N 0 0 451.501 5.618 50 30 JKEARN CC(C)CCOc1ccc(Cl)cc1/C=N/c1sccc1C(=O)Nc1ccc(Cl)cc1 ZINC000020468572 519674734 /nfs/dbraw/zinc/67/47/34/519674734.db2.gz BYAVGLJHYFZCMC-VULFUBBASA-N 0 0 461.414 7.483 50 30 JKEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Br)C1=C(CCCC1=O)N2 ZINC000016346342 519679661 /nfs/dbraw/zinc/67/96/61/519679661.db2.gz XOANOLMARMISCQ-KRWDZBQOSA-N 0 0 474.424 5.235 50 30 JKEARN CC(=O)Nc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)cc(C)c2)cc1 ZINC000032943178 519709444 /nfs/dbraw/zinc/70/94/44/519709444.db2.gz ICTIPOHYWBCTDY-UHFFFAOYSA-N 0 0 467.573 5.184 50 30 JKEARN CC(C)C[NH+](Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1Br)O2)CC(C)C ZINC000020650749 519718395 /nfs/dbraw/zinc/71/83/95/519718395.db2.gz QSENJHDDXZLEBB-JJFYIABZSA-N 0 0 458.396 5.885 50 30 JKEARN CC(C)CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(F)cc1 ZINC000008426788 519719472 /nfs/dbraw/zinc/71/94/72/519719472.db2.gz DOQNULAAVYUFKO-MLIREZTKSA-N 0 0 499.942 5.610 50 30 JKEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009333765 519721369 /nfs/dbraw/zinc/72/13/69/519721369.db2.gz ODDXIWMRMNBDGL-JOCHJYFZSA-N 0 0 491.341 5.190 50 30 JKEARN CC(=O)Nc1ccc([C@@H]2c3c(C)nn(-c4nc5ccccc5s4)c3NC3=C2C(=O)CCC3)cc1 ZINC000009139679 519733631 /nfs/dbraw/zinc/73/36/31/519733631.db2.gz RDEVDJACNOOBBZ-HSZRJFAPSA-N 0 0 469.570 5.313 50 30 JKEARN CC(=O)Nc1ccc([C@H]2c3c(C)nn(-c4nc5ccccc5s4)c3NC3=C2C(=O)CCC3)cc1 ZINC000009139682 519734549 /nfs/dbraw/zinc/73/45/49/519734549.db2.gz RDEVDJACNOOBBZ-QHCPKHFHSA-N 0 0 469.570 5.313 50 30 JKEARN CC(=O)Nc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)cc(C)c2)c1 ZINC000032943196 519735672 /nfs/dbraw/zinc/73/56/72/519735672.db2.gz ABIYCIFCIQWKRA-UHFFFAOYSA-N 0 0 467.573 5.184 50 30 JKEARN CC(=O)Oc1c(N=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc(C(C)(C)C)cc1C(C)(C)C ZINC000006073977 519758613 /nfs/dbraw/zinc/75/86/13/519758613.db2.gz DRGRDLFVRJIWMA-UHFFFAOYSA-N 0 0 465.678 7.807 50 30 JKEARN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009282183 519762280 /nfs/dbraw/zinc/76/22/80/519762280.db2.gz KNHGXWNYYKTSFO-XMMPIXPASA-N 0 0 476.960 5.548 50 30 JKEARN CC(C)Oc1ccc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000002920419 519778381 /nfs/dbraw/zinc/77/83/81/519778381.db2.gz RXHXILJGFGQWFX-HHHXNRCGSA-N 0 0 490.441 7.699 50 30 JKEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2 ZINC000016346462 519788568 /nfs/dbraw/zinc/78/85/68/519788568.db2.gz OMYDFQDOPUBXIK-MRXNPFEDSA-N 0 0 463.525 5.490 50 30 JKEARN CC(C)Sc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000012401663 519788698 /nfs/dbraw/zinc/78/86/98/519788698.db2.gz KRIYWZLXLGVCKL-OAHLLOKOSA-N 0 0 462.040 5.856 50 30 JKEARN CC(C)[C@@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)c1cccs1 ZINC000010377307 519798367 /nfs/dbraw/zinc/79/83/67/519798367.db2.gz VZHBOJSAUOGCQO-HSZRJFAPSA-N 0 0 488.638 5.202 50 30 JKEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 ZINC000016046099 519807802 /nfs/dbraw/zinc/80/78/02/519807802.db2.gz USYDBVDOYKAKOQ-WAIKUNEKSA-N 0 0 467.620 5.609 50 30 JKEARN CC(C)[C@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1 ZINC000004655158 519810196 /nfs/dbraw/zinc/81/01/96/519810196.db2.gz GBIHOLCMZGAKNG-ZEQRLZLVSA-N 0 0 451.469 6.628 50 30 in-vitro JKEARN CC(C)[C@H](NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)c1cccs1 ZINC000010377306 519820128 /nfs/dbraw/zinc/82/01/28/519820128.db2.gz VZHBOJSAUOGCQO-QHCPKHFHSA-N 0 0 488.638 5.202 50 30 JKEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 ZINC000002625938 519829006 /nfs/dbraw/zinc/82/90/06/519829006.db2.gz ZNDPILXYRXDATQ-QFIPXVFZSA-N 0 0 490.471 5.359 50 30 JKEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 ZINC000016046098 519829070 /nfs/dbraw/zinc/82/90/70/519829070.db2.gz USYDBVDOYKAKOQ-MWTRTKDXSA-N 0 0 467.620 5.609 50 30 JKEARN CC(C)c1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3cccs3)s2)cc1 ZINC000016753162 519834362 /nfs/dbraw/zinc/83/43/62/519834362.db2.gz ZSAUZARMYXJBQP-VULFUBBASA-N 0 0 481.046 7.347 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424979 519840088 /nfs/dbraw/zinc/84/00/88/519840088.db2.gz LOTRVKOGJVJPKW-MMTVBGGISA-N 0 0 481.592 5.954 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009470653 519840149 /nfs/dbraw/zinc/84/01/49/519840149.db2.gz UCGWPDLVJQTSNA-NSYGIPOTSA-N 0 0 457.526 5.505 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009470654 519840296 /nfs/dbraw/zinc/84/02/96/519840296.db2.gz UCGWPDLVJQTSNA-GKVSMKOHSA-N 0 0 457.526 5.505 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009177410 519840304 /nfs/dbraw/zinc/84/03/04/519840304.db2.gz WSMBYHKACGRJKT-NRFANRHFSA-N 0 0 478.570 6.403 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009243488 519840331 /nfs/dbraw/zinc/84/03/31/519840331.db2.gz AINARQNJEZXNIP-NYHFZMIOSA-N 0 0 460.555 5.373 50 30 JKEARN CC(C)c1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009415311 519840370 /nfs/dbraw/zinc/84/03/70/519840370.db2.gz QORXHCRXNCSEOW-JOCHJYFZSA-N 0 0 492.044 6.404 50 30 JKEARN CCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003623243 519881284 /nfs/dbraw/zinc/88/12/84/519881284.db2.gz WNMXIOPERNGVGC-LJAQVGFWSA-N 0 0 469.581 6.863 50 30 JKEARN CCCC(=O)Oc1ccc([C@@H]2c3c(ccc4ccccc43)NC3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000012419240 519881457 /nfs/dbraw/zinc/88/14/57/519881457.db2.gz MJMSWWMSKHLBBM-MUUNZHRXSA-N 0 0 483.608 7.145 50 30 JKEARN CCOCCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000012312166 519900852 /nfs/dbraw/zinc/90/08/52/519900852.db2.gz QQGNCLGZCMITGX-UHFFFAOYSA-N 0 0 484.025 5.064 50 30 JKEARN CCOCCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3C)o2)S/C1=N\c1ccccc1 ZINC000009720793 519910487 /nfs/dbraw/zinc/91/04/87/519910487.db2.gz SPSCROAVKGKBKG-YWQSIKCOSA-N 0 0 466.990 6.549 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000009861351 519911130 /nfs/dbraw/zinc/91/11/30/519911130.db2.gz OAWYDZWSXGTYMN-DEOSSOPVSA-N 0 0 453.380 6.146 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000009082864 519911340 /nfs/dbraw/zinc/91/13/40/519911340.db2.gz VZGZASPGSZZLLK-LJAQVGFWSA-N 0 0 473.661 6.866 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009434740 519927389 /nfs/dbraw/zinc/92/73/89/519927389.db2.gz YMEXKMRVQVHCCH-GPNASLBKSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCCC)c1 ZINC000009085842 519927567 /nfs/dbraw/zinc/92/75/67/519927567.db2.gz FVKBVJWTRKUICC-GDLZYMKVSA-N 0 0 474.645 7.199 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000009057789 519928413 /nfs/dbraw/zinc/92/84/13/519928413.db2.gz IXPOBCVUTCJUTR-WRONEBCDSA-N 0 0 488.628 7.368 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccco1 ZINC000009042260 519928935 /nfs/dbraw/zinc/92/89/35/519928935.db2.gz QLULLKBXOCBXAT-IIMAJNMQSA-N 0 0 484.596 6.769 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccco1 ZINC000009934325 519928960 /nfs/dbraw/zinc/92/89/60/519928960.db2.gz DIBOZPIMPHUNRQ-KCWXNJEJSA-N 0 0 454.570 6.761 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1cccnc1 ZINC000009273069 519928976 /nfs/dbraw/zinc/92/89/76/519928976.db2.gz PQSFPQGKFZKNRY-QXNWPYRLSA-N 0 0 479.624 6.871 50 30 JKEARN CCCCCC1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1 ZINC000008648244 519947320 /nfs/dbraw/zinc/94/73/20/519947320.db2.gz VKEFENXDZKSFSR-NNFYUIBOSA-N 0 0 480.492 8.751 50 30 JKEARN CCCCCCCC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl ZINC000003039765 519962852 /nfs/dbraw/zinc/96/28/52/519962852.db2.gz PAWZKBMLLHFGSD-OAHLLOKOSA-N 0 0 468.174 6.944 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(CC)cc1 ZINC000009600800 519973395 /nfs/dbraw/zinc/97/33/95/519973395.db2.gz MJTJOCBLDSWGLW-HOFKKMOUSA-N 0 0 459.586 5.190 50 30 JKEARN CCCCCCCCCCCCCCCCCCSCCNS(=O)(=O)c1ccc(C)cc1 ZINC000033354694 519995953 /nfs/dbraw/zinc/99/59/53/519995953.db2.gz MHONSKSNZLRWTA-UHFFFAOYSA-N 0 0 483.828 8.268 50 30 JKEARN CCCCCCCCCCOc1ccc(/C=N/c2nc3ccccc3n2Cc2ccccc2)cc1 ZINC000008399212 520021848 /nfs/dbraw/zinc/02/18/48/520021848.db2.gz OODBFWLNODZYBV-FEZSWGLMSA-N 0 0 467.657 8.355 50 30 JKEARN CCCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc21 ZINC000002529821 520060701 /nfs/dbraw/zinc/06/07/01/520060701.db2.gz PYBCHCVNKGZCOH-UHFFFAOYSA-N 0 0 455.982 6.356 50 30 in-vitro JKEARN CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1 ZINC000002578232 520069260 /nfs/dbraw/zinc/06/92/60/520069260.db2.gz LDFIPKOKOMSEIO-UHFFFAOYSA-N 0 0 493.647 8.071 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(Cl)c2)c1=O ZINC000002426089 520072413 /nfs/dbraw/zinc/07/24/13/520072413.db2.gz RKRHBTUXSCUFDK-UHFFFAOYSA-N 0 0 459.981 6.216 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)c1=O ZINC000002402033 520072655 /nfs/dbraw/zinc/07/26/55/520072655.db2.gz CDQVNBMCIGYDSE-UHFFFAOYSA-N 0 0 477.971 6.355 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000002414457 520073145 /nfs/dbraw/zinc/07/31/45/520073145.db2.gz LQGVFQRLJRXRRY-UHFFFAOYSA-N 0 0 485.588 5.580 50 30 JKEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002257701 520092317 /nfs/dbraw/zinc/09/23/17/520092317.db2.gz VVCJXCAHBOQPQU-IPPBACCNSA-N 0 0 483.403 5.666 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1OC ZINC000012194655 520102061 /nfs/dbraw/zinc/10/20/61/520102061.db2.gz ARCLZFGZVLFBAZ-JZZXMACJSA-N 0 0 467.635 5.381 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1 ZINC000011690591 520102939 /nfs/dbraw/zinc/10/29/39/520102939.db2.gz YJPTYAVPNOEKNU-JJBJMVQMSA-N 0 0 465.663 6.153 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CCCC)cc3)S2)cc1 ZINC000011690590 520103461 /nfs/dbraw/zinc/10/34/61/520103461.db2.gz YJPTYAVPNOEKNU-OBSKASRASA-N 0 0 465.663 6.153 50 30 JKEARN CCCCCCSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C1C(=O)CCCC1=N2 ZINC000009597327 520109923 /nfs/dbraw/zinc/10/99/23/520109923.db2.gz NBPWXJOTKNMGKL-LJQANCHMSA-N 0 0 461.429 5.735 50 30 JKEARN CCCCCCn1c2ccccc2nc1/N=C/c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000006079514 520139575 /nfs/dbraw/zinc/13/95/75/520139575.db2.gz WFXMTXGIRJPUBT-VFCFBJKWSA-N 0 0 474.630 6.476 50 30 JKEARN CC(CO)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@H]3[C@@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000012436885 520149672 /nfs/dbraw/zinc/14/96/72/520149672.db2.gz SEIYRZPTGWLSDY-QHVJXOQLSA-N 0 0 479.624 5.106 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCCC)cc1 ZINC000009554063 520205894 /nfs/dbraw/zinc/20/58/94/520205894.db2.gz YFCOMOLRICEVBB-IDISGSTGSA-N 0 0 494.031 6.444 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000002925261 520206590 /nfs/dbraw/zinc/20/65/90/520206590.db2.gz YOTDXZXFQJXATM-HFJWLAOPSA-N 0 0 496.003 5.672 50 30 JKEARN CC/N=C1\S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)N1CC ZINC000009720725 520207826 /nfs/dbraw/zinc/20/78/26/520207826.db2.gz PTDMPTJCWRROIJ-UZGKJVJGSA-N 0 0 470.392 5.212 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 ZINC000002771858 520208504 /nfs/dbraw/zinc/20/85/04/520208504.db2.gz UVKAKEHHGFTVQA-AVRWGWEMSA-N 0 0 496.003 5.759 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000002055179 520229162 /nfs/dbraw/zinc/22/91/62/520229162.db2.gz QTYQRJXOVUDKDV-NDEPHWFRSA-N 0 0 489.612 5.976 50 30 JKEARN CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)[C@H]1N1CCCCC1 ZINC000015861682 520245190 /nfs/dbraw/zinc/24/51/90/520245190.db2.gz HBLQSYVPXNNAOO-FFWDNNOUSA-N 0 0 479.999 7.117 50 30 JKEARN CCCCCOc1ccc(/C=C2\CN(C)C/C(=C/c3ccc(OCCCCC)cc3)C2=O)cc1 ZINC000020115462 520250735 /nfs/dbraw/zinc/25/07/35/520250735.db2.gz MTPPSWYEUKGHKQ-QRNPONQASA-N 0 0 461.646 6.806 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(Cc1ccccc1)=NC2(C(F)(F)F)C(F)(F)F ZINC000020439230 520254497 /nfs/dbraw/zinc/25/44/97/520254497.db2.gz GXUSFNWKFPBNKP-UHFFFAOYSA-N 0 0 494.479 6.650 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccccc1Cl)OCCCO4 ZINC000009128685 520254578 /nfs/dbraw/zinc/25/45/78/520254578.db2.gz OSWRRWKRLKIIEW-FQEVSTJZSA-N 0 0 461.989 6.141 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 ZINC000020103715 520254732 /nfs/dbraw/zinc/25/47/32/520254732.db2.gz BDDOQEBFDMOGQZ-UHFFFAOYSA-N 0 0 488.071 7.268 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 ZINC000009775628 520254898 /nfs/dbraw/zinc/25/48/98/520254898.db2.gz FIBKGSKJJZOMTG-UHFFFAOYSA-N 0 0 471.616 6.754 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1ccccc1F ZINC000012402391 520254914 /nfs/dbraw/zinc/25/49/14/520254914.db2.gz SVONWSPKCQNXQW-IBGZPJMESA-N 0 0 476.617 6.582 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1cccc(Cl)c1 ZINC000012402381 520255103 /nfs/dbraw/zinc/25/51/03/520255103.db2.gz RIKASQCFCPYGCU-IBGZPJMESA-N 0 0 479.045 6.706 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009403639 520255132 /nfs/dbraw/zinc/25/51/32/520255132.db2.gz BZUYHUGHMSEXLR-RUZDIDTESA-N 0 0 490.556 5.734 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731508 520255469 /nfs/dbraw/zinc/25/54/69/520255469.db2.gz UNLDNFVFOOHTHQ-AREMUKBSSA-N 0 0 488.559 5.877 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001429674 520255822 /nfs/dbraw/zinc/25/58/22/520255822.db2.gz HLGZBFQWTZSPFL-SFHVURJKSA-N 0 0 475.570 5.570 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1cccc(F)c1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 ZINC000009775631 520256086 /nfs/dbraw/zinc/25/60/86/520256086.db2.gz ROBHHIICZSKCIL-UHFFFAOYSA-N 0 0 461.552 6.855 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1 ZINC000002151516 520256344 /nfs/dbraw/zinc/25/63/44/520256344.db2.gz FAKQSQYPJKVSNF-VWLOTQADSA-N 0 0 483.011 6.640 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)Cc2ccccc2)cc1 ZINC000006015218 520257046 /nfs/dbraw/zinc/25/70/46/520257046.db2.gz HPHNXQQZITZODJ-MHZLTWQESA-N 0 0 489.571 5.772 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000025695024 520257247 /nfs/dbraw/zinc/25/72/47/520257247.db2.gz POJGPPOJCUKZAI-UHFFFAOYSA-N 0 0 490.043 6.892 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@@H]2c1cccnc1 ZINC000009781084 520257269 /nfs/dbraw/zinc/25/72/69/520257269.db2.gz HLTNWUMCXDKGIV-LJQANCHMSA-N 0 0 479.005 5.311 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Br)cc2)o1 ZINC000000636937 520257305 /nfs/dbraw/zinc/25/73/05/520257305.db2.gz KAKSQEAGDQGTDN-UHFFFAOYSA-N 0 0 494.429 6.682 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(OCc2ccccc2)c1 ZINC000012346893 520257402 /nfs/dbraw/zinc/25/74/02/520257402.db2.gz IALMVNRRIQYVKZ-AREMUKBSSA-N 0 0 491.591 5.945 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@H]2c1cccs1 ZINC000016293186 520258434 /nfs/dbraw/zinc/25/84/34/520258434.db2.gz QLVNWOWAHKGHEB-IBGZPJMESA-N 0 0 484.046 5.978 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016733813 520259086 /nfs/dbraw/zinc/25/90/86/520259086.db2.gz QQKTZHRLNQCBRB-SANMLTNESA-N 0 0 489.568 6.026 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1cccc(Cl)c1 ZINC000009113792 520259615 /nfs/dbraw/zinc/25/96/15/520259615.db2.gz XGVRNXIZBHPKRH-SANMLTNESA-N 0 0 456.973 6.793 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000012384454 520260011 /nfs/dbraw/zinc/26/00/11/520260011.db2.gz PQCLZNURCNFZFY-AREMUKBSSA-N 0 0 467.525 6.048 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc(Cl)cc1Cl ZINC000009186734 520260709 /nfs/dbraw/zinc/26/07/09/520260709.db2.gz WDZAACISMSCNDH-HXUWFJFHSA-N 0 0 483.317 6.699 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1ccc(OCc2ccccc2)cc1)OCO3 ZINC000012349602 520260789 /nfs/dbraw/zinc/26/07/89/520260789.db2.gz CUNYEBLBYYJWCC-MHZLTWQESA-N 0 0 453.538 6.195 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@@H]2c1ccc(Cl)cc1 ZINC000008445088 520260931 /nfs/dbraw/zinc/26/09/31/520260931.db2.gz YYPWUTCHPLFURU-AREMUKBSSA-N 0 0 456.973 6.793 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(-c3ccc([N+](=O)[O-])cc3)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000020930832 520261017 /nfs/dbraw/zinc/26/10/17/520261017.db2.gz XKUWQZWIPHAKFR-LJQANCHMSA-N 0 0 459.462 5.094 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000015826238 520261448 /nfs/dbraw/zinc/26/14/48/520261448.db2.gz XYCJVQMEGKRVHY-SANMLTNESA-N 0 0 455.533 6.674 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1cccs1 ZINC000008996059 520261675 /nfs/dbraw/zinc/26/16/75/520261675.db2.gz XHMXHRRDVAVGLM-SANMLTNESA-N 0 0 477.029 6.787 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000009333803 520261823 /nfs/dbraw/zinc/26/18/23/520261823.db2.gz JHOGYESUDWWVTL-AREMUKBSSA-N 0 0 498.608 6.608 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)[C@@H]2c1ccc(F)cc1 ZINC000008695495 520261896 /nfs/dbraw/zinc/26/18/96/520261896.db2.gz LZXVASDHFQCRSD-AREMUKBSSA-N 0 0 474.963 6.936 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NCc1ccco1)[C@@H]2c1ccc(F)cc1 ZINC000021722170 520262172 /nfs/dbraw/zinc/26/21/72/520262172.db2.gz GGRYLXGEHZDEDL-RUZDIDTESA-N 0 0 459.521 5.945 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccc(F)cc1)[C@@H]2c1cccs1 ZINC000021722248 520262943 /nfs/dbraw/zinc/26/29/43/520262943.db2.gz KJNUTCXXNQSPDW-XMMPIXPASA-N 0 0 461.562 6.736 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccccc1Cl)[C@@H]2c1ccco1 ZINC000021722198 520263352 /nfs/dbraw/zinc/26/33/52/520263352.db2.gz YXYXTTVKKLOUIK-XMMPIXPASA-N 0 0 461.949 6.782 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000009482744 520264022 /nfs/dbraw/zinc/26/40/22/520264022.db2.gz YZMIRFXVUCIYIX-MUUNZHRXSA-N 0 0 486.999 6.562 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2[C@H]1CC=CCC1 ZINC000009483173 520264224 /nfs/dbraw/zinc/26/42/24/520264224.db2.gz BCRFWEFLTAXQDV-VKGTZQKMSA-N 0 0 490.047 6.579 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1ccccc1)[C@@H]2c1ccco1 ZINC000014606314 520264250 /nfs/dbraw/zinc/26/42/50/520264250.db2.gz QAAUAWCWHRXWAP-MUUNZHRXSA-N 0 0 469.585 5.255 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccncc1)[C@H]2c1ccccc1 ZINC000021721909 520264359 /nfs/dbraw/zinc/26/43/59/520264359.db2.gz ZRKIKXWCTLZQPE-NDEPHWFRSA-N 0 0 466.585 5.014 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@H]2c1cccs1 ZINC000014606475 520264566 /nfs/dbraw/zinc/26/45/66/520264566.db2.gz LRCBVSUGHYQZMG-SANMLTNESA-N 0 0 463.647 5.813 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000016577605 520264802 /nfs/dbraw/zinc/26/48/02/520264802.db2.gz KRHRIMSUDVUKJX-GDLZYMKVSA-N 0 0 483.587 5.759 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccc(F)cc4)nn3[C@@H]2c2ccccc2Cl)C1 ZINC000020850809 520265461 /nfs/dbraw/zinc/26/54/61/520265461.db2.gz KJLSVMIAQSBOMR-JOCHJYFZSA-N 0 0 496.995 5.704 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccc(F)cc4)nn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000020850330 520265854 /nfs/dbraw/zinc/26/58/54/520265854.db2.gz FKNHYPHUNXCMND-JOCHJYFZSA-N 0 0 496.995 5.704 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccc(F)cc4)nn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000020850333 520266090 /nfs/dbraw/zinc/26/60/90/520266090.db2.gz FKNHYPHUNXCMND-QFIPXVFZSA-N 0 0 496.995 5.704 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccc(F)cc4)nn3[C@H]2c2ccccc2Cl)C1 ZINC000020850812 520266322 /nfs/dbraw/zinc/26/63/22/520266322.db2.gz KJLSVMIAQSBOMR-QFIPXVFZSA-N 0 0 496.995 5.704 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@@H]2c2ccccc2Cl)C1 ZINC000020850512 520267138 /nfs/dbraw/zinc/26/71/38/520267138.db2.gz MGPVJHXXOUWFBM-OAQYLSRUSA-N 0 0 468.985 6.021 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccc(F)cc4Cl)nn3[C@H]2c2ccccc2)C1 ZINC000020850314 520267220 /nfs/dbraw/zinc/26/72/20/520267220.db2.gz KLJLWPNZXUGANO-NRFANRHFSA-N 0 0 468.985 6.021 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@H]2c2ccncc2)C1 ZINC000001283505 520267310 /nfs/dbraw/zinc/26/73/10/520267310.db2.gz SQUSOESSVSOJHC-FQEVSTJZSA-N 0 0 451.983 5.277 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]nc1-c1ccc(Br)cc1 ZINC000020562635 520267365 /nfs/dbraw/zinc/26/73/65/520267365.db2.gz XUCDMVMMMLFROL-INIZCTEOSA-N 0 0 495.417 5.787 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@H]2c2cccc([N+](=O)[O-])c2)C1 ZINC000020850725 520267509 /nfs/dbraw/zinc/26/75/09/520267509.db2.gz WUXFFVKEUCCLHL-NRFANRHFSA-N 0 0 479.537 5.276 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@H]2c2ccc(Cl)cc2Cl)C1 ZINC000022742876 520267586 /nfs/dbraw/zinc/26/75/86/520267586.db2.gz BSPXGGJBZJSXKT-NRFANRHFSA-N 0 0 485.440 6.535 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@@H]2c2cccc([N+](=O)[O-])c2)C1 ZINC000022569210 520267780 /nfs/dbraw/zinc/26/77/80/520267780.db2.gz OFNSTMLVVPSUBQ-OAQYLSRUSA-N 0 0 461.547 5.137 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Cl)cc2)o1 ZINC000000714046 520268145 /nfs/dbraw/zinc/26/81/45/520268145.db2.gz JMCDCFXBFRRLFQ-UHFFFAOYSA-N 0 0 450.962 7.000 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@@H]2c2ccccc2Cl)C1 ZINC000022531335 520268198 /nfs/dbraw/zinc/26/81/98/520268198.db2.gz DUJXZUJOGBEDPI-OAQYLSRUSA-N 0 0 450.995 5.882 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Br)cc2)o1 ZINC000000809165 520268374 /nfs/dbraw/zinc/26/83/74/520268374.db2.gz MDUYVJZDIXWKRI-UHFFFAOYSA-N 0 0 495.413 7.109 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1 ZINC000003109200 520269105 /nfs/dbraw/zinc/26/91/05/520269105.db2.gz AQCGLLJIJDLFHF-UHFFFAOYSA-N 0 0 456.582 6.666 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccc3ccccc3c12 ZINC000003091039 520270348 /nfs/dbraw/zinc/27/03/48/520270348.db2.gz UTGOUNIWICZNKQ-NDEPHWFRSA-N 0 0 464.521 7.318 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OC(=O)c2ccccc2F)c1 ZINC000000709662 520270428 /nfs/dbraw/zinc/27/04/28/520270428.db2.gz PBNIMHBLLCQFCB-UHFFFAOYSA-N 0 0 488.555 6.445 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(Sc2ccccc2)o1 ZINC000001738029 520270882 /nfs/dbraw/zinc/27/08/82/520270882.db2.gz GLRLDNIGYVBUJZ-MUUNZHRXSA-N 0 0 451.591 7.894 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Cl)cc1 ZINC000009553827 520271075 /nfs/dbraw/zinc/27/10/75/520271075.db2.gz RUUQNJFWVPMAFK-UHFFFAOYSA-N 0 0 491.027 7.319 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)Nc1ccc3ccccc3c12 ZINC000003017135 520271171 /nfs/dbraw/zinc/27/11/71/520271171.db2.gz YGICZJQAQJKVDG-MUUNZHRXSA-N 0 0 498.966 7.971 50 30 JKEARN CCCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000009942527 520271590 /nfs/dbraw/zinc/27/15/90/520271590.db2.gz PGMMPQRQRWRVHM-SFHVURJKSA-N 0 0 458.027 5.906 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2cccc(Cl)c2)o1 ZINC000003086529 520272380 /nfs/dbraw/zinc/27/23/80/520272380.db2.gz DOGLFLNEFTYNCU-NDEPHWFRSA-N 0 0 453.969 8.063 50 30 JKEARN 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/nfs/dbraw/zinc/33/04/35/520330435.db2.gz YDNKYELXHNPQNH-HSZRJFAPSA-N 0 0 462.933 5.615 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000009993903 520330663 /nfs/dbraw/zinc/33/06/63/520330663.db2.gz ZUGTUZXEOCMCQA-HHHXNRCGSA-N 0 0 484.596 6.081 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1C ZINC000009993944 520330677 /nfs/dbraw/zinc/33/06/77/520330677.db2.gz OGLDXTNZKWSHRY-AREMUKBSSA-N 0 0 470.569 6.085 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1C ZINC000009993946 520330760 /nfs/dbraw/zinc/33/07/60/520330760.db2.gz OGLDXTNZKWSHRY-SANMLTNESA-N 0 0 470.569 6.085 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000009994375 520330851 /nfs/dbraw/zinc/33/08/51/520330851.db2.gz OMXDRZRTYOMZLQ-XMMPIXPASA-N 0 0 460.505 5.096 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000009993930 520331199 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30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000002844609 520499931 /nfs/dbraw/zinc/49/99/31/520499931.db2.gz SVTDODDXBIIGLB-HRFSGMKKSA-N 0 0 469.537 5.997 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(OC(=O)c2ccc(C)cc2)c1 ZINC000001304926 520504274 /nfs/dbraw/zinc/50/42/74/520504274.db2.gz FVCMKJBPRIQIIM-RUZDIDTESA-N 0 0 479.532 5.346 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC(=O)c2ccccc2)cc1 ZINC000001456740 520504736 /nfs/dbraw/zinc/50/47/36/520504736.db2.gz SNOACPFQYANWBS-DEOSSOPVSA-N 0 0 465.505 5.037 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 ZINC000002188218 520528277 /nfs/dbraw/zinc/52/82/77/520528277.db2.gz FAESZZMFTUVEEV-NRFANRHFSA-N 0 0 469.006 5.406 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000027533167 520530287 /nfs/dbraw/zinc/53/02/87/520530287.db2.gz AWBFFSZDFMIAPD-JLTOFOAXSA-N 0 0 458.341 5.241 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 ZINC000001022902 520530751 /nfs/dbraw/zinc/53/07/51/520530751.db2.gz XBIAHJGVHKBAMH-FQEVSTJZSA-N 0 0 456.464 5.050 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O ZINC000004779828 520533457 /nfs/dbraw/zinc/53/34/57/520533457.db2.gz NBTXIDIMDIPRDO-CJLVFECKSA-N 0 0 493.669 6.839 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)SC(=Cc2c[nH]c3ccccc23)C1=O ZINC000014008897 520533615 /nfs/dbraw/zinc/53/36/15/520533615.db2.gz KBQPYINCQOZLAG-NVMNQCDNSA-N 0 0 459.354 6.018 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(Sc3ccccc3)o2)C1=O ZINC000002164323 520533659 /nfs/dbraw/zinc/53/36/59/520533659.db2.gz HQPNHXLFMYFQEO-PGMHBOJBSA-N 0 0 477.607 6.537 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(-c3cccc(C)c3)c2C)C1=O ZINC000008438449 520535112 /nfs/dbraw/zinc/53/51/12/520535112.db2.gz CSLSXYNCQDFCQK-JLPGSUDCSA-N 0 0 488.609 5.955 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(OCc3ccccc3)c2)C1=O ZINC000002924935 520535620 /nfs/dbraw/zinc/53/56/20/520535620.db2.gz WQBCUAUAOYNPQB-JJIBRWJFSA-N 0 0 487.577 5.818 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc3ccccc32)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000002917867 520537789 /nfs/dbraw/zinc/53/77/89/520537789.db2.gz OLWDGMDBXFEBMF-PXLXIMEGSA-N 0 0 461.539 5.488 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000006173520 520538571 /nfs/dbraw/zinc/53/85/71/520538571.db2.gz YFDKITUPDWYKTJ-QRVIBDJDSA-N 0 0 488.565 5.366 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000009113857 520538676 /nfs/dbraw/zinc/53/86/76/520538676.db2.gz MJENGQYZNZWHAK-QJOMJCCJSA-N 0 0 457.551 5.809 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccccc2OCc2ccccc2)C1=O ZINC000009295952 520539173 /nfs/dbraw/zinc/53/91/73/520539173.db2.gz RDWMATFWWCLKHO-QJOMJCCJSA-N 0 0 457.551 5.809 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Br)ccc2OC)C1=O ZINC000008395914 520539267 /nfs/dbraw/zinc/53/92/67/520539267.db2.gz YSIBJHIUSGZNRW-ATVHPVEESA-N 0 0 460.349 5.001 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cccc(OCc3ccccc3)c2)C1=O ZINC000006173535 520539426 /nfs/dbraw/zinc/53/94/26/520539426.db2.gz LVVYBWJRQVEOFE-QJOMJCCJSA-N 0 0 457.551 5.809 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(C(C)=O)c1 ZINC000015946599 520553708 /nfs/dbraw/zinc/55/37/08/520553708.db2.gz CDEGUKGNNMUDMO-QDJRPKQISA-N 0 0 467.616 5.672 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\[C@H](C)c1ccccc1 ZINC000015946591 520555143 /nfs/dbraw/zinc/55/51/43/520555143.db2.gz RRLVJXZLFWVVNF-OQCZVDJPSA-N 0 0 453.633 5.899 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(C(=O)OCC)cc1 ZINC000015945272 520556887 /nfs/dbraw/zinc/55/68/87/520556887.db2.gz PYCJXCIHJLGTOY-NRWSLJCXSA-N 0 0 467.616 5.638 50 30 JKEARN CC1(C)Cc2nc(SCSc3nc4c(cc3C#N)C(=O)CC(C)(C)C4)c(C#N)cc2C(=O)C1 ZINC000008400657 520586195 /nfs/dbraw/zinc/58/61/95/520586195.db2.gz FQXCMAJLNJRJOU-UHFFFAOYSA-N 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ZINC000015930853 520641295 /nfs/dbraw/zinc/64/12/95/520641295.db2.gz BPCRNHFGGYPOLK-SSDVNMTOSA-N 0 0 470.205 6.152 50 30 JKEARN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000009311664 520641314 /nfs/dbraw/zinc/64/13/14/520641314.db2.gz FAEWVOLCLOHYPP-RPPGKUMJSA-N 0 0 494.762 6.979 50 30 JKEARN CCOc1cc(Br)cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)c1O ZINC000033636455 520651601 /nfs/dbraw/zinc/65/16/01/520651601.db2.gz AXCHNYJXETWFDE-OVCLIPMQSA-N 0 0 498.196 5.208 50 30 JKEARN CCOc1cc(Br)cc(/C=C2\S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c1O ZINC000015015717 520651658 /nfs/dbraw/zinc/65/16/58/520651658.db2.gz GHJUVWNWLAZYJJ-APSNUPSMSA-N 0 0 467.772 5.407 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4cc(CC)ccc4o3)c2)c1O ZINC000004150505 520651846 /nfs/dbraw/zinc/65/18/46/520651846.db2.gz HTYCGTKHECZHFI-VULFUBBASA-N 0 0 465.347 6.675 50 30 JKEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000016709037 520653535 /nfs/dbraw/zinc/65/35/35/520653535.db2.gz 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CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)ccc1OC ZINC000033321152 520786988 /nfs/dbraw/zinc/78/69/88/520786988.db2.gz LUJBSWALJHLLGQ-NSYGIPOTSA-N 0 0 476.529 5.063 50 30 JKEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C3SC=C(c4ccccc4)N3CCCC2)cc1 ZINC000003211603 520789424 /nfs/dbraw/zinc/78/94/24/520789424.db2.gz VQRPWAPIKUUXEB-UHFFFAOYSA-N 0 0 468.644 5.343 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccc2)C2=C(CCCC2=O)N1 ZINC000027547829 520800842 /nfs/dbraw/zinc/80/08/42/520800842.db2.gz OIIRGKOXWQWKNR-NRFANRHFSA-N 0 0 460.883 5.965 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1 ZINC000002542099 520801002 /nfs/dbraw/zinc/80/10/02/520801002.db2.gz OIIRGKOXWQWKNR-OAQYLSRUSA-N 0 0 460.883 5.965 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000010013578 520803213 /nfs/dbraw/zinc/80/32/13/520803213.db2.gz NJDNLAXXQYLKLL-CCLHPLFOSA-N 0 0 486.974 6.479 50 30 JKEARN CCOc1ccc(-c2c(C)[nH]nc2N=C(Nc2ccc(F)c(Cl)c2)SC)cc1OCC ZINC000020440195 520803968 /nfs/dbraw/zinc/80/39/68/520803968.db2.gz ZZGFGCJBBISALH-UHFFFAOYSA-N 0 0 462.978 6.438 50 30 JKEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(C)c(C)c1)CC1(CCCCC1)O2 ZINC000020682992 520804706 /nfs/dbraw/zinc/80/47/06/520804706.db2.gz PIUJZETUKDYWPG-BYNJWEBRSA-N 0 0 495.645 5.421 50 30 JKEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1C)CC1(CCCCC1)O2 ZINC000020683050 520804757 /nfs/dbraw/zinc/80/47/57/520804757.db2.gz MFFDFVXFJJBUCH-XAYXJRQQSA-N 0 0 481.618 5.113 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000020568860 520804687 /nfs/dbraw/zinc/80/46/87/520804687.db2.gz DKVXHJWVIHINGO-NDEPHWFRSA-N 0 0 482.555 6.011 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000010013665 520805025 /nfs/dbraw/zinc/80/50/25/520805025.db2.gz SNZTVWMNELWGQT-NRFANRHFSA-N 0 0 455.327 5.195 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000015837637 520805386 /nfs/dbraw/zinc/80/53/86/520805386.db2.gz AHQZQOQIYNMVNV-HRFSGMKKSA-N 0 0 497.526 5.734 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000010013660 520805411 /nfs/dbraw/zinc/80/54/11/520805411.db2.gz BADFTSWRJCBFLC-UZTOHYMASA-N 0 0 488.509 6.104 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000010013747 520805673 /nfs/dbraw/zinc/80/56/73/520805673.db2.gz XPIKHHMHPRQIHK-MMTVBGGISA-N 0 0 496.538 5.555 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccccc3Cl)n2)cc1 ZINC000008445854 520805823 /nfs/dbraw/zinc/80/58/23/520805823.db2.gz NYJSWRSRDANFJM-UHFFFAOYSA-N 0 0 456.998 7.632 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000010013689 520805767 /nfs/dbraw/zinc/80/57/67/520805767.db2.gz YSGAPHGZNDVIDV-PPHZAIPVSA-N 0 0 453.517 5.221 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000010013783 520805778 /nfs/dbraw/zinc/80/57/78/520805778.db2.gz JWOSOTPSQHVARP-CJAUYULYSA-N 0 0 476.548 6.027 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 ZINC000002506020 520805927 /nfs/dbraw/zinc/80/59/27/520805927.db2.gz CMTJKPBGEKHDGV-NRFANRHFSA-N 0 0 463.311 5.878 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000012416400 520809285 /nfs/dbraw/zinc/80/92/85/520809285.db2.gz AHEPJMKCWGYVDU-OSPHWJPCSA-N 0 0 459.546 5.283 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000012416329 520810178 /nfs/dbraw/zinc/81/01/78/520810178.db2.gz UATFRORLLABSRT-HFJWLAOPSA-N 0 0 484.577 5.477 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000010013773 520810943 /nfs/dbraw/zinc/81/09/43/520810943.db2.gz GQXORBXKEGXFOO-DFBJGRDBSA-N 0 0 458.558 5.888 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000009861149 520811181 /nfs/dbraw/zinc/81/11/81/520811181.db2.gz MWQJXHIHAYVYEO-OAQYLSRUSA-N 0 0 456.373 5.631 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000010013775 520811396 /nfs/dbraw/zinc/81/13/96/520811396.db2.gz GQXORBXKEGXFOO-CLOONOSVSA-N 0 0 458.558 5.888 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000010013733 520811518 /nfs/dbraw/zinc/81/15/18/520811518.db2.gz VTRLPYNCVDWFBG-ZTOMLWHTSA-N 0 0 495.598 5.892 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000010013496 520811806 /nfs/dbraw/zinc/81/18/06/520811806.db2.gz FLMOQEAUMQBNPS-XHCCPWGMSA-N 0 0 486.974 6.479 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000010013518 520811983 /nfs/dbraw/zinc/81/19/83/520811983.db2.gz GNQQKCWKSDJMAS-JOCHJYFZSA-N 0 0 473.375 6.375 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 ZINC000027532685 520812847 /nfs/dbraw/zinc/81/28/47/520812847.db2.gz ZDFKQLOBEKSSNZ-OAQYLSRUSA-N 0 0 455.480 5.343 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000020562242 520814523 /nfs/dbraw/zinc/81/45/23/520814523.db2.gz LZWNWPHDJXTCEG-IQGLISFBSA-N 0 0 450.604 5.127 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc3ccccc32)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002784199 520815689 /nfs/dbraw/zinc/81/56/89/520815689.db2.gz QKXASHWJTVUQQU-RBTNQOKQSA-N 0 0 486.011 6.806 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002927141 520817717 /nfs/dbraw/zinc/81/77/17/520817717.db2.gz VLJFJZOVYAGSAC-FQRUVTKNSA-N 0 0 461.989 6.187 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003158304 520817808 /nfs/dbraw/zinc/81/78/08/520817808.db2.gz XECRYLXUHGHLIX-JOCHJYFZSA-N 0 0 472.423 5.929 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000001132061 520818158 /nfs/dbraw/zinc/81/81/58/520818158.db2.gz LDVUGYYIZARWCZ-HFJWLAOPSA-N 0 0 463.524 5.812 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781290 520818380 /nfs/dbraw/zinc/81/83/80/520818380.db2.gz PGLJDOIQSCETFN-MZNJEOGPSA-N 0 0 451.563 5.735 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002801485 520818756 /nfs/dbraw/zinc/81/87/56/520818756.db2.gz MTRQDPBTYNUEOB-KDYSTLNUSA-N 0 0 476.016 6.578 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000020146196 520818767 /nfs/dbraw/zinc/81/87/67/520818767.db2.gz MFADGQGQJIZEDY-XDHUDOTRSA-N 0 0 478.570 5.504 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000020568792 520820737 /nfs/dbraw/zinc/82/07/37/520820737.db2.gz CSFFIJWOTPSTLA-KBMIEXCESA-N 0 0 467.968 6.040 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002774593 520821498 /nfs/dbraw/zinc/82/14/98/520821498.db2.gz HMMAREBPFUATQM-RNWIMVQKSA-N 0 0 495.575 5.376 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 ZINC000019798191 520823300 /nfs/dbraw/zinc/82/33/00/520823300.db2.gz SVEPIMXVOAFWDG-QHCPKHFHSA-N 0 0 456.369 5.747 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000019848600 520823852 /nfs/dbraw/zinc/82/38/52/520823852.db2.gz SQYYFCSZHFAEKI-GDLZYMKVSA-N 0 0 479.576 6.233 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000003013318 520825461 /nfs/dbraw/zinc/82/54/61/520825461.db2.gz HWXVYPYWXKLQLC-HSZRJFAPSA-N 0 0 470.396 6.341 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000022611941 520826730 /nfs/dbraw/zinc/82/67/30/520826730.db2.gz VOAGWAKBUJOUQR-DWACAAAGSA-N 0 0 450.538 5.187 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000022611937 520827191 /nfs/dbraw/zinc/82/71/91/520827191.db2.gz VOAGWAKBUJOUQR-DFHRPNOPSA-N 0 0 450.538 5.187 50 30 JKEARN CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000012402721 520828112 /nfs/dbraw/zinc/82/81/12/520828112.db2.gz SLPMCEHYTBJCIN-SANMLTNESA-N 0 0 496.460 5.056 50 30 JKEARN CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000016789108 520835510 /nfs/dbraw/zinc/83/55/10/520835510.db2.gz QFXJFULOKHUWOS-UHFFFAOYSA-N 0 0 468.626 6.794 50 30 JKEARN CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 ZINC000016728927 520848195 /nfs/dbraw/zinc/84/81/95/520848195.db2.gz IWBPVFVATLSQNA-UHFFFAOYSA-N 0 0 476.951 7.764 50 30 JKEARN CCOc1ccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1I ZINC000013940078 520848975 /nfs/dbraw/zinc/84/89/75/520848975.db2.gz JXULKEXSILIHHA-WQRHYEAKSA-N 0 0 478.355 5.198 50 30 JKEARN CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(C)cc3)n2)cc1 ZINC000016728794 520849216 /nfs/dbraw/zinc/84/92/16/520849216.db2.gz WTXFFEMLNZJIRG-UHFFFAOYSA-N 0 0 456.533 7.419 50 30 JKEARN CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1 ZINC000016741293 520852136 /nfs/dbraw/zinc/85/21/36/520852136.db2.gz FIVFQRVHAPBTJU-IMRQLAEWSA-N 0 0 494.547 6.121 50 30 JKEARN CCOc1ccc(/C=N/N=C2/NC(=O)/C(=C/c3cccc(C(F)(F)F)c3)S2)c(OCC)c1 ZINC000022001491 520852669 /nfs/dbraw/zinc/85/26/69/520852669.db2.gz GNLNRDVIVVEXIS-AKRRJCTQSA-N 0 0 463.481 5.097 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000009019890 520857762 /nfs/dbraw/zinc/85/77/62/520857762.db2.gz DKKQJESYVBSFQC-RUZDIDTESA-N 0 0 465.590 5.351 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2CC)cc1 ZINC000002166882 520859330 /nfs/dbraw/zinc/85/93/30/520859330.db2.gz VNWKYKJRGAZHSJ-MKIITAJQSA-N 0 0 452.963 6.623 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000009356917 520859221 /nfs/dbraw/zinc/85/92/21/520859221.db2.gz YASOOTXQRSWHDA-HSZRJFAPSA-N 0 0 471.981 5.442 50 30 JKEARN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4F)c4ccccc34)S2)cc1 ZINC000009720918 520860837 /nfs/dbraw/zinc/86/08/37/520860837.db2.gz UOMMGTYPBIKAMD-MYYYXRDXSA-N 0 0 471.557 6.119 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009358107 520860822 /nfs/dbraw/zinc/86/08/22/520860822.db2.gz SXJVSMCQTZIGGW-SANMLTNESA-N 0 0 493.644 6.086 50 30 JKEARN CCOc1ccc(/N=C2\S/C(=C\c3ccc(OC)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000001808911 520860952 /nfs/dbraw/zinc/86/09/52/520860952.db2.gz VANBNIINZSCZPC-ZEHKLFRWSA-N 0 0 474.582 6.301 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000009085844 520861144 /nfs/dbraw/zinc/86/11/44/520861144.db2.gz BRLAIKKBWIHMFH-RUZDIDTESA-N 0 0 474.532 5.487 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000016729405 520861762 /nfs/dbraw/zinc/86/17/62/520861762.db2.gz YBQOWJGSXVQQDV-NRFANRHFSA-N 0 0 463.559 5.117 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000016729414 520862153 /nfs/dbraw/zinc/86/21/53/520862153.db2.gz DWFJWITYNXJKEN-HSZRJFAPSA-N 0 0 491.613 5.932 50 30 JKEARN CCOc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)cc1 ZINC000002157338 520871637 /nfs/dbraw/zinc/87/16/37/520871637.db2.gz BGMZETBMDYXOCF-VDAXTLSASA-N 0 0 458.557 7.460 50 30 JKEARN CCOc1ccc(C(=O)/C=C\C2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)cc1 ZINC000033400204 520872052 /nfs/dbraw/zinc/87/20/52/520872052.db2.gz BGMZETBMDYXOCF-QQDPKFMQSA-N 0 0 458.557 7.460 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2F)cc1Cl ZINC000016733408 520873892 /nfs/dbraw/zinc/87/38/92/520873892.db2.gz MTRBPAXGXCXBKS-JOCHJYFZSA-N 0 0 475.944 5.271 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000016733393 520874313 /nfs/dbraw/zinc/87/43/13/520874313.db2.gz YLBMJHZZJBWRPY-QHCPKHFHSA-N 0 0 471.981 5.441 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000016733392 520874352 /nfs/dbraw/zinc/87/43/52/520874352.db2.gz YLBMJHZZJBWRPY-HSZRJFAPSA-N 0 0 471.981 5.441 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(CC)cc2)cc1Cl ZINC000016733414 520876223 /nfs/dbraw/zinc/87/62/23/520876223.db2.gz SSXMLGOWFQWQOC-XMMPIXPASA-N 0 0 493.991 5.166 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(C)cc3)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000016805290 520877983 /nfs/dbraw/zinc/87/79/83/520877983.db2.gz LOYOECATSKEADN-AREMUKBSSA-N 0 0 471.553 5.489 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000016733475 520879778 /nfs/dbraw/zinc/87/97/78/520879778.db2.gz AEEJSTLLUHSLRQ-OAQYLSRUSA-N 0 0 455.869 5.249 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009993679 520880748 /nfs/dbraw/zinc/88/07/48/520880748.db2.gz YFNLVFWGWOMXII-SANMLTNESA-N 0 0 484.596 5.865 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000016733229 520880957 /nfs/dbraw/zinc/88/09/57/520880957.db2.gz BGPCNJFUMWHBGS-HSZRJFAPSA-N 0 0 462.933 5.221 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000027017872 520881286 /nfs/dbraw/zinc/88/12/86/520881286.db2.gz SFJRGTDSMURRPL-QFIPXVFZSA-N 0 0 483.351 5.566 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000009271298 520881741 /nfs/dbraw/zinc/88/17/41/520881741.db2.gz UVEATMPTROBDBJ-QFIPXVFZSA-N 0 0 483.351 5.566 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009019985 520882135 /nfs/dbraw/zinc/88/21/35/520882135.db2.gz JICKGDHCUOWZQD-HSZRJFAPSA-N 0 0 463.917 5.530 50 30 JKEARN CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCc3cccc(Br)c3)[nH]2)cc1 ZINC000020608380 520882951 /nfs/dbraw/zinc/88/29/51/520882951.db2.gz NELHYFAHSYGORJ-LPYMAVHISA-N 0 0 459.417 5.152 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009275759 520883020 /nfs/dbraw/zinc/88/30/20/520883020.db2.gz JOUCWRNQYHRBJE-RUZDIDTESA-N 0 0 498.604 6.403 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000009506907 520884121 /nfs/dbraw/zinc/88/41/21/520884121.db2.gz GAIVEANIWYQEDR-DEOSSOPVSA-N 0 0 484.577 6.040 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984444 520885041 /nfs/dbraw/zinc/88/50/41/520885041.db2.gz HGAVZIVACOBSSQ-UHFFFAOYSA-N 0 0 451.519 5.491 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009071899 520885053 /nfs/dbraw/zinc/88/50/53/520885053.db2.gz PEZZKPNMALAYPE-QFIPXVFZSA-N 0 0 494.569 5.046 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000016247246 520896427 /nfs/dbraw/zinc/89/64/27/520896427.db2.gz MHYMOXMBMZLASG-DEOSSOPVSA-N 0 0 479.504 5.385 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016731769 520896971 /nfs/dbraw/zinc/89/69/71/520896971.db2.gz UCGOPQXJOQPUIT-DEOSSOPVSA-N 0 0 463.505 5.685 50 30 JKEARN CCCCOc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC)[C@@H]3c3ccccc3)C2)cc1 ZINC000009043658 520897708 /nfs/dbraw/zinc/89/77/08/520897708.db2.gz IYMQIBPDNMHHID-GPNASLBKSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009456583 520908837 /nfs/dbraw/zinc/90/88/37/520908837.db2.gz WBNNVCURAXGSIH-MHZLTWQESA-N 0 0 499.563 5.415 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009463642 520909639 /nfs/dbraw/zinc/90/96/39/520909639.db2.gz LIMMJBLHJRCYDY-PPHZAIPVSA-N 0 0 498.579 5.362 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009463643 520909904 /nfs/dbraw/zinc/90/99/04/520909904.db2.gz LIMMJBLHJRCYDY-XHCCPWGMSA-N 0 0 498.579 5.362 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009424104 520910121 /nfs/dbraw/zinc/91/01/21/520910121.db2.gz HTLKPSLCZRKYTM-DWXRJYCRSA-N 0 0 487.552 5.560 50 30 JKEARN CCCCOc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000016266965 520913599 /nfs/dbraw/zinc/91/35/99/520913599.db2.gz RFJVSISNBNRACS-GUMONVLZSA-N 0 0 473.598 6.030 50 30 JKEARN CCOc1ccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3n2Cc2ccc(C#N)cc2)cc1 ZINC000014360559 520916829 /nfs/dbraw/zinc/91/68/29/520916829.db2.gz MCJJREOQXQNGQA-UHFFFAOYSA-N 0 0 476.540 5.101 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000005296564 520917444 /nfs/dbraw/zinc/91/74/44/520917444.db2.gz BVDWFQWBUUJGIF-MHZLTWQESA-N 0 0 475.585 5.456 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162099 520917821 /nfs/dbraw/zinc/91/78/21/520917821.db2.gz NAOVEYUKDXBTRG-MUUNZHRXSA-N 0 0 487.640 6.255 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1 ZINC000008424942 520922678 /nfs/dbraw/zinc/92/26/78/520922678.db2.gz SBJGCKKTRLOVKU-NIYFSFCBSA-N 0 0 479.020 5.721 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000012349904 520923445 /nfs/dbraw/zinc/92/34/45/520923445.db2.gz DVLLZHNLKTVYJU-WHLCRQNOSA-N 0 0 488.653 6.570 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004043937 520923464 /nfs/dbraw/zinc/92/34/64/520923464.db2.gz YRSVJHUGLSDJSY-SANMLTNESA-N 0 0 464.650 6.013 50 30 JKEARN CCOc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000009183427 520923296 /nfs/dbraw/zinc/92/32/96/520923296.db2.gz AITQXHBVPHJRQR-PFBJBMPXSA-N 0 0 479.967 6.023 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004044053 520923606 /nfs/dbraw/zinc/92/36/06/520923606.db2.gz GMZNPKUHFWFKNY-FIPFOOKPSA-N 0 0 472.629 5.846 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3c(ccc4ncccc43)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000012411784 520923677 /nfs/dbraw/zinc/92/36/77/520923677.db2.gz ZMRAMRAQNCUELB-NGOKVRLYSA-N 0 0 463.581 6.632 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009780980 520924190 /nfs/dbraw/zinc/92/41/90/520924190.db2.gz QLBRYIJFNJYPHL-HSZRJFAPSA-N 0 0 486.641 5.885 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013559 520924589 /nfs/dbraw/zinc/92/45/89/520924589.db2.gz ZSWCLAPVUUQALR-SANMLTNESA-N 0 0 475.608 5.915 50 30 JKEARN CCOc1ccc(C2=C(/C=C\C(=O)c3cccs3)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000033400348 520928141 /nfs/dbraw/zinc/92/81/41/520928141.db2.gz ZPWZYRIVWMVFRR-UUIZBEJXSA-N 0 0 482.576 7.661 50 30 JKEARN CCCCSc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)cc(C(F)(F)F)c1C#N ZINC000016733327 520976212 /nfs/dbraw/zinc/97/62/12/520976212.db2.gz CEKQAWPPMUVQIP-UHFFFAOYSA-N 0 0 476.951 7.764 50 30 JKEARN CCCCSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850115 520978077 /nfs/dbraw/zinc/97/80/77/520978077.db2.gz XLOQICIRVSFJHG-SFHVURJKSA-N 0 0 461.429 5.591 50 30 JKEARN CCCCSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850749 520978587 /nfs/dbraw/zinc/97/85/87/520978587.db2.gz ASTNGGCMTPBLCW-SFHVURJKSA-N 0 0 461.429 5.591 50 30 JKEARN CCCCSc1nc2n(n1)[C@H](c1c(Cl)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000020850842 520978596 /nfs/dbraw/zinc/97/85/96/520978596.db2.gz ALMKGUZPFKBKLP-GOSISDBHSA-N 0 0 451.423 6.135 50 30 JKEARN CCCCSc1nc2n(n1)[C@H](c1cccc(Br)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850746 520978855 /nfs/dbraw/zinc/97/88/55/520978855.db2.gz ASTNGGCMTPBLCW-GOSISDBHSA-N 0 0 461.429 5.591 50 30 JKEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009272777 521034574 /nfs/dbraw/zinc/03/45/74/521034574.db2.gz OSLPPHYKQNQFNP-QFIPXVFZSA-N 0 0 478.342 5.631 50 30 JKEARN CCOc1ccc(N2C(=O)c3ccccc3/C(=C/c3cn(CCC#N)c4ccccc34)C2=O)cc1 ZINC000013302672 521040688 /nfs/dbraw/zinc/04/06/88/521040688.db2.gz NLEBLSJGPBLILL-ITYLOYPMSA-N 0 0 461.521 5.681 50 30 JKEARN CCC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc(Br)cc1 ZINC000025763197 521066520 /nfs/dbraw/zinc/06/65/20/521066520.db2.gz ADVMMVMIWOSHNK-QMWXAGRJSA-N 0 0 453.380 5.664 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccccc1F ZINC000012413061 521089878 /nfs/dbraw/zinc/08/98/78/521089878.db2.gz LHCVEHSMDAJVFR-DYLHXGEVSA-N 0 0 489.568 5.598 50 30 JKEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000013403444 521102443 /nfs/dbraw/zinc/10/24/43/521102443.db2.gz HKKGVUUNPLDQGO-HZVWYJMBSA-N 0 0 473.598 5.288 50 30 JKEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1 ZINC000009850956 521108987 /nfs/dbraw/zinc/10/89/87/521108987.db2.gz IEFSTDDULHWILP-PAEYTKSYSA-N 0 0 466.390 5.372 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2cccc3ccccc32)C1=O ZINC000009462401 521118132 /nfs/dbraw/zinc/11/81/32/521118132.db2.gz PBFWMEOTQACGEY-IOYLVGNBSA-N 0 0 475.614 5.881 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc32)C1=O ZINC000009019552 521121159 /nfs/dbraw/zinc/12/11/59/521121159.db2.gz WNJOUMOZSRBHMW-UIAIJNLVSA-N 0 0 460.559 5.772 50 30 JKEARN CCOc1ccc(NC2=C(C(=O)c3ccccc3)[C@H](c3ccccc3)N(c3ccccn3)C2=O)cc1 ZINC000009761330 521123092 /nfs/dbraw/zinc/12/30/92/521123092.db2.gz BNLOSNNAWPKDPJ-NDEPHWFRSA-N 0 0 475.548 5.817 50 30 JKEARN CCOc1ccc(NC2=C(C(=O)c3ccccc3)[C@@H](c3ccccc3)N(c3ccccn3)C2=O)cc1 ZINC000003667394 521124148 /nfs/dbraw/zinc/12/41/48/521124148.db2.gz BNLOSNNAWPKDPJ-MUUNZHRXSA-N 0 0 475.548 5.817 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000009159869 521167915 /nfs/dbraw/zinc/16/79/15/521167915.db2.gz JHZVPMIYTYYROO-JRPXNJEYSA-N 0 0 482.580 6.014 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(N(C)C)cc1 ZINC000009008811 521168187 /nfs/dbraw/zinc/16/81/87/521168187.db2.gz KHIYDTVPGDTEBQ-YKGWIAGDSA-N 0 0 465.597 6.063 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000009319610 521168451 /nfs/dbraw/zinc/16/84/51/521168451.db2.gz VTTUVDAXVNXSJB-UGDMGKLASA-N 0 0 496.626 7.434 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000009302141 521168625 /nfs/dbraw/zinc/16/86/25/521168625.db2.gz SVAPJUOFTYQPFQ-HHHXNRCGSA-N 0 0 485.540 6.408 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000009183552 521169073 /nfs/dbraw/zinc/16/90/73/521169073.db2.gz AMPPVFGROKAIER-PBBNMVCDSA-N 0 0 481.552 6.214 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000009432107 521169412 /nfs/dbraw/zinc/16/94/12/521169412.db2.gz DTWIFLYWJQWUHV-LGGPFLRQSA-N 0 0 471.000 6.959 50 30 JKEARN CCCC[C@H](CC)COCCCNC(=O)c1ccc(NN=C2C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000022664000 521181303 /nfs/dbraw/zinc/18/13/03/521181303.db2.gz RJTIOAHVEYISRG-IBGZPJMESA-N 0 0 499.055 5.770 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000035973786 521235756 /nfs/dbraw/zinc/23/57/56/521235756.db2.gz YUTOJLSLIOJTMJ-BYKKXRHASA-N 0 0 489.612 5.797 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009186452 521236105 /nfs/dbraw/zinc/23/61/05/521236105.db2.gz DCLDJIAFRASCHS-RUZDIDTESA-N 0 0 498.604 6.403 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013708 521236932 /nfs/dbraw/zinc/23/69/32/521236932.db2.gz UDFQJVBQDOZJOF-PZGXJGMVSA-N 0 0 496.582 6.225 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013712 521237120 /nfs/dbraw/zinc/23/71/20/521237120.db2.gz MKXDHZVCUUNPHH-PZGXJGMVSA-N 0 0 496.582 6.225 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009244254 521237721 /nfs/dbraw/zinc/23/77/21/521237721.db2.gz MJKREVRXYIFGTH-RUZDIDTESA-N 0 0 484.508 5.326 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)cc1[N+](=O)[O-] ZINC000012412252 521239155 /nfs/dbraw/zinc/23/91/55/521239155.db2.gz AITPQWFCRUZPRK-XMMPIXPASA-N 0 0 454.486 5.515 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009361153 521239429 /nfs/dbraw/zinc/23/94/29/521239429.db2.gz PLALODIVXOOUTN-XMMPIXPASA-N 0 0 454.482 5.318 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc1OC ZINC000000729566 521240251 /nfs/dbraw/zinc/24/02/51/521240251.db2.gz ZFXNLNXYSGGIRB-XDBZFTIUSA-N 0 0 458.533 6.213 50 30 JKEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC ZINC000009731740 521241776 /nfs/dbraw/zinc/24/17/76/521241776.db2.gz UUXGFUMPSIQILZ-JOCHJYFZSA-N 0 0 450.926 5.028 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000013568686 521241910 /nfs/dbraw/zinc/24/19/10/521241910.db2.gz VHBXTIOKRDWOSA-WMLDXEAASA-N 0 0 460.357 5.405 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCC)cc1OC ZINC000001434773 521241971 /nfs/dbraw/zinc/24/19/71/521241971.db2.gz XBTUAUILQNNEMP-WENCNXQZSA-N 0 0 484.596 6.472 50 30 JKEARN CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 ZINC000008694716 521242096 /nfs/dbraw/zinc/24/20/96/521242096.db2.gz WVNIZXFKUSIINO-MUUNZHRXSA-N 0 0 497.664 7.099 50 30 JKEARN CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4c(ccc5ccccc54)C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000036006134 521247816 /nfs/dbraw/zinc/24/78/16/521247816.db2.gz DQMOZHQHUDFWDX-XQKNLLDYSA-N 0 0 495.582 6.523 50 30 JKEARN CCOc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000012349596 521248654 /nfs/dbraw/zinc/24/86/54/521248654.db2.gz MYZMWROOWOESPA-UUOWRZLLSA-N 0 0 483.593 5.584 50 30 JKEARN CCOc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052640 521248823 /nfs/dbraw/zinc/24/88/23/521248823.db2.gz CFICCHXFNWDPFW-IQGLISFBSA-N 0 0 460.530 5.357 50 30 JKEARN CCC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000009357725 521256346 /nfs/dbraw/zinc/25/63/46/521256346.db2.gz GFPOILCIZSXVCS-FYTHOQKWSA-N 0 0 480.431 6.237 50 30 JKEARN CCOc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 ZINC000013591559 521269084 /nfs/dbraw/zinc/26/90/84/521269084.db2.gz XOIJHURENNKNNG-HSZRJFAPSA-N 0 0 471.597 5.886 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCC)cc1OC ZINC000001434770 521269232 /nfs/dbraw/zinc/26/92/32/521269232.db2.gz XBTUAUILQNNEMP-KEEVHDRGSA-N 0 0 484.596 6.472 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009375265 521269955 /nfs/dbraw/zinc/26/99/55/521269955.db2.gz MWESPTDHAWWOKF-QFIPXVFZSA-N 0 0 474.538 5.688 50 30 JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O)c1ccccc1 ZINC000008917771 521272540 /nfs/dbraw/zinc/27/25/40/521272540.db2.gz UEBWUPUZTAEAIY-IBYCJETLSA-N 0 0 490.508 5.012 50 30 biogenic JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)c1ccccc1 ZINC000009210638 521272678 /nfs/dbraw/zinc/27/26/78/521272678.db2.gz WKKYSLTXJZSPGR-IGSWSUAKSA-N 0 0 469.320 6.293 50 30 JKEARN CCC(C)(C)C1C/C(=C\c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1 ZINC000020115483 521275890 /nfs/dbraw/zinc/27/58/90/521275890.db2.gz NVZVGEDPDVDWSV-YHARCJFQSA-N 0 0 464.602 6.603 50 30 JKEARN CCOc1ccc2cc(CN=Nc3nc4ccc(C)cc4c(-c4ccccc4)n3)c(Cl)nc2c1 ZINC000033387684 521294777 /nfs/dbraw/zinc/29/47/77/521294777.db2.gz KQRAWSWUNMQUJF-MWLSYYOVSA-N 0 0 467.960 6.652 50 30 JKEARN CCOc1ccc2cc(C=NNc3nc4ccc(Cl)cc4c(-c4ccccc4)n3)c(=O)[nH]c2c1 ZINC000011617459 521294930 /nfs/dbraw/zinc/29/49/30/521294930.db2.gz DKJYCHLPKWHBCR-RWPZCVJISA-N 0 0 469.932 5.636 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3)sc2c1 ZINC000009046519 521299781 /nfs/dbraw/zinc/29/97/81/521299781.db2.gz ANCZZQIOCWRCHI-QFIPXVFZSA-N 0 0 456.523 5.478 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3)sc2c1 ZINC000009175745 521300512 /nfs/dbraw/zinc/30/05/12/521300512.db2.gz ANCZZQIOCWRCHI-JOCHJYFZSA-N 0 0 456.523 5.478 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000009333868 521300963 /nfs/dbraw/zinc/30/09/63/521300963.db2.gz DNGIZLYUWQXTPM-HSZRJFAPSA-N 0 0 470.550 5.786 50 30 JKEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)c2c1 ZINC000035457578 521307595 /nfs/dbraw/zinc/30/75/95/521307595.db2.gz HXJAFEHMOGWSKE-UHFFFAOYSA-N 0 0 482.628 5.203 50 30 JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(C)cc3)C4=O)c2c1 ZINC000011868954 521310225 /nfs/dbraw/zinc/31/02/25/521310225.db2.gz AIGCOSOTXFKHSX-MXAYSNPKSA-N 0 0 454.478 6.284 50 30 biogenic JKEARN CCOc1cccc(-c2cc(C(=O)O/N=C(/C)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)c1 ZINC000020562393 521312147 /nfs/dbraw/zinc/31/21/47/521312147.db2.gz ROUNRYRHAPIPHI-RGXNXFOYSA-N 0 0 466.581 7.179 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)c(N)c3cc2C1 ZINC000008416889 521364761 /nfs/dbraw/zinc/36/47/61/521364761.db2.gz XTONUAIYVAXHNC-GOEBONIOSA-N 0 0 492.714 6.730 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NCc4cc(OC)c(OC)c(OC)c4)c3c2C1 ZINC000033097078 521365371 /nfs/dbraw/zinc/36/53/71/521365371.db2.gz KAKVKBBSTKMCEK-QSRACCKGSA-N 0 0 468.623 5.704 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2C1 ZINC000002092930 521365594 /nfs/dbraw/zinc/36/55/94/521365594.db2.gz DPDWBJUKNIVGST-KBPBESRZSA-N 0 0 465.446 6.874 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NCc4ccc(Br)cc4)c3c2C1 ZINC000009462446 521366170 /nfs/dbraw/zinc/36/61/70/521366170.db2.gz UABRSSBCIFQUEZ-PZIWGWIQSA-N 0 0 457.441 6.441 50 30 JKEARN CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)c(N)c3cc2C1 ZINC000008416893 521366543 /nfs/dbraw/zinc/36/65/43/521366543.db2.gz XTONUAIYVAXHNC-HOCLYGCPSA-N 0 0 492.714 6.730 50 30 JKEARN CCOC(=O)c1c(/N=C\Nc2sc3c(c2C(=O)OCC)CCCC3)sc2c1CCCC2 ZINC000015009327 521376075 /nfs/dbraw/zinc/37/60/75/521376075.db2.gz BYAJGGOOJBLSPA-UHFFFAOYSA-N 0 0 460.621 5.693 50 30 JKEARN CCOC(=O)c1c(C)oc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)c1C#N ZINC000020168282 521399818 /nfs/dbraw/zinc/39/98/18/521399818.db2.gz VMGDYPCFVYUDJT-UHFFFAOYSA-N 0 0 494.334 6.411 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(F)c(F)c2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023459135 521413890 /nfs/dbraw/zinc/41/38/90/521413890.db2.gz YGACXHPSDWPBKK-RUZDIDTESA-N 0 0 466.509 5.406 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=NS(=O)(=O)c1cccs1)c1ccccc1)CCCC2 ZINC000006130225 521415399 /nfs/dbraw/zinc/41/53/99/521415399.db2.gz YMDQITDYTXMJQH-UHFFFAOYSA-N 0 0 474.629 5.113 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3ccco3)ccc1C#N)CCCC2 ZINC000012250984 521415850 /nfs/dbraw/zinc/41/58/50/521415850.db2.gz OQCKAHBHSYZYEF-UHFFFAOYSA-N 0 0 467.572 5.061 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(C)=O)C(Sc1ccccc1)=C(/C=N/c1ccccc1)CC2 ZINC000009943281 521418320 /nfs/dbraw/zinc/41/83/20/521418320.db2.gz VYFSOXYQYOMHKT-JVWAILMASA-N 0 0 476.623 6.735 50 30 JKEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009312044 521424173 /nfs/dbraw/zinc/42/41/73/521424173.db2.gz WFTGPOZKYMLUGX-QYBDOPJKSA-N 0 0 469.537 5.187 50 30 JKEARN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(Cl)cc4)NC3=O)c2C)cc1 ZINC000033349974 521461632 /nfs/dbraw/zinc/46/16/32/521461632.db2.gz BIARFIMAZPSUDV-HYARGMPZSA-N 0 0 479.989 5.816 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009370659 521482269 /nfs/dbraw/zinc/48/22/69/521482269.db2.gz UPEMDKIAWNCHAE-QFIPXVFZSA-N 0 0 461.901 5.300 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc2ncccc2c1 ZINC000008854233 521512774 /nfs/dbraw/zinc/51/27/74/521512774.db2.gz UPIXCBAVJBONIH-MUDXAEFUSA-N 0 0 452.992 5.882 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1Cl)NCCc1c(C)nn(CC)c1C ZINC000032973156 521513948 /nfs/dbraw/zinc/51/39/48/521513948.db2.gz URBBFGFFNBSVFN-UHFFFAOYSA-N 0 0 468.001 5.013 50 30 JKEARN CCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N/c1ccccc1Cl ZINC000017293525 521514134 /nfs/dbraw/zinc/51/41/34/521514134.db2.gz XDMURMAQKMEKFF-YSKHFVPFSA-N 0 0 476.454 6.934 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCCc1c[nH]c2ccccc12 ZINC000032943229 521514594 /nfs/dbraw/zinc/51/45/94/521514594.db2.gz WRYYHRSBPRGPOR-UHFFFAOYSA-N 0 0 486.572 5.024 50 30 biogenic JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009428428 521520133 /nfs/dbraw/zinc/52/01/33/521520133.db2.gz ZRWPDYNWCULHMA-LAJDHHRJSA-N 0 0 455.889 5.339 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000012412085 521523504 /nfs/dbraw/zinc/52/35/04/521523504.db2.gz LWLGUKOBLJNULT-NMLDKSGZSA-N 0 0 488.343 5.488 50 30 JKEARN CCOc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021722940 521539681 /nfs/dbraw/zinc/53/96/81/521539681.db2.gz AVMCLEJBKGXLJV-RUZDIDTESA-N 0 0 459.571 6.359 50 30 JKEARN CCCC1N=NC(=S)N1N=Cc1ccc(OCc2c(Cl)ccc(Cl)c2Cl)c(OC)c1 ZINC000001915918 521568758 /nfs/dbraw/zinc/56/87/58/521568758.db2.gz DWRQKAXHXISBJN-YSURURNPSA-N 0 0 485.824 5.949 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3cc(C)ccc3C)nn21 ZINC000020850589 521580040 /nfs/dbraw/zinc/58/00/40/521580040.db2.gz GHGNCAPSISJITO-RUZDIDTESA-N 0 0 488.657 6.244 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009411247 521580233 /nfs/dbraw/zinc/58/02/33/521580233.db2.gz JQZHACZUDMWRNS-AREMUKBSSA-N 0 0 486.568 5.294 50 30 JKEARN CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc3c(c1)OCO3)C2 ZINC000001213594 521580890 /nfs/dbraw/zinc/58/08/90/521580890.db2.gz DPXWFDJGILDODV-JMQGSBJISA-N 0 0 454.526 5.794 50 30 JKEARN CCOc1ccccc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2 ZINC000012412458 521590547 /nfs/dbraw/zinc/59/05/47/521590547.db2.gz KLEOVCFPJKWHOY-HXUWFJFHSA-N 0 0 488.653 6.451 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccccc3)nn21 ZINC000020850387 521590607 /nfs/dbraw/zinc/59/06/07/521590607.db2.gz UKXUQXMWSFKOFB-QHCPKHFHSA-N 0 0 460.603 5.627 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3cccc(F)c3)nn21 ZINC000020850532 521590877 /nfs/dbraw/zinc/59/08/77/521590877.db2.gz VIPXPUOPBDKAMJ-QHCPKHFHSA-N 0 0 478.593 5.766 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2 ZINC000016293978 521590952 /nfs/dbraw/zinc/59/09/52/521590952.db2.gz OTKKHMJWTKMUBZ-BCHFMIIMSA-N 0 0 463.549 5.538 50 30 JKEARN CCOc1ccccc1[C@H]1c2c(C)noc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 ZINC000028052649 521591810 /nfs/dbraw/zinc/59/18/10/521591810.db2.gz FBKIIWLMPSGCDD-GKVSMKOHSA-N 0 0 460.530 5.357 50 30 JKEARN CCOC(=O)c1sc(N=NCc2ccc(OCc3ccccc3Cl)c(OC)c2)nc1C ZINC000003961738 521611095 /nfs/dbraw/zinc/61/10/95/521611095.db2.gz HECMWOULQCDOOP-WYMPLXKRSA-N 0 0 459.955 5.315 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000009275473 521611852 /nfs/dbraw/zinc/61/18/52/521611852.db2.gz XDCSHQIUBBDWNZ-NRFANRHFSA-N 0 0 490.581 5.535 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000009046374 521612147 /nfs/dbraw/zinc/61/21/47/521612147.db2.gz SVOWXUNCAXXSBN-HXUWFJFHSA-N 0 0 476.554 5.028 50 30 JKEARN CCCN(CC1CC1)C(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1 ZINC000023435161 521619438 /nfs/dbraw/zinc/61/94/38/521619438.db2.gz HHWIQRAZQSQFDS-UHFFFAOYSA-N 0 0 453.630 6.408 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cccc(Br)c2)c(C)n1 ZINC000032973109 521650238 /nfs/dbraw/zinc/65/02/38/521650238.db2.gz JKZIDXBLZCONMQ-UHFFFAOYSA-N 0 0 482.426 5.379 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(C(C)C)cc2)c(C)n1 ZINC000032972911 521650664 /nfs/dbraw/zinc/65/06/64/521650664.db2.gz FCXIHKRFIYHMGW-UHFFFAOYSA-N 0 0 452.002 5.776 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(C(C)C)cc2)c(C)n1 ZINC000032972920 521650976 /nfs/dbraw/zinc/65/09/76/521650976.db2.gz MUFOKBMFGTXJPM-UHFFFAOYSA-N 0 0 474.609 5.081 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 ZINC000002190918 521709735 /nfs/dbraw/zinc/70/97/35/521709735.db2.gz XZIFMZBKNHGSCB-OYHNWAKOSA-N 0 0 459.658 5.468 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002993904 521709742 /nfs/dbraw/zinc/70/97/42/521709742.db2.gz SOTPHDAWMWIEOH-SBUREZEXSA-N 0 0 498.626 5.314 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 ZINC000019798814 521709846 /nfs/dbraw/zinc/70/98/46/521709846.db2.gz KXODFQBUPQHIPJ-GAJHUEQPSA-N 0 0 469.628 5.112 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccs1 ZINC000002771770 521710017 /nfs/dbraw/zinc/71/00/17/521710017.db2.gz PBAFUFYCSHJIRB-NSYGIPOTSA-N 0 0 483.655 5.415 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccc1F ZINC000002727291 521710030 /nfs/dbraw/zinc/71/00/30/521710030.db2.gz WSDVJDVDWIPZGT-WXTAPIANSA-N 0 0 495.616 5.492 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F ZINC000002776101 521710087 /nfs/dbraw/zinc/71/00/87/521710087.db2.gz DYULDBTVRKHHRN-CLOONOSVSA-N 0 0 465.590 5.484 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002771746 521710100 /nfs/dbraw/zinc/71/01/00/521710100.db2.gz HMVAZDRFVWTXGE-MZNJEOGPSA-N 0 0 497.638 5.135 50 30 JKEARN COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000009934783 521776156 /nfs/dbraw/zinc/77/61/56/521776156.db2.gz HDDZVXCWSLHHRZ-UHFFFAOYSA-N 0 0 482.168 5.348 50 30 JKEARN CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000036611500 521791769 /nfs/dbraw/zinc/79/17/69/521791769.db2.gz PDUSJWONTMCRJL-LIMNOBDPSA-N 0 0 465.284 5.770 50 30 JKEARN CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2cc(C)c(Cl)c(C)c2)o1 ZINC000036611510 521792337 /nfs/dbraw/zinc/79/23/37/521792337.db2.gz CEAWMTNMHMQVQX-PGGKNCGUSA-N 0 0 458.893 5.733 50 30 JKEARN CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1 ZINC000036611425 521792613 /nfs/dbraw/zinc/79/26/13/521792613.db2.gz YETRJMKVRSELNQ-FOKLQQMPSA-N 0 0 463.346 6.011 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009982735 521798652 /nfs/dbraw/zinc/79/86/52/521798652.db2.gz QYNUCMDAARSXHI-HSZRJFAPSA-N 0 0 498.689 6.804 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000009983453 521798701 /nfs/dbraw/zinc/79/87/01/521798701.db2.gz JIAOPXFIFWQQFB-JOCHJYFZSA-N 0 0 488.625 6.307 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CCC2 ZINC000009985214 521798971 /nfs/dbraw/zinc/79/89/71/521798971.db2.gz AEMMHQWMEYLCGQ-JOCHJYFZSA-N 0 0 467.660 5.733 50 30 JKEARN CC[C@@H](C(=O)NC(=NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1)c1ccccc1 ZINC000014671501 521800840 /nfs/dbraw/zinc/80/08/40/521800840.db2.gz ZDRGIXGQKARMKE-JOCHJYFZSA-N 0 0 454.578 5.736 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000009982704 521802624 /nfs/dbraw/zinc/80/26/24/521802624.db2.gz FTJOKJLTVQMJGO-UZUQRXQVSA-N 0 0 467.656 5.957 50 30 JKEARN COc1c(Cl)cc(Cl)cc1/C=C1\S/C(=N\c2c(C)cccc2C)N(c2ccccc2)C1=O ZINC000003668086 521836975 /nfs/dbraw/zinc/83/69/75/521836975.db2.gz WYLJTIJKTMTUIV-HPWCONDSSA-N 0 0 483.420 7.427 50 30 JKEARN CCc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000021722635 521873480 /nfs/dbraw/zinc/87/34/80/521873480.db2.gz JMVZFYUDLAFDSH-MUUNZHRXSA-N 0 0 469.585 6.097 50 30 JKEARN COc1c2c(cc3c1[C@H](C#CCN1c4ccccc4Sc4ccc(Cl)cc41)N(C)CC3)OCO2 ZINC000020411103 521887539 /nfs/dbraw/zinc/88/75/39/521887539.db2.gz SEBLGYXKKCWBRU-FQEVSTJZSA-N 0 0 491.012 5.913 50 30 biogenic JKEARN COc1cc(-c2cc(C(=O)N(CCC#N)c3ccccc3F)c3ccccc3n2)cc(OC)c1OC ZINC000003299067 521896003 /nfs/dbraw/zinc/89/60/03/521896003.db2.gz FARJHUZIJPGGQJ-UHFFFAOYSA-N 0 0 485.515 5.627 50 30 JKEARN COc1cc(/C=C/C(=O)O[C@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)ccc1OCC#N ZINC000003287036 521937321 /nfs/dbraw/zinc/93/73/21/521937321.db2.gz KDFTYUCPBSJGIC-ITMPFJHPSA-N 0 0 490.943 5.496 50 30 JKEARN COc1cc(/C=C/c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc(OC)c1OC ZINC000016768467 521944343 /nfs/dbraw/zinc/94/43/43/521944343.db2.gz KMYMMAJMEYTPPY-MDZDMXLPSA-N 0 0 459.546 5.202 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccccc1C#N ZINC000033362704 521951759 /nfs/dbraw/zinc/95/17/59/521951759.db2.gz ADSPFLZZXPLWEI-AFUMVMLFSA-N 0 0 469.566 5.654 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc(OC)c1OC ZINC000012418456 521952203 /nfs/dbraw/zinc/95/22/03/521952203.db2.gz PRUFJEHFUVIADX-SFFUPWIKSA-N 0 0 452.576 5.649 50 30 JKEARN COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)cc(OC)c1OC ZINC000008917835 521967807 /nfs/dbraw/zinc/96/78/07/521967807.db2.gz POXCDQNGAHXIEU-QRVIBDJDSA-N 0 0 488.536 5.845 50 30 biogenic JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc(OC)c1OC ZINC000015018394 521971776 /nfs/dbraw/zinc/97/17/76/521971776.db2.gz FOQSUTJVWBATRK-HSIVCTKQSA-N 0 0 474.582 6.138 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc2sc(=N)oc21 ZINC000016157775 521972318 /nfs/dbraw/zinc/97/23/18/521972318.db2.gz YNEZWWOJCRJYCR-BNZCYNNZSA-N 0 0 459.552 5.791 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002543013 521991237 /nfs/dbraw/zinc/99/12/37/521991237.db2.gz WIDAOCILWRPTKY-LGJNPRDNSA-N 0 0 488.396 5.850 50 30 JKEARN COc1cc(CN=Nc2sc3cc(C)ccc3c2Cl)ccc1OCCN1CCOCC1 ZINC000020407793 521998169 /nfs/dbraw/zinc/99/81/69/521998169.db2.gz NCPHDNIJXORHMT-MFKUBSTISA-N 0 0 459.999 5.029 50 30 JKEARN COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1Oc1cccc(C(F)(F)F)c1 ZINC000020427107 522002382 /nfs/dbraw/zinc/00/23/82/522002382.db2.gz WQMLSEAABQFWOE-CCVNUDIWSA-N 0 0 453.420 5.407 50 30 JKEARN COC1=CC(=[NH+][N-]c2ccc([N+](=O)[O-])cc2)C=C(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000021966090 522016564 /nfs/dbraw/zinc/01/65/64/522016564.db2.gz PIDCYUBWXZKDHT-YHDUKESDSA-N 0 0 486.488 5.273 50 30 JKEARN COc1cc(Br)c(/C=C/C(=O)c2cc(OC)c(OC)cc2Br)cc1OC ZINC000019893651 522019262 /nfs/dbraw/zinc/01/92/62/522019262.db2.gz MMOJMXAKPDLGNF-AATRIKPKSA-N 0 0 486.156 5.142 50 30 JKEARN COc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1O ZINC000012418312 522025042 /nfs/dbraw/zinc/02/50/42/522025042.db2.gz LCNXPCMXHUBRTF-VDJWSQCXSA-N 0 0 481.371 5.972 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1O ZINC000012418320 522026926 /nfs/dbraw/zinc/02/69/26/522026926.db2.gz AJBXGWWEHSIKGA-MZJWZYIUSA-N 0 0 473.326 6.875 50 30 JKEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1 ZINC000011869864 522045462 /nfs/dbraw/zinc/04/54/62/522045462.db2.gz WSQHMLOXFWRXCF-UUYOSTAYSA-N 0 0 465.299 5.431 50 30 JKEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2c(Cl)cccc2Cl)C3=O)cc1 ZINC000009209748 522047026 /nfs/dbraw/zinc/04/70/26/522047026.db2.gz AJKADMVPIMCLIK-UUYOSTAYSA-N 0 0 455.293 5.975 50 30 JKEARN COc1cc(C(=O)/C(=C\c2ccc(Br)cc2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000043685283 522048966 /nfs/dbraw/zinc/04/89/66/522048966.db2.gz FTZRWPTYZSEPEX-LDADJPATSA-N 0 0 494.341 6.040 50 30 JKEARN COC(=O)c1ccc(Cl)c(-c2ccc(/C=C3/S/C(=N\c4ccc(OC)cc4)NC3=O)o2)c1 ZINC000015018697 522053973 /nfs/dbraw/zinc/05/39/73/522053973.db2.gz CDBJNXMFXVXYMF-UDWIEESQSA-N 0 0 468.918 5.287 50 30 JKEARN COC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccc(OC)c3OC)sc3c2CC[C@@H](C)C3)cc1 ZINC000015945890 522116931 /nfs/dbraw/zinc/11/69/31/522116931.db2.gz IKIIIYMXKBBMFA-NEZLHVBRSA-N 0 0 492.597 5.680 50 30 JKEARN CN(C)c1ccc(C=[NH+][N-]c2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1 ZINC000016512889 522135205 /nfs/dbraw/zinc/13/52/05/522135205.db2.gz YPWRAZDZHQESPS-WPWMEQJKSA-N 0 0 472.390 6.085 50 30 JKEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009073687 522164414 /nfs/dbraw/zinc/16/44/14/522164414.db2.gz WLKQWXQMHPCOMD-HSZRJFAPSA-N 0 0 498.560 5.483 50 30 JKEARN COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1 ZINC000001434801 522167307 /nfs/dbraw/zinc/16/73/07/522167307.db2.gz SWIBZQLXQNJJBO-HRFSGMKKSA-N 0 0 454.526 5.461 50 30 JKEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000009601771 522174206 /nfs/dbraw/zinc/17/42/06/522174206.db2.gz IHEAMWFNSHEPHK-DCFHFQCYSA-N 0 0 482.536 5.377 50 30 JKEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)c(C)c1)O2 ZINC000016741280 522179507 /nfs/dbraw/zinc/17/95/07/522179507.db2.gz JJGLOSANTRZALM-MYYYXRDXSA-N 0 0 466.493 5.259 50 30 JKEARN COC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(Cc4cccnc4)C3=O)o2)c1 ZINC000009261209 522189320 /nfs/dbraw/zinc/18/93/20/522189320.db2.gz AINTZSNMUJEAJQ-VUJYMNLJSA-N 0 0 495.560 5.932 50 30 JKEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009359483 522217164 /nfs/dbraw/zinc/21/71/64/522217164.db2.gz UKUUCHZTBZNMEP-QFIPXVFZSA-N 0 0 477.358 5.298 50 30 JKEARN COC(=O)c1cccc(CO/N=C(/C)c2cc(-c3ccc(F)cc3)n(-c3cccc(C)c3)c2C)c1 ZINC000035843464 522217520 /nfs/dbraw/zinc/21/75/20/522217520.db2.gz RKAVLAIWODFQLB-GTWSWNCMSA-N 0 0 470.544 6.628 50 30 JKEARN CN(C)c1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009780971 522244044 /nfs/dbraw/zinc/24/40/44/522244044.db2.gz CTRMAKQYLMDLJF-NRFANRHFSA-N 0 0 458.587 5.105 50 30 JKEARN CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 ZINC000009556386 522244287 /nfs/dbraw/zinc/24/42/87/522244287.db2.gz VYGSFXRTCABOIO-SSEXGKCCSA-N 0 0 465.641 6.612 50 30 JKEARN CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1 ZINC000009016154 522244436 /nfs/dbraw/zinc/24/44/36/522244436.db2.gz PANDNOOORZNPEW-SSEXGKCCSA-N 0 0 479.624 6.138 50 30 JKEARN CN(C)c1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009781036 522244501 /nfs/dbraw/zinc/24/45/01/522244501.db2.gz RNZNCGKXWOKMQE-QFIPXVFZSA-N 0 0 486.641 5.741 50 30 JKEARN CN(C)c1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009780983 522245622 /nfs/dbraw/zinc/24/56/22/522245622.db2.gz CQMIVNKKEQJAFR-NRFANRHFSA-N 0 0 476.577 5.244 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)c(Cl)cc1O ZINC000002862178 522308378 /nfs/dbraw/zinc/30/83/78/522308378.db2.gz JIYLEBQSUNDNTQ-UHFFFAOYSA-N 0 0 463.961 5.981 50 30 JKEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000003350950 522311186 /nfs/dbraw/zinc/31/11/86/522311186.db2.gz MXXKBDWRJOAUQF-UHFFFAOYSA-N 0 0 481.426 5.194 50 30 JKEARN CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000025621643 522517800 /nfs/dbraw/zinc/51/78/00/522517800.db2.gz LTSJJLUQPDRBJC-UHFFFAOYSA-N 0 0 469.488 5.439 50 30 JKEARN CNc1nc(N=NCc2ccc(Cl)cc2Cl)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000006136079 522685710 /nfs/dbraw/zinc/68/57/10/522685710.db2.gz LZKPEAHACGTXQV-YCPBAFNGSA-N 0 0 456.259 5.429 50 30 JKEARN CO/N=C1\C[C@@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(OC(F)(F)F)cc1 ZINC000033601581 522736780 /nfs/dbraw/zinc/73/67/80/522736780.db2.gz LUVGGLXPGYLWAX-TWJNAWRHSA-N 0 0 470.535 7.273 50 30 JKEARN CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)s1 ZINC000006135533 522762046 /nfs/dbraw/zinc/76/20/46/522762046.db2.gz XPUYMLWNAXARMN-UHFFFAOYSA-N 0 0 457.584 5.432 50 30 JKEARN CCc1nnc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(-c3ccccc3)c2C#N)s1 ZINC000006135531 522762151 /nfs/dbraw/zinc/76/21/51/522762151.db2.gz KUDLFUKQTAIKFW-UHFFFAOYSA-N 0 0 487.610 5.441 50 30 JKEARN COc1cc(OC)c(/C=N/c2ccc(Cl)cc2C(=O)c2ccccc2)cc1Br ZINC000002839550 522788239 /nfs/dbraw/zinc/78/82/39/522788239.db2.gz ATATXIWEMWRCEO-DHRITJCHSA-N 0 0 458.739 6.101 50 30 JKEARN COc1cc(OC)c(OC)cc1CN=Nc1ncnc2scc(-c3ccc(Cl)cc3)c21 ZINC000009461274 522820361 /nfs/dbraw/zinc/82/03/61/522820361.db2.gz AGDSVMABGBYZKJ-NSKAYECMSA-N 0 0 454.939 5.484 50 30 JKEARN COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000000883364 522831422 /nfs/dbraw/zinc/83/14/22/522831422.db2.gz KICJLEDQASEMSF-WRHNGFHOSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000028052247 522837175 /nfs/dbraw/zinc/83/71/75/522837175.db2.gz ZZKBNDHLOURCSI-OWJWWREXSA-N 0 0 480.948 5.620 50 30 JKEARN COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O ZINC000009846985 522869586 /nfs/dbraw/zinc/86/95/86/522869586.db2.gz BOUIDUIIESQPKO-MFKUBSTISA-N 0 0 474.988 6.242 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000000870820 522877199 /nfs/dbraw/zinc/87/71/99/522877199.db2.gz AYIJMOWSQQQCBQ-XMMPIXPASA-N 0 0 467.949 5.069 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2nc3ccccc3s2)cs1 ZINC000019874415 522878582 /nfs/dbraw/zinc/87/85/82/522878582.db2.gz OZBZPQQODBHAOI-JOCHJYFZSA-N 0 0 482.652 5.791 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C)cc(COc2ccc(Cl)cc2C)c1C ZINC000013916067 522878852 /nfs/dbraw/zinc/87/88/52/522878852.db2.gz HYQLMTKEQKTMDL-AREMUKBSSA-N 0 0 480.004 5.985 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl ZINC000000781350 522880482 /nfs/dbraw/zinc/88/04/82/522880482.db2.gz WPVAQSLILCRTAV-ODCWNRFASA-N 0 0 485.939 5.031 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001140970 522882307 /nfs/dbraw/zinc/88/23/07/522882307.db2.gz WTCKMRGBIJJNQE-IDISGSTGSA-N 0 0 485.605 5.862 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC(C)C ZINC000000651985 522882892 /nfs/dbraw/zinc/88/28/92/522882892.db2.gz PTNWNLVLZWTYTH-IQGLISFBSA-N 0 0 465.977 5.662 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000009805128 522883043 /nfs/dbraw/zinc/88/30/43/522883043.db2.gz GRNOOQWONBBKLI-CPJLOUKISA-N 0 0 489.955 5.289 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000001132929 522883432 /nfs/dbraw/zinc/88/34/32/522883432.db2.gz ZDLJXMDNWDSWCF-KPURRNSFSA-N 0 0 497.566 5.939 50 30 JKEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2nc3ccccc3s2)cs1 ZINC000012417462 522892386 /nfs/dbraw/zinc/89/23/86/522892386.db2.gz IHMNWROGEAQZJI-IBGZPJMESA-N 0 0 484.624 5.114 50 30 JKEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 ZINC000009124599 522918295 /nfs/dbraw/zinc/91/82/95/522918295.db2.gz CLEIIPPKLLOSQO-AREMUKBSSA-N 0 0 496.519 5.354 50 30 JKEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000012416604 522918807 /nfs/dbraw/zinc/91/88/07/522918807.db2.gz IKKXREMGMGHVJC-XMMPIXPASA-N 0 0 455.514 5.234 50 30 JKEARN COCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1C#N ZINC000006428938 522919936 /nfs/dbraw/zinc/91/99/36/522919936.db2.gz JUKZEPGOLZXEBG-INIZCTEOSA-N 0 0 468.648 5.223 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc(OC)c1OC ZINC000004211013 522922024 /nfs/dbraw/zinc/92/20/24/522922024.db2.gz WKPIJHNOWAJDJJ-CBZJRKILSA-N 0 0 474.532 5.831 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Br)cc2)ccc1O ZINC000033321092 522922135 /nfs/dbraw/zinc/92/21/35/522922135.db2.gz CVLSGMCMOCCWJZ-NYHFZMIOSA-N 0 0 481.346 5.418 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000010007603 522929442 /nfs/dbraw/zinc/92/94/42/522929442.db2.gz SINVXFICHMIZRA-HKBQPEDESA-N 0 0 490.603 7.132 50 30 JKEARN COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000015913192 522929590 /nfs/dbraw/zinc/92/95/90/522929590.db2.gz OWEOSJSPQJIXOR-DEOSSOPVSA-N 0 0 479.001 5.603 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC ZINC000000861245 522931329 /nfs/dbraw/zinc/93/13/29/522931329.db2.gz WRYDWHIBPUMGRL-CRYYWNKWSA-N 0 0 490.987 6.345 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1O ZINC000013568648 522932313 /nfs/dbraw/zinc/93/23/13/522932313.db2.gz LKHZJYVLNMCAEB-DXPJPUQTSA-N 0 0 460.505 5.528 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(OC)c1OC ZINC000000678619 522933176 /nfs/dbraw/zinc/93/31/76/522933176.db2.gz VTNYSRDXSOOTAY-OQRWROFFSA-N 0 0 490.987 6.345 50 30 biogenic,in-vitro JKEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C ZINC000009243102 522956775 /nfs/dbraw/zinc/95/67/75/522956775.db2.gz XYVIRWIYXSPEEF-DEOSSOPVSA-N 0 0 476.529 5.199 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC ZINC000018200019 522957094 /nfs/dbraw/zinc/95/70/94/522957094.db2.gz QFBSGLBMYKGSRS-KWMCUTETSA-N 0 0 499.563 5.708 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Br)cc2)ccc1O ZINC000033321095 522958933 /nfs/dbraw/zinc/95/89/33/522958933.db2.gz CVLSGMCMOCCWJZ-IVZQSRNASA-N 0 0 481.346 5.418 50 30 JKEARN COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000009425279 522963039 /nfs/dbraw/zinc/96/30/39/522963039.db2.gz OCXLWQXQAXEUMB-SSEXGKCCSA-N 0 0 482.624 7.113 50 30 JKEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000015911953 522963182 /nfs/dbraw/zinc/96/31/82/522963182.db2.gz NCUSPBJQGPTPHG-XMMPIXPASA-N 0 0 497.378 6.092 50 30 JKEARN COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC ZINC000000716688 522963638 /nfs/dbraw/zinc/96/36/38/522963638.db2.gz JFBHWCRZTNUMTM-HSZRJFAPSA-N 0 0 485.422 6.305 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)ccc1OCc1ccccc1 ZINC000016136719 522965125 /nfs/dbraw/zinc/96/51/25/522965125.db2.gz XFKUSFBRRBBNLC-FUGGPRTCSA-N 0 0 493.563 5.971 50 30 JKEARN COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000009805193 522965941 /nfs/dbraw/zinc/96/59/41/522965941.db2.gz ROIXWXOTTWYBNS-MUUNZHRXSA-N 0 0 482.536 5.437 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3cccc(Br)c3)C3=C(CCCC3=O)N1CC2 ZINC000008876565 523023658 /nfs/dbraw/zinc/02/36/58/523023658.db2.gz BVEYXRKGNJUESL-LJQANCHMSA-N 0 0 466.375 5.470 50 30 biogenic JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3cccc(Br)c3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000013591212 523023876 /nfs/dbraw/zinc/02/38/76/523023876.db2.gz IUZGADOAFUEBRB-HXUWFJFHSA-N 0 0 494.429 6.106 50 30 JKEARN CCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C/c1c(Cl)cccc1Cl ZINC000008648840 523032272 /nfs/dbraw/zinc/03/22/72/523032272.db2.gz NXGFXZKOZDDBEJ-PGGKNCGUSA-N 0 0 458.128 6.709 50 30 JKEARN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO ZINC000045356559 523070686 /nfs/dbraw/zinc/07/06/86/523070686.db2.gz RQYVKBOWLRVISJ-UHFFFAOYSA-N 0 0 462.909 5.009 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCC(=O)Nc3cccc(OC)c3)n2)cc1 ZINC000012250277 523081930 /nfs/dbraw/zinc/08/19/30/523081930.db2.gz OEVQYFACQCVQCY-UHFFFAOYSA-N 0 0 495.604 6.344 50 30 JKEARN CC[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc2ccccc2c1 ZINC000008416625 523084551 /nfs/dbraw/zinc/08/45/51/523084551.db2.gz ATEADUCYMUCBPU-XMMPIXPASA-N 0 0 491.538 7.302 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(C(C)(C)C)cc3)c2C#N)cc1 ZINC000006075437 523085874 /nfs/dbraw/zinc/08/58/74/523085874.db2.gz QJEMOWBSQHHAND-UHFFFAOYSA-N 0 0 464.634 7.886 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCc3c(F)cccc3Cl)c2C#N)cc1 ZINC000006157144 523086705 /nfs/dbraw/zinc/08/67/05/523086705.db2.gz VYRWHWYUWQTGSB-UHFFFAOYSA-N 0 0 460.961 7.381 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C)c2C#N)cc1 ZINC000006444070 523086837 /nfs/dbraw/zinc/08/68/37/523086837.db2.gz FDHJLOIMNRTXSJ-UHFFFAOYSA-N 0 0 465.578 6.335 50 30 JKEARN COc1ccc(-c2cc(/C(C)=N\OCc3ccccc3OC)c(C)n2-c2ccc(F)cc2)cc1 ZINC000035843385 523089172 /nfs/dbraw/zinc/08/91/72/523089172.db2.gz FMLDCUZVQMEDIR-FSGOGVSDSA-N 0 0 458.533 6.550 50 30 JKEARN COc1ccc(-c2cc(/C(C)=N\OCc3ccc(F)cc3)c(C)n2-c2ccc(OC)c(OC)c2)cc1 ZINC000035843396 523089823 /nfs/dbraw/zinc/08/98/23/523089823.db2.gz LXKWOSYCQSTIQJ-DXJNIWACSA-N 0 0 488.559 6.558 50 30 JKEARN COc1ccc(-c2cc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c3ccccc3n2)cc1 ZINC000003239467 523104179 /nfs/dbraw/zinc/10/41/79/523104179.db2.gz YIAAOBYVYSKAQR-UHFFFAOYSA-N 0 0 465.509 5.014 50 30 JKEARN COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000008722214 523219484 /nfs/dbraw/zinc/21/94/84/523219484.db2.gz LLSMBHOKTVMHSC-HSIVCTKQSA-N 0 0 488.565 5.051 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1ccco1 ZINC000002837633 523232491 /nfs/dbraw/zinc/23/24/91/523232491.db2.gz KMEWLSYWFNJPAQ-CQSZACIVSA-N 0 0 469.636 5.373 50 30 JKEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000009731776 523235201 /nfs/dbraw/zinc/23/52/01/523235201.db2.gz OAFGOPRVRWCXSA-QFIPXVFZSA-N 0 0 464.953 5.274 50 30 JKEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cccc(N3CCOC3=O)c2)cc1 ZINC000048314660 523239641 /nfs/dbraw/zinc/23/96/41/523239641.db2.gz OJBVHOFCWSDAQR-NTCAYCPXSA-N 0 0 465.509 5.401 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)n2CC(C)C)cc1 ZINC000009284056 523257826 /nfs/dbraw/zinc/25/78/26/523257826.db2.gz MTYGIQRCHUBMPF-UHFFFAOYSA-N 0 0 477.634 5.266 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009301976 523277482 /nfs/dbraw/zinc/27/74/82/523277482.db2.gz MLLOYLNPLIJNGI-SFHVURJKSA-N 0 0 454.737 5.262 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009301975 523278009 /nfs/dbraw/zinc/27/80/09/523278009.db2.gz MLLOYLNPLIJNGI-GOSISDBHSA-N 0 0 454.737 5.262 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009375056 523278078 /nfs/dbraw/zinc/27/80/78/523278078.db2.gz CSWCKYACUTVVJM-OAQYLSRUSA-N 0 0 478.372 5.395 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1 ZINC000009462670 523279732 /nfs/dbraw/zinc/27/97/32/523279732.db2.gz NZLLTZQPTWPVIE-VWLOTQADSA-N 0 0 475.541 5.090 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000009359711 523280047 /nfs/dbraw/zinc/28/00/47/523280047.db2.gz CNEOYMPWWVXTKA-QHCPKHFHSA-N 0 0 471.981 5.298 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009380485 523280798 /nfs/dbraw/zinc/28/07/98/523280798.db2.gz VGMAAHDXUTWKRF-AREMUKBSSA-N 0 0 493.644 5.942 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000009339552 523282639 /nfs/dbraw/zinc/28/26/39/523282639.db2.gz AXKWCUSRPBYLSI-SANMLTNESA-N 0 0 489.543 5.328 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000009403498 523283271 /nfs/dbraw/zinc/28/32/71/523283271.db2.gz NJWDPXGKZGGISW-AFMDSPMNSA-N 0 0 493.600 5.050 50 30 biogenic JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccccc1 ZINC000009379915 523283736 /nfs/dbraw/zinc/28/37/36/523283736.db2.gz XKAYQBIRGLIBFS-AREMUKBSSA-N 0 0 471.553 5.189 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(C(C)(C)C)cc4)c3C)C2=O)c2ccccc21 ZINC000009420791 523303802 /nfs/dbraw/zinc/30/38/02/523303802.db2.gz OLXNUXBBBHYBCT-WPWMEQJKSA-N 0 0 479.576 7.103 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(OC)cc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009422025 523304249 /nfs/dbraw/zinc/30/42/49/523304249.db2.gz FBBNYTSTQSRLSV-MZJWZYIUSA-N 0 0 469.537 6.182 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c2ccccc21 ZINC000009420728 523306021 /nfs/dbraw/zinc/30/60/21/523306021.db2.gz SICUVCGRZVRKKE-ZMOGYAJESA-N 0 0 488.337 6.259 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4C)c3C)C2=O)c2cc(OC)ccc21 ZINC000009422875 523306163 /nfs/dbraw/zinc/30/61/63/523306163.db2.gz ITBRLINTRAXUNH-VULFUBBASA-N 0 0 467.521 6.122 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4cccc(OC)c4)ccc3C2=O)c2cc(OC)ccc21 ZINC000009423784 523306881 /nfs/dbraw/zinc/30/68/81/523306881.db2.gz DVOYLSAWCPTUKE-UVHMKAGCSA-N 0 0 455.510 5.874 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c2cc(OC)ccc21 ZINC000009422709 523307113 /nfs/dbraw/zinc/30/71/13/523307113.db2.gz YFBKASYTWLJFTL-LGJNPRDNSA-N 0 0 453.494 5.814 50 30 JKEARN COc1ccc(-n2c(C)c(/C(C)=N\OCc3ccc(C#N)cc3)cc2-c2cccc(OC)c2)cc1 ZINC000035843403 523311087 /nfs/dbraw/zinc/31/10/87/523311087.db2.gz LDVPXFKGXVSOMI-GTWSWNCMSA-N 0 0 465.553 6.282 50 30 JKEARN COc1ccc(-n2c(C)c(/C(C)=N\OCc3ccccc3F)cc2-c2cccc(OC)c2)cc1 ZINC000035843405 523311106 /nfs/dbraw/zinc/31/11/06/523311106.db2.gz KNOYKSODPDTPAA-FSGOGVSDSA-N 0 0 458.533 6.550 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2F)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857114 523357084 /nfs/dbraw/zinc/35/70/84/523357084.db2.gz ROXAIYWAASHHJD-TXAABLLNSA-N 0 0 451.425 5.067 50 30 JKEARN COc1ccc(/C=C/C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1 ZINC000012420238 523399556 /nfs/dbraw/zinc/39/95/56/523399556.db2.gz MHOYXOLOAAEANT-NTEUORMPSA-N 0 0 460.327 5.862 50 30 JKEARN COc1ccc(C=CC(=O)NC2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(Cl)cc3)N2)cc1 ZINC000002247910 523405936 /nfs/dbraw/zinc/40/59/36/523405936.db2.gz MYWYNHJGCBGZLG-OMHSXHNCSA-N 0 0 483.959 5.647 50 30 JKEARN CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000009272304 523421591 /nfs/dbraw/zinc/42/15/91/523421591.db2.gz KSLRPAAVPFEONW-GKYNBQQKSA-N 0 0 460.397 5.010 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1OC ZINC000002417148 523422319 /nfs/dbraw/zinc/42/23/19/523422319.db2.gz FAIUOBVNCRJVJW-UUYOSTAYSA-N 0 0 481.298 5.302 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c(OC)c1OC ZINC000009329996 523423237 /nfs/dbraw/zinc/42/32/37/523423237.db2.gz HQQIVFJXRUMLMV-IWIPYMOSSA-N 0 0 488.536 5.845 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c(OC)c1 ZINC000009500331 523425102 /nfs/dbraw/zinc/42/51/02/523425102.db2.gz GWRPHGSJODOLQP-JJFYIABZSA-N 0 0 481.298 5.302 50 30 JKEARN COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1COc1cc(C)c(Cl)cc1C(C)C ZINC000009043539 523445617 /nfs/dbraw/zinc/44/56/17/523445617.db2.gz HATIHEGCHBBKIH-MZJWZYIUSA-N 0 0 467.953 6.714 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)nc3ccccc32)c(OC)c1 ZINC000016677571 523445712 /nfs/dbraw/zinc/44/57/12/523445712.db2.gz QRQQDKUWXSMABI-AFUMVMLFSA-N 0 0 463.335 5.523 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)nc3ccccc32)cc1OC ZINC000016677522 523446312 /nfs/dbraw/zinc/44/63/12/523446312.db2.gz AHBZHYABDXXNHR-AFUMVMLFSA-N 0 0 463.335 5.523 50 30 JKEARN COc1ccc(/C=N/Nc2nc3c(c(=O)n2-c2ccccc2)C2(CCCC2)Cc2ccccc2-3)cc1 ZINC000009309960 523448463 /nfs/dbraw/zinc/44/84/63/523448463.db2.gz MCHZDPNFBBLHEG-AJBULDERSA-N 0 0 476.580 5.722 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc4ccccc42)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000015946473 523454590 /nfs/dbraw/zinc/45/45/90/523454590.db2.gz QQFFXUJTOMVTBR-PGYFOQMFSA-N 0 0 496.676 8.064 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCCCC3)cc1 ZINC000009907669 523455245 /nfs/dbraw/zinc/45/52/45/523455245.db2.gz SVODPIKPNZQTST-JVWAILMASA-N 0 0 464.587 6.046 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)c(Cl)c2)CC[C@H](C)C3)cc1 ZINC000009907656 523455880 /nfs/dbraw/zinc/45/58/80/523455880.db2.gz WHADMAFRKXJTLI-FYDYWCEBSA-N 0 0 469.006 6.546 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CC[C@H](C)C3)cc1 ZINC000009907654 523456328 /nfs/dbraw/zinc/45/63/28/523456328.db2.gz IEGISSNPIRFFSW-ZXSUQFSISA-N 0 0 464.587 5.902 50 30 JKEARN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc5ccccc54)c(OC)c3)S2)cc1 ZINC000004471258 523466810 /nfs/dbraw/zinc/46/68/10/523466810.db2.gz FBPSSDGOXKLSGU-WPWMEQJKSA-N 0 0 496.588 6.328 50 30 JKEARN COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)cc1 ZINC000033295087 523468724 /nfs/dbraw/zinc/46/87/24/523468724.db2.gz FYXYRFIPKOHKPF-UNOMPAQXSA-N 0 0 455.333 5.609 50 30 JKEARN COc1ccc(NC2=NC(=S)N(c3ccc(I)cc3)C23CCCCC3)cc1 ZINC000000721547 523469528 /nfs/dbraw/zinc/46/95/28/523469528.db2.gz YAUUOQLSFOTAKN-UHFFFAOYSA-N 0 0 491.398 5.427 50 30 JKEARN COc1ccc(Br)c(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)c1 ZINC000015016267 523478407 /nfs/dbraw/zinc/47/84/07/523478407.db2.gz KOBWRMOICBLHNU-NVNXTCNLSA-N 0 0 457.271 5.368 50 30 JKEARN COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+](CC(C)C)CC(C)C)C1=O ZINC000020650752 523489963 /nfs/dbraw/zinc/48/99/63/523489963.db2.gz IFHOMNFHBILBBE-KSEXSDGBSA-N 0 0 488.422 5.894 50 30 JKEARN COc1ccc(Br)cc1/C=N/N=C1\SCC(=O)N1Cc1cccc2ccccc21 ZINC000033362037 523491488 /nfs/dbraw/zinc/49/14/88/523491488.db2.gz FNJSEMYFEHWMBC-ZSXCPXBISA-N 0 0 468.376 5.076 50 30 JKEARN COc1ccc(Br)cc1/C=N/c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1 ZINC000012349598 523492184 /nfs/dbraw/zinc/49/21/84/523492184.db2.gz HNBTWIZLOFYCSS-CVKSISIWSA-N 0 0 466.766 6.714 50 30 JKEARN COc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2C)cc1OC ZINC000002295570 523535956 /nfs/dbraw/zinc/53/59/56/523535956.db2.gz HZEIWZNHWSQYAP-BSXSKZNMSA-N 0 0 488.583 7.387 50 30 JKEARN COc1ccc(C(=O)CC(=CC(=O)c2ccc(I)cc2)c2ccccc2)cc1 ZINC000008626819 523536955 /nfs/dbraw/zinc/53/69/55/523536955.db2.gz KMOGCLXOHNMLBX-SILNSSARSA-N 0 0 482.317 5.839 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000009172136 523539018 /nfs/dbraw/zinc/53/90/18/523539018.db2.gz JYVFQLMGVCAAKD-WUXMJOGZSA-N 0 0 452.890 5.481 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)cc1 ZINC000016671313 523542158 /nfs/dbraw/zinc/54/21/58/523542158.db2.gz RFPLZMZZYLAXNZ-QUALYTPQSA-N 0 0 458.561 6.947 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc3ccccc32)cc1 ZINC000009085964 523562901 /nfs/dbraw/zinc/56/29/01/523562901.db2.gz FPFRYLGGRMARGV-VWLOTQADSA-N 0 0 450.494 5.022 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC ZINC000016730878 523563197 /nfs/dbraw/zinc/56/31/97/523563197.db2.gz MOHWSBKDXWHNOE-JOCHJYFZSA-N 0 0 499.350 5.184 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000016731189 523564816 /nfs/dbraw/zinc/56/48/16/523564816.db2.gz PEHXDTGBHQZWIX-NRFANRHFSA-N 0 0 487.314 5.315 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009009105 523565592 /nfs/dbraw/zinc/56/55/92/523565592.db2.gz ANGQVWYIMCLDMH-QFIPXVFZSA-N 0 0 480.948 5.725 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000009507782 523566623 /nfs/dbraw/zinc/56/66/23/523566623.db2.gz MBDVTIKLFKXNFC-QFIPXVFZSA-N 0 0 466.921 5.551 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000009312655 523566879 /nfs/dbraw/zinc/56/68/79/523566879.db2.gz OYSCTCXFSMZPQL-AREMUKBSSA-N 0 0 496.519 5.354 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000009271461 523568357 /nfs/dbraw/zinc/56/83/57/523568357.db2.gz YSTAJFLCRMMFCS-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009008710 523568488 /nfs/dbraw/zinc/56/84/88/523568488.db2.gz UXZLKTHCUDCEAH-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009301936 523569259 /nfs/dbraw/zinc/56/92/59/523569259.db2.gz JKYGFABJCITVGY-QFIPXVFZSA-N 0 0 462.571 5.675 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)cc1C ZINC000009477314 523569412 /nfs/dbraw/zinc/56/94/12/523569412.db2.gz AFIKKWCIRVGYIW-NRFANRHFSA-N 0 0 460.511 5.298 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000009186463 523569739 /nfs/dbraw/zinc/56/97/39/523569739.db2.gz ADWSCRBXTZYUJF-QFIPXVFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009066010 523569778 /nfs/dbraw/zinc/56/97/78/523569778.db2.gz NKZKNXDHACQPRX-QFIPXVFZSA-N 0 0 490.968 6.050 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000009041481 523570137 /nfs/dbraw/zinc/57/01/37/523570137.db2.gz AMKDREAEXNFNRE-OAQYLSRUSA-N 0 0 460.486 5.227 50 30 JKEARN 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5.509 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009850459 524020262 /nfs/dbraw/zinc/02/02/62/524020262.db2.gz MSFALGPYRRMBRU-SBGXGKRISA-N 0 0 493.560 5.003 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009850276 524020612 /nfs/dbraw/zinc/02/06/12/524020612.db2.gz NLEBDSHKXQXVLZ-AOKXBXCXSA-N 0 0 497.979 5.648 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2cccc(Cl)c2)N(C2CCCCC2)C1=O ZINC000004108303 524031961 /nfs/dbraw/zinc/03/19/61/524031961.db2.gz GYCNMHWPKGAEQF-KZKDCJJISA-N 0 0 490.481 7.300 50 30 JKEARN CN1c2ccc(Br)cc2/C(=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)C1=O ZINC000015018402 524032166 /nfs/dbraw/zinc/03/21/66/524032166.db2.gz RMUHPWDEHOGMBS-UIHSXDJBSA-N 0 0 490.382 5.604 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000008855018 524033499 /nfs/dbraw/zinc/03/34/99/524033499.db2.gz CXSWLZDCNLFVNP-UPCLLVRISA-N 0 0 455.645 5.933 50 30 JKEARN CCc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1 ZINC000012413280 524034328 /nfs/dbraw/zinc/03/43/28/524034328.db2.gz ZTQPQKIIXDGEIL-NRFANRHFSA-N 0 0 458.627 6.369 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000018099479 524034425 /nfs/dbraw/zinc/03/44/25/524034425.db2.gz WMONTCJREOPQDI-VEILYXNESA-N 0 0 477.564 5.577 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)CC2 ZINC000017750916 524034440 /nfs/dbraw/zinc/03/44/40/524034440.db2.gz TUGBZYMXBWQJFH-WDVUPWOTSA-N 0 0 496.651 6.423 50 30 JKEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000003410962 524035369 /nfs/dbraw/zinc/03/53/69/524035369.db2.gz IIHQLEOUWKBPEP-XQNSMLJCSA-N 0 0 456.571 5.500 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc(Cl)c2)N(C2CCCCC2)C1=O ZINC000004108367 524035881 /nfs/dbraw/zinc/03/58/81/524035881.db2.gz ZYOLRYIDOMGFKO-JXAXBCJLSA-N 0 0 456.036 6.647 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc(Cl)c2)N(c2ccc(F)cc2)C1=O ZINC000004105629 524036131 /nfs/dbraw/zinc/03/61/31/524036131.db2.gz PEOPJXLALWLWDC-KZKDCJJISA-N 0 0 467.978 6.658 50 30 JKEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2[C@H]2CC=CCC2)cc1 ZINC000009483170 524051004 /nfs/dbraw/zinc/05/10/04/524051004.db2.gz TXWGDFYGFUAFHO-CHJDUVSTSA-N 0 0 499.655 5.612 50 30 JKEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2[C@H]2CC=CCC2)cc1 ZINC000009483172 524051249 /nfs/dbraw/zinc/05/12/49/524051249.db2.gz TXWGDFYGFUAFHO-SMSORMJASA-N 0 0 499.655 5.612 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013699 524051770 /nfs/dbraw/zinc/05/17/70/524051770.db2.gz LGKVQCRWNYCUOJ-BTYSJIOQSA-N 0 0 480.583 6.388 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000016730335 524052000 /nfs/dbraw/zinc/05/20/00/524052000.db2.gz MKOFKARXCVHOTG-FQEVSTJZSA-N 0 0 494.544 5.031 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009086192 524052649 /nfs/dbraw/zinc/05/26/49/524052649.db2.gz LYLMWCXHDIFVPV-SANMLTNESA-N 0 0 470.569 5.518 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009185639 524059970 /nfs/dbraw/zinc/05/99/70/524059970.db2.gz UCGLMKZJIDEXDL-JOCHJYFZSA-N 0 0 485.521 5.550 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009185641 524060277 /nfs/dbraw/zinc/06/02/77/524060277.db2.gz UCGLMKZJIDEXDL-QFIPXVFZSA-N 0 0 485.521 5.550 50 30 JKEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)c2c1 ZINC000035457592 524061071 /nfs/dbraw/zinc/06/10/71/524061071.db2.gz ZXDOKSFVKVSZGT-UHFFFAOYSA-N 0 0 466.629 5.367 50 30 JKEARN CCc1cccc(CC)c1NC(=O)CSc1nc2c(c(/C=C\c3ccccc3)c1C#N)CCC2 ZINC000012370018 524068076 /nfs/dbraw/zinc/06/80/76/524068076.db2.gz IFNHAFWNZOTSNS-MSUUIHNZSA-N 0 0 467.638 6.468 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729060 524071145 /nfs/dbraw/zinc/07/11/45/524071145.db2.gz SZHUSUIHGLNRLC-UHFFFAOYSA-N 0 0 458.581 5.123 50 30 JKEARN Cc1ccc2sc(-c3ccc(NC=c4c(C)c(C#N)c5nc6ccccc6n5c4=O)cc3)nc2c1 ZINC000016348468 524098410 /nfs/dbraw/zinc/09/84/10/524098410.db2.gz GIJRMEPLCJZVNQ-FJEPWZHXSA-N 0 0 473.561 6.709 50 30 JKEARN Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)C=Cc3ccco3)c3cc(Br)ccc32)c1 ZINC000008927728 524100377 /nfs/dbraw/zinc/10/03/77/524100377.db2.gz NSLNJRDOWKMWCO-REJWQLKLSA-N 0 0 480.358 5.066 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@@H](c2cccc(Cl)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850417 524108597 /nfs/dbraw/zinc/10/85/97/524108597.db2.gz GDDXZWSQZSWSJY-QHCPKHFHSA-N 0 0 479.049 6.499 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850399 524109032 /nfs/dbraw/zinc/10/90/32/524109032.db2.gz HNJNSGOZJQRSPI-QHCPKHFHSA-N 0 0 479.049 6.499 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2ccsc2)cc1 ZINC000001140772 524109652 /nfs/dbraw/zinc/10/96/52/524109652.db2.gz LKZMVNCIUVMVMF-KBMIEXCESA-N 0 0 491.634 5.923 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000085944169 524109600 /nfs/dbraw/zinc/10/96/00/524109600.db2.gz FTAZUSOOMASJJH-RBISFHTESA-N 0 0 471.597 5.933 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(C)cc4)C3)[C@@H]2c2cccs2)cc1 ZINC000016426337 524109731 /nfs/dbraw/zinc/10/97/31/524109731.db2.gz HLLCHJSCALCDHH-KPURRNSFSA-N 0 0 499.632 6.170 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2cccs2)cc1 ZINC000020322876 524110781 /nfs/dbraw/zinc/11/07/81/524110781.db2.gz BKLBOQKPGQUKTD-QYBDOPJKSA-N 0 0 475.566 5.455 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)c1 ZINC000001077514 524113622 /nfs/dbraw/zinc/11/36/22/524113622.db2.gz YXGVIBVJLRLCIB-HFJWLAOPSA-N 0 0 464.487 6.694 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)c1 ZINC000000729534 524113992 /nfs/dbraw/zinc/11/39/92/524113992.db2.gz JOZHLQIGIAJUEA-OQRWROFFSA-N 0 0 474.944 6.057 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)s2)c1 ZINC000009434818 524114444 /nfs/dbraw/zinc/11/44/44/524114444.db2.gz ARVYBWFJVAHWQQ-PPHZAIPVSA-N 0 0 477.626 5.913 50 30 JKEARN COc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)cc1 ZINC000009482485 524120249 /nfs/dbraw/zinc/12/02/49/524120249.db2.gz ZIVVJWKINPHRON-RMORIDSASA-N 0 0 450.874 5.410 50 30 JKEARN Cc1ccc(C)c(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1 ZINC000021721930 524136086 /nfs/dbraw/zinc/13/60/86/524136086.db2.gz ZPWHPDQVJQDWFL-NDEPHWFRSA-N 0 0 469.585 6.152 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000001456273 524170909 /nfs/dbraw/zinc/17/09/09/524170909.db2.gz BKATUEUKQNGGGU-UUOWRZLLSA-N 0 0 451.588 5.318 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000009302081 524171057 /nfs/dbraw/zinc/17/10/57/524171057.db2.gz XVHIYMPLOIENNY-QFIPXVFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1 ZINC000001204487 524171173 /nfs/dbraw/zinc/17/11/73/524171173.db2.gz XWGUQDPBSHLKEI-HRFSGMKKSA-N 0 0 492.015 6.196 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC(C)C ZINC000020568856 524171371 /nfs/dbraw/zinc/17/13/71/524171371.db2.gz OKWJMZOODBKPOM-SANMLTNESA-N 0 0 491.584 5.073 50 30 JKEARN COc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(Cl)c4)nn32)c1OC ZINC000009731827 524172658 /nfs/dbraw/zinc/17/26/58/524172658.db2.gz NPBNLEQEBPKKEI-NRFANRHFSA-N 0 0 464.953 5.274 50 30 JKEARN COc1cccc([C@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 ZINC000009019041 524173125 /nfs/dbraw/zinc/17/31/25/524173125.db2.gz GJZPHOVOTOVOIR-JHOBJCJYSA-N 0 0 478.592 6.314 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)c1 ZINC000000729533 524174363 /nfs/dbraw/zinc/17/43/63/524174363.db2.gz JOZHLQIGIAJUEA-CHAGWJKLSA-N 0 0 474.944 6.057 50 30 JKEARN COc1cccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009861370 524187204 /nfs/dbraw/zinc/18/72/04/524187204.db2.gz UGSVTVNAWDDTTM-HHHXNRCGSA-N 0 0 452.554 6.148 50 30 JKEARN COc1ccc(Cl)cc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000025694962 524187831 /nfs/dbraw/zinc/18/78/31/524187831.db2.gz DGOFKEJVDJIDOV-UHFFFAOYSA-N 0 0 480.004 6.582 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4cccc(F)c4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009942572 524188593 /nfs/dbraw/zinc/18/85/93/524188593.db2.gz OZCKGXJETOIOGF-OAQYLSRUSA-N 0 0 491.588 5.411 50 30 JKEARN Cc1ccc(C)c(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c1 ZINC000021356356 524190306 /nfs/dbraw/zinc/19/03/06/524190306.db2.gz LFMJCMYGBYYBQY-RUZDIDTESA-N 0 0 464.612 5.734 50 30 JKEARN Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc2sc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(N)c21 ZINC000013959617 524201308 /nfs/dbraw/zinc/20/13/08/524201308.db2.gz SXUBZBSMJPVICR-UHFFFAOYSA-N 0 0 496.364 5.637 50 30 JKEARN COc1ccc(Cl)cc1NC=C1C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O ZINC000020575867 524216198 /nfs/dbraw/zinc/21/61/98/524216198.db2.gz HKCNRKJBJRNKSH-ODLFYWEKSA-N 0 0 478.954 5.035 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@@H]3C4=C(NC5=C3C(=O)CCC5)c3ccccc3C4=O)cc2)c1 ZINC000009601167 524224841 /nfs/dbraw/zinc/22/48/41/524224841.db2.gz VCNMKYKOIUSGGM-VWLOTQADSA-N 0 0 461.517 5.516 50 30 JKEARN COc1ccc(Cl)cc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021355946 524235420 /nfs/dbraw/zinc/23/54/20/524235420.db2.gz NGMLDIHNLWYFAQ-DEOSSOPVSA-N 0 0 463.921 6.154 50 30 JKEARN COc1ccc(Cl)cc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000021355950 524235638 /nfs/dbraw/zinc/23/56/38/524235638.db2.gz NGMLDIHNLWYFAQ-XMMPIXPASA-N 0 0 463.921 6.154 50 30 JKEARN Cc1cc(C)c(C(=O)Nc2ccccc2C)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000012276373 524243435 /nfs/dbraw/zinc/24/34/35/524243435.db2.gz HUQJMHBOXHZPQX-UHFFFAOYSA-N 0 0 490.654 5.802 50 30 JKEARN Cc1cccc(C)c1/N=C1/N=C(N2CCOCC2)N(c2ccc(Cl)cc2)C12CCCCC2 ZINC000009680377 524244749 /nfs/dbraw/zinc/24/47/49/524244749.db2.gz XLGQVTMNBXMBJK-ZZIIXHQDSA-N 0 0 451.014 5.898 50 30 JKEARN COc1ccccc1-c1cc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c2ccccc2n1 ZINC000016392114 524268190 /nfs/dbraw/zinc/26/81/90/524268190.db2.gz WMUPQPWYJXZPTR-UHFFFAOYSA-N 0 0 475.573 7.071 50 30 JKEARN Cc1cc(C)c(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)c(C)c1 ZINC000003041319 524304629 /nfs/dbraw/zinc/30/46/29/524304629.db2.gz ATIQGVFMCUHGRB-NFFVHWSESA-N 0 0 463.006 5.503 50 30 JKEARN COc1ccccc1/C=C(/C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1)c1ccccc1 ZINC000021680291 524311319 /nfs/dbraw/zinc/31/13/19/524311319.db2.gz ZUIYLQOALUSUHZ-VQLSHFFXSA-N 0 0 454.526 5.114 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OC(=O)c1ccc(OC)c(OC)c1 ZINC000011867668 524313479 /nfs/dbraw/zinc/31/34/79/524313479.db2.gz ODEBLACHFHERID-DHZHZOJOSA-N 0 0 452.890 5.481 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2C1=O ZINC000002399977 524317312 /nfs/dbraw/zinc/31/73/12/524317312.db2.gz BWNZDHPRIFCSSF-YUMLRZHGSA-N 0 0 453.321 6.753 50 30 JKEARN COc1ccccc1CN=Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000016513037 524326273 /nfs/dbraw/zinc/32/62/73/524326273.db2.gz CSZJIUHLUJYAPG-WGOQTCKBSA-N 0 0 459.347 6.028 50 30 JKEARN COc1ccccc1N=NC(N=Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccccc1 ZINC000016121758 524328368 /nfs/dbraw/zinc/32/83/68/524328368.db2.gz JPSVEZORXAFMEF-WTRQJZIWSA-N 0 0 484.563 7.377 50 30 JKEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)S2)c1 ZINC000013809865 524359787 /nfs/dbraw/zinc/35/97/87/524359787.db2.gz CLHWVJQPQVISJB-JAIQZWGSSA-N 0 0 453.907 6.017 50 30 JKEARN COc1ccccc1C=C1c2ccccc2C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21 ZINC000009019544 524376947 /nfs/dbraw/zinc/37/69/47/524376947.db2.gz WIEHOVVIOZZKOU-UHFFFAOYSA-N 0 0 492.491 6.278 50 30 JKEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1Cl ZINC000020575685 524378722 /nfs/dbraw/zinc/37/87/22/524378722.db2.gz UNTYJJVWWDTAKJ-NDENLUEZSA-N 0 0 474.991 5.205 50 30 JKEARN Cc1cccc(CN2C(=O)/C(=N\NC(=S)Nc3cccc(C)c3)c3cc(Br)ccc32)c1 ZINC000003044283 524384296 /nfs/dbraw/zinc/38/42/96/524384296.db2.gz PUJFYRWODTWIGB-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN COc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009086311 524384917 /nfs/dbraw/zinc/38/49/17/524384917.db2.gz DLCPVUZKFDNGNY-XTXDOFFSSA-N 0 0 490.353 5.640 50 30 JKEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009015102 524385846 /nfs/dbraw/zinc/38/58/46/524385846.db2.gz JDFISVXSNMRDCM-HSZRJFAPSA-N 0 0 479.916 5.149 50 30 JKEARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=Nc4ccccc4C)c4ccccc4C3c3ccccc32)cc1 ZINC000008826741 524395477 /nfs/dbraw/zinc/39/54/77/524395477.db2.gz YWJVRXGSOSEGBL-BWTBTSTASA-N 0 0 498.582 5.957 50 30 JKEARN COc1ccc(N2C3=C(C(=O)c4ccccc43)[C@@H](c3ccccc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000006077088 524400565 /nfs/dbraw/zinc/40/05/65/524400565.db2.gz RWCYQWCSTNVWQC-SANMLTNESA-N 0 0 461.561 6.550 50 30 JKEARN COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1Cl ZINC000032984286 524400816 /nfs/dbraw/zinc/40/08/16/524400816.db2.gz YFUYBBRKIGEZTP-UHFFFAOYSA-N 0 0 453.947 5.615 50 30 JKEARN COc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1OC ZINC000032984393 524401128 /nfs/dbraw/zinc/40/11/28/524401128.db2.gz LXYOGWIPYALBEO-UHFFFAOYSA-N 0 0 473.909 5.146 50 30 JKEARN COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc1Cl ZINC000032984438 524401287 /nfs/dbraw/zinc/40/12/87/524401287.db2.gz HVTYPDSHNGRJTA-UHFFFAOYSA-N 0 0 471.937 5.754 50 30 JKEARN Cc1cc(C)cc(N(CC(=O)Nc2cccc(C#N)c2)c2nc(-c3ccc(F)cc3)cs2)c1 ZINC000002633197 524406981 /nfs/dbraw/zinc/40/69/81/524406981.db2.gz PQNZBWYVCNMULA-UHFFFAOYSA-N 0 0 456.546 6.215 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c1 ZINC000003302177 524407393 /nfs/dbraw/zinc/40/73/93/524407393.db2.gz GAGADOVHCIGJSW-UHFFFAOYSA-N 0 0 482.536 5.732 50 30 JKEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3cccc(C(F)(F)F)c3)S2(=O)=O)c1 ZINC000020132854 524410025 /nfs/dbraw/zinc/41/00/25/524410025.db2.gz ORCJZXPHLQSSJX-HYARGMPZSA-N 0 0 472.488 5.500 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc43)sc2C1 ZINC000002729714 524432762 /nfs/dbraw/zinc/43/27/62/524432762.db2.gz OAGOWGKZJXWFLE-AWEZNQCLSA-N 0 0 492.431 7.519 50 30 JKEARN Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(F)cc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000009775612 524435452 /nfs/dbraw/zinc/43/54/52/524435452.db2.gz OLUJIIUUIQKPDD-UHFFFAOYSA-N 0 0 471.616 7.020 50 30 JKEARN Cc1cccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)cc2)c1 ZINC000036245402 524444936 /nfs/dbraw/zinc/44/49/36/524444936.db2.gz VMTXAEYDNVSWGD-WITODYBWSA-N 0 0 490.628 7.378 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3)cc2)c1 ZINC000009507684 524445892 /nfs/dbraw/zinc/44/58/92/524445892.db2.gz GJAVIFNERSDBNU-MUUNZHRXSA-N 0 0 490.559 5.748 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3)cc2)c1 ZINC000009462477 524448649 /nfs/dbraw/zinc/44/86/49/524448649.db2.gz YOWJYMGUPCDLFZ-MUUNZHRXSA-N 0 0 490.559 5.748 50 30 JKEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Br)c2)cc1 ZINC000016294033 524469633 /nfs/dbraw/zinc/46/96/33/524469633.db2.gz BWLAQDIQFLRXMF-QFIPXVFZSA-N 0 0 467.363 5.064 50 30 JKEARN Cc1cccc(Cn2cc(/C=N/c3sccc3C(=O)Nc3ccc(Cl)cc3)c3ccccc32)c1 ZINC000020408132 524493227 /nfs/dbraw/zinc/49/32/27/524493227.db2.gz KYYLEISLBTVABT-OKCVXOCRSA-N 0 0 484.024 7.716 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(O)cc2)c1 ZINC000013286118 524532021 /nfs/dbraw/zinc/53/20/21/524532021.db2.gz FMGYSVVBGDMCEM-NPGCFZLRSA-N 0 0 480.014 6.533 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3N=C3CCCC(=O)C3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009264153 524560229 /nfs/dbraw/zinc/56/02/29/524560229.db2.gz HZIKIONOPQEBRF-AREMUKBSSA-N 0 0 473.960 6.561 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)CCc2ccccc2)n1 ZINC000014671548 524574540 /nfs/dbraw/zinc/57/45/40/524574540.db2.gz DCEYOAUABKAXRC-UHFFFAOYSA-N 0 0 474.996 5.637 50 30 JKEARN COc1ccccc1NC(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000008758797 524581036 /nfs/dbraw/zinc/58/10/36/524581036.db2.gz JGANLUXOQJKJBV-UHFFFAOYSA-N 0 0 491.983 5.069 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000009805449 524590545 /nfs/dbraw/zinc/59/05/45/524590545.db2.gz PRUKDVUXNJWOKX-HZVWYJMBSA-N 0 0 473.598 5.288 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3F)S2)cc1 ZINC000009428676 524591246 /nfs/dbraw/zinc/59/12/46/524591246.db2.gz GYTJCAOANVSGFC-SQVRLAAPSA-N 0 0 495.551 5.176 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3cc(OC)ccc3OC)sc3c2CC[C@@H](C)C3)cc1 ZINC000009907674 524620326 /nfs/dbraw/zinc/62/03/26/524620326.db2.gz NDYYOGGZMXSUEZ-WJGWSCHNSA-N 0 0 464.587 5.902 50 30 JKEARN COc1ccccc1NC(=O)c1c2c(sc1/N=C/c1cccs1)C[C@H](C(C)(C)C)CC2 ZINC000009907641 524625415 /nfs/dbraw/zinc/62/54/15/524625415.db2.gz YSBCQXHRXMCASB-KSXCTLEASA-N 0 0 452.645 6.972 50 30 JKEARN Cc1cccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)c1C ZINC000021722256 524628406 /nfs/dbraw/zinc/62/84/06/524628406.db2.gz FIGNXQOSMBAAEQ-SANMLTNESA-N 0 0 471.626 7.213 50 30 JKEARN Cc1ccc(COc2ccc(/C=N/c3cc(-c4ccc(C)cc4)nn3-c3ccccc3)cc2)cc1 ZINC000003664664 524628630 /nfs/dbraw/zinc/62/86/30/524628630.db2.gz IFGNLJDYTCJUDA-RUMWWMSVSA-N 0 0 457.577 7.486 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000018031294 524648822 /nfs/dbraw/zinc/64/88/22/524648822.db2.gz BZLZAUWPOGGDTK-LAJDHHRJSA-N 0 0 455.889 5.257 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1 ZINC000016345556 524648653 /nfs/dbraw/zinc/64/86/53/524648653.db2.gz NEJZMWJVWOAKAT-FQEVSTJZSA-N 0 0 463.990 5.589 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000013941890 524648895 /nfs/dbraw/zinc/64/88/95/524648895.db2.gz YOAPOTCOWBBICC-PNJMJVHGSA-N 0 0 461.562 5.337 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=N3)c(C)c1 ZINC000020850707 524649384 /nfs/dbraw/zinc/64/93/84/524649384.db2.gz COCGHTHHEOGDSZ-QHCPKHFHSA-N 0 0 479.049 6.499 50 30 JKEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000003041333 524664648 /nfs/dbraw/zinc/66/46/48/524664648.db2.gz QMMPCPQPGHDKKB-MEFGMAGPSA-N 0 0 485.396 5.240 50 30 JKEARN Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 ZINC000009584926 524668512 /nfs/dbraw/zinc/66/85/12/524668512.db2.gz MCIAQRJUPXZUNQ-JOCHJYFZSA-N 0 0 454.555 5.258 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3ccc(C)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872713 524716842 /nfs/dbraw/zinc/71/68/42/524716842.db2.gz YZHCIPKPFSETQF-MFKUBSTISA-N 0 0 470.493 5.030 50 30 JKEARN COc1ccc(O)c(/C=N/c2ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)c1 ZINC000003083308 524725785 /nfs/dbraw/zinc/72/57/85/524725785.db2.gz YFUWXTFZXBDYMX-HIUVJMHLSA-N 0 0 457.317 5.701 50 30 JKEARN Cc1ccc(Cl)cc1N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]CCc2ccccc2)CC1 ZINC000015782762 524731883 /nfs/dbraw/zinc/73/18/83/524731883.db2.gz PIILAPDBGKRAGX-UHFFFAOYSA-N 0 0 477.008 5.179 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2nc3ccccc3s2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000008413177 524742951 /nfs/dbraw/zinc/74/29/51/524742951.db2.gz GTTPWDFHVAUUCU-HSZRJFAPSA-N 0 0 473.598 5.548 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccc(C)cc3C)nn21 ZINC000020850650 524745686 /nfs/dbraw/zinc/74/56/86/524745686.db2.gz JIRYVFNQPCQTFQ-XMMPIXPASA-N 0 0 474.630 5.854 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1cccs1 ZINC000015826282 524746531 /nfs/dbraw/zinc/74/65/31/524746531.db2.gz ROMWCOBCZJIKGK-RUZDIDTESA-N 0 0 458.583 6.214 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@@H]2CC(C)(C)CC(=O)[C@@H]21 ZINC000009355105 524746629 /nfs/dbraw/zinc/74/66/29/524746629.db2.gz RGUCLKHGCDFNOL-COFKYPDJSA-N 0 0 457.614 6.316 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@@H]2CC(C)(C)CC(=O)[C@H]21 ZINC000009355107 524746665 /nfs/dbraw/zinc/74/66/65/524746665.db2.gz RGUCLKHGCDFNOL-AIGMYPEUSA-N 0 0 457.614 6.316 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCC(C)C ZINC000014605625 524748025 /nfs/dbraw/zinc/74/80/25/524748025.db2.gz AKOAONQZSKVOTR-HHHXNRCGSA-N 0 0 461.606 5.084 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)cc1 ZINC000001155735 524749730 /nfs/dbraw/zinc/74/97/30/524749730.db2.gz GWNXJWUWKPZVMT-PPHZAIPVSA-N 0 0 473.569 5.248 50 30 JKEARN Cc1cccc(OCCOc2ccc(Cl)cc2/C=N/NC(=S)NCc2ccccc2)c1 ZINC000009056504 524750063 /nfs/dbraw/zinc/75/00/63/524750063.db2.gz HSXYNYMDUBIVGF-WPWMEQJKSA-N 0 0 453.995 5.104 50 30 JKEARN Cc1ccc(Cn2cc(/C=N/NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)cc1 ZINC000020367446 524772884 /nfs/dbraw/zinc/77/28/84/524772884.db2.gz PMDKDUDEULRMOY-OGLMXYFKSA-N 0 0 459.615 5.608 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2 ZINC000002971719 524803194 /nfs/dbraw/zinc/80/31/94/524803194.db2.gz OSNJJLAUHIOUSA-AREMUKBSSA-N 0 0 499.010 6.321 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2nc3ccccc3s2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000008413174 524803332 /nfs/dbraw/zinc/80/33/32/524803332.db2.gz GTTPWDFHVAUUCU-QHCPKHFHSA-N 0 0 473.598 5.548 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000015836921 524803446 /nfs/dbraw/zinc/80/34/46/524803446.db2.gz LQJCHOLXGXNPDS-NGOKVRLYSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000012416382 524803501 /nfs/dbraw/zinc/80/35/01/524803501.db2.gz WFUQZMQFCWZETK-QUGAMOGWSA-N 0 0 488.584 5.896 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccccc2s1 ZINC000009358065 524803677 /nfs/dbraw/zinc/80/36/77/524803677.db2.gz WOUFPHIVRPFKPW-QFIPXVFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000022611931 524803804 /nfs/dbraw/zinc/80/38/04/524803804.db2.gz ILBFQLYDJKWIBY-KMRXNPHXSA-N 0 0 471.597 5.933 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CCC2 ZINC000015836792 524803820 /nfs/dbraw/zinc/80/38/20/524803820.db2.gz FPWQHZTVRPMWHC-QFIPXVFZSA-N 0 0 456.464 5.321 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)C[C@H](c3ccco3)CC2=Nc2ccccc2N1C(=O)C1CCCCC1 ZINC000009264319 524804067 /nfs/dbraw/zinc/80/40/67/524804067.db2.gz VSUMGPHSHSDCAS-DFXYEROKSA-N 0 0 496.607 6.769 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccccc3F)nn21 ZINC000020850737 524804144 /nfs/dbraw/zinc/80/41/44/524804144.db2.gz OYTTUASDCWPNJE-QFIPXVFZSA-N 0 0 464.566 5.376 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F ZINC000000781643 524804209 /nfs/dbraw/zinc/80/42/09/524804209.db2.gz AHPZLLYYUFDYAE-CLYVBNDRSA-N 0 0 475.560 5.682 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccccn1 ZINC000009483301 524804432 /nfs/dbraw/zinc/80/44/32/524804432.db2.gz XCZUMBPZXHGBMM-LJAQVGFWSA-N 0 0 496.611 5.023 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1CCCCC1 ZINC000009483292 524804448 /nfs/dbraw/zinc/80/44/48/524804448.db2.gz PEWPOTWXRKYULJ-LJAQVGFWSA-N 0 0 487.644 5.761 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)C[C@@H](c3ccco3)CC2=Nc2ccccc2N1C(=O)C1CCCCC1 ZINC000009264317 524804530 /nfs/dbraw/zinc/80/45/30/524804530.db2.gz VSUMGPHSHSDCAS-JRPXNJEYSA-N 0 0 496.607 6.769 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1cccs1 ZINC000015826279 524804744 /nfs/dbraw/zinc/80/47/44/524804744.db2.gz ROMWCOBCZJIKGK-VWLOTQADSA-N 0 0 458.583 6.214 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000009302092 524805641 /nfs/dbraw/zinc/80/56/41/524805641.db2.gz LSNFGFUFLGZJCG-QFIPXVFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000009185118 524805859 /nfs/dbraw/zinc/80/58/59/524805859.db2.gz RXAKGIJFIXLRAY-FQEVSTJZSA-N 0 0 462.552 5.458 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O ZINC000001438881 524805954 /nfs/dbraw/zinc/80/59/54/524805954.db2.gz ROBCTMOINUPRSP-DNOBIOAJSA-N 0 0 499.563 5.115 50 30 JKEARN Cc1cc(COc2ccc(Cl)cc2C)c(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)c1 ZINC000023380999 524807105 /nfs/dbraw/zinc/80/71/05/524807105.db2.gz QGJBRQNQHKNZRK-UHFFFAOYSA-N 0 0 460.021 7.019 50 30 JKEARN COc1ccc(OC)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)c1 ZINC000021722305 524860054 /nfs/dbraw/zinc/86/00/54/524860054.db2.gz WQGFUDFXRGUIJS-RUZDIDTESA-N 0 0 459.502 5.509 50 30 JKEARN C[C@H]1C[C@H](C)CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C1 ZINC000033324467 524888720 /nfs/dbraw/zinc/88/87/20/524888720.db2.gz ZJKSDNPQSWCRDW-GJZGRUSLSA-N 0 0 456.340 5.630 50 30 JKEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2cc(C)c(C)cc2N[C@@H]3c2ccncc2)c1 ZINC000016426752 524891172 /nfs/dbraw/zinc/89/11/72/524891172.db2.gz ANYDWTLFGIKHNA-HMILPKGGSA-N 0 0 455.558 5.695 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009046510 524891255 /nfs/dbraw/zinc/89/12/55/524891255.db2.gz CKPXAMREKCCELD-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000001456284 524892032 /nfs/dbraw/zinc/89/20/32/524892032.db2.gz ZYGXZSCGUCWKMF-SSOJOUAXSA-N 0 0 481.614 5.326 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1 ZINC000009492382 524898678 /nfs/dbraw/zinc/89/86/78/524898678.db2.gz MEMXBCPTJVIZFP-UHFFFAOYSA-N 0 0 477.609 5.937 50 30 JKEARN COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1 ZINC000000718075 524900213 /nfs/dbraw/zinc/90/02/13/524900213.db2.gz FCXMYSOIAGWBFT-JWIGPWBQSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1F ZINC000020575740 524913607 /nfs/dbraw/zinc/91/36/07/524913607.db2.gz VOXPPODMXPSHRC-ODLFYWEKSA-N 0 0 462.955 5.335 50 30 JKEARN Cc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c(C)c1 ZINC000020575745 524914116 /nfs/dbraw/zinc/91/41/16/524914116.db2.gz UQBMEFARAPKBQO-NDENLUEZSA-N 0 0 458.992 5.505 50 30 JKEARN Cc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c(C)c1 ZINC000020558973 524914880 /nfs/dbraw/zinc/91/48/80/524914880.db2.gz IPWGGZXEIBSAAJ-OEAKJJBVSA-N 0 0 452.963 5.443 50 30 JKEARN Cc1ccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(C)c(C)c2)cc1 ZINC000013285783 524919089 /nfs/dbraw/zinc/91/90/89/524919089.db2.gz JFZYRDOXXQMSSS-CNPBBGJZSA-N 0 0 492.069 7.444 50 30 JKEARN Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H]([NH+]3CCCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033435836 524919329 /nfs/dbraw/zinc/91/93/29/524919329.db2.gz LCMBUHRRZJSWPW-GZTHZLPJSA-N 0 0 473.705 6.514 50 30 JKEARN Cc1ccc(N2C(=O)[C@@](NC(=O)c3cccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000009330043 524929490 /nfs/dbraw/zinc/92/94/90/524929490.db2.gz JXBAWLBWOISSKN-HSZRJFAPSA-N 0 0 476.520 5.086 50 30 JKEARN Cc1ccc(N2C(=S)N=C(Nc3c(C)cccc3C)[C@]2(C)Cc2ccccc2)cc1Br ZINC000004420656 524933215 /nfs/dbraw/zinc/93/32/15/524933215.db2.gz BEGFBXMCRDSWOC-SANMLTNESA-N 0 0 492.486 6.800 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009375100 524975837 /nfs/dbraw/zinc/97/58/37/524975837.db2.gz REVFUVPDYVJNTK-MMTVBGGISA-N 0 0 495.619 6.129 50 30 JKEARN COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc4cc(OC)ccc4c3)cc2[N+](=O)[O-])cc1 ZINC000015979666 524993076 /nfs/dbraw/zinc/99/30/76/524993076.db2.gz XODKJRGEQYJGJV-QLKAYGNNSA-N 0 0 455.466 6.454 50 30 JKEARN Cc1cc(I)c(O)c(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c1 ZINC000003060376 525011024 /nfs/dbraw/zinc/01/10/24/525011024.db2.gz YDUXIFJAGWQCNG-FSJBWODESA-N 0 0 454.267 5.864 50 30 JKEARN Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2ccc(C)cc2C)c(C)c1 ZINC000003165300 525018814 /nfs/dbraw/zinc/01/88/14/525018814.db2.gz BJSSWXTXWGRXTF-UHFFFAOYSA-N 0 0 496.398 6.039 50 30 JKEARN Cc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c1nc(C)n(CCc1ccccc1)c2=O ZINC000002427314 525041756 /nfs/dbraw/zinc/04/17/56/525041756.db2.gz KGHMRZGBKRLEPM-UXHLAJHPSA-N 0 0 472.552 5.036 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1C ZINC000020394709 525059547 /nfs/dbraw/zinc/05/95/47/525059547.db2.gz CKEUMNCKFKSBTB-MUUNZHRXSA-N 0 0 469.585 6.152 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1Cl ZINC000021722692 525060935 /nfs/dbraw/zinc/06/09/35/525060935.db2.gz YFUYJADRTDBNOV-SANMLTNESA-N 0 0 461.949 5.860 50 30 JKEARN C[C@H]1Oc2ccccc2C=C1C=C1Oc2cc(OCC(=O)c3ccc(Cl)cc3)ccc2C1=O ZINC000002363244 525064457 /nfs/dbraw/zinc/06/44/57/525064457.db2.gz LXLDVBXOWSRYBM-NCQSQGRDSA-N 0 0 458.897 5.925 50 30 JKEARN Cc1ccccc1C(=O)Nc1ccc(OC[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1 ZINC000017135874 525064726 /nfs/dbraw/zinc/06/47/26/525064726.db2.gz UMGWIWWHOGKIPQ-JOCHJYFZSA-N 0 0 478.548 5.437 50 30 JKEARN Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(F)cc1 ZINC000002532240 525066491 /nfs/dbraw/zinc/06/64/91/525066491.db2.gz OOZDATVREVSPHU-DHRITJCHSA-N 0 0 486.366 5.436 50 30 JKEARN C[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000009019658 525071383 /nfs/dbraw/zinc/07/13/83/525071383.db2.gz IMEZFMQJVFMPCR-JKLGJUPNSA-N 0 0 452.377 5.456 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1Cl ZINC000033317844 525078073 /nfs/dbraw/zinc/07/80/73/525078073.db2.gz NIYUAVCNNHCUND-UHFFFAOYSA-N 0 0 463.006 5.204 50 30 JKEARN Cc1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(C)cc3C)c2C#N)c(C)c1 ZINC000002190324 525086889 /nfs/dbraw/zinc/08/68/89/525086889.db2.gz UHIPFXFTOKHSTO-UHFFFAOYSA-N 0 0 496.683 5.710 50 30 JKEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2Cl)C3=O)cc1 ZINC000009420426 525092102 /nfs/dbraw/zinc/09/21/02/525092102.db2.gz VZGISQHDQWIPQF-FBHDLOMBSA-N 0 0 477.321 5.386 50 30 JKEARN Cc1ccccc1CN1C(=O)/C(=N\NC(=S)Nc2ccccc2F)c2cc(Br)ccc21 ZINC000003043055 525131972 /nfs/dbraw/zinc/13/19/72/525131972.db2.gz QZOUWIDFRFWBLD-MEFGMAGPSA-N 0 0 497.393 5.134 50 30 JKEARN Cc1ccccc1CN1C(=O)/C(=N\NC(=S)Nc2ccccc2C)c2cc(Br)ccc21 ZINC000003043038 525133106 /nfs/dbraw/zinc/13/31/06/525133106.db2.gz NWABKXOQADHEPY-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN Cc1ccc(NC(=O)N2CCS[C@]23c2cc(C)ccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036163883 525136986 /nfs/dbraw/zinc/13/69/86/525136986.db2.gz JIJZHUDXYKEQIZ-MHZLTWQESA-N 0 0 468.582 5.156 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)cc1C ZINC000021722196 525148913 /nfs/dbraw/zinc/14/89/13/525148913.db2.gz YXSWYVOGJLOLOI-AREMUKBSSA-N 0 0 455.558 6.745 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3N=C3CCCC(=O)C3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009264150 525149253 /nfs/dbraw/zinc/14/92/53/525149253.db2.gz QVFDVRVHBHUUEI-SANMLTNESA-N 0 0 457.961 6.861 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)c(C)c1 ZINC000021722230 525149295 /nfs/dbraw/zinc/14/92/95/525149295.db2.gz OPMOYJKTPYQZLY-SANMLTNESA-N 0 0 471.626 7.213 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c(Cl)c1 ZINC000021722204 525149386 /nfs/dbraw/zinc/14/93/86/525149386.db2.gz MBUYWXSVTJKTHA-RUZDIDTESA-N 0 0 475.976 7.090 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3N=C3C[C@H](c4ccco4)CC(=O)C3[C@H]2c2ccccc2)cc1 ZINC000009264299 525151804 /nfs/dbraw/zinc/15/18/04/525151804.db2.gz JSDBJYDKJDDPFX-SMSORMJASA-N 0 0 489.575 7.194 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000009354210 525171955 /nfs/dbraw/zinc/17/19/55/525171955.db2.gz FTFXSIQHRNDJJP-MHZLTWQESA-N 0 0 491.547 5.143 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccco2)cc1 ZINC000009424449 525172953 /nfs/dbraw/zinc/17/29/53/525172953.db2.gz YLYSUDXGOUZMLF-VWLOTQADSA-N 0 0 469.493 5.539 50 30 JKEARN COc1ccc([C@@H](CC(=O)c2ccc3ccccc3c2)[C@@H](C#N)c2c(Cl)cccc2Cl)cc1 ZINC000004546617 525173413 /nfs/dbraw/zinc/17/34/13/525173413.db2.gz PFIWTYNMAXZESF-DNQXCXABSA-N 0 0 474.387 7.819 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C1C(=O)CCCC1=N2 ZINC000009856523 525185174 /nfs/dbraw/zinc/18/51/74/525185174.db2.gz AGKOJFVOHKDBAK-NRFANRHFSA-N 0 0 481.419 5.663 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1ccccc1Cl)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850946 525186017 /nfs/dbraw/zinc/18/60/17/525186017.db2.gz NYUWOWSVOAZTLR-QFIPXVFZSA-N 0 0 465.022 6.190 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1c(Cl)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000020850938 525186337 /nfs/dbraw/zinc/18/63/37/525186337.db2.gz TUNOOHWAVQXJPT-QFIPXVFZSA-N 0 0 499.467 6.844 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1ccccc1Cl)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850942 525188051 /nfs/dbraw/zinc/18/80/51/525188051.db2.gz NYUWOWSVOAZTLR-JOCHJYFZSA-N 0 0 465.022 6.190 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850955 525188244 /nfs/dbraw/zinc/18/82/44/525188244.db2.gz ZYPIZVOTJNYSNC-JOCHJYFZSA-N 0 0 475.574 5.445 50 30 JKEARN C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000020648333 525211346 /nfs/dbraw/zinc/21/13/46/525211346.db2.gz ZIQZLVSIQXOILV-QEIBWJMMSA-N 0 0 455.938 5.006 50 30 JKEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1Cl ZINC000000710511 525217378 /nfs/dbraw/zinc/21/73/78/525217378.db2.gz DSLMMZHSMRLMPU-NMLDKSGZSA-N 0 0 488.343 5.406 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1 ZINC000001204039 525218753 /nfs/dbraw/zinc/21/87/53/525218753.db2.gz IOWSXICVWIFAJC-HFJWLAOPSA-N 0 0 496.003 5.670 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414688 525219793 /nfs/dbraw/zinc/21/97/93/525219793.db2.gz JFOHAYZWZIJYMV-AREMUKBSSA-N 0 0 466.537 5.306 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000009331206 525222061 /nfs/dbraw/zinc/22/20/61/525222061.db2.gz AACCBDWOQWHQLN-HSZRJFAPSA-N 0 0 476.916 5.090 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000009270728 525224124 /nfs/dbraw/zinc/22/41/24/525224124.db2.gz QXJVELDPJUWENR-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009370803 525225021 /nfs/dbraw/zinc/22/50/21/525225021.db2.gz QUOVTWTWAWTYSV-JOCHJYFZSA-N 0 0 483.442 5.506 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 ZINC000009861242 525225386 /nfs/dbraw/zinc/22/53/86/525225386.db2.gz HRADSHHKPAGZAD-VWLOTQADSA-N 0 0 450.538 5.359 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)c(OC)c1 ZINC000009015050 525225535 /nfs/dbraw/zinc/22/55/35/525225535.db2.gz DRBIKDIZYLAQAV-JOCHJYFZSA-N 0 0 494.341 5.249 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009042340 525225627 /nfs/dbraw/zinc/22/56/27/525225627.db2.gz UZQNLSRBZYNHID-OAQYLSRUSA-N 0 0 476.579 5.766 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000021722149 525226284 /nfs/dbraw/zinc/22/62/84/525226284.db2.gz BNJUPLSZPTWGJV-RXFWQSSRSA-N 0 0 475.589 5.200 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc(C)cc4C)nn32)cc1 ZINC000020850692 525227229 /nfs/dbraw/zinc/22/72/29/525227229.db2.gz AEBCCHRZNPGMRA-XMMPIXPASA-N 0 0 474.630 5.854 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1OC ZINC000012363616 525228812 /nfs/dbraw/zinc/22/88/12/525228812.db2.gz MNMZCTGBKKZXQH-XRHLQHRESA-N 0 0 458.514 5.217 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1OCc1ccccc1 ZINC000012349786 525229055 /nfs/dbraw/zinc/22/90/55/525229055.db2.gz AUBHBHVCNKYXDE-AFMDSPMNSA-N 0 0 484.581 5.343 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009109689 525229232 /nfs/dbraw/zinc/22/92/32/525229232.db2.gz YABRKLOEPOBOBE-PZGXJGMVSA-N 0 0 452.554 5.924 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000021722433 525229325 /nfs/dbraw/zinc/22/93/25/525229325.db2.gz HLZQMRKTCBLBOV-UZTOHYMASA-N 0 0 456.542 5.845 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC ZINC000009559954 525229501 /nfs/dbraw/zinc/22/95/01/525229501.db2.gz WGXJLNCYBRTXNW-REWPJTCUSA-N 0 0 469.537 5.500 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(F)c2)cc1OC ZINC000000648482 525230126 /nfs/dbraw/zinc/23/01/26/525230126.db2.gz ZPYJLMNAURGBIH-DCFHFQCYSA-N 0 0 493.575 5.404 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC)cc1OC ZINC000000709677 525230198 /nfs/dbraw/zinc/23/01/98/525230198.db2.gz FXENSCIJOFHWHY-XDBZFTIUSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000009427606 525230229 /nfs/dbraw/zinc/23/02/29/525230229.db2.gz KRFZFSDNGSZDHG-KCWXNJEJSA-N 0 0 482.555 6.145 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)(C)C)cc2)cc1 ZINC000009273072 525230255 /nfs/dbraw/zinc/23/02/55/525230255.db2.gz LSKPQTZHCHDYGX-LGGPFLRQSA-N 0 0 452.598 6.972 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000000861398 525230298 /nfs/dbraw/zinc/23/02/98/525230298.db2.gz WGDSMXVQUOJQML-RXFWQSSRSA-N 0 0 490.556 5.164 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2sccc2C)cc1 ZINC000016265968 525230331 /nfs/dbraw/zinc/23/03/31/525230331.db2.gz XLKUEBKIOXSQHT-AFMDSPMNSA-N 0 0 485.609 5.460 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000013080655 525230766 /nfs/dbraw/zinc/23/07/66/525230766.db2.gz IKHZBQHHVRUWJX-QHCPKHFHSA-N 0 0 479.964 5.799 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OC)cc2OC)cc1 ZINC000000666728 525230556 /nfs/dbraw/zinc/23/05/56/525230556.db2.gz RMGPISMGZDWPCV-UZTOHYMASA-N 0 0 491.584 5.026 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccnc2)cc1OC ZINC000009423179 525230752 /nfs/dbraw/zinc/23/07/52/525230752.db2.gz JEZRWFOMBLHUHV-KMRXNPHXSA-N 0 0 492.579 5.551 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000009215594 525231192 /nfs/dbraw/zinc/23/11/92/525231192.db2.gz CUIQSYULMXNJDN-JRPXNJEYSA-N 0 0 498.579 5.633 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000000861119 525231352 /nfs/dbraw/zinc/23/13/52/525231352.db2.gz KXOFSJXBEJOGMY-PPHZAIPVSA-N 0 0 455.514 5.891 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000000909276 525231543 /nfs/dbraw/zinc/23/15/43/525231543.db2.gz ALRWVJBHLDSTHQ-KDYSTLNUSA-N 0 0 474.601 5.074 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000000685663 525231555 /nfs/dbraw/zinc/23/15/55/525231555.db2.gz SJZPTPZOLUIATD-QLXKLKPCSA-N 0 0 475.932 6.236 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC(C)C)[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000009434534 525231566 /nfs/dbraw/zinc/23/15/66/525231566.db2.gz DTLPAZMSUHXOIQ-UGDMGKLASA-N 0 0 498.598 6.781 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000000801145 525231607 /nfs/dbraw/zinc/23/16/07/525231607.db2.gz LQWQHTYRTRCYGG-KMRXNPHXSA-N 0 0 489.587 6.072 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 ZINC000000709611 525231683 /nfs/dbraw/zinc/23/16/83/525231683.db2.gz OJMWFVLFGLBCOF-SOKVYYICSA-N 0 0 472.541 5.398 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3ccccc3OC)C2)cc1 ZINC000010035369 525233201 /nfs/dbraw/zinc/23/32/01/525233201.db2.gz RXFXFJYCOYHXQV-XRHLQHRESA-N 0 0 451.526 5.469 50 30 JKEARN C[C@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc43)OC(=O)[C@@]21C(=O)/C=C/c1ccccc1 ZINC000009209492 525233971 /nfs/dbraw/zinc/23/39/71/525233971.db2.gz DRACRFARLBOXGF-JUABKGMWSA-N 0 0 458.513 6.014 50 30 JKEARN Cc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000021355911 525251997 /nfs/dbraw/zinc/25/19/97/525251997.db2.gz YICYIGIBVDMSSG-VWLOTQADSA-N 0 0 457.599 6.905 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000044858980 525255000 /nfs/dbraw/zinc/25/50/00/525255000.db2.gz UQHGCLKKVIPDLW-QHCPKHFHSA-N 0 0 471.517 5.010 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2/CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)c(Cl)c1 ZINC000033096905 525264119 /nfs/dbraw/zinc/26/41/19/525264119.db2.gz WOQVFWWPRZDGMV-KRUMMXJUSA-N 0 0 494.060 6.788 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2/c3cc(Br)ccc3N(Cc3ccccc3)C2=O)cc1C ZINC000003044187 525264295 /nfs/dbraw/zinc/26/42/95/525264295.db2.gz SFCWGGPMGWDGTJ-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN Cc1ccccc1NC1=C(C(=O)c2cccs2)[C@@H](c2ccccc2)N(c2ccccc2)C1=O ZINC000003624757 525265952 /nfs/dbraw/zinc/26/59/52/525265952.db2.gz JCNNPDLXLCBLCT-AREMUKBSSA-N 0 0 450.563 6.394 50 30 JKEARN Cc1ccc(NC2=C(C(NC(=O)c3ccncc3)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C2)cc1 ZINC000008739233 525266630 /nfs/dbraw/zinc/26/66/30/525266630.db2.gz DSZKXUMMSMYYOM-UHFFFAOYSA-N 0 0 499.455 5.739 50 30 JKEARN Cc1ccccc1NC(=S)N/N=C1\C(=O)N(Cc2ccccc2F)c2ccc(Br)cc21 ZINC000003044068 525267469 /nfs/dbraw/zinc/26/74/69/525267469.db2.gz GHSRCQPCWPRGRI-MEFGMAGPSA-N 0 0 497.393 5.134 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1OC ZINC000014985963 525272247 /nfs/dbraw/zinc/27/22/47/525272247.db2.gz UABNNDYJUIQZQZ-VJGNERBWSA-N 0 0 495.966 5.641 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5ccc(C)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002403054 525279022 /nfs/dbraw/zinc/27/90/22/525279022.db2.gz PLIJTFIIBZUCAG-QFIPXVFZSA-N 0 0 466.541 5.276 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5cccs5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002418119 525279540 /nfs/dbraw/zinc/27/95/40/525279540.db2.gz MNUXYGRNEVUYMT-IBGZPJMESA-N 0 0 458.543 5.029 50 30 JKEARN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc([N+](=O)[O-])cc3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020556889 525279607 /nfs/dbraw/zinc/27/96/07/525279607.db2.gz QHUMQBGNKMQSFQ-NRFANRHFSA-N 0 0 474.517 5.203 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5ccc(F)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009215745 525279761 /nfs/dbraw/zinc/27/97/61/525279761.db2.gz YYYLIQYSGCRTEU-NRFANRHFSA-N 0 0 470.504 5.107 50 30 JKEARN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000018197184 525280938 /nfs/dbraw/zinc/28/09/38/525280938.db2.gz SVWNQPLCZFYTFR-MUUNZHRXSA-N 0 0 471.553 5.856 50 30 JKEARN CSC(=NC(=O)c1c(Cl)cccc1Cl)NCCSCc1c(Cl)cccc1Cl ZINC000008618034 525286393 /nfs/dbraw/zinc/28/63/93/525286393.db2.gz ZIVQJVLROMMGJN-UHFFFAOYSA-N 0 0 482.285 6.682 50 30 JKEARN Cc1cc([O-])c(C[NH+]2CCCCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020647305 525314000 /nfs/dbraw/zinc/31/40/00/525314000.db2.gz DIGOJYZLPPANQL-MTJSOVHGSA-N 0 0 468.347 5.811 50 30 JKEARN Cc1cc([O-])c(C[N@H+]2CCC[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020650657 525315245 /nfs/dbraw/zinc/31/52/45/525315245.db2.gz OBTKYTYNXPLKMO-YTWQSXOVSA-N 0 0 482.374 6.057 50 30 JKEARN Cc1ccc(Nc2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000003339884 525329266 /nfs/dbraw/zinc/32/92/66/525329266.db2.gz HNGOPKVQBBUAPM-QFIPXVFZSA-N 0 0 462.962 5.682 50 30 JKEARN Cc1cc(OCC(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)c(C(C)C)cc1Cl ZINC000015279993 525368288 /nfs/dbraw/zinc/36/82/88/525368288.db2.gz CAEIPFLDMWKKDE-UHFFFAOYSA-N 0 0 452.938 5.445 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000009272197 525368857 /nfs/dbraw/zinc/36/88/57/525368857.db2.gz MZPNJSQCPBKKPJ-VWLOTQADSA-N 0 0 474.532 5.342 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009353601 525369790 /nfs/dbraw/zinc/36/97/90/525369790.db2.gz IZDQDOPUGMLFHE-RUZDIDTESA-N 0 0 490.987 5.857 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000009020021 525376392 /nfs/dbraw/zinc/37/63/92/525376392.db2.gz GRKTZGJJWPTPPP-NDEPHWFRSA-N 0 0 490.559 5.748 50 30 JKEARN COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000009015434 525382011 /nfs/dbraw/zinc/38/20/11/525382011.db2.gz GMIGTVLVWSCDQC-FIUWIIBXSA-N 0 0 455.510 5.195 50 30 biogenic JKEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000019867225 525384560 /nfs/dbraw/zinc/38/45/60/525384560.db2.gz VHLSHOHKYXNTAS-IBVKSMDESA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Cl ZINC000001075227 525384613 /nfs/dbraw/zinc/38/46/13/525384613.db2.gz ZKQVCXVBDTYCEA-DCFHFQCYSA-N 0 0 492.015 6.196 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000009272095 525386723 /nfs/dbraw/zinc/38/67/23/525386723.db2.gz NGNWWKNVNQPZSH-QFIPXVFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009370783 525387388 /nfs/dbraw/zinc/38/73/88/525387388.db2.gz DFZLQTUEBVNPIV-QHCPKHFHSA-N 0 0 463.917 5.449 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 ZINC000009380045 525387558 /nfs/dbraw/zinc/38/75/58/525387558.db2.gz YCLPZLXVKZNRPI-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151404 525388889 /nfs/dbraw/zinc/38/88/89/525388889.db2.gz HRAWSRFCXDCNJP-RUZDIDTESA-N 0 0 484.983 6.013 50 30 JKEARN Cc1ccc(OCC(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2C2CCCCC2)cc1 ZINC000008387643 525393078 /nfs/dbraw/zinc/39/30/78/525393078.db2.gz SNOHROHNAHYULG-UHFFFAOYSA-N 0 0 489.619 7.525 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009281324 525394107 /nfs/dbraw/zinc/39/41/07/525394107.db2.gz DSNXBFFWWZYSJQ-JRPXNJEYSA-N 0 0 498.579 5.633 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1OC ZINC000020850731 525394243 /nfs/dbraw/zinc/39/42/43/525394243.db2.gz RDHZSPSIJGYRCA-QHCPKHFHSA-N 0 0 494.592 5.385 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1OCc1ccccc1 ZINC000012349781 525394300 /nfs/dbraw/zinc/39/43/00/525394300.db2.gz AUBHBHVCNKYXDE-BCHFMIIMSA-N 0 0 484.581 5.343 50 30 JKEARN COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 ZINC000010075316 525394529 /nfs/dbraw/zinc/39/45/29/525394529.db2.gz IZFNPODHYWCNLN-CRYYWNKWSA-N 0 0 456.517 5.901 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2C)cc1 ZINC000021722883 525394547 /nfs/dbraw/zinc/39/45/47/525394547.db2.gz PSTYGNJMEYYHTE-NDEPHWFRSA-N 0 0 481.596 6.852 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009428446 525394602 /nfs/dbraw/zinc/39/46/02/525394602.db2.gz YABRKLOEPOBOBE-ZTOMLWHTSA-N 0 0 452.554 5.924 50 30 JKEARN COc1ccc([C@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000008791784 525395873 /nfs/dbraw/zinc/39/58/73/525395873.db2.gz FXMZZZYDOILILP-HXUWFJFHSA-N 0 0 475.585 5.361 50 30 biogenic JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccc2Cl)OCO4)cc1OC ZINC000018199982 525398025 /nfs/dbraw/zinc/39/80/25/525398025.db2.gz IFQHUJMDGIMFNA-JWIGPWBQSA-N 0 0 489.955 6.044 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Br)s2)cc1 ZINC000000672590 525398430 /nfs/dbraw/zinc/39/84/30/525398430.db2.gz QEGDCNLTYXOKIF-OYLFLEFRSA-N 0 0 481.415 6.499 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccc2Cl)OCO4)cc1OC ZINC000018199985 525398555 /nfs/dbraw/zinc/39/85/55/525398555.db2.gz IFQHUJMDGIMFNA-CHAGWJKLSA-N 0 0 489.955 6.044 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000000856598 525398588 /nfs/dbraw/zinc/39/85/88/525398588.db2.gz KTWFTMYZABQFJW-WRHNGFHOSA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000009427605 525398635 /nfs/dbraw/zinc/39/86/35/525398635.db2.gz KRFZFSDNGSZDHG-ONOMSOESSA-N 0 0 482.555 6.145 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)ccc2F)cc1 ZINC000016426583 525398649 /nfs/dbraw/zinc/39/86/49/525398649.db2.gz PJGQWASYXLLCFD-DXPJPUQTSA-N 0 0 493.376 6.576 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@H]3c3cccc(F)c3)C2)cc1 ZINC000009273065 525398661 /nfs/dbraw/zinc/39/86/61/525398661.db2.gz QSENQZLEFIHMDS-PBBNMVCDSA-N 0 0 482.555 6.145 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3ccccc3)C2)cc1OC ZINC000009546513 525400069 /nfs/dbraw/zinc/40/00/69/525400069.db2.gz MXYOQEIQLIQKRY-XHCCPWGMSA-N 0 0 451.526 5.469 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3ccccc3C)C2)cc1OC ZINC000009546518 525400160 /nfs/dbraw/zinc/40/01/60/525400160.db2.gz NXTNRTFJWFGPKK-GDJIYFAZSA-N 0 0 465.553 5.778 50 30 JKEARN C[C@@H]1C[C@H](NC(=O)NCCCCCCNC(=O)N[C@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 ZINC000082065905 525417575 /nfs/dbraw/zinc/41/75/75/525417575.db2.gz RSXICVZWVHYNBS-CZYKHXBRSA-N 0 0 450.712 5.984 50 30 JKEARN COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009334009 525430749 /nfs/dbraw/zinc/43/07/49/525430749.db2.gz UJLCGXRMEWAUGK-MUUNZHRXSA-N 0 0 482.580 6.157 50 30 JKEARN Cc1ccccc1[C@H]1CC(=O)N(c2nnc(SCc3ccccc3Cl)s2)C2=C1C(=O)CCC2 ZINC000001445836 525433026 /nfs/dbraw/zinc/43/30/26/525433026.db2.gz IGMCCZALCNFLJU-GOSISDBHSA-N 0 0 496.057 6.320 50 30 JKEARN Cc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000010013615 525434165 /nfs/dbraw/zinc/43/41/65/525434165.db2.gz DPQYHQDHCGLYSE-KMRXNPHXSA-N 0 0 466.556 6.134 50 30 JKEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000028052184 525438447 /nfs/dbraw/zinc/43/84/47/525438447.db2.gz KAYOOQJODQPDJX-HJPURHCSSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5cccs5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002418118 525440402 /nfs/dbraw/zinc/44/04/02/525440402.db2.gz MNUXYGRNEVUYMT-LJQANCHMSA-N 0 0 458.543 5.029 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5Cl)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013770672 525440626 /nfs/dbraw/zinc/44/06/26/525440626.db2.gz TUCSTWBJZDJSTB-OAQYLSRUSA-N 0 0 486.959 5.621 50 30 JKEARN COc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)cc1OCc1ccccc1 ZINC000012349630 525442163 /nfs/dbraw/zinc/44/21/63/525442163.db2.gz QGUOICHDBYBNHE-NDEPHWFRSA-N 0 0 483.564 6.204 50 30 JKEARN Cc1ccc(OP(=O)(NN=C(C(=O)c2ccccc2)c2ccccc2)Oc2ccc(C)cc2)cc1 ZINC000003165996 525453846 /nfs/dbraw/zinc/45/38/46/525453846.db2.gz OWVGIMMYTNDXHE-OHYPFYFLSA-N 0 0 484.492 6.746 50 30 JKEARN Cc1cccn2c(=O)c(/C=N/Cc3ccccc3Cl)c(NCc3ccccc3Cl)nc12 ZINC000016734046 525457855 /nfs/dbraw/zinc/45/78/55/525457855.db2.gz XDLFPDVYPZEGJF-JFLMPSFJSA-N 0 0 451.357 5.541 50 30 JKEARN Cc1ccc(S(=O)(=O)N=C(Nc2cc(C(C)C)c(O)c(C(C)C)c2)c2ccccc2)cc1 ZINC000006154202 525484467 /nfs/dbraw/zinc/48/44/67/525484467.db2.gz FFMGQCKACWDMIK-UHFFFAOYSA-N 0 0 450.604 6.195 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000009288723 525501078 /nfs/dbraw/zinc/50/10/78/525501078.db2.gz BQNHKQBKSGHMEW-VGOFRKELSA-N 0 0 496.369 6.088 50 30 JKEARN Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCc1nc2ccccc2c(=O)n1CC#N ZINC000009441533 525509320 /nfs/dbraw/zinc/50/93/20/525509320.db2.gz ROAMMNGWGNSKBI-UHFFFAOYSA-N 0 0 494.938 5.454 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1 ZINC000004210695 525513515 /nfs/dbraw/zinc/51/35/15/525513515.db2.gz ILGMZXYXLKKDAY-AFUMVMLFSA-N 0 0 484.986 5.395 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C\c2cn(Cc3c(F)cccc3Cl)nc2-c2ccccc2)cc1 ZINC000033348194 525516291 /nfs/dbraw/zinc/51/62/91/525516291.db2.gz RWNRRXQATIVVAZ-VYYCAZPPSA-N 0 0 482.968 5.012 50 30 JKEARN Cc1c(CN=Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000016249804 525519060 /nfs/dbraw/zinc/51/90/60/525519060.db2.gz QKHQIDGPVQORHF-LODFRUGASA-N 0 0 498.282 7.446 50 30 JKEARN Cc1c(/N=C/c2ccc(OC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000016790777 525521948 /nfs/dbraw/zinc/52/19/48/525521948.db2.gz RRUOEBLHZFRHBJ-RSHUTINSSA-N 0 0 498.410 5.732 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@@H](C)c3ccccc3)N(c3ccc(F)cc3)C1=O)S2 ZINC000004106368 525546999 /nfs/dbraw/zinc/54/69/99/525546999.db2.gz ZRAPDXPZQMVBGG-HYYKIUDFSA-N 0 0 491.613 6.443 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(c3cccc(C)c3)C1=O)S2 ZINC000004105925 525547168 /nfs/dbraw/zinc/54/71/68/525547168.db2.gz QCBCHVRVOUKILQ-SCMILFJUSA-N 0 0 473.623 6.491 50 30 JKEARN Cc1cc2c(cc1C)N[C@@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@@H](c3ccc(F)cc3)CC1=O)N2 ZINC000016426311 525591794 /nfs/dbraw/zinc/59/17/94/525591794.db2.gz ZSXYXCDBJSUIET-CLYVBNDRSA-N 0 0 457.505 6.330 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C1=O)cn2C ZINC000009422255 525599522 /nfs/dbraw/zinc/59/95/22/525599522.db2.gz ZYIHTEHFLKOHNV-BHGWPJFGSA-N 0 0 495.940 5.224 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C1=O)cn2C ZINC000008993242 525599909 /nfs/dbraw/zinc/59/99/09/525599909.db2.gz VHWTXYQSKDAFOQ-BHGWPJFGSA-N 0 0 459.885 5.676 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccccc4F)c3C)C1=O)cn2C ZINC000009422688 525600508 /nfs/dbraw/zinc/60/05/08/525600508.db2.gz MPEVTKQLNNRKLF-WYMPLXKRSA-N 0 0 457.457 5.470 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C1=O)cn2C ZINC000009422314 525600703 /nfs/dbraw/zinc/60/07/03/525600703.db2.gz YXTGIEVWXXZQBC-YCPBAFNGSA-N 0 0 480.347 6.689 50 30 JKEARN Cc1ccc(S(=O)(=O)Nc2ccccc2NC=CC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000009113601 525618467 /nfs/dbraw/zinc/61/84/67/525618467.db2.gz VDHOKBOUBDTBKL-OUKQBFOZSA-N 0 0 461.370 5.911 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Br)cc2)C3=O)cc1 ZINC000009530644 525625456 /nfs/dbraw/zinc/62/54/56/525625456.db2.gz DZOMSGCZGVDJCL-MTJSOVHGSA-N 0 0 471.328 5.141 50 30 JKEARN Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3C2=O)cc1 ZINC000008439120 525643082 /nfs/dbraw/zinc/64/30/82/525643082.db2.gz TUHXGJWEEZTQPM-NJNXFGOHSA-N 0 0 453.972 5.699 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccccc2C)N(c2ccccc2C)C1=O ZINC000008396178 525650634 /nfs/dbraw/zinc/65/06/34/525650634.db2.gz QLKJMAMIGOIFPU-VJJXQLHZSA-N 0 0 464.590 7.274 50 30 JKEARN Cc1c(C(=O)Nc2cc(C)cc(C)c2)sc2nc(SCC#N)n(CCc3ccccc3)c(=O)c12 ZINC000009775477 525651414 /nfs/dbraw/zinc/65/14/14/525651414.db2.gz PLUMTEJPHDXAAF-UHFFFAOYSA-N 0 0 488.638 5.494 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000009349733 525668851 /nfs/dbraw/zinc/66/88/51/525668851.db2.gz HQDFAVYWOPXCIP-MYYSRTQBSA-N 0 0 498.560 5.411 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009271528 525669752 /nfs/dbraw/zinc/66/97/52/525669752.db2.gz JTMXXNNZMFDGAQ-XMMPIXPASA-N 0 0 498.604 6.385 50 30 JKEARN COc1ccc2nc(N3C(=O)C(=O)C(=C(O)C=Cc4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000016736928 525669884 /nfs/dbraw/zinc/66/98/84/525669884.db2.gz LMGWPAOMKJKMSX-IGQYLQMFSA-N 0 0 498.560 5.496 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000009349735 525671357 /nfs/dbraw/zinc/67/13/57/525671357.db2.gz HQDFAVYWOPXCIP-OYLFLEFRSA-N 0 0 498.560 5.411 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000004133497 525675607 /nfs/dbraw/zinc/67/56/07/525675607.db2.gz BJRVQZZLZBNBLX-JOCHJYFZSA-N 0 0 480.406 5.395 50 30 JKEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc43)o2)c1C#N ZINC000014242618 525680246 /nfs/dbraw/zinc/68/02/46/525680246.db2.gz WIDZVYTXXMTXLJ-UHFFFAOYSA-N 0 0 474.590 5.744 50 30 JKEARN COc1ccc2o/c(=N\c3sc4c(c3C#N)CCCC4)c(C(=O)Nc3ccccc3F)cc2c1 ZINC000027520956 525681182 /nfs/dbraw/zinc/68/11/82/525681182.db2.gz VPYCPLBGBZUZFA-JVCXMKTPSA-N 0 0 473.529 5.877 50 30 JKEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)COC(=O)c2csc(-c3ccsc3)n2)c1C#N ZINC000040011905 525685858 /nfs/dbraw/zinc/68/58/58/525685858.db2.gz LECDYLHEFSEIHK-UHFFFAOYSA-N 0 0 476.583 5.005 50 30 JKEARN Cc1c(C2=CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2ccccc2n1Cc1ccc(F)cc1 ZINC000035406011 525688329 /nfs/dbraw/zinc/68/83/29/525688329.db2.gz GJCQDQPDPGEVJY-UHFFFAOYSA-N 0 0 485.584 5.487 50 30 JKEARN Cc1c(CCC#N)n2ccccc2c1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000003241736 525696762 /nfs/dbraw/zinc/69/67/62/525696762.db2.gz KHDWRSAJGIGHHO-UHFFFAOYSA-N 0 0 484.021 5.153 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009333758 525698038 /nfs/dbraw/zinc/69/80/38/525698038.db2.gz LEXXHTNOLZXXCX-JOCHJYFZSA-N 0 0 458.514 5.835 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009271389 525698672 /nfs/dbraw/zinc/69/86/72/525698672.db2.gz IXJADCHFCOMILK-HSZRJFAPSA-N 0 0 472.566 6.412 50 30 JKEARN COc1cccc(-c2cc(/C(C)=N\OCc3ccccc3)c(C)n2-c2ccc(OC)c(OC)c2)c1 ZINC000035843419 525699032 /nfs/dbraw/zinc/69/90/32/525699032.db2.gz GMSDXAPFNBHULU-COEJQBHMSA-N 0 0 470.569 6.419 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000009044068 525699133 /nfs/dbraw/zinc/69/91/33/525699133.db2.gz XMOYKXRISSLFKP-QFIPXVFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000009358411 525699302 /nfs/dbraw/zinc/69/93/02/525699302.db2.gz USPKPWHNXGSUBC-GKVSMKOHSA-N 0 0 496.588 6.019 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)nc2c(C)c1 ZINC000009413372 525699785 /nfs/dbraw/zinc/69/97/85/525699785.db2.gz GSMQGGHHKSHJQW-GYCJOSAFSA-N 0 0 497.576 5.414 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000009358407 525699823 /nfs/dbraw/zinc/69/98/23/525699823.db2.gz USPKPWHNXGSUBC-SSOJOUAXSA-N 0 0 496.588 6.019 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009301932 525699965 /nfs/dbraw/zinc/69/99/65/525699965.db2.gz UPWOJKHFXBYQFB-FQEVSTJZSA-N 0 0 464.543 5.897 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000009122899 525700169 /nfs/dbraw/zinc/70/01/69/525700169.db2.gz HUEMLMOFPMQMBX-QFIPXVFZSA-N 0 0 492.959 6.489 50 30 JKEARN Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Oc3ccc(C)cc3C)n2)cc1 ZINC000012250894 525713535 /nfs/dbraw/zinc/71/35/35/525713535.db2.gz JUYVAHJTKVUDMC-UHFFFAOYSA-N 0 0 454.551 6.503 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S[C@@H](C)C(=O)Nc3c(C)cccc3C)n2)cc1 ZINC000006246110 525714510 /nfs/dbraw/zinc/71/45/10/525714510.db2.gz OLIWCWKDZNASKE-QFIPXVFZSA-N 0 0 477.633 7.332 50 30 JKEARN Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4C)N(c4ccccc4C)C3=O)o2)cc1Cl ZINC000015015719 525742234 /nfs/dbraw/zinc/74/22/34/525742234.db2.gz KIBBZZPHVLXDPG-XMVKSMNGSA-N 0 0 499.035 8.334 50 30 JKEARN Cc1ccc(-c2ccc(/C=N/N=C3/NC(=O)[C@@H](Cc4cccc(C(F)(F)F)c4)S3)o2)cc1 ZINC000006142423 525742770 /nfs/dbraw/zinc/74/27/70/525742770.db2.gz XDFJIOJMWNITIB-SPIWIXLJSA-N 0 0 457.477 5.438 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCc3ccc(C)c(C)c3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025145907 525749596 /nfs/dbraw/zinc/74/95/96/525749596.db2.gz NHZOWDBWISWDMD-UHFFFAOYSA-N 0 0 475.636 6.693 50 30 JKEARN Cc1c(Cl)cccc1/N=C/c1ccc(OC(=O)/C=C/c2ccc(Br)cc2)cc1 ZINC000003081526 525750349 /nfs/dbraw/zinc/75/03/49/525750349.db2.gz RBBPVZPTCKLAKN-FVLXIJBLSA-N 0 0 454.751 6.780 50 30 JKEARN Cc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)sc3n2)cc1 ZINC000013574802 525754765 /nfs/dbraw/zinc/75/47/65/525754765.db2.gz WKHBXIYLERWDAL-NTCAYCPXSA-N 0 0 495.629 7.064 50 30 JKEARN COc1cccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)c1OC ZINC000033457349 525759760 /nfs/dbraw/zinc/75/97/60/525759760.db2.gz HLGOUVWBCJVZCV-QGOAFFKASA-N 0 0 475.497 5.294 50 30 JKEARN COc1cccc(/C=C/C(=O)c2c(C)nc3ccc(Br)cc3c2-c2ccccc2)c1 ZINC000009044783 525763713 /nfs/dbraw/zinc/76/37/13/525763713.db2.gz YQTQYHBGIZAZTR-SDNWHVSQSA-N 0 0 458.355 6.877 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c1OC ZINC000011869423 525768283 /nfs/dbraw/zinc/76/82/83/525768283.db2.gz JEPSTJDLYMTIQV-IWIPYMOSSA-N 0 0 458.510 5.837 50 30 JKEARN COc1cccc(CN=Nc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)c(OC)c3)n2)c1O ZINC000016671471 525772907 /nfs/dbraw/zinc/77/29/07/525772907.db2.gz ZPHWSEXBXCFBBT-LQKURTRISA-N 0 0 470.529 5.296 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)c1O ZINC000022571039 525774345 /nfs/dbraw/zinc/77/43/45/525774345.db2.gz RMNGJXCIEGDQLO-GBYSFBBLSA-N 0 0 462.615 6.616 50 30 JKEARN COc1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc(OC)c4O)cc3)cc2)c1O ZINC000018179282 525774838 /nfs/dbraw/zinc/77/48/38/525774838.db2.gz QXZBYWPENYXNCR-YAGSLNJISA-N 0 0 468.509 6.409 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(N(C)C)cc2)CC[C@H](C)C3)c1OC ZINC000004108820 525774885 /nfs/dbraw/zinc/77/48/85/525774885.db2.gz BHNZDKHEZHSSFV-SSGLAOATSA-N 0 0 477.630 5.959 50 30 JKEARN Cc1c(Cl)cccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(OCc3ccc(F)cc3)cc21 ZINC000020727793 525777940 /nfs/dbraw/zinc/77/79/40/525777940.db2.gz MJSVBWMPSSJREW-JJKYIXSRSA-N 0 0 498.023 6.618 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OC)c(COc3ccccc3)c2)c1 ZINC000020606407 525783030 /nfs/dbraw/zinc/78/30/30/525783030.db2.gz GNJQUSCHCDGNGC-AREMUKBSSA-N 0 0 485.536 5.024 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccco2)c1 ZINC000009413264 525784174 /nfs/dbraw/zinc/78/41/74/525784174.db2.gz OXAQAWPZVJUDKO-NRFANRHFSA-N 0 0 460.511 5.298 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013604 525787996 /nfs/dbraw/zinc/78/79/96/525787996.db2.gz FICZIVAXORJARZ-RBISFHTESA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 ZINC000009600938 525788115 /nfs/dbraw/zinc/78/81/15/525788115.db2.gz XHAWPWKLQFZLOS-UZTOHYMASA-N 0 0 489.593 5.633 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013610 525788199 /nfs/dbraw/zinc/78/81/99/525788199.db2.gz ZMYAAPKPFHHGLI-LYZGTLIUSA-N 0 0 484.546 6.274 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013596 525788489 /nfs/dbraw/zinc/78/84/89/525788489.db2.gz NXVCENMSPRGOID-RBISFHTESA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009464839 525789375 /nfs/dbraw/zinc/78/93/75/525789375.db2.gz RQEXLGPJJNYXEQ-XMMPIXPASA-N 0 0 498.560 5.467 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009507329 525789451 /nfs/dbraw/zinc/78/94/51/525789451.db2.gz CYZUHYVCOBZQQF-HHHXNRCGSA-N 0 0 494.547 5.649 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009313094 525790054 /nfs/dbraw/zinc/79/00/54/525790054.db2.gz BLMDKLPFQSOYSU-NIYFSFCBSA-N 0 0 453.538 5.139 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)o1 ZINC000016392974 525790362 /nfs/dbraw/zinc/79/03/62/525790362.db2.gz TZHVCRHBFMAKOI-YUDQIZAISA-N 0 0 496.607 5.759 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000008855002 525790433 /nfs/dbraw/zinc/79/04/33/525790433.db2.gz BSWDXTJXDLVLPI-WOGXIUBCSA-N 0 0 469.628 5.202 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009308783 525791071 /nfs/dbraw/zinc/79/10/71/525791071.db2.gz QGCCZFACCRCTLP-HHHXNRCGSA-N 0 0 494.547 5.649 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009437303 525791109 /nfs/dbraw/zinc/79/11/09/525791109.db2.gz MWMDJFFFGQZNAY-RUZDIDTESA-N 0 0 456.542 5.203 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccccn2)cc1 ZINC000009483129 525792041 /nfs/dbraw/zinc/79/20/41/525792041.db2.gz MTIDGDIMCYYRJI-GDLZYMKVSA-N 0 0 480.612 5.323 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1 ZINC000009804795 525792152 /nfs/dbraw/zinc/79/21/52/525792152.db2.gz IAEHHTVHBGGCQC-JMQGSBJISA-N 0 0 482.967 6.734 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccco2)cc1 ZINC000009483126 525792736 /nfs/dbraw/zinc/79/27/36/525792736.db2.gz ANAYDAWJHLMMJV-MUUNZHRXSA-N 0 0 469.585 5.521 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cc(C)ccc4C)nn32)cc1 ZINC000020850438 525792875 /nfs/dbraw/zinc/79/28/75/525792875.db2.gz IHUCWQZDPWPJMS-XMMPIXPASA-N 0 0 458.631 6.154 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)c4ccccc4)[C@@H]3c3ccccc3)C2)cc1 ZINC000009088184 525793601 /nfs/dbraw/zinc/79/36/01/525793601.db2.gz HOONQMAPLUALQI-XYFQYJLHSA-N 0 0 484.599 7.209 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc(F)cc4Cl)nn32)cc1 ZINC000020850265 525793617 /nfs/dbraw/zinc/79/36/17/525793617.db2.gz VFHKWOWGIYLSJW-JOCHJYFZSA-N 0 0 483.012 6.329 50 30 JKEARN Cc1ccsc1/C=C/C1=Cc2c(C#N)c(NC(=O)CSc3nncn3C)sc2C(C)(C)C1 ZINC000008899051 525815784 /nfs/dbraw/zinc/81/57/84/525815784.db2.gz RTKCAHYLIIPURS-AATRIKPKSA-N 0 0 481.672 5.627 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccc(C(C)C)cc3)sc2NC(=O)Cc2ccccc2)cc1 ZINC000016806594 525816102 /nfs/dbraw/zinc/81/61/02/525816102.db2.gz DNQDCQNNZDSLLA-RDRPBHBLSA-N 0 0 468.626 6.869 50 30 JKEARN Cc1ccsc1/C=C/C1=Cc2c(C#N)c(NC(=O)CSc3nc(N)n[nH]3)sc2C(C)(C)C1 ZINC000008670525 525817026 /nfs/dbraw/zinc/81/70/26/525817026.db2.gz DYRANOVEYJCRQD-SNAWJCMRSA-N 0 0 482.660 5.199 50 30 aggregator JKEARN Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2-c2ccccc2)cc1 ZINC000006246585 525858122 /nfs/dbraw/zinc/85/81/22/525858122.db2.gz SBEQSGWTRZACEL-UHFFFAOYSA-N 0 0 485.638 5.786 50 30 JKEARN Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1[N+](=O)[O-] ZINC000000861526 525860961 /nfs/dbraw/zinc/86/09/61/525860961.db2.gz ZIPJUSUJBLFLKU-DWXRJYCRSA-N 0 0 459.933 6.536 50 30 JKEARN Cc1ccsc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CC(C)(C)C2 ZINC000012463222 525872460 /nfs/dbraw/zinc/87/24/60/525872460.db2.gz SHEFNTZMJXUJOX-GOSISDBHSA-N 0 0 478.683 6.812 50 30 JKEARN Cc1ccsc1[C@@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000015931431 525873361 /nfs/dbraw/zinc/87/33/61/525873361.db2.gz SKSDTIQMKLXXGO-HXUWFJFHSA-N 0 0 486.435 5.457 50 30 JKEARN Cc1ccc(-n2c(-c3ccccc3)cc(C3C(=O)CC(C)(C)CC3=O)c2-c2ccccc2)c(C)c1 ZINC000009433868 525892943 /nfs/dbraw/zinc/89/29/43/525892943.db2.gz XABAUHFCDFVSHB-UHFFFAOYSA-N 0 0 461.605 8.086 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2ccc(Cl)cc2)cc1Cl ZINC000002640251 525899814 /nfs/dbraw/zinc/89/98/14/525899814.db2.gz RDIIEOBRDFEQGI-QHCPKHFHSA-N 0 0 488.444 5.696 50 30 JKEARN Cc1c2cc(Br)ccc2oc1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000003284594 525939654 /nfs/dbraw/zinc/93/96/54/525939654.db2.gz SQWFQUUSRDIQJK-CIAFOILYSA-N 0 0 468.347 5.541 50 30 JKEARN CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000008951419 525951857 /nfs/dbraw/zinc/95/18/57/525951857.db2.gz LVONZUFUKPRUTF-ORWNMUSCSA-N 0 0 481.068 5.758 50 30 JKEARN Cc1ccc(/N=C2\NC(=O)/C(=C\c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1C ZINC000009907455 525971139 /nfs/dbraw/zinc/97/11/39/525971139.db2.gz ACGCTZYEHHRSQA-AFUMVMLFSA-N 0 0 472.013 6.851 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)cc1C ZINC000004109129 525971283 /nfs/dbraw/zinc/97/12/83/525971283.db2.gz WJPIOWYOHIMFJK-SMTACHQSSA-N 0 0 461.587 6.621 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2ccc(F)cc2)cc1 ZINC000004106200 525971581 /nfs/dbraw/zinc/97/15/81/525971581.db2.gz DKJHMTXONBPYGC-RMEKRLHFSA-N 0 0 482.005 6.966 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2C)c(C)c1 ZINC000002085752 525972105 /nfs/dbraw/zinc/97/21/05/525972105.db2.gz YLQYQFKRYTVZMI-MAHFEZJCSA-N 0 0 456.567 6.458 50 30 JKEARN Cc1ccc(N=NC(N=Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c2ccccc2)cc1 ZINC000016121755 525972793 /nfs/dbraw/zinc/97/27/93/525972793.db2.gz GFUHIAZCXRQDBH-WTRQJZIWSA-N 0 0 468.564 7.677 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013595 525983574 /nfs/dbraw/zinc/98/35/74/525983574.db2.gz NXVCENMSPRGOID-DWACAAAGSA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2ccccc2)o1 ZINC000009482368 525985635 /nfs/dbraw/zinc/98/56/35/525985635.db2.gz LFLAOLCGXZALPN-MHZLTWQESA-N 0 0 455.558 5.843 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1 ZINC000009804794 525986502 /nfs/dbraw/zinc/98/65/02/525986502.db2.gz IAEHHTVHBGGCQC-WRHNGFHOSA-N 0 0 482.967 6.734 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCc2ccccc2)cc1 ZINC000009805252 525986705 /nfs/dbraw/zinc/98/67/05/525986705.db2.gz VZIKJQHLGLWLLB-INJOXJOKSA-N 0 0 486.615 7.554 50 30 JKEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N(CCC#N)c1ccccc1 ZINC000003456470 526002053 /nfs/dbraw/zinc/00/20/53/526002053.db2.gz SRSNDVIYJWXFCX-GOSISDBHSA-N 0 0 489.000 5.467 50 30 JKEARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)NC1(C#N)CCCCC1 ZINC000009493753 526002563 /nfs/dbraw/zinc/00/25/63/526002563.db2.gz NQIOBWQVNXXCPM-HNNXBMFYSA-N 0 0 484.984 5.001 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccc(Cl)cc3)C3=C(C(=O)CCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000002151350 526018699 /nfs/dbraw/zinc/01/86/99/526018699.db2.gz ZHELSVHOONBAQD-SANMLTNESA-N 0 0 483.011 6.621 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3cccc(Cl)c3)C3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1 ZINC000002151278 526018930 /nfs/dbraw/zinc/01/89/30/526018930.db2.gz KDHFSQZCBDNTQB-VWLOTQADSA-N 0 0 468.984 6.313 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009272143 526024129 /nfs/dbraw/zinc/02/41/29/526024129.db2.gz PEFIGPNYQNNNBF-JOCHJYFZSA-N 0 0 462.343 5.536 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2cccc(OCc3ccccc3)c2)o1 ZINC000016735227 526024274 /nfs/dbraw/zinc/02/42/74/526024274.db2.gz YTKJQWFIPSEXSH-MHZLTWQESA-N 0 0 479.532 5.946 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Br)cc2)cc1F ZINC000016732124 526028714 /nfs/dbraw/zinc/02/87/14/526028714.db2.gz HWJAVZZUAGVDTR-NRFANRHFSA-N 0 0 481.321 5.070 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1 ZINC000016733666 526028903 /nfs/dbraw/zinc/02/89/03/526028903.db2.gz CJCBRJUTIVAFFO-XMMPIXPASA-N 0 0 455.466 5.752 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984173 526030082 /nfs/dbraw/zinc/03/00/82/526030082.db2.gz VAMAWQZIBVAZRK-UHFFFAOYSA-N 0 0 454.345 5.407 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009275618 526030225 /nfs/dbraw/zinc/03/02/25/526030225.db2.gz ITIDYRQJEGGJPD-DEOSSOPVSA-N 0 0 486.568 6.650 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009272338 526030915 /nfs/dbraw/zinc/03/09/15/526030915.db2.gz VJYPIWNIKGLDHU-NRFANRHFSA-N 0 0 471.494 5.296 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009275620 526031410 /nfs/dbraw/zinc/03/14/10/526031410.db2.gz ITIDYRQJEGGJPD-XMMPIXPASA-N 0 0 486.568 6.650 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009379980 526031974 /nfs/dbraw/zinc/03/19/74/526031974.db2.gz CPPUEPINZYKSJJ-NRFANRHFSA-N 0 0 471.494 5.296 50 30 JKEARN CSc1ccc([C@@]2(O)[C@@H](c3ccccc3)S/C(=N\c3ccccc3)N2c2ccccc2)cc1 ZINC000025560229 526067448 /nfs/dbraw/zinc/06/74/48/526067448.db2.gz JWRDKALOBUJNMN-QUUIVUJYSA-N 0 0 468.647 7.236 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000001178731 526075005 /nfs/dbraw/zinc/07/50/05/526075005.db2.gz JGTKAPMXXLRBKY-QFIPXVFZSA-N 0 0 472.532 6.034 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013715 526075344 /nfs/dbraw/zinc/07/53/44/526075344.db2.gz AVWSGCBPJOLNJH-QHCPKHFHSA-N 0 0 450.579 5.790 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3cccc(C)c3C)NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000016349943 526088210 /nfs/dbraw/zinc/08/82/10/526088210.db2.gz YCXILSTXNGGRDN-SSDVNMTOSA-N 0 0 453.970 6.395 50 30 JKEARN Cc1cc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(C)n1-c1ccc(Cl)cc1 ZINC000004106416 526095589 /nfs/dbraw/zinc/09/55/89/526095589.db2.gz VUPZRVCWVKFLJL-JBQSXSRFSA-N 0 0 463.784 6.769 50 30 JKEARN Cc1cc(/N=C/c2ccc(N(C)C)cc2)ccc1-c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1C ZINC000002275986 526098329 /nfs/dbraw/zinc/09/83/29/526098329.db2.gz YMRDZXAZYGXTPQ-WXGDAXOSSA-N 0 0 474.652 7.604 50 30 JKEARN Cc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Cl)cc1Cl ZINC000002995365 526099280 /nfs/dbraw/zinc/09/92/80/526099280.db2.gz NHSWFBGBYDPIOO-BCHBDCPOSA-N 0 0 471.413 5.933 50 30 JKEARN Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000009264346 526143321 /nfs/dbraw/zinc/14/33/21/526143321.db2.gz RZTPSOCQCWGVID-NGOKVRLYSA-N 0 0 464.521 6.395 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1 ZINC000003162679 526152095 /nfs/dbraw/zinc/15/20/95/526152095.db2.gz XZHOQZVXCYVTGY-MZJWZYIUSA-N 0 0 463.375 7.319 50 30 JKEARN C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 ZINC000008719508 526174974 /nfs/dbraw/zinc/17/49/74/526174974.db2.gz KDVREVPYTQIVNA-KRWDZBQOSA-N 0 0 486.622 5.732 50 30 JKEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1ccc(Cl)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036163900 526195669 /nfs/dbraw/zinc/19/56/69/526195669.db2.gz QCQUDFUWTFWVAP-AREMUKBSSA-N 0 0 489.000 5.501 50 30 JKEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1ccc(C(C)C)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036163856 526195927 /nfs/dbraw/zinc/19/59/27/526195927.db2.gz CFUFSMUITURTHZ-GDLZYMKVSA-N 0 0 496.636 5.971 50 30 JKEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1cccc(Cl)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167289 526197540 /nfs/dbraw/zinc/19/75/40/526197540.db2.gz JASAKWIEJKFOQT-AREMUKBSSA-N 0 0 473.985 5.109 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)ccc1OCC(C)C ZINC000009177588 526198870 /nfs/dbraw/zinc/19/88/70/526198870.db2.gz YUDAFLXLJMNGSZ-RUZDIDTESA-N 0 0 456.542 5.203 50 30 JKEARN CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009984494 526234341 /nfs/dbraw/zinc/23/43/41/526234341.db2.gz YAAQPGJICLSPND-OAQYLSRUSA-N 0 0 467.660 5.725 50 30 JKEARN COc1cccc(OCCOc2c(OC)cc(C=NNc3nc4ccccc4s3)cc2OC)c1 ZINC000009763110 526234632 /nfs/dbraw/zinc/23/46/32/526234632.db2.gz XMPPOZNZDMURHR-WGOQTCKBSA-N 0 0 479.558 5.226 50 30 JKEARN CSc1sc(-c2ccnc(SC(=O)CNc3ccccc3)n2)c(-c2ccccc2)c1C#N ZINC000002154159 526234672 /nfs/dbraw/zinc/23/46/72/526234672.db2.gz TVTDMXSANOOMAU-UHFFFAOYSA-N 0 0 474.636 6.196 50 30 JKEARN C[C@@H](/C=N/n1cnc2c3cc(Br)ccc3[nH]c2c1=O)Cc1ccc(C(C)(C)C)cc1 ZINC000009057632 526235159 /nfs/dbraw/zinc/23/51/59/526235159.db2.gz HMGGVUMQOPXOFY-QJXMJWHHSA-N 0 0 465.395 5.651 50 30 JKEARN Cc1ccc(C(=O)Oc2cccc([C@H]3Sc4ccccc4N=C4c5ccccc5C(=O)C43)c2)cc1 ZINC000003641156 526238326 /nfs/dbraw/zinc/23/83/26/526238326.db2.gz XCVRPILBNMEFPS-GDLZYMKVSA-N 0 0 475.569 7.081 50 30 JKEARN Cc1ccc2nc(-c3ccc(/N=C4/c5cccc6c5N(C4=O)C(C)(C)C[C@H]6C)cc3)sc2c1 ZINC000016348737 526240910 /nfs/dbraw/zinc/24/09/10/526240910.db2.gz OOAKNBWLLOUSFM-QITHXXROSA-N 0 0 451.595 7.025 50 30 JKEARN Cc1ccc2nc(-c3ccc(/N=C4/c5cc(C)cc6c5N(C4=O)C(C)(C)C=C6C)cc3)sc2c1 ZINC000016348735 526241631 /nfs/dbraw/zinc/24/16/31/526241631.db2.gz ARWIVEMBNMEGDF-JVCXMKTPSA-N 0 0 463.606 7.243 50 30 JKEARN Cc1ccc(C(C)C)cc1CN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000009614545 526249908 /nfs/dbraw/zinc/24/99/08/526249908.db2.gz DCJTYCCCKMHHFF-MIANJLSGSA-N 0 0 483.564 5.254 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000009043406 526251346 /nfs/dbraw/zinc/25/13/46/526251346.db2.gz UYSDIKODMBVXIQ-OAQYLSRUSA-N 0 0 460.942 6.041 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000009374335 526251834 /nfs/dbraw/zinc/25/18/34/526251834.db2.gz KDLVOPOVKJMMPZ-FYSMJZIKSA-N 0 0 482.561 5.711 50 30 JKEARN C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020649637 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ZINC000008448582 526516285 /nfs/dbraw/zinc/51/62/85/526516285.db2.gz UFMKZEVFJFOWSP-UHFFFAOYSA-N 0 0 454.526 6.262 50 30 JKEARN N#Cc1c(C=Cc2ccccc2)c2c(nc1SCC(=O)c1ccc(C(F)(F)F)cc1)CCC2 ZINC000012370024 526516599 /nfs/dbraw/zinc/51/65/99/526516599.db2.gz RBZKXKKCFGMFID-ZROIWOOFSA-N 0 0 464.512 6.606 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCc1ccc(F)cc1 ZINC000016732262 526517654 /nfs/dbraw/zinc/51/76/54/526517654.db2.gz HZVIXIJSROOBHE-UHFFFAOYSA-N 0 0 467.285 6.833 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc(F)cc1 ZINC000016730207 526517733 /nfs/dbraw/zinc/51/77/33/526517733.db2.gz QOXKFZDUDJGOTL-UHFFFAOYSA-N 0 0 465.859 6.162 50 30 JKEARN Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 ZINC000012253475 526523340 /nfs/dbraw/zinc/52/33/40/526523340.db2.gz XKEQZEVCPRZIFB-UHFFFAOYSA-N 0 0 490.560 5.071 50 30 JKEARN N#Cc1c(NC(=O)CCCCCCCC(=O)Nc2sc3c(c2C#N)CCC3)sc2c1CCC2 ZINC000006073489 526527597 /nfs/dbraw/zinc/52/75/97/526527597.db2.gz 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N#Cc1c(Sc2ccccc2NC(=O)Nc2ccccc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000012369988 526530790 /nfs/dbraw/zinc/53/07/90/526530790.db2.gz YIQZPEZYMIQDCV-UHFFFAOYSA-N 0 0 496.539 7.496 50 30 JKEARN N#Cc1c2c(sc1N=C1NC(=Nc3sc4c(c3C#N)CCCC4)c3ccccc31)CCCC2 ZINC000017729590 526532822 /nfs/dbraw/zinc/53/28/22/526532822.db2.gz BJJHYSQCFJTERX-UHFFFAOYSA-N 0 0 467.623 6.261 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@H](c1ccccc1)C[C@H]3C(F)(F)F)CCC2 ZINC000002879436 526533639 /nfs/dbraw/zinc/53/36/39/526533639.db2.gz BYBUNSYQUXCPRE-WMZOPIPTSA-N 0 0 457.481 5.218 50 30 JKEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016734285 526640748 /nfs/dbraw/zinc/64/07/48/526640748.db2.gz RZAOXWHWTMQCHM-XMMPIXPASA-N 0 0 468.465 5.162 50 30 JKEARN Cc1noc2c1[C@H](c1ccc(Br)cc1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000021660483 526676203 /nfs/dbraw/zinc/67/62/03/526676203.db2.gz JPAWPPWOXUKPQP-VFNWGFHPSA-N 0 0 451.320 5.409 50 30 JKEARN Cc1noc2c1[C@H](c1cccc(Br)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000013551743 526676647 /nfs/dbraw/zinc/67/66/47/526676647.db2.gz KYHPNKZXQOFJLB-BTYIYWSLSA-N 0 0 451.320 5.409 50 30 JKEARN N#Cc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 ZINC000006141996 526714602 /nfs/dbraw/zinc/71/46/02/526714602.db2.gz ZMBVMBMDGCLHMI-FMIVXFBMSA-N 0 0 471.460 5.030 50 30 JKEARN N#Cc1ccccc1-c1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)o1 ZINC000012468865 526734142 /nfs/dbraw/zinc/73/41/42/526734142.db2.gz PRPXDUPDXVIRSL-JAIQZWGSSA-N 0 0 465.328 5.817 50 30 JKEARN O=C(c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1)c1cccc(C#Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000012428668 526751839 /nfs/dbraw/zinc/75/18/39/526751839.db2.gz ZOPRLENJQDJCPI-UHFFFAOYSA-N 0 0 472.456 5.534 50 30 JKEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 ZINC000035457543 526776079 /nfs/dbraw/zinc/77/60/79/526776079.db2.gz JXJFNJZQIHJIBQ-UHFFFAOYSA-N 0 0 473.020 5.458 50 30 JKEARN O=C(NCc1ccco1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009264305 526776366 /nfs/dbraw/zinc/77/63/66/526776366.db2.gz DVLQBFWTOPYXQS-MMTVBGGISA-N 0 0 479.536 6.156 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(c2ccccc2)CC1 ZINC000008614944 526784529 /nfs/dbraw/zinc/78/45/29/526784529.db2.gz KBYBQOKHWFYPEI-UHFFFAOYSA-N 0 0 460.921 5.365 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NCc1ccccc1Cl ZINC000033324440 526785045 /nfs/dbraw/zinc/78/50/45/526785045.db2.gz RWATXMRKRXSLMS-UHFFFAOYSA-N 0 0 484.737 6.413 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@@H](c1ccc(O)cc1)N2 ZINC000009861329 526798038 /nfs/dbraw/zinc/79/80/38/526798038.db2.gz WFIYDQIPVCZRIO-QXNWPYRLSA-N 0 0 486.571 6.603 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@@H](c1ccccc1)N2 ZINC000015746195 526798132 /nfs/dbraw/zinc/79/81/32/526798132.db2.gz FQBZNKAGPKHWLK-OOWIMERYSA-N 0 0 470.572 6.897 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@@H](c1ccco1)N2 ZINC000009246907 526798232 /nfs/dbraw/zinc/79/82/32/526798232.db2.gz GFZAFDXZORLWKJ-KPURRNSFSA-N 0 0 460.533 6.490 50 30 JKEARN Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccccc1 ZINC000023989401 526798205 /nfs/dbraw/zinc/79/82/05/526798205.db2.gz MVEFOPVUURGVIS-UHFFFAOYSA-N 0 0 489.626 5.438 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@H](c1ccco1)N2 ZINC000009246905 526798477 /nfs/dbraw/zinc/79/84/77/526798477.db2.gz GFZAFDXZORLWKJ-ZTOMLWHTSA-N 0 0 460.533 6.490 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@@H](c1cccc(O)c1)N2 ZINC000009782942 526798580 /nfs/dbraw/zinc/79/85/80/526798580.db2.gz AJBJMTDVQJDBFX-WBBHLRKXSA-N 0 0 486.571 6.603 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)N2 ZINC000015746193 526798616 /nfs/dbraw/zinc/79/86/16/526798616.db2.gz FQBZNKAGPKHWLK-VVFBEHOQSA-N 0 0 470.572 6.897 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@@H](c1ccc(Cl)c(Cl)c1)N2 ZINC000009113731 526798634 /nfs/dbraw/zinc/79/86/34/526798634.db2.gz AOEWJTIKSYNOJD-RUZDIDTESA-N 0 0 463.364 6.810 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@H](c1cccc(Br)c1)N2 ZINC000009514121 526798746 /nfs/dbraw/zinc/79/87/46/526798746.db2.gz HZTMOOIROYRQCY-VWLOTQADSA-N 0 0 473.370 6.266 50 30 JKEARN N=C(NOC(=O)Nc1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cncc2Cl)cc1 ZINC000012369959 526803668 /nfs/dbraw/zinc/80/36/68/526803668.db2.gz MPIWBCMKOHMIRM-UHFFFAOYSA-N 0 0 451.697 5.703 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)Nc1cc(F)ccc1F ZINC000021722757 526827382 /nfs/dbraw/zinc/82/73/82/526827382.db2.gz AMPUWENQOIHYGI-VWLOTQADSA-N 0 0 465.525 5.645 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)Nc1cccc2ccccc21 ZINC000020503284 526827822 /nfs/dbraw/zinc/82/78/22/526827822.db2.gz XXLVLGTWEHPDRA-LJAQVGFWSA-N 0 0 463.537 6.052 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCCCc1ccccc1 ZINC000021722685 526827863 /nfs/dbraw/zinc/82/78/63/526827863.db2.gz WNISQXLRHHOTMA-NDEPHWFRSA-N 0 0 455.558 5.009 50 30 JKEARN O=C(c1ccco1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264274 526832672 /nfs/dbraw/zinc/83/26/72/526832672.db2.gz VGDZHSSBMFPEHJ-XHCCPWGMSA-N 0 0 450.494 6.087 50 30 JKEARN Clc1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Cl)c(Cl)c5)o4)ccc3o2)cc1 ZINC000003144710 526936378 /nfs/dbraw/zinc/93/63/78/526936378.db2.gz ZKTLKPGKCJXXDK-XODNFHPESA-N 0 0 467.739 8.466 50 30 JKEARN Clc1ccc(-c2nc3ccccn3c2/N=C/c2cccc(I)c2)c(Cl)c1 ZINC000014920309 526936441 /nfs/dbraw/zinc/93/64/41/526936441.db2.gz SFAXNMVYAFXFNL-WYMPLXKRSA-N 0 0 492.147 6.663 50 30 JKEARN O=C1/C(=C/c2c(F)c(F)c(F)c(F)c2F)SC(=S)N1/N=C/c1ccc(Cl)cc1Cl ZINC000008648172 526938104 /nfs/dbraw/zinc/93/81/04/526938104.db2.gz KYJDTPHDNJINLB-OSISUHIISA-N 0 0 483.270 5.924 50 30 JKEARN Clc1ccc(/C=N/c2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)cc1 ZINC000002071426 526940495 /nfs/dbraw/zinc/94/04/95/526940495.db2.gz 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JKEARN O=C1/C(=N\OCc2ccc(Cl)c(Cl)c2)c2ccccc2N1Cc1c(Cl)cccc1Cl ZINC000003063944 526949704 /nfs/dbraw/zinc/94/97/04/526949704.db2.gz NEWLMSHLAAKCGB-MEFGMAGPSA-N 0 0 480.178 6.768 50 30 JKEARN Clc1ccc(CSc2nc3sccn3c2/C=N/OCc2ccc(Cl)cc2Cl)cc1 ZINC000008855379 526952617 /nfs/dbraw/zinc/95/26/17/526952617.db2.gz REPJYUWNOWXRJM-YSURURNPSA-N 0 0 482.845 7.199 50 30 JKEARN Clc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000016675665 526961708 /nfs/dbraw/zinc/96/17/08/526961708.db2.gz LQXHXYRUXUUGOM-LUJVFJMUSA-N 0 0 450.973 7.142 50 30 JKEARN Clc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000016675666 526962881 /nfs/dbraw/zinc/96/28/81/526962881.db2.gz LQXHXYRUXUUGOM-AWUWXFTQSA-N 0 0 450.973 7.142 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@H](c3cccc(Br)c3)C12 ZINC000009415287 526966265 /nfs/dbraw/zinc/96/62/65/526966265.db2.gz CMXXRTNLRFPCCH-HXUWFJFHSA-N 0 0 485.382 5.494 50 30 JKEARN O=C1CCCC2=C1C(c1cccc(OCc3ccc(Cl)cc3Cl)c1)C1=C(CCCC1=O)O2 ZINC000001156381 526966897 /nfs/dbraw/zinc/96/68/97/526966897.db2.gz LJWWLKIGOOVSCC-UHFFFAOYSA-N 0 0 469.364 6.700 50 30 JKEARN O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccccc1F)C1=C(CCCC1=O)O2 ZINC000002999055 526966903 /nfs/dbraw/zinc/96/69/03/526966903.db2.gz GUWVUVPKFVJXPM-UHFFFAOYSA-N 0 0 452.909 6.186 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000001283760 526968589 /nfs/dbraw/zinc/96/85/89/526968589.db2.gz MTMHLBUMIPKBPR-FQEVSTJZSA-N 0 0 467.938 5.154 50 30 JKEARN O=C(COc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)OCc1ccccc1 ZINC000009483796 526969776 /nfs/dbraw/zinc/96/97/76/526969776.db2.gz JTZFSKPLAZGEJH-UUYOSTAYSA-N 0 0 455.293 5.732 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccccc1I)Nc1ccc3ccccc3c12 ZINC000003169257 526969876 /nfs/dbraw/zinc/96/98/76/526969876.db2.gz DMSMLOMACOJYEF-QHCPKHFHSA-N 0 0 451.307 6.118 50 30 JKEARN O=C(COc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)OCc1ccccc1 ZINC000009576620 526970341 /nfs/dbraw/zinc/97/03/41/526970341.db2.gz 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JKEARN O=C1C[C@@H](c2ccccc2OCc2ccccc2)CC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2 ZINC000008974424 527024692 /nfs/dbraw/zinc/02/46/92/527024692.db2.gz PTYLEWOCZHBIRJ-NRUKRWIHSA-N 0 0 472.588 7.245 50 30 JKEARN O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccccc1)N=C(Nc1nc3ccccc3o1)N2 ZINC000020363370 527031649 /nfs/dbraw/zinc/03/16/49/527031649.db2.gz LNPVGHDNEZHUBB-CJAUYULYSA-N 0 0 452.489 5.480 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000000720542 527033531 /nfs/dbraw/zinc/03/35/31/527033531.db2.gz GIRPQDHFVCPOHR-CMJOXMDJSA-N 0 0 456.489 6.626 50 30 JKEARN O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000008821014 527042365 /nfs/dbraw/zinc/04/23/65/527042365.db2.gz WUFXLESAHHTGQY-GIJQJNRQSA-N 0 0 467.736 6.938 50 30 JKEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000016449142 527042538 /nfs/dbraw/zinc/04/25/38/527042538.db2.gz RDVXHJGLFLPKEM-VCHYOVAHSA-N 0 0 460.298 6.053 50 30 JKEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000016667165 527043693 /nfs/dbraw/zinc/04/36/93/527043693.db2.gz CCVZQZYIFMBYRW-CIAFOILYSA-N 0 0 455.366 6.464 50 30 JKEARN O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 ZINC000012465880 527043869 /nfs/dbraw/zinc/04/38/69/527043869.db2.gz GKRRYPNZMAVZMG-STZFKDTASA-N 0 0 465.372 5.920 50 30 JKEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1ccccc1OCc1ccccc1Cl ZINC000012032266 527044412 /nfs/dbraw/zinc/04/44/12/527044412.db2.gz LLGNSWHJOIWBRZ-BKUYFWCQSA-N 0 0 455.366 6.464 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2s1)NC1CCCCC1 ZINC000003664771 527059384 /nfs/dbraw/zinc/05/93/84/527059384.db2.gz YPZCCWXBIVAVDK-JFLMPSFJSA-N 0 0 475.639 6.447 50 30 JKEARN O=C(CSc1nc2ccccc2[nH]1)c1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000005298038 527060476 /nfs/dbraw/zinc/06/04/76/527060476.db2.gz REQYBPLNOWHSLV-UHFFFAOYSA-N 0 0 468.419 6.420 50 30 JKEARN O=C(CSc1nc2ccccc2[nH]1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021356148 527060853 /nfs/dbraw/zinc/06/08/53/527060853.db2.gz YQJGDOKEFXIRHE-VWLOTQADSA-N 0 0 470.554 5.455 50 30 JKEARN O=C(CSc1nc2ccccc2[nH]1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000021356154 527061056 /nfs/dbraw/zinc/06/10/56/527061056.db2.gz YQJGDOKEFXIRHE-RUZDIDTESA-N 0 0 470.554 5.455 50 30 JKEARN O=C(N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2)c1ccc(Cl)cc1Cl ZINC000012376404 527087597 /nfs/dbraw/zinc/08/75/97/527087597.db2.gz HENGLVHGTJNJFG-QFIPXVFZSA-N 0 0 497.300 5.074 50 30 JKEARN O=C1Nc2ccccc2/C1=N\c1ccc(Oc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1 ZINC000015773556 527090391 /nfs/dbraw/zinc/09/03/91/527090391.db2.gz HAINGJTZJQUPFN-UHFFFAOYSA-N 0 0 458.477 5.625 50 30 JKEARN Cn1c2ccc(Br)cc2c2nnc(N=NCc3ccc(Cl)cc3Cl)nc21 ZINC000008951505 527096588 /nfs/dbraw/zinc/09/65/88/527096588.db2.gz MJFHBYNZCJVWNC-WNFQYIGGSA-N 0 0 450.127 5.032 50 30 JKEARN O=C1ON(c2ccccc2)[C@@H](c2ccc(Br)cc2)N1c1ccc(Cl)c(Cl)c1 ZINC000002249626 527099175 /nfs/dbraw/zinc/09/91/75/527099175.db2.gz RHFRFOBUBQMKGM-IBGZPJMESA-N 0 0 464.146 6.833 50 30 JKEARN O=C1c2ccc(OCc3ccc(F)cc3Cl)cc2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000009530894 527122116 /nfs/dbraw/zinc/12/21/16/527122116.db2.gz CHMNMHQUMWPFBW-HOEBFWFUSA-N 0 0 473.283 6.194 50 30 JKEARN O=C1c2ccc(OCc3ccc(F)cc3)cc2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000009486577 527122190 /nfs/dbraw/zinc/12/21/90/527122190.db2.gz XEZRWDQVZATASY-AFPJDJCSSA-N 0 0 483.289 5.650 50 30 JKEARN O=C1c2ccc(OCc3ccccc3)cc2O/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000009580167 527122565 /nfs/dbraw/zinc/12/25/65/527122565.db2.gz NOYWFFNRYRHTGK-LQNQUEJISA-N 0 0 457.529 6.885 50 30 JKEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1ccc(-c2ccccc2)cc1 ZINC000009547673 527124059 /nfs/dbraw/zinc/12/40/59/527124059.db2.gz LAMFMMTXDQKTIF-QQXSKIMKSA-N 0 0 472.493 5.877 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000008926114 527128198 /nfs/dbraw/zinc/12/81/98/527128198.db2.gz ITRWZDRALKHUCM-LJAQVGFWSA-N 0 0 454.529 6.505 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc2c(c1)OCCO2 ZINC000023055302 527132354 /nfs/dbraw/zinc/13/23/54/527132354.db2.gz JNJCAFGFXJZGQX-YRNVUSSQSA-N 0 0 486.365 6.640 50 30 JKEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc(Br)cc1F ZINC000020131979 527132528 /nfs/dbraw/zinc/13/25/28/527132528.db2.gz OKANCBKGIABYTJ-BKUYFWCQSA-N 0 0 487.350 5.074 50 30 JKEARN O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1ccccc1C(F)(F)F ZINC000020558958 527132790 /nfs/dbraw/zinc/13/27/90/527132790.db2.gz YVLCBXNQFMVHRM-FYJGNVAPSA-N 0 0 492.906 5.845 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C\c1cc2ccccc2[nH]c1=O ZINC000033246270 527132927 /nfs/dbraw/zinc/13/29/27/527132927.db2.gz PPAGPUXJJQNLOG-KAMYIIQDSA-N 0 0 495.376 6.710 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1cc2ccccc2[nH]c1=O ZINC000008836670 527132972 /nfs/dbraw/zinc/13/29/72/527132972.db2.gz PPAGPUXJJQNLOG-SDNWHVSQSA-N 0 0 495.376 6.710 50 30 biogenic,in-vitro JKEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccccc1C(F)(F)F ZINC000020558874 527133108 /nfs/dbraw/zinc/13/31/08/527133108.db2.gz WPMKGLKDYKSUDA-KGENOOAVSA-N 0 0 458.461 5.192 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C\c1ccc2c(c1)OCCO2 ZINC000033246268 527133120 /nfs/dbraw/zinc/13/31/20/527133120.db2.gz JNJCAFGFXJZGQX-XFFZJAGNSA-N 0 0 486.365 6.640 50 30 JKEARN O=C1c2ccccc2S/C1=C/c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000002914733 527135423 /nfs/dbraw/zinc/13/54/23/527135423.db2.gz PJXGWHXRIMUQOY-FSJBWODESA-N 0 0 463.389 7.235 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1cccc(Cl)c1 ZINC000002151546 527136721 /nfs/dbraw/zinc/13/67/21/527136721.db2.gz FNYKWBINXSGSCR-XMMPIXPASA-N 0 0 489.402 6.658 50 30 JKEARN Cn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c2ccccc21 ZINC000008993512 527144454 /nfs/dbraw/zinc/14/44/54/527144454.db2.gz RNDZEXLHHZIDGL-FSJBWODESA-N 0 0 465.914 5.216 50 30 JKEARN O=C(Nc1ccc(Br)cc1)c1c2c(sc1/N=C/c1ccc3c(c1)OCO3)CCCCC2 ZINC000015946515 527156755 /nfs/dbraw/zinc/15/67/55/527156755.db2.gz RMMPYQLZBPKAEQ-LGJNPRDNSA-N 0 0 497.414 6.511 50 30 JKEARN O=S(=O)(N=C(Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)c1ccccc1)c1ccc(F)cc1 ZINC000006250904 527157543 /nfs/dbraw/zinc/15/75/43/527157543.db2.gz YDFFQKTXAYDZON-UHFFFAOYSA-N 0 0 490.400 6.111 50 30 JKEARN O=S(=O)(N=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1)c1ccccc1 ZINC000016294409 527159873 /nfs/dbraw/zinc/15/98/73/527159873.db2.gz SVGUSJGWFUUBGZ-UHFFFAOYSA-N 0 0 454.857 5.486 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000009264399 527178827 /nfs/dbraw/zinc/17/88/27/527178827.db2.gz YIPRRACUTCQBHR-CBZJRKILSA-N 0 0 499.954 7.132 50 30 JKEARN O=S(=O)(CNC(=NC(=S)Nc1cccc2ccccc21)c1ccccc1)c1ccccc1 ZINC000006154596 527180273 /nfs/dbraw/zinc/18/02/73/527180273.db2.gz MMUJTZZUJPFJNK-UHFFFAOYSA-N 0 0 459.596 5.004 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000009762868 527180416 /nfs/dbraw/zinc/18/04/16/527180416.db2.gz ZFGDGXWKUYITRK-AOKXBXCXSA-N 0 0 463.990 5.543 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000012376489 527180460 /nfs/dbraw/zinc/18/04/60/527180460.db2.gz RVILVNKSHJPXFQ-OKPNVDCHSA-N 0 0 467.953 5.640 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(F)c2)S1 ZINC000009427478 527181032 /nfs/dbraw/zinc/18/10/32/527181032.db2.gz VKTXZYGHCBPYGD-QTEAAIINSA-N 0 0 467.953 5.640 50 30 JKEARN O=C(CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F ZINC000016771401 527184839 /nfs/dbraw/zinc/18/48/39/527184839.db2.gz FUXWSEUPHKCISH-IGONPIQHSA-N 0 0 469.488 5.870 50 30 JKEARN O=S(=O)(N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc21)c1ccc(Cl)cc1 ZINC000002520112 527201951 /nfs/dbraw/zinc/20/19/51/527201951.db2.gz WTNOOGWKLSLKTI-JFLMPSFJSA-N 0 0 468.937 5.524 50 30 JKEARN O=S1(=O)CC2=C(N=Nc3c(Cl)cc(Cl)cc3Cl)CCSC2c2cc(Cl)ccc21 ZINC000012368936 527298800 /nfs/dbraw/zinc/29/88/00/527298800.db2.gz JQBSHAROJGCULL-HZHRSRAPSA-N 0 0 494.252 6.404 50 30 JKEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000009264889 527327902 /nfs/dbraw/zinc/32/79/02/527327902.db2.gz YRRORSFOFBFOQR-IBBHUPRXSA-N 0 0 488.469 7.216 50 30 JKEARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1ccc(Cl)c(Cl)c1 ZINC000013656703 527328114 /nfs/dbraw/zinc/32/81/14/527328114.db2.gz DLXYSQFVFWTTRL-UHFFFAOYSA-N 0 0 498.270 5.638 50 30 JKEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccccc1OCc1ccc(Br)cc1 ZINC000008768458 527328349 /nfs/dbraw/zinc/32/83/49/527328349.db2.gz WBMQSZWTXSXOKZ-RPPGKUMJSA-N 0 0 494.267 6.401 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)c1c(/N=C/c2ccc(Cl)cc2)sc2c1CCCC2 ZINC000020438208 527331123 /nfs/dbraw/zinc/33/11/23/527331123.db2.gz YTLDYLCEUKGTBH-XODNFHPESA-N 0 0 462.924 7.302 50 30 JKEARN O=[N+]([O-])c1ccc(-c2ccc(C=NNc3ccc(Br)cc3)o2)c(Br)c1 ZINC000016427906 527340672 /nfs/dbraw/zinc/34/06/72/527340672.db2.gz VCLKUZJNDSFUAC-KEBDBYFISA-N 0 0 465.101 5.826 50 30 JKEARN O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2F)S1 ZINC000009428470 527342510 /nfs/dbraw/zinc/34/25/10/527342510.db2.gz VXWPKOWCPJEGOU-VXDNOLEKSA-N 0 0 499.970 5.821 50 30 JKEARN O=[N+]([O-])c1ccc(-n2cc(C=NNc3cccc(Cl)c3)c(-c3ccc(Br)cc3)n2)cc1 ZINC000004528460 527344070 /nfs/dbraw/zinc/34/40/70/527344070.db2.gz UQXWSDFIZXHRJW-DHRITJCHSA-N 0 0 496.752 6.309 50 30 JKEARN O=[N+]([O-])c1ccc(Cn2cc(CN=Nc3c(F)c(F)c(F)c(F)c3F)c3ccccc32)cc1 ZINC000004106412 527357370 /nfs/dbraw/zinc/35/73/70/527357370.db2.gz CHPAIFLUBFTECF-HIUVJMHLSA-N 0 0 460.362 5.739 50 30 JKEARN O=[N+]([O-])c1ccc(NN=Cc2ccc(-c3cc(C(F)(F)F)ccc3Br)o2)cc1 ZINC000022590917 527359409 /nfs/dbraw/zinc/35/94/09/527359409.db2.gz QYSKFAPVGZIBRK-AUEPDCJTSA-N 0 0 454.202 6.082 50 30 JKEARN O=C(Nc1cccc(SC(F)(F)F)c1)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1 ZINC000001794226 527372039 /nfs/dbraw/zinc/37/20/39/527372039.db2.gz RCSGDAOBSWARPS-UHFFFAOYSA-N 0 0 497.429 7.775 50 30 JKEARN O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3ccc4oc(-c5cccc(F)c5)nc4c3)cc2)c([N+](=O)[O-])c1 ZINC000003113099 527373935 /nfs/dbraw/zinc/37/39/35/527373935.db2.gz GHXOVHKQTSZOAR-RWPZCVJISA-N 0 0 498.426 6.993 50 30 JKEARN O=C(Nc1cccc2ccccc21)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576187 527383653 /nfs/dbraw/zinc/38/36/53/527383653.db2.gz RQSNWKRKWGGSLH-LBPRGKRZSA-N 0 0 455.223 5.813 50 30 JKEARN O=C(Nc1cccc2ccccc21)[C@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000009076055 527384077 /nfs/dbraw/zinc/38/40/77/527384077.db2.gz OAIYRIBNFPQAEC-CSGLMTGXSA-N 0 0 451.551 6.005 50 30 JKEARN O=C(Nc1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264288 527393370 /nfs/dbraw/zinc/39/33/70/527393370.db2.gz FVWZJMXQJRIBLI-KCWXNJEJSA-N 0 0 475.548 6.886 50 30 JKEARN O=C(Nc1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264290 527394106 /nfs/dbraw/zinc/39/41/06/527394106.db2.gz FVWZJMXQJRIBLI-ONOMSOESSA-N 0 0 475.548 6.886 50 30 JKEARN O=C(Nc1ccccc1)ON=C(Nc1ccc(OC(F)(F)F)cc1)c1c(Cl)cccc1Cl ZINC000012369971 527396152 /nfs/dbraw/zinc/39/61/52/527396152.db2.gz MDDYHRVQTJLRHA-UHFFFAOYSA-N 0 0 484.261 6.914 50 30 JKEARN O=[N+]([O-])c1ccccc1CC=CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000009310441 527396342 /nfs/dbraw/zinc/39/63/42/527396342.db2.gz PQNXOFJYEMQOBF-ONWFGBBZSA-N 0 0 452.478 5.378 50 30 JKEARN O=[N+]([O-])c1ccccc1/C=N/c1ccc(Oc2ccc(/N=C/c3ccccc3[N+](=O)[O-])cc2)cc1 ZINC000009948921 527397124 /nfs/dbraw/zinc/39/71/24/527397124.db2.gz SOAUKFBHIQMPBX-XUIWWLCJSA-N 0 0 466.453 6.797 50 30 JKEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000002252922 527427594 /nfs/dbraw/zinc/42/75/94/527427594.db2.gz IXISJFCPUYZMRA-AMVVHIIESA-N 0 0 489.366 5.286 50 30 JKEARN O=C(Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccc2ccccc21 ZINC000003112069 527430347 /nfs/dbraw/zinc/43/03/47/527430347.db2.gz JVMMAQYTAPKYTF-UHFFFAOYSA-N 0 0 477.351 6.642 50 30 JKEARN Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002416293 527436691 /nfs/dbraw/zinc/43/66/91/527436691.db2.gz QGHVQOHVWQCGJJ-UVHMKAGCSA-N 0 0 496.379 5.189 50 30 JKEARN O=c1[nH]c(NN=Cc2ccc(Br)cc2)nc2c1C1(CCCCC1)Cc1ccccc1-2 ZINC000009144844 527439618 /nfs/dbraw/zinc/43/96/18/527439618.db2.gz DTLGAPRWTSDXAO-CVKSISIWSA-N 0 0 463.379 5.403 50 30 JKEARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000009301791 527448546 /nfs/dbraw/zinc/44/85/46/527448546.db2.gz OCVLJZYSDAGPFK-NPMXOYFQSA-N 0 0 497.429 5.651 50 30 JKEARN O=c1c(C=[NH+]C2CCCCC2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000008694831 527448628 /nfs/dbraw/zinc/44/86/28/527448628.db2.gz IKGKNUPURFFRTF-VULFUBBASA-N 0 0 483.062 6.473 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000012347897 527455712 /nfs/dbraw/zinc/45/57/12/527455712.db2.gz FXEXPFFDOIFJNZ-RUZDIDTESA-N 0 0 463.537 5.309 50 30 JKEARN O=C(NC1CCCCC1)c1c2c(sc1/N=C1/C(=O)Nc3ccc(Br)cc31)CCCC2 ZINC000003766388 527516241 /nfs/dbraw/zinc/51/62/41/527516241.db2.gz YTWGJFZFCNRERQ-UHFFFAOYSA-N 0 0 486.435 5.525 50 30 JKEARN Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc12 ZINC000003235557 527525203 /nfs/dbraw/zinc/52/52/03/527525203.db2.gz ZUCSJXPFNHBCLW-UHFFFAOYSA-N 0 0 478.961 5.153 50 30 JKEARN Cc1nn(-c2cccc(Cl)c2C)c2nc(OCc3cccc(C#N)c3)cc(C(F)(F)F)c12 ZINC000045995567 527535937 /nfs/dbraw/zinc/53/59/37/527535937.db2.gz MHCVMVPXLXKELH-UHFFFAOYSA-N 0 0 456.855 6.160 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1\CCC/C(=C\c2c(C)nn(-c3ccccc3)c2C)C1=O ZINC000008454825 527536616 /nfs/dbraw/zinc/53/66/16/527536616.db2.gz XRYIVTXKTASVRC-SIHVKLMXSA-N 0 0 462.597 6.512 50 30 JKEARN O=C(Nc1sc(N=NC=CCc2ccccc2)nc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000016751503 527539835 /nfs/dbraw/zinc/53/98/35/527539835.db2.gz VSTSNZRDOIMBIT-MPCPQKGKSA-N 0 0 458.974 6.827 50 30 JKEARN O=C(Nc1sc(N=NCc2ccccc2Cl)nc1-c1ccc(Cl)cc1)c1ccco1 ZINC000008869429 527540545 /nfs/dbraw/zinc/54/05/45/527540545.db2.gz LBAUNLWAIMREKI-MSXFZWOLSA-N 0 0 457.342 6.408 50 30 JKEARN Cc1nn(-c2ccccc2)c(CSc2nnc(-c3cccs3)n2-c2ccccc2)c1C#N ZINC000013150288 527546193 /nfs/dbraw/zinc/54/61/93/527546193.db2.gz RBMCMIMOJPNWPE-UHFFFAOYSA-N 0 0 454.584 5.654 50 30 JKEARN Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1SCc1cccc(C(F)(F)F)c1 ZINC000003128565 527550205 /nfs/dbraw/zinc/55/02/05/527550205.db2.gz XKPDLSCQVBDMAM-UHFFFAOYSA-N 0 0 495.395 6.281 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 ZINC000009053581 527553633 /nfs/dbraw/zinc/55/36/33/527553633.db2.gz FMQSUVLCHALOFP-NFQMXDRXSA-N 0 0 463.537 5.550 50 30 JKEARN Cc1nn(-c2ccccc2)c2sc(C(=O)C(C#N)c3nc4ccccc4n3Cc3ccccc3)cc12 ZINC000012523741 527557927 /nfs/dbraw/zinc/55/79/27/527557927.db2.gz TWHWQXDKECKOEE-HSZRJFAPSA-N 0 0 487.588 6.284 50 30 JKEARN O=C(CN1CCN(CCOc2ccccc2Cl)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000023257773 527588153 /nfs/dbraw/zinc/58/81/53/527588153.db2.gz IOYLKWPKXMYKLY-UHFFFAOYSA-N 0 0 492.979 5.026 50 30 JKEARN O=C(/C(=C/c1ccc(-c2ccc(SC(F)F)cc2)o1)c1nc2ccccc2s1)c1ccccc1 ZINC000015905965 527590845 /nfs/dbraw/zinc/59/08/45/527590845.db2.gz VJJBQMJHZUGESA-PGMHBOJBSA-N 0 0 489.568 8.295 50 30 JKEARN O=C(C=CC=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 ZINC000010059141 527596810 /nfs/dbraw/zinc/59/68/10/527596810.db2.gz MVBJOPFCTMLMEY-GMRPVLNISA-N 0 0 488.381 5.412 50 30 JKEARN O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc(OCc2ccccc2)cc1 ZINC000008763627 527603290 /nfs/dbraw/zinc/60/32/90/527603290.db2.gz QJEFBRPABXWBOO-SDNWHVSQSA-N 0 0 482.885 8.094 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009019365 527603572 /nfs/dbraw/zinc/60/35/72/527603572.db2.gz JWWURJMPVRCVKR-PKNBQFBNSA-N 0 0 464.271 6.773 50 30 JKEARN O=C(/C=C/c1ccc(F)cc1)c1ccc(/N=C/c2ccc(OC(=O)c3cccc4ccccc43)cc2)cc1 ZINC000012360355 527611176 /nfs/dbraw/zinc/61/11/76/527611176.db2.gz HRAGALYOKPWTLM-RQWBJAGISA-N 0 0 499.541 7.845 50 30 JKEARN O=C(/C=C/c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)cc1)c1ccc(F)cc1 ZINC000009335046 527611893 /nfs/dbraw/zinc/61/18/93/527611893.db2.gz ZTFMMUGDJVNHKI-QQTSDUCRSA-N 0 0 482.505 7.356 50 30 JKEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 ZINC000008922970 527621124 /nfs/dbraw/zinc/62/11/24/527621124.db2.gz MPIONCCIMFOGPO-VYRVQILBSA-N 0 0 496.346 5.129 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C1=C(O)C=Cc1ccccc1 ZINC000009461027 527630639 /nfs/dbraw/zinc/63/06/39/527630639.db2.gz CHRGKAPEURNTEW-PZVJUEDKSA-N 0 0 467.418 6.027 50 30 JKEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21 ZINC000010494566 527631105 /nfs/dbraw/zinc/63/11/05/527631105.db2.gz YOQSLMCCRJHOCC-DWOOMVRVSA-N 0 0 496.788 5.510 50 30 JKEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 ZINC000008922825 527631245 /nfs/dbraw/zinc/63/12/45/527631245.db2.gz XMFJFNWHZGBXLV-CUVMYHFPSA-N 0 0 452.337 5.400 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C(O)C=Cc1ccccc1 ZINC000009357923 527631381 /nfs/dbraw/zinc/63/13/81/527631381.db2.gz XTRWDAGZJMWUSW-YAOQVBECSA-N 0 0 467.418 6.027 50 30 JKEARN O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000009047550 527633547 /nfs/dbraw/zinc/63/35/47/527633547.db2.gz QBXBDNPTXIWDCG-LMKPGGDOSA-N 0 0 460.869 5.442 50 30 JKEARN O=C(/C=C1/S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009892277 527651662 /nfs/dbraw/zinc/65/16/62/527651662.db2.gz VIWRAEWPHFWTEA-MDJVAVCCSA-N 0 0 461.974 5.494 50 30 JKEARN O=C(/C=C\S/C=C\C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000033432669 527652736 /nfs/dbraw/zinc/65/27/36/527652736.db2.gz JLHVCFNFWVYAGK-HWAYABPNSA-N 0 0 452.167 6.038 50 30 JKEARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000033388974 527655829 /nfs/dbraw/zinc/65/58/29/527655829.db2.gz UODBONVEQRLEMD-JYRVWZFOSA-N 0 0 475.298 5.762 50 30 JKEARN O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccc2ccccc21)c1ccc(Br)cc1 ZINC000033370876 527659732 /nfs/dbraw/zinc/65/97/32/527659732.db2.gz TWRVTABSDZOXKW-SDXDJHTJSA-N 0 0 479.377 7.351 50 30 JKEARN O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(NC2=NCCCS2)cc1 ZINC000033709368 527659767 /nfs/dbraw/zinc/65/97/67/527659767.db2.gz LXTMZKMCKVJGCG-KAMYIIQDSA-N 0 0 470.623 6.211 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1cccc(Cl)c1 ZINC000032943260 527660459 /nfs/dbraw/zinc/66/04/59/527660459.db2.gz SXLQHSCHXYVTMX-UHFFFAOYSA-N 0 0 495.808 6.024 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(F)c1)c1cccc(Br)c1 ZINC000032943470 527660595 /nfs/dbraw/zinc/66/05/95/527660595.db2.gz BOPUWVOIKAUSBW-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN O=C(N=CNNc1ccccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000012338540 527660954 /nfs/dbraw/zinc/66/09/54/527660954.db2.gz OJPGQUYKTOLLNC-UHFFFAOYSA-N 0 0 469.769 5.007 50 30 JKEARN O=C(C=NCc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1cccc(C(F)(F)F)c1 ZINC000001397903 527671489 /nfs/dbraw/zinc/67/14/89/527671489.db2.gz XJTGZZDZPWYYTO-VPUKRXIYSA-N 0 0 452.354 6.213 50 30 JKEARN FC(F)(F)c1cc(/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc(C(F)(F)F)c1 ZINC000002077409 527679529 /nfs/dbraw/zinc/67/95/29/527679529.db2.gz JPTJBGZIRLXXKV-QFDQHJFZSA-N 0 0 492.246 8.361 50 30 JKEARN FC(F)(F)c1cc(-c2ccc(/C=N/OCc3c(Cl)cccc3Cl)o2)cc(C(F)(F)F)c1 ZINC000003162334 527679841 /nfs/dbraw/zinc/67/98/41/527679841.db2.gz WUBXPDYFPCMUES-GESPGMLMSA-N 0 0 482.207 7.842 50 30 JKEARN FC(F)(F)c1ccc(-n2cccc2CN=Nc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1 ZINC000012369309 527680996 /nfs/dbraw/zinc/68/09/96/527680996.db2.gz CBVGHTWRZBCQRV-ORBVJSQLSA-N 0 0 466.212 7.268 50 30 JKEARN FC(F)(F)c1cccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)c1 ZINC000016398763 527684502 /nfs/dbraw/zinc/68/45/02/527684502.db2.gz LPOIQWIJILEYRC-RHANQZHGSA-N 0 0 499.541 5.577 50 30 JKEARN CC1(C)Cc2nc(SCC(=O)c3ccc(Cl)c(Cl)c3)c(C#N)c(-c3cccnc3)c2C(=O)C1 ZINC000095947278 534961253 /nfs/dbraw/zinc/96/12/53/534961253.db2.gz IHDBQARHJYWVGD-UHFFFAOYSA-N 0 0 496.419 6.452 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102368904 534967740 /nfs/dbraw/zinc/96/77/40/534967740.db2.gz STPNJRSIZRAZIB-ZHHPLPSFSA-N 0 0 497.378 5.798 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102368603 534968421 /nfs/dbraw/zinc/96/84/21/534968421.db2.gz NWIOEWSNJDUPFQ-CZNAVJSXSA-N 0 0 484.596 5.788 50 30 JKEARN CCCCCCCC(=O)N(CCCOCC)CC(=O)N(Cc1cccn1C)Cc1ccccc1 ZINC000103087826 534980304 /nfs/dbraw/zinc/98/03/04/534980304.db2.gz GINGUEZNNJZPKB-UHFFFAOYSA-N 0 0 469.670 5.170 50 30 JKEARN CCCCCCCC(=O)N1CCC[C@@H]1C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102992150 534980355 /nfs/dbraw/zinc/98/03/55/534980355.db2.gz HMBIXQMOHVIMRL-QGZVFWFLSA-N 0 0 479.444 5.258 50 30 JKEARN CCCCCCCCCCCCCC(=O)N1CCC(C(=O)NCCNC(=O)c2ccccc2)CC1 ZINC000103000732 534983559 /nfs/dbraw/zinc/98/35/59/534983559.db2.gz AERCBMUQQMPKAK-UHFFFAOYSA-N 0 0 485.713 5.472 50 30 JKEARN CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1 ZINC000102654099 534983873 /nfs/dbraw/zinc/98/38/73/534983873.db2.gz AIXOHVGPXAYSGE-RYRVMRHHSA-N 0 0 489.656 7.057 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)Nc1ccc2[nH]cc(CCN3CCOCC3)c2c1 ZINC000103001165 534984245 /nfs/dbraw/zinc/98/42/45/534984245.db2.gz RAACTCGMNLXBSE-UHFFFAOYSA-N 0 0 483.741 7.462 50 30 JKEARN CCCCCCCCCCCCNC(=S)C(=S)NCCCCCCCCCCCC ZINC000095738650 534984294 /nfs/dbraw/zinc/98/42/94/534984294.db2.gz MQCQUDOKUAAVFO-UHFFFAOYSA-N 0 0 456.850 8.662 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000102722077 534984812 /nfs/dbraw/zinc/98/48/12/534984812.db2.gz RLCGFGLESMXZQU-MPFGFTFXSA-N 0 0 498.623 6.477 50 30 JKEARN CCCCCCCOc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000102687622 534987145 /nfs/dbraw/zinc/98/71/45/534987145.db2.gz PHWUFZGNULTRPU-POURPWNDSA-N 0 0 470.613 7.287 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1ccc(Cl)cc1 ZINC000103085912 535261473 /nfs/dbraw/zinc/26/14/73/535261473.db2.gz RNILBVOGATZJSC-VORAFHTJSA-N 0 0 464.443 6.768 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102878977 535285013 /nfs/dbraw/zinc/28/50/13/535285013.db2.gz AAWQICWMNRBFHK-YFVVEFNMSA-N 0 0 497.591 5.463 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102770904 535373837 /nfs/dbraw/zinc/37/38/37/535373837.db2.gz AFNGIQRNZACZSV-FGEDTZIGSA-N 0 0 481.592 5.798 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102692176 535416669 /nfs/dbraw/zinc/41/66/69/535416669.db2.gz GMKSGPJCNPBPCF-ZHHPLPSFSA-N 0 0 488.565 5.785 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102882509 535442878 /nfs/dbraw/zinc/44/28/78/535442878.db2.gz JLSQMRPUPNEHNW-JBCNATCCSA-N 0 0 492.578 5.391 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102873390 535442937 /nfs/dbraw/zinc/44/29/37/535442937.db2.gz WZHBUVXTXIVKAZ-ZHHPLPSFSA-N 0 0 488.540 5.769 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102528512 535443237 /nfs/dbraw/zinc/44/32/37/535443237.db2.gz SKZSJRNPKMUXQU-JBCNATCCSA-N 0 0 476.579 5.691 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102876295 535443277 /nfs/dbraw/zinc/44/32/77/535443277.db2.gz HTCZOPKWYZMJKR-NXLSWJSLSA-N 0 0 484.577 5.938 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102733507 535827783 /nfs/dbraw/zinc/82/77/83/535827783.db2.gz IZXYUGRLYMWQOO-MOBKVPTQSA-N 0 0 474.538 5.395 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000102706775 535827957 /nfs/dbraw/zinc/82/79/57/535827957.db2.gz NXEPMSPUUNCPCC-AYWGPLOBSA-N 0 0 472.541 5.933 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102701177 535828938 /nfs/dbraw/zinc/82/89/38/535828938.db2.gz NBWHFKJFNZAVJF-NXLSWJSLSA-N 0 0 486.593 6.510 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102719569 535829269 /nfs/dbraw/zinc/82/92/69/535829269.db2.gz BJIJTEDDNBIVRB-MOBKVPTQSA-N 0 0 458.514 5.624 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102711379 535829507 /nfs/dbraw/zinc/82/95/07/535829507.db2.gz LNXPQOUNOGRGSX-HOGKFDNTSA-N 0 0 485.521 5.393 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102700638 535829819 /nfs/dbraw/zinc/82/98/19/535829819.db2.gz KNJHTAUEFIECJX-ZHHPLPSFSA-N 0 0 488.996 6.447 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102715225 535830292 /nfs/dbraw/zinc/83/02/92/535830292.db2.gz JXFDJLNHAYPZDI-NPJIAGGLSA-N 0 0 496.632 6.783 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102713899 535830566 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CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)sc2C1 ZINC000000638237 553722372 /nfs/dbraw/zinc/72/23/72/553722372.db2.gz XVXYVIDFGOOQMX-HNNXBMFYSA-N 0 0 451.621 5.287 50 30 JKEARN COc1ccc(CCNc2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n32)cc1OC ZINC000000639651 553723177 /nfs/dbraw/zinc/72/31/77/553723177.db2.gz OGGYEKJPYAPKDO-UHFFFAOYSA-N 0 0 476.580 5.930 50 30 JKEARN N#Cc1ccccc1NC(=O)Nc1ccc(Cc2ccc(NC(=O)Nc3ccccc3C#N)cc2)cc1 ZINC000000640977 553723693 /nfs/dbraw/zinc/72/36/93/553723693.db2.gz IAEJDGROKDWOHJ-UHFFFAOYSA-N 0 0 486.535 6.309 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(CC)cc2c1=O ZINC000000641599 553723896 /nfs/dbraw/zinc/72/38/96/553723896.db2.gz AFQKEZACJVFTKX-UHFFFAOYSA-N 0 0 454.404 5.244 50 30 JKEARN CCc1c(C)sc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C#N ZINC000000646561 553727731 /nfs/dbraw/zinc/72/77/31/553727731.db2.gz KQDUYYYJVUVGKG-UHFFFAOYSA-N 0 0 452.483 5.290 50 30 JKEARN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)c(Cl)c2)N3)cc1 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/nfs/dbraw/zinc/74/05/36/553740536.db2.gz JPGNGTDQURXASD-LBPRGKRZSA-N 0 0 490.576 5.640 50 30 JKEARN COC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc32)c(C#N)c1C ZINC000000668163 553743834 /nfs/dbraw/zinc/74/38/34/553743834.db2.gz JJDAVSBVEQNLEB-UHFFFAOYSA-N 0 0 461.930 5.836 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000000669566 553744412 /nfs/dbraw/zinc/74/44/12/553744412.db2.gz FOYAGCWCFXBYNI-SANMLTNESA-N 0 0 471.513 6.018 50 30 JKEARN COc1ccc(/C=N/c2ccc(Oc3ccc(/N=C/c4ccc(OC)c(O)c4)cc3)cc2)cc1O ZINC000000671801 553745914 /nfs/dbraw/zinc/74/59/14/553745914.db2.gz BGEFBXLLDHQJDB-YAGSLNJISA-N 0 0 468.509 6.409 50 30 JKEARN C=CCn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccccc1Cl ZINC000000672773 553746173 /nfs/dbraw/zinc/74/61/73/553746173.db2.gz CZQJBDOOEQPNOJ-UHFFFAOYSA-N 0 0 464.978 5.581 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Br)s2)cc1 ZINC000000672594 553746238 /nfs/dbraw/zinc/74/62/38/553746238.db2.gz QEGDCNLTYXOKIF-MYYSRTQBSA-N 0 0 481.415 6.499 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000000673681 553746706 /nfs/dbraw/zinc/74/67/06/553746706.db2.gz WQOBWRSZOWXOIK-AREMUKBSSA-N 0 0 493.575 5.580 50 30 JKEARN CCN(CC)c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c(O)c1 ZINC000000673820 553746969 /nfs/dbraw/zinc/74/69/69/553746969.db2.gz LDTGTWHJEUMMDZ-WPWMEQJKSA-N 0 0 465.619 5.715 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(OC)c1OC ZINC000000678617 553751815 /nfs/dbraw/zinc/75/18/15/553751815.db2.gz VTNYSRDXSOOTAY-CHAGWJKLSA-N 0 0 490.987 6.345 50 30 biogenic,in-vitro JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(-c3cccc(Cl)c3)o2)c1 ZINC000000679963 553753062 /nfs/dbraw/zinc/75/30/62/553753062.db2.gz PPQHEXDSXBFIMU-SANMLTNESA-N 0 0 473.960 5.910 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000000682635 553754654 /nfs/dbraw/zinc/75/46/54/553754654.db2.gz MZBSDRDMSLSRIA-AREMUKBSSA-N 0 0 467.525 6.052 50 30 JKEARN C=CCc1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1C#N ZINC000000683546 553754979 /nfs/dbraw/zinc/75/49/79/553754979.db2.gz QWTFULRRQZEIBQ-IWIPYMOSSA-N 0 0 481.577 5.137 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1c(Cl)cccc1Cl ZINC000000687254 553756779 /nfs/dbraw/zinc/75/67/79/553756779.db2.gz ZAHMJQZXBHKLGS-UHFFFAOYSA-N 0 0 499.390 6.709 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000000688523 553758127 /nfs/dbraw/zinc/75/81/27/553758127.db2.gz HUOKSJYYEFDRGI-KUHUBIRLSA-N 0 0 458.341 5.241 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)n1 ZINC000000688616 553758372 /nfs/dbraw/zinc/75/83/72/553758372.db2.gz BPHCQRORSSKORX-HHHXNRCGSA-N 0 0 465.553 5.789 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Br)s2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000689030 553758629 /nfs/dbraw/zinc/75/86/29/553758629.db2.gz ABNRVJKBCAEBES-FQEVSTJZSA-N 0 0 472.408 5.148 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3C#N)n2)cc1 ZINC000000689415 553758880 /nfs/dbraw/zinc/75/88/80/553758880.db2.gz LRIHRKPPTQICKG-UHFFFAOYSA-N 0 0 468.460 5.250 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(COc4ccc(F)cc4)o3)sc2C1 ZINC000000695532 553760228 /nfs/dbraw/zinc/76/02/28/553760228.db2.gz NCLYXTKBNNQXPH-OAHLLOKOSA-N 0 0 452.551 6.334 50 30 JKEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000000702475 553761049 /nfs/dbraw/zinc/76/10/49/553761049.db2.gz HWJZMVZXKXXKPV-NRFANRHFSA-N 0 0 459.571 5.025 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)cc3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000000702586 553761288 /nfs/dbraw/zinc/76/12/88/553761288.db2.gz HEYOGYIAHJZSNG-HHHXNRCGSA-N 0 0 485.580 5.532 50 30 JKEARN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C ZINC000000702684 553761341 /nfs/dbraw/zinc/76/13/41/553761341.db2.gz ALJNBVUDYWDWDO-RUZDIDTESA-N 0 0 493.531 5.631 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000000702764 553761676 /nfs/dbraw/zinc/76/16/76/553761676.db2.gz CTQBMWJOSBJIJE-XMMPIXPASA-N 0 0 459.542 5.754 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000702751 553761682 /nfs/dbraw/zinc/76/16/82/553761682.db2.gz MCFVHHAQMZTJNI-AHWVRZQESA-N 0 0 487.527 5.162 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000702750 553761712 /nfs/dbraw/zinc/76/17/12/553761712.db2.gz MCFVHHAQMZTJNI-AOYPEHQESA-N 0 0 487.527 5.162 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000000703128 553762371 /nfs/dbraw/zinc/76/23/71/553762371.db2.gz OHVMOUIZIBFASN-DEOSSOPVSA-N 0 0 496.544 6.148 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000000707258 553764096 /nfs/dbraw/zinc/76/40/96/553764096.db2.gz XTTVWRBIRHFNEK-UHFFFAOYSA-N 0 0 472.537 6.017 50 30 JKEARN CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12 ZINC000000707381 553764331 /nfs/dbraw/zinc/76/43/31/553764331.db2.gz QNFZLXMQWXDJRV-UXJBYQTMSA-N 0 0 495.884 5.283 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1 ZINC000000707915 553764607 /nfs/dbraw/zinc/76/46/07/553764607.db2.gz JKGFWLWSFRXFOO-RXFWQSSRSA-N 0 0 463.549 5.395 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000000708249 553764938 /nfs/dbraw/zinc/76/49/38/553764938.db2.gz OXSJJHTYAPZJSG-FPTDNZKUSA-N 0 0 476.787 6.181 50 30 JKEARN COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC ZINC000000709523 553765416 /nfs/dbraw/zinc/76/54/16/553765416.db2.gz DLADOAYNOOCYAW-MRDQGFSESA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1 ZINC000000709551 553765611 /nfs/dbraw/zinc/76/56/11/553765611.db2.gz HHNXCEHQFRCPMZ-SOKVYYICSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)cc1 ZINC000000709602 553765619 /nfs/dbraw/zinc/76/56/19/553765619.db2.gz NIVRUGCPUFLHMO-DNOBIOAJSA-N 0 0 456.567 6.117 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC(C)C)cc1OC ZINC000000709700 553765630 /nfs/dbraw/zinc/76/56/30/553765630.db2.gz NAJZQLGAXXCHNT-WENCNXQZSA-N 0 0 484.596 6.471 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC)cc1OC ZINC000000709674 553765642 /nfs/dbraw/zinc/76/56/42/553765642.db2.gz FXENSCIJOFHWHY-WRHNGFHOSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000000709548 553765651 /nfs/dbraw/zinc/76/56/51/553765651.db2.gz SXBAXNMJXXZIDI-WTYVLRPYSA-N 0 0 454.526 5.600 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)cc(OC)c1O ZINC000000709615 553765687 /nfs/dbraw/zinc/76/56/87/553765687.db2.gz RCAUWRILWVSLSD-OQRWROFFSA-N 0 0 486.524 5.118 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)cc1OC ZINC000000709938 553765902 /nfs/dbraw/zinc/76/59/02/553765902.db2.gz DVSIYWDOMYVZHA-CHAGWJKLSA-N 0 0 462.496 5.962 50 30 JKEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)cc1Cl ZINC000000710513 553766116 /nfs/dbraw/zinc/76/61/16/553766116.db2.gz DSLMMZHSMRLMPU-LAJDHHRJSA-N 0 0 488.343 5.406 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc(-c3ccccc3)cc2c1=O ZINC000000710367 553766167 /nfs/dbraw/zinc/76/61/67/553766167.db2.gz MMLVQWRFKDJPKF-UHFFFAOYSA-N 0 0 463.584 5.050 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000000712425 553767300 /nfs/dbraw/zinc/76/73/00/553767300.db2.gz ZDLDTNDFVNYFMO-UHFFFAOYSA-N 0 0 485.407 7.654 50 30 JKEARN COc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 ZINC000000713080 553767495 /nfs/dbraw/zinc/76/74/95/553767495.db2.gz VUXPXGLIMJWIGO-UHFFFAOYSA-N 0 0 459.380 5.858 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2sc3c(c2c1=O)CCC3 ZINC000000715654 553768565 /nfs/dbraw/zinc/76/85/65/553768565.db2.gz REPKBFULLGUXCC-UHFFFAOYSA-N 0 0 493.629 5.654 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000000716172 553768734 /nfs/dbraw/zinc/76/87/34/553768734.db2.gz BEBMLLNZJUDSIT-RUZDIDTESA-N 0 0 496.003 5.705 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000000717366 553769319 /nfs/dbraw/zinc/76/93/19/553769319.db2.gz RAXUPLCJGBXASB-JHOBJCJYSA-N 0 0 474.560 6.802 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000000717491 553769575 /nfs/dbraw/zinc/76/95/75/553769575.db2.gz JUISVYCQDRDJNL-VFNWGFHPSA-N 0 0 461.505 5.692 50 30 JKEARN COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1 ZINC000000718078 553769814 /nfs/dbraw/zinc/76/98/14/553769814.db2.gz FCXMYSOIAGWBFT-RKOGDMNLSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccc(OC)c1 ZINC000000718132 553770141 /nfs/dbraw/zinc/77/01/41/553770141.db2.gz IJKOFADPWMNLLG-CHJDUVSTSA-N 0 0 466.581 6.314 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccs3)CC(=O)C2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000000718099 553770157 /nfs/dbraw/zinc/77/01/57/553770157.db2.gz ALJFDROAVDRWKD-QLXKLKPCSA-N 0 0 496.554 7.078 50 30 JKEARN O=C(Cc1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1cccs1 ZINC000000718118 553770259 /nfs/dbraw/zinc/77/02/59/553770259.db2.gz KPACZAZGZJXFKY-GTYOFVGBSA-N 0 0 490.628 6.891 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000000718264 553770444 /nfs/dbraw/zinc/77/04/44/553770444.db2.gz YWWPINNDSJTXMZ-RNWIMVQKSA-N 0 0 492.575 5.784 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(O)c2)cc1Br ZINC000000719242 553770820 /nfs/dbraw/zinc/77/08/20/553770820.db2.gz VRZOPKITVYWQQW-OAQYLSRUSA-N 0 0 464.315 5.246 50 30 JKEARN CC(C)C(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1ccncc1 ZINC000000719216 553770892 /nfs/dbraw/zinc/77/08/92/553770892.db2.gz FUQXYRNPIYZOII-WVXBCFDCSA-N 0 0 493.651 6.936 50 30 JKEARN CC(C)C(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1ccncc1 ZINC000000719215 553770919 /nfs/dbraw/zinc/77/09/19/553770919.db2.gz FUQXYRNPIYZOII-JHOBJCJYSA-N 0 0 493.651 6.936 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719594 553771232 /nfs/dbraw/zinc/77/12/32/553771232.db2.gz BBYDIRZLCGIKBG-UHFFFAOYSA-N 0 0 455.536 5.082 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719613 553771484 /nfs/dbraw/zinc/77/14/84/553771484.db2.gz IPDSSIRAFHBSCQ-UHFFFAOYSA-N 0 0 487.606 6.096 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2cccc(F)c2)cc1 ZINC000000720399 553771997 /nfs/dbraw/zinc/77/19/97/553771997.db2.gz MWGVHSOXKNUHFL-QFIPXVFZSA-N 0 0 496.332 5.688 50 30 JKEARN COc1cc([C@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000000720607 553772219 /nfs/dbraw/zinc/77/22/19/553772219.db2.gz JWKLRGWJBXPOJR-NDEPHWFRSA-N 0 0 462.549 6.387 50 30 JKEARN COc1cc(/C=N/c2ccc(NC(C)=O)cc2)cc(Br)c1OCc1ccccc1 ZINC000000726828 553774243 /nfs/dbraw/zinc/77/42/43/553774243.db2.gz SKSULVXTJVWJHF-AFUMVMLFSA-N 0 0 453.336 5.746 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000000726531 553774258 /nfs/dbraw/zinc/77/42/58/553774258.db2.gz SOVKNNXDXIRRLC-DEOSSOPVSA-N 0 0 491.584 5.060 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1Br ZINC000000726534 553774304 /nfs/dbraw/zinc/77/43/04/553774304.db2.gz KZSCQMYUGNGALB-HSZRJFAPSA-N 0 0 482.374 5.169 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccc(I)c1)Nc1ccccc1N2 ZINC000000729484 553775258 /nfs/dbraw/zinc/77/52/58/553775258.db2.gz UHJDUAUZASZCQZ-CMJOXMDJSA-N 0 0 498.389 6.332 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC ZINC000000729491 553775276 /nfs/dbraw/zinc/77/52/76/553775276.db2.gz BRFJDWFXQRLKHK-CRYYWNKWSA-N 0 0 490.987 6.345 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781216 553779339 /nfs/dbraw/zinc/77/93/39/553779339.db2.gz BQKBXYUIRHQGFH-CRICUBBOSA-N 0 0 489.593 5.415 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC ZINC000000781251 553779351 /nfs/dbraw/zinc/77/93/51/553779351.db2.gz HWAJYZSKDVLBHP-QMHKHESXSA-N 0 0 467.587 5.079 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781219 553779401 /nfs/dbraw/zinc/77/94/01/553779401.db2.gz BQKBXYUIRHQGFH-GKVSMKOHSA-N 0 0 489.593 5.415 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1c(F)cccc1Cl ZINC000000781334 553779587 /nfs/dbraw/zinc/77/95/87/553779587.db2.gz YMFASRWXTDUTSP-DXPJPUQTSA-N 0 0 499.966 5.421 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781685 553779888 /nfs/dbraw/zinc/77/98/88/553779888.db2.gz YCVQUWNUZAKVLP-FQRUVTKNSA-N 0 0 473.569 5.992 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2cccs2)cc1 ZINC000000781684 553779919 /nfs/dbraw/zinc/77/99/19/553779919.db2.gz BAVQILLWTOOIGC-QYBDOPJKSA-N 0 0 491.634 5.923 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1 ZINC000000781630 553779929 /nfs/dbraw/zinc/77/99/29/553779929.db2.gz GEZUYJWXMVRHHQ-UZTOHYMASA-N 0 0 475.560 5.682 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 ZINC000000781631 553779935 /nfs/dbraw/zinc/77/99/35/553779935.db2.gz GEZUYJWXMVRHHQ-PPHZAIPVSA-N 0 0 475.560 5.682 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781686 553779962 /nfs/dbraw/zinc/77/99/62/553779962.db2.gz YCVQUWNUZAKVLP-IBVKSMDESA-N 0 0 473.569 5.992 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781703 553780259 /nfs/dbraw/zinc/78/02/59/553780259.db2.gz FTUZWDGZDCZPJY-NIYFSFCBSA-N 0 0 475.635 5.957 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000000797893 553783103 /nfs/dbraw/zinc/78/31/03/553783103.db2.gz LJQRCDBWUAAJTR-NRFANRHFSA-N 0 0 466.320 5.995 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000000797892 553783182 /nfs/dbraw/zinc/78/31/82/553783182.db2.gz LJQRCDBWUAAJTR-OAQYLSRUSA-N 0 0 466.320 5.995 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)cc1 ZINC000000808761 553785073 /nfs/dbraw/zinc/78/50/73/553785073.db2.gz DNJSOFUUTTWBAD-OQRWROFFSA-N 0 0 474.944 6.057 50 30 JKEARN COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000000808766 553785093 /nfs/dbraw/zinc/78/50/93/553785093.db2.gz KAJZHXDCDJYRMQ-HMILPKGGSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O ZINC000000812940 553785331 /nfs/dbraw/zinc/78/53/31/553785331.db2.gz BNABLINVLUQUQD-LMKMVOKYSA-N 0 0 491.385 6.143 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000828103 553789513 /nfs/dbraw/zinc/78/95/13/553789513.db2.gz DWMSOXVDKIPBFC-UHFFFAOYSA-N 0 0 475.379 5.564 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000844254 553794880 /nfs/dbraw/zinc/79/48/80/553794880.db2.gz CWHBUALGZFESHF-HHHXNRCGSA-N 0 0 458.602 5.287 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000000844143 553794887 /nfs/dbraw/zinc/79/48/87/553794887.db2.gz CMDPTNMZFPWNDY-HXOBKFHXSA-N 0 0 456.369 5.918 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000000853719 553799384 /nfs/dbraw/zinc/79/93/84/553799384.db2.gz ZLGFRQDQXPSRLJ-RBTNQOKQSA-N 0 0 487.596 5.638 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000000856596 553800609 /nfs/dbraw/zinc/80/06/09/553800609.db2.gz KTWFTMYZABQFJW-KWMCUTETSA-N 0 0 486.568 5.701 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(F)cc1)[C@H]2c1cccs1 ZINC000000857612 553800954 /nfs/dbraw/zinc/80/09/54/553800954.db2.gz SOEJNSCNNDTEER-SANMLTNESA-N 0 0 460.574 6.273 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000861228 553801864 /nfs/dbraw/zinc/80/18/64/553801864.db2.gz SUQWTUNJJNSLTP-YWEHKCAJSA-N 0 0 464.565 5.229 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000000861407 553802167 /nfs/dbraw/zinc/80/21/67/553802167.db2.gz MHTZYNYKCHSJND-KMRXNPHXSA-N 0 0 487.596 5.551 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000861377 553802202 /nfs/dbraw/zinc/80/22/02/553802202.db2.gz BTOCGHPSDSNZPH-SIBVEZHUSA-N 0 0 477.988 5.893 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1 ZINC000000861502 553802472 /nfs/dbraw/zinc/80/24/72/553802472.db2.gz WKJGERUUAGCWQB-NFQMXDRXSA-N 0 0 475.585 5.265 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC(C)C ZINC000000863517 553803794 /nfs/dbraw/zinc/80/37/94/553803794.db2.gz XDPOBNBWRKUZCF-WINIVTDRSA-N 0 0 491.584 5.026 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Cl ZINC000000863541 553803877 /nfs/dbraw/zinc/80/38/77/553803877.db2.gz ZRRYAKYZJSPKEO-NSYGIPOTSA-N 0 0 481.976 5.282 50 30 JKEARN N#Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 ZINC000000865790 553804848 /nfs/dbraw/zinc/80/48/48/553804848.db2.gz WXGRCMIFUXXSRJ-OCCSQVGLSA-N 0 0 496.312 5.491 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2cccs2)N3)c1C#N ZINC000000866727 553805933 /nfs/dbraw/zinc/80/59/33/553805933.db2.gz TUPVXPRELFTDSZ-BBRMVZONSA-N 0 0 465.526 5.661 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N3)CCCCC2 ZINC000000866729 553805940 /nfs/dbraw/zinc/80/59/40/553805940.db2.gz DRWBTEJWGSWYLE-KDOFPFPSSA-N 0 0 491.564 6.059 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000000870776 553808977 /nfs/dbraw/zinc/80/89/77/553808977.db2.gz ZQODHEJCJCMZJC-PFBLUPFPSA-N 0 0 479.573 5.309 50 30 JKEARN COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000000872427 553810529 /nfs/dbraw/zinc/81/05/29/553810529.db2.gz BMWOVLUZRQKWAA-HHHXNRCGSA-N 0 0 454.526 5.521 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1OC ZINC000000872449 553810535 /nfs/dbraw/zinc/81/05/35/553810535.db2.gz CQHHCJFZGWIXQF-CHJDUVSTSA-N 0 0 496.607 6.260 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000000872426 553810581 /nfs/dbraw/zinc/81/05/81/553810581.db2.gz BMWOVLUZRQKWAA-MHZLTWQESA-N 0 0 454.526 5.521 50 30 JKEARN N#CCc1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000000877168 553813185 /nfs/dbraw/zinc/81/31/85/553813185.db2.gz ZMJCROHMOCXVFM-UHFFFAOYSA-N 0 0 481.577 5.400 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000000882658 553819287 /nfs/dbraw/zinc/81/92/87/553819287.db2.gz AMLQJBJDOKEESK-RUZDIDTESA-N 0 0 451.522 5.397 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(C(F)(F)F)c2)cc1OC ZINC000000883157 553819996 /nfs/dbraw/zinc/81/99/96/553819996.db2.gz IFNVUMYGUKTOPZ-XRHLQHRESA-N 0 0 494.513 6.702 50 30 JKEARN COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000000883367 553820283 /nfs/dbraw/zinc/82/02/83/553820283.db2.gz KICJLEDQASEMSF-KWMCUTETSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000000883374 553820287 /nfs/dbraw/zinc/82/02/87/553820287.db2.gz KICJLEDQASEMSF-XDBZFTIUSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(NC(C)=O)cc2)cc1OC ZINC000000883344 553820319 /nfs/dbraw/zinc/82/03/19/553820319.db2.gz WYNCTHVMQVRNRF-AFJIDDCJSA-N 0 0 483.568 5.642 50 30 JKEARN Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 ZINC000000887876 553826361 /nfs/dbraw/zinc/82/63/61/553826361.db2.gz PYZPCKRFMKILBB-UHFFFAOYSA-N 0 0 489.988 5.411 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 ZINC000000893732 553830296 /nfs/dbraw/zinc/83/02/96/553830296.db2.gz VYYWWAXUPJIGOM-PZGXJGMVSA-N 0 0 464.565 6.006 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@H]3c3cccs3)C2)cc1 ZINC000000893635 553830308 /nfs/dbraw/zinc/83/03/08/553830308.db2.gz YLJBCKABLOJBIV-GYCJOSAFSA-N 0 0 498.526 6.220 50 30 JKEARN COc1cccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 ZINC000000893730 553830323 /nfs/dbraw/zinc/83/03/23/553830323.db2.gz VYYWWAXUPJIGOM-ZTOMLWHTSA-N 0 0 464.565 6.006 50 30 JKEARN O=C(N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1cccs1)C(F)(F)F ZINC000000893619 553830366 /nfs/dbraw/zinc/83/03/66/553830366.db2.gz JPHMYXDEOGYCSG-QMHKHESXSA-N 0 0 468.500 6.211 50 30 JKEARN COc1cccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 ZINC000000893724 553830408 /nfs/dbraw/zinc/83/04/08/553830408.db2.gz VYYWWAXUPJIGOM-MNNSJKJDSA-N 0 0 464.565 6.006 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H]3c3cccs3)C2)cc1 ZINC000000893628 553830412 /nfs/dbraw/zinc/83/04/12/553830412.db2.gz YLJBCKABLOJBIV-UPCLLVRISA-N 0 0 498.526 6.220 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000000909267 553840878 /nfs/dbraw/zinc/84/08/78/553840878.db2.gz UGFGNXIOYONPMK-DCFHFQCYSA-N 0 0 475.560 5.682 50 30 JKEARN COc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC ZINC000000918010 553848988 /nfs/dbraw/zinc/84/89/88/553848988.db2.gz WNDYHYNDOLUFKI-UHFFFAOYSA-N 0 0 453.442 5.543 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N3)cc1 ZINC000000937253 553874341 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COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)c(Br)c1 ZINC000001140901 553915601 /nfs/dbraw/zinc/91/56/01/553915601.db2.gz ZJKKBWOAIPPDDE-ZUOKHONESA-N 0 0 476.367 5.184 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc4ccccc4s3)nc21 ZINC000001141709 553915678 /nfs/dbraw/zinc/91/56/78/553915678.db2.gz GWNPATSJBSNIIU-QGZVFWFLSA-N 0 0 460.588 5.285 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001140716 553915681 /nfs/dbraw/zinc/91/56/81/553915681.db2.gz OAYBPCOHNBKSAV-GYCJOSAFSA-N 0 0 453.629 6.047 50 30 JKEARN CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001141034 553915685 /nfs/dbraw/zinc/91/56/85/553915685.db2.gz NWWSKWRTDHVZIK-UUOWRZLLSA-N 0 0 467.656 6.437 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000001148909 553916418 /nfs/dbraw/zinc/91/64/18/553916418.db2.gz MRUZRVBJEPZNKI-LVXARBLLSA-N 0 0 455.579 5.950 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3ccccc3c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001148890 553916439 /nfs/dbraw/zinc/91/64/39/553916439.db2.gz GMDWCMAIYKZRIZ-HFZDXXHNSA-N 0 0 457.595 6.215 50 30 JKEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000001147991 553916468 /nfs/dbraw/zinc/91/64/68/553916468.db2.gz VWBWYTIBPZSSAF-HRFSGMKKSA-N 0 0 498.604 5.845 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1OC ZINC000001152007 553917073 /nfs/dbraw/zinc/91/70/73/553917073.db2.gz DGBNRVDBPSDMMN-PPHZAIPVSA-N 0 0 491.584 5.026 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000001152945 553917501 /nfs/dbraw/zinc/91/75/01/553917501.db2.gz QBYNBOMGDUPGQB-OAQYLSRUSA-N 0 0 490.581 5.453 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Br ZINC000001168434 553921542 /nfs/dbraw/zinc/92/15/42/553921542.db2.gz IHTJBLFKLOOBPO-DWXRJYCRSA-N 0 0 475.386 6.437 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Br ZINC000001168435 553921579 /nfs/dbraw/zinc/92/15/79/553921579.db2.gz IHTJBLFKLOOBPO-WXTAPIANSA-N 0 0 475.386 6.437 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001172898 553922926 /nfs/dbraw/zinc/92/29/26/553922926.db2.gz ZBBFPUTUCRMBFQ-JOCHJYFZSA-N 0 0 488.569 5.447 50 30 JKEARN COc1ccc(Br)cc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000001173410 553923377 /nfs/dbraw/zinc/92/33/77/553923377.db2.gz FNSSZBFYOWHYDB-DEOSSOPVSA-N 0 0 463.375 6.315 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000001175079 553925752 /nfs/dbraw/zinc/92/57/52/553925752.db2.gz BSOHFERRGDVHMA-NRFANRHFSA-N 0 0 478.873 6.105 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001175332 553925780 /nfs/dbraw/zinc/92/57/80/553925780.db2.gz NJDNLAXXQYLKLL-DCFHFQCYSA-N 0 0 486.974 6.479 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001175738 553926032 /nfs/dbraw/zinc/92/60/32/553926032.db2.gz RCVRXFPDIHQHQI-QYBDOPJKSA-N 0 0 458.558 5.888 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001175436 553926070 /nfs/dbraw/zinc/92/60/70/553926070.db2.gz VSMGWHOQUJNRJS-KBMIEXCESA-N 0 0 458.558 5.888 50 30 JKEARN COc1ccc(-c2oc(NC(=O)Cc3ccc(OC)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000001175839 553926359 /nfs/dbraw/zinc/92/63/59/553926359.db2.gz GWBOVIGATJTPPI-UHFFFAOYSA-N 0 0 498.535 5.701 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001178135 553927338 /nfs/dbraw/zinc/92/73/38/553927338.db2.gz SLUYCPRINZRGES-PZGXJGMVSA-N 0 0 495.598 5.892 50 30 JKEARN CC(C)CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1cccc(F)c1 ZINC000001178927 553927757 /nfs/dbraw/zinc/92/77/57/553927757.db2.gz RUWOUDIQLMMZAB-YKGWIAGDSA-N 0 0 468.572 6.772 50 30 JKEARN COc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000001180251 553928474 /nfs/dbraw/zinc/92/84/74/553928474.db2.gz YOSZIPMSOVHCMD-SANMLTNESA-N 0 0 494.547 5.088 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001182067 553929337 /nfs/dbraw/zinc/92/93/37/553929337.db2.gz YNHRTDLBKINQBA-MYUZEXMDSA-N 0 0 471.513 5.592 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000001187265 553930615 /nfs/dbraw/zinc/93/06/15/553930615.db2.gz GZODWGLEENPGPY-NDEPHWFRSA-N 0 0 487.596 5.728 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])o1 ZINC000001192070 553930993 /nfs/dbraw/zinc/93/09/93/553930993.db2.gz COQRXWDOTRJAJW-DEOSSOPVSA-N 0 0 457.486 5.645 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001201198 553931447 /nfs/dbraw/zinc/93/14/47/553931447.db2.gz PYUVLCIZCNALHK-NSYGIPOTSA-N 0 0 479.960 5.382 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000001201287 553931458 /nfs/dbraw/zinc/93/14/58/553931458.db2.gz KUDZQGZJKLUFQX-KOSHJBKYSA-N 0 0 480.948 5.561 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1 ZINC000001201322 553931508 /nfs/dbraw/zinc/93/15/08/553931508.db2.gz RNZHJYXIRTXJMA-MBSDFSHPSA-N 0 0 466.375 5.374 50 30 JKEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000001201790 553931957 /nfs/dbraw/zinc/93/19/57/553931957.db2.gz CSHZULPLQVAHQC-AMGIVPHBSA-N 0 0 473.569 5.173 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2Br)cc1 ZINC000001202386 553932303 /nfs/dbraw/zinc/93/23/03/553932303.db2.gz NCPDIMADXNWGEN-HSZRJFAPSA-N 0 0 482.374 5.169 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000001204117 553932739 /nfs/dbraw/zinc/93/27/39/553932739.db2.gz IFRULVALOPGXBF-CJAUYULYSA-N 0 0 465.977 5.662 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)c1 ZINC000001208941 553933023 /nfs/dbraw/zinc/93/30/23/553933023.db2.gz KRVFJFOKMRYXDO-OAQYLSRUSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000001214290 553933378 /nfs/dbraw/zinc/93/33/78/553933378.db2.gz GNKDWJAHLZCIRU-CLYVBNDRSA-N 0 0 494.513 6.702 50 30 JKEARN COc1ccc(Br)cc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000001220938 553934134 /nfs/dbraw/zinc/93/41/34/553934134.db2.gz OUAPUKIAMGRLMR-JOCHJYFZSA-N 0 0 488.422 5.548 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000001221201 553934287 /nfs/dbraw/zinc/93/42/87/553934287.db2.gz ICWUUNLDVIRZSW-QHCPKHFHSA-N 0 0 466.921 5.002 50 30 JKEARN CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1OC(C)=O ZINC000001242142 553937472 /nfs/dbraw/zinc/93/74/72/553937472.db2.gz VBMRCWWDNUXMFG-SANMLTNESA-N 0 0 462.546 5.174 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c(O)ccc3ccccc32)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000001243769 553937502 /nfs/dbraw/zinc/93/75/02/553937502.db2.gz JHBPYCYZHFTARA-LSCMLXDISA-N 0 0 472.636 5.051 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3Cl)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000001261081 553937767 /nfs/dbraw/zinc/93/77/67/553937767.db2.gz YHUPLGOEEUCBGL-NGOKVRLYSA-N 0 0 456.973 6.569 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000001282881 553940077 /nfs/dbraw/zinc/94/00/77/553940077.db2.gz KZTBAOTVZPEXIZ-FQEVSTJZSA-N 0 0 467.938 5.154 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)cc1OC ZINC000001282870 553940117 /nfs/dbraw/zinc/94/01/17/553940117.db2.gz VZVCNHYVMGHPHD-JOCHJYFZSA-N 0 0 482.993 5.263 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)cc1 ZINC000001282853 553940199 /nfs/dbraw/zinc/94/01/99/553940199.db2.gz RFEFSPZBVXRPDV-NRFANRHFSA-N 0 0 452.967 5.254 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1Cl ZINC000001308234 553941162 /nfs/dbraw/zinc/94/11/62/553941162.db2.gz MNFIKODFDLQVFW-JOCHJYFZSA-N 0 0 481.976 5.409 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC(Sc2ccccn2)=C1CS(=O)(=O)c1ccccc1 ZINC000001405111 553966417 /nfs/dbraw/zinc/96/64/17/553966417.db2.gz KKLCSPGHTAQTHB-SFHVURJKSA-N 0 0 470.015 5.702 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 ZINC000001409178 553966597 /nfs/dbraw/zinc/96/65/97/553966597.db2.gz WSGRMZHZXFIYGB-YUDQIZAISA-N 0 0 480.608 6.560 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccc(Cl)c1 ZINC000001409583 553966675 /nfs/dbraw/zinc/96/66/75/553966675.db2.gz OXZYGFKXDFQNSL-LGGPFLRQSA-N 0 0 471.000 6.959 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1Cl ZINC000001409590 553966691 /nfs/dbraw/zinc/96/66/91/553966691.db2.gz ODFPWFZEARFNDP-WTYVLRPYSA-N 0 0 456.973 6.569 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)cc1 ZINC000001411026 553966815 /nfs/dbraw/zinc/96/68/15/553966815.db2.gz DMBKXEDWTTTWID-HHHXNRCGSA-N 0 0 496.563 5.396 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 ZINC000001413470 553967815 /nfs/dbraw/zinc/96/78/15/553967815.db2.gz JCXGAQSTZULLTO-DEOSSOPVSA-N 0 0 491.374 6.296 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000001413469 553967901 /nfs/dbraw/zinc/96/79/01/553967901.db2.gz QMLLDIPHGCUPQK-RUZDIDTESA-N 0 0 486.955 5.651 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000001413446 553967944 /nfs/dbraw/zinc/96/79/44/553967944.db2.gz JPDRBVQYYHSTSR-DEOSSOPVSA-N 0 0 474.919 5.781 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001414696 553968364 /nfs/dbraw/zinc/96/83/64/553968364.db2.gz DKECUFNGXQKCOB-RUZDIDTESA-N 0 0 454.501 5.436 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001413522 553968391 /nfs/dbraw/zinc/96/83/91/553968391.db2.gz JGGOABNEQKOXFA-MHZLTWQESA-N 0 0 496.563 5.396 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(O)c2)cc1 ZINC000001414726 553968539 /nfs/dbraw/zinc/96/85/39/553968539.db2.gz OLCUTOSVAOWGFY-RUZDIDTESA-N 0 0 452.510 5.003 50 30 JKEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414713 553968597 /nfs/dbraw/zinc/96/85/97/553968597.db2.gz DNIBGHGDFSGVOY-SANMLTNESA-N 0 0 494.547 5.084 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414704 553968618 /nfs/dbraw/zinc/96/86/18/553968618.db2.gz PNLNPSVFARJLOP-HHHXNRCGSA-N 0 0 464.565 5.860 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1 ZINC000001414709 553968681 /nfs/dbraw/zinc/96/86/81/553968681.db2.gz GPEDLHSGRFLYSG-MHZLTWQESA-N 0 0 496.563 5.315 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O ZINC000001414716 553968696 /nfs/dbraw/zinc/96/86/96/553968696.db2.gz CQQWKUHJHFWKRY-HHHXNRCGSA-N 0 0 496.563 5.402 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000001414769 553969142 /nfs/dbraw/zinc/96/91/42/553969142.db2.gz FGQACIWMRNMBGV-DEOSSOPVSA-N 0 0 474.919 5.781 50 30 JKEARN CCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OCC ZINC000001422763 553969391 /nfs/dbraw/zinc/96/93/91/553969391.db2.gz FXDSLKYGFFTJQZ-GDLZYMKVSA-N 0 0 455.554 6.617 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001427334 553970219 /nfs/dbraw/zinc/97/02/19/553970219.db2.gz XWOJXXBVJCCKEX-BVZFJXPGSA-N 0 0 458.558 5.888 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001427331 553970253 /nfs/dbraw/zinc/97/02/53/553970253.db2.gz XWOJXXBVJCCKEX-IQGLISFBSA-N 0 0 458.558 5.888 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1ccsc1 ZINC000001429687 553970524 /nfs/dbraw/zinc/97/05/24/553970524.db2.gz GLMJSWYHSNTGFJ-GOSISDBHSA-N 0 0 464.656 6.504 50 30 JKEARN COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1OC ZINC000001429757 553970526 /nfs/dbraw/zinc/97/05/26/553970526.db2.gz SMFQRDQOYKGCQE-LJQANCHMSA-N 0 0 490.625 5.824 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001429724 553970536 /nfs/dbraw/zinc/97/05/36/553970536.db2.gz VIPWXHSVMUEEEL-GKVSMKOHSA-N 0 0 476.548 6.027 50 30 JKEARN COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1 ZINC000001430777 553970889 /nfs/dbraw/zinc/97/08/89/553970889.db2.gz XROGAVVMKSBCRD-GOSISDBHSA-N 0 0 462.571 5.043 50 30 JKEARN COc1ccc(OC)c([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)c1 ZINC000001430258 553970891 /nfs/dbraw/zinc/97/08/91/553970891.db2.gz QGSXXIXQFAMRLJ-IBGZPJMESA-N 0 0 476.598 5.433 50 30 JKEARN COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CCC3)cc1OC ZINC000001431988 553971119 /nfs/dbraw/zinc/97/11/19/553971119.db2.gz SIWVMCVMWLBSQT-SFHVURJKSA-N 0 0 476.598 5.433 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(Cl)c1 ZINC000001431221 553971126 /nfs/dbraw/zinc/97/11/26/553971126.db2.gz IINUICUEPWMUFS-XHCCPWGMSA-N 0 0 492.015 6.196 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1ccc(F)cc1 ZINC000001431990 553971132 /nfs/dbraw/zinc/97/11/32/553971132.db2.gz CWBDVIIWVCGETH-IBGZPJMESA-N 0 0 462.590 6.191 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(Cl)c1O ZINC000001434719 553971452 /nfs/dbraw/zinc/97/14/52/553971452.db2.gz QEZNAQIFPZSAKI-WGDIFIGCSA-N 0 0 460.961 6.342 50 30 JKEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001436815 553971768 /nfs/dbraw/zinc/97/17/68/553971768.db2.gz BEYZIXQPFYPNAH-QFIPXVFZSA-N 0 0 476.326 5.435 50 30 JKEARN COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000001437499 553972017 /nfs/dbraw/zinc/97/20/17/553972017.db2.gz VOAGNIKZDUYOID-KWMCUTETSA-N 0 0 486.568 5.701 50 30 JKEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000001438197 553972077 /nfs/dbraw/zinc/97/20/77/553972077.db2.gz IFKLHJQZIMEQNV-WRONEBCDSA-N 0 0 470.569 6.082 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC ZINC000001438603 553972369 /nfs/dbraw/zinc/97/23/69/553972369.db2.gz XVAWPWPFYDYWLJ-QYBDOPJKSA-N 0 0 491.584 5.026 50 30 JKEARN COc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000001440991 553972750 /nfs/dbraw/zinc/97/27/50/553972750.db2.gz RJXIMBNYVRMDJK-HZYJKNPPSA-N 0 0 469.563 5.056 50 30 JKEARN COc1ccc(-c2nc3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)cc1 ZINC000001443990 553972991 /nfs/dbraw/zinc/97/29/91/553972991.db2.gz WPCUSFXGEDAKOT-FSJBWODESA-N 0 0 452.264 5.925 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(O)c2)c1 ZINC000001450558 553973557 /nfs/dbraw/zinc/97/35/57/553973557.db2.gz MGVJPVJZEXWUMN-QHCPKHFHSA-N 0 0 486.549 5.410 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000001450647 553973702 /nfs/dbraw/zinc/97/37/02/553973702.db2.gz DPFKOISOUSMLLE-JOCHJYFZSA-N 0 0 474.538 5.552 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000001454469 553974422 /nfs/dbraw/zinc/97/44/22/553974422.db2.gz QBFZUYJSSDIWRG-MHZLTWQESA-N 0 0 492.531 5.661 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccc(C)cc4N(C(C)=O)[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000001457564 553974732 /nfs/dbraw/zinc/97/47/32/553974732.db2.gz UIQQUBWXZRSVHQ-ONOMSOESSA-N 0 0 470.544 6.063 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000001456574 553974735 /nfs/dbraw/zinc/97/47/35/553974735.db2.gz LYYKDMOZZHNVBS-CRICUBBOSA-N 0 0 479.598 5.310 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000001457491 553974764 /nfs/dbraw/zinc/97/47/64/553974764.db2.gz LMKXFVGEYPAKQI-LYZGTLIUSA-N 0 0 456.973 6.569 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C2CC2)cc1 ZINC000001457568 553974771 /nfs/dbraw/zinc/97/47/71/553974771.db2.gz SEWLZWCMMICNJR-WVXBCFDCSA-N 0 0 478.592 6.314 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)CC ZINC000001459112 553975089 /nfs/dbraw/zinc/97/50/89/553975089.db2.gz GSVJZHKAWIPFAY-UHFFFAOYSA-N 0 0 466.574 5.801 50 30 JKEARN COc1cccc([C@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)CC(C)C)c1 ZINC000001459007 553975093 /nfs/dbraw/zinc/97/50/93/553975093.db2.gz GHHAOZBZPUPKGM-QNLPTKCRSA-N 0 0 494.635 6.950 50 30 JKEARN C=C1[C@H](C(=O)Nc2ccc(SC(F)F)cc2)[C@@H]1C(=O)Nc1ccc(SC(F)F)cc1 ZINC000001462536 553975906 /nfs/dbraw/zinc/97/59/06/553975906.db2.gz WVAKZIVLOWFRRI-IYBDPMFKSA-N 0 0 456.486 5.695 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000001746557 553985393 /nfs/dbraw/zinc/98/53/93/553985393.db2.gz AVPMMPYMFRGHGJ-UHFFFAOYSA-N 0 0 494.641 6.953 50 30 JKEARN Cc1ccc([C@@H]2C=C(c3ccccc3)OC(c3ccccc3)=C2/C=N/CCc2c[nH]c3ccccc23)cc1 ZINC000001755995 553986241 /nfs/dbraw/zinc/98/62/41/553986241.db2.gz JZSNQUQMOQBEIJ-CKSJUWBYSA-N 0 0 494.638 8.356 50 30 JKEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000001776175 553987749 /nfs/dbraw/zinc/98/77/49/553987749.db2.gz RAZLWKMAFKRLAF-SYYSWTDVSA-N 0 0 469.488 5.870 50 30 JKEARN C=CCOC(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc2c1 ZINC000001777138 553987829 /nfs/dbraw/zinc/98/78/29/553987829.db2.gz SSKOEVJSTPQEDT-UHFFFAOYSA-N 0 0 459.203 6.487 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1sc2cc(OC)ccc2c1Cl ZINC000001777141 553987839 /nfs/dbraw/zinc/98/78/39/553987839.db2.gz WJQAPPRLFZHCEZ-UHFFFAOYSA-N 0 0 490.437 6.636 50 30 JKEARN C=CCNC(=S)c1c(-c2ccc(Br)cc2)c2c3n(c(-c4ccccc4)nn13)CCCC2 ZINC000001780659 553988258 /nfs/dbraw/zinc/98/82/58/553988258.db2.gz MTPHNGYZMAVQHP-UHFFFAOYSA-N 0 0 491.458 6.020 50 30 JKEARN COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1COc1c(Cl)cc(Cl)cc1Cl ZINC000001789744 553990242 /nfs/dbraw/zinc/99/02/42/553990242.db2.gz DADORNULUZJURA-LICLKQGHSA-N 0 0 473.783 7.447 50 30 biogenic,in-vitro JKEARN N#Cc1ccc(-c2ccc(OC(=O)CSc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)cc1 ZINC000001796627 553991248 /nfs/dbraw/zinc/99/12/48/553991248.db2.gz XHFVIIOOKZTQAC-UHFFFAOYSA-N 0 0 458.417 5.850 50 30 JKEARN C[C@H](NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(N(C)C)cc2)c1C#N)c1ccccc1 ZINC000001806638 553991802 /nfs/dbraw/zinc/99/18/02/553991802.db2.gz DAWJQJYPZFUYMI-NRFANRHFSA-N 0 0 492.648 6.323 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 ZINC000001812136 553992741 /nfs/dbraw/zinc/99/27/41/553992741.db2.gz WCDPURFLRWKEJQ-QGZVFWFLSA-N 0 0 481.470 6.340 50 30 JKEARN CCOc1cc(/C=N/n2c(N)c(C(=O)Nc3cc(C)ccc3C)c3nc4ccccc4nc32)ccc1O ZINC000001823906 553992964 /nfs/dbraw/zinc/99/29/64/553992964.db2.gz KQMNHKXEQAWXIE-FJEPWZHXSA-N 0 0 494.555 5.022 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CC(C)(C)OC3 ZINC000001837627 553993553 /nfs/dbraw/zinc/99/35/53/553993553.db2.gz LVNXUJKZYWAXIW-UHFFFAOYSA-N 0 0 472.676 6.370 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC1=S ZINC000001834009 553993598 /nfs/dbraw/zinc/99/35/98/553993598.db2.gz NXHCUTXMKFHRSV-DHDCSXOGSA-N 0 0 451.323 5.005 50 30 JKEARN C=CCOc1nc(F)c(Cl)c2c1Oc1cc(Br)c(Br)cc1O2 ZINC000001837503 553993600 /nfs/dbraw/zinc/99/36/00/553993600.db2.gz SCNMIVRRGVUMPV-UHFFFAOYSA-N 0 0 451.473 5.862 50 30 JKEARN Cc1c(C=NN=c2[nH]c3ccccc3s2)c2cc(C)ccc2n1CCOc1ccc(C(C)C)cc1 ZINC000001838544 553993851 /nfs/dbraw/zinc/99/38/51/553993851.db2.gz IAANPJPXFKMPLW-UXHLAJHPSA-N 0 0 482.653 7.516 50 30 JKEARN O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1cc2c(cc1Br)OCO2 ZINC000001881049 554000051 /nfs/dbraw/zinc/00/00/51/554000051.db2.gz DLFMRQRHIGWHLA-HCBMXOAHSA-N 0 0 488.750 5.152 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)c1O ZINC000001881330 554000381 /nfs/dbraw/zinc/00/03/81/554000381.db2.gz VLAORLSIPCSAQO-WYMPLXKRSA-N 0 0 453.361 6.499 50 30 JKEARN Cc1ccc(-c2nc3cc(/N=C/c4cccc(Cl)c4Cl)ccc3o2)cc1Br ZINC000001883316 554000415 /nfs/dbraw/zinc/00/04/15/554000415.db2.gz GNLDPJLXGSHRJS-OPEKNORGSA-N 0 0 460.158 7.623 50 30 JKEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)c1ccc(OC(F)F)cc1 ZINC000001895930 554001433 /nfs/dbraw/zinc/00/14/33/554001433.db2.gz BIGMKYDWXFUEFN-UHFFFAOYSA-N 0 0 484.549 5.887 50 30 JKEARN Oc1ccc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 ZINC000001898714 554001910 /nfs/dbraw/zinc/00/19/10/554001910.db2.gz PKKGMLAPPVXWOM-HNSNBQBZSA-N 0 0 488.974 8.348 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000001949016 554006570 /nfs/dbraw/zinc/00/65/70/554006570.db2.gz WDGFWDYMQMUQNB-IVZQSRNASA-N 0 0 490.814 6.572 50 30 JKEARN COc1ccc(Br)c(/C=N/c2ccc3oc(-c4ccccc4Cl)nc3c2)c1O ZINC000001952110 554006598 /nfs/dbraw/zinc/00/65/98/554006598.db2.gz MDJHGUXUTFLQOY-BHGWPJFGSA-N 0 0 457.711 6.376 50 30 JKEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000001950587 554006639 /nfs/dbraw/zinc/00/66/39/554006639.db2.gz SPKJRYBSAVGQOE-XUIWWLCJSA-N 0 0 450.454 6.671 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000002028957 554009554 /nfs/dbraw/zinc/00/95/54/554009554.db2.gz UNEJXQUKZWKKHO-JOCHJYFZSA-N 0 0 490.438 5.795 50 30 JKEARN CCOc1ccc(C2=C(/C=N/c3ccccc3OC)[C@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000002054284 554012785 /nfs/dbraw/zinc/01/27/85/554012785.db2.gz CFOPAGBUGQATDM-GQCRFCPSSA-N 0 0 461.561 7.432 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002055188 554013060 /nfs/dbraw/zinc/01/30/60/554013060.db2.gz GLNDGPGZTUIMBD-QFIPXVFZSA-N 0 0 472.423 5.929 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCCCC ZINC000002055127 554013249 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CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3c(C)onc3-c3ccccc3Cl)sc2C1 ZINC000002082932 554028460 /nfs/dbraw/zinc/02/84/60/554028460.db2.gz WKMHDJPWBULJDL-HNNXBMFYSA-N 0 0 468.022 7.030 50 30 JKEARN C=C(C)COc1c(Br)cc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1Br ZINC000002084275 554030043 /nfs/dbraw/zinc/03/00/43/554030043.db2.gz SCPVBAPRTVGAPD-RQZCQDPDSA-N 0 0 495.142 5.650 50 30 JKEARN CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](CC)C4)c3ccccc3n2)cc1 ZINC000002084424 554030063 /nfs/dbraw/zinc/03/00/63/554030063.db2.gz OPFIEZLJHBVNLN-IBGZPJMESA-N 0 0 465.622 7.165 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1 ZINC000002085391 554031126 /nfs/dbraw/zinc/03/11/26/554031126.db2.gz KZKAEMSTYUFCJP-FQRUVTKNSA-N 0 0 496.003 5.290 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(Cl)c1O ZINC000002085780 554031374 /nfs/dbraw/zinc/03/13/74/554031374.db2.gz SYAZJZLVXLBFGS-YPRVEJFFSA-N 0 0 479.001 6.870 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc32)c(C#N)c1C ZINC000002086356 554032038 /nfs/dbraw/zinc/03/20/38/554032038.db2.gz JTORAZRTASQJSU-UHFFFAOYSA-N 0 0 469.566 6.135 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc43)sc2C1 ZINC000002086377 554032058 /nfs/dbraw/zinc/03/20/58/554032058.db2.gz GMRDMIYBSRNVTE-AWEZNQCLSA-N 0 0 492.431 7.519 50 30 JKEARN Cc1cc(C)cc(/N=C2\S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2cc(C)cc(C)c2)c1 ZINC000002087029 554032557 /nfs/dbraw/zinc/03/25/57/554032557.db2.gz CGDQTWBMWGPQDT-JQDNITGJSA-N 0 0 464.993 7.521 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC ZINC000002088169 554033159 /nfs/dbraw/zinc/03/31/59/554033159.db2.gz UGVCKFLIWKBZHJ-HHHXNRCGSA-N 0 0 456.586 6.126 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1ncnc3sc(-c4ccccc4)cc31)CCCC2 ZINC000002087896 554033167 /nfs/dbraw/zinc/03/31/67/554033167.db2.gz JXVOJIJISGIFKZ-UHFFFAOYSA-N 0 0 462.625 5.901 50 30 JKEARN CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 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7.273 50 30 JKEARN Cc1nn(Cc2ccc(C(=O)Nc3sc4c(c3C#N)CCCCCCCCCC4)o2)c(C)c1Cl ZINC000002111913 554050551 /nfs/dbraw/zinc/05/05/51/554050551.db2.gz HZVQFJJUWGWUDM-UHFFFAOYSA-N 0 0 499.080 7.200 50 30 JKEARN CCCCc1ccc(-c2csc(NC(=O)c3cc(-c4ccc(C)o4)nc4ccccc43)c2C#N)cc1 ZINC000002112143 554050935 /nfs/dbraw/zinc/05/09/35/554050935.db2.gz NZXJWPRTHIFDBB-UHFFFAOYSA-N 0 0 491.616 7.998 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)N(C(C)=O)c1ccccc1-2 ZINC000002113689 554051831 /nfs/dbraw/zinc/05/18/31/554051831.db2.gz CKUUNTAMOMPLIE-FQEVSTJZSA-N 0 0 459.358 5.568 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc3ccccc3c1)N(C(=O)CC)c1ccccc1-2 ZINC000002114325 554052608 /nfs/dbraw/zinc/05/26/08/554052608.db2.gz LLFDZBQKVXCUES-RUZDIDTESA-N 0 0 454.555 5.804 50 30 JKEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N ZINC000002115205 554053139 /nfs/dbraw/zinc/05/31/39/554053139.db2.gz LSCLUNSTPBFHDF-UHFFFAOYSA-N 0 0 451.910 6.603 50 30 JKEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(I)cc1 ZINC000002120618 554055675 /nfs/dbraw/zinc/05/56/75/554055675.db2.gz OMGQIFMJANSMGD-UHFFFAOYSA-N 0 0 496.300 5.341 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 ZINC000002121629 554056227 /nfs/dbraw/zinc/05/62/27/554056227.db2.gz MZBVEIDYCNWRKM-ZNFHMHKKSA-N 0 0 477.645 6.436 50 30 JKEARN C=CCOc1cccc([C@@H]2Oc3nc(SCC=C)nnc3-c3ccccc3N2C(=O)CC)c1 ZINC000002122485 554056913 /nfs/dbraw/zinc/05/69/13/554056913.db2.gz BEXOWNJKYIKJKC-DEOSSOPVSA-N 0 0 460.559 5.216 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1O ZINC000002123944 554057411 /nfs/dbraw/zinc/05/74/11/554057411.db2.gz OVLCWNXRSDACHM-UHFFFAOYSA-N 0 0 490.043 6.931 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(Br)cc1O ZINC000002125378 554058039 /nfs/dbraw/zinc/05/80/39/554058039.db2.gz IUFHPQZYMPBHMP-LGHZWSLZSA-N 0 0 481.371 5.972 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@@H]2C)C3=O)cc1OC ZINC000002130218 554059865 /nfs/dbraw/zinc/05/98/65/554059865.db2.gz CVONHWSBCHVSDE-JAYSCUBMSA-N 0 0 470.477 5.247 50 30 biogenic JKEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@@H]2C)C3=O)cc1 ZINC000002138294 554062997 /nfs/dbraw/zinc/06/29/97/554062997.db2.gz MVOWDVGRPYHNQK-IOFNULOHSA-N 0 0 454.478 5.376 50 30 biogenic JKEARN Cc1cccc(C(=O)Oc2ccccc2/C=N/N=C2\SCC(=O)N2c2cccc(Cl)c2)c1C ZINC000002143830 554065341 /nfs/dbraw/zinc/06/53/41/554065341.db2.gz PJAVXGAFINPFRN-CJVXNKBJSA-N 0 0 477.973 5.646 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)cc1 ZINC000002151207 554069673 /nfs/dbraw/zinc/06/96/73/554069673.db2.gz HCYWTNQHZLIGKG-SANMLTNESA-N 0 0 462.593 6.295 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151436 554069849 /nfs/dbraw/zinc/06/98/49/554069849.db2.gz OCTXFIHRCFTHGT-AREMUKBSSA-N 0 0 499.010 6.321 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 ZINC000002151534 554070229 /nfs/dbraw/zinc/07/02/29/554070229.db2.gz MCLQZSMWTWTHNM-DEOSSOPVSA-N 0 0 489.402 6.658 50 30 JKEARN COc1cccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c2C#N)c1OC ZINC000002152649 554070867 /nfs/dbraw/zinc/07/08/67/554070867.db2.gz SKKORTDODWISQX-UHFFFAOYSA-N 0 0 481.577 6.035 50 30 JKEARN N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1 ZINC000002152909 554071062 /nfs/dbraw/zinc/07/10/62/554071062.db2.gz IWIUZBRHIRWPHO-UHFFFAOYSA-N 0 0 452.304 5.028 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)cc1OC ZINC000002152761 554071076 /nfs/dbraw/zinc/07/10/76/554071076.db2.gz MKBOTSGAGRPYOB-RMORIDSASA-N 0 0 457.309 6.206 50 30 biogenic JKEARN CC1(C)Cc2c(C#N)sc(SCCOC(=O)c3cccc(C(F)(F)F)c3)c2C(=O)C1 ZINC000002153845 554071443 /nfs/dbraw/zinc/07/14/43/554071443.db2.gz YHUGXEDDMBPMKK-UHFFFAOYSA-N 0 0 453.507 5.743 50 30 JKEARN CC(=O)c1sc(SCCOS(=O)(=O)c2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O ZINC000002153801 554071471 /nfs/dbraw/zinc/07/14/71/554071471.db2.gz WVBHLWOPZBNMGQ-UHFFFAOYSA-N 0 0 473.037 5.257 50 30 JKEARN Fc1cnc(Nc2cc(C(F)(F)F)ccc2Cl)nc1Nc1cc(C(F)(F)F)ccc1Cl ZINC000002154457 554071645 /nfs/dbraw/zinc/07/16/45/554071645.db2.gz JMXQFFUIKVVWIB-UHFFFAOYSA-N 0 0 485.190 7.447 50 30 JKEARN COc1cc(Cc2ccc(NC=CC(=O)c3ccco3)c(OC)c2)ccc1NC=CC(=O)c1ccco1 ZINC000002157588 554073195 /nfs/dbraw/zinc/07/31/95/554073195.db2.gz XQWFHUNMEGKVEY-PHEQNACWSA-N 0 0 498.535 6.098 50 30 JKEARN COc1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)cc(OC)c1OC ZINC000002157916 554073386 /nfs/dbraw/zinc/07/33/86/554073386.db2.gz FCPCPAZFWNVBLV-WNFQYIGGSA-N 0 0 487.335 6.214 50 30 biogenic JKEARN COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000002165054 554075191 /nfs/dbraw/zinc/07/51/91/554075191.db2.gz NREMLIMUOUJJJX-QRVIBDJDSA-N 0 0 476.941 6.040 50 30 JKEARN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000002164631 554075308 /nfs/dbraw/zinc/07/53/08/554075308.db2.gz TYQBBTBAVJMIQC-WQRHYEAKSA-N 0 0 492.778 5.754 50 30 JKEARN CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000002165693 554075422 /nfs/dbraw/zinc/07/54/22/554075422.db2.gz QTOHODYZEKWKHQ-MFKUBSTISA-N 0 0 452.304 5.596 50 30 JKEARN CCOc1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(O)c(OCC)c4)cc3)cc2)ccc1O ZINC000002167606 554075824 /nfs/dbraw/zinc/07/58/24/554075824.db2.gz GCPQKDGETKHURV-YMQWWVFYSA-N 0 0 494.591 6.987 50 30 JKEARN C#CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 ZINC000002168813 554076098 /nfs/dbraw/zinc/07/60/98/554076098.db2.gz POSYSUCIBOOVLP-UHFFFAOYSA-N 0 0 496.445 5.777 50 30 JKEARN COC(=O)C1=NN(c2ccccc2Cl)[C@@]2(S1)SC(C(C)=O)=C(C)N2Cc1ccccc1 ZINC000002170616 554076425 /nfs/dbraw/zinc/07/64/25/554076425.db2.gz SOAFJZWQARMZQK-JOCHJYFZSA-N 0 0 474.007 5.061 50 30 JKEARN Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)cc3Br)cc2)c(Br)c1 ZINC000002170822 554076660 /nfs/dbraw/zinc/07/66/60/554076660.db2.gz HJIQZRCONUMSNB-BKHCZYBLSA-N 0 0 470.208 7.330 50 30 JKEARN O=S(=O)(c1ccc(/N=C/c2ccc(Cl)cc2)cc1)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 ZINC000002171912 554076863 /nfs/dbraw/zinc/07/68/63/554076863.db2.gz DFFVDIDIRALVPX-YAGSLNJISA-N 0 0 493.415 7.327 50 30 JKEARN O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)S/C(=N/c2ccccc2)N1C1CCCCCC1 ZINC000002177470 554077846 /nfs/dbraw/zinc/07/78/46/554077846.db2.gz UFTXSOQQQGSJPJ-BIAJQWQKSA-N 0 0 494.458 7.257 50 30 JKEARN COc1cc(Br)c([C@H]2Nc3c4ccccc4ccc3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002178001 554078522 /nfs/dbraw/zinc/07/85/22/554078522.db2.gz ZDIBFQBDNNULFL-AREMUKBSSA-N 0 0 492.413 6.929 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1)sc1c2CCCC1 ZINC000002180575 554079410 /nfs/dbraw/zinc/07/94/10/554079410.db2.gz UJWFXEJXDZQGBC-UHFFFAOYSA-N 0 0 480.442 5.560 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CC[C@H](C(C)(C)C)C3 ZINC000002183457 554081605 /nfs/dbraw/zinc/08/16/05/554081605.db2.gz UWBUAXULKYPREU-NRFANRHFSA-N 0 0 482.759 7.720 50 30 JKEARN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)c4ccccc4C3=O)c1C)CCCC2 ZINC000002185143 554082320 /nfs/dbraw/zinc/08/23/20/554082320.db2.gz XJAOLXYSPKARII-UHFFFAOYSA-N 0 0 459.567 5.674 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)cc1 ZINC000002188265 554084214 /nfs/dbraw/zinc/08/42/14/554084214.db2.gz HZPIJHFCYWZMRD-HSZRJFAPSA-N 0 0 479.020 5.883 50 30 JKEARN CCCCNC(=O)CSc1nc2ccc(/N=C/c3cc(Br)ccc3O)cc2s1 ZINC000002188050 554084252 /nfs/dbraw/zinc/08/42/52/554084252.db2.gz RGIHETULSZYMFH-FOKLQQMPSA-N 0 0 478.437 5.523 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)NCCOc1ccccc1 ZINC000002188716 554084623 /nfs/dbraw/zinc/08/46/23/554084623.db2.gz VZBNRIUXPAIPGO-CVKSISIWSA-N 0 0 492.582 5.242 50 30 JKEARN CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002189289 554084871 /nfs/dbraw/zinc/08/48/71/554084871.db2.gz XUXPZYMUXAGUPO-SFHVURJKSA-N 0 0 476.631 5.321 50 30 aggregator JKEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000002190630 554085604 /nfs/dbraw/zinc/08/56/04/554085604.db2.gz WVEKRYWOMUDKCU-NRFANRHFSA-N 0 0 476.411 5.023 50 30 JKEARN CCOc1cc([C@H]2c3c(ccc4ccccc43)N=C3c4ccccc4C(=O)C32)cc(Br)c1O ZINC000002191613 554086548 /nfs/dbraw/zinc/08/65/48/554086548.db2.gz HODUNBDUWGPGSR-QHCPKHFHSA-N 0 0 498.376 6.872 50 30 JKEARN CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000002191762 554086581 /nfs/dbraw/zinc/08/65/81/554086581.db2.gz YJLLITBNUKTPLM-GTJPDFRWSA-N 0 0 499.942 5.062 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc21 ZINC000002193534 554088339 /nfs/dbraw/zinc/08/83/39/554088339.db2.gz GITQLXNGJIUZSW-UHFFFAOYSA-N 0 0 480.410 5.619 50 30 JKEARN CCCCCCCCCn1cc(OC(=O)C(C)C)c2c3nc4ccccc4n3c(C(C)C)nc21 ZINC000002203853 554092193 /nfs/dbraw/zinc/09/21/93/554092193.db2.gz KYKOYUDZDKELJU-UHFFFAOYSA-N 0 0 462.638 7.273 50 30 JKEARN CCOC(=O)/C(=N/Nc1cccc(C)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000002204188 554092206 /nfs/dbraw/zinc/09/22/06/554092206.db2.gz PFCDJIPSNPMQPC-NFFVHWSESA-N 0 0 457.559 5.324 50 30 JKEARN COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000002205244 554092606 /nfs/dbraw/zinc/09/26/06/554092606.db2.gz BEFYJFHEIFDEDD-MEFGMAGPSA-N 0 0 463.950 5.278 50 30 JKEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)N[C@@H](C)CCc2ccccc2)c2nc3ccccc3nc21 ZINC000002207905 554093695 /nfs/dbraw/zinc/09/36/95/554093695.db2.gz SYGBSXFHVPZGNR-MKWQWOMNSA-N 0 0 476.584 5.108 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC ZINC000002208521 554094095 /nfs/dbraw/zinc/09/40/95/554094095.db2.gz REFLFIICMDQOKI-UHFFFAOYSA-N 0 0 456.999 5.298 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4Cl)nc3c1[C@H]2c1ccccc1 ZINC000002211002 554095016 /nfs/dbraw/zinc/09/50/16/554095016.db2.gz NRDMGEDFOZKEDB-FQEVSTJZSA-N 0 0 456.933 5.612 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1Cl)C(=O)NC2(C(F)(F)F)C(F)(F)F ZINC000002211008 554095042 /nfs/dbraw/zinc/09/50/42/554095042.db2.gz HFRQMDMZFMZJKJ-UHFFFAOYSA-N 0 0 454.798 5.372 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002213542 554096773 /nfs/dbraw/zinc/09/67/73/554096773.db2.gz SUIJKOZKJKLZQF-UHFFFAOYSA-N 0 0 487.625 5.204 50 30 JKEARN Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCCC2 ZINC000002220170 554100275 /nfs/dbraw/zinc/10/02/75/554100275.db2.gz GHKNWBGJBNDAGC-UHFFFAOYSA-N 0 0 450.589 5.369 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccc(Cl)c1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002220753 554100614 /nfs/dbraw/zinc/10/06/14/554100614.db2.gz UEVKTNCJOXYBGD-HSZRJFAPSA-N 0 0 494.872 5.200 50 30 JKEARN C=CCNC(=S)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Br)cc4)nn13)CCCC2 ZINC000002244642 554110545 /nfs/dbraw/zinc/11/05/45/554110545.db2.gz OBCFQWZNAFGHJC-UHFFFAOYSA-N 0 0 491.458 6.020 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002249083 554113554 /nfs/dbraw/zinc/11/35/54/554113554.db2.gz QKYQDYCWSJNZLB-HNSNBQBZSA-N 0 0 490.611 5.319 50 30 JKEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000002250039 554114508 /nfs/dbraw/zinc/11/45/08/554114508.db2.gz MZNBQDAGBLCVNY-OCSSWDANSA-N 0 0 456.594 5.266 50 30 JKEARN C=C(C)Cn1c(SCc2ccc(Cl)cc2Cl)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002256320 554118863 /nfs/dbraw/zinc/11/88/63/554118863.db2.gz OVICHFIHKQEELR-UHFFFAOYSA-N 0 0 497.491 7.453 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002258181 554120175 /nfs/dbraw/zinc/12/01/75/554120175.db2.gz DHJRWYCQKHFPJV-UHFFFAOYSA-N 0 0 485.653 5.812 50 30 JKEARN CC[C@H](C)c1ccccc1/N=C/c1cc(Cc2ccccc2Cl)cc(Br)c1O ZINC000002260302 554121449 /nfs/dbraw/zinc/12/14/49/554121449.db2.gz OBONTDVRYOUOGG-ZXSUQFSISA-N 0 0 456.811 7.663 50 30 JKEARN CCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000002261626 554122409 /nfs/dbraw/zinc/12/24/09/554122409.db2.gz KKRIAXBMKIOCLP-CMHPDTEXSA-N 0 0 478.387 5.231 50 30 JKEARN C=C(C)Cn1c(SCCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002262213 554122576 /nfs/dbraw/zinc/12/25/76/554122576.db2.gz ZNNZUBMLHRQYJD-UHFFFAOYSA-N 0 0 456.655 6.579 50 30 JKEARN CCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O ZINC000002263212 554123140 /nfs/dbraw/zinc/12/31/40/554123140.db2.gz BHNCBZLKKXVMDK-MQBMHJJESA-N 0 0 460.397 5.092 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccco1 ZINC000002263410 554123173 /nfs/dbraw/zinc/12/31/73/554123173.db2.gz SPTRCPMPOJBJGM-UHFFFAOYSA-N 0 0 487.610 6.040 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002264555 554124130 /nfs/dbraw/zinc/12/41/30/554124130.db2.gz FNUDDSXOOMTLGA-HSZRJFAPSA-N 0 0 494.872 5.200 50 30 JKEARN C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002265643 554124974 /nfs/dbraw/zinc/12/49/74/554124974.db2.gz SPTKPSYDQWBVRR-ROZPFKJRSA-N 0 0 497.002 5.453 50 30 JKEARN Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3C)c2C#N)c1C ZINC000002268098 554125560 /nfs/dbraw/zinc/12/55/60/554125560.db2.gz UNCHYFYLJRMSLP-UHFFFAOYSA-N 0 0 496.683 5.710 50 30 JKEARN O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000002267477 554125571 /nfs/dbraw/zinc/12/55/71/554125571.db2.gz IIIWGDPWSBBZQO-OICHLTCNSA-N 0 0 476.355 5.580 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC)C2=O)cc1C ZINC000002268560 554125841 /nfs/dbraw/zinc/12/58/41/554125841.db2.gz GYCWKOYCGPVYNG-JCMHNJIXSA-N 0 0 461.612 5.634 50 30 JKEARN CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 ZINC000002271271 554127201 /nfs/dbraw/zinc/12/72/01/554127201.db2.gz SSYLTCZZAVKLCT-ZXHXELASSA-N 0 0 492.748 7.826 50 30 JKEARN C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 ZINC000002275863 554128809 /nfs/dbraw/zinc/12/88/09/554128809.db2.gz ZMVFRHBYIHNIDG-KRWDZBQOSA-N 0 0 452.645 5.770 50 30 JKEARN C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 ZINC000002275864 554128829 /nfs/dbraw/zinc/12/88/29/554128829.db2.gz ZMVFRHBYIHNIDG-QGZVFWFLSA-N 0 0 452.645 5.770 50 30 JKEARN C=CCSc1nnc2n1c1c(c(=O)n2-c2ccc(C)cc2)C2(CCCCC2)Cc2ccccc2-1 ZINC000002276808 554129154 /nfs/dbraw/zinc/12/91/54/554129154.db2.gz LWHLSEDGXWTJAO-UHFFFAOYSA-N 0 0 468.626 5.892 50 30 JKEARN CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000002281376 554131109 /nfs/dbraw/zinc/13/11/09/554131109.db2.gz YAULMDJBESLTBO-NRFANRHFSA-N 0 0 499.942 5.206 50 30 JKEARN C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)CC[C@@H](C(C)(C)C)C3 ZINC000002284523 554132628 /nfs/dbraw/zinc/13/26/28/554132628.db2.gz SLEONJRDTBXJTP-CYBMUJFWSA-N 0 0 470.693 5.597 50 30 JKEARN Cc1ccc(-n2c3nc4ccccc4nc3c(C#N)c2NC(=O)c2ccc(Br)o2)cc1 ZINC000002286527 554133155 /nfs/dbraw/zinc/13/31/55/554133155.db2.gz SIIYZGJTXIIHIG-UHFFFAOYSA-N 0 0 472.302 5.362 50 30 JKEARN C=C(C)Cn1c(SCc2ccc(C)cc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002292128 554136216 /nfs/dbraw/zinc/13/62/16/554136216.db2.gz AVCVBVZAUWKSLR-UHFFFAOYSA-N 0 0 470.682 7.154 50 30 JKEARN CCCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CC(C)(C)OC3 ZINC000002293401 554136516 /nfs/dbraw/zinc/13/65/16/554136516.db2.gz QSKMNNKXRMGZQD-UHFFFAOYSA-N 0 0 470.704 7.060 50 30 JKEARN O=C(N(C1CCCCC1)C1CCCCC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000002293285 554136570 /nfs/dbraw/zinc/13/65/70/554136570.db2.gz WHZKGYPVPBFDIE-QGZVFWFLSA-N 0 0 455.361 5.675 50 30 JKEARN C=C(C)CSc1nc2c(c(=O)n1Cc1ccccc1)[C@](C)(C1CCCCC1)Cc1ccccc1-2 ZINC000002294169 554137155 /nfs/dbraw/zinc/13/71/55/554137155.db2.gz DAWIZFWLDYKOKF-PMERELPUSA-N 0 0 470.682 7.021 50 30 JKEARN CC[C@@]1(C)Cc2c(C#N)c(NC(=S)Nc3sc4c(c3C#N)C[C@](C)(CC)OC4)sc2CO1 ZINC000002298967 554138680 /nfs/dbraw/zinc/13/86/80/554138680.db2.gz LCFDOBLTZSKOPX-GOTSBHOMSA-N 0 0 486.688 5.845 50 30 JKEARN Cc1ccc(N=C(NC(=O)N2c3ccccc3Sc3ccccc32)Nc2nc(C)cc(C)n2)cc1 ZINC000002299982 554138930 /nfs/dbraw/zinc/13/89/30/554138930.db2.gz YFUIPKUEEXMVDC-UHFFFAOYSA-N 0 0 480.597 6.514 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1C)CC[C@@H](C(C)(C)C)C3 ZINC000002302207 554140038 /nfs/dbraw/zinc/14/00/38/554140038.db2.gz JGMONBMOOJJAGO-QGZVFWFLSA-N 0 0 478.687 6.223 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCCC3)=NC2=O)cc1 ZINC000002306773 554142243 /nfs/dbraw/zinc/14/22/43/554142243.db2.gz ZDGAXWKIHBKFCP-NCELDCMTSA-N 0 0 484.625 5.950 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000002307510 554142626 /nfs/dbraw/zinc/14/26/26/554142626.db2.gz FCEBOOGRMNVPLY-UHFFFAOYSA-N 0 0 499.651 6.990 50 30 biogenic,in-vitro JKEARN N#Cc1nc(-c2ccc(C#Cc3ccccc3)cc2)c(-c2ccc(C#Cc3ccccc3)cc2)nc1C#N ZINC000002309110 554143187 /nfs/dbraw/zinc/14/31/87/554143187.db2.gz OARNSFJSEBCHBR-UHFFFAOYSA-N 0 0 482.546 6.354 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCc1ccccc1-3 ZINC000002322177 554147809 /nfs/dbraw/zinc/14/78/09/554147809.db2.gz OJJJNOZDKBNKPF-UHFFFAOYSA-N 0 0 458.608 5.775 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000002330963 554151343 /nfs/dbraw/zinc/15/13/43/554151343.db2.gz WAIUKEIJAZHXDE-DEOSSOPVSA-N 0 0 498.535 6.165 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(OC)c2)c1=O ZINC000002333321 554152351 /nfs/dbraw/zinc/15/23/51/554152351.db2.gz KCOLLZFGXJKOOX-UHFFFAOYSA-N 0 0 471.561 5.271 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([C@@H](C)CC)cc1 ZINC000002339371 554155638 /nfs/dbraw/zinc/15/56/38/554155638.db2.gz NLTAOLPUPBOPRB-KRWDZBQOSA-N 0 0 471.026 5.941 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1C ZINC000002339571 554155643 /nfs/dbraw/zinc/15/56/43/554155643.db2.gz XLOGUAOZFQMOPX-UHFFFAOYSA-N 0 0 457.397 5.241 50 30 JKEARN Cc1ccc(N2C(=O)[C@](NC(=O)c3ccccc3C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002343431 554157200 /nfs/dbraw/zinc/15/72/00/554157200.db2.gz FXXAAQCYVDSJBE-VWLOTQADSA-N 0 0 470.491 5.024 50 30 JKEARN Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002344993 554158340 /nfs/dbraw/zinc/15/83/40/554158340.db2.gz ALDGHHVHHXUCHN-UVHMKAGCSA-N 0 0 496.379 5.189 50 30 JKEARN O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@@H]1c1cc(Br)cc2c1OCOC2 ZINC000002345451 554158620 /nfs/dbraw/zinc/15/86/20/554158620.db2.gz MIXDYKIYNVFIAV-DNQXCXABSA-N 0 0 467.315 5.217 50 30 JKEARN O=C(c1ccccc1OCc1ccccc1)[C@H]1O[C@H]1c1cc(Br)cc2c1OCOC2 ZINC000002345454 554158671 /nfs/dbraw/zinc/15/86/71/554158671.db2.gz MIXDYKIYNVFIAV-BJKOFHAPSA-N 0 0 467.315 5.217 50 30 JKEARN Cc1nc(SCc2ccccc2)c(C#N)c(-c2cccc(Cl)c2)c1C(=O)Nc1ccccc1 ZINC000002346586 554159286 /nfs/dbraw/zinc/15/92/86/554159286.db2.gz ATEZFQRRSLRVNM-UHFFFAOYSA-N 0 0 469.997 7.127 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000002348388 554160209 /nfs/dbraw/zinc/16/02/09/554160209.db2.gz USXPEFIPTBHOJD-BCCVMWATSA-N 0 0 468.940 5.274 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000002349345 554160470 /nfs/dbraw/zinc/16/04/70/554160470.db2.gz QMHOGPDIOFTHDL-QHCPKHFHSA-N 0 0 476.882 5.061 50 30 JKEARN O[C@@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cn1c2ccccc2c2ccccc21 ZINC000002349427 554160717 /nfs/dbraw/zinc/16/07/17/554160717.db2.gz FSEGUWHCTLRWKP-GFCCVEGCSA-N 0 0 473.335 5.640 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCC3)=NC2=O)cc1C ZINC000002355726 554163674 /nfs/dbraw/zinc/16/36/74/554163674.db2.gz QRUHZYLYHUZOMD-XIEYBQDHSA-N 0 0 484.625 5.869 50 30 JKEARN C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)CC[C@H](C(C)(C)C)C3 ZINC000002357242 554164333 /nfs/dbraw/zinc/16/43/33/554164333.db2.gz AUCQKZWWKSCEFH-HNNXBMFYSA-N 0 0 498.747 6.377 50 30 JKEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Cl)c3)c2ncn1CCc1ccccc1 ZINC000002359153 554165090 /nfs/dbraw/zinc/16/50/90/554165090.db2.gz PIHZRYWIBCSCKO-OKCVXOCRSA-N 0 0 478.943 5.073 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccc(Cl)c1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000002370520 554170060 /nfs/dbraw/zinc/17/00/60/554170060.db2.gz XSHJJMIDAIUSMT-DEOSSOPVSA-N 0 0 490.909 5.057 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2C)SC1=S ZINC000002370630 554170078 /nfs/dbraw/zinc/17/00/78/554170078.db2.gz GPOCDPWLIODUHP-KQWNVCNZSA-N 0 0 475.639 6.024 50 30 JKEARN Cc1cccc(/C=N/n2c(N)c(C(=O)N[C@H](C)CCc3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002371523 554170776 /nfs/dbraw/zinc/17/07/76/554170776.db2.gz YAIBZVSCHOTENI-NJLKOBJSSA-N 0 0 476.584 5.108 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002371944 554170967 /nfs/dbraw/zinc/17/09/67/554170967.db2.gz CYYVDHQETXSJRL-UHFFFAOYSA-N 0 0 492.670 5.432 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc32)cc1 ZINC000002372319 554171287 /nfs/dbraw/zinc/17/12/87/554171287.db2.gz RZIPFNPQGCXLPZ-KBVAKVRCSA-N 0 0 476.584 5.907 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cccnc1 ZINC000002374468 554172673 /nfs/dbraw/zinc/17/26/73/554172673.db2.gz FXCKWNBWISVTRX-UHFFFAOYSA-N 0 0 487.429 5.295 50 30 JKEARN COc1cccc(C=C2Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)c1OC ZINC000002377212 554174056 /nfs/dbraw/zinc/17/40/56/554174056.db2.gz HIXANMHADCPYAR-FMCGGJTJSA-N 0 0 495.325 5.344 50 30 JKEARN C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1 ZINC000002386669 554177881 /nfs/dbraw/zinc/17/78/81/554177881.db2.gz NVPUVWBDTWBFRF-DNHJVCTKSA-N 0 0 481.728 9.857 50 30 JKEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)c1 ZINC000002393551 554180792 /nfs/dbraw/zinc/18/07/92/554180792.db2.gz HMUPQXZPBVREGZ-OKCVXOCRSA-N 0 0 462.557 5.733 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1Cl)-c1ccccc1CC21CCCC1 ZINC000002397071 554183336 /nfs/dbraw/zinc/18/33/36/554183336.db2.gz YUAGQQVKDFWBDX-UHFFFAOYSA-N 0 0 492.044 5.848 50 30 JKEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)C3CCCCC3)ccc2C1=O ZINC000002398195 554183836 /nfs/dbraw/zinc/18/38/36/554183836.db2.gz MNTQYOHYNNEEKD-MTJSOVHGSA-N 0 0 457.320 5.560 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 ZINC000002399018 554184710 /nfs/dbraw/zinc/18/47/10/554184710.db2.gz OCHCFGDKNWFEEE-OCSSWDANSA-N 0 0 468.605 5.409 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2sc(C)c(C)c2c1=O ZINC000002399172 554184723 /nfs/dbraw/zinc/18/47/23/554184723.db2.gz VZZHYDYSFZMBCL-UHFFFAOYSA-N 0 0 453.511 5.010 50 30 JKEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002399313 554184736 /nfs/dbraw/zinc/18/47/36/554184736.db2.gz YIEZLYNFTPXRIG-CCVNUDIWSA-N 0 0 454.921 5.263 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2C1CCCCCC1 ZINC000002400030 554185319 /nfs/dbraw/zinc/18/53/19/554185319.db2.gz QRFNBYZRGBGXFI-XMMPIXPASA-N 0 0 480.502 5.065 50 30 JKEARN C[C@@H](c1ccccc1)N1C(=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002404337 554187391 /nfs/dbraw/zinc/18/73/91/554187391.db2.gz PYBIVMQQUMNHIC-MQNRADLISA-N 0 0 488.481 5.103 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc(C)c(C)c2c1=O ZINC000002403886 554187460 /nfs/dbraw/zinc/18/74/60/554187460.db2.gz CXJZGKGXYBPLOE-UHFFFAOYSA-N 0 0 454.404 5.298 50 30 JKEARN Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)c1 ZINC000002410087 554191313 /nfs/dbraw/zinc/19/13/13/554191313.db2.gz LKPSJCXRCKIBGA-CCVNUDIWSA-N 0 0 489.988 5.152 50 30 JKEARN Cc1ccccc1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1 ZINC000002413868 554193853 /nfs/dbraw/zinc/19/38/53/554193853.db2.gz SQJTZLHGWBOXCL-QHCPKHFHSA-N 0 0 466.541 5.179 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c(OC)c1OC ZINC000002413886 554193967 /nfs/dbraw/zinc/19/39/67/554193967.db2.gz GGQCIHISWBXCPA-YVNNLAQVSA-N 0 0 487.335 6.214 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5C)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002414545 554194229 /nfs/dbraw/zinc/19/42/29/554194229.db2.gz INUVOWPEQOQXDS-HSZRJFAPSA-N 0 0 496.567 5.284 50 30 JKEARN Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccccc3Cl)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002415444 554194808 /nfs/dbraw/zinc/19/48/08/554194808.db2.gz SQFSJGSDHIZUKW-XMMPIXPASA-N 0 0 490.909 5.369 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002416774 554195581 /nfs/dbraw/zinc/19/55/81/554195581.db2.gz ZEGLYAGQBFGEBC-UHFFFAOYSA-N 0 0 469.545 5.042 50 30 JKEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3cccs3)ccc2C1=O ZINC000002417963 554196528 /nfs/dbraw/zinc/19/65/28/554196528.db2.gz DNARFDCKVXIKSW-ZDLGFXPLSA-N 0 0 457.301 5.355 50 30 JKEARN CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002418726 554196888 /nfs/dbraw/zinc/19/68/88/554196888.db2.gz CSCIJOMLQFTJCO-JOCHJYFZSA-N 0 0 474.007 5.455 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000002419185 554197173 /nfs/dbraw/zinc/19/71/73/554197173.db2.gz GDCXSRAGYGYUCY-UHFFFAOYSA-N 0 0 475.980 5.916 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(C)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002422104 554199064 /nfs/dbraw/zinc/19/90/64/554199064.db2.gz LSIUWAPCDDBGHF-UHFFFAOYSA-N 0 0 450.970 6.245 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c1=O ZINC000002424455 554200148 /nfs/dbraw/zinc/20/01/48/554200148.db2.gz JDIXBZHCKWANAF-UHFFFAOYSA-N 0 0 457.553 5.761 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c1OC ZINC000002424619 554200455 /nfs/dbraw/zinc/20/04/55/554200455.db2.gz BEDDYLAJGMRDFV-IMRQLAEWSA-N 0 0 493.515 6.657 50 30 JKEARN CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002425235 554200871 /nfs/dbraw/zinc/20/08/71/554200871.db2.gz BFAXSPYUTZSHMH-UHFFFAOYSA-N 0 0 454.571 5.499 50 30 JKEARN N#Cc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cc5c(cc4Cl)OCO5)C3=O)o2)cc1 ZINC000002425460 554200875 /nfs/dbraw/zinc/20/08/75/554200875.db2.gz ARKNIKLBKGXRTC-ODCIPOBUSA-N 0 0 464.886 5.437 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1=O ZINC000002426048 554201335 /nfs/dbraw/zinc/20/13/35/554201335.db2.gz SVCDVLQCICGDCI-UHFFFAOYSA-N 0 0 483.572 5.334 50 30 JKEARN CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002426182 554201520 /nfs/dbraw/zinc/20/15/20/554201520.db2.gz WDSSPTJKFDWPSP-UHFFFAOYSA-N 0 0 466.607 5.369 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)CCC1CCCCC1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000002427149 554202312 /nfs/dbraw/zinc/20/23/12/554202312.db2.gz OALWBKKJXKONTM-SANMLTNESA-N 0 0 490.566 5.450 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002427752 554202681 /nfs/dbraw/zinc/20/26/81/554202681.db2.gz GNQXTVKAFBTQNX-OCSSWDANSA-N 0 0 462.557 5.599 50 30 JKEARN COc1ccc(OC)c(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c1 ZINC000002429615 554204200 /nfs/dbraw/zinc/20/42/00/554204200.db2.gz XQJLQWKUYGZQDU-KSEXSDGBSA-N 0 0 457.309 6.206 50 30 JKEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc32)cc1C ZINC000002432190 554205554 /nfs/dbraw/zinc/20/55/54/554205554.db2.gz BJZOMIDXDIMXAA-OKCVXOCRSA-N 0 0 497.624 5.622 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)(C)C)cc2)C3=O)cc1OC ZINC000002434879 554207094 /nfs/dbraw/zinc/20/70/94/554207094.db2.gz XGZCBBSSZKYRCY-QFEZKATASA-N 0 0 458.510 5.837 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc5ccccc5c4O)nc3c1[C@@H]2c1ccccc1 ZINC000002435159 554207101 /nfs/dbraw/zinc/20/71/01/554207101.db2.gz UWXKTVCHYSNRKC-HSZRJFAPSA-N 0 0 488.547 5.818 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccc5ccccc54)nc3c1[C@@H]2c1ccccc1 ZINC000002439806 554209315 /nfs/dbraw/zinc/20/93/15/554209315.db2.gz LADYGRKMAFDAAK-XMMPIXPASA-N 0 0 472.548 6.112 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(Cl)c1 ZINC000002442312 554210332 /nfs/dbraw/zinc/21/03/32/554210332.db2.gz PRSYAFNSXCGQKL-UHFFFAOYSA-N 0 0 487.334 6.188 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2ccccc21 ZINC000002442553 554210428 /nfs/dbraw/zinc/21/04/28/554210428.db2.gz ZGEKKTJNPSBTNS-UHFFFAOYSA-N 0 0 464.978 5.581 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccc(C)c1 ZINC000002444678 554212262 /nfs/dbraw/zinc/21/22/62/554212262.db2.gz HCQUXJXPYJKIHZ-UHFFFAOYSA-N 0 0 457.397 5.241 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(C)cc1 ZINC000002445893 554213181 /nfs/dbraw/zinc/21/31/81/554213181.db2.gz GNWYWXMQPXSNLC-UHFFFAOYSA-N 0 0 466.916 5.843 50 30 JKEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C ZINC000002447071 554214235 /nfs/dbraw/zinc/21/42/35/554214235.db2.gz JXPCCIBUOHGCHB-UHFFFAOYSA-N 0 0 487.423 5.153 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002446945 554214331 /nfs/dbraw/zinc/21/43/31/554214331.db2.gz RNVNPEXHPPAPKF-UHFFFAOYSA-N 0 0 450.608 5.558 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)c1ccc2c(c1)OCO2 ZINC000002448946 554216087 /nfs/dbraw/zinc/21/60/87/554216087.db2.gz GIXYGFAQNDBINA-NKVSQWTQSA-N 0 0 465.255 5.013 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1Cl ZINC000002450391 554217435 /nfs/dbraw/zinc/21/74/35/554217435.db2.gz JUKCMPDIPAIPMT-UHFFFAOYSA-N 0 0 487.334 6.188 50 30 JKEARN CC(C)(C)c1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2-c2ccc(Cl)cc2)cc1 ZINC000002450961 554218163 /nfs/dbraw/zinc/21/81/63/554218163.db2.gz PHJUYXHLYXQFFH-UHFFFAOYSA-N 0 0 459.018 7.049 50 30 JKEARN C=CCc1ccc(OCCOc2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)c(OC)c1 ZINC000002452371 554219131 /nfs/dbraw/zinc/21/91/31/554219131.db2.gz NNJVWFBJJHXZKE-UHFFFAOYSA-N 0 0 488.609 5.725 50 30 JKEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000002453874 554220756 /nfs/dbraw/zinc/22/07/56/554220756.db2.gz HTSPWHPPXQINJC-UHFFFAOYSA-N 0 0 496.942 5.755 50 30 JKEARN C[C@@]12CN(Cc3ccc(Br)cc3)C[C@@](C)(CN(C(=S)Nc3ccccc3)C1)C2 ZINC000002485224 554226453 /nfs/dbraw/zinc/22/64/53/554226453.db2.gz CWEMGAJCWZDUJU-ZRZAMGCNSA-N 0 0 458.469 5.601 50 30 JKEARN C=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 ZINC000002495664 554228327 /nfs/dbraw/zinc/22/83/27/554228327.db2.gz INRQJQUGUVNMPS-UHFFFAOYSA-N 0 0 469.389 5.811 50 30 JKEARN O=C(Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1)c1ccc(Cl)cc1Cl ZINC000002521205 554232277 /nfs/dbraw/zinc/23/22/77/554232277.db2.gz JAHNGWXJORZSIC-ZMOGYAJESA-N 0 0 450.391 5.343 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1)c1ccccc1Cl ZINC000002532297 554232929 /nfs/dbraw/zinc/23/29/29/554232929.db2.gz SNIJJLNXADRXDU-WGOQTCKBSA-N 0 0 464.930 5.025 50 30 JKEARN COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000002530557 554232971 /nfs/dbraw/zinc/23/29/71/554232971.db2.gz SXWOTEMROBZNEI-DHRITJCHSA-N 0 0 480.417 5.352 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2c(OC(=O)c3cccc(C)c3)ccc3ccccc32)c1 ZINC000002542596 554234126 /nfs/dbraw/zinc/23/41/26/554234126.db2.gz NNBLXDVAPKCXRF-OGLMXYFKSA-N 0 0 453.567 5.996 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1cccc(Br)c1 ZINC000002543751 554234382 /nfs/dbraw/zinc/23/43/82/554234382.db2.gz KPKOAJRNOQEGRM-AFUMVMLFSA-N 0 0 498.402 5.306 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1)c1ccccc1Cl ZINC000002542962 554234421 /nfs/dbraw/zinc/23/44/21/554234421.db2.gz BEDXEAZMWLTCCJ-JVWAILMASA-N 0 0 459.958 6.033 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000002542970 554234435 /nfs/dbraw/zinc/23/44/35/554234435.db2.gz QDSAZZPPQMAPJF-DHRITJCHSA-N 0 0 474.369 5.542 50 30 JKEARN CCOc1cc(/C=N/NC(=S)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002543260 554234447 /nfs/dbraw/zinc/23/44/47/554234447.db2.gz VXFVBSKSMJXRFW-CVKSISIWSA-N 0 0 467.978 5.587 50 30 JKEARN CCOc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OCc1ccc(Cl)cc1 ZINC000002544451 554234655 /nfs/dbraw/zinc/23/46/55/554234655.db2.gz DETCMXKCKLMBOA-VULFUBBASA-N 0 0 474.413 6.292 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(F)cc2)cc1 ZINC000002544452 554234734 /nfs/dbraw/zinc/23/47/34/554234734.db2.gz USFRWSHPNQRXES-LQKURTRISA-N 0 0 473.529 5.527 50 30 JKEARN C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C ZINC000002544705 554235079 /nfs/dbraw/zinc/23/50/79/554235079.db2.gz CCAPSAUIBPTHST-UHFFFAOYSA-N 0 0 459.040 5.757 50 30 JKEARN CCOc1cc(/C=N/NC(=S)Nc2ccc(OC)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000002553545 554235645 /nfs/dbraw/zinc/23/56/45/554235645.db2.gz PVNFJBDGSYUIAA-CVKSISIWSA-N 0 0 469.994 5.647 50 30 JKEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1 ZINC000002553397 554235651 /nfs/dbraw/zinc/23/56/51/554235651.db2.gz RGWOEBVTANHZBM-WGOQTCKBSA-N 0 0 467.978 5.669 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1 ZINC000002573681 554237014 /nfs/dbraw/zinc/23/70/14/554237014.db2.gz RLCINGXCKLZAKL-JOCHJYFZSA-N 0 0 450.966 5.247 50 30 JKEARN CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc32)cc1 ZINC000002578237 554237672 /nfs/dbraw/zinc/23/76/72/554237672.db2.gz SLXIBQFIVQAHQQ-UHFFFAOYSA-N 0 0 479.620 7.763 50 30 JKEARN O=C(Oc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1Cl ZINC000002584983 554237894 /nfs/dbraw/zinc/23/78/94/554237894.db2.gz DZBUIEXAPCNPHK-WYMPLXKRSA-N 0 0 483.760 5.178 50 30 JKEARN Cc1c(C=NN=c2[nH]c3ccccc3s2)c2ccccc2n1CCCOc1cc(C)ccc1C(C)C ZINC000002590999 554238772 /nfs/dbraw/zinc/23/87/72/554238772.db2.gz WKYFXPCSCICDFM-ZCTHSVRISA-N 0 0 496.680 7.906 50 30 JKEARN Clc1ccccc1OCCCn1cc(C=NN=c2[nH]c3ccccc3s2)c2ccccc21 ZINC000002590184 554238823 /nfs/dbraw/zinc/23/88/23/554238823.db2.gz JDIMBFLXYRQEIH-JVWAILMASA-N 0 0 460.990 6.820 50 30 JKEARN Cc1cc(OCCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc(C)c1Cl ZINC000002595380 554239893 /nfs/dbraw/zinc/23/98/93/554239893.db2.gz GQKNPSWMKZKFQS-MUFRIFMGSA-N 0 0 489.044 7.436 50 30 JKEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc32)c1C ZINC000002616282 554241323 /nfs/dbraw/zinc/24/13/23/554241323.db2.gz UYMUQNLWKAZCAE-UHFFFAOYSA-N 0 0 458.945 6.199 50 30 JKEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccnc1Cl ZINC000002617382 554242065 /nfs/dbraw/zinc/24/20/65/554242065.db2.gz XXOYTXYINBCSKU-UHFFFAOYSA-N 0 0 472.014 5.254 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c1C ZINC000002619951 554244495 /nfs/dbraw/zinc/24/44/95/554244495.db2.gz LCGFGZPNCFUWLX-FQEVSTJZSA-N 0 0 471.026 5.357 50 30 JKEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 ZINC000002620298 554244858 /nfs/dbraw/zinc/24/48/58/554244858.db2.gz JIQUMQJWCRNSIK-QFIPXVFZSA-N 0 0 480.465 5.904 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c1 ZINC000002622965 554247130 /nfs/dbraw/zinc/24/71/30/554247130.db2.gz GPERLZCMMCYZGU-UHFFFAOYSA-N 0 0 486.576 5.124 50 30 JKEARN Cc1sc2nc(SCC(=O)N(CCC#N)c3ccc(F)cc3)n(-c3ccccc3)c(=O)c2c1C ZINC000002622848 554247157 /nfs/dbraw/zinc/24/71/57/554247157.db2.gz IRPPVPXMCAUBAH-UHFFFAOYSA-N 0 0 492.601 5.242 50 30 JKEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccc(F)cc1 ZINC000002623091 554247175 /nfs/dbraw/zinc/24/71/75/554247175.db2.gz KBJMGRIMMZCPHA-UHFFFAOYSA-N 0 0 492.963 5.217 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000002625564 554249300 /nfs/dbraw/zinc/24/93/00/554249300.db2.gz UKKZNBHTTQIPBE-UHFFFAOYSA-N 0 0 473.989 5.627 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(C)=O)c2)c1 ZINC000002628478 554251517 /nfs/dbraw/zinc/25/15/17/554251517.db2.gz YQVKCEQOFZUYJO-UHFFFAOYSA-N 0 0 498.988 5.185 50 30 JKEARN N#CCCn1cc(C=CC(=O)OCC(=O)c2ccc(Cl)cc2)c(-c2cc3ccccc3o2)n1 ZINC000002628677 554251529 /nfs/dbraw/zinc/25/15/29/554251529.db2.gz VSLXXJNRMDCUIE-DHZHZOJOSA-N 0 0 459.889 5.303 50 30 JKEARN CCN(CC)c1nc2c3c(n(-c4ccc(OC)cc4)c(=S)c(C#N)c3c1C#N)NC1(CCCCC1)N2 ZINC000002635297 554256115 /nfs/dbraw/zinc/25/61/15/554256115.db2.gz DEQRITPBCYRHBP-UHFFFAOYSA-N 0 0 499.644 5.851 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000002635787 554256385 /nfs/dbraw/zinc/25/63/85/554256385.db2.gz LJNZOBFRDFYATQ-HSZRJFAPSA-N 0 0 489.666 6.350 50 30 JKEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000002652107 554268052 /nfs/dbraw/zinc/26/80/52/554268052.db2.gz LJAPYLKHNVNUEO-UHFFFAOYSA-N 0 0 499.568 5.176 50 30 JKEARN CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc(F)c2)NC(=S)N1c1ccc(F)c(Cl)c1 ZINC000002664131 554277080 /nfs/dbraw/zinc/27/70/80/554277080.db2.gz MQXYPSFSJKUWPU-JOCHJYFZSA-N 0 0 454.929 6.211 50 30 JKEARN CCCCOc1ccc(/C=N/N=C2/NC(=O)C(Cc3c(Cl)cccc3Cl)S2)cc1OC ZINC000002670973 554279269 /nfs/dbraw/zinc/27/92/69/554279269.db2.gz AHLMTZCVRUTUFB-ORBAKXMTSA-N 0 0 480.417 5.345 50 30 JKEARN COc1cc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)ccc1OCc1ccccc1 ZINC000002668981 554279420 /nfs/dbraw/zinc/27/94/20/554279420.db2.gz OYEZVHYHFVMSCU-QNBNLKTOSA-N 0 0 479.989 5.092 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3Cl)C2=O)SC1=S ZINC000002672515 554279944 /nfs/dbraw/zinc/27/99/44/554279944.db2.gz RVZQSMFQFHPYQQ-FCQUAONHSA-N 0 0 499.101 6.819 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCC(=O)c1ccc(Cl)cc1 ZINC000002679321 554281184 /nfs/dbraw/zinc/28/11/84/554281184.db2.gz FVWKJULEUXIPEJ-UHFFFAOYSA-N 0 0 470.978 6.079 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O ZINC000002679471 554281644 /nfs/dbraw/zinc/28/16/44/554281644.db2.gz DIDWFKQSZVROIS-UHFFFAOYSA-N 0 0 482.030 6.004 50 30 JKEARN CC(C)(C)c1ccc(C(=O)N[C@@H](Nc2sc3c(c2C#N)CCCC3)C(Cl)(Cl)Cl)cc1 ZINC000002688062 554283840 /nfs/dbraw/zinc/28/38/40/554283840.db2.gz GHKYGMJKETUXRH-FQEVSTJZSA-N 0 0 484.880 6.334 50 30 JKEARN COc1ccc(NC(=NC2(C(Cl)(Cl)Cl)Oc3ccccc3O2)C(F)(F)F)cc1 ZINC000002689697 554285085 /nfs/dbraw/zinc/28/50/85/554285085.db2.gz MLIVQOYDFNTYNL-UHFFFAOYSA-N 0 0 455.647 5.563 50 30 JKEARN C=CCn1c(COc2cccc3cccnc32)nnc1SCC(=O)c1ccc(Cl)cc1 ZINC000002694910 554291840 /nfs/dbraw/zinc/29/18/40/554291840.db2.gz JEAHXTRXZWRETK-UHFFFAOYSA-N 0 0 450.951 5.220 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000002725927 554312082 /nfs/dbraw/zinc/31/20/82/554312082.db2.gz GYJSSAZQWPWBLP-UHFFFAOYSA-N 0 0 499.354 5.434 50 30 JKEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc2C1=O ZINC000002726680 554312563 /nfs/dbraw/zinc/31/25/63/554312563.db2.gz JKXXVGNXEGWIBZ-GEGDGZKASA-N 0 0 466.533 6.527 50 30 biogenic JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000002727150 554312936 /nfs/dbraw/zinc/31/29/36/554312936.db2.gz OLICQDCLMHXMNX-SSOJOUAXSA-N 0 0 489.593 5.478 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000002727149 554312994 /nfs/dbraw/zinc/31/29/94/554312994.db2.gz OLICQDCLMHXMNX-GKVSMKOHSA-N 0 0 489.593 5.478 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000002727255 554313158 /nfs/dbraw/zinc/31/31/58/554313158.db2.gz XFXYOSXCRBTCPS-HOYKHHGWSA-N 0 0 469.578 5.217 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002727257 554313191 /nfs/dbraw/zinc/31/31/91/554313191.db2.gz XFXYOSXCRBTCPS-MHECFPHRSA-N 0 0 469.578 5.217 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000002727221 554313214 /nfs/dbraw/zinc/31/32/14/554313214.db2.gz YCIHPVQQFDYUGI-XRHLQHRESA-N 0 0 499.563 5.116 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)sc2C1 ZINC000002729106 554313794 /nfs/dbraw/zinc/31/37/94/554313794.db2.gz GZDAYWMUQJBQPE-NTKDMRAZSA-N 0 0 460.668 7.243 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1ccccc1C ZINC000002729596 554314017 /nfs/dbraw/zinc/31/40/17/554314017.db2.gz LETACNBCVJXCPL-DUPRQXJUSA-N 0 0 485.008 8.025 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(F)c1 ZINC000002731760 554316104 /nfs/dbraw/zinc/31/61/04/554316104.db2.gz OPXBRSOAOXODSF-UUOWRZLLSA-N 0 0 469.940 5.030 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002731759 554316170 /nfs/dbraw/zinc/31/61/70/554316170.db2.gz OPXBRSOAOXODSF-MHECFPHRSA-N 0 0 469.940 5.030 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CCCOc3ccc(Cl)cc3Cl)sc2C1 ZINC000002736338 554319476 /nfs/dbraw/zinc/31/94/76/554319476.db2.gz PXISIDDUYFIIDA-CQSZACIVSA-N 0 0 465.446 6.875 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\c2cccc(Cl)c2Cl)C(=O)N1c1ccccc1CC ZINC000002740416 554321258 /nfs/dbraw/zinc/32/12/58/554321258.db2.gz MHIGHFWKUVYYOT-LEPGYMSLSA-N 0 0 481.448 7.927 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc4c(s3)CCCC4)nc21 ZINC000002745921 554323822 /nfs/dbraw/zinc/32/38/22/554323822.db2.gz OKNRZYLOUDEUGZ-KRWDZBQOSA-N 0 0 464.620 5.010 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc(-c4ccccc4)cs3)nc21 ZINC000002746254 554324055 /nfs/dbraw/zinc/32/40/55/554324055.db2.gz GEJXITFHTGCGED-HXUWFJFHSA-N 0 0 486.626 5.798 50 30 JKEARN CCCOc1c(Br)cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc1OCC ZINC000002753244 554327154 /nfs/dbraw/zinc/32/71/54/554327154.db2.gz OZZOEVAEIHQAHX-CPNJWEJPSA-N 0 0 475.408 5.837 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F ZINC000002757290 554328803 /nfs/dbraw/zinc/32/88/03/554328803.db2.gz WFRKCJJZTFUDRP-OSPHWJPCSA-N 0 0 469.940 5.030 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000002757641 554329088 /nfs/dbraw/zinc/32/90/88/554329088.db2.gz QVUWQZMXUFMLOL-NSYGIPOTSA-N 0 0 479.960 5.384 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2OC(C)C)C2=C(CCCC2=O)N1 ZINC000002757379 554329201 /nfs/dbraw/zinc/32/92/01/554329201.db2.gz MVVANODNUXCWDW-SANMLTNESA-N 0 0 461.558 5.064 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc21 ZINC000002757660 554329320 /nfs/dbraw/zinc/32/93/20/554329320.db2.gz ALNREXGABLYHAY-BTYSJIOQSA-N 0 0 497.660 6.498 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc21 ZINC000002757672 554329354 /nfs/dbraw/zinc/32/93/54/554329354.db2.gz YWMRGRXXFRECTP-MNNSJKJDSA-N 0 0 481.592 6.163 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002757909 554329366 /nfs/dbraw/zinc/32/93/66/554329366.db2.gz REWDVTGENHXHJC-ZBLYBZFDSA-N 0 0 476.016 6.578 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002757911 554329384 /nfs/dbraw/zinc/32/93/84/554329384.db2.gz REWDVTGENHXHJC-IDISGSTGSA-N 0 0 476.016 6.578 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccs1 ZINC000002758794 554330258 /nfs/dbraw/zinc/33/02/58/554330258.db2.gz JABIRCFKNWNSOP-FYSMJZIKSA-N 0 0 488.074 6.059 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccs1 ZINC000002758795 554330351 /nfs/dbraw/zinc/33/03/51/554330351.db2.gz JABIRCFKNWNSOP-UPCLLVRISA-N 0 0 488.074 6.059 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002758786 554330368 /nfs/dbraw/zinc/33/03/68/554330368.db2.gz WLMYQHLJEJRMEJ-XDHUDOTRSA-N 0 0 467.587 5.080 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3sc4cccc(Cl)c4c3Cl)sc2C1 ZINC000002758971 554330520 /nfs/dbraw/zinc/33/05/20/554330520.db2.gz QSMPLJMZOIMLPJ-NSHDSACASA-N 0 0 463.455 7.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)cc1 ZINC000002758830 554330546 /nfs/dbraw/zinc/33/05/46/554330546.db2.gz XMNDGVPJQGFNLI-NIYFSFCBSA-N 0 0 495.616 5.492 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 ZINC000002759156 554330578 /nfs/dbraw/zinc/33/05/78/554330578.db2.gz DJKBURUNKHLPES-RUZDIDTESA-N 0 0 479.548 5.190 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002765336 554333407 /nfs/dbraw/zinc/33/34/07/554333407.db2.gz ORLQMGMNKYAJBA-UUOWRZLLSA-N 0 0 486.033 5.731 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002765335 554333431 /nfs/dbraw/zinc/33/34/31/554333431.db2.gz ORLQMGMNKYAJBA-MHECFPHRSA-N 0 0 486.033 5.731 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 ZINC000002769557 554335750 /nfs/dbraw/zinc/33/57/50/554335750.db2.gz UKNAWDIFWCONFM-DEOSSOPVSA-N 0 0 455.938 5.351 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 ZINC000002769818 554335790 /nfs/dbraw/zinc/33/57/90/554335790.db2.gz RKVXDYWYGUAYAK-RUZDIDTESA-N 0 0 483.992 5.988 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(F)cc1 ZINC000002771855 554336747 /nfs/dbraw/zinc/33/67/47/554336747.db2.gz PPIPEWXIPVGELT-CLOONOSVSA-N 0 0 483.967 5.420 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(F)cc1 ZINC000002771811 554336754 /nfs/dbraw/zinc/33/67/54/554336754.db2.gz DBSAYPQIWNRFFO-OSPHWJPCSA-N 0 0 469.940 5.030 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 ZINC000002771833 554336819 /nfs/dbraw/zinc/33/68/19/554336819.db2.gz GIKVRMIDDRHKNB-WAIKUNEKSA-N 0 0 457.617 5.307 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 ZINC000002771860 554336837 /nfs/dbraw/zinc/33/68/37/554336837.db2.gz UVKAKEHHGFTVQA-IQGLISFBSA-N 0 0 496.003 5.759 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F ZINC000002772077 554337087 /nfs/dbraw/zinc/33/70/87/554337087.db2.gz COTGBPVIOYXQPR-BVZFJXPGSA-N 0 0 483.967 5.420 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 ZINC000002771964 554337150 /nfs/dbraw/zinc/33/71/50/554337150.db2.gz VZGKBQQFJPWPDV-BCHFMIIMSA-N 0 0 496.003 5.672 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000002772101 554337368 /nfs/dbraw/zinc/33/73/68/554337368.db2.gz LZZWMYKNAKCBNK-KKSFZXQISA-N 0 0 459.658 5.468 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000002772098 554337382 /nfs/dbraw/zinc/33/73/82/554337382.db2.gz JVDDQTQUUNKEPX-AOMKIAJQSA-N 0 0 491.531 5.318 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F ZINC000002772079 554337396 /nfs/dbraw/zinc/33/73/96/554337396.db2.gz COTGBPVIOYXQPR-CJAUYULYSA-N 0 0 483.967 5.420 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000002772111 554337404 /nfs/dbraw/zinc/33/74/04/554337404.db2.gz OCOHEIAFHKWTEI-KDYSTLNUSA-N 0 0 475.585 5.327 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Cl ZINC000002772128 554337424 /nfs/dbraw/zinc/33/74/24/554337424.db2.gz UPHSNEKDYHGIRW-DWXRJYCRSA-N 0 0 496.003 5.672 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3scc(-c4cc(C)ccc4C)c3C#N)c3ccccc3n2)o1 ZINC000002773348 554338167 /nfs/dbraw/zinc/33/81/67/554338167.db2.gz OKGVLACCFOINFD-UHFFFAOYSA-N 0 0 463.562 7.273 50 30 JKEARN CCCc1ccc(-c2c(C)sc(NC(=O)COc3cc(Cl)ccc3Cl)c2C#N)cc1 ZINC000002774302 554338505 /nfs/dbraw/zinc/33/85/05/554338505.db2.gz DRDFJTMSOZFRRD-UHFFFAOYSA-N 0 0 459.398 6.872 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000002775256 554338762 /nfs/dbraw/zinc/33/87/62/554338762.db2.gz BBLWDVJIXBQFOU-AREMUKBSSA-N 0 0 477.626 5.530 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F ZINC000002775563 554339198 /nfs/dbraw/zinc/33/91/98/554339198.db2.gz XNDIAJUPNYILCA-SIBVEZHUSA-N 0 0 495.616 5.492 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br ZINC000002776139 554339528 /nfs/dbraw/zinc/33/95/28/554339528.db2.gz BIBYABZCDDPSRZ-IRYIGKPUSA-N 0 0 494.429 6.152 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000002776196 554339576 /nfs/dbraw/zinc/33/95/76/554339576.db2.gz GXKYHKABRHGUNQ-SANMLTNESA-N 0 0 459.586 5.823 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000002779770 554341368 /nfs/dbraw/zinc/34/13/68/554341368.db2.gz DCEWKQOSFUJHEE-NIYFSFCBSA-N 0 0 496.003 5.290 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccsc1 ZINC000002788583 554345429 /nfs/dbraw/zinc/34/54/29/554345429.db2.gz AKRXFAMEACULNS-KBMIEXCESA-N 0 0 481.614 5.087 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002788598 554345446 /nfs/dbraw/zinc/34/54/46/554345446.db2.gz VQHRFYRDEJODMX-RXFWQSSRSA-N 0 0 495.616 5.492 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccsc1 ZINC000002788586 554345461 /nfs/dbraw/zinc/34/54/61/554345461.db2.gz AKRXFAMEACULNS-DFBJGRDBSA-N 0 0 481.614 5.087 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002788684 554345479 /nfs/dbraw/zinc/34/54/79/554345479.db2.gz VXHJHVFOLDQHDX-NBGIEHNGSA-N 0 0 482.045 5.998 50 30 JKEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 ZINC000002790006 554346225 /nfs/dbraw/zinc/34/62/25/554346225.db2.gz NRIXZLUBIGVOPY-QPSGOUHRSA-N 0 0 477.718 5.408 50 30 JKEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(F)cc1Cl ZINC000002790984 554346551 /nfs/dbraw/zinc/34/65/51/554346551.db2.gz HJZWLYUKZYVUMM-PGGKNCGUSA-N 0 0 456.877 5.200 50 30 JKEARN CCOc1ccc(COc2ccc(/C=N/n3c(SC)nnc3C(F)F)cc2)cc1OCC ZINC000002791280 554346737 /nfs/dbraw/zinc/34/67/37/554346737.db2.gz FIWZYHKDISKAOF-DHRITJCHSA-N 0 0 462.522 5.196 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3cc(Br)ccc3OC(F)F)sc2C1 ZINC000002791231 554346801 /nfs/dbraw/zinc/34/68/01/554346801.db2.gz CNVHRXTXHYPTEZ-NSHDSACASA-N 0 0 483.378 6.387 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000002792805 554348280 /nfs/dbraw/zinc/34/82/80/554348280.db2.gz FFOWBENPJQXHQE-KOSHJBKYSA-N 0 0 486.033 5.731 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000002792792 554348328 /nfs/dbraw/zinc/34/83/28/554348328.db2.gz XXUYJCYBONORAW-WAIKUNEKSA-N 0 0 457.617 5.139 50 30 JKEARN N#Cc1c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)sc2c1CCCC2 ZINC000002793152 554348555 /nfs/dbraw/zinc/34/85/55/554348555.db2.gz AIBNYFKSHRXDRA-UHFFFAOYSA-N 0 0 467.388 6.092 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)sc2C1 ZINC000002793701 554349555 /nfs/dbraw/zinc/34/95/55/554349555.db2.gz FPUKGEMBUJCKSP-KRWDZBQOSA-N 0 0 497.462 6.030 50 30 JKEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(OC(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002796909 554351011 /nfs/dbraw/zinc/35/10/11/554351011.db2.gz LBBZDLVMHILUDD-OAQYLSRUSA-N 0 0 462.512 5.202 50 30 JKEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(OC(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002796910 554351019 /nfs/dbraw/zinc/35/10/19/554351019.db2.gz LBBZDLVMHILUDD-NRFANRHFSA-N 0 0 462.512 5.202 50 30 JKEARN CCCCOc1ccccc1/C=C1\S/C(=N\c2cccc(C)c2)N(c2cccc(C)c2)C1=O ZINC000002807337 554357453 /nfs/dbraw/zinc/35/74/53/554357453.db2.gz AQJQBDIWFWMYQD-DSTPSKMHSA-N 0 0 456.611 7.291 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000002810313 554359969 /nfs/dbraw/zinc/35/99/69/554359969.db2.gz SCPAPOOOWOXFJZ-UHFFFAOYSA-N 0 0 499.651 6.677 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(CCC3CCCCC3)C2=O)cc1OC ZINC000002812570 554360827 /nfs/dbraw/zinc/36/08/27/554360827.db2.gz UMZSUMVARUVFNL-RGEXLXHISA-N 0 0 452.041 6.085 50 30 JKEARN O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cc2ccccc2o1 ZINC000002812981 554361203 /nfs/dbraw/zinc/36/12/03/554361203.db2.gz YWLZJTNZMKYUIE-UHFFFAOYSA-N 0 0 469.316 5.198 50 30 JKEARN O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1 ZINC000002815558 554362496 /nfs/dbraw/zinc/36/24/96/554362496.db2.gz AMKIQSBMMJOHIM-UHFFFAOYSA-N 0 0 463.740 5.105 50 30 JKEARN CN(c1ccccc1)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002819376 554364336 /nfs/dbraw/zinc/36/43/36/554364336.db2.gz IWHDBOVPMFDLCE-UHFFFAOYSA-N 0 0 455.598 6.855 50 30 JKEARN C(=N/c1ccc(Cc2ccc(/N=C/c3ccc4ccccc4c3)cc2)cc1)\c1ccc2ccccc2c1 ZINC000002821222 554364531 /nfs/dbraw/zinc/36/45/31/554364531.db2.gz OIDMEEWVEGKNCK-QNNNQOJKSA-N 0 0 474.607 9.085 50 30 JKEARN CCOc1cc(/C=C2\N=C(SC)SC2=O)cc(Br)c1OCc1ccccc1 ZINC000002822821 554364835 /nfs/dbraw/zinc/36/48/35/554364835.db2.gz USWYXNROGKXBCR-YBEGLDIGSA-N 0 0 464.406 5.760 50 30 JKEARN COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(Cl)c1OCc1ccccc1 ZINC000002823476 554365162 /nfs/dbraw/zinc/36/51/62/554365162.db2.gz ARBFODWZEPMDRO-BKUYFWCQSA-N 0 0 482.026 6.831 50 30 JKEARN CCCCN1C2=C(C(=O)c3ccccc32)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C1CCCC2=O ZINC000002826318 554366423 /nfs/dbraw/zinc/36/64/23/554366423.db2.gz YIQNPDCRFHSHIU-QFIPXVFZSA-N 0 0 452.381 6.807 50 30 JKEARN Cc1c(C)c([N+](=O)[O-])ccc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 ZINC000002829890 554367658 /nfs/dbraw/zinc/36/76/58/554367658.db2.gz ZJWNSLQOYPTYJI-SSEXGKCCSA-N 0 0 492.575 7.934 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S ZINC000002831914 554368373 /nfs/dbraw/zinc/36/83/73/554368373.db2.gz HOTUSPFRGXWVDF-WOJGMQOQSA-N 0 0 466.411 5.968 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000002834464 554368757 /nfs/dbraw/zinc/36/87/57/554368757.db2.gz SWYKVESLABFPSL-SANMLTNESA-N 0 0 499.563 5.019 50 30 biogenic JKEARN N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccccc3Br)cc2s1 ZINC000002836375 554369953 /nfs/dbraw/zinc/36/99/53/554369953.db2.gz JFXDMOUBAWZBAV-UHFFFAOYSA-N 0 0 480.412 6.475 50 30 JKEARN C(=N/c1ccc(Cc2ccc(/N=C/c3cccc4ccccc34)cc2)cc1)\c1cccc2ccccc12 ZINC000002839336 554371862 /nfs/dbraw/zinc/37/18/62/554371862.db2.gz ZUVGXOWGHHQUOS-QNNNQOJKSA-N 0 0 474.607 9.085 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 ZINC000002842871 554373699 /nfs/dbraw/zinc/37/36/99/554373699.db2.gz XUEKFAPKOHSNMQ-FQEVSTJZSA-N 0 0 459.527 5.083 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000002844554 554375106 /nfs/dbraw/zinc/37/51/06/554375106.db2.gz FELMNAXECXXPQZ-UQBPGWFLSA-N 0 0 465.590 5.861 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000002844555 554375120 /nfs/dbraw/zinc/37/51/20/554375120.db2.gz FELMNAXECXXPQZ-DFBJGRDBSA-N 0 0 465.590 5.861 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000002844982 554375447 /nfs/dbraw/zinc/37/54/47/554375447.db2.gz SVTDODDXBIIGLB-NFQMXDRXSA-N 0 0 469.537 5.997 50 30 JKEARN CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000002847072 554376703 /nfs/dbraw/zinc/37/67/03/554376703.db2.gz HZCIUDLTRWXEGP-SFHVURJKSA-N 0 0 493.702 5.704 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccc(Cl)cc1 ZINC000002848252 554377177 /nfs/dbraw/zinc/37/71/77/554377177.db2.gz GFHOXDNCGDCTLZ-UHFFFAOYSA-N 0 0 499.768 5.556 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cccc(Cl)c1Cl)sc1c2CCCC1 ZINC000002849178 554377604 /nfs/dbraw/zinc/37/76/04/554377604.db2.gz BJFBUOMNGRGGIZ-UHFFFAOYSA-N 0 0 480.442 5.560 50 30 JKEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl ZINC000002849410 554377707 /nfs/dbraw/zinc/37/77/07/554377707.db2.gz YGNUPNANDCJLMX-UHFFFAOYSA-N 0 0 463.390 5.101 50 30 JKEARN C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccccc1OC ZINC000002850820 554378653 /nfs/dbraw/zinc/37/86/53/554378653.db2.gz FWKMRJPKZPFCGJ-UHFFFAOYSA-N 0 0 474.586 5.244 50 30 JKEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000002852882 554380565 /nfs/dbraw/zinc/38/05/65/554380565.db2.gz MKALHEOKIOVBIA-UHFFFAOYSA-N 0 0 482.915 5.446 50 30 JKEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1Cl ZINC000002853467 554381205 /nfs/dbraw/zinc/38/12/05/554381205.db2.gz IPFATAODVGOHRD-UHFFFAOYSA-N 0 0 470.023 5.327 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccccc2)cc1OC ZINC000002854035 554381812 /nfs/dbraw/zinc/38/18/12/554381812.db2.gz SXDNXKSVNLNHTJ-SANMLTNESA-N 0 0 485.511 5.293 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccc(Br)cc1 ZINC000002856725 554383424 /nfs/dbraw/zinc/38/34/24/554383424.db2.gz OVAQHHNACLAINX-UHFFFAOYSA-N 0 0 493.814 5.286 50 30 JKEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000002857108 554383766 /nfs/dbraw/zinc/38/37/66/554383766.db2.gz DIMDMECATPQQOK-UHFFFAOYSA-N 0 0 496.942 5.467 50 30 JKEARN CC(=O)c1cccc(NC(=S)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)c1 ZINC000002858595 554385063 /nfs/dbraw/zinc/38/50/63/554385063.db2.gz OVTROPGRMNPDNF-UHFFFAOYSA-N 0 0 498.420 5.918 50 30 JKEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000002859316 554385848 /nfs/dbraw/zinc/38/58/48/554385848.db2.gz PRBHMOJHFZXIAG-UHFFFAOYSA-N 0 0 480.634 5.523 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000002861693 554388547 /nfs/dbraw/zinc/38/85/47/554388547.db2.gz VLKCTFXFFRTRFC-VWLOTQADSA-N 0 0 475.526 5.036 50 30 JKEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl ZINC000002861937 554388935 /nfs/dbraw/zinc/38/89/35/554388935.db2.gz YEZCFZZTQRVOAL-NRFANRHFSA-N 0 0 483.037 5.610 50 30 JKEARN Cc1[nH]c2ccc(-c3nnc(SCCC#N)n3-c3ccc(Br)cc3)cc2c1C ZINC000002864867 554390886 /nfs/dbraw/zinc/39/08/86/554390886.db2.gz RQVPTBHGBAPIGM-UHFFFAOYSA-N 0 0 452.381 5.801 50 30 JKEARN CC(C)Oc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)c1 ZINC000002868173 554393482 /nfs/dbraw/zinc/39/34/82/554393482.db2.gz OPCYTSSQKBYENK-UHFFFAOYSA-N 0 0 453.567 6.363 50 30 JKEARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(Cl)c2Cl)cc1 ZINC000002871242 554395624 /nfs/dbraw/zinc/39/56/24/554395624.db2.gz QXTBDSQQXMQBDV-UHFFFAOYSA-N 0 0 488.396 5.202 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2 ZINC000002878542 554400268 /nfs/dbraw/zinc/40/02/68/554400268.db2.gz VMYQTMONPPNVOO-GOSISDBHSA-N 0 0 457.353 5.091 50 30 JKEARN CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002879275 554400600 /nfs/dbraw/zinc/40/06/00/554400600.db2.gz KCUMDHFXPSMUDX-UHFFFAOYSA-N 0 0 465.634 6.190 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1 ZINC000002881109 554403007 /nfs/dbraw/zinc/40/30/07/554403007.db2.gz CHNGUGXUXZJFRW-CRICUBBOSA-N 0 0 479.960 5.382 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1 ZINC000002885003 554406096 /nfs/dbraw/zinc/40/60/96/554406096.db2.gz KXUZYCKJGMHUIG-UHFFFAOYSA-N 0 0 469.364 5.371 50 30 JKEARN CCc1c(C#N)c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2c1C(=O)CC(C)(C)C2 ZINC000002889277 554407878 /nfs/dbraw/zinc/40/78/78/554407878.db2.gz HQBUMEUESYLZAU-UHFFFAOYSA-N 0 0 489.616 6.192 50 30 JKEARN COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)c(O)c4)c(C)c3)cc2C)cc1O ZINC000002894909 554409377 /nfs/dbraw/zinc/40/93/77/554409377.db2.gz AHXQOZBLQQBGCG-LTTYKRRRSA-N 0 0 480.564 6.900 50 30 JKEARN COc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(OC)c(O)c4)cc3)cc2)cc1O ZINC000002894905 554409414 /nfs/dbraw/zinc/40/94/14/554409414.db2.gz PCOHOOSGULIKCX-GFTXTJKWSA-N 0 0 466.537 6.207 50 30 JKEARN O=C(Nc1ccccc1C#Cc1ccccc1NC(=O)c1ccccc1F)c1ccccc1F ZINC000002903248 554410323 /nfs/dbraw/zinc/41/03/23/554410323.db2.gz LOMAQJXWYXIMTI-UHFFFAOYSA-N 0 0 452.460 5.869 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(Cc2ccccc2)c1NC(=O)c1ccc(Br)o1 ZINC000003169327 554428075 /nfs/dbraw/zinc/42/80/75/554428075.db2.gz YQRYROKLRGJFNO-UHFFFAOYSA-N 0 0 472.302 5.112 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1 ZINC000003256872 554437729 /nfs/dbraw/zinc/43/77/29/554437729.db2.gz SCYVHBOBFDZWFC-UHFFFAOYSA-N 0 0 478.573 5.772 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)c3ccc(C#N)cc3)n2-c2ccccc2C(C)C)cc1 ZINC000003256286 554437737 /nfs/dbraw/zinc/43/77/37/554437737.db2.gz OFLITTXAFUKGKV-UHFFFAOYSA-N 0 0 468.582 5.913 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 ZINC000003262643 554438892 /nfs/dbraw/zinc/43/88/92/554438892.db2.gz OQZJVRPGJFPZQW-UHFFFAOYSA-N 0 0 453.470 5.412 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccc3OCc3ccc(F)cc3)sc2C1 ZINC000003291010 554444461 /nfs/dbraw/zinc/44/44/61/554444461.db2.gz FNRBAKFYNPXMEM-MRXNPFEDSA-N 0 0 478.545 5.258 50 30 JKEARN Cc1ccc(-c2oc(NC(=O)c3cccc([N+](=O)[O-])c3C)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000003305398 554447996 /nfs/dbraw/zinc/44/79/96/554447996.db2.gz MBRNNPRDNCBYEC-UHFFFAOYSA-N 0 0 451.482 6.571 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1Cl ZINC000003319565 554450573 /nfs/dbraw/zinc/45/05/73/554450573.db2.gz RLKOFHWQICNCQY-UHFFFAOYSA-N 0 0 485.392 5.532 50 30 JKEARN CCN(CC)c1nc2nc(C)nc3[nH]c4c(c(c1C#N)c23)CC(=O)N4c1cc(Cl)cc(Cl)c1 ZINC000003329604 554452805 /nfs/dbraw/zinc/45/28/05/554452805.db2.gz PIJUNFZPDKXRFF-UHFFFAOYSA-N 0 0 480.359 5.060 50 30 JKEARN COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1C ZINC000003352163 554456974 /nfs/dbraw/zinc/45/69/74/554456974.db2.gz WNSYTBMUISQQSY-SFHVURJKSA-N 0 0 462.571 5.375 50 30 JKEARN COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cc(Cl)ccc2OC)cc1Cl ZINC000003360327 554458301 /nfs/dbraw/zinc/45/83/01/554458301.db2.gz YMRHNBHBHIBNLV-UHFFFAOYSA-N 0 0 497.407 6.422 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 ZINC000003376073 554460277 /nfs/dbraw/zinc/46/02/77/554460277.db2.gz FCZPHVAEVOKGNY-BUHFOSPRSA-N 0 0 482.927 5.259 50 30 JKEARN C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)Nc1cccc(C#N)c1 ZINC000003449727 554464921 /nfs/dbraw/zinc/46/49/21/554464921.db2.gz NCEHESZABRSDLV-CQSZACIVSA-N 0 0 452.967 5.156 50 30 JKEARN Cc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4S[C@@]32c2ccccc2)cc1 ZINC000003772523 554470557 /nfs/dbraw/zinc/47/05/57/554470557.db2.gz BIYMQHDYSXKKFC-PMERELPUSA-N 0 0 474.585 6.393 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc(Cl)cc2)N(CCc2ccccc2)C1=O ZINC000004089334 554472625 /nfs/dbraw/zinc/47/26/25/554472625.db2.gz FUYOOHYGVYDFMW-SMTACHQSSA-N 0 0 478.042 6.557 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2)C1=O ZINC000004089339 554472636 /nfs/dbraw/zinc/47/26/36/554472636.db2.gz RSYOLEFDKMWQDG-SMTACHQSSA-N 0 0 461.587 6.043 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O ZINC000004089400 554472799 /nfs/dbraw/zinc/47/27/99/554472799.db2.gz UIOVZBXRKDFYEZ-SMTACHQSSA-N 0 0 478.042 6.557 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2)C1=O ZINC000004089409 554472833 /nfs/dbraw/zinc/47/28/33/554472833.db2.gz GMLMHZLFPXNQIF-ILRPLKKTSA-N 0 0 496.032 6.696 50 30 JKEARN CSc1sc(C)cc1[C@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004125674 554475754 /nfs/dbraw/zinc/47/57/54/554475754.db2.gz LSTOTWVPWBNINQ-NRFANRHFSA-N 0 0 467.660 5.725 50 30 JKEARN N#C[C@@H](c1cccc(Cl)c1)[C@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000004546954 554478398 /nfs/dbraw/zinc/47/83/98/554478398.db2.gz UGOKGNOHVCNHEW-YADHBBJMSA-N 0 0 473.197 7.420 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(Cl)cc3)[nH]c(=O)c1[C@H]2c1ccccc1 ZINC000004793512 554480668 /nfs/dbraw/zinc/48/06/68/554480668.db2.gz GROIQQLWQBONPL-FQEVSTJZSA-N 0 0 478.017 6.329 50 30 JKEARN CCN(CC)c1ccc(Nc2c(Cc3ccccc3)c(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000005351309 554488980 /nfs/dbraw/zinc/48/89/80/554488980.db2.gz ZRZIGZPMURJHOH-UHFFFAOYSA-N 0 0 459.597 6.848 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000005918146 554495693 /nfs/dbraw/zinc/49/56/93/554495693.db2.gz PKXHINKODSDGCX-QHCPKHFHSA-N 0 0 464.537 5.086 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000005918707 554495704 /nfs/dbraw/zinc/49/57/04/554495704.db2.gz RDFDYWZONGASSH-UZTOHYMASA-N 0 0 498.579 5.362 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000005918614 554495769 /nfs/dbraw/zinc/49/57/69/554495769.db2.gz HGXCCBGFQSLJOW-VWLOTQADSA-N 0 0 493.531 5.775 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000005918247 554495775 /nfs/dbraw/zinc/49/57/75/554495775.db2.gz ULOHJNTYUAHSON-NGOKVRLYSA-N 0 0 496.538 5.555 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000005917285 554495776 /nfs/dbraw/zinc/49/57/76/554495776.db2.gz BADRAHKJPIJWLY-MHZLTWQESA-N 0 0 479.576 6.551 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]nc1-c1ccc(Cl)cc1 ZINC000005917804 554495779 /nfs/dbraw/zinc/49/57/79/554495779.db2.gz POANNVAKCGNANT-UHFFFAOYSA-N 0 0 450.966 6.130 50 30 JKEARN Cc1cc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c(C(C)C)cc1O ZINC000006023531 554500257 /nfs/dbraw/zinc/50/02/57/554500257.db2.gz KXJZROLBEIIAIE-UHFFFAOYSA-N 0 0 487.419 5.834 50 30 JKEARN Cc1nc(-c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(Cl)cc3Cl)nc2C)cs1 ZINC000006059050 554500953 /nfs/dbraw/zinc/50/09/53/554500953.db2.gz GDMOZVCHBMYMDM-UHFFFAOYSA-N 0 0 499.470 5.071 50 30 JKEARN Cc1nc(-c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc2C)cs1 ZINC000006059067 554500984 /nfs/dbraw/zinc/50/09/84/554500984.db2.gz CPDLHKBNXWYWOX-UHFFFAOYSA-N 0 0 486.688 5.062 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(F)c(Br)c1 ZINC000006077193 554502853 /nfs/dbraw/zinc/50/28/53/554502853.db2.gz WFOXPKGMJMEBGA-XMMPIXPASA-N 0 0 450.351 7.051 50 30 JKEARN Cc1cccc(N=C2C=C(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)c1 ZINC000006133475 554505631 /nfs/dbraw/zinc/50/56/31/554505631.db2.gz RWIIYDYETHPRRY-YYADALCUSA-N 0 0 481.371 5.128 50 30 JKEARN O=C1N/C(=N/N=C/c2ccc(-c3ccc(Br)cc3)o2)S[C@H]1Cc1ccc(Cl)cc1 ZINC000006147864 554511132 /nfs/dbraw/zinc/51/11/32/554511132.db2.gz NZCBTSSIBBQHIC-OGBFJMLUSA-N 0 0 488.794 5.527 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)NC[C@H]3CCCO3)c2C#N)cc1 ZINC000006147980 554511407 /nfs/dbraw/zinc/51/14/07/554511407.db2.gz DWXIAKUQWVMALR-OAQYLSRUSA-N 0 0 494.016 5.337 50 30 JKEARN C[C@H](Sc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N)C(=O)Nc1ccccc1 ZINC000006177213 554514655 /nfs/dbraw/zinc/51/46/55/554514655.db2.gz CRHRQMSNQQFIGP-SFHVURJKSA-N 0 0 479.561 6.135 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c(C)cc(C)cc3C)c2C#N)cc1 ZINC000006177727 554515284 /nfs/dbraw/zinc/51/52/84/554515284.db2.gz VGQZGTXPEOZWDV-UHFFFAOYSA-N 0 0 493.632 6.952 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000006189480 554516239 /nfs/dbraw/zinc/51/62/39/554516239.db2.gz CVWIXMNFMGRJLR-UHFFFAOYSA-N 0 0 477.973 5.612 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006196393 554518649 /nfs/dbraw/zinc/51/86/49/554518649.db2.gz XOPAAWODOIJANI-SANMLTNESA-N 0 0 475.585 5.312 50 30 JKEARN COc1ccc(/C=C/C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2Cl)cc1 ZINC000006239717 554520912 /nfs/dbraw/zinc/52/09/12/554520912.db2.gz DHOBHMVLMUMOTL-MDWZMJQESA-N 0 0 494.772 6.516 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 ZINC000006245879 554522233 /nfs/dbraw/zinc/52/22/33/554522233.db2.gz OHRVVRFCMWBSCX-UHFFFAOYSA-N 0 0 453.542 6.466 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3C)n2)cc1 ZINC000006245945 554522260 /nfs/dbraw/zinc/52/22/60/554522260.db2.gz HPAXPOBOUMJSAX-UHFFFAOYSA-N 0 0 498.051 7.597 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3CCCc4ccccc43)n2)cc1 ZINC000006245740 554522292 /nfs/dbraw/zinc/52/22/92/554522292.db2.gz WLPIHIYESZPXJC-UHFFFAOYSA-N 0 0 475.617 6.667 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(Cl)ccc3C)n2)cc1 ZINC000006245783 554522294 /nfs/dbraw/zinc/52/22/94/554522294.db2.gz CVNMXMGPGHUZRW-UHFFFAOYSA-N 0 0 484.024 7.288 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccc(C)cc1 ZINC000006245716 554522297 /nfs/dbraw/zinc/52/22/97/554522297.db2.gz FKXFBPSKUVNQNN-SMIHKQSGSA-N 0 0 456.380 5.156 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 ZINC000006246484 554522717 /nfs/dbraw/zinc/52/27/17/554522717.db2.gz SFEJDBBCIBWSOR-UHFFFAOYSA-N 0 0 498.051 7.597 50 30 JKEARN COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1 ZINC000006296903 554528397 /nfs/dbraw/zinc/52/83/97/554528397.db2.gz XEYZNRIUVYNJLO-NYFMKLKXSA-N 0 0 486.615 7.269 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OCC ZINC000006355724 554532593 /nfs/dbraw/zinc/53/25/93/554532593.db2.gz OHCJDSHHOCUMRP-QHCPKHFHSA-N 0 0 465.502 5.147 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000006355372 554532623 /nfs/dbraw/zinc/53/26/23/554532623.db2.gz SUKZZWPEGBHTIE-RUZDIDTESA-N 0 0 491.540 5.254 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000006406755 554533544 /nfs/dbraw/zinc/53/35/44/554533544.db2.gz ZCUNXQDXEKGJLI-JOCHJYFZSA-N 0 0 467.443 5.805 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000006406341 554533593 /nfs/dbraw/zinc/53/35/93/554533593.db2.gz ZCUNXQDXEKGJLI-QFIPXVFZSA-N 0 0 467.443 5.805 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000006406749 554533640 /nfs/dbraw/zinc/53/36/40/554533640.db2.gz XVIZQTHDEXETNL-HSZRJFAPSA-N 0 0 497.469 5.814 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)Nc3ccccc3Cl)n2)cc1 ZINC000006405916 554533669 /nfs/dbraw/zinc/53/36/69/554533669.db2.gz DJPZOOFBNPBDFO-UHFFFAOYSA-N 0 0 491.922 6.422 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(C)o2)cc1OC ZINC000006407911 554534265 /nfs/dbraw/zinc/53/42/65/554534265.db2.gz ACBYBEAGYDHYOL-XHCCPWGMSA-N 0 0 479.573 5.166 50 30 JKEARN Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2c1 ZINC000006429635 554535892 /nfs/dbraw/zinc/53/58/92/554535892.db2.gz ACMBXBKZKOCLGV-OAHLLOKOSA-N 0 0 452.583 6.224 50 30 JKEARN Cc1sc(NC(=O)c2cc(-c3ccccn3)nc3c(C)cc(C)cc23)c(C#N)c1-c1ccccc1 ZINC000006429629 554535915 /nfs/dbraw/zinc/53/59/15/554535915.db2.gz IOQOLGRUKDROMY-UHFFFAOYSA-N 0 0 474.589 7.075 50 30 JKEARN Cc1sc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc32)c(C#N)c1-c1ccccc1 ZINC000006428126 554535917 /nfs/dbraw/zinc/53/59/17/554535917.db2.gz TVJKHPPYNOLDQS-UHFFFAOYSA-N 0 0 480.980 7.111 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1OC ZINC000006442301 554536470 /nfs/dbraw/zinc/53/64/70/554536470.db2.gz PDHROERKUJIELA-UHFFFAOYSA-N 0 0 495.604 6.344 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(C)c2)cc1OC ZINC000006442927 554537238 /nfs/dbraw/zinc/53/72/38/554537238.db2.gz GDWCEWASJYQVSY-IDISGSTGSA-N 0 0 475.585 5.325 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(C)c2)cc1OC ZINC000006442981 554537269 /nfs/dbraw/zinc/53/72/69/554537269.db2.gz GDWCEWASJYQVSY-JIPXPUAJSA-N 0 0 475.585 5.325 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2C)cc1OC ZINC000006444577 554538983 /nfs/dbraw/zinc/53/89/83/554538983.db2.gz JMUZRNSKQDNQKI-CCLHPLFOSA-N 0 0 475.585 5.325 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000006446072 554540263 /nfs/dbraw/zinc/54/02/63/554540263.db2.gz KEHZWXHAWZOJNM-UBFVSLLYSA-N 0 0 480.365 5.733 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccccn3)nc3ccccc31)C[C@@H](c1ccccc1)CC2 ZINC000006457427 554541659 /nfs/dbraw/zinc/54/16/59/554541659.db2.gz HHJOFKQNOOFJJI-FQEVSTJZSA-N 0 0 486.600 6.755 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000006458862 554541951 /nfs/dbraw/zinc/54/19/51/554541951.db2.gz KXWUKYHWLDWPND-FQEVSTJZSA-N 0 0 490.339 5.363 50 30 JKEARN Cc1ccccc1N1C(=O)C(=O)C(=C(O)C=Cc2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000006459948 554542209 /nfs/dbraw/zinc/54/22/09/554542209.db2.gz ZJOFYPMVDCVIQT-VLSFKVKESA-N 0 0 474.354 5.940 50 30 JKEARN Oc1ccc(Br)cc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000006473790 554543702 /nfs/dbraw/zinc/54/37/02/554543702.db2.gz SYWSIZQDGBKLCO-ZVHZXABRSA-N 0 0 476.338 5.273 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000006474014 554543918 /nfs/dbraw/zinc/54/39/18/554543918.db2.gz DBKGBOJNKQGJII-AVRWGWEMSA-N 0 0 450.460 6.565 50 30 JKEARN Fc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 ZINC000006474197 554543953 /nfs/dbraw/zinc/54/39/53/554543953.db2.gz BHILXBJEPULFKN-UZWMFBFFSA-N 0 0 450.944 8.354 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1-c1ccccc1 ZINC000006474482 554544330 /nfs/dbraw/zinc/54/43/30/554544330.db2.gz HCGKETZCCUQVRB-UHFFFAOYSA-N 0 0 497.623 7.685 50 30 JKEARN CCOC(=O)SC1=N/C(=C\c2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)S1 ZINC000006491983 554546320 /nfs/dbraw/zinc/54/63/20/554546320.db2.gz LOTNKWKOCQMUCC-YBEGLDIGSA-N 0 0 463.964 5.788 50 30 JKEARN CCOC(=O)c1c(/N=C/c2cc(I)cc(C)c2O)sc2c1CCCC2 ZINC000006599650 554554523 /nfs/dbraw/zinc/55/45/23/554554523.db2.gz JCHUUZNROMKDNF-UFFVCSGVSA-N 0 0 469.344 5.173 50 30 JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br ZINC000008214650 554564074 /nfs/dbraw/zinc/56/40/74/554564074.db2.gz WTWWXOGTJWMJHI-UHFFFAOYSA-N 0 0 498.958 6.348 50 30 investigational JKEARN CCCCCCCCCCCCCCCCCCNc1ccc2c(c1)C(=O)c1cc([N+](=O)[O-])ccc1-2 ZINC000008383538 554566566 /nfs/dbraw/zinc/56/65/66/554566566.db2.gz FRDBYMJZLBYEJY-UHFFFAOYSA-N 0 0 492.704 9.480 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000008383916 554567387 /nfs/dbraw/zinc/56/73/87/554567387.db2.gz FUIBZUNBGGTVCK-PPHZAIPVSA-N 0 0 499.563 5.417 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc2ccccc21 ZINC000008384669 554567803 /nfs/dbraw/zinc/56/78/03/554567803.db2.gz BZGCTRIDEXCQDG-LQUAGZSJSA-N 0 0 494.414 5.749 50 30 JKEARN CC(C)CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1ccccc1 ZINC000008385177 554568152 /nfs/dbraw/zinc/56/81/52/554568152.db2.gz SKIDEUQYAPVLAY-YQMDHOPXSA-N 0 0 450.391 5.610 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000008385172 554568214 /nfs/dbraw/zinc/56/82/14/554568214.db2.gz DDWICKWNPPHDGW-PAEYTKSYSA-N 0 0 466.390 5.291 50 30 JKEARN CCCCCCCOc1ccc(-c2ccc(C(=O)C3CCC(CCCCCC)CC3)cc2)cc1 ZINC000008386843 554569846 /nfs/dbraw/zinc/56/98/46/554569846.db2.gz AQTGCOSWXOHFGN-UHFFFAOYSA-N 0 0 462.718 9.662 50 30 JKEARN COc1ccc(N2C(=S)N=C(Nc3ccc(C)c(Br)c3)C23CCCCC3)cc1 ZINC000008387269 554570248 /nfs/dbraw/zinc/57/02/48/554570248.db2.gz YDNCEXUJEWCZSQ-UHFFFAOYSA-N 0 0 458.425 5.894 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])s1 ZINC000008396118 554570735 /nfs/dbraw/zinc/57/07/35/554570735.db2.gz XONRYUBXODFUQR-AREMUKBSSA-N 0 0 487.581 6.042 50 30 JKEARN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000008396524 554571392 /nfs/dbraw/zinc/57/13/92/554571392.db2.gz PRQNFSPSOADVAT-LICLKQGHSA-N 0 0 477.742 5.163 50 30 JKEARN CCCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008396635 554571410 /nfs/dbraw/zinc/57/14/10/554571410.db2.gz GRYYESVEYGGUEN-XORHMCBKSA-N 0 0 464.614 5.065 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000008396748 554571685 /nfs/dbraw/zinc/57/16/85/554571685.db2.gz USQLZRAGRQIZCB-ORKIOABUSA-N 0 0 498.564 5.851 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000008397045 554571965 /nfs/dbraw/zinc/57/19/65/554571965.db2.gz GSYTXBOVGHKWGM-SANMLTNESA-N 0 0 475.585 5.360 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000008398000 554572905 /nfs/dbraw/zinc/57/29/05/554572905.db2.gz GFXKHUFVVLTWSJ-YDZHTSKRSA-N 0 0 499.419 6.863 50 30 JKEARN CCCCCCCc1ccc(-c2nnc(-c3ccc(C4CCC(CCCCC)CC4)cc3)o2)cc1 ZINC000008398213 554573021 /nfs/dbraw/zinc/57/30/21/554573021.db2.gz CINSIBIOHLDAFM-UHFFFAOYSA-N 0 0 472.717 9.771 50 30 JKEARN Cc1cccc(C)c1/N=C1\N=C(N2CCOCC2)N(c2cccc(C(F)(F)F)c2)C12CCCC2 ZINC000008398445 554573259 /nfs/dbraw/zinc/57/32/59/554573259.db2.gz ZLVVJBMEPODZKL-WMMMYUQOSA-N 0 0 470.539 5.873 50 30 JKEARN CC(C)(C)c1cc(/C=C(/C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc(C(C)(C)C)c1O ZINC000008398446 554573290 /nfs/dbraw/zinc/57/32/90/554573290.db2.gz NIPRJEQJYKBYTD-NHDPSOOVSA-N 0 0 472.416 6.767 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398524 554573560 /nfs/dbraw/zinc/57/35/60/554573560.db2.gz IUIIGLPLZARYNK-UHFFFAOYSA-N 0 0 492.774 7.187 50 30 JKEARN CCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008398803 554573680 /nfs/dbraw/zinc/57/36/80/554573680.db2.gz MCCZKOPSVNOTQE-UHFFFAOYSA-N 0 0 453.689 6.178 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc(Br)c3)cc2)SC1=S ZINC000008399023 554573988 /nfs/dbraw/zinc/57/39/88/554573988.db2.gz WYUYHNVVRYKUGD-GZTJUZNOSA-N 0 0 460.374 5.056 50 30 JKEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000008398845 554574062 /nfs/dbraw/zinc/57/40/62/554574062.db2.gz DLHMCIUODGPYLY-ZMFRSBBQSA-N 0 0 496.803 5.602 50 30 JKEARN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2ccc(/C=N/c3ccccc3C)cc2)cc1 ZINC000008399468 554574732 /nfs/dbraw/zinc/57/47/32/554574732.db2.gz QQYDCIKSYWIUKL-XHELQMPHSA-N 0 0 459.593 7.418 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1I)Nc1cc3ccccc3cc12 ZINC000008400048 554575230 /nfs/dbraw/zinc/57/52/30/554575230.db2.gz HLUHYBTWLBXVAX-XMMPIXPASA-N 0 0 479.361 6.754 50 30 JKEARN COCCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)S/C1=N\c1ccccc1 ZINC000008400523 554575768 /nfs/dbraw/zinc/57/57/68/554575768.db2.gz DKQFZJHFMDWRAW-WBUAKJRLSA-N 0 0 460.983 5.386 50 30 JKEARN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc(-c3ccc(Cl)cc3)o2)c1C ZINC000008405872 554576723 /nfs/dbraw/zinc/57/67/23/554576723.db2.gz BEVNYSKDCWKYHA-BRJLIKDPSA-N 0 0 459.897 5.733 50 30 JKEARN N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCc1ccc(Cl)c(Cl)c1 ZINC000008406145 554576725 /nfs/dbraw/zinc/57/67/25/554576725.db2.gz CCTRAWOJOCNNNV-UHFFFAOYSA-N 0 0 459.448 8.009 50 30 JKEARN C=CCc1ccc(OCCOc2ccc(/C=C3/C(=O)N(c4ccccc4)N=C3C)cc2OC)c(OC)c1 ZINC000008408004 554577120 /nfs/dbraw/zinc/57/71/20/554577120.db2.gz JFTZQBBYXMOUHN-XIEYBQDHSA-N 0 0 498.579 5.696 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccccc1C#N ZINC000008408160 554577348 /nfs/dbraw/zinc/57/73/48/554577348.db2.gz RJWSCXFRTCICJV-ZVHZXABRSA-N 0 0 455.539 5.346 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccccc2)nc2c(c1-c1cccs1)-c1ccccc1C2=O ZINC000008411806 554577582 /nfs/dbraw/zinc/57/75/82/554577582.db2.gz SQOUEGRTBUYJPE-UHFFFAOYSA-N 0 0 453.548 5.624 50 30 JKEARN COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)-c2ccccc2C3=O)cc1 ZINC000008411814 554577639 /nfs/dbraw/zinc/57/76/39/554577639.db2.gz OVRRDMHVTQOFAJ-UHFFFAOYSA-N 0 0 483.574 5.633 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008413090 554577839 /nfs/dbraw/zinc/57/78/39/554577839.db2.gz YZWZFGHCPDGUBD-QHCPKHFHSA-N 0 0 473.598 5.548 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Cl)c2Cl)c1 ZINC000008413250 554577867 /nfs/dbraw/zinc/57/78/67/554577867.db2.gz JXEBBXLDZNCJQQ-NRFANRHFSA-N 0 0 470.400 5.940 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000008412873 554577897 /nfs/dbraw/zinc/57/78/97/554577897.db2.gz MWLCAFRSQPTFGP-UHFFFAOYSA-N 0 0 480.536 7.343 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008413935 554578098 /nfs/dbraw/zinc/57/80/98/554578098.db2.gz WXGLWKQGFHOMFT-HSZRJFAPSA-N 0 0 457.599 5.847 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000008413440 554578114 /nfs/dbraw/zinc/57/81/14/554578114.db2.gz DUHYQHRSBOQYJS-NDEPHWFRSA-N 0 0 495.579 5.276 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008415401 554578601 /nfs/dbraw/zinc/57/86/01/554578601.db2.gz IIAYQYMZGCLKBW-XMMPIXPASA-N 0 0 465.544 5.274 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008415223 554578614 /nfs/dbraw/zinc/57/86/14/554578614.db2.gz GETNRMBLIVDPIT-NGOKVRLYSA-N 0 0 496.538 5.555 50 30 JKEARN Cc1nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c(C#N)c(C)c1C ZINC000008415714 554578743 /nfs/dbraw/zinc/57/87/43/554578743.db2.gz YOBHNSSOBSOETD-UHFFFAOYSA-N 0 0 452.004 6.454 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccccc3[N+](=O)[O-])c2C#N)cc1 ZINC000008424406 554579383 /nfs/dbraw/zinc/57/93/83/554579383.db2.gz KLDMZVFEOGPCLU-UHFFFAOYSA-N 0 0 453.523 6.496 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000008424465 554579451 /nfs/dbraw/zinc/57/94/51/554579451.db2.gz QMMPWTFTTYKVIJ-AREMUKBSSA-N 0 0 459.646 7.591 50 30 JKEARN Clc1ccc(-c2ccc(C=NN=c3cc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1 ZINC000008424534 554579454 /nfs/dbraw/zinc/57/94/54/554579454.db2.gz KMYIXAYGATUCDI-OVVQPSECSA-N 0 0 465.001 5.817 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 ZINC000008424466 554579470 /nfs/dbraw/zinc/57/94/70/554579470.db2.gz QMMPWTFTTYKVIJ-SANMLTNESA-N 0 0 459.646 7.591 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SCC(C)=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008424659 554579714 /nfs/dbraw/zinc/57/97/14/554579714.db2.gz VENOMEZYXRMUOI-UHFFFAOYSA-N 0 0 478.703 5.586 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl ZINC000008424636 554579786 /nfs/dbraw/zinc/57/97/86/554579786.db2.gz FFUQHSUKNUAISX-UHFFFAOYSA-N 0 0 491.101 6.138 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1 ZINC000008424941 554579968 /nfs/dbraw/zinc/57/99/68/554579968.db2.gz SBJGCKKTRLOVKU-BCHFMIIMSA-N 0 0 479.020 5.721 50 30 JKEARN CC(C)(C)[C@H]1CC[C@@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 ZINC000008426316 554581360 /nfs/dbraw/zinc/58/13/60/554581360.db2.gz OQKCDFWHWJHSTC-AGYDEEMFSA-N 0 0 482.624 6.928 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 ZINC000008426677 554581847 /nfs/dbraw/zinc/58/18/47/554581847.db2.gz IOQLXOYQKQLWLM-SBGXGKRISA-N 0 0 477.561 5.037 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(Cl)cc2)cc1 ZINC000008426763 554582045 /nfs/dbraw/zinc/58/20/45/554582045.db2.gz BPCQUBJBZUHKFD-YRUIYKTESA-N 0 0 497.979 5.648 50 30 JKEARN CCCCCCCCCCCCCCCCSc1ccc(NC(=O)c2cccnc2)cc1 ZINC000008426940 554582225 /nfs/dbraw/zinc/58/22/25/554582225.db2.gz CLKGCSRBKCRIQN-UHFFFAOYSA-N 0 0 454.724 8.907 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000008426786 554582272 /nfs/dbraw/zinc/58/22/72/554582272.db2.gz HOUSPCKRYABFGE-ZMRQUTOFSA-N 0 0 481.952 5.452 50 30 JKEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccccc3)S2)c1 ZINC000008426793 554582279 /nfs/dbraw/zinc/58/22/79/554582279.db2.gz ZCWMTWYXNULFNU-MLNTVTBVSA-N 0 0 489.597 5.254 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC ZINC000008430255 554583223 /nfs/dbraw/zinc/58/32/23/554583223.db2.gz QWSRVXWVOFAYEI-YKGWIAGDSA-N 0 0 468.597 6.772 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)s2)cc(OC)c1OC ZINC000008430572 554583629 /nfs/dbraw/zinc/58/36/29/554583629.db2.gz RIIMHZMWODZTGR-QMTYFTJSSA-N 0 0 476.598 6.062 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(C)cc3c2=O)cc1 ZINC000008430489 554583648 /nfs/dbraw/zinc/58/36/48/554583648.db2.gz UXOGKCZHIMRWFU-WRONEBCDSA-N 0 0 462.549 6.389 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1OC ZINC000008430533 554583649 /nfs/dbraw/zinc/58/36/49/554583649.db2.gz JCYUUSSACXFAGP-HMILPKGGSA-N 0 0 456.542 5.779 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)s2)cc(OC)c1OC ZINC000008430571 554583657 /nfs/dbraw/zinc/58/36/57/554583657.db2.gz RIIMHZMWODZTGR-YHAMSUFESA-N 0 0 476.598 6.062 50 30 JKEARN CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1 ZINC000008430969 554584129 /nfs/dbraw/zinc/58/41/29/554584129.db2.gz IFRSWQKWIQZJHA-SSEXGKCCSA-N 0 0 480.608 6.471 50 30 JKEARN CC(C)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1 ZINC000008432237 554585296 /nfs/dbraw/zinc/58/52/96/554585296.db2.gz NGNCCMOJCYCRDA-WJOKGBTCSA-N 0 0 494.635 6.860 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000008432439 554585703 /nfs/dbraw/zinc/58/57/03/554585703.db2.gz BLEIHOSZQDGZHM-LGGPFLRQSA-N 0 0 455.577 6.651 50 30 JKEARN O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000008432430 554585720 /nfs/dbraw/zinc/58/57/20/554585720.db2.gz BRTVRXPAFKPDLP-SSOJOUAXSA-N 0 0 452.451 6.824 50 30 JKEARN Cc1cc(-c2nc3ccccc3o2)ccc1/N=C/c1c(C)c(O)n2c3ccccc3nc2c1C#N ZINC000008434813 554586966 /nfs/dbraw/zinc/58/69/66/554586966.db2.gz YKTLZUMUOIUHFK-FJEPWZHXSA-N 0 0 457.493 6.240 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008435280 554587370 /nfs/dbraw/zinc/58/73/70/554587370.db2.gz STRPUFQQTJVQIQ-UHFFFAOYSA-N 0 0 450.693 6.017 50 30 JKEARN COCCCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 ZINC000008435560 554587652 /nfs/dbraw/zinc/58/76/52/554587652.db2.gz QFTFEGMXVCVDLJ-BIPTWJSYSA-N 0 0 499.942 5.356 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(C)cc1 ZINC000008437405 554588260 /nfs/dbraw/zinc/58/82/60/554588260.db2.gz PPDJPXSHEHYVDM-VWLOTQADSA-N 0 0 451.522 5.315 50 30 JKEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OCc1cccc(F)c1 ZINC000008437412 554588404 /nfs/dbraw/zinc/58/84/04/554588404.db2.gz WLVZMHHVEDPKMC-SANMLTNESA-N 0 0 499.538 5.545 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008437702 554588668 /nfs/dbraw/zinc/58/86/68/554588668.db2.gz KACNTHJFCWAOSF-RUZDIDTESA-N 0 0 495.648 6.104 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008437700 554588688 /nfs/dbraw/zinc/58/86/88/554588688.db2.gz KACNTHJFCWAOSF-VWLOTQADSA-N 0 0 495.648 6.104 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccc(C)cc3)cc2)C1=O ZINC000008438434 554589381 /nfs/dbraw/zinc/58/93/81/554589381.db2.gz BEZOVIGAYRFNEM-UQQQWYQISA-N 0 0 485.605 6.426 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3cc(C)cc(C)c3)c2C)C1=O ZINC000008438436 554589390 /nfs/dbraw/zinc/58/93/90/554589390.db2.gz PWHNIOPRBVVLGO-XYGWBWBKSA-N 0 0 486.637 6.563 50 30 JKEARN C=CCOc1ccc(C=C2SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000008438465 554589536 /nfs/dbraw/zinc/58/95/36/554589536.db2.gz ROFQYOMRMIDMKH-QJOMJCCJSA-N 0 0 495.597 5.592 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccccc3F)cc2)C1=O ZINC000008438451 554589561 /nfs/dbraw/zinc/58/95/61/554589561.db2.gz RNZIGKADXHIIMW-JLPGSUDCSA-N 0 0 489.568 6.257 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(N(CC)CC)cc2OC)C1=O ZINC000008438468 554589571 /nfs/dbraw/zinc/58/95/71/554589571.db2.gz YLHCEWYRZNCSGF-KQWNVCNZSA-N 0 0 496.629 5.484 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008438562 554589749 /nfs/dbraw/zinc/58/97/49/554589749.db2.gz FRLIBBSAZDPDDL-RBBKRZOGSA-N 0 0 498.417 5.504 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc(C)c4C)c3C)C(=O)N2C)cc1 ZINC000008438907 554589874 /nfs/dbraw/zinc/58/98/74/554589874.db2.gz FXMRCKWYBPYCSW-ZKEFIBFISA-N 0 0 473.598 5.731 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccc4C)c3C)C(=O)N2C)cc1 ZINC000008438916 554589934 /nfs/dbraw/zinc/58/99/34/554589934.db2.gz XIRIBFFFHQDEJC-LXIZZWGISA-N 0 0 459.571 5.423 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008440216 554591147 /nfs/dbraw/zinc/59/11/47/554591147.db2.gz ZHOKIOSSUWJDCX-NRFANRHFSA-N 0 0 461.587 5.544 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc(Cl)cc1 ZINC000008441482 554591430 /nfs/dbraw/zinc/59/14/30/554591430.db2.gz DOTURBYBXGFDJW-AREMUKBSSA-N 0 0 456.973 6.793 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000008441572 554591443 /nfs/dbraw/zinc/59/14/43/554591443.db2.gz QMCOEIRILVZNDN-RUZDIDTESA-N 0 0 489.524 5.008 50 30 JKEARN CC(C)(C)c1ccc(OC[C@H](O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 ZINC000008442337 554591868 /nfs/dbraw/zinc/59/18/68/554591868.db2.gz LDEVCXREMCMXIA-INIZCTEOSA-N 0 0 492.588 6.530 50 30 JKEARN CC(C)(C)c1ccc(OC[C@@H](O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 ZINC000008442339 554591893 /nfs/dbraw/zinc/59/18/93/554591893.db2.gz LDEVCXREMCMXIA-MRXNPFEDSA-N 0 0 492.588 6.530 50 30 JKEARN CC[C@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 ZINC000008442552 554592102 /nfs/dbraw/zinc/59/21/02/554592102.db2.gz LNJAXPFFMNHUMP-TVNKHIRZSA-N 0 0 486.571 5.664 50 30 JKEARN Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1 ZINC000008442572 554592145 /nfs/dbraw/zinc/59/21/45/554592145.db2.gz QLMQREHKWQUUIE-KKMKTNMSSA-N 0 0 484.021 7.187 50 30 JKEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 ZINC000008442703 554592341 /nfs/dbraw/zinc/59/23/41/554592341.db2.gz WZLHTYFXBXNYEE-UHFFFAOYSA-N 0 0 483.417 5.154 50 30 JKEARN O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000008443122 554592695 /nfs/dbraw/zinc/59/26/95/554592695.db2.gz IXYSGEYMPRRKMT-UHFFFAOYSA-N 0 0 497.322 5.055 50 30 JKEARN CCCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 ZINC000008443880 554593317 /nfs/dbraw/zinc/59/33/17/554593317.db2.gz SZPZENFVPMQHFL-XMMPIXPASA-N 0 0 486.534 6.571 50 30 JKEARN CC[C@@H](C)Oc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000008444034 554593407 /nfs/dbraw/zinc/59/34/07/554593407.db2.gz ZRDIVPJEBHQCGH-IIMAJNMQSA-N 0 0 494.635 7.321 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCC ZINC000008444047 554593443 /nfs/dbraw/zinc/59/34/43/554593443.db2.gz DMRIFLNQRCKWNA-MUUNZHRXSA-N 0 0 460.618 6.809 50 30 JKEARN CCc1ccc(OC[C@@H](O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000008444041 554593455 /nfs/dbraw/zinc/59/34/55/554593455.db2.gz PINGXXDSSHANCA-XMMPIXPASA-N 0 0 466.606 6.382 50 30 JKEARN COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000008444147 554593647 /nfs/dbraw/zinc/59/36/47/554593647.db2.gz OOEVXDPMQUDHKH-UHFFFAOYSA-N 0 0 471.597 6.291 50 30 biogenic,in-vitro JKEARN CC1=CC[C@@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2C[C@@H]2CC=C(C)C2(C)C)C1(C)C ZINC000008444130 554593654 /nfs/dbraw/zinc/59/36/54/554593654.db2.gz KPUWTCIJZQUNEE-DFWBGABDSA-N 0 0 464.610 6.539 50 30 JKEARN O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1coc3ccccc3c1=O)Nc1ccccc1N2 ZINC000008444237 554593817 /nfs/dbraw/zinc/59/38/17/554593817.db2.gz BLAJZVJXURSIER-CHAGWJKLSA-N 0 0 468.940 6.426 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc(Br)c1OC(C)C ZINC000008444321 554593822 /nfs/dbraw/zinc/59/38/22/554593822.db2.gz OUWCSQNYYKMHKX-WOJGMQOQSA-N 0 0 461.381 5.445 50 30 JKEARN CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1Cl)C2 ZINC000008444249 554593832 /nfs/dbraw/zinc/59/38/32/554593832.db2.gz SHUGUJZESGPCLW-WRHNGFHOSA-N 0 0 458.989 7.107 50 30 biogenic,in-vitro JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008444470 554593963 /nfs/dbraw/zinc/59/39/63/554593963.db2.gz PIFXHPRARWRRND-AFJIDDCJSA-N 0 0 499.567 6.669 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000008444472 554594238 /nfs/dbraw/zinc/59/42/38/554594238.db2.gz MLCHTFAJBQCRSH-SANMLTNESA-N 0 0 467.525 6.048 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000008448570 554595808 /nfs/dbraw/zinc/59/58/08/554595808.db2.gz FLHUCTGDLCYWHY-SDHSZQHLSA-N 0 0 480.365 5.733 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000008448573 554595861 /nfs/dbraw/zinc/59/58/61/554595861.db2.gz ZAMLVYDGRVZUIN-SDHSZQHLSA-N 0 0 487.456 6.129 50 30 JKEARN CCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O ZINC000008448976 554596032 /nfs/dbraw/zinc/59/60/32/554596032.db2.gz GMUNVSOSLUOACV-UHFFFAOYSA-N 0 0 465.590 6.574 50 30 JKEARN Cc1cc(C)c(C#N)c(SCC(=O)N2N=C3c4ccccc4CC[C@H]3[C@@H]2c2ccc(F)cc2)n1 ZINC000008450693 554596647 /nfs/dbraw/zinc/59/66/47/554596647.db2.gz ZCFNOLRWMIGGPN-GJZUVCINSA-N 0 0 470.573 5.352 50 30 JKEARN Cc1cc(-c2ccsc2)c(C#N)c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)n1 ZINC000008450997 554596888 /nfs/dbraw/zinc/59/68/88/554596888.db2.gz LNDQEDFUTAAFCF-ASXFNGKXSA-N 0 0 451.661 5.803 50 30 JKEARN Cc1cc(-c2cccs2)c(C#N)c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)n1 ZINC000008451003 554596892 /nfs/dbraw/zinc/59/68/92/554596892.db2.gz HVHQTWGHDVADCX-ASXFNGKXSA-N 0 0 451.661 5.803 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(cc1C#N)CCCCCC3)CCCC2 ZINC000008451100 554597007 /nfs/dbraw/zinc/59/70/07/554597007.db2.gz SSKQELIUUOWCRM-UHFFFAOYSA-N 0 0 483.659 5.460 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)cc1 ZINC000008451148 554597011 /nfs/dbraw/zinc/59/70/11/554597011.db2.gz WWVCCYGONWMKSH-UHFFFAOYSA-N 0 0 463.609 6.150 50 30 JKEARN COc1cccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[C@H](C(C)(C)C)CC3)c1 ZINC000008451192 554597019 /nfs/dbraw/zinc/59/70/19/554597019.db2.gz NBOLPTPMLCASOK-GOSISDBHSA-N 0 0 476.667 6.816 50 30 JKEARN N#Cc1c(SCC(=O)N2CCc3ccccc3C2)nc(-c2ccccc2)cc1C(F)(F)F ZINC000008451245 554597280 /nfs/dbraw/zinc/59/72/80/554597280.db2.gz JGOMIFVQTPSIRQ-UHFFFAOYSA-N 0 0 453.489 5.316 50 30 JKEARN N#Cc1c(SCC(=O)NCc2ccc(Cl)cc2Cl)nc2c(c1C(F)(F)F)CCCCC2 ZINC000008451263 554597282 /nfs/dbraw/zinc/59/72/82/554597282.db2.gz TWFAGSYKWVRTKI-UHFFFAOYSA-N 0 0 488.362 5.956 50 30 JKEARN O=C1/C(=C/c2ccccc2OCc2ccccc2)CCC/C1=C\c1ccccc1OCc1ccccc1 ZINC000008455810 554600114 /nfs/dbraw/zinc/60/01/14/554600114.db2.gz QDLAGLJWDAKIHR-WECXDZCISA-N 0 0 486.611 8.065 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000008456274 554600460 /nfs/dbraw/zinc/60/04/60/554600460.db2.gz KZOTYFCFTAZSIJ-XMMPIXPASA-N 0 0 485.550 6.238 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccccc1Cl ZINC000008456259 554600475 /nfs/dbraw/zinc/60/04/75/554600475.db2.gz AUDNKXJCAIEJIG-AREMUKBSSA-N 0 0 456.973 6.797 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1Cl ZINC000008456260 554600489 /nfs/dbraw/zinc/60/04/89/554600489.db2.gz VTHVJYRXZYGARO-SANMLTNESA-N 0 0 491.418 7.450 50 30 biogenic,in-vitro JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)C)cc2)s1 ZINC000008738348 554639783 /nfs/dbraw/zinc/63/97/83/554639783.db2.gz WBOKJXWNJLJJTB-QFIPXVFZSA-N 0 0 477.586 5.540 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000008738347 554639802 /nfs/dbraw/zinc/63/98/02/554639802.db2.gz WBOKJXWNJLJJTB-JOCHJYFZSA-N 0 0 477.586 5.540 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000008740727 554642813 /nfs/dbraw/zinc/64/28/13/554642813.db2.gz GPFRQPLZZRHSME-QFIPXVFZSA-N 0 0 458.539 5.851 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1C ZINC000008740701 554642861 /nfs/dbraw/zinc/64/28/61/554642861.db2.gz HWOHLNYADPEDAO-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccs2)c1 ZINC000008740636 554642898 /nfs/dbraw/zinc/64/28/98/554642898.db2.gz ARPJIACEAYIHQN-HXUWFJFHSA-N 0 0 462.552 5.458 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008740830 554642931 /nfs/dbraw/zinc/64/29/31/554642931.db2.gz YUDKKBPKUNRZSP-RUZDIDTESA-N 0 0 470.569 5.556 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000008742618 554645114 /nfs/dbraw/zinc/64/51/14/554645114.db2.gz DTWIFLYWJQWUHV-KCWXNJEJSA-N 0 0 471.000 6.959 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000008742571 554645136 /nfs/dbraw/zinc/64/51/36/554645136.db2.gz QVPVNUALGDOFJH-JOCHJYFZSA-N 0 0 474.538 5.552 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3cccs3)sc2c1 ZINC000008742696 554645329 /nfs/dbraw/zinc/64/53/29/554645329.db2.gz MHDIDOMGHSRVSZ-OAQYLSRUSA-N 0 0 476.579 5.712 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008742874 554645597 /nfs/dbraw/zinc/64/55/97/554645597.db2.gz RYLJTXLBBHCGLX-RUZDIDTESA-N 0 0 479.617 5.696 50 30 JKEARN CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000008743659 554646700 /nfs/dbraw/zinc/64/67/00/554646700.db2.gz QSHAGGLFPKBXFB-XMMPIXPASA-N 0 0 469.633 5.393 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)c1 ZINC000008743858 554646994 /nfs/dbraw/zinc/64/69/94/554646994.db2.gz UETLJCDFSSWJDK-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2)c1 ZINC000008744136 554647106 /nfs/dbraw/zinc/64/71/06/554647106.db2.gz NFEJKWAFVBTTMR-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000008744086 554647126 /nfs/dbraw/zinc/64/71/26/554647126.db2.gz YBXAXCGZNKKNSD-OAQYLSRUSA-N 0 0 476.579 5.712 50 30 JKEARN C=CCN(C(=O)Cc1c(C)nc2ccccc2c1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000008747468 554650635 /nfs/dbraw/zinc/65/06/35/554650635.db2.gz WZQNUCDZLWGFII-UHFFFAOYSA-N 0 0 491.638 5.140 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc(OC(F)(F)F)cc1 ZINC000008748366 554651011 /nfs/dbraw/zinc/65/10/11/554651011.db2.gz PQKOSWZULLBBTO-HXUWFJFHSA-N 0 0 487.474 5.256 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(F)cc1 ZINC000008751454 554653465 /nfs/dbraw/zinc/65/34/65/554653465.db2.gz SQKNKVXNDVECEX-BOLJVCIBSA-N 0 0 452.338 5.279 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000008753336 554655043 /nfs/dbraw/zinc/65/50/43/554655043.db2.gz VXIAOUMLMFQQOR-PIIWDFAUSA-N 0 0 456.973 6.651 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1F ZINC000008753558 554655176 /nfs/dbraw/zinc/65/51/76/554655176.db2.gz KVWGTAFULATILC-NDEPHWFRSA-N 0 0 490.550 6.774 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@@H]2CC(=O)N(c3ccccc3C)C2)c(OC)c1 ZINC000008755527 554657455 /nfs/dbraw/zinc/65/74/55/554657455.db2.gz WAPDJCIVGBLXNW-HSZRJFAPSA-N 0 0 481.596 5.681 50 30 JKEARN O=C(N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1cccs1)C(F)(F)F ZINC000008756349 554658541 /nfs/dbraw/zinc/65/85/41/554658541.db2.gz WSPWJMBXBCNIDZ-CMJOXMDJSA-N 0 0 486.490 6.350 50 30 JKEARN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1c2ccccc2ccc1[C@H]3c1ccccc1)c1ccccc1 ZINC000008756726 554658742 /nfs/dbraw/zinc/65/87/42/554658742.db2.gz WHYTUKZKMRETMJ-TYDYEGSESA-N 0 0 497.558 6.504 50 30 JKEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1C[NH2+][C@@H](CCSC)C(=O)[O-] ZINC000008763195 554663079 /nfs/dbraw/zinc/66/30/79/554663079.db2.gz LVEZIJYFNHXBKG-XWVGVURFSA-N 0 0 491.694 5.460 50 30 biogenic JKEARN COc1ccc(-c2cc(C3CC3)nc(SCC(=O)c3cc4ccccc4oc3=O)c2C#N)cc1 ZINC000008766535 554666882 /nfs/dbraw/zinc/66/68/82/554666882.db2.gz CKZIKQQQGPLTTF-UHFFFAOYSA-N 0 0 468.534 5.588 50 30 biogenic JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1F ZINC000008767354 554668049 /nfs/dbraw/zinc/66/80/49/554668049.db2.gz ZUEHWFYEBDURQO-FQEVSTJZSA-N 0 0 470.294 5.268 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008772074 554671852 /nfs/dbraw/zinc/67/18/52/554671852.db2.gz SHQDPOKPGIIXQD-OAQYLSRUSA-N 0 0 495.373 5.826 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000008780558 554677532 /nfs/dbraw/zinc/67/75/32/554677532.db2.gz CKBGUPVTOQBLEU-IBVKSMDESA-N 0 0 461.558 5.019 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008781178 554678186 /nfs/dbraw/zinc/67/81/86/554678186.db2.gz ONNWGFGPJJRLTP-SDHSZQHLSA-N 0 0 470.359 6.278 50 30 JKEARN FC(F)(F)c1cc(C(F)(F)F)c2ccc(NN=Cc3ccc(Cl)cc3Cl)nc2n1 ZINC000008781666 554678638 /nfs/dbraw/zinc/67/86/38/554678638.db2.gz QTCHJVIDFUENOZ-IOXBOXJCSA-N 0 0 453.173 6.420 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)ONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000008781606 554678672 /nfs/dbraw/zinc/67/86/72/554678672.db2.gz ZUDWGIHRANKPKV-UHFFFAOYSA-N 0 0 486.752 5.116 50 30 JKEARN N#Cc1c2c(c(-c3ccc(Cl)cc3)nc1SCc1c(Cl)cccc1Cl)CCCC2 ZINC000008781829 554678884 /nfs/dbraw/zinc/67/88/84/554678884.db2.gz XJJYUDKGRGYRGR-UHFFFAOYSA-N 0 0 459.829 7.752 50 30 JKEARN O=C1c2ccccc2C2=C1[C@H](c1ccc3c(c1)OCO3)N=C(SCc1ccccc1Cl)N2 ZINC000008781855 554678921 /nfs/dbraw/zinc/67/89/21/554678921.db2.gz KEASSKNUTHIUTJ-QFIPXVFZSA-N 0 0 460.942 5.610 50 30 JKEARN O=C(O/N=C/c1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3)c1ccc(F)cc1 ZINC000008782146 554679413 /nfs/dbraw/zinc/67/94/13/554679413.db2.gz PWFADEHWXCRWTR-LGJNPRDNSA-N 0 0 453.926 5.925 50 30 JKEARN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789086 554681168 /nfs/dbraw/zinc/68/11/68/554681168.db2.gz RKLKVACZKFQKLQ-RTLKXSAHSA-N 0 0 480.693 5.383 50 30 JKEARN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789240 554681645 /nfs/dbraw/zinc/68/16/45/554681645.db2.gz HLOVBOMRFHSFEN-MRQXEBCYSA-N 0 0 488.672 5.564 50 30 biogenic JKEARN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@H](C)C(C)=O)c(=O)c1c4ccc(OC)c1OC ZINC000008792494 554686018 /nfs/dbraw/zinc/68/60/18/554686018.db2.gz HQGWNOCPPIELMY-MRXNPFEDSA-N 0 0 470.525 5.084 50 30 biogenic JKEARN COc1cc(CN=NC(=S)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000008798221 554686729 /nfs/dbraw/zinc/68/67/29/554686729.db2.gz PLAKSZFQDNYSDF-DHRITJCHSA-N 0 0 460.386 6.313 50 30 JKEARN N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000008809555 554688539 /nfs/dbraw/zinc/68/85/39/554688539.db2.gz HEWNWVUFKNLPRT-UHFFFAOYSA-N 0 0 478.580 6.049 50 30 JKEARN CSC1=N/C(=N\c2cccc(C(F)(F)F)c2)C2(CCCCC2)N1c1ccc(Br)cc1 ZINC000008809620 554688721 /nfs/dbraw/zinc/68/87/21/554688721.db2.gz DJLFFEDRGLWRKE-DIBXZPPDSA-N 0 0 496.396 7.440 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(Br)cc3)c2C#N)cc1 ZINC000008809687 554688933 /nfs/dbraw/zinc/68/89/33/554688933.db2.gz QTCBKHPRRDLAEH-UHFFFAOYSA-N 0 0 487.422 7.351 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccccc3O)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000008809824 554688954 /nfs/dbraw/zinc/68/89/54/554688954.db2.gz IHLYJFBQDPWIED-TWKHWXDSSA-N 0 0 493.615 5.534 50 30 JKEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008816892 554698917 /nfs/dbraw/zinc/69/89/17/554698917.db2.gz SDBRMROCHBVHGM-MHZLTWQESA-N 0 0 499.567 6.654 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000008817098 554699572 /nfs/dbraw/zinc/69/95/72/554699572.db2.gz AAQBRWRYVGGKHX-JOCHJYFZSA-N 0 0 490.512 5.236 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000008817230 554699815 /nfs/dbraw/zinc/69/98/15/554699815.db2.gz XTMGZLIKCJYBJF-VWLOTQADSA-N 0 0 470.569 5.475 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 ZINC000008817868 554701199 /nfs/dbraw/zinc/70/11/99/554701199.db2.gz GXQVCJBTVJLSEY-ILBGXUMGSA-N 0 0 479.349 6.395 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000008818189 554701612 /nfs/dbraw/zinc/70/16/12/554701612.db2.gz IXRRGUVMAQIMRC-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008818201 554701753 /nfs/dbraw/zinc/70/17/53/554701753.db2.gz LJNBQOKVDPBJGC-RHLNUJDMSA-N 0 0 491.620 5.012 50 30 JKEARN CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccco2)cc1 ZINC000008818281 554701922 /nfs/dbraw/zinc/70/19/22/554701922.db2.gz ORADDLQDUCYHLG-KCWXNJEJSA-N 0 0 469.585 6.046 50 30 JKEARN CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1 ZINC000008818246 554701982 /nfs/dbraw/zinc/70/19/82/554701982.db2.gz RVWIMCGZVBMTRT-XAYXJRQQSA-N 0 0 482.396 6.348 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(CC)CC)cc3)C2)[C@@H]1c1ccco1 ZINC000008818343 554702115 /nfs/dbraw/zinc/70/21/15/554702115.db2.gz LFNSOXOCLMWLJJ-JRPXNJEYSA-N 0 0 483.612 6.436 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008818406 554702124 /nfs/dbraw/zinc/70/21/24/554702124.db2.gz HKZNNBUAIMSYCL-SANMLTNESA-N 0 0 470.569 5.771 50 30 JKEARN CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1 ZINC000008821775 554710401 /nfs/dbraw/zinc/71/04/01/554710401.db2.gz UYCIDNBOPKXQMX-IWIPYMOSSA-N 0 0 479.001 6.382 50 30 JKEARN N#CCCn1c2ccccc2nc1SCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1 ZINC000008825103 554713053 /nfs/dbraw/zinc/71/30/53/554713053.db2.gz KLZUOKJZXKHDRT-UHFFFAOYSA-N 0 0 450.951 5.272 50 30 JKEARN CS(=O)(=O)Cc1cccc(C(=O)Oc2ccccc2/C=C/C(=O)c2cc3ccccc3o2)c1 ZINC000008825545 554713950 /nfs/dbraw/zinc/71/39/50/554713950.db2.gz IAKHMAMASQXWIJ-BUHFOSPRSA-N 0 0 460.507 5.093 50 30 JKEARN N#Cc1c(N=NCc2cccc(I)c2)snc1SCc1ccccc1 ZINC000008826742 554716551 /nfs/dbraw/zinc/71/65/51/554716551.db2.gz GQNPYRYUYGJXBH-SRZZPIQSSA-N 0 0 476.368 5.358 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008827771 554717810 /nfs/dbraw/zinc/71/78/10/554717810.db2.gz SEJDLNDCJFHSQE-HSZRJFAPSA-N 0 0 456.498 5.810 50 30 JKEARN Cc1nnc(N=C(Nc2ccc(C(C)(C)C)cc2)N2N=C(C)S[C@H]2c2ccc(C)cc2)s1 ZINC000008829008 554719524 /nfs/dbraw/zinc/71/95/24/554719524.db2.gz UHJNABPQRDPAJY-NRFANRHFSA-N 0 0 464.664 6.633 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccccc1Cl ZINC000008833796 554731216 /nfs/dbraw/zinc/73/12/16/554731216.db2.gz JBXPCSSAGPRDHZ-HYARGMPZSA-N 0 0 450.947 5.819 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2)cc1 ZINC000008836589 554736680 /nfs/dbraw/zinc/73/66/80/554736680.db2.gz TXCOHVSLNPLFOX-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008836967 554737379 /nfs/dbraw/zinc/73/73/79/554737379.db2.gz BSGWCFOABWIIMP-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008837114 554737557 /nfs/dbraw/zinc/73/75/57/554737557.db2.gz UVRPTECKAJYWDH-RUZDIDTESA-N 0 0 498.604 6.520 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000008837889 554739067 /nfs/dbraw/zinc/73/90/67/554739067.db2.gz IKQGFFYJVITFTH-NRFANRHFSA-N 0 0 492.578 5.548 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000008838039 554739316 /nfs/dbraw/zinc/73/93/16/554739316.db2.gz GOBIJYHLFXPBLN-AREMUKBSSA-N 0 0 470.569 5.656 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC ZINC000008845566 554743101 /nfs/dbraw/zinc/74/31/01/554743101.db2.gz LSPYKOWDASTCPL-MHZLTWQESA-N 0 0 485.540 5.393 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)c(Cl)c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000008846364 554744953 /nfs/dbraw/zinc/74/49/53/554744953.db2.gz XQQZSPAWMPYSCO-NGOKVRLYSA-N 0 0 491.418 7.222 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c1 ZINC000008846472 554745126 /nfs/dbraw/zinc/74/51/26/554745126.db2.gz SXZCXOOZTVLGKD-JOCHJYFZSA-N 0 0 478.342 5.549 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c(F)cccc2Cl)cc1OC ZINC000008846794 554745680 /nfs/dbraw/zinc/74/56/80/554745680.db2.gz LAZJQOHRNIEPBE-UULLZXFKSA-N 0 0 492.978 6.866 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000008855004 554750577 /nfs/dbraw/zinc/75/05/77/554750577.db2.gz BSWDXTJXDLVLPI-XVTZWQNCSA-N 0 0 469.628 5.202 50 30 JKEARN Clc1ccc(Sc2nc3sccn3c2/C=N/OCc2ccc(Cl)cc2Cl)cc1 ZINC000008855336 554750936 /nfs/dbraw/zinc/75/09/36/554750936.db2.gz OPIQMUYLGYFHGE-AUEPDCJTSA-N 0 0 468.818 7.058 50 30 JKEARN Clc1ccc(CSc2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000008855378 554750944 /nfs/dbraw/zinc/75/09/44/554750944.db2.gz HGQNVNLQBDMOOJ-YSURURNPSA-N 0 0 482.845 7.199 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000008856811 554752737 /nfs/dbraw/zinc/75/27/37/554752737.db2.gz KAQVILSKLACVST-HSZRJFAPSA-N 0 0 454.551 6.203 50 30 JKEARN c1ccc(Oc2cccc(CN=Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)c2)cc1 ZINC000008856886 554753062 /nfs/dbraw/zinc/75/30/62/554753062.db2.gz BTGKZRSABZXYAK-NHFJDJAPSA-N 0 0 457.582 5.091 50 30 JKEARN COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857124 554753389 /nfs/dbraw/zinc/75/33/89/554753389.db2.gz RVHYMIXRPKDFDK-PMAHPUCZSA-N 0 0 470.352 6.455 50 30 JKEARN COc1ccc(/C(=N\OCCOc2cccc(C(F)(F)F)c2)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857120 554753445 /nfs/dbraw/zinc/75/34/45/554753445.db2.gz NWLBRXXIAZHDNK-MEFKRWKSSA-N 0 0 499.485 6.046 50 30 JKEARN N#C[C@@H](c1ccc(Cl)cc1Cl)c1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F ZINC000008857166 554753666 /nfs/dbraw/zinc/75/36/66/554753666.db2.gz WXYLRVFJQBOTPD-VIFPVBQESA-N 0 0 451.062 6.918 50 30 JKEARN Cc1nc2cc(C)ccn2c1/C(CSc1ccc(Cl)cc1)=N/OCc1cccc(Cl)c1 ZINC000008857250 554753677 /nfs/dbraw/zinc/75/36/77/554753677.db2.gz VKJPBYFWLDRSGP-XAYXJRQQSA-N 0 0 470.425 6.971 50 30 JKEARN N#Cc1ncc(C(F)(F)F)cc1Sc1nccc(/C=C/c2ccc(Cl)cc2Cl)n1 ZINC000008857406 554753791 /nfs/dbraw/zinc/75/37/91/554753791.db2.gz LMHXBKKVYCDWSL-DUXPYHPUSA-N 0 0 453.276 6.390 50 30 JKEARN COc1cc([C@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000008857532 554754064 /nfs/dbraw/zinc/75/40/64/554754064.db2.gz BEOCUEUSGGCSRF-LJAQVGFWSA-N 0 0 490.603 7.023 50 30 JKEARN COc1cc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000008857531 554754115 /nfs/dbraw/zinc/75/41/15/554754115.db2.gz BEOCUEUSGGCSRF-GDLZYMKVSA-N 0 0 490.603 7.023 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000008859249 554755803 /nfs/dbraw/zinc/75/58/03/554755803.db2.gz BCAMHFMAOLQKDP-OAQYLSRUSA-N 0 0 481.017 6.494 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008860012 554756591 /nfs/dbraw/zinc/75/65/91/554756591.db2.gz VSAJHOTTWCZYEI-XMMPIXPASA-N 0 0 492.959 5.311 50 30 JKEARN CCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000008860523 554757028 /nfs/dbraw/zinc/75/70/28/554757028.db2.gz RZNRKXGAJMGLIM-RUZDIDTESA-O 0 0 496.690 6.339 50 30 in-vitro JKEARN Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC4(C#N)CCCC4)n3C)c3ccccc3n2)cc1 ZINC000008861135 554757935 /nfs/dbraw/zinc/75/79/35/554757935.db2.gz UTADXKIXAHKDNU-UHFFFAOYSA-N 0 0 482.613 5.050 50 30 JKEARN O=C(Nc1sc(N=NCc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1cccs1 ZINC000008867526 554761313 /nfs/dbraw/zinc/76/13/13/554761313.db2.gz RDYMSVNHAGBXGL-WYMPLXKRSA-N 0 0 473.410 6.877 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(C)cc3)s2)cc1OC ZINC000008868418 554762229 /nfs/dbraw/zinc/76/22/29/554762229.db2.gz QIBZKNBKHZBQKO-LQKURTRISA-N 0 0 486.597 6.142 50 30 JKEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 ZINC000008869681 554763500 /nfs/dbraw/zinc/76/35/00/554763500.db2.gz CSBNBFBBSSGDEX-FJOMVMCCSA-N 0 0 491.588 5.427 50 30 JKEARN Cc1cc(Br)cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O ZINC000008872396 554768790 /nfs/dbraw/zinc/76/87/90/554768790.db2.gz XLHUHGFGSGWGJI-AFUMVMLFSA-N 0 0 490.365 5.581 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccc(F)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872762 554769489 /nfs/dbraw/zinc/76/94/89/554769489.db2.gz OCVSFEKHZHRCIN-VULFUBBASA-N 0 0 472.484 5.469 50 30 JKEARN Fc1cccc(Cl)c1CO/N=C/c1cc2ccccc2nc1SCc1ccc(Cl)cc1 ZINC000008873135 554770014 /nfs/dbraw/zinc/77/00/14/554770014.db2.gz IFFBKEWKNKNDLF-XODNFHPESA-N 0 0 471.384 7.524 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)C=C1c3cc4c(cc3CCN12)OCO4 ZINC000008876611 554771864 /nfs/dbraw/zinc/77/18/64/554771864.db2.gz ZLRQXSYDDUGYRL-GOSISDBHSA-N 0 0 450.332 5.181 50 30 biogenic JKEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2scc(-c3ccccc3)c2c1=O ZINC000008879961 554775568 /nfs/dbraw/zinc/77/55/68/554775568.db2.gz HZXVBJPZQYOETI-UHFFFAOYSA-N 0 0 492.651 5.205 50 30 JKEARN CC(C)Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl ZINC000008882041 554776877 /nfs/dbraw/zinc/77/68/77/554776877.db2.gz HWZMYIWVPMFPJL-UHFFFAOYSA-N 0 0 488.444 5.947 50 30 JKEARN N#CCSc1ccccc1NC(=O)COC(=O)CSc1cccc2cccc(Cl)c21 ZINC000008883624 554778214 /nfs/dbraw/zinc/77/82/14/554778214.db2.gz KSUQYKVBNGCPED-UHFFFAOYSA-N 0 0 456.976 5.383 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008888214 554779481 /nfs/dbraw/zinc/77/94/81/554779481.db2.gz CEHTXRPGMGOWEF-IBPHRZDCSA-N 0 0 474.771 7.020 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(Cl)c(Cl)c2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008888209 554779557 /nfs/dbraw/zinc/77/95/57/554779557.db2.gz CEHTXRPGMGOWEF-VBSVLOKRSA-N 0 0 474.771 7.020 50 30 JKEARN CCCSc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CC(C)(C)CC3=O)s1 ZINC000008892206 554780338 /nfs/dbraw/zinc/78/03/38/554780338.db2.gz RNNKWORKZORXEZ-CQSZACIVSA-N 0 0 496.485 6.511 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000008894411 554783736 /nfs/dbraw/zinc/78/37/36/554783736.db2.gz GAZBRZRTAWMVIP-HSZRJFAPSA-N 0 0 499.548 5.858 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008894541 554783814 /nfs/dbraw/zinc/78/38/14/554783814.db2.gz OBUICFASXXVVGL-VWLOTQADSA-N 0 0 496.632 6.939 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000008894535 554783826 /nfs/dbraw/zinc/78/38/26/554783826.db2.gz WLUVOYWXEJNLBM-HSZRJFAPSA-N 0 0 454.551 5.950 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008894558 554783899 /nfs/dbraw/zinc/78/38/99/554783899.db2.gz ZMPUXGJNAQIQOZ-DEOSSOPVSA-N 0 0 484.577 6.040 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008894803 554784297 /nfs/dbraw/zinc/78/42/97/554784297.db2.gz UOOMBKPAKJZOIS-XMMPIXPASA-N 0 0 474.557 5.851 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(F)cc3)sc2c1 ZINC000008896848 554786978 /nfs/dbraw/zinc/78/69/78/554786978.db2.gz RRFUJBRJNQESAM-HSZRJFAPSA-N 0 0 472.541 6.089 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008898510 554789109 /nfs/dbraw/zinc/78/91/09/554789109.db2.gz RJRPFEUMVDEOBO-VWLOTQADSA-N 0 0 456.542 5.775 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2OC)cc1 ZINC000008902425 554796327 /nfs/dbraw/zinc/79/63/27/554796327.db2.gz RKQIJZXKOIYLJM-QFIPXVFZSA-N 0 0 490.512 5.236 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C ZINC000008904739 554799317 /nfs/dbraw/zinc/79/93/17/554799317.db2.gz ORXOIORNLABQLQ-RUZDIDTESA-N 0 0 474.532 5.342 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008905261 554799701 /nfs/dbraw/zinc/79/97/01/554799701.db2.gz SHEDXMLWTIIAAY-OAQYLSRUSA-N 0 0 462.571 5.622 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000008905501 554799929 /nfs/dbraw/zinc/79/99/29/554799929.db2.gz LTAXAWRJNWCYQA-LJQANCHMSA-N 0 0 499.386 5.314 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000008913927 554807125 /nfs/dbraw/zinc/80/71/25/554807125.db2.gz HNHCGLXMULZQGU-QFIPXVFZSA-N 0 0 490.968 6.050 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008915006 554808060 /nfs/dbraw/zinc/80/80/60/554808060.db2.gz OJGMQBTZUIUSBV-HSZRJFAPSA-N 0 0 462.933 5.301 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC ZINC000008915235 554808720 /nfs/dbraw/zinc/80/87/20/554808720.db2.gz XSDOVFMZNCMDRJ-DEOSSOPVSA-N 0 0 457.482 5.013 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC ZINC000008915238 554808741 /nfs/dbraw/zinc/80/87/41/554808741.db2.gz ZAZDQPBWXJKZFK-VWLOTQADSA-N 0 0 471.509 5.403 50 30 JKEARN CCCCOc1ccc(C(=O)/C(=C\c2ccc(OC)c(OC)c2)c2nc3ccccc3o2)cc1 ZINC000008915582 554809569 /nfs/dbraw/zinc/80/95/69/554809569.db2.gz XCXGTGQQFNAAGO-OQKWZONESA-N 0 0 457.526 6.447 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(Cl)cc1/C=C1\SC(=S)N(CC=C)C1=O ZINC000008915955 554810002 /nfs/dbraw/zinc/81/00/02/554810002.db2.gz KIEMGGXDEFNYSH-JWGURIENSA-N 0 0 472.031 5.914 50 30 JKEARN C=CCSc1ncc(Cl)c(C(=O)Nc2c3ccccc3oc2C(=O)c2ccc(C)cc2)n1 ZINC000008916148 554810521 /nfs/dbraw/zinc/81/05/21/554810521.db2.gz SYIOZSXFADKPIV-UHFFFAOYSA-N 0 0 463.946 5.946 50 30 JKEARN C=CCSc1ncc(Cl)c(C(=O)Nc2c3ccccc3oc2C(=O)c2ccc(F)cc2)n1 ZINC000008916274 554810539 /nfs/dbraw/zinc/81/05/39/554810539.db2.gz ADGRMBCIQSGUDM-UHFFFAOYSA-N 0 0 467.909 5.777 50 30 JKEARN C=CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008916644 554810956 /nfs/dbraw/zinc/81/09/56/554810956.db2.gz AURBOXKUZGSXTD-HSZRJFAPSA-N 0 0 462.575 5.272 50 30 JKEARN Cc1ccccc1CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000008917603 554812838 /nfs/dbraw/zinc/81/28/38/554812838.db2.gz TYPZLYHCJIUKOQ-UHFFFAOYSA-N 0 0 455.008 5.795 50 30 JKEARN COc1ccc(CCNC(=NC(=O)c2ccccc2)[C@@H](C)c2ccc(CC(C)C)cc2)cc1OC ZINC000008917788 554813279 /nfs/dbraw/zinc/81/32/79/554813279.db2.gz RMRBOHCAKQFYER-QFIPXVFZSA-N 0 0 472.629 6.077 50 30 biogenic JKEARN C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccccc3)cc(OC[C@@H]3CO3)c2C(=O)O1 ZINC000008917748 554813306 /nfs/dbraw/zinc/81/33/06/554813306.db2.gz PVJPFBIJFVWXIP-ALFYEWDMSA-N 0 0 464.558 5.525 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008922366 554819164 /nfs/dbraw/zinc/81/91/64/554819164.db2.gz VHFZKOOQMVOTSL-GDJIYFAZSA-N 0 0 485.515 6.045 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2Br)c1 ZINC000008922661 554819535 /nfs/dbraw/zinc/81/95/35/554819535.db2.gz ARZTWOJHQKBHMJ-XYOKQWHBSA-N 0 0 497.341 5.590 50 30 JKEARN CN1CCc2c(sc(/N=C/c3cccc(Br)c3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923791 554821092 /nfs/dbraw/zinc/82/10/92/554821092.db2.gz FXRMTMUKMRJDOW-BRJLIKDPSA-N 0 0 488.838 6.155 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4c(ccc5ccccc54)C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000008926079 554822340 /nfs/dbraw/zinc/82/23/40/554822340.db2.gz UDUQMWHDNDMNRY-QVKOCQLISA-N 0 0 481.555 6.133 50 30 JKEARN Cc1ccc(C(C)N=Nc2nc(-c3ccccc3)c(Oc3ccccc3)c(-c3ccccc3)n2)cc1 ZINC000008926167 554822507 /nfs/dbraw/zinc/82/25/07/554822507.db2.gz RMXXVAKFFFSKKM-PPFNPFNJSA-N 0 0 470.576 7.747 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1 ZINC000008926231 554822527 /nfs/dbraw/zinc/82/25/27/554822527.db2.gz LIYHQPOLPOBELU-SDHSZQHLSA-N 0 0 498.355 5.872 50 30 JKEARN COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(OC)c1OC ZINC000008926246 554822790 /nfs/dbraw/zinc/82/27/90/554822790.db2.gz PUUVJOKUERYELW-UHFFFAOYSA-N 0 0 458.551 5.198 50 30 JKEARN Oc1ccc2ccccc2c1CN=Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1 ZINC000008927068 554824475 /nfs/dbraw/zinc/82/44/75/554824475.db2.gz AVOPGVRSRAAVSG-STBIYBPSSA-N 0 0 495.380 6.878 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3cc(Br)ccc3O)n2)cc1 ZINC000008927093 554824519 /nfs/dbraw/zinc/82/45/19/554824519.db2.gz ZEMOOPWDNQXAOO-CVKSISIWSA-N 0 0 459.347 6.033 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000008934225 554828609 /nfs/dbraw/zinc/82/86/09/554828609.db2.gz RCJWDNFXOBHJMQ-SDHSZQHLSA-N 0 0 453.904 5.763 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000008934731 554829349 /nfs/dbraw/zinc/82/93/49/554829349.db2.gz IBIYGROQOGSEHE-QHCPKHFHSA-N 0 0 488.540 5.789 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 ZINC000008934923 554829612 /nfs/dbraw/zinc/82/96/12/554829612.db2.gz WQOGOCSPRKPQCH-SIBVEZHUSA-N 0 0 459.567 5.755 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccc4ccccc4c3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000008951175 554833765 /nfs/dbraw/zinc/83/37/65/554833765.db2.gz ZOIJDJKIRDTKTI-SLQPCKNISA-N 0 0 457.558 6.186 50 30 JKEARN Cc1ccccc1NC(=O)c1c(C)nc(SCc2ccccc2)c(C#N)c1-c1cccs1 ZINC000008951204 554833902 /nfs/dbraw/zinc/83/39/02/554833902.db2.gz LYWWFBYSJLCOLM-UHFFFAOYSA-N 0 0 455.608 6.843 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951308 554834210 /nfs/dbraw/zinc/83/42/10/554834210.db2.gz WJRJISVJZNKPPE-RSFOSLOZSA-N 0 0 452.964 5.175 50 30 JKEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008951316 554834280 /nfs/dbraw/zinc/83/42/80/554834280.db2.gz KKJQHXPUQNZHQM-TVSCDJBNSA-N 0 0 499.445 5.698 50 30 JKEARN CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 ZINC000008951433 554834467 /nfs/dbraw/zinc/83/44/67/554834467.db2.gz MXLPXZMYCXVVDI-XNQWGTPPSA-N 0 0 478.043 5.102 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1ccccc1 ZINC000008951446 554834514 /nfs/dbraw/zinc/83/45/14/554834514.db2.gz MLKCLQAUKLCQKO-CNPYVQQSSA-N 0 0 452.964 5.175 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000008951953 554835073 /nfs/dbraw/zinc/83/50/73/554835073.db2.gz XXCPTCZYFSRIGU-XVCBRJDFSA-N 0 0 468.722 7.386 50 30 biogenic JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccccc3Cl)c(OCC)c2)SC1=S ZINC000008952369 554835794 /nfs/dbraw/zinc/83/57/94/554835794.db2.gz SXAMMXFUSFFKMC-QNGOZBTKSA-N 0 0 476.019 5.584 50 30 JKEARN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]43C)[C@H]2C1 ZINC000008952388 554836119 /nfs/dbraw/zinc/83/61/19/554836119.db2.gz RMIVRCBSQPCSCQ-LYSPAVPOSA-N 0 0 484.721 6.501 50 30 biogenic JKEARN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@H]2C1 ZINC000008952387 554836123 /nfs/dbraw/zinc/83/61/23/554836123.db2.gz RMIVRCBSQPCSCQ-BSMXFTQLSA-N 0 0 484.721 6.501 50 30 biogenic JKEARN COc1ccc(CSc2nc(-c3ccccc3)cc(-c3ccc(C(C)(C)C)cc3)c2C#N)cc1 ZINC000008965450 554839866 /nfs/dbraw/zinc/83/98/66/554839866.db2.gz YNWHWDKHQMXMCF-UHFFFAOYSA-N 0 0 464.634 7.886 50 30 JKEARN N#Cc1c(SCC(=O)c2cccs2)nc(-c2cccs2)cc1-c1ccc(Br)cc1 ZINC000008965434 554839913 /nfs/dbraw/zinc/83/99/13/554839913.db2.gz SDYSCGMIZBRZSK-UHFFFAOYSA-N 0 0 497.464 7.148 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1C(c1ccccc1)c1ccccc1 ZINC000008969782 554843596 /nfs/dbraw/zinc/84/35/96/554843596.db2.gz MPOOFUQLSQJVMC-UHFFFAOYSA-N 0 0 470.598 5.384 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc(O)c1 ZINC000008972234 554844332 /nfs/dbraw/zinc/84/43/32/554844332.db2.gz QGZZKBUJOAYAGB-NDEPHWFRSA-N 0 0 452.554 5.778 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973669 554844879 /nfs/dbraw/zinc/84/48/79/554844879.db2.gz XSYISEKFZYEZBJ-RUZDIDTESA-N 0 0 498.604 6.520 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008973632 554844926 /nfs/dbraw/zinc/84/49/26/554844926.db2.gz SUPZFHKVMGTVPC-QFIPXVFZSA-N 0 0 474.969 6.349 50 30 JKEARN O=C1C[C@@H](c2ccccc2OCc2ccccc2)CC2=C1[C@H](c1ccccc1)Nc1ccccc1N2 ZINC000008974422 554845831 /nfs/dbraw/zinc/84/58/31/554845831.db2.gz PTYLEWOCZHBIRJ-BNHRFMORSA-N 0 0 472.588 7.245 50 30 JKEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008987400 554849946 /nfs/dbraw/zinc/84/99/46/554849946.db2.gz VDEBXGZUZYZFGQ-JBCNATCCSA-N 0 0 461.389 5.065 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000008988155 554850603 /nfs/dbraw/zinc/85/06/03/554850603.db2.gz XFJINVFSZXQFOM-JOCHJYFZSA-N 0 0 485.521 5.604 50 30 JKEARN CN(CC(=O)Nc1sccc1C#N)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000008988180 554850647 /nfs/dbraw/zinc/85/06/47/554850647.db2.gz YBBLLHRKZYUDBS-UHFFFAOYSA-N 0 0 461.978 5.196 50 30 JKEARN Cc1ccc(C)c(COc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)c1 ZINC000008990442 554851963 /nfs/dbraw/zinc/85/19/63/554851963.db2.gz XQUHLINSQQSNJY-VROXFSQNSA-N 0 0 493.353 6.128 50 30 JKEARN Cc1noc2c1[C@@H](c1cc(Br)ccc1F)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000008990761 554852178 /nfs/dbraw/zinc/85/21/78/554852178.db2.gz MBMQEHIRVLTMFB-YEJXKQKISA-N 0 0 469.310 5.548 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccc(Cl)cc4)c3C)C2=O)c2ccccc21 ZINC000008991104 554852509 /nfs/dbraw/zinc/85/25/09/554852509.db2.gz ZLOPOOZXLHMAAN-ZVHZXABRSA-N 0 0 493.968 6.007 50 30 JKEARN COc1ccc(C(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)c2nc3ccccc3o2)cc1OC ZINC000008991274 554852642 /nfs/dbraw/zinc/85/26/42/554852642.db2.gz RFNMKCXPHIHSMJ-VKZJTJHYSA-N 0 0 453.494 5.976 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccc(C(=O)OC)cc4)ccc3C2=O)c2ccccc21 ZINC000008992274 554853038 /nfs/dbraw/zinc/85/30/38/554853038.db2.gz DINJLWVJHVALBT-VULFUBBASA-N 0 0 453.494 5.643 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccccc4Cl)c3C)C1=O)cn2C ZINC000008993139 554853484 /nfs/dbraw/zinc/85/34/84/554853484.db2.gz PMPAMEZSYFFZEA-BRJLIKDPSA-N 0 0 459.929 6.344 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008992984 554853487 /nfs/dbraw/zinc/85/34/87/554853487.db2.gz KFDVEEAMXDPADL-UVHMKAGCSA-N 0 0 483.520 5.408 50 30 JKEARN COc1cccc(/C=C/C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)c1 ZINC000008994308 554854307 /nfs/dbraw/zinc/85/43/07/554854307.db2.gz OQNLTHIZXKHFGY-JLHYYAGUSA-N 0 0 460.327 5.862 50 30 biogenic JKEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1C#N ZINC000008994541 554854555 /nfs/dbraw/zinc/85/45/55/554854555.db2.gz PLQZLEHVIRQHIM-UHFFFAOYSA-N 0 0 461.631 5.607 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000008995702 554856382 /nfs/dbraw/zinc/85/63/82/554856382.db2.gz JVXLQRFHVGDCPB-GOXGLGGOSA-N 0 0 478.636 7.476 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008996536 554857399 /nfs/dbraw/zinc/85/73/99/554857399.db2.gz JOLBAXNIKYRLCX-DEOSSOPVSA-N 0 0 486.593 6.666 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008996611 554857695 /nfs/dbraw/zinc/85/76/95/554857695.db2.gz XXPXTPPLHMXCRC-NRFANRHFSA-N 0 0 450.922 5.717 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000008996891 554858242 /nfs/dbraw/zinc/85/82/42/554858242.db2.gz ADKMZCADRYJAQF-VWLOTQADSA-N 0 0 498.604 6.520 50 30 JKEARN CC(C)Cc1nc(OCC(=O)c2ccc(Br)cc2)c(C#N)c2c1COC(C)(C)C2 ZINC000008997256 554858603 /nfs/dbraw/zinc/85/86/03/554858603.db2.gz GXRGHFAEVUDZBB-UHFFFAOYSA-N 0 0 457.368 5.027 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009007531 554860536 /nfs/dbraw/zinc/86/05/36/554860536.db2.gz BCRXAFKPFIYIHG-LJQANCHMSA-N 0 0 497.414 5.986 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009007731 554861122 /nfs/dbraw/zinc/86/11/22/554861122.db2.gz MDMUTRDNYVYMNT-QHCPKHFHSA-N 0 0 488.996 6.658 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000009007886 554861548 /nfs/dbraw/zinc/86/15/48/554861548.db2.gz BAKQNOPXBCEETN-RUZDIDTESA-N 0 0 472.541 5.001 50 30 JKEARN N#Cc1c(SCC(=O)c2ccccc2Br)nc(-c2ccccc2)c2c1CCCC2 ZINC000009042373 554869243 /nfs/dbraw/zinc/86/92/43/554869243.db2.gz LQMKCQAQJGLKNG-UHFFFAOYSA-N 0 0 463.400 6.237 50 30 JKEARN C[C@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1cccc(C#N)c1 ZINC000009051573 554872403 /nfs/dbraw/zinc/87/24/03/554872403.db2.gz WSBUOKISPRBMAC-JTQLQIEISA-N 0 0 467.428 5.961 50 30 JKEARN COc1cc(-c2nc(SCc3ccc(Cl)cc3)c(C#N)c3c2CCCC3)cc(OC)c1OC ZINC000009111369 554898752 /nfs/dbraw/zinc/89/87/52/554898752.db2.gz AKLJFNLWIWANED-UHFFFAOYSA-N 0 0 481.017 6.471 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3)c(-c3ccccc3)n1)CCC2 ZINC000009119819 554911505 /nfs/dbraw/zinc/91/15/05/554911505.db2.gz VWIREWFVWUAZIF-UHFFFAOYSA-N 0 0 469.595 5.358 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(OC)c1 ZINC000009204413 554974675 /nfs/dbraw/zinc/97/46/75/554974675.db2.gz CHSWFRASEIOECO-UHFFFAOYSA-N 0 0 482.915 5.543 50 30 JKEARN CC(=O)Nc1ccc(Nc2c(Cc3ccccc3Cl)c(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000009210829 554980494 /nfs/dbraw/zinc/98/04/94/554980494.db2.gz VBZNWKOJIIZKKK-UHFFFAOYSA-N 0 0 479.971 6.614 50 30 JKEARN Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 ZINC000009226292 554999152 /nfs/dbraw/zinc/99/91/52/554999152.db2.gz JEDHXQYGPHAQEK-UHFFFAOYSA-N 0 0 474.995 5.153 50 30 JKEARN CSc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009246803 555022777 /nfs/dbraw/zinc/02/27/77/555022777.db2.gz WRHWVTLMQLHNSV-HHHXNRCGSA-N 0 0 468.622 6.861 50 30 JKEARN CC[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4sccc4C#N)n3C)cc2C1 ZINC000009255763 555032214 /nfs/dbraw/zinc/03/22/14/555032214.db2.gz UKJSEQZVXACNAF-OLZOCXBDSA-N 0 0 457.650 5.111 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000009270348 555044513 /nfs/dbraw/zinc/04/45/13/555044513.db2.gz NIXQQPYSJVDJGW-MHZLTWQESA-N 0 0 491.547 5.143 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)cc1 ZINC000009355633 555120242 /nfs/dbraw/zinc/12/02/42/555120242.db2.gz FATSRNDEOUVSCO-UHFFFAOYSA-N 0 0 477.489 5.004 50 30 JKEARN Cc1ccccc1NC(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N ZINC000009355631 555120270 /nfs/dbraw/zinc/12/02/70/555120270.db2.gz RFLUKWXSEIMTLK-UHFFFAOYSA-N 0 0 461.490 5.304 50 30 JKEARN Cc1cccc(C)c1NC1=NC(=S)N(c2cccc(Cl)c2)C12CCC(C(C)(C)C)CC2 ZINC000009369238 555132910 /nfs/dbraw/zinc/13/29/10/555132910.db2.gz ZLPGFLOCRVONMZ-UHFFFAOYSA-N 0 0 454.083 7.357 50 30 JKEARN COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000009375914 555136707 /nfs/dbraw/zinc/13/67/07/555136707.db2.gz LXOBNCROHONORN-ZDUSSCGKSA-N 0 0 454.577 5.067 50 30 JKEARN Cc1c(C#N)c(NC(=O)c2ccc(Br)s2)sc1Cc1ccc2c(c1)OCO2 ZINC000009390681 555151829 /nfs/dbraw/zinc/15/18/29/555151829.db2.gz MNZGCZRLCPKURG-UHFFFAOYSA-N 0 0 461.362 5.324 50 30 JKEARN N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)c1ccc(Cl)cc1 ZINC000009419128 555186255 /nfs/dbraw/zinc/18/62/55/555186255.db2.gz IUHUDSCYDHZCRS-UHFFFAOYSA-N 0 0 466.893 5.893 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCS(=O)(=O)Cc1ccccc1 ZINC000009433820 555204381 /nfs/dbraw/zinc/20/43/81/555204381.db2.gz RDYVHACPNJKCKU-UHFFFAOYSA-N 0 0 470.619 5.994 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c(-c2ccccc2)c1-c1ccccc1 ZINC000009434485 555205518 /nfs/dbraw/zinc/20/55/18/555205518.db2.gz CBJUGDWGWJYZMN-XMMPIXPASA-N 0 0 481.983 6.778 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009435099 555205923 /nfs/dbraw/zinc/20/59/23/555205923.db2.gz RDROELCEGZTAGT-AREMUKBSSA-N 0 0 475.585 5.441 50 30 JKEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000009442709 555215248 /nfs/dbraw/zinc/21/52/48/555215248.db2.gz ANEYVZIZEITWED-UHFFFAOYSA-N 0 0 451.964 5.252 50 30 JKEARN N#Cc1cc(Br)c(OC(=O)COc2ccc3ccccc3c2)c(Br)c1 ZINC000009446117 555218914 /nfs/dbraw/zinc/21/89/14/555218914.db2.gz MBNOPSKIBDVREB-UHFFFAOYSA-N 0 0 461.109 5.221 50 30 JKEARN Cc1ccccc1NC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3 ZINC000009450005 555222720 /nfs/dbraw/zinc/22/27/20/555222720.db2.gz NQERMBRVDDWQGY-UHFFFAOYSA-N 0 0 498.612 5.235 50 30 JKEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCCc4ccccc4)nnc3c2CO1 ZINC000009451828 555224189 /nfs/dbraw/zinc/22/41/89/555224189.db2.gz BTDLZBSNCHVOFE-UHFFFAOYSA-N 0 0 455.587 5.531 50 30 JKEARN CC[C@@H](C)c1ccc(OCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc1 ZINC000009459098 555226922 /nfs/dbraw/zinc/22/69/22/555226922.db2.gz QDJXTCFKKXHBFF-CJHIPLPSSA-N 0 0 468.626 7.290 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009462939 555232147 /nfs/dbraw/zinc/23/21/47/555232147.db2.gz IDOWGYXMBQKCCZ-QHCPKHFHSA-N 0 0 458.470 5.301 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009462970 555232467 /nfs/dbraw/zinc/23/24/67/555232467.db2.gz WQIZVCHJIDPPEY-MHZLTWQESA-N 0 0 499.563 5.415 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccco3)cc2)c1 ZINC000009463063 555232714 /nfs/dbraw/zinc/23/27/14/555232714.db2.gz ZGYCLZHRMRTWBT-AREMUKBSSA-N 0 0 480.520 5.341 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000009463268 555233155 /nfs/dbraw/zinc/23/31/55/555233155.db2.gz HAGAGQZPDARQHN-QHCPKHFHSA-N 0 0 496.346 5.543 50 30 JKEARN Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccncc1 ZINC000009463485 555233776 /nfs/dbraw/zinc/23/37/76/555233776.db2.gz RTYXOYCORKNLIY-UHFFFAOYSA-N 0 0 495.395 5.547 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000009463921 555234703 /nfs/dbraw/zinc/23/47/03/555234703.db2.gz OTFYOECECXVHGK-JRPXNJEYSA-N 0 0 499.054 7.558 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccccc1Cl ZINC000009463924 555234915 /nfs/dbraw/zinc/23/49/15/555234915.db2.gz OTFYOECECXVHGK-URAOTHONSA-N 0 0 499.054 7.558 50 30 JKEARN C[C@@H](Oc1ccccc1F)c1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000009481027 555260918 /nfs/dbraw/zinc/26/09/18/555260918.db2.gz DNNVXPGTHRNDPK-KGLIPLIRSA-N 0 0 486.594 5.670 50 30 JKEARN CCc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C#N)nnc2-c2ccncc2)cc1 ZINC000009507550 555292216 /nfs/dbraw/zinc/29/22/16/555292216.db2.gz ZRYSKZSCRZMJTD-UHFFFAOYSA-N 0 0 474.977 5.148 50 30 JKEARN C[C@@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)Nc1sccc1C#N ZINC000009516964 555309133 /nfs/dbraw/zinc/30/91/33/555309133.db2.gz JHSOHSOGZKZSBY-MRXNPFEDSA-N 0 0 477.590 5.379 50 30 JKEARN COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1C1CCCCC1 ZINC000009536618 555330159 /nfs/dbraw/zinc/33/01/59/555330159.db2.gz WDKVQXHCKKNCGQ-UHFFFAOYSA-N 0 0 493.658 5.612 50 30 JKEARN N#Cc1ccccc1COC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O ZINC000009633607 555337356 /nfs/dbraw/zinc/33/73/56/555337356.db2.gz USHFRUXCCRDGCK-UHFFFAOYSA-N 0 0 491.469 5.011 50 30 JKEARN COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1-c1ccc(C)cc1 ZINC000009545557 555338516 /nfs/dbraw/zinc/33/85/16/555338516.db2.gz QOKBJQYTDKLAGA-UHFFFAOYSA-N 0 0 489.988 5.507 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nnc1C1CCCCC1 ZINC000009634272 555339069 /nfs/dbraw/zinc/33/90/69/555339069.db2.gz RUXHQWRWFFHEGW-UHFFFAOYSA-N 0 0 498.571 5.287 50 30 JKEARN N#Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C/c2ccccc2)CC3)c1 ZINC000013141943 555340420 /nfs/dbraw/zinc/34/04/20/555340420.db2.gz YOWNIHRMUAAXEH-RCCKNPSSSA-N 0 0 459.505 5.389 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000009635736 555343082 /nfs/dbraw/zinc/34/30/82/555343082.db2.gz MXFCIQHVFQSXQF-FNZWTVRRSA-N 0 0 461.558 5.104 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000009635804 555343090 /nfs/dbraw/zinc/34/30/90/555343090.db2.gz VJBUUUDBNPBKAF-LEHBWIKQSA-N 0 0 483.655 5.456 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000009635832 555343114 /nfs/dbraw/zinc/34/31/14/555343114.db2.gz VYDGABXILLTDJM-WXTAPIANSA-N 0 0 477.626 5.994 50 30 JKEARN CCOc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009635929 555343521 /nfs/dbraw/zinc/34/35/21/555343521.db2.gz WJCYHUQKGHKNSI-NDEPHWFRSA-N 0 0 466.581 6.538 50 30 JKEARN C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nnc1-c1cccnc1 ZINC000013146321 555345234 /nfs/dbraw/zinc/34/52/34/555345234.db2.gz SAHFJVFJHAJFQY-VQIMIIECSA-N 0 0 472.574 5.440 50 30 JKEARN C=CCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1nc(-c2ccccc2)cs1 ZINC000009639339 555348760 /nfs/dbraw/zinc/34/87/60/555348760.db2.gz SAQSOJJLBKRBLE-UHFFFAOYSA-N 0 0 491.617 5.854 50 30 JKEARN COc1ccc(/C(C)=N/Nc2ncc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 ZINC000009553376 555349380 /nfs/dbraw/zinc/34/93/80/555349380.db2.gz KUYZLKGIWSUVLO-WYMPLXKRSA-N 0 0 470.348 5.524 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000013153326 555359699 /nfs/dbraw/zinc/35/96/99/555359699.db2.gz PHMQXJYTWWJABT-HSZRJFAPSA-N 0 0 460.917 5.053 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000013153327 555359741 /nfs/dbraw/zinc/35/97/41/555359741.db2.gz PHMQXJYTWWJABT-QHCPKHFHSA-N 0 0 460.917 5.053 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCCCOc2cc(C)cc(C)c2)SC1=S ZINC000009659465 555362994 /nfs/dbraw/zinc/36/29/94/555362994.db2.gz FPJRRTOOKMIXDD-JWGURIENSA-N 0 0 469.628 5.547 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)Nc2cccc(Cl)c2)Nc2ccc(CC(=O)OC(C)C)cc2)n1 ZINC000013176289 555369092 /nfs/dbraw/zinc/36/90/92/555369092.db2.gz SDCHWCKXURNQKS-UHFFFAOYSA-N 0 0 494.983 5.353 50 30 JKEARN Cc1ccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc3ccccc3c2)cc1 ZINC000013285668 555371504 /nfs/dbraw/zinc/37/15/04/555371504.db2.gz CZFIDWBUXKQQKY-BZUZNSEFSA-N 0 0 479.630 7.327 50 30 JKEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OC/C=C/c3ccccc3)ccc2C1=O ZINC000009575242 555371512 /nfs/dbraw/zinc/37/15/12/555371512.db2.gz QATPBQTXOHLNBE-QBCGQFJOSA-N 0 0 463.327 6.166 50 30 JKEARN Cc1ccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc3ccccc32)cc1 ZINC000013285667 555371558 /nfs/dbraw/zinc/37/15/58/555371558.db2.gz GTXZNEFKGKHRLD-BZUZNSEFSA-N 0 0 479.630 7.327 50 30 JKEARN COC(=O)CCCCCC/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(C)cc1 ZINC000013285776 555371562 /nfs/dbraw/zinc/37/15/62/555371562.db2.gz OROWCTPRFOUMDJ-SCMILFJUSA-N 0 0 495.670 5.966 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc3ncccc3c2)c1 ZINC000013286115 555371634 /nfs/dbraw/zinc/37/16/34/555371634.db2.gz AWRLIIKLQGLUKV-NPGLLJSBSA-N 0 0 480.618 6.722 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\[C@H](C)c2ccccc2)c1 ZINC000013286060 555371670 /nfs/dbraw/zinc/37/16/70/555371670.db2.gz ICHOFGVAJRZUAC-SCAFKBKYSA-N 0 0 457.624 6.603 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(C)cc2C)c1 ZINC000013286057 555371724 /nfs/dbraw/zinc/37/17/24/555371724.db2.gz RWDROAQVYJWIBS-SCMILFJUSA-N 0 0 457.624 6.791 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2cccc(C)c2)cc1 ZINC000013286055 555371743 /nfs/dbraw/zinc/37/17/43/555371743.db2.gz JGIGUVRTNYDDOF-SLJQUXCSSA-N 0 0 459.596 6.182 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1 ZINC000009575729 555372107 /nfs/dbraw/zinc/37/21/07/555372107.db2.gz AYKXVKFXCUKHJF-MTJSOVHGSA-N 0 0 471.328 5.141 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2cccc(C)c2)cc1 ZINC000013286309 555372075 /nfs/dbraw/zinc/37/20/75/555372075.db2.gz GHFJQLLRMHNQDE-SCMILFJUSA-N 0 0 489.622 6.191 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(c3cccc(C)c3)C1=O)S2 ZINC000013286305 555372089 /nfs/dbraw/zinc/37/20/89/555372089.db2.gz RPDCSWYGZVJABP-SMTACHQSSA-N 0 0 477.586 6.321 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\[C@H](C)c1ccccc1 ZINC000013286181 555372096 /nfs/dbraw/zinc/37/20/96/555372096.db2.gz TWQUMBITKRBWQO-MYVWNVGNSA-N 0 0 458.052 6.544 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3)N(c3cccc(C)c3)C1=O)S2 ZINC000013286301 555372114 /nfs/dbraw/zinc/37/21/14/555372114.db2.gz YDYHAVLTPHJZKP-SLJQUXCSSA-N 0 0 459.596 6.182 50 30 JKEARN CCOc1ccc(-n2c(C)c(/C(C)=N\OCc3cccc(OC)c3)cc2-c2ccccc2)cc1 ZINC000013286676 555372373 /nfs/dbraw/zinc/37/23/73/555372373.db2.gz FUVWLZGVVWHJQI-OFWBYEQRSA-N 0 0 454.570 6.801 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\CCc1ccccc1 ZINC000013286463 555372442 /nfs/dbraw/zinc/37/24/42/555372442.db2.gz FDNFEEUTELFBJU-QDJRPKQISA-N 0 0 453.633 5.380 50 30 JKEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2OC)ccc1Cl ZINC000009664253 555372959 /nfs/dbraw/zinc/37/29/59/555372959.db2.gz WPPSHRIRHJCAPN-UHFFFAOYSA-N 0 0 474.941 5.121 50 30 JKEARN Cc1ccc(C(N=Nc2nc(-c3ccc(Br)cc3)cs2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013303648 555374101 /nfs/dbraw/zinc/37/41/01/555374101.db2.gz GGKGHTMPRJNGQF-XTCLZLMSSA-N 0 0 493.386 6.654 50 30 JKEARN C=C1[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000013304918 555374692 /nfs/dbraw/zinc/37/46/92/555374692.db2.gz TYIQDDGIHOUDFZ-VSGBNLITSA-N 0 0 476.532 6.651 50 30 JKEARN COc1ccc(/C=C/C(=O)c2c(C)nc3ccc(Br)cc3c2-c2ccccc2)c(OC)c1 ZINC000013306225 555375418 /nfs/dbraw/zinc/37/54/18/555375418.db2.gz DLTDEXXNRQRZAK-GXDHUFHOSA-N 0 0 488.381 6.886 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2Cl)c1 ZINC000013319848 555375622 /nfs/dbraw/zinc/37/56/22/555375622.db2.gz CYVPKIWAMJEXEW-QFIPXVFZSA-N 0 0 470.400 5.940 50 30 JKEARN C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(OC2CCCC2)cc1 ZINC000013323374 555376026 /nfs/dbraw/zinc/37/60/26/555376026.db2.gz VQBDQIGKMLQWGO-UHFFFAOYSA-N 0 0 460.430 7.052 50 30 JKEARN CCOc1ccccc1-n1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nc2ccccc2c1=O ZINC000009666562 555379216 /nfs/dbraw/zinc/37/92/16/555379216.db2.gz WDQXEHRDSCBTFC-UHFFFAOYSA-N 0 0 496.548 5.133 50 30 JKEARN Cc1sc(N=NCc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc1-c1ccccc1 ZINC000009668263 555382137 /nfs/dbraw/zinc/38/21/37/555382137.db2.gz IXGFWJLGTVDENQ-MFKUBSTISA-N 0 0 458.499 5.692 50 30 JKEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nnc1-c1cccs1 ZINC000009579737 555383996 /nfs/dbraw/zinc/38/39/96/555383996.db2.gz BQOGYEITTJRROU-UHFFFAOYSA-N 0 0 494.621 5.235 50 30 JKEARN N#CC1(C#N)[C@@H](c2ccccc2C(F)(F)F)[C@H](C(=O)c2cccs2)N2C=Cc3ccccc3[C@H]21 ZINC000013362145 555387615 /nfs/dbraw/zinc/38/76/15/555387615.db2.gz AHAUWSBFHACHJO-ZDXQCDESSA-N 0 0 475.495 6.177 50 30 JKEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 ZINC000009583798 555392074 /nfs/dbraw/zinc/39/20/74/555392074.db2.gz BNPNVPHBXWRDSV-UHFFFAOYSA-N 0 0 486.428 6.360 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(C)c1 ZINC000013424078 555398081 /nfs/dbraw/zinc/39/80/81/555398081.db2.gz JOTWDAASGRSOFM-GOTYSUTNSA-N 0 0 460.397 5.046 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(C)c1 ZINC000013424077 555398172 /nfs/dbraw/zinc/39/81/72/555398172.db2.gz JOTWDAASGRSOFM-YQMDHOPXSA-N 0 0 460.397 5.046 50 30 JKEARN N#CC1(NC(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)CCCCC1 ZINC000009590753 555403648 /nfs/dbraw/zinc/40/36/48/555403648.db2.gz RGLUXNMMTNTVOO-UHFFFAOYSA-N 0 0 459.449 5.405 50 30 JKEARN N#Cc1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc(-c2cccs2)cc1C(F)(F)F ZINC000009592535 555407408 /nfs/dbraw/zinc/40/74/08/555407408.db2.gz CDWSHQOHXUSSOT-UHFFFAOYSA-N 0 0 490.532 5.240 50 30 JKEARN C=CCN(C(=O)c1ccsc1-n1c(C)ccc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009593794 555409276 /nfs/dbraw/zinc/40/92/76/555409276.db2.gz OUCGCGRZXURZEQ-UHFFFAOYSA-N 0 0 497.667 5.515 50 30 JKEARN COc1ccc(CN=NC(=S)Nc2ccccc2)cc1COc1ccc(Br)cc1 ZINC000013496594 555411959 /nfs/dbraw/zinc/41/19/59/555411959.db2.gz ATGMQSJVJWROII-ZVHZXABRSA-N 0 0 470.392 5.769 50 30 JKEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(Cl)cc1Cl ZINC000009601186 555425414 /nfs/dbraw/zinc/42/54/14/555425414.db2.gz OTSDRSRWXUIOPO-UHFFFAOYSA-N 0 0 478.430 5.332 50 30 JKEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1C#N ZINC000009608463 555435701 /nfs/dbraw/zinc/43/57/01/555435701.db2.gz UDFJMAKKBRLRLX-UHFFFAOYSA-N 0 0 482.613 5.214 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3cccc(F)c3)[nH]c(=O)c1[C@H]2c1ccc(F)cc1 ZINC000009608856 555436595 /nfs/dbraw/zinc/43/65/95/555436595.db2.gz GBKPSZPAJMBGGK-FQEVSTJZSA-N 0 0 479.552 5.541 50 30 JKEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4C)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009608825 555436603 /nfs/dbraw/zinc/43/66/03/555436603.db2.gz HUSSCTSOXQKACR-QFIPXVFZSA-N 0 0 487.625 5.580 50 30 JKEARN COCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1ccccc1 ZINC000009720634 555452517 /nfs/dbraw/zinc/45/25/17/555452517.db2.gz GBZZXGMZFOZNIA-WAMJVRJTSA-N 0 0 469.566 5.388 50 30 JKEARN C[C@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1-c1ccccc1 ZINC000009630710 555458505 /nfs/dbraw/zinc/45/85/05/555458505.db2.gz WJTLFSYKRBEBQI-MRXNPFEDSA-N 0 0 496.017 5.393 50 30 JKEARN C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009726747 555460510 /nfs/dbraw/zinc/46/05/10/555460510.db2.gz STPSKPQPZWFEFZ-ZDUSSCGKSA-N 0 0 469.661 5.663 50 30 JKEARN COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(C)cc3)nnc2-c2ccccc2)cc1 ZINC000009631717 555461079 /nfs/dbraw/zinc/46/10/79/555461079.db2.gz PRXZTQPDBAZQIR-UHFFFAOYSA-N 0 0 483.597 5.290 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(C)cs2)c1 ZINC000009631889 555461688 /nfs/dbraw/zinc/46/16/88/555461688.db2.gz CCEVCTBIHAEOJH-UHFFFAOYSA-N 0 0 482.414 5.392 50 30 JKEARN C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727921 555461893 /nfs/dbraw/zinc/46/18/93/555461893.db2.gz OKAMATCEUAUHFL-CQSZACIVSA-N 0 0 481.622 5.740 50 30 JKEARN COc1ccccc1C(=O)Nc1c(C#N)sc2nc(-c3ccccc3)cc(-c3ccccc3)c21 ZINC000009730803 555466742 /nfs/dbraw/zinc/46/67/42/555466742.db2.gz JOCUQHSIHUYJRU-UHFFFAOYSA-N 0 0 461.546 6.763 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1ccc(OCc2ccccc2)cc1OCc1ccccc1 ZINC000013510529 555482627 /nfs/dbraw/zinc/48/26/27/555482627.db2.gz UNYZJXADZYUKFY-KNTRCKAVSA-N 0 0 450.534 6.749 50 30 JKEARN N#CC1(C#N)[C@@H](C(=O)c2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]21 ZINC000013512676 555483769 /nfs/dbraw/zinc/48/37/69/555483769.db2.gz KFONLAICOHVCMN-USZFVNFHSA-N 0 0 464.456 5.349 50 30 JKEARN Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@@H](c1ccccn1)C1=C(CCCC1=O)N2 ZINC000013524205 555486772 /nfs/dbraw/zinc/48/67/72/555486772.db2.gz JXTKFDWBEWNDMY-OAQYLSRUSA-N 0 0 458.871 5.812 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc3ccccc32)cc1 ZINC000013548594 555490513 /nfs/dbraw/zinc/49/05/13/555490513.db2.gz FHZDDOWRCJEECM-SANMLTNESA-N 0 0 464.521 5.412 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccs3)cc2)c1 ZINC000013549719 555491045 /nfs/dbraw/zinc/49/10/45/555491045.db2.gz CPQTUMNZSKCJCA-SANMLTNESA-N 0 0 496.588 5.809 50 30 JKEARN Fc1ccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1 ZINC000013550187 555491305 /nfs/dbraw/zinc/49/13/05/555491305.db2.gz BSLKRNJAHCUPML-MZJWZYIUSA-N 0 0 461.290 7.407 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)c1 ZINC000013550603 555491608 /nfs/dbraw/zinc/49/16/08/555491608.db2.gz XJOHWVNMNAKERZ-XMMPIXPASA-N 0 0 484.577 6.013 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccncc3)n1-c1ccccc1)CCCCC2 ZINC000009767598 555491699 /nfs/dbraw/zinc/49/16/99/555491699.db2.gz CEUKRDXHEARHNT-UHFFFAOYSA-N 0 0 486.626 5.262 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000013551985 555492277 /nfs/dbraw/zinc/49/22/77/555492277.db2.gz AHNKSIULKDVBCV-QHCPKHFHSA-N 0 0 476.529 5.081 50 30 JKEARN FC(F)(F)c1cc(-c2ccccc2)nc(N=NCc2ccc(-c3ccc(Cl)c(Cl)c3)o2)n1 ZINC000013552458 555492691 /nfs/dbraw/zinc/49/26/91/555492691.db2.gz BCXRYKKAISVFDT-KVSWJAHQSA-N 0 0 477.273 7.175 50 30 JKEARN COc1ccc(C=C2c3ccccc3C(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc32)cc1 ZINC000013564568 555499459 /nfs/dbraw/zinc/49/94/59/555499459.db2.gz SZJIDDIKRYMDLY-UHFFFAOYSA-N 0 0 492.491 6.278 50 30 JKEARN CN(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000013568504 555506455 /nfs/dbraw/zinc/50/64/55/555506455.db2.gz MVXAVWCZCIWJBG-VKGTZQKMSA-N 0 0 453.542 5.461 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)c1 ZINC000013568650 555506792 /nfs/dbraw/zinc/50/67/92/555506792.db2.gz VPUMJIVLZSZTSD-XRHLQHRESA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC ZINC000013568655 555506812 /nfs/dbraw/zinc/50/68/12/555506812.db2.gz GFGQXOOQTYDPFE-FXAWDEMLSA-N 0 0 463.574 5.014 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1O ZINC000013568646 555506816 /nfs/dbraw/zinc/50/68/16/555506816.db2.gz LKHZJYVLNMCAEB-QMTYFTJSSA-N 0 0 460.505 5.528 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1OC ZINC000013568660 555506829 /nfs/dbraw/zinc/50/68/29/555506829.db2.gz RVFWRDNCDSWGBC-WRHNGFHOSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2OC)C3)cc1OC ZINC000013568661 555506906 /nfs/dbraw/zinc/50/69/06/555506906.db2.gz RVFWRDNCDSWGBC-KWMCUTETSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)c1 ZINC000013569171 555507615 /nfs/dbraw/zinc/50/76/15/555507615.db2.gz GXWKBAAUGSZOFO-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1cccc(Cl)c1 ZINC000013569479 555508033 /nfs/dbraw/zinc/50/80/33/555508033.db2.gz UOZYZIZVKAVORW-RUZDIDTESA-N 0 0 491.971 5.452 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccs2)cc1C ZINC000013570301 555508402 /nfs/dbraw/zinc/50/84/02/555508402.db2.gz HUIHNHMBGYIQIG-OAQYLSRUSA-N 0 0 476.579 5.766 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000013570197 555508460 /nfs/dbraw/zinc/50/84/60/555508460.db2.gz CXBNXTDHZAYIHO-HSZRJFAPSA-N 0 0 470.550 5.650 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3)cc2)c1 ZINC000013570249 555508469 /nfs/dbraw/zinc/50/84/69/555508469.db2.gz USGILFFYYLPJEK-MHZLTWQESA-N 0 0 479.532 5.946 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccs2)c1 ZINC000013570690 555509221 /nfs/dbraw/zinc/50/92/21/555509221.db2.gz QSPGSSOYGRWJRI-OAQYLSRUSA-N 0 0 476.579 5.766 50 30 JKEARN Cc1ccc(NC(=O)COc2ccccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1C ZINC000019842849 555509497 /nfs/dbraw/zinc/50/94/97/555509497.db2.gz BRIXXDINZVBIDZ-UHFFFAOYSA-N 0 0 470.569 5.022 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000013571295 555509671 /nfs/dbraw/zinc/50/96/71/555509671.db2.gz NTXJAPQXWBXOPQ-FQEVSTJZSA-N 0 0 490.581 5.319 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019848842 555510529 /nfs/dbraw/zinc/51/05/29/555510529.db2.gz ITVBCLIQLYWMMA-NFQMXDRXSA-N 0 0 499.588 5.582 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019848843 555510631 /nfs/dbraw/zinc/51/06/31/555510631.db2.gz ITVBCLIQLYWMMA-HRFSGMKKSA-N 0 0 499.588 5.582 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c(C#N)c1-c1ccc(Cl)cc1 ZINC000019851582 555511193 /nfs/dbraw/zinc/51/11/93/555511193.db2.gz YSPNDOLGAADMRD-UHFFFAOYSA-N 0 0 463.006 5.605 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc(Cl)c2Cl)c(C#N)c1-c1cccs1 ZINC000019852376 555511505 /nfs/dbraw/zinc/51/15/05/555511505.db2.gz VGZYFPUENGGUJQ-UHFFFAOYSA-N 0 0 460.371 5.173 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000019855476 555512500 /nfs/dbraw/zinc/51/25/00/555512500.db2.gz KXVVEVYGAVLCCG-ANZURSDLSA-N 0 0 475.585 5.494 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 ZINC000013574049 555512510 /nfs/dbraw/zinc/51/25/10/555512510.db2.gz VGXPSTMWZLXUQQ-UHFFFAOYSA-N 0 0 485.952 7.121 50 30 JKEARN C[C@H]1CCc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)c(N)c3cc2C1 ZINC000013574766 555513396 /nfs/dbraw/zinc/51/33/96/555513396.db2.gz ZSTJSBKNAZTHLE-GDXASINISA-N 0 0 473.623 6.213 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3C)c(C#N)c(Sc3ncccc3[N+](=O)[O-])n2)cc1 ZINC000013575461 555513922 /nfs/dbraw/zinc/51/39/22/555513922.db2.gz WSPIDPQCKRXMQI-UHFFFAOYSA-N 0 0 454.511 6.059 50 30 JKEARN C[C@@H](Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000013575652 555514189 /nfs/dbraw/zinc/51/41/89/555514189.db2.gz KMSJKRRTCZSTBH-LPQFERQCSA-N 0 0 459.596 5.519 50 30 JKEARN N#Cc1c(-c2cccc(F)c2)cc(-c2cccc3ccccc32)nc1Sc1ncccc1[N+](=O)[O-] ZINC000013575738 555514674 /nfs/dbraw/zinc/51/46/74/555514674.db2.gz QOTBNBJXIXJCGG-UHFFFAOYSA-N 0 0 478.508 7.034 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c(OC)c1 ZINC000013575909 555514873 /nfs/dbraw/zinc/51/48/73/555514873.db2.gz PHAGLNIXHUPNPY-UHFFFAOYSA-N 0 0 470.510 5.759 50 30 JKEARN COc1cc2c(cc1OC)-c1cc(-c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(C#N)c(=N)n1CC2 ZINC000013576143 555514901 /nfs/dbraw/zinc/51/49/01/555514901.db2.gz VLCVRHNKRQIYFL-UHFFFAOYSA-N 0 0 492.362 6.313 50 30 JKEARN COc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1OC ZINC000013576742 555515886 /nfs/dbraw/zinc/51/58/86/555515886.db2.gz MUHJVLKEUVWDSX-OAQYLSRUSA-N 0 0 487.596 5.505 50 30 biogenic JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccc(Cl)c(Cl)c1)OCCCO4 ZINC000013576711 555515903 /nfs/dbraw/zinc/51/59/03/555515903.db2.gz BVNHLZKEJUBTIB-LJQANCHMSA-N 0 0 496.434 6.794 50 30 JKEARN Cc1ccc(N2C(=O)S[C@H](S/C(=N\c3cccc(C)c3)Nc3cccc(C)c3)C2=O)cc1 ZINC000013576836 555516144 /nfs/dbraw/zinc/51/61/44/555516144.db2.gz OSPGAMANTGTGKF-QHCPKHFHSA-N 0 0 461.612 6.671 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(Cl)c(Cl)c3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000013577216 555517098 /nfs/dbraw/zinc/51/70/98/555517098.db2.gz SKKIGBKQLNJLEQ-SFHVURJKSA-N 0 0 484.423 6.650 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)N3c4ccccc4CCc4ccccc43)c(N)c2c1C1CC1 ZINC000013577382 555517115 /nfs/dbraw/zinc/51/71/15/555517115.db2.gz LMIXWLRENNNRJF-UHFFFAOYSA-N 0 0 451.555 5.287 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000019857929 555518894 /nfs/dbraw/zinc/51/88/94/555518894.db2.gz JWRIWPGGMUITBP-SXSPYAJSSA-N 0 0 493.625 5.242 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)c2)cc1 ZINC000019862873 555520771 /nfs/dbraw/zinc/52/07/71/555520771.db2.gz CIFXDBJOVAKDBQ-UHFFFAOYSA-N 0 0 479.511 5.869 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019867126 555521453 /nfs/dbraw/zinc/52/14/53/555521453.db2.gz ATXFRLZYZPMDET-BTYSJIOQSA-N 0 0 493.559 5.520 50 30 JKEARN C[S@@](=O)[C@H]1CCCC[C@@]1(O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000013591474 555525848 /nfs/dbraw/zinc/52/58/48/555525848.db2.gz KXSNCHSJSCYGPI-DEDGKJITSA-N 0 0 468.669 5.493 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O ZINC000019880993 555526235 /nfs/dbraw/zinc/52/62/35/555526235.db2.gz KUQWWJYTNKBYGY-MZNJEOGPSA-N 0 0 481.976 5.367 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019881121 555526585 /nfs/dbraw/zinc/52/65/85/555526585.db2.gz HOXDDGUHMYOCCH-YIXXDRMTSA-N 0 0 450.538 5.187 50 30 JKEARN COc1ccc(C(=CC(=O)c2cc(OC)c(OC)cc2Br)c2ccc(OC)cc2)cc1 ZINC000019881137 555526717 /nfs/dbraw/zinc/52/67/17/555526717.db2.gz LNXXDQUPWFYYKZ-UHFFFAOYSA-N 0 0 483.358 5.798 50 30 JKEARN O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1oc2ccccc2c1COc1ccccc1 ZINC000013592617 555527462 /nfs/dbraw/zinc/52/74/62/555527462.db2.gz DSIQQBJTLSKRSQ-ULJHMMPZSA-N 0 0 467.521 5.543 50 30 JKEARN C=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)N(c4ccc(C(C)=O)cc4)N=C3C)o2)ccc1Cl ZINC000013603052 555530765 /nfs/dbraw/zinc/53/07/65/555530765.db2.gz JVMVKFYTZNXOAW-JCMHNJIXSA-N 0 0 488.927 5.952 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1 ZINC000019892293 555531002 /nfs/dbraw/zinc/53/10/02/555531002.db2.gz VRSQPJPADYNZPN-ZTQUAGCESA-N 0 0 489.612 5.716 50 30 JKEARN CC(C)Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)n2)cc1 ZINC000019893982 555532027 /nfs/dbraw/zinc/53/20/27/555532027.db2.gz FOJPQXSUCRMSMS-UHFFFAOYSA-N 0 0 487.603 6.920 50 30 JKEARN N#Cc1c2nc3ccccc3n2c(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1-c1ccccc1 ZINC000019911724 555538077 /nfs/dbraw/zinc/53/80/77/555538077.db2.gz YWOHXLKQQYHUIZ-UHFFFAOYSA-N 0 0 477.999 6.002 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccccc1Br ZINC000013623672 555538177 /nfs/dbraw/zinc/53/81/77/555538177.db2.gz YMJOYMJZLLZFKT-FBHDLOMBSA-N 0 0 465.255 5.013 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000019912240 555538279 /nfs/dbraw/zinc/53/82/79/555538279.db2.gz UVUIBEKCRAZZJS-QHCPKHFHSA-N 0 0 450.491 5.022 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N3)CCCC2 ZINC000013628119 555539958 /nfs/dbraw/zinc/53/99/58/555539958.db2.gz CQKKSUNLMWOUOI-DYVFJYSZSA-N 0 0 461.469 5.201 50 30 JKEARN Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccc(COc6ccc(C#N)cc6)c5)nc34)c21 ZINC000013644026 555549294 /nfs/dbraw/zinc/54/92/94/555549294.db2.gz VHSNAXPUNYMJQO-UHFFFAOYSA-N 0 0 498.518 6.251 50 30 JKEARN CCn1ncc(-c2ccnc3c(C(=O)Nc4sc5c(c4C#N)CC[C@H](C(C)(C)C)C5)cnn32)c1C ZINC000013644717 555549949 /nfs/dbraw/zinc/54/99/49/555549949.db2.gz PHPFGAQHTKJYQE-INIZCTEOSA-N 0 0 487.633 5.258 50 30 JKEARN N#CC(=NNc1ccc(Br)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000013648362 555552553 /nfs/dbraw/zinc/55/25/53/555552553.db2.gz XSFQXTLSKNUAOE-IWIPYMOSSA-N 0 0 452.164 6.219 50 30 JKEARN CCc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 ZINC000013655348 555554873 /nfs/dbraw/zinc/55/48/73/555554873.db2.gz ONMIQAIHQJATFV-XKZIYDEJSA-N 0 0 485.355 5.395 50 30 JKEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2O/C1=C\c1cccc(Cl)c1 ZINC000013655593 555555003 /nfs/dbraw/zinc/55/50/03/555555003.db2.gz LPVIPYUZEHKTMB-JAIQZWGSSA-N 0 0 491.746 5.486 50 30 JKEARN O=C(COc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)OCc1ccccc1 ZINC000013656326 555555158 /nfs/dbraw/zinc/55/51/58/555555158.db2.gz WGNXNWITZAQSHV-UUYOSTAYSA-N 0 0 465.299 5.188 50 30 JKEARN Cc1cccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3c2N)c1C ZINC000019946714 555563416 /nfs/dbraw/zinc/56/34/16/555563416.db2.gz HIKQRAYTIYDZNP-UHFFFAOYSA-N 0 0 455.587 5.992 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CCN(Cc1ccccc1)C3 ZINC000019947584 555563813 /nfs/dbraw/zinc/56/38/13/555563813.db2.gz GKARKFNMWDPYHG-UHFFFAOYSA-N 0 0 499.665 5.321 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019972809 555574263 /nfs/dbraw/zinc/57/42/63/555574263.db2.gz MQXIUKWKGRQJLW-RUZDIDTESA-N 0 0 461.558 5.051 50 30 JKEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000013686493 555579924 /nfs/dbraw/zinc/57/99/24/555579924.db2.gz IXQGKYFEUXJKJH-XOFWUJAUSA-N 0 0 497.979 5.648 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCCC ZINC000013688446 555581640 /nfs/dbraw/zinc/58/16/40/555581640.db2.gz BXNPJEYMJGMKCE-GDLZYMKVSA-N 0 0 474.645 7.199 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[S@@](=O)Cc3ccccc3)n2)cc1 ZINC000009993046 555587538 /nfs/dbraw/zinc/58/75/38/555587538.db2.gz HKRUWCKPCYOERA-JGCGQSQUSA-N 0 0 454.620 6.594 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC[S@](=O)Cc1ccccc1 ZINC000009993028 555587615 /nfs/dbraw/zinc/58/76/15/555587615.db2.gz XOALZASRKGJAIR-JGCGQSQUSA-N 0 0 454.620 6.328 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC[S@@](=O)Cc1ccc(Cl)cc1 ZINC000009993036 555587675 /nfs/dbraw/zinc/58/76/75/555587675.db2.gz KRLSZNPJNWXLQF-XIFFEERXSA-N 0 0 489.065 6.982 50 30 JKEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000013692969 555587745 /nfs/dbraw/zinc/58/77/45/555587745.db2.gz KEONBQZTWZIZJX-JOCHJYFZSA-N 0 0 489.325 5.369 50 30 JKEARN CS[C@@H]1CCCC[C@@]1(O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000009993190 555588127 /nfs/dbraw/zinc/58/81/27/555588127.db2.gz JLLZEXXAUYILGH-XNMGPUDCSA-N 0 0 460.668 6.725 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@@H](O)CNc1ccc(Cl)cc1 ZINC000009993233 555588162 /nfs/dbraw/zinc/58/81/62/555588162.db2.gz KAOKRCORMQRHCQ-FQEVSTJZSA-N 0 0 478.042 6.567 50 30 JKEARN O=C1/C(=N\c2ccc(Br)cc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 ZINC000013712932 555590651 /nfs/dbraw/zinc/59/06/51/555590651.db2.gz OHBLQLHXBIDOJA-WCTVFOPTSA-N 0 0 488.429 5.829 50 30 JKEARN N#Cc1c(N)nc2c(sc3nc(-c4cccs4)cc(C(F)(F)F)c32)c1-c1ccccc1 ZINC000020027316 555603473 /nfs/dbraw/zinc/60/34/73/555603473.db2.gz AWRSRZPORJQAHX-UHFFFAOYSA-N 0 0 452.486 6.713 50 30 JKEARN C=CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020028461 555603781 /nfs/dbraw/zinc/60/37/81/555603781.db2.gz GVWJODGTEBQBGJ-UHFFFAOYSA-N 0 0 470.009 5.887 50 30 JKEARN N#CC(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)[C@@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O ZINC000013739188 555606336 /nfs/dbraw/zinc/60/63/36/555606336.db2.gz HOLORYGJWUYJIY-SMIHKQSGSA-N 0 0 493.544 5.674 50 30 JKEARN CCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000013748583 555607867 /nfs/dbraw/zinc/60/78/67/555607867.db2.gz IHNWQJJQGFUPHY-VBFAIDSNSA-N 0 0 490.423 5.101 50 30 JKEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000013749291 555608038 /nfs/dbraw/zinc/60/80/38/555608038.db2.gz DKCXDBVCCJEJLV-DKUDOZJNSA-N 0 0 483.616 5.009 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc(C)c1 ZINC000020034856 555609521 /nfs/dbraw/zinc/60/95/21/555609521.db2.gz OZFZITPVYKFMGN-UHFFFAOYSA-N 0 0 499.651 6.556 50 30 JKEARN CCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000013750868 555609528 /nfs/dbraw/zinc/60/95/28/555609528.db2.gz KKRIAXBMKIOCLP-NEGRWPSESA-N 0 0 478.387 5.231 50 30 JKEARN O=C1c2ccccc2C2=Nc3ccccc3S[C@@H](c3ccc(I)cc3)C12 ZINC000010059694 555610530 /nfs/dbraw/zinc/61/05/30/555610530.db2.gz YWXAKEPGQIILDC-QFIPXVFZSA-N 0 0 467.331 6.158 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3cc(C)c(Cl)cc3C(C)C)c2)cc1 ZINC000020035994 555610691 /nfs/dbraw/zinc/61/06/91/555610691.db2.gz NOARILFDCMLYTJ-WUXMJOGZSA-N 0 0 464.989 7.264 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc32)cc1OC ZINC000013756599 555610899 /nfs/dbraw/zinc/61/08/99/555610899.db2.gz PZMZOMINWKUOCU-LGJNPRDNSA-N 0 0 453.329 6.067 50 30 JKEARN O=C(C(=Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1ccccc1)c1ccccc1 ZINC000013766362 555613443 /nfs/dbraw/zinc/61/34/43/555613443.db2.gz HUDGZYVPSFQFIU-UHFFFAOYSA-N 0 0 457.323 6.858 50 30 JKEARN C(=N/OCc1nc2c3c(ncn2n1)Oc1c2ccccc2ccc1[C@H]3c1ccccc1)\c1ccccc1 ZINC000013770057 555614383 /nfs/dbraw/zinc/61/43/83/555614383.db2.gz ULCXVRGUOOBJPE-FFWFIYGGSA-N 0 0 483.531 6.114 50 30 JKEARN COc1ccc(NC(=O)c2ccc(N=NCc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1 ZINC000013785951 555618755 /nfs/dbraw/zinc/61/87/55/555618755.db2.gz NGUVTANWGZUPPV-WYMPLXKRSA-N 0 0 459.289 5.609 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC1=S ZINC000013799473 555620362 /nfs/dbraw/zinc/62/03/62/555620362.db2.gz NXHCUTXMKFHRSV-OQLLNIDSSA-N 0 0 451.323 5.005 50 30 JKEARN C=CCN1c2ccccc2[C@@]2(Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)C1=O ZINC000013799486 555620431 /nfs/dbraw/zinc/62/04/31/555620431.db2.gz AQCCSAAHTUIMHO-ZEQKJWHPSA-N 0 0 486.369 5.378 50 30 JKEARN Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4cc(C)cc(C)c4)NC3=O)o2)c(Br)c1 ZINC000013810268 555625504 /nfs/dbraw/zinc/62/55/04/555625504.db2.gz KROCTOVNHTWXIH-MTJSOVHGSA-N 0 0 467.388 6.526 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2c(-c3ccc(Cl)cc3Cl)nc3ccccn32)c(Cl)cc1Cl ZINC000020071781 555627835 /nfs/dbraw/zinc/62/78/35/555627835.db2.gz BMZIQSSMODXQJX-KIBLKLHPSA-N 0 0 480.138 7.274 50 30 JKEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N[C@H](C)Cc3ccccc3)Nc3ccccc3)C2=O)cc1 ZINC000020076618 555628417 /nfs/dbraw/zinc/62/84/17/555628417.db2.gz UBRNDKFXWOYZTA-NLFFAJNJSA-N 0 0 487.625 5.359 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(Cl)cc4)nn3[C@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000020089923 555631852 /nfs/dbraw/zinc/63/18/52/555631852.db2.gz XXAFCHDOHGPSNI-HXUWFJFHSA-N 0 0 467.938 5.154 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4cccc(Cl)c4)nn3[C@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000020089927 555631854 /nfs/dbraw/zinc/63/18/54/555631854.db2.gz KFHNDYOSRZFTSQ-HXUWFJFHSA-N 0 0 467.938 5.154 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(Cl)cc4)nn3[C@H](c3cccc(Cl)c3)C12 ZINC000020090827 555631867 /nfs/dbraw/zinc/63/18/67/555631867.db2.gz CNCHPMZWHIPRJN-HXUWFJFHSA-N 0 0 457.386 5.899 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(Cl)cc4)nn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000020089859 555631909 /nfs/dbraw/zinc/63/19/09/555631909.db2.gz IKXBOQCBEVFPAZ-HXUWFJFHSA-N 0 0 467.938 5.154 50 30 JKEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1csc(-c2ccccc2)n1 ZINC000013845693 555633961 /nfs/dbraw/zinc/63/39/61/555633961.db2.gz MWPYPWNWMURJDA-UHFFFAOYSA-N 0 0 450.589 5.468 50 30 JKEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013880416 555639103 /nfs/dbraw/zinc/63/91/03/555639103.db2.gz WZHZCBATQGWVQQ-WQRHYEAKSA-N 0 0 454.309 5.926 50 30 JKEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCc4ccccc4)c(Br)c3)S2)cc1 ZINC000013880949 555639295 /nfs/dbraw/zinc/63/92/95/555639295.db2.gz YDCLBCLEJJMKGN-HYARGMPZSA-N 0 0 495.398 5.928 50 30 JKEARN O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1ccccc1OCc1cccc2ccccc21 ZINC000013880845 555639429 /nfs/dbraw/zinc/63/94/29/555639429.db2.gz TWQGALZCZXLNMH-PCLIKHOPSA-N 0 0 454.526 6.450 50 30 JKEARN CCOc1ccccc1/C=C1/S/C(=N\c2ccc(OC)cc2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000013881049 555639573 /nfs/dbraw/zinc/63/95/73/555639573.db2.gz ANRDFHZMGCEXKX-NWNLVCTKSA-N 0 0 497.620 6.422 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000013881064 555639586 /nfs/dbraw/zinc/63/95/86/555639586.db2.gz OKCGLEBIWPWVEF-GIJQJNRQSA-N 0 0 497.197 6.004 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccccc1 ZINC000013881095 555639653 /nfs/dbraw/zinc/63/96/53/555639653.db2.gz RUDOPMKXIKTSPM-PCLIKHOPSA-N 0 0 458.583 6.173 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 ZINC000013881895 555640165 /nfs/dbraw/zinc/64/01/65/555640165.db2.gz QJZSMPSCJQEEPA-DEOSSOPVSA-N 0 0 486.033 6.066 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCC)cc1 ZINC000013882099 555640184 /nfs/dbraw/zinc/64/01/84/555640184.db2.gz TYQZQOOJDJNSSL-GDLZYMKVSA-N 0 0 474.645 7.199 50 30 JKEARN C=CCN1C(=O)S/C(=C\c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O ZINC000013881582 555640202 /nfs/dbraw/zinc/64/02/02/555640202.db2.gz PTMLITCPPZPXML-MTJSOVHGSA-N 0 0 457.382 6.527 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)SC1=S ZINC000013893166 555641233 /nfs/dbraw/zinc/64/12/33/555641233.db2.gz DIDBJUMGZARIHY-WOJGMQOQSA-N 0 0 494.407 5.563 50 30 JKEARN COc1ccccc1OCCCOc1ccc(Cl)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000013893616 555641544 /nfs/dbraw/zinc/64/15/44/555641544.db2.gz ITVHSHDQSIRUPB-WGOQTCKBSA-N 0 0 467.978 6.252 50 30 JKEARN COc1ccccc1OCCOc1c(Cl)cc(/C=N/NC(=S)Nc2ccccc2)cc1OC ZINC000013893731 555641554 /nfs/dbraw/zinc/64/15/54/555641554.db2.gz CGKUKGKLTBEZTH-WGOQTCKBSA-N 0 0 485.993 5.136 50 30 JKEARN CCCCN(/C=N/c1oc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1C#N)CCCC ZINC000013897115 555644230 /nfs/dbraw/zinc/64/42/30/555644230.db2.gz ZXBXJXGHXVVZNS-TWKHWXDSSA-N 0 0 459.590 7.064 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3cccc4ccccc43)NC2=O)cc(Br)c1O ZINC000013915025 555646715 /nfs/dbraw/zinc/64/67/15/555646715.db2.gz UWJCTPGGTDSRCA-WOJGMQOQSA-N 0 0 455.333 5.208 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1cc(C)ccn1 ZINC000013939750 555649602 /nfs/dbraw/zinc/64/96/02/555649602.db2.gz CKMRVKNPWCFQLU-OLCXPRTASA-N 0 0 468.582 6.195 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)SC1=S ZINC000013940041 555649974 /nfs/dbraw/zinc/64/99/74/555649974.db2.gz MTTBOIQOTDJUEM-PDGQHHTCSA-N 0 0 476.417 5.424 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCCOc2ccc(Cl)c(C)c2)SC1=S ZINC000013941900 555652660 /nfs/dbraw/zinc/65/26/60/555652660.db2.gz OALCMTOITRPCRY-MOSHPQCFSA-N 0 0 490.990 5.402 50 30 JKEARN CN1C/C(=C\c2ccc(Br)s2)C(=O)/C(=C\c2ccc(Br)s2)C1 ZINC000020115367 555653101 /nfs/dbraw/zinc/65/31/01/555653101.db2.gz FLGBRDBTESGZJW-NAKBGQTNSA-N 0 0 459.228 5.316 50 30 JKEARN CN1C/C(=C\c2ccc(F)c(Br)c2)C(=O)/C(=C/c2ccc(F)c(Br)c2)C1 ZINC000020115421 555653336 /nfs/dbraw/zinc/65/33/36/555653336.db2.gz FJOVWESZRXVMNE-MKFXEVHTSA-N 0 0 483.150 5.471 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(Br)cc1C=C1SC(=S)NC1=O ZINC000013942253 555653373 /nfs/dbraw/zinc/65/33/73/555653373.db2.gz PCYOLLJKSFURAD-UYRXBGFRSA-N 0 0 476.417 5.124 50 30 JKEARN C=CCc1ccc(OCCOc2c(Cl)cc(Cl)cc2C=C2SC(=S)NC2=O)c(OC)c1 ZINC000013943925 555655309 /nfs/dbraw/zinc/65/53/09/555655309.db2.gz ANDLTZBVYSWODD-ODLFYWEKSA-N 0 0 496.437 5.677 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 ZINC000020123554 555655410 /nfs/dbraw/zinc/65/54/10/555655410.db2.gz VEYWYMIQPRTCHT-UHFFFAOYSA-N 0 0 498.000 5.117 50 30 JKEARN Cc1cccc(CSc2nc3n(n2)[C@@H](c2ccc(Br)cc2)C2C(=O)CCCC2=N3)c1 ZINC000020134235 555658733 /nfs/dbraw/zinc/65/87/33/555658733.db2.gz ISHFIPGCEWBWHX-NRFANRHFSA-N 0 0 481.419 5.663 50 30 JKEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3ccc(F)cc3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000020134296 555658800 /nfs/dbraw/zinc/65/88/00/555658800.db2.gz ZKQIYWQZPHSSRM-OAQYLSRUSA-N 0 0 491.588 5.411 50 30 JKEARN N=C(NOC(=O)CCCOc1ccc(-c2ccccc2)cc1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000013957926 555661781 /nfs/dbraw/zinc/66/17/81/555661781.db2.gz TYDGPMTVDYRNAF-UHFFFAOYSA-N 0 0 495.535 5.952 50 30 JKEARN CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1 ZINC000013961086 555665495 /nfs/dbraw/zinc/66/54/95/555665495.db2.gz IEMCVBVEJWTGPW-FOKLQQMPSA-N 0 0 485.354 5.925 50 30 JKEARN CCN(CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(C)cc4)NC3=O)c2C)cc1 ZINC000014008680 555668888 /nfs/dbraw/zinc/66/88/88/555668888.db2.gz FNYLZLGTXHFRIC-KOEQRZSOSA-N 0 0 458.631 6.140 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000014008660 555669002 /nfs/dbraw/zinc/66/90/02/555669002.db2.gz WEZNILCWRYXIQV-YDZHTSKRSA-N 0 0 472.639 6.106 50 30 JKEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1ccccc1OCc1ccc(Cl)cc1 ZINC000014010271 555669948 /nfs/dbraw/zinc/66/99/48/555669948.db2.gz IFZHKCMJPVHEKF-BKUYFWCQSA-N 0 0 455.366 6.464 50 30 JKEARN C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCc1csc(-c2ccccc2)n1 ZINC000020161330 555677422 /nfs/dbraw/zinc/67/74/22/555677422.db2.gz GTENQQZWFAFJDW-UHFFFAOYSA-N 0 0 462.688 6.639 50 30 JKEARN C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Br)cc1 ZINC000020161318 555677426 /nfs/dbraw/zinc/67/74/26/555677426.db2.gz XRCSOXWBEGRFFW-UHFFFAOYSA-N 0 0 454.315 6.205 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000014068996 555677723 /nfs/dbraw/zinc/67/77/23/555677723.db2.gz WSCQTYAOKOMCEY-CLOONOSVSA-N 0 0 498.608 5.763 50 30 JKEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 ZINC000014074902 555679579 /nfs/dbraw/zinc/67/95/79/555679579.db2.gz GGHVPUAFRVRPGO-UHFFFAOYSA-N 0 0 497.432 6.928 50 30 JKEARN COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1 ZINC000014074904 555679590 /nfs/dbraw/zinc/67/95/90/555679590.db2.gz AKISWUGQRKCZJY-MHZLTWQESA-N 0 0 488.607 5.728 50 30 JKEARN Cc1ccc(C)c(N2CCN(C3=C(c4ccc(C(F)(F)F)cc4)C(=O)c4ccccc43)CC2)c1 ZINC000020178387 555684044 /nfs/dbraw/zinc/68/40/44/555684044.db2.gz SUWHMJUESCMJOE-UHFFFAOYSA-N 0 0 462.515 6.209 50 30 JKEARN CCOc1cc(C#N)cc(Br)c1OCc1nnc(-c2ccc(Br)cc2)o1 ZINC000014112325 555691003 /nfs/dbraw/zinc/69/10/03/555691003.db2.gz USDQIFOZBNZKFZ-UHFFFAOYSA-N 0 0 479.128 5.111 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc32)c1C#N ZINC000020191320 555692379 /nfs/dbraw/zinc/69/23/79/555692379.db2.gz QTIAJLABZCEOTH-UHFFFAOYSA-N 0 0 455.539 5.729 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccccc2Cl)c(CC)s1 ZINC000020191218 555692431 /nfs/dbraw/zinc/69/24/31/555692431.db2.gz GIFQHYUVBWVJDW-RUZDIDTESA-N 0 0 486.033 6.074 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2F)c1 ZINC000014122224 555695086 /nfs/dbraw/zinc/69/50/86/555695086.db2.gz OYYWOKMGGDQUKR-UHFFFAOYSA-N 0 0 489.366 5.222 50 30 JKEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)n1 ZINC000010399487 555705329 /nfs/dbraw/zinc/70/53/29/555705329.db2.gz BCLSJCYBILUYFJ-NRFANRHFSA-N 0 0 479.524 5.047 50 30 JKEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)n1 ZINC000010399486 555705456 /nfs/dbraw/zinc/70/54/56/555705456.db2.gz BCLSJCYBILUYFJ-OAQYLSRUSA-N 0 0 479.524 5.047 50 30 JKEARN N#Cc1ccsc1NC(=O)COC(=O)Cc1csc(-c2cccc(Oc3ccccc3)c2)n1 ZINC000010418867 555706265 /nfs/dbraw/zinc/70/62/65/555706265.db2.gz UZBOFSZKOWRUOQ-UHFFFAOYSA-N 0 0 475.551 5.260 50 30 JKEARN Cc1cccc(/N=C/[C@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c2cccc(C)c2C)c1C ZINC000020213699 555707984 /nfs/dbraw/zinc/70/79/84/555707984.db2.gz GHQLUYBLHIMVDW-SIJOXOPISA-N 0 0 467.396 6.792 50 30 JKEARN Cc1cccc(/N=C/[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c2cccc(C)c2C)c1C ZINC000020213695 555708027 /nfs/dbraw/zinc/70/80/27/555708027.db2.gz GHQLUYBLHIMVDW-GCKFMUFSSA-N 0 0 467.396 6.792 50 30 JKEARN CCOc1ccc(/N=C/[C@@H]2[C@H](Oc3ccc(Cl)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000020213671 555708045 /nfs/dbraw/zinc/70/80/45/555708045.db2.gz VCPREKLMIRNCAD-KOKHMRAOSA-N 0 0 464.949 5.703 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1[C@H](C)Oc1cccc(C)c1 ZINC000020214257 555709325 /nfs/dbraw/zinc/70/93/25/555709325.db2.gz ZGWQSOSSHLATEE-KRWDZBQOSA-N 0 0 495.674 5.679 50 30 JKEARN O=[N+]([O-])c1cccc(/N=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(F)cc2)c1 ZINC000020224119 555718006 /nfs/dbraw/zinc/71/80/06/555718006.db2.gz MBLBFEXMXJHYRA-KSEXSDGBSA-N 0 0 469.277 5.559 50 30 JKEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2cc(Cl)ccc2OC)CC1 ZINC000020230500 555721133 /nfs/dbraw/zinc/72/11/33/555721133.db2.gz KKDPBEJXFBUSFY-UHFFFAOYSA-N 0 0 474.008 5.214 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc3ccccc32)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000020322540 555771066 /nfs/dbraw/zinc/77/10/66/555771066.db2.gz WULMMTRKDDXFQQ-PIIWDFAUSA-N 0 0 467.565 6.280 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2 ZINC000020322825 555771089 /nfs/dbraw/zinc/77/10/89/555771089.db2.gz FIRGYOSBDYNSBK-ZTOMLWHTSA-N 0 0 497.566 5.939 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2cccs2)cc1 ZINC000020322888 555771453 /nfs/dbraw/zinc/77/14/53/555771453.db2.gz BKLBOQKPGQUKTD-DWXRJYCRSA-N 0 0 475.566 5.455 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000020324473 555772251 /nfs/dbraw/zinc/77/22/51/555772251.db2.gz GDILGTLATOCCCK-FXABVQRQSA-N 0 0 495.978 5.563 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1[C@H](C)Oc1cc(C)cc(C)c1 ZINC000020345434 555779241 /nfs/dbraw/zinc/77/92/41/555779241.db2.gz MAMMLMMZLZRYCG-INIZCTEOSA-N 0 0 457.987 5.000 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000020351788 555780311 /nfs/dbraw/zinc/78/03/11/555780311.db2.gz ABIAONRBDLIDLI-UEVCKROQSA-N 0 0 493.625 5.242 50 30 JKEARN COc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000014358689 555797709 /nfs/dbraw/zinc/79/77/09/555797709.db2.gz MWGHHFWRJSMOHR-IBGZPJMESA-N 0 0 490.581 5.016 50 30 JKEARN Cc1ccc(-n2c(SC/C(=N/c3ccccc3)Nc3ccccc3)nnc2-c2ccccc2)cc1C ZINC000014360010 555798733 /nfs/dbraw/zinc/79/87/33/555798733.db2.gz ASGKNNLKZLTPME-UHFFFAOYSA-N 0 0 489.648 7.486 50 30 JKEARN Cc1cccc(-c2cc(/C=C/c3ccccc3C(F)(F)F)c(C#N)c3nc4ccccc4n32)c1 ZINC000014361335 555799589 /nfs/dbraw/zinc/79/95/89/555799589.db2.gz PHQSKGSWSCHGGS-BUHFOSPRSA-N 0 0 453.467 7.524 50 30 JKEARN COc1ccc(C(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)cc1 ZINC000011691440 555800370 /nfs/dbraw/zinc/80/03/70/555800370.db2.gz UHWGMCITDOZXJO-UHFFFAOYSA-N 0 0 462.474 5.248 50 30 JKEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1)CCN(Cc1ccccc1)C2 ZINC000020533265 555804625 /nfs/dbraw/zinc/80/46/25/555804625.db2.gz PIGSFPWJEFNXIR-UHFFFAOYSA-N 0 0 483.424 5.549 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2F)c1 ZINC000014494494 555815213 /nfs/dbraw/zinc/81/52/13/555815213.db2.gz ZQRMOFHYYKKQST-UHFFFAOYSA-N 0 0 474.941 5.121 50 30 JKEARN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(C(=O)OC)n2CCOC ZINC000014541457 555832009 /nfs/dbraw/zinc/83/20/09/555832009.db2.gz MCUREAARHYCMII-HXUWFJFHSA-N 0 0 492.620 5.197 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccc(C#N)cc1 ZINC000011859618 555839214 /nfs/dbraw/zinc/83/92/14/555839214.db2.gz CXHPJFAISUOYFY-VWLOTQADSA-N 0 0 492.608 5.678 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3N[C@H](c3ccccc3)C[C@H]4C(F)(F)F)sc2C1 ZINC000020601907 555842124 /nfs/dbraw/zinc/84/21/24/555842124.db2.gz YEEVSZGFDDBJKC-MJWYBRSISA-N 0 0 485.535 5.854 50 30 JKEARN N#Cc1c(N)nc2c(c1-c1cc(Br)ccc1OCc1ccc(Cl)cc1)CCCCC2 ZINC000020602296 555843112 /nfs/dbraw/zinc/84/31/12/555843112.db2.gz WVLVTEVQDFBGND-UHFFFAOYSA-N 0 0 482.809 6.466 50 30 JKEARN COc1cccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c1 ZINC000021946942 555857604 /nfs/dbraw/zinc/85/76/04/555857604.db2.gz ZTNSWQZMWRWBBY-WYXXNOKNSA-N 0 0 489.619 6.008 50 30 JKEARN COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)Nc2ccccc2)c1C#N ZINC000015239952 555890368 /nfs/dbraw/zinc/89/03/68/555890368.db2.gz QQUWEVFSZFVXFF-UHFFFAOYSA-N 0 0 451.551 6.027 50 30 JKEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)CCC2 ZINC000015481553 555910749 /nfs/dbraw/zinc/91/07/49/555910749.db2.gz ZKWYPOWLGXEDLN-UHFFFAOYSA-N 0 0 486.475 5.061 50 30 JKEARN N#Cc1cccc(CSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)c1 ZINC000012136670 555913724 /nfs/dbraw/zinc/91/37/24/555913724.db2.gz MIOAOWYZKPGOJT-UHFFFAOYSA-N 0 0 457.525 5.436 50 30 JKEARN CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000012140065 555916736 /nfs/dbraw/zinc/91/67/36/555916736.db2.gz UFEIMJJINPTKGA-UHFFFAOYSA-N 0 0 473.664 5.342 50 30 JKEARN N#Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000022350686 555923803 /nfs/dbraw/zinc/92/38/03/555923803.db2.gz KZAQQVQZSPDFSV-UHFFFAOYSA-N 0 0 454.857 5.215 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000012273709 555947786 /nfs/dbraw/zinc/94/77/86/555947786.db2.gz ZWFHMIFWTRVEQY-ZEQKJWHPSA-N 0 0 457.486 5.411 50 30 JKEARN O=C1C(=NN=c2[nH]c3ccccc3s2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000012275706 555948772 /nfs/dbraw/zinc/94/87/72/555948772.db2.gz NOQXFOXNYJAOFY-SLMZUGIISA-N 0 0 480.578 5.639 50 30 JKEARN N#Cc1cn(-c2ccccc2)nc1[C@@H]1[C@@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1 ZINC000012340681 555953559 /nfs/dbraw/zinc/95/35/59/555953559.db2.gz HFKLDLRVXQVOMM-IZEXYCQBSA-N 0 0 465.560 6.493 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nsc1SCC(=O)c1ccc(Cl)cc1 ZINC000012340804 555953602 /nfs/dbraw/zinc/95/36/02/555953602.db2.gz LHIMFAQHCCIGMA-UHFFFAOYSA-N 0 0 479.435 6.272 50 30 JKEARN O=C1/C(=N\c2ccc3ccccc3c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000022918501 555972411 /nfs/dbraw/zinc/97/24/11/555972411.db2.gz NSCRNYQMQFIWSZ-YCNYHXFESA-N 0 0 460.581 5.083 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C1CCCC3=O)CCCCC2 ZINC000012428488 555979872 /nfs/dbraw/zinc/97/98/72/555979872.db2.gz IRRYBBZTZWNSRV-KRWDZBQOSA-N 0 0 485.436 6.723 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C1CCCC3=O)CCCCC2 ZINC000012428489 555979950 /nfs/dbraw/zinc/97/99/50/555979950.db2.gz IRRYBBZTZWNSRV-QGZVFWFLSA-N 0 0 485.436 6.723 50 30 JKEARN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CC[C@@]1(Cc2ccc(SC)cc2)CCC(=O)N1 ZINC000012450512 555980824 /nfs/dbraw/zinc/98/08/24/555980824.db2.gz JOTLPTSDXREQKQ-VMODYCNZSA-N 0 0 452.664 5.448 50 30 JKEARN Cc1ccc(N2C(=O)C3(CCCCC3)[C@H](N3CCN(C)CC3)/C2=N/c2c(C)cc(C)cc2C)cc1 ZINC000022937252 555990110 /nfs/dbraw/zinc/99/01/10/555990110.db2.gz KVYSPCBCBJHIHJ-DCLFWYDYSA-N 0 0 472.677 5.564 50 30 JKEARN Cc1nnc(Sc2nnc(-c3c[nH]c4ccccc43)n2-c2ccc(Cl)cc2)c(C#N)c1C ZINC000012528474 555996922 /nfs/dbraw/zinc/99/69/22/555996922.db2.gz FQSACFCDPXAYRI-UHFFFAOYSA-N 0 0 457.950 5.499 50 30 JKEARN COc1cc([C@H]2c3c(C)nn(-c4cccc(Cl)c4)c3NC3=C2C(=O)CCC3)ccc1OC(F)F ZINC000012530996 556000909 /nfs/dbraw/zinc/00/09/09/556000909.db2.gz WJYHKBPRGPBNCL-QFIPXVFZSA-N 0 0 485.918 6.009 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCCC[C@H]1C ZINC000012537812 556010843 /nfs/dbraw/zinc/01/08/43/556010843.db2.gz YVZTUYWQGFXSDM-HXUWFJFHSA-N 0 0 462.619 5.203 50 30 JKEARN CN(/N=C\c1ccccc1Cl)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000023115463 556011929 /nfs/dbraw/zinc/01/19/29/556011929.db2.gz YXVMVNUPVZJREO-YUMHPJSZSA-N 0 0 477.793 6.697 50 30 JKEARN Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N[C@@](C)(C#N)C(C)C ZINC000012542472 556017786 /nfs/dbraw/zinc/01/77/86/556017786.db2.gz QGJQXJYCNFWROC-DEOSSOPVSA-N 0 0 453.011 5.648 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCCC1)[C@@H]2c1ccco1 ZINC000015867221 556044022 /nfs/dbraw/zinc/04/40/22/556044022.db2.gz UIKHNAGQUHFYFJ-HHHXNRCGSA-N 0 0 461.606 5.735 50 30 JKEARN N#CCCCN1CCN(C(=O)c2ccc(-c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)cc2)CC1 ZINC000023336810 556046796 /nfs/dbraw/zinc/04/67/96/556046796.db2.gz XPFUCEYEJOMSPN-UHFFFAOYSA-N 0 0 468.388 5.112 50 30 JKEARN O=C(/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1nc2ccccc2s1)c1ccccc1 ZINC000012558311 556047591 /nfs/dbraw/zinc/04/75/91/556047591.db2.gz XEXCLTOXHGWGQG-QOMWVZHYSA-N 0 0 483.596 7.573 50 30 JKEARN O=C(/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2[nH]1)c1ccccc1 ZINC000012559586 556050339 /nfs/dbraw/zinc/05/03/39/556050339.db2.gz WDRSPNUYCOMWAA-NKFKGCMQSA-N 0 0 472.573 6.901 50 30 JKEARN O=S(=O)(N=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1)c1ccc(F)cc1 ZINC000012560923 556053346 /nfs/dbraw/zinc/05/33/46/556053346.db2.gz GOLGYKZFYIIRNF-UHFFFAOYSA-N 0 0 460.530 5.652 50 30 JKEARN N#CCc1ccc(NC(=O)N2CCN([C@H](c3ccccc3)c3ccc(Br)cc3)CC2)cc1 ZINC000023429129 556055031 /nfs/dbraw/zinc/05/50/31/556055031.db2.gz RTKDCDNHDOHQAL-RUZDIDTESA-N 0 0 489.417 5.454 50 30 JKEARN CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023431892 556056216 /nfs/dbraw/zinc/05/62/16/556056216.db2.gz FNXCNSGCGIJUPI-DXMJYPBGSA-N 0 0 488.653 6.030 50 30 JKEARN Cc1ccc(NC(=O)Nc2ccccc2C#N)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 ZINC000012564102 556059365 /nfs/dbraw/zinc/05/93/65/556059365.db2.gz CZUMJBUMSMQWNR-UHFFFAOYSA-N 0 0 488.541 5.626 50 30 JKEARN CSc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(SC)cc3)C2=O)cc1 ZINC000012564519 556060358 /nfs/dbraw/zinc/06/03/58/556060358.db2.gz HEMLPQSISDTXTJ-MUPYBJATSA-N 0 0 457.664 6.682 50 30 JKEARN COc1cccc(NC(=O)C(C#N)(Cc2c(F)cccc2Cl)Cc2c(F)cccc2Cl)c1 ZINC000012565335 556062091 /nfs/dbraw/zinc/06/20/91/556062091.db2.gz QJDVTBVPNKSUEZ-UHFFFAOYSA-N 0 0 475.322 6.214 50 30 JKEARN O=C(c1cc(C(F)(F)F)ccc1F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000023451426 556066013 /nfs/dbraw/zinc/06/60/13/556066013.db2.gz HMGFKUVNJUPNGS-UHFFFAOYSA-N 0 0 498.402 5.283 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3n1-c1ccccc1)CCCCC2 ZINC000015913631 556066122 /nfs/dbraw/zinc/06/61/22/556066122.db2.gz RDMPQXJYFWWOIH-UHFFFAOYSA-N 0 0 458.612 5.958 50 30 JKEARN N#Cc1cccc(CSc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2C2CCCC2)c1 ZINC000023451746 556066232 /nfs/dbraw/zinc/06/62/32/556066232.db2.gz MYEREMIEDRKFHM-UHFFFAOYSA-N 0 0 466.632 5.100 50 30 JKEARN CCCCN(C)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1C#N)n2C1CCCC1 ZINC000023454393 556067468 /nfs/dbraw/zinc/06/74/68/556067468.db2.gz OIXJLNZZLNJXIY-UHFFFAOYSA-N 0 0 482.675 5.736 50 30 JKEARN CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023455337 556068313 /nfs/dbraw/zinc/06/83/13/556068313.db2.gz XDSGKQUHCXTEGV-CLYVBNDRSA-N 0 0 474.582 5.281 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(-c2ccccc2)cc1 ZINC000012568208 556068374 /nfs/dbraw/zinc/06/83/74/556068374.db2.gz GJULOPADVUWXCW-UHFFFAOYSA-N 0 0 464.546 6.172 50 30 JKEARN C=CCn1c(SCC(=O)N[C@H](c2cccs2)c2ccccc2)nnc1-c1ccoc1C ZINC000012568540 556069340 /nfs/dbraw/zinc/06/93/40/556069340.db2.gz XEWBFWQGJJXLDC-NRFANRHFSA-N 0 0 450.589 5.092 50 30 JKEARN CCOC(=O)c1c(NC(=O)[C@H](CC)c2ccccc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023458097 556070349 /nfs/dbraw/zinc/07/03/49/556070349.db2.gz LDCGHCXTKUYNQL-PIKZIKFNSA-N 0 0 472.610 6.007 50 30 JKEARN Cc1ccc(CNC(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)o1 ZINC000023459409 556070904 /nfs/dbraw/zinc/07/09/04/556070904.db2.gz DJPVUZVLSUNPJE-UHFFFAOYSA-N 0 0 451.570 5.978 50 30 JKEARN Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000015932164 556071091 /nfs/dbraw/zinc/07/10/91/556071091.db2.gz VZBDZRSOKCCNIY-MTJSOVHGSA-N 0 0 470.425 6.909 50 30 JKEARN C[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccccc2C#N)n3C2CCCC2)C1 ZINC000023460464 556071748 /nfs/dbraw/zinc/07/17/48/556071748.db2.gz ZJFXBFPIOGPGKE-IBGZPJMESA-N 0 0 494.686 5.736 50 30 JKEARN N#CCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)c1ccccc1F ZINC000012577302 556076377 /nfs/dbraw/zinc/07/63/77/556076377.db2.gz UVCOAMXWQCOTKO-UHFFFAOYSA-N 0 0 484.984 5.343 50 30 JKEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1cc(=O)n2c(C)csc2n1 ZINC000023866549 556094985 /nfs/dbraw/zinc/09/49/85/556094985.db2.gz QDDVCDTYMBNOJG-UHFFFAOYSA-N 0 0 481.647 5.011 50 30 JKEARN CC(C)c1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000012650275 556098069 /nfs/dbraw/zinc/09/80/69/556098069.db2.gz WICBMZMHDMTQIZ-UHFFFAOYSA-N 0 0 463.606 7.141 50 30 JKEARN O=C1/C(=C/c2ccccc2)CC[C@]12CC1=C(O[C@H]2c2ccccc2)[C@@H](C2=CCCCC2)CCC1 ZINC000012653783 556098724 /nfs/dbraw/zinc/09/87/24/556098724.db2.gz CEWFKTJMXFUPQH-WODKMIPPSA-N 0 0 450.622 8.136 50 30 biogenic JKEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(Oc3ccc(Cl)cc3)c2)NC(=O)N1 ZINC000012656481 556099350 /nfs/dbraw/zinc/09/93/50/556099350.db2.gz DQPUXHARTGJLLX-QFIPXVFZSA-N 0 0 453.325 6.297 50 30 JKEARN CCCC[C@@H](CC)Cn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012760677 556109308 /nfs/dbraw/zinc/10/93/08/556109308.db2.gz ZPKDUIKXEJGTLP-QGZVFWFLSA-N 0 0 470.533 5.833 50 30 JKEARN C=CCn1c(SCC(=O)N[C@@H](c2cccs2)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000012766680 556109738 /nfs/dbraw/zinc/10/97/38/556109738.db2.gz IQTHKAHZISKLFZ-OAQYLSRUSA-N 0 0 481.668 5.320 50 30 JKEARN C=CCN(Cc1ccc(Br)s1)Cc1nnc(-c2c(C)onc2-c2ccccc2)o1 ZINC000023983215 556111092 /nfs/dbraw/zinc/11/10/92/556111092.db2.gz UEDNITLRHYINBL-UHFFFAOYSA-N 0 0 471.380 5.712 50 30 JKEARN C=CCn1c(COc2cccc(C)c2)nnc1SCc1csc(-c2ccc(Cl)cc2)n1 ZINC000023983248 556111112 /nfs/dbraw/zinc/11/11/12/556111112.db2.gz PLVUWSBWRYUCLI-UHFFFAOYSA-N 0 0 469.035 6.421 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2ccccc2OCC)c2ccccc2)nnc1-c1ccoc1C ZINC000012776526 556111217 /nfs/dbraw/zinc/11/12/17/556111217.db2.gz BDZKTHFOFZQVFX-HSZRJFAPSA-N 0 0 474.586 5.903 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000023983538 556111419 /nfs/dbraw/zinc/11/14/19/556111419.db2.gz NPDGTLSRSXHCNP-UHFFFAOYSA-N 0 0 470.623 5.277 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)nnc1C1CCCCC1 ZINC000012800452 556114276 /nfs/dbraw/zinc/11/42/76/556114276.db2.gz LUURDGHJOCWVDP-KRWDZBQOSA-N 0 0 454.640 5.860 50 30 JKEARN COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)c1cccc(NC(C)=O)c1 ZINC000012801025 556114315 /nfs/dbraw/zinc/11/43/15/556114315.db2.gz QKYAQYDZCATXMU-FOCLMDBBSA-N 0 0 451.526 5.462 50 30 JKEARN C=CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1ccc(Cl)cc1 ZINC000012803106 556114537 /nfs/dbraw/zinc/11/45/37/556114537.db2.gz RGGHSGUYEUDWLV-QHCPKHFHSA-N 0 0 499.036 5.161 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nnc1C1CCCCC1 ZINC000012823612 556115871 /nfs/dbraw/zinc/11/58/71/556115871.db2.gz WQZPAOQBPAODGX-UHFFFAOYSA-N 0 0 462.623 5.306 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000012860466 556119265 /nfs/dbraw/zinc/11/92/65/556119265.db2.gz RIRPMPUOFDOBQH-QGZVFWFLSA-N 0 0 466.607 5.922 50 30 JKEARN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2C1 ZINC000012872023 556121174 /nfs/dbraw/zinc/12/11/74/556121174.db2.gz LHVOTBCQBLBMAB-DVEJKXESSA-N 0 0 482.705 6.709 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000012876311 556122162 /nfs/dbraw/zinc/12/21/62/556122162.db2.gz XYULXMLIRWBOTK-LOIMZNBESA-N 0 0 497.764 8.037 50 30 biogenic JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2/N=C/c1cc(Br)ccc1O ZINC000012878284 556122483 /nfs/dbraw/zinc/12/24/83/556122483.db2.gz HRXCHYCHNSDAKH-PFPBRMBRSA-N 0 0 458.484 7.375 50 30 biogenic JKEARN C[C@@H](Sc1nnc(Cc2cccc3ccccc32)n1C1CCCCC1)C(=O)Nc1cccc(C#N)c1 ZINC000016043962 556123659 /nfs/dbraw/zinc/12/36/59/556123659.db2.gz HVOVLWNJDTYYJZ-HXUWFJFHSA-N 0 0 495.652 6.518 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 ZINC000016044006 556123801 /nfs/dbraw/zinc/12/38/01/556123801.db2.gz OEMPTZRCELRMOR-LJAQVGFWSA-N 0 0 497.547 6.813 50 30 JKEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1 ZINC000012893817 556125011 /nfs/dbraw/zinc/12/50/11/556125011.db2.gz GQRWEINVOKWYOX-GOSISDBHSA-N 0 0 458.558 5.218 50 30 biogenic JKEARN O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)C=C1c3cc4c(cc3CCN12)OCO4 ZINC000012889963 556125041 /nfs/dbraw/zinc/12/50/41/556125041.db2.gz FKIJDJVKIKBFEB-GOSISDBHSA-N 0 0 450.332 5.181 50 30 biogenic JKEARN CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1C ZINC000012903290 556125963 /nfs/dbraw/zinc/12/59/63/556125963.db2.gz KZYNHTUZZQJUFM-NSHDSACASA-N 0 0 471.888 5.230 50 30 JKEARN C=CCSc1nnc(NC(=O)CCn2nc(-c3ccc(Cl)cc3)n(CCCC)c2=S)s1 ZINC000012904786 556126209 /nfs/dbraw/zinc/12/62/09/556126209.db2.gz DVLAWEIIGSMVBW-UHFFFAOYSA-N 0 0 495.099 5.693 50 30 JKEARN C[C@@H](Sc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)C(=O)Nc1ccc(C#N)cc1 ZINC000012909569 556128678 /nfs/dbraw/zinc/12/86/78/556128678.db2.gz UCIONBXMYQXQIF-SNVBAGLBSA-N 0 0 467.428 5.961 50 30 JKEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012939420 556153369 /nfs/dbraw/zinc/15/33/69/556153369.db2.gz ZNKXITLBFZFQFM-UHFFFAOYSA-N 0 0 494.661 5.197 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)c(C)c1 ZINC000016713606 556154347 /nfs/dbraw/zinc/15/43/47/556154347.db2.gz ZYVVYAPJKDSTRA-UZXDDYOISA-N 0 0 489.666 6.412 50 30 JKEARN CN1CCN(c2nc(SCc3cccc(C(F)(F)F)c3)nc(-c3ccccc3)c2C#N)CC1 ZINC000012950008 556159614 /nfs/dbraw/zinc/15/96/14/556159614.db2.gz HNEVTSBPBNCWIZ-UHFFFAOYSA-N 0 0 469.536 5.078 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000012951675 556160463 /nfs/dbraw/zinc/16/04/63/556160463.db2.gz ICSWZTZNFSNFLQ-PUMJACMASA-N 0 0 484.335 6.096 50 30 JKEARN COc1ccc(OC)c(-c2cc(C(F)(F)F)c(C#N)c(SCc3nc4ccccc4[nH]3)n2)c1 ZINC000012951639 556160484 /nfs/dbraw/zinc/16/04/84/556160484.db2.gz ZJLPDKZQMFVPAN-UHFFFAOYSA-N 0 0 470.476 5.825 50 30 JKEARN Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(SC(F)F)cc4)c3)ccc2o1 ZINC000024842935 556160941 /nfs/dbraw/zinc/16/09/41/556160941.db2.gz IQNHGDFPQMQJHA-UHFFFAOYSA-N 0 0 489.525 5.888 50 30 JKEARN CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000024854023 556161216 /nfs/dbraw/zinc/16/12/16/556161216.db2.gz VRMLCPLFNWDHEN-UHFFFAOYSA-N 0 0 480.387 5.183 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OCCC)cc2)cc1 ZINC000016805728 556161654 /nfs/dbraw/zinc/16/16/54/556161654.db2.gz ZOUVHLSDYZKZAN-AREMUKBSSA-N 0 0 484.552 5.214 50 30 JKEARN N#CC[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc(C(F)(F)F)c1 ZINC000012956682 556161980 /nfs/dbraw/zinc/16/19/80/556161980.db2.gz LPCDLLVHBIQYEK-ZDUSSCGKSA-N 0 0 451.754 5.324 50 30 JKEARN O=C(O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000012956670 556161991 /nfs/dbraw/zinc/16/19/91/556161991.db2.gz PQLAQZXQHUXZEI-IVXBMDAGSA-N 0 0 451.357 5.392 50 30 JKEARN O=C(/C=C/c1cccc(Cl)c1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000012956812 556162023 /nfs/dbraw/zinc/16/20/23/556162023.db2.gz BUYYHYSLXFAEDO-YIXHJXPBSA-N 0 0 477.763 5.766 50 30 JKEARN O=[N+]([O-])c1ccc(CO/N=C(\c2ccc(Br)cc2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012957714 556162280 /nfs/dbraw/zinc/16/22/80/556162280.db2.gz GMRXPKUBGDDUFO-DKXKJSFHSA-N 0 0 485.765 6.735 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3cccc([N+](=O)[O-])c3)sc2NC(=O)Cc2ccccc2)cc1 ZINC000016806426 556162503 /nfs/dbraw/zinc/16/25/03/556162503.db2.gz BYDRKHVDBUIWQD-WGOQTCKBSA-N 0 0 471.542 5.654 50 30 JKEARN O=S(=O)(c1ccc(Cl)cc1)[C@H](/C=C/c1ccccc1)/C=N\OCc1ccc(Cl)cc1Cl ZINC000012959375 556162607 /nfs/dbraw/zinc/16/26/07/556162607.db2.gz OVOJBRBTUAYQGJ-ZORPZDPISA-N 0 0 494.827 6.705 50 30 JKEARN O=C(O/N=C/c1cc2ccccc2nc1SCc1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000012961283 556162955 /nfs/dbraw/zinc/16/29/55/556162955.db2.gz MUJBRXPJMSNATP-MZJWZYIUSA-N 0 0 450.922 6.511 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc3cc(Cl)ccc3s2)c1C#N ZINC000012973982 556165747 /nfs/dbraw/zinc/16/57/47/556165747.db2.gz SZBNXLRFFDPCLD-UHFFFAOYSA-N 0 0 456.980 5.612 50 30 JKEARN CC(=O)Oc1ccc(-c2ccc(/C=N/c3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2)cc1 ZINC000016890650 556171789 /nfs/dbraw/zinc/17/17/89/556171789.db2.gz UJLQOPMNGFLYBL-MUFRIFMGSA-N 0 0 456.611 6.954 50 30 JKEARN C[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCC5)o3)cc2C1 ZINC000012987613 556182148 /nfs/dbraw/zinc/18/21/48/556182148.db2.gz MEYFXZZXLNPJNY-NSHDSACASA-N 0 0 456.618 5.076 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(C(C)(C)C)cc3)C2)cc1 ZINC000016944469 556182323 /nfs/dbraw/zinc/18/23/23/556182323.db2.gz DELQMJHZFPGBKI-FWUCURJTSA-N 0 0 494.635 6.913 50 30 JKEARN Cc1ccc(NC(=O)c2[nH]cnc2N=C2SC[C@](O)(c3ccc(C)cc3)N2c2ccccc2)cc1 ZINC000016949343 556183543 /nfs/dbraw/zinc/18/35/43/556183543.db2.gz QFJVLIHAWHLXHA-YQOMWFLKSA-N 0 0 483.597 5.365 50 30 JKEARN COc1cccc(CNC(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)c1 ZINC000025146345 556184740 /nfs/dbraw/zinc/18/47/40/556184740.db2.gz LYFVSAIDFLEZNH-UHFFFAOYSA-N 0 0 477.608 6.085 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCc3cccc(C)c3C)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025146423 556185003 /nfs/dbraw/zinc/18/50/03/556185003.db2.gz GADHDUDFUNSLFF-UHFFFAOYSA-N 0 0 475.636 6.693 50 30 JKEARN CC[C@H](NC(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1)c1ccccc1 ZINC000025146782 556185260 /nfs/dbraw/zinc/18/52/60/556185260.db2.gz SEJUJMIPJUAGSJ-PMERELPUSA-N 0 0 475.636 7.027 50 30 JKEARN CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1C#N)n2CCc1ccc(OC)cc1 ZINC000025146875 556185559 /nfs/dbraw/zinc/18/55/59/556185559.db2.gz FBYALFPWHHCSQF-UHFFFAOYSA-N 0 0 471.582 5.628 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1Cl ZINC000016971620 556192137 /nfs/dbraw/zinc/19/21/37/556192137.db2.gz CUGZKDNLUVUMLK-DNOBIOAJSA-N 0 0 460.936 6.400 50 30 JKEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3ccccc3Cl)nc2NC2=C1C(=O)CCC2 ZINC000016973139 556192142 /nfs/dbraw/zinc/19/21/42/556192142.db2.gz SGNKFLACYKTSMG-HXUWFJFHSA-N 0 0 479.989 5.701 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2c(F)cccc2Cl)c1-c1ccc(C#N)cc1 ZINC000025152844 556193747 /nfs/dbraw/zinc/19/37/47/556193747.db2.gz PJCACUUGADVVII-UHFFFAOYSA-N 0 0 475.951 6.861 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(OC(F)F)cc2)c1-c1ccc(C#N)cc1 ZINC000025152987 556194042 /nfs/dbraw/zinc/19/40/42/556194042.db2.gz IAGAPJVFYXWHRX-UHFFFAOYSA-N 0 0 489.522 6.670 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000016977636 556194823 /nfs/dbraw/zinc/19/48/23/556194823.db2.gz RNNSWZCATGZTBS-GDLZYMKVSA-N 0 0 474.645 7.197 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(Cl)ccc2Cl)c1-c1ccc(C#N)cc1 ZINC000025155060 556196093 /nfs/dbraw/zinc/19/60/93/556196093.db2.gz JNPQGPCMXCSYQD-UHFFFAOYSA-N 0 0 492.406 7.376 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C#N)c2)c1-c1ccc(OC)c(OC)c1 ZINC000025155050 556196109 /nfs/dbraw/zinc/19/61/09/556196109.db2.gz ZLMNLAXGTGDSID-UHFFFAOYSA-N 0 0 483.568 6.086 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2OC(F)F)c1-c1ccc(C#N)cc1 ZINC000025155322 556196457 /nfs/dbraw/zinc/19/64/57/556196457.db2.gz FMPOFCZGKTWLMQ-UHFFFAOYSA-N 0 0 489.522 6.670 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2c(Cl)ccc(C)c2F)c1-c1ccc(C#N)cc1 ZINC000025156622 556197332 /nfs/dbraw/zinc/19/73/32/556197332.db2.gz XPWNZNFDASPIRM-UHFFFAOYSA-N 0 0 489.978 7.170 50 30 JKEARN C=CCn1c(SCc2cc(C)ccc2C)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162519 556200548 /nfs/dbraw/zinc/20/05/48/556200548.db2.gz FZNUAFRSEIRMKD-UHFFFAOYSA-N 0 0 462.622 7.255 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc(F)cc1 ZINC000013013954 556204951 /nfs/dbraw/zinc/20/49/51/556204951.db2.gz MFJPNCSPBYABFO-CAPFRKAQSA-N 0 0 491.522 5.918 50 30 JKEARN Cc1cc(Cl)ccc1OCc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n[nH]1 ZINC000013016553 556208653 /nfs/dbraw/zinc/20/86/53/556208653.db2.gz YTXYPNBQFWGQBW-UHFFFAOYSA-N 0 0 488.038 5.278 50 30 JKEARN CC(C)CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc(F)c3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000017042615 556209115 /nfs/dbraw/zinc/20/91/15/556209115.db2.gz DQBRIMTWTHAEMZ-CHJDUVSTSA-N 0 0 468.572 6.772 50 30 JKEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2ccc(C#N)cc2)cc1OC ZINC000025392181 556212458 /nfs/dbraw/zinc/21/24/58/556212458.db2.gz MFPSAHUNPQXMKL-FYWRMAATSA-N 0 0 465.509 5.185 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c(OC)c1OC ZINC000017056665 556214423 /nfs/dbraw/zinc/21/44/23/556214423.db2.gz AIEDEWYUQNGEGQ-DEOSSOPVSA-N 0 0 476.573 5.265 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccc(C)c(C)c1 ZINC000017085002 556215743 /nfs/dbraw/zinc/21/57/43/556215743.db2.gz XYEVOKXWXJWVIF-KHUIZHDGSA-N 0 0 457.983 5.112 50 30 JKEARN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c([N+](=O)[O-])c1 ZINC000025539449 556219390 /nfs/dbraw/zinc/21/93/90/556219390.db2.gz AJYQTSJADRYTPB-NUGSKGIGSA-N 0 0 454.748 5.881 50 30 JKEARN CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=N/O)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 ZINC000025549677 556219992 /nfs/dbraw/zinc/21/99/92/556219992.db2.gz HBQJTIRACWIIGL-KAXIBHJWSA-N 0 0 455.727 7.753 50 30 JKEARN C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(C)cc1 ZINC000017123380 556220278 /nfs/dbraw/zinc/22/02/78/556220278.db2.gz PIGONDGFOLZMGF-QURUNPFMSA-N 0 0 478.629 6.830 50 30 JKEARN O=S(=O)(Oc1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1)c1cc(Cl)ccc1Cl ZINC000025559050 556220628 /nfs/dbraw/zinc/22/06/28/556220628.db2.gz MPTGZGQMLDDKMZ-RPPGKUMJSA-N 0 0 474.287 6.531 50 30 JKEARN Brc1ccc(-c2csc(N(/N=C/c3ccc4c(c3)OCO4)c3ccccc3)n2)cc1 ZINC000025560171 556221281 /nfs/dbraw/zinc/22/12/81/556221281.db2.gz SWPNLCCFWXWJFJ-DHRITJCHSA-N 0 0 478.371 6.474 50 30 JKEARN C=CCN1C(=O)[C@@](O)(c2sc(NCc3ccccc3)nc2-c2ccc(F)cc2)c2ccccc21 ZINC000013028017 556221380 /nfs/dbraw/zinc/22/13/80/556221380.db2.gz QVOQYVYSYOITGV-MHZLTWQESA-N 0 0 471.557 5.330 50 30 JKEARN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2OC(F)F)CCC/C1=C/c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000025579002 556224356 /nfs/dbraw/zinc/22/43/56/556224356.db2.gz FUPCWIYNZJUATA-QRBCZBMESA-N 0 0 496.369 5.926 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc1OCc1ccccc1 ZINC000017138695 556224403 /nfs/dbraw/zinc/22/44/03/556224403.db2.gz ZVFOCQHJJLUZRF-AFUMVMLFSA-N 0 0 450.951 5.357 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NC(C)c4ccc(Br)cc4)c3c2C1 ZINC000025580556 556224951 /nfs/dbraw/zinc/22/49/51/556224951.db2.gz SQQXSOSDSATMEA-NKZWWHGNSA-N 0 0 471.468 6.831 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(NN=C4c5cc(Br)ccc5NC4=O)c3c2C1 ZINC000025580613 556225248 /nfs/dbraw/zinc/22/52/48/556225248.db2.gz LSDQCBQVAVQHCM-LBPRGKRZSA-N 0 0 498.450 5.763 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000025634587 556227988 /nfs/dbraw/zinc/22/79/88/556227988.db2.gz UGTHWNZIEOUSPU-UHFFFAOYSA-N 0 0 468.504 5.086 50 30 JKEARN Cc1ccc(N(C[C@H]2Cn3cccc3/C2=N\OC(=O)c2ccccc2)C(=O)c2ccccc2)cc1 ZINC000017166956 556230142 /nfs/dbraw/zinc/23/01/42/556230142.db2.gz VQBIWHQWTXQENU-FJOMVMCCSA-N 0 0 463.537 5.334 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC2CCc3ccc(cc3)CCCCc3ccc(cc3)C2)c([N+](=O)[O-])c1 ZINC000025693833 556230439 /nfs/dbraw/zinc/23/04/39/556230439.db2.gz BSYBTIZAXVFIEA-VYIQYICTSA-N 0 0 458.518 6.025 50 30 JKEARN O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000025694354 556230464 /nfs/dbraw/zinc/23/04/64/556230464.db2.gz POLJGOBPSXMVPV-RYQLWAFASA-N 0 0 490.602 8.813 50 30 JKEARN N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)N1CCc2ccccc21 ZINC000025701782 556231177 /nfs/dbraw/zinc/23/11/77/556231177.db2.gz YQFSWFAXGNJEKC-UHFFFAOYSA-N 0 0 469.595 5.007 50 30 JKEARN CC(C)CCC[C@@H](C)CCOc1cc(CC#N)c(OCC[C@@H](C)CCCC(C)C)cc1CC#N ZINC000025758588 556232190 /nfs/dbraw/zinc/23/21/90/556232190.db2.gz KGJJVMVPAVTWCT-WMPKNSHKSA-N 0 0 468.726 8.281 50 30 JKEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OCC)cc1 ZINC000025762595 556232522 /nfs/dbraw/zinc/23/25/22/556232522.db2.gz PDGKZPAZYAQGPD-OVVQPSECSA-N 0 0 483.634 5.224 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000017177755 556232477 /nfs/dbraw/zinc/23/24/77/556232477.db2.gz GQLRWAWLNKMJHJ-IBGZPJMESA-N 0 0 451.498 5.317 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccc(F)c1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000017177778 556232493 /nfs/dbraw/zinc/23/24/93/556232493.db2.gz ZONBZZLFZVVKIN-IBGZPJMESA-N 0 0 451.498 5.317 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000017177751 556232557 /nfs/dbraw/zinc/23/25/57/556232557.db2.gz YXXHYSGDHMEANE-IBGZPJMESA-N 0 0 467.953 5.832 50 30 JKEARN COc1cc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000025781774 556234031 /nfs/dbraw/zinc/23/40/31/556234031.db2.gz QQILMCPFTYOAPO-JOCHJYFZSA-N 0 0 472.463 5.026 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000025781776 556234127 /nfs/dbraw/zinc/23/41/27/556234127.db2.gz QQILMCPFTYOAPO-QFIPXVFZSA-N 0 0 472.463 5.026 50 30 JKEARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000017180053 556234335 /nfs/dbraw/zinc/23/43/35/556234335.db2.gz OCVLJZYSDAGPFK-CMJOXMDJSA-N 0 0 497.429 5.651 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000025783178 556235028 /nfs/dbraw/zinc/23/50/28/556235028.db2.gz FLMOQEAUMQBNPS-WINIVTDRSA-N 0 0 486.974 6.479 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2cccs2)cc1 ZINC000025783163 556235059 /nfs/dbraw/zinc/23/50/59/556235059.db2.gz WWUUXIMMSIMKAU-WXTAPIANSA-N 0 0 471.582 5.152 50 30 JKEARN CC(C)(C)O[C@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@H]1c1ccccc1 ZINC000025784016 556235647 /nfs/dbraw/zinc/23/56/47/556235647.db2.gz QYVPAJLNVIFYBJ-LXANVCGNSA-N 0 0 458.601 7.675 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3s2)cc(OC)c1OCCOc1ccc(C)c(C)c1 ZINC000017194717 556237559 /nfs/dbraw/zinc/23/75/59/556237559.db2.gz DVIRMFIPQJSAIU-JVWAILMASA-N 0 0 477.586 5.834 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccco1 ZINC000017196371 556238478 /nfs/dbraw/zinc/23/84/78/556238478.db2.gz HPSFUBQGMLWZIG-NGOKVRLYSA-N 0 0 454.570 6.498 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c1[C@@H]2c1ccccc1 ZINC000017242333 556243197 /nfs/dbraw/zinc/24/31/97/556243197.db2.gz JGHPAEFMJZVYQZ-HXUWFJFHSA-N 0 0 488.569 5.583 50 30 JKEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3ccccc3F)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000017242527 556243504 /nfs/dbraw/zinc/24/35/04/556243504.db2.gz QVGHRVYHGSUUKY-OAQYLSRUSA-N 0 0 491.588 5.823 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000017242581 556243576 /nfs/dbraw/zinc/24/35/76/556243576.db2.gz NMWHMRCSERQEAR-NRFANRHFSA-N 0 0 461.547 5.137 50 30 JKEARN Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000013041235 556246257 /nfs/dbraw/zinc/24/62/57/556246257.db2.gz RUTGGNZJJJGYIK-UHFFFAOYSA-N 0 0 493.972 5.046 50 30 JKEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000013057777 556252925 /nfs/dbraw/zinc/25/29/25/556252925.db2.gz VJNKGSWEQRSUCN-UHFFFAOYSA-N 0 0 486.622 5.228 50 30 JKEARN CCOc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017307581 556255179 /nfs/dbraw/zinc/25/51/79/556255179.db2.gz RHUAZONFPBEAGQ-NRFANRHFSA-N 0 0 494.016 6.091 50 30 JKEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 ZINC000013062384 556257501 /nfs/dbraw/zinc/25/75/01/556257501.db2.gz SXAWRORGCNAIRC-UHFFFAOYSA-N 0 0 471.567 5.404 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc4ccccc43)ccc2O1 ZINC000026842315 556264531 /nfs/dbraw/zinc/26/45/31/556264531.db2.gz YMAKGQRIHPBHER-QLXKLKPCSA-N 0 0 465.505 5.535 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)SC1=S ZINC000026967886 556267907 /nfs/dbraw/zinc/26/79/07/556267907.db2.gz KFTMRBFICZAWAI-LZRUTDMSSA-N 0 0 468.427 5.570 50 30 JKEARN C=CCn1c(-c2ccc(C)cc2)c(NC(=O)c2ccco2)s/c1=N\c1cccc(C(F)(F)F)c1 ZINC000027015922 556268539 /nfs/dbraw/zinc/26/85/39/556268539.db2.gz COCUMLNERUILFJ-OLFWJLLRSA-N 0 0 483.515 6.808 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc(O)c2)nc1-c1ccc(Cl)cc1)c1cccs1 ZINC000027022339 556271313 /nfs/dbraw/zinc/27/13/13/556271313.db2.gz UNJFJEPBMJNPFG-FSJBWODESA-N 0 0 454.964 5.929 50 30 JKEARN COc1ccccc1OCCSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1C#N ZINC000027023427 556271639 /nfs/dbraw/zinc/27/16/39/556271639.db2.gz KRJKSJYUZTUSFG-UHFFFAOYSA-N 0 0 464.896 6.472 50 30 JKEARN CCOC(=O)c1ccc(/N=C2C(=N\c3ccc(C(=O)OCC)cc3)\Sc3nc4ccccc4n3\2)cc1 ZINC000017951953 556272591 /nfs/dbraw/zinc/27/25/91/556272591.db2.gz YIPAKXVAODDAPV-ABHBNJMISA-N 0 0 498.564 5.804 50 30 JKEARN CCn1c2ccccc2c2cc(/N=C3/S[C@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3CC)ccc21 ZINC000018037763 556278623 /nfs/dbraw/zinc/27/86/23/556278623.db2.gz YOIRBSIMUCXZPT-MBESXQTPSA-N 0 0 498.652 6.411 50 30 JKEARN O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Oc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2)cc1 ZINC000027469462 556279322 /nfs/dbraw/zinc/27/93/22/556279322.db2.gz NJNROXZRXLBUDF-OGBZJDJUSA-N 0 0 499.393 8.578 50 30 biogenic JKEARN Cc1nc2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Br)cc1 ZINC000027470334 556279375 /nfs/dbraw/zinc/27/93/75/556279375.db2.gz OJTDMFOALXOOJE-NTEUORMPSA-N 0 0 473.326 6.777 50 30 JKEARN CC(=O)Nc1ccc(N2C(=S)N=C(Nc3c(C)cccc3C)C23CCC(C(C)(C)C)CC3)cc1 ZINC000027471958 556279749 /nfs/dbraw/zinc/27/97/49/556279749.db2.gz BGCSKGBWHXQFQX-UHFFFAOYSA-N 0 0 476.690 6.662 50 30 JKEARN COc1ccc(C2=NN(c3ccc(/C=C/C(=O)c4ccccc4)cc3)[C@H](c3ccccc3)C2)cc1 ZINC000027496037 556280474 /nfs/dbraw/zinc/28/04/74/556280474.db2.gz ANIBNLXFYKRYKL-VGYPXPETSA-N 0 0 458.561 6.947 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000027499068 556281078 /nfs/dbraw/zinc/28/10/78/556281078.db2.gz KWLYAUONMUMYCP-NFQMXDRXSA-N 0 0 459.561 6.063 50 30 JKEARN Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cc(Cl)ccc3Cl)C(=O)c3ccccc32)cc1 ZINC000018058024 556281213 /nfs/dbraw/zinc/28/12/13/556281213.db2.gz CSPUQCZFJXWDCF-NHFJDJAPSA-N 0 0 471.365 5.672 50 30 JKEARN O=C(Nc1cc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)ccc1Cl)c1ccccc1 ZINC000027501006 556281655 /nfs/dbraw/zinc/28/16/55/556281655.db2.gz OWEKWDABQDJYJN-OCSSWDANSA-N 0 0 475.375 7.293 50 30 JKEARN Cc1cc(I)cc(/C=N/c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1O ZINC000027501150 556281845 /nfs/dbraw/zinc/28/18/45/556281845.db2.gz WNTZYFZKUQUYKZ-WYMPLXKRSA-N 0 0 490.728 5.962 50 30 JKEARN COc1ccc(NC(=O)N=C(NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 ZINC000018067412 556282554 /nfs/dbraw/zinc/28/25/54/556282554.db2.gz SYCILLNPMMUQET-UHFFFAOYSA-N 0 0 491.983 5.069 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000018068250 556282986 /nfs/dbraw/zinc/28/29/86/556282986.db2.gz QFCXAUDCWUSXQG-ASIDMNOUSA-N 0 0 474.152 6.124 50 30 biogenic JKEARN O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccc(-c3ccccc3)cc2)=C1c1ccccc1 ZINC000027519760 556283024 /nfs/dbraw/zinc/28/30/24/556283024.db2.gz KRDOKKGJYVLPDS-UHFFFAOYSA-N 0 0 460.576 8.458 50 30 JKEARN COc1ccc(NC(=O)c2cc3cc(OC)ccc3o/c2=N\c2sc3c(c2C#N)CCCC3)cc1 ZINC000027520350 556283330 /nfs/dbraw/zinc/28/33/30/556283330.db2.gz CJPIJBNKRAQRFT-BXVZCJGGSA-N 0 0 485.565 5.747 50 30 JKEARN COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\c1sc2c(c1C#N)CCCC2 ZINC000027520952 556283551 /nfs/dbraw/zinc/28/35/51/556283551.db2.gz VEYLJWOYQWEVNS-GNVQSUKOSA-N 0 0 455.539 5.738 50 30 JKEARN N#Cc1c2c(sc1/N=c1\oc3ccccc3cc1C(=O)Nc1cccc(C(F)(F)F)c1)CCCC2 ZINC000027520966 556283661 /nfs/dbraw/zinc/28/36/61/556283661.db2.gz NFVYQJYPIXQUBQ-TZHWMEPESA-N 0 0 493.510 6.748 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)c1 ZINC000027522334 556286026 /nfs/dbraw/zinc/28/60/26/556286026.db2.gz OEVJOVAVANWTNE-NGNZEAJZSA-N 0 0 497.542 6.174 50 30 JKEARN O=C(NCCc1ccccc1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522393 556286339 /nfs/dbraw/zinc/28/63/39/556286339.db2.gz LSKSVYFENTXVNW-PCKLGSBKSA-N 0 0 496.007 5.360 50 30 JKEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)cc1 ZINC000027522592 556286713 /nfs/dbraw/zinc/28/67/13/556286713.db2.gz MVQKEIXCIXPOAX-AOKXBXCXSA-N 0 0 479.989 5.509 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000027522590 556286781 /nfs/dbraw/zinc/28/67/81/556286781.db2.gz IRSHHCJEOCIHOR-AOKXBXCXSA-N 0 0 493.972 5.229 50 30 JKEARN CC(C)(C)c1ccc(C(=O)On2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1 ZINC000027527695 556289193 /nfs/dbraw/zinc/28/91/93/556289193.db2.gz YMYQUWNUTIDEOF-UHFFFAOYSA-N 0 0 454.570 5.928 50 30 JKEARN COc1ccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000018116242 556289574 /nfs/dbraw/zinc/28/95/74/556289574.db2.gz AVAMYHCOLHDLKB-CZYCKNNWSA-N 0 0 484.577 6.038 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccsc2)n1 ZINC000018117444 556290015 /nfs/dbraw/zinc/29/00/15/556290015.db2.gz YUKKGPMZXVCBGI-SBUREZEXSA-N 0 0 461.612 5.513 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(OC)c(OC)c1 ZINC000018122793 556291070 /nfs/dbraw/zinc/29/10/70/556291070.db2.gz VUXHMNONJIHLCR-KWMCUTETSA-N 0 0 472.541 5.607 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000018122792 556291164 /nfs/dbraw/zinc/29/11/64/556291164.db2.gz VUXHMNONJIHLCR-WRHNGFHOSA-N 0 0 472.541 5.607 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(OC(=O)c2ccc(Cl)cc2)c1 ZINC000018122898 556291209 /nfs/dbraw/zinc/29/12/09/556291209.db2.gz ORETTWFQGICBOB-SANMLTNESA-N 0 0 472.972 6.781 50 30 JKEARN CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000018122976 556291242 /nfs/dbraw/zinc/29/12/42/556291242.db2.gz NXTQXTCAKTWGHY-MUUNZHRXSA-N 0 0 465.597 6.209 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1ccc(C#N)cc1 ZINC000018136893 556292530 /nfs/dbraw/zinc/29/25/30/556292530.db2.gz ZMLGDYGIDZKQKD-RBTNQOKQSA-N 0 0 451.501 5.618 50 30 JKEARN Cc1ccccc1[C@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000027532771 556293175 /nfs/dbraw/zinc/29/31/75/556293175.db2.gz JWUBYTGZXDIVCL-QFIPXVFZSA-N 0 0 480.406 5.395 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027532941 556293191 /nfs/dbraw/zinc/29/31/91/556293191.db2.gz XKVQWRKPLSWCOQ-JOCHJYFZSA-N 0 0 461.562 5.678 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000027533173 556293198 /nfs/dbraw/zinc/29/31/98/556293198.db2.gz AWBFFSZDFMIAPD-VBKZILBWSA-N 0 0 458.341 5.241 50 30 JKEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000027532768 556293278 /nfs/dbraw/zinc/29/32/78/556293278.db2.gz JWUBYTGZXDIVCL-JOCHJYFZSA-N 0 0 480.406 5.395 50 30 JKEARN COc1ccc(CN=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000018142985 556293661 /nfs/dbraw/zinc/29/36/61/556293661.db2.gz LLGDKUIHNBVTMB-JOCHJYFZSA-N 0 0 479.989 5.191 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000018143039 556293676 /nfs/dbraw/zinc/29/36/76/556293676.db2.gz CQOZFFKFCBODKR-NDEPHWFRSA-N 0 0 482.580 6.157 50 30 JKEARN CCCCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)cc1OC ZINC000027546597 556294441 /nfs/dbraw/zinc/29/44/41/556294441.db2.gz GOCWOIVAJOQVHU-AYRFUNSJSA-N 0 0 459.546 5.570 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000027547447 556294918 /nfs/dbraw/zinc/29/49/18/556294918.db2.gz BADFTSWRJCBFLC-WINIVTDRSA-N 0 0 488.509 6.104 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000027547585 556295110 /nfs/dbraw/zinc/29/51/10/556295110.db2.gz ILQURCIEJROSQA-QHCPKHFHSA-N 0 0 454.492 5.874 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547865 556295192 /nfs/dbraw/zinc/29/51/92/556295192.db2.gz SZMSWHZGZRMBAW-QFIPXVFZSA-N 0 0 488.937 6.602 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000027547712 556295211 /nfs/dbraw/zinc/29/52/11/556295211.db2.gz WWHUTFNUVBDRIK-OAQYLSRUSA-N 0 0 471.435 5.220 50 30 JKEARN COc1cccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(C(C)C)cc4)c3c2N)c1 ZINC000027550296 556296156 /nfs/dbraw/zinc/29/61/56/556296156.db2.gz VAPMULXLBFFEEQ-UHFFFAOYSA-N 0 0 457.559 5.384 50 30 JKEARN N#CCCSc1sc(=S)sc1SCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000027552238 556296771 /nfs/dbraw/zinc/29/67/71/556296771.db2.gz QRXVZNFZIBMTBA-UHFFFAOYSA-N 0 0 477.567 7.875 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Br)c2)nc1 ZINC000018163773 556296871 /nfs/dbraw/zinc/29/68/71/556296871.db2.gz LTMWYPMKKUKOSK-JOCHJYFZSA-N 0 0 480.406 5.395 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000018164065 556296936 /nfs/dbraw/zinc/29/69/36/556296936.db2.gz GVWXHEZLJCSHMU-MUUNZHRXSA-N 0 0 493.607 6.425 50 30 JKEARN CCc1cc(SCc2nnc(-c3ccc(Br)cc3)o2)n2c3ccccc3nc2c1C#N ZINC000013098533 556297423 /nfs/dbraw/zinc/29/74/23/556297423.db2.gz IYEQHKCOMXPUAO-UHFFFAOYSA-N 0 0 490.386 6.026 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000018172551 556297531 /nfs/dbraw/zinc/29/75/31/556297531.db2.gz LULZNRUTKWRQKJ-UBOZLPQGSA-N 0 0 492.663 7.784 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3cccc(OC)c3)C2)cc1 ZINC000018169523 556297551 /nfs/dbraw/zinc/29/75/51/556297551.db2.gz MWOMBNKHBHRFCS-ONOMSOESSA-N 0 0 468.553 5.624 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000018172547 556297584 /nfs/dbraw/zinc/29/75/84/556297584.db2.gz LULZNRUTKWRQKJ-NYFMKLKXSA-N 0 0 492.663 7.784 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000018172553 556297643 /nfs/dbraw/zinc/29/76/43/556297643.db2.gz LULZNRUTKWRQKJ-OOOSNSGVSA-N 0 0 492.663 7.784 50 30 JKEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018177596 556298405 /nfs/dbraw/zinc/29/84/05/556298405.db2.gz KFQMDZLJPYPBLR-HZVWYJMBSA-N 0 0 491.588 5.612 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)CCCCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000018177348 556298424 /nfs/dbraw/zinc/29/84/24/556298424.db2.gz OAARNIBUTBVVAH-RIRMOVKSSA-N 0 0 456.630 6.308 50 30 JKEARN CCCCCOc1ccc(N(C(C)=O)C2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000027572220 556298902 /nfs/dbraw/zinc/29/89/02/556298902.db2.gz FOKSXUPKARJIRO-UHFFFAOYSA-N 0 0 460.574 5.385 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1cccc(Cl)c1Cl ZINC000018180972 556299403 /nfs/dbraw/zinc/29/94/03/556299403.db2.gz HPZNLZJVTGUMSG-HXUWFJFHSA-N 0 0 483.317 6.699 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3Cl)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000018181975 556299682 /nfs/dbraw/zinc/29/96/82/556299682.db2.gz RMBIKHSYPXKBPM-ACSYHNTCSA-N 0 0 471.000 6.959 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(Cl)cccc1Cl ZINC000018181383 556299723 /nfs/dbraw/zinc/29/97/23/556299723.db2.gz RDAXZEWKIYFVCK-SANMLTNESA-N 0 0 485.455 7.717 50 30 JKEARN Cc1csc(SCc2ccccc2C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000013100593 556300129 /nfs/dbraw/zinc/30/01/29/556300129.db2.gz GUQJNDVOQNOVLJ-UHFFFAOYSA-N 0 0 483.640 5.351 50 30 JKEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(F)cc2)c1 ZINC000013100749 556300391 /nfs/dbraw/zinc/30/03/91/556300391.db2.gz FJCAAPATSLJLCG-UHFFFAOYSA-N 0 0 492.494 5.156 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Oc3ccccc3)c2)n1 ZINC000018189067 556300568 /nfs/dbraw/zinc/30/05/68/556300568.db2.gz BPHCQRORSSKORX-MHZLTWQESA-N 0 0 465.553 5.789 50 30 JKEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(OC)c2)c1 ZINC000013101382 556301389 /nfs/dbraw/zinc/30/13/89/556301389.db2.gz GZLOCQTWWUTSMM-UHFFFAOYSA-N 0 0 490.503 5.348 50 30 JKEARN Cc1onc(-c2ccccc2Cl)c1C(=O)NCC(=NNc1ccc(C)c(C)c1)c1ccccc1 ZINC000018194089 556301944 /nfs/dbraw/zinc/30/19/44/556301944.db2.gz HEHGHZQSVVDQJL-QFMPWRQOSA-N 0 0 472.976 6.166 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@@H]2c1cc(Cl)ccc1O ZINC000018196419 556303109 /nfs/dbraw/zinc/30/31/09/556303109.db2.gz MZKXCIBMNINZIV-PEBXRYMYSA-N 0 0 489.984 5.544 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccc(Cl)c1 ZINC000018196884 556303393 /nfs/dbraw/zinc/30/33/93/556303393.db2.gz XXAIYRTUHFEQIG-AOMKIAJQSA-N 0 0 473.985 5.839 50 30 JKEARN Cc1nn(Cc2ccccc2)c2c1[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)O2 ZINC000018196838 556303408 /nfs/dbraw/zinc/30/34/08/556303408.db2.gz BAAOHNPKLZNMPV-LJAQVGFWSA-N 0 0 476.576 6.350 50 30 JKEARN COc1cc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)ccc1OCc1ccccc1 ZINC000018196833 556303459 /nfs/dbraw/zinc/30/34/59/556303459.db2.gz GFYIQDCGZHFTRZ-HHHXNRCGSA-N 0 0 455.510 5.567 50 30 JKEARN Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)O2 ZINC000018196998 556303793 /nfs/dbraw/zinc/30/37/93/556303793.db2.gz PMANJMSGQZFXEO-HSZRJFAPSA-N 0 0 467.396 6.714 50 30 JKEARN Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)O2 ZINC000018196997 556303819 /nfs/dbraw/zinc/30/38/19/556303819.db2.gz PMANJMSGQZFXEO-QHCPKHFHSA-N 0 0 467.396 6.714 50 30 JKEARN CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000018197560 556303967 /nfs/dbraw/zinc/30/39/67/556303967.db2.gz YFLPAOFLOIYWEN-WGDIFIGCSA-N 0 0 461.583 6.122 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000018197106 556304038 /nfs/dbraw/zinc/30/40/38/556304038.db2.gz HTFXBWXNCZRGBC-MBSDFSHPSA-N 0 0 459.546 5.214 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Cl)ccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018197741 556304419 /nfs/dbraw/zinc/30/44/19/556304419.db2.gz NLQRSUGGKOONTL-PUAOIOHZSA-N 0 0 488.012 6.559 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1ccc(Cl)cc1 ZINC000018197864 556304447 /nfs/dbraw/zinc/30/44/47/556304447.db2.gz XQRGUUKOFYOESB-AOMKIAJQSA-N 0 0 457.917 5.370 50 30 JKEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000018197956 556304684 /nfs/dbraw/zinc/30/46/84/556304684.db2.gz HUPDMEGEXFQICO-AFMDSPMNSA-N 0 0 484.581 5.343 50 30 JKEARN N#CCCN(C(=O)CSc1nc(-c2cccs2)nc2ccccc21)c1ccc2c(c1)OCCO2 ZINC000013108053 556304894 /nfs/dbraw/zinc/30/48/94/556304894.db2.gz QZELUXRDEBWCMO-UHFFFAOYSA-N 0 0 488.594 5.168 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(-c4ccccc4)cc3)C2)cc1OC ZINC000018198411 556305208 /nfs/dbraw/zinc/30/52/08/556305208.db2.gz MQKDGAIKVMAJRX-RBISFHTESA-N 0 0 478.552 5.378 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(-c4ccccc4)cc3)C2)cc1OC ZINC000018198415 556305339 /nfs/dbraw/zinc/30/53/39/556305339.db2.gz MQKDGAIKVMAJRX-DWACAAAGSA-N 0 0 478.552 5.378 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000018198577 556305881 /nfs/dbraw/zinc/30/58/81/556305881.db2.gz VGEPVVTYFZEJNT-SBUREZEXSA-N 0 0 489.572 5.223 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccc(-c4ccccc4)cc3)C12 ZINC000018198816 556306040 /nfs/dbraw/zinc/30/60/40/556306040.db2.gz HTPBEQFVWHJRSQ-VWLOTQADSA-N 0 0 465.582 5.654 50 30 JKEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000027792637 556307139 /nfs/dbraw/zinc/30/71/39/556307139.db2.gz YUYXIJBBJIKGPD-QFIPXVFZSA-N 0 0 467.569 5.373 50 30 JKEARN COc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018199905 556307264 /nfs/dbraw/zinc/30/72/64/556307264.db2.gz MSWVFGPDFHZQBV-BSEYFRJRSA-N 0 0 486.420 7.030 50 30 JKEARN COc1cc2c(c(OC)c1)[C@H](c1cccnc1)C1=C(C[C@@H](c3ccc(OC)c(OC)c3)CC1=O)N2 ZINC000018199772 556307316 /nfs/dbraw/zinc/30/73/16/556307316.db2.gz NOQHFWPUGDTGQQ-WXTAPIANSA-N 0 0 472.541 5.074 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2sccc2C)OCO4)cc1OC ZINC000018199778 556307337 /nfs/dbraw/zinc/30/73/37/556307337.db2.gz LHQYZKWSAFOBOI-IVCQMTBJSA-N 0 0 475.566 5.761 50 30 JKEARN Nc1nc2n(n1)[C@@H](c1cccc(Oc3ccccc3)c1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018199825 556307349 /nfs/dbraw/zinc/30/73/49/556307349.db2.gz LZKYXYJJJVEVMT-HJPURHCSSA-N 0 0 455.543 5.130 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc(OC)c1OC ZINC000018200013 556307524 /nfs/dbraw/zinc/30/75/24/556307524.db2.gz QFBSGLBMYKGSRS-JMQGSBJISA-N 0 0 499.563 5.708 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(Cl)cc2)OCO4)cc1OC ZINC000018199974 556307581 /nfs/dbraw/zinc/30/75/81/556307581.db2.gz QXUHITFRZLABJI-SOKVYYICSA-N 0 0 489.955 6.044 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)c(C)c2)OCO4)cc1OC ZINC000018199958 556307597 /nfs/dbraw/zinc/30/75/97/556307597.db2.gz SQHWZNNZQRSREE-AFJIDDCJSA-N 0 0 483.564 6.008 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)cc2)OCO4)cc1OC ZINC000018199973 556307602 /nfs/dbraw/zinc/30/76/02/556307602.db2.gz MYWNWOQQDOIPQS-WHLCRQNOSA-N 0 0 469.537 5.699 50 30 JKEARN CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3ccc(C)cc3)N3CCOCC3)o2)CC1 ZINC000027793510 556307572 /nfs/dbraw/zinc/30/75/72/556307572.db2.gz CXVNQSNMYDMYCS-LQOCYXTFSA-N 0 0 450.627 5.804 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccc2)OCO4)cc(OC)c1OC ZINC000018200009 556307615 /nfs/dbraw/zinc/30/76/15/556307615.db2.gz ZZHQVLBAJRHKQV-CBZJRKILSA-N 0 0 485.536 5.399 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018199991 556307634 /nfs/dbraw/zinc/30/76/34/556307634.db2.gz GYOSDWNUWCOOTD-OYLFLEFRSA-N 0 0 462.527 5.632 50 30 JKEARN CCOc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000018200072 556307818 /nfs/dbraw/zinc/30/78/18/556307818.db2.gz RIMJXYVXUWJJSO-UUOWRZLLSA-N 0 0 467.525 5.116 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@H]2c1cccc(F)c1 ZINC000018200572 556308263 /nfs/dbraw/zinc/30/82/63/556308263.db2.gz UWMAJMRYCMSLOD-KSFYIVLOSA-N 0 0 457.530 5.324 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C)c(F)c2)c1 ZINC000013109524 556308403 /nfs/dbraw/zinc/30/84/03/556308403.db2.gz HGFWVXPRRQAELJ-UHFFFAOYSA-N 0 0 488.968 5.430 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Cl)c(Cl)c3)C2)cc1OC ZINC000018200927 556308659 /nfs/dbraw/zinc/30/86/59/556308659.db2.gz LRNIJALUJGNTFR-PEBXRYMYSA-N 0 0 471.344 5.018 50 30 JKEARN C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000018201284 556308857 /nfs/dbraw/zinc/30/88/57/556308857.db2.gz NAHBSVPKASJOKT-UHFFFAOYSA-N 0 0 491.444 5.686 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)nc2sc(CC)cc2c1=O ZINC000013109785 556309662 /nfs/dbraw/zinc/30/96/62/556309662.db2.gz BEVJIOWCTIWDFA-UHFFFAOYSA-N 0 0 481.618 5.728 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC ZINC000027987719 556310881 /nfs/dbraw/zinc/31/08/81/556310881.db2.gz CRLMZZBSIYBYOR-MUUNZHRXSA-N 0 0 499.567 5.701 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC ZINC000027987725 556310933 /nfs/dbraw/zinc/31/09/33/556310933.db2.gz OFMZPPOKISLSNG-MHZLTWQESA-N 0 0 485.540 5.311 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC ZINC000027987714 556311001 /nfs/dbraw/zinc/31/10/01/556311001.db2.gz CRLMZZBSIYBYOR-NDEPHWFRSA-N 0 0 499.567 5.701 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000018210976 556311229 /nfs/dbraw/zinc/31/12/29/556311229.db2.gz PJNZHFUGWRUBIU-HXUWFJFHSA-N 0 0 452.279 5.371 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2c(F)cccc2Cl)nc1 ZINC000018213516 556311620 /nfs/dbraw/zinc/31/16/20/556311620.db2.gz NIDWLGOZZZXNNU-QHCPKHFHSA-N 0 0 453.945 5.425 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccs3)n1C1CC1)CCCCC2 ZINC000013112190 556312381 /nfs/dbraw/zinc/31/23/81/556312381.db2.gz NPQSOKFJWPMREV-UHFFFAOYSA-N 0 0 455.634 5.274 50 30 JKEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2cc(F)ccc2F)ccc1Cl ZINC000013112568 556314422 /nfs/dbraw/zinc/31/44/22/556314422.db2.gz RSAWCVOXMKFFBV-UHFFFAOYSA-N 0 0 480.895 5.391 50 30 JKEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000028052186 556314588 /nfs/dbraw/zinc/31/45/88/556314588.db2.gz KAYOOQJODQPDJX-QMHKHESXSA-N 0 0 450.922 5.612 50 30 JKEARN CCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000018244436 556314675 /nfs/dbraw/zinc/31/46/75/556314675.db2.gz JGJWEDRYUQISMX-AREMUKBSSA-N 0 0 478.589 5.656 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000028052669 556314978 /nfs/dbraw/zinc/31/49/78/556314978.db2.gz MIYPBIREAYVACR-IBVKSMDESA-N 0 0 458.558 6.082 50 30 JKEARN C=CCn1c(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)nnc1-c1ccoc1C ZINC000013112750 556315014 /nfs/dbraw/zinc/31/50/14/556315014.db2.gz FTSWGXFZNYDKJQ-JOCHJYFZSA-N 0 0 488.638 6.005 50 30 JKEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000018245902 556315560 /nfs/dbraw/zinc/31/55/60/556315560.db2.gz HBGODBLWTIDUFW-HZVWYJMBSA-N 0 0 489.597 5.649 50 30 JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000028182449 556316398 /nfs/dbraw/zinc/31/63/98/556316398.db2.gz GTXNHNIMGBORDC-IWIPYMOSSA-N 0 0 498.417 6.919 50 30 JKEARN COc1ccc(COc2ccc3c(c2C)O/C(=C\c2cn(C)c4ccc(OC)cc24)C3=O)cc1 ZINC000028182489 556316430 /nfs/dbraw/zinc/31/64/30/556316430.db2.gz IEOKURGILLLIKD-ZMFRSBBQSA-N 0 0 455.510 5.699 50 30 JKEARN C=CCN(C(=O)CSc1n[nH]c(-c2ccc(CC)cc2)n1)c1nc(-c2ccccc2)cs1 ZINC000013113054 556316510 /nfs/dbraw/zinc/31/65/10/556316510.db2.gz AOGDXSORWNCXIJ-UHFFFAOYSA-N 0 0 461.616 5.469 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000018250742 556316653 /nfs/dbraw/zinc/31/66/53/556316653.db2.gz LYWQNZVLCGBJLO-LGGPFLRQSA-N 0 0 470.638 7.229 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4ccccc4F)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182579 556316632 /nfs/dbraw/zinc/31/66/32/556316632.db2.gz MWTVOOKWLIPDCC-ZMFRSBBQSA-N 0 0 457.501 6.313 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182614 556316700 /nfs/dbraw/zinc/31/67/00/556316700.db2.gz ODTIRSWTNBQFDC-RAWMCFOBSA-N 0 0 494.374 7.172 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C1=O)cn2C ZINC000028182718 556316785 /nfs/dbraw/zinc/31/67/85/556316785.db2.gz PDHBFABNBLEQQP-ZMFRSBBQSA-N 0 0 483.520 5.234 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182824 556316987 /nfs/dbraw/zinc/31/69/87/556316987.db2.gz OAMNMKOFZPJRSV-XUEZJCSNSA-N 0 0 460.574 5.470 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C2=O)c2ccccc21 ZINC000028182654 556316998 /nfs/dbraw/zinc/31/69/98/556316998.db2.gz XHDMZCUVFAECDX-YSMPRRRNSA-N 0 0 467.521 5.708 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1OC ZINC000018276474 556318363 /nfs/dbraw/zinc/31/83/63/556318363.db2.gz DMSHKABARRUGQC-PMERELPUSA-N 0 0 496.607 6.090 50 30 JKEARN O=C(c1cccs1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1cccs1 ZINC000018283384 556318689 /nfs/dbraw/zinc/31/86/89/556318689.db2.gz WVUWJNXSRREKBS-UZTOHYMASA-N 0 0 482.630 7.024 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC13CC4CC(CC(C4)C1)C3)[C@H]2c1ccccc1 ZINC000018283913 556318711 /nfs/dbraw/zinc/31/87/11/556318711.db2.gz GHJRSVXUXSRDAC-WGEKEBQTSA-N 0 0 495.667 6.981 50 30 JKEARN C=CCN(CC(=O)Nc1cccc2ccccc21)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000013114324 556318864 /nfs/dbraw/zinc/31/88/64/556318864.db2.gz CYDIBVCNIVYDOQ-UHFFFAOYSA-N 0 0 482.911 5.327 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccccc1Cl ZINC000018286277 556318991 /nfs/dbraw/zinc/31/89/91/556318991.db2.gz GUNMMQMLQKUBAC-NDEPHWFRSA-N 0 0 471.000 6.726 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)c3ccccc3)[C@H]2c2c[nH]c3ccccc32)C1 ZINC000018322587 556319236 /nfs/dbraw/zinc/31/92/36/556319236.db2.gz SMLFIUCOHLDJME-NDEPHWFRSA-N 0 0 461.565 6.625 50 30 biogenic JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1ccncc1 ZINC000018286766 556319330 /nfs/dbraw/zinc/31/93/30/556319330.db2.gz MLASCQDFELZPIC-MNNSJKJDSA-N 0 0 465.597 6.300 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1c(F)cccc1Cl ZINC000018322852 556319332 /nfs/dbraw/zinc/31/93/32/556319332.db2.gz CEXXYICJEKMXLY-NDEPHWFRSA-N 0 0 488.990 6.865 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 ZINC000018324821 556319567 /nfs/dbraw/zinc/31/95/67/556319567.db2.gz JKWFDVALGZISNT-LJAQVGFWSA-N 0 0 452.598 6.554 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000018324929 556319857 /nfs/dbraw/zinc/31/98/57/556319857.db2.gz DMWDXODJVBEXCB-PPHZAIPVSA-N 0 0 457.599 5.735 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000018324932 556319906 /nfs/dbraw/zinc/31/99/06/556319906.db2.gz DMWDXODJVBEXCB-WINIVTDRSA-N 0 0 457.599 5.735 50 30 JKEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(C(F)(F)F)c2)c1 ZINC000013117756 556329160 /nfs/dbraw/zinc/32/91/60/556329160.db2.gz BDWKZQXKDVFYRV-UHFFFAOYSA-N 0 0 491.487 5.315 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 ZINC000013120306 556332753 /nfs/dbraw/zinc/33/27/53/556332753.db2.gz CKSCQMZIXQMQRR-HHHXNRCGSA-N 0 0 491.547 5.143 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nnc(CC(C)C)s2)ccc1Cl ZINC000013120809 556334431 /nfs/dbraw/zinc/33/44/31/556334431.db2.gz ZSINVOMILFPQKA-UHFFFAOYSA-N 0 0 491.038 5.024 50 30 JKEARN O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1 ZINC000028635315 556338732 /nfs/dbraw/zinc/33/87/32/556338732.db2.gz YOLKEKNTCBWPSD-VOMDNODZSA-N 0 0 464.153 5.843 50 30 in-vitro JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000019312930 556339825 /nfs/dbraw/zinc/33/98/25/556339825.db2.gz QIRWFVOSDBEAIQ-RUZDIDTESA-N 0 0 461.558 5.051 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 ZINC000019315247 556340496 /nfs/dbraw/zinc/34/04/96/556340496.db2.gz VDQHMGHQVLZSMN-OAQYLSRUSA-N 0 0 458.396 5.539 50 30 JKEARN CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccs1 ZINC000013127322 556343078 /nfs/dbraw/zinc/34/30/78/556343078.db2.gz VQNMHSMVRBJMQR-ZDUSSCGKSA-N 0 0 457.650 5.348 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2Cc2ccccc2)c1 ZINC000013127625 556344170 /nfs/dbraw/zinc/34/41/70/556344170.db2.gz NCLPEXIJEKJQNV-UHFFFAOYSA-N 0 0 489.988 5.161 50 30 JKEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc3cc(Cl)ccc3s2)c1C#N ZINC000013128167 556346516 /nfs/dbraw/zinc/34/65/16/556346516.db2.gz NCLSIQHDWMXNLA-HNNXBMFYSA-N 0 0 461.012 5.150 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)NCc2cccc(Cl)c2)c1 ZINC000013128529 556347974 /nfs/dbraw/zinc/34/79/74/556347974.db2.gz LTBWXWRQBHGXKU-UHFFFAOYSA-N 0 0 475.397 5.305 50 30 JKEARN COc1cc(CN=Nc2nc3ccc(Cl)cc3c(-c3ccccc3)n2)cc(Br)c1OC ZINC000013128644 556348318 /nfs/dbraw/zinc/34/83/18/556348318.db2.gz AUBZWUPPNYXWPZ-LGJNPRDNSA-N 0 0 497.780 6.176 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019535832 556352957 /nfs/dbraw/zinc/35/29/57/556352957.db2.gz CBTKHNLMBZYBIA-HSZRJFAPSA-N 0 0 481.976 5.402 50 30 JKEARN COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019535834 556353054 /nfs/dbraw/zinc/35/30/54/556353054.db2.gz CBTKHNLMBZYBIA-QHCPKHFHSA-N 0 0 481.976 5.402 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019535391 556353081 /nfs/dbraw/zinc/35/30/81/556353081.db2.gz ULOGFCDRQJWMRP-JOCHJYFZSA-N 0 0 473.997 5.534 50 30 JKEARN COc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000013130900 556356465 /nfs/dbraw/zinc/35/64/65/556356465.db2.gz NSJYMMUIVFBAQL-PXXPDPNMSA-N 0 0 468.546 5.204 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)nnc1C1CCCCC1 ZINC000013131127 556356867 /nfs/dbraw/zinc/35/68/67/556356867.db2.gz HHUUWWMPGCHGKC-UHFFFAOYSA-N 0 0 492.645 5.682 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccc(Cl)cc3)C2)c1 ZINC000013131929 556358529 /nfs/dbraw/zinc/35/85/29/556358529.db2.gz KUWUYCRBXSUNMO-VLIAUNLRSA-N 0 0 474.870 5.375 50 30 JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000019703168 556360622 /nfs/dbraw/zinc/36/06/22/556360622.db2.gz COCUESNLFPKATM-FJSMHENMSA-N 0 0 454.611 5.883 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000019708217 556361482 /nfs/dbraw/zinc/36/14/82/556361482.db2.gz OWSPRVUOAYYUNY-UHFFFAOYSA-N 0 0 488.367 5.947 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccccc1OC ZINC000013134194 556362141 /nfs/dbraw/zinc/36/21/41/556362141.db2.gz STMCCALRANZAAY-UHFFFAOYSA-N 0 0 497.624 5.998 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019760493 556366295 /nfs/dbraw/zinc/36/62/95/556366295.db2.gz FLWOOBRCULHABD-IDISGSTGSA-N 0 0 457.570 5.630 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019760458 556366444 /nfs/dbraw/zinc/36/64/44/556366444.db2.gz TYADCZUONSYQFA-IDISGSTGSA-N 0 0 486.568 5.832 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000019761232 556366862 /nfs/dbraw/zinc/36/68/62/556366862.db2.gz ASLDUKCWEUMMEJ-AMBFMVRQSA-N 0 0 484.423 6.697 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccncc2)cc1 ZINC000019761003 556366866 /nfs/dbraw/zinc/36/68/66/556366866.db2.gz ZNSRYKOOOBMWBH-KDYSTLNUSA-N 0 0 472.585 5.328 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000019761960 556367048 /nfs/dbraw/zinc/36/70/48/556367048.db2.gz YTUDVERPOMYTCB-FQRUVTKNSA-N 0 0 480.004 5.909 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019762203 556367177 /nfs/dbraw/zinc/36/71/77/556367177.db2.gz HGNDQIPXSAHXRX-HOYKHHGWSA-N 0 0 480.948 5.561 50 30 JKEARN N#Cc1ccccc1NC(=O)c1sc(Nc2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c1N ZINC000013136611 556367348 /nfs/dbraw/zinc/36/73/48/556367348.db2.gz QKSRFKFARBTTIZ-JOCHJYFZSA-N 0 0 487.972 5.248 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019762406 556367463 /nfs/dbraw/zinc/36/74/63/556367463.db2.gz ZHHJIELRLNMQFU-IBVKSMDESA-N 0 0 477.004 5.973 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC ZINC000019770186 556367733 /nfs/dbraw/zinc/36/77/33/556367733.db2.gz UPKUJPCIYRQYEF-SZCFDOLESA-N 0 0 475.585 5.407 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019770290 556367802 /nfs/dbraw/zinc/36/78/02/556367802.db2.gz CYEPKAHOMLCHJH-QYBDOPJKSA-N 0 0 462.977 5.582 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019770288 556367822 /nfs/dbraw/zinc/36/78/22/556367822.db2.gz CYEPKAHOMLCHJH-DWXRJYCRSA-N 0 0 462.977 5.582 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019770817 556368224 /nfs/dbraw/zinc/36/82/24/556368224.db2.gz LIIWWSCGTQIXCM-AREMUKBSSA-N 0 0 475.585 5.094 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772360 556368815 /nfs/dbraw/zinc/36/88/15/556368815.db2.gz YOIFMLFYOVWMCB-YCRPNKLZSA-N 0 0 463.496 5.032 50 30 biogenic JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000019771467 556368868 /nfs/dbraw/zinc/36/88/68/556368868.db2.gz JKKBXKAROXUOPZ-SSOJOUAXSA-N 0 0 481.976 5.282 50 30 JKEARN O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019774557 556369134 /nfs/dbraw/zinc/36/91/34/556369134.db2.gz CBCVLTBHWKCLGT-UHFFFAOYSA-N 0 0 456.589 5.634 50 30 JKEARN O=[N+]([O-])c1ccc(N=NCc2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)nc1 ZINC000030803259 556374781 /nfs/dbraw/zinc/37/47/81/556374781.db2.gz PNGBIGFDWPAJHE-FSGOGVSDSA-N 0 0 459.509 6.561 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000019798250 556375938 /nfs/dbraw/zinc/37/59/38/556375938.db2.gz KXJXIBGCYRNHSK-PIKZIKFNSA-N 0 0 487.596 5.551 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000019798671 556376087 /nfs/dbraw/zinc/37/60/87/556376087.db2.gz AHZWYDUEOASUBI-IVZQSRNASA-N 0 0 476.787 6.181 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000019798673 556376232 /nfs/dbraw/zinc/37/62/32/556376232.db2.gz AHZWYDUEOASUBI-QRQCRPRQSA-N 0 0 476.787 6.181 50 30 JKEARN C=CCOc1c(Cl)cc([C@@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1OC ZINC000019804677 556378990 /nfs/dbraw/zinc/37/89/90/556378990.db2.gz BCVGIVIXOKVRQG-NRFANRHFSA-N 0 0 465.933 5.045 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019805197 556379082 /nfs/dbraw/zinc/37/90/82/556379082.db2.gz OBOBVQFXDFJQQX-KMRXNPHXSA-N 0 0 485.580 5.653 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019805408 556379398 /nfs/dbraw/zinc/37/93/98/556379398.db2.gz ZLRWBVRNJWNASS-IDISGSTGSA-N 0 0 486.568 5.832 50 30 JKEARN N#Cc1c(N)nc(SCc2ccc(Cl)cc2)c(C#N)c1-c1ccc(Br)cc1 ZINC000019805691 556379502 /nfs/dbraw/zinc/37/95/02/556379502.db2.gz DLSWKNOSYPJLOO-UHFFFAOYSA-N 0 0 455.768 5.782 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 ZINC000019809001 556380261 /nfs/dbraw/zinc/38/02/61/556380261.db2.gz WBORJUFEOBSVPB-QMHKHESXSA-N 0 0 473.685 5.776 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 ZINC000019809003 556380333 /nfs/dbraw/zinc/38/03/33/556380333.db2.gz WBORJUFEOBSVPB-HJPURHCSSA-N 0 0 473.685 5.776 50 30 JKEARN C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)C(c4ccccc4)c4ccccc4)n3)cc21 ZINC000019820181 556389124 /nfs/dbraw/zinc/38/91/24/556389124.db2.gz MNKONYSTZXXWKL-UHFFFAOYSA-N 0 0 481.577 5.492 50 30 JKEARN CCOc1ccc([C@]2(C(=O)O[C@@H](C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1 ZINC000031333207 556396133 /nfs/dbraw/zinc/39/61/33/556396133.db2.gz CGTWCAVZZBLHQH-ZCYQVOJMSA-N 0 0 482.363 6.501 50 30 in-vitro JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2F)cc1 ZINC000019830885 556398072 /nfs/dbraw/zinc/39/80/72/556398072.db2.gz IALJCBWTJKHTMS-UZTOHYMASA-N 0 0 475.560 5.682 50 30 JKEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)[C@H](Sc1ccccc1)c1ccccc1 ZINC000031796410 556404783 /nfs/dbraw/zinc/40/47/83/556404783.db2.gz ZJRQXXOXGPKHGQ-RUZDIDTESA-N 0 0 485.588 5.048 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccc(N(C)C)cc3)sc2NC(=O)c2ccc(F)cc2)cc1 ZINC000031829214 556408422 /nfs/dbraw/zinc/40/84/22/556408422.db2.gz VJQFXWYQVZNAJP-NTFVMDSBSA-N 0 0 473.577 6.022 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1O ZINC000032112037 556420847 /nfs/dbraw/zinc/42/08/47/556420847.db2.gz HXXVTJVHYQZFNI-LGJNPRDNSA-N 0 0 479.330 6.221 50 30 JKEARN Brc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(/C=N\n3cnnc3)cc2)cc1 ZINC000032120381 556425979 /nfs/dbraw/zinc/42/59/79/556425979.db2.gz SGASLFZECLGWMB-CGNQLUSGSA-N 0 0 471.362 5.279 50 30 JKEARN O=C1/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000032124783 556427851 /nfs/dbraw/zinc/42/78/51/556427851.db2.gz IYDLTVQWVIPTNA-RKTIASQZSA-N 0 0 486.612 7.341 50 30 JKEARN N#Cc1cccc(COc2cccc(NC(=O)CSc3nncn3-c3cccc(Cl)c3)c2)c1 ZINC000032290586 556434368 /nfs/dbraw/zinc/43/43/68/556434368.db2.gz WOYIAVFWQUOVEH-UHFFFAOYSA-N 0 0 475.961 5.102 50 30 JKEARN CN(/N=C\c1ccc(F)cc1)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000032496206 556436778 /nfs/dbraw/zinc/43/67/78/556436778.db2.gz HCKLFAVSZBITKD-YUMHPJSZSA-N 0 0 461.338 6.183 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1-c1ccco1)CC/C2=C/c1ccco1 ZINC000032625333 556454943 /nfs/dbraw/zinc/45/49/43/556454943.db2.gz QKFMIRLRJZNFLO-SSZFMOIBSA-N 0 0 471.513 6.163 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cn(C(=O)c3ccco3)c3ccccc13)C2=O)c1ccco1 ZINC000032634048 556454948 /nfs/dbraw/zinc/45/49/48/556454948.db2.gz STIKFUQFHLIDMF-CFRMEGHHSA-N 0 0 465.417 5.351 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000032655150 556466205 /nfs/dbraw/zinc/46/62/05/556466205.db2.gz RMPMUWXMXLJUDN-LJQANCHMSA-N 0 0 467.953 5.419 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)COc3ccc(NC(=O)c4ccccc4Cl)cc3)sc2C1 ZINC000032666296 556466737 /nfs/dbraw/zinc/46/67/37/556466737.db2.gz SQMMNVYVTJXZMG-HNNXBMFYSA-N 0 0 479.989 5.668 50 30 JKEARN C=CCn1c(Sc2nc(-c3ccncc3)nc3ccccc32)nnc1-c1ccccc1OC ZINC000032899824 556527781 /nfs/dbraw/zinc/52/77/81/556527781.db2.gz KKRYSDPNPFBABR-UHFFFAOYSA-N 0 0 452.543 5.296 50 30 JKEARN CC(C)n1cc(-c2c3cc(F)ccc3oc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc(C#N)c1=O ZINC000032913482 556538091 /nfs/dbraw/zinc/53/80/91/556538091.db2.gz SWMZDLKUPWGYKB-UHFFFAOYSA-N 0 0 460.421 5.014 50 30 JKEARN N#CCc1ccc(Oc2ccc(NC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)cn2)cc1 ZINC000032915458 556539039 /nfs/dbraw/zinc/53/90/39/556539039.db2.gz BAZIIDPKXDDFSP-UHFFFAOYSA-N 0 0 499.577 5.079 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000032916752 556540984 /nfs/dbraw/zinc/54/09/84/556540984.db2.gz ZZBQYXPVSQBNIO-SSDVNMTOSA-N 0 0 470.425 6.909 50 30 JKEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(N3CCCCCC3)n2)cc1 ZINC000032929301 556545683 /nfs/dbraw/zinc/54/56/83/556545683.db2.gz HAFPYKBDCRJSSB-IWIPYMOSSA-N 0 0 466.933 5.003 50 30 JKEARN COc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943039 556553451 /nfs/dbraw/zinc/55/34/51/556553451.db2.gz YDONWTSSYDCCQC-UHFFFAOYSA-N 0 0 476.964 5.279 50 30 biogenic JKEARN CCOc1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943051 556553478 /nfs/dbraw/zinc/55/34/78/556553478.db2.gz WVEIAWZTPFRLJN-UHFFFAOYSA-N 0 0 460.965 5.661 50 30 JKEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943129 556553593 /nfs/dbraw/zinc/55/35/93/556553593.db2.gz DLOJKZGABSRMBJ-UHFFFAOYSA-N 0 0 489.417 5.988 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)cc2)cc1OCC ZINC000032943153 556553871 /nfs/dbraw/zinc/55/38/71/556553871.db2.gz XVVKIRBIKCTATR-UHFFFAOYSA-N 0 0 488.563 5.545 50 30 JKEARN Cc1ccccc1NC(=NC(=O)c1cccc(Br)c1)NCCc1c[nH]c2ccccc12 ZINC000032943158 556554027 /nfs/dbraw/zinc/55/40/27/556554027.db2.gz RBYSXBJAHPDLDY-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN COc1ccc(NC(=NC(=O)c2ccc(F)c(Cl)c2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943213 556554169 /nfs/dbraw/zinc/55/41/69/556554169.db2.gz KKBWTZQDHRHHJD-UHFFFAOYSA-N 0 0 494.954 5.418 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1Cl)NCCc1c[nH]c2ccccc12 ZINC000032943236 556554177 /nfs/dbraw/zinc/55/41/77/556554177.db2.gz GWMBFRSCBHSYQE-UHFFFAOYSA-N 0 0 460.965 5.661 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C)c(F)c1)NCCc1c[nH]c2ccccc12 ZINC000032943239 556554184 /nfs/dbraw/zinc/55/41/84/556554184.db2.gz MITAZLHMUQBAAK-UHFFFAOYSA-N 0 0 458.537 5.455 50 30 JKEARN Cc1c(Cl)cccc1NC(=NC(=O)c1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943304 556554377 /nfs/dbraw/zinc/55/43/77/556554377.db2.gz IBKBDXRWWKDDCW-UHFFFAOYSA-N 0 0 465.384 6.224 50 30 JKEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(Cl)c2C)c1 ZINC000032943303 556554383 /nfs/dbraw/zinc/55/43/83/556554383.db2.gz SRYWLIUJPJFPPJ-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(Cl)ccc2OC)cc1 ZINC000032943297 556554390 /nfs/dbraw/zinc/55/43/90/556554390.db2.gz OYFNLZZKUPOADW-UHFFFAOYSA-N 0 0 490.991 5.669 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1ccc(F)cc1 ZINC000032943267 556554426 /nfs/dbraw/zinc/55/44/26/556554426.db2.gz BSVVJTQCLYHGMK-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Br)cc2)cc1F ZINC000032943270 556554448 /nfs/dbraw/zinc/55/44/48/556554448.db2.gz HMGNREXGOLVVHS-UHFFFAOYSA-N 0 0 493.380 5.819 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)ccc2C)cc1 ZINC000032943335 556554800 /nfs/dbraw/zinc/55/48/00/556554800.db2.gz HXAQXDHSNWZJBA-UHFFFAOYSA-N 0 0 454.574 5.624 50 30 JKEARN COc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943395 556555035 /nfs/dbraw/zinc/55/50/35/556555035.db2.gz DIQSRJBGAUHDTO-UHFFFAOYSA-N 0 0 481.383 5.924 50 30 JKEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943407 556555099 /nfs/dbraw/zinc/55/50/99/556555099.db2.gz FAHQLDOCUBHGKB-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2ccccc2Br)NCCc2c[nH]c3ccccc23)c1C ZINC000032943445 556555129 /nfs/dbraw/zinc/55/51/29/556555129.db2.gz RQEZMXBILIHUSY-UHFFFAOYSA-N 0 0 489.417 5.988 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2)c1ccc(F)c(Cl)c1 ZINC000032943494 556555388 /nfs/dbraw/zinc/55/53/88/556555388.db2.gz VDZLCMARMDWFKN-UHFFFAOYSA-N 0 0 492.938 5.172 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(F)c1)c1ccc(F)c(Cl)c1 ZINC000032943473 556555468 /nfs/dbraw/zinc/55/54/68/556555468.db2.gz ZIJAXEHSLGUWHN-UHFFFAOYSA-N 0 0 452.892 5.540 50 30 JKEARN COc1cc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c[nH]c3ccccc23)cc(OC)c1 ZINC000032943483 556555483 /nfs/dbraw/zinc/55/54/83/556555483.db2.gz ZHSZVUVOKCFAMF-UHFFFAOYSA-N 0 0 474.536 5.073 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)N2CCN(Cc3cccc(F)c3)CC2)c1 ZINC000032946404 556561365 /nfs/dbraw/zinc/56/13/65/556561365.db2.gz STENKQOKTLAODH-UHFFFAOYSA-N 0 0 462.544 5.008 50 30 JKEARN C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000032957723 556571059 /nfs/dbraw/zinc/57/10/59/556571059.db2.gz YIKLGGKYGICCCN-QZTJIDSGSA-N 0 0 497.624 5.224 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253530625 560038725 /nfs/dbraw/zinc/03/87/25/560038725.db2.gz ODSSDTBFHAYYMD-HMPDFDEISA-N 0 0 468.766 8.596 50 30 biogenic,in-vitro JKEARN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1 ZINC000239338849 560040594 /nfs/dbraw/zinc/04/05/94/560040594.db2.gz LHVOTBCQBLBMAB-ZFTGXQRJSA-N 0 0 482.705 6.709 50 30 biogenic,in-vitro JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2OC)cc1 ZINC000008438763 562939288 /nfs/dbraw/zinc/93/92/88/562939288.db2.gz OSFUKKXMEAGNGB-AREMUKBSSA-N 0 0 482.536 5.006 50 30 JKEARN CCCCS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N ZINC000008589843 562942426 /nfs/dbraw/zinc/94/24/26/562942426.db2.gz CSJLMFMYODEAKJ-UHFFFAOYSA-N 0 0 455.377 5.624 50 30 aggregator JKEARN CCCC[S@](=O)C[C@@H](O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000008589854 562942433 /nfs/dbraw/zinc/94/24/33/562942433.db2.gz YMBOMXDJQKIYJD-AUSOSSAASA-N 0 0 480.655 5.298 50 30 JKEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN2CC1 ZINC000008590883 562942730 /nfs/dbraw/zinc/94/27/30/562942730.db2.gz UFIWHHIYQMCRRV-UHFFFAOYSA-N 0 0 452.889 5.054 50 30 JKEARN CC[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1C1CCCCC1)N(C)C ZINC000008685140 562952327 /nfs/dbraw/zinc/95/23/27/562952327.db2.gz LLHYUECVYJJZJW-IBGZPJMESA-N 0 0 461.035 5.052 50 30 JKEARN OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000038141477 563131223 /nfs/dbraw/zinc/13/12/23/563131223.db2.gz JJUBFBTUBACDHW-UHFFFAOYSA-N 0 0 464.115 5.378 50 30 in-vitro JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000038148510 563131891 /nfs/dbraw/zinc/13/18/91/563131891.db2.gz LCYUMJIXWCZITH-ZGSUXBTKSA-N 0 0 468.726 7.934 50 30 biogenic JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1OC ZINC000008430623 569589441 /nfs/dbraw/zinc/58/94/41/569589441.db2.gz CFZKWFHFGHRPIT-XDBZFTIUSA-N 0 0 474.988 6.727 50 30 JKEARN CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 ZINC000008433409 569589554 /nfs/dbraw/zinc/58/95/54/569589554.db2.gz KXFXNXISPLXODW-UHFFFAOYSA-N 0 0 489.494 6.298 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008433209 569589600 /nfs/dbraw/zinc/58/96/00/569589600.db2.gz YYVVBIYFXOXIAY-SANMLTNESA-N 0 0 484.596 6.259 50 30 JKEARN N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCC(Cc2ccccc2)CC1 ZINC000008433315 569589637 /nfs/dbraw/zinc/58/96/37/569589637.db2.gz ORLMRZGNAFXDHH-UHFFFAOYSA-N 0 0 452.352 5.347 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC ZINC000008438704 569589686 /nfs/dbraw/zinc/58/96/86/569589686.db2.gz AWPBPUVSNVWYEJ-AREMUKBSSA-N 0 0 482.536 5.006 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000008439412 569589856 /nfs/dbraw/zinc/58/98/56/569589856.db2.gz URPXWRXKIAHVLI-AREMUKBSSA-N 0 0 475.585 5.312 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000008440123 569590038 /nfs/dbraw/zinc/59/00/38/569590038.db2.gz RVSVIMCBUBREHN-KDYSTLNUSA-N 0 0 465.553 5.091 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 ZINC000008440713 569590149 /nfs/dbraw/zinc/59/01/49/569590149.db2.gz KASGLOTURQDTTG-XMMPIXPASA-N 0 0 469.965 5.597 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000008440772 569590160 /nfs/dbraw/zinc/59/01/60/569590160.db2.gz IJLFFQIPUGXBIR-OAQYLSRUSA-N 0 0 482.330 5.219 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3c(C)ccc4ccccc43)n2)cc1 ZINC000008441321 569590230 /nfs/dbraw/zinc/59/02/30/569590230.db2.gz GRKCRJQAXGSSTO-UHFFFAOYSA-N 0 0 499.639 7.788 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000008441330 569590262 /nfs/dbraw/zinc/59/02/62/569590262.db2.gz HKDHSVQKWMZGSU-UHFFFAOYSA-N 0 0 464.634 7.886 50 30 JKEARN CC(C)(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccccc3)c2C#N)cc1 ZINC000008441196 569590292 /nfs/dbraw/zinc/59/02/92/569590292.db2.gz LGJGETWGJRSZKS-UHFFFAOYSA-N 0 0 462.618 7.560 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)s1 ZINC000008441693 569590391 /nfs/dbraw/zinc/59/03/91/569590391.db2.gz VODSQSNBIQTBJQ-DEOSSOPVSA-N 0 0 472.006 5.738 50 30 JKEARN CCc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccc(OC)cc2)c1C#N ZINC000008441450 569590421 /nfs/dbraw/zinc/59/04/21/569590421.db2.gz RICVJWDSDTYXDN-UHFFFAOYSA-N 0 0 493.632 6.898 50 30 JKEARN CCCOc1ccccc1[C@@H]1CC(=O)C2C(=Nc3ccccc3N(C(C)=O)[C@@H]2c2ccc(OC)cc2)C1 ZINC000008445114 569590600 /nfs/dbraw/zinc/59/06/00/569590600.db2.gz PJBRAPMNULBSBF-WKRVVKTRSA-N 0 0 496.607 6.405 50 30 JKEARN CCCCOc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccccc3)C2)cc1 ZINC000008445140 569590614 /nfs/dbraw/zinc/59/06/14/569590614.db2.gz HOLOEFBGAKBNJW-QXNWPYRLSA-N 0 0 480.608 6.786 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3C)n2)cc1 ZINC000008445847 569590621 /nfs/dbraw/zinc/59/06/21/569590621.db2.gz FLPNTVPCPYRVCN-UHFFFAOYSA-N 0 0 493.632 7.034 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC3CCCCC3)c2C#N)cc1OC ZINC000008445845 569590679 /nfs/dbraw/zinc/59/06/79/569590679.db2.gz YMBCUJDSKODQRF-UHFFFAOYSA-N 0 0 458.627 7.285 50 30 JKEARN CC(C)Oc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1 ZINC000008454343 569591316 /nfs/dbraw/zinc/59/13/16/569591316.db2.gz KFAXGKXUMUTOQD-UHFFFAOYSA-N 0 0 467.594 6.753 50 30 JKEARN C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O ZINC000008461779 569591713 /nfs/dbraw/zinc/59/17/13/569591713.db2.gz JWDXCGIVWIVQDZ-BUVRLJJBSA-N 0 0 470.550 5.144 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(CCCOC)c2C)nc2scc(-c3ccco3)c2c1=O ZINC000008668915 569592819 /nfs/dbraw/zinc/59/28/19/569592819.db2.gz IQDMTQRLTVFRLZ-UHFFFAOYSA-N 0 0 497.642 5.334 50 30 JKEARN CCOc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1OCC ZINC000008694757 569593333 /nfs/dbraw/zinc/59/33/33/569593333.db2.gz TVACEUUYLGKDOZ-OVVQPSECSA-N 0 0 469.549 5.602 50 30 JKEARN Fc1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1 ZINC000008695511 569593526 /nfs/dbraw/zinc/59/35/26/569593526.db2.gz NBJXCQBBFYGBMD-OGLMXYFKSA-N 0 0 465.492 6.204 50 30 JKEARN CS(=O)(=O)c1ccc(-c2cc(-c3ccc(C#N)cc3)c3cnn(C4CCCCC4)c3n2)cc1 ZINC000008704044 569593751 /nfs/dbraw/zinc/59/37/51/569593751.db2.gz HUAHJRRQLDRTDY-UHFFFAOYSA-N 0 0 456.571 5.546 50 30 JKEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1cccc(Cl)c1 ZINC000008705857 569594170 /nfs/dbraw/zinc/59/41/70/569594170.db2.gz SBZLCJOQBFHSEA-UHFFFAOYSA-N 0 0 495.008 5.281 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 ZINC000008711628 569596078 /nfs/dbraw/zinc/59/60/78/569596078.db2.gz NAERPBOLZDMKDH-VUDXFGETSA-N 0 0 467.900 5.505 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000008715697 569596393 /nfs/dbraw/zinc/59/63/93/569596393.db2.gz LVKQLPKRJPJTMJ-HSZRJFAPSA-N 0 0 468.578 6.377 50 30 JKEARN C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 ZINC000008719509 569597537 /nfs/dbraw/zinc/59/75/37/569597537.db2.gz KDVREVPYTQIVNA-QGZVFWFLSA-N 0 0 486.622 5.732 50 30 JKEARN COCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccccc1 ZINC000008722250 569598911 /nfs/dbraw/zinc/59/89/11/569598911.db2.gz MAJOEHTXSZKBGX-IPLYMLRXSA-N 0 0 497.414 6.350 50 30 JKEARN COC(=O)c1cc(-c2ccc(CN=Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)ccc1Cl ZINC000008722629 569599054 /nfs/dbraw/zinc/59/90/54/569599054.db2.gz OIWXGIFWBBYUII-HBRQFSJYSA-N 0 0 494.750 6.408 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000008726840 569600969 /nfs/dbraw/zinc/60/09/69/569600969.db2.gz HLURBQZTKZAFSY-KUHUBIRLSA-N 0 0 486.391 5.103 50 30 JKEARN O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=NN=c3nc4[nH]onc-4nc3NC3CCCCC3)o2)c1 ZINC000008732611 569601578 /nfs/dbraw/zinc/60/15/78/569601578.db2.gz HSXGLZXGOVFDLF-FOKLQQMPSA-N 0 0 482.888 5.025 50 30 JKEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 ZINC000008733546 569601673 /nfs/dbraw/zinc/60/16/73/569601673.db2.gz YKCSMYQSYOJDTJ-OAQYLSRUSA-N 0 0 467.949 5.019 50 30 JKEARN O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccncc2)o1)c1ccc(Cl)cc1 ZINC000008737833 569602100 /nfs/dbraw/zinc/60/21/00/569602100.db2.gz ZOBGHXNIJVNQQI-LHLOQNFPSA-N 0 0 480.893 5.094 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCc1c(C)nn(CC)c1C ZINC000032971645 569603784 /nfs/dbraw/zinc/60/37/84/569603784.db2.gz APPUDQIZDUPOSB-UHFFFAOYSA-N 0 0 459.638 5.778 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cc(C)ccc2OC)c1C ZINC000032971663 569603818 /nfs/dbraw/zinc/60/38/18/569603818.db2.gz HJEWWTDJDYGZTF-UHFFFAOYSA-N 0 0 475.637 5.532 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2c(C)nn(CC)c2C)c1 ZINC000032971639 569603842 /nfs/dbraw/zinc/60/38/42/569603842.db2.gz WOUUIGQWESYXTN-UHFFFAOYSA-N 0 0 459.638 5.778 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(C(C)C)cc2)c1C ZINC000032971636 569603847 /nfs/dbraw/zinc/60/38/47/569603847.db2.gz KQLRENICTRHFCD-UHFFFAOYSA-N 0 0 473.665 6.339 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2cc(C)ccc2C)cc1OCC ZINC000032971973 569604009 /nfs/dbraw/zinc/60/40/09/569604009.db2.gz JZMHGQFXIGFDTH-UHFFFAOYSA-N 0 0 491.636 5.332 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2cccc(C)c2C)cc1OCC ZINC000032971984 569604027 /nfs/dbraw/zinc/60/40/27/569604027.db2.gz PJGLGALXLIJJTA-UHFFFAOYSA-N 0 0 491.636 5.332 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2ccc(C)cc2C)cc1OCC ZINC000032971971 569604036 /nfs/dbraw/zinc/60/40/36/569604036.db2.gz LPPWXKXNUISSKE-UHFFFAOYSA-N 0 0 491.636 5.332 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2cc(C)cc(C)c2)cc1OCC ZINC000032971982 569604050 /nfs/dbraw/zinc/60/40/50/569604050.db2.gz HFGLMUCOEJWZFV-UHFFFAOYSA-N 0 0 491.636 5.332 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(OC)c2OC)Nc2ccc(C(C)C)cc2)c1C ZINC000032972002 569604051 /nfs/dbraw/zinc/60/40/51/569604051.db2.gz KRJNARVTDRPCEM-UHFFFAOYSA-N 0 0 477.609 5.059 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Cl)Nc2ccc(C(C)C)cc2)c1C ZINC000032972153 569604138 /nfs/dbraw/zinc/60/41/38/569604138.db2.gz VQAMTCCIDCPYFX-UHFFFAOYSA-N 0 0 452.002 5.695 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Cl)Nc2cc(Cl)ccc2OC)c1C ZINC000032972146 569604179 /nfs/dbraw/zinc/60/41/79/569604179.db2.gz KQJZOICHXUZDKR-UHFFFAOYSA-N 0 0 474.392 5.233 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(Br)cc2)c1C ZINC000032972181 569604180 /nfs/dbraw/zinc/60/41/80/569604180.db2.gz ZYYALEHZPXVKDB-UHFFFAOYSA-N 0 0 486.389 5.128 50 30 JKEARN CCOc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972309 569604275 /nfs/dbraw/zinc/60/42/75/569604275.db2.gz SBUHQNJIKKINNY-UHFFFAOYSA-N 0 0 461.610 5.131 50 30 JKEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1cccc(Cl)c1C ZINC000032972605 569604359 /nfs/dbraw/zinc/60/43/59/569604359.db2.gz QXYYHNFRYMAPDY-UHFFFAOYSA-N 0 0 488.817 5.159 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2ccccc2OCC)c(C)n1 ZINC000032972780 569604469 /nfs/dbraw/zinc/60/44/69/569604469.db2.gz OGDWNOAINXVDIP-UHFFFAOYSA-N 0 0 498.425 5.161 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(Br)cc2)c(C)n1 ZINC000032972809 569604477 /nfs/dbraw/zinc/60/44/77/569604477.db2.gz GFKIAOOZSFYMBI-UHFFFAOYSA-N 0 0 482.426 5.379 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccccc2OCC)c(C)n1 ZINC000032972771 569604486 /nfs/dbraw/zinc/60/44/86/569604486.db2.gz ZLIOLXXKVPAPHC-UHFFFAOYSA-N 0 0 453.974 5.052 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2ccccc2C)c(C)n1 ZINC000032972800 569604492 /nfs/dbraw/zinc/60/44/92/569604492.db2.gz QQHZCVMFZGSLGR-UHFFFAOYSA-N 0 0 468.399 5.071 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972866 569604563 /nfs/dbraw/zinc/60/45/63/569604563.db2.gz MUSCOEVQGVTQEM-UHFFFAOYSA-N 0 0 459.638 5.914 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(C(C)C)cc2)c(C)n1 ZINC000032972912 569604565 /nfs/dbraw/zinc/60/45/65/569604565.db2.gz SGIQAGHBQVGCID-UHFFFAOYSA-N 0 0 460.626 5.189 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(C(C)C)cc2)c(C)n1 ZINC000032972914 569604579 /nfs/dbraw/zinc/60/45/79/569604579.db2.gz CCUHMSQISQQXAQ-UHFFFAOYSA-N 0 0 452.002 5.776 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2cccc(Br)c2)c(C)n1 ZINC000032973108 569604624 /nfs/dbraw/zinc/60/46/24/569604624.db2.gz XCUQIXALGLTKSL-UHFFFAOYSA-N 0 0 468.399 5.071 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973015 569604653 /nfs/dbraw/zinc/60/46/53/569604653.db2.gz DOFBIXRYUYELMA-UHFFFAOYSA-N 0 0 482.426 5.379 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(Cl)cc2C)c(C)n1 ZINC000032973116 569604696 /nfs/dbraw/zinc/60/46/96/569604696.db2.gz ZTIIDMOKZWAYRQ-UHFFFAOYSA-N 0 0 458.393 5.615 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cc(Cl)ccc2C)c1C ZINC000032973163 569604712 /nfs/dbraw/zinc/60/47/12/569604712.db2.gz NKDGCXLMMCQUSU-UHFFFAOYSA-N 0 0 469.992 5.370 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(C(C)C)cc2)c1C ZINC000032973290 569604812 /nfs/dbraw/zinc/60/48/12/569604812.db2.gz RAWQLEMFAOZBLV-UHFFFAOYSA-N 0 0 463.601 5.531 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Br)Nc2cccc(C)c2)c1C ZINC000032973274 569604858 /nfs/dbraw/zinc/60/48/58/569604858.db2.gz COSVVLZALNUGBS-UHFFFAOYSA-N 0 0 482.426 5.031 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)c(F)c2)Nc2ccc(C(C)C)cc2)c1C ZINC000032973284 569604864 /nfs/dbraw/zinc/60/48/64/569604864.db2.gz JSHDXEUVFGWGSM-UHFFFAOYSA-N 0 0 467.564 5.362 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2cccc(Cl)c2)c1C ZINC000032973294 569604875 /nfs/dbraw/zinc/60/48/75/569604875.db2.gz IKFWIPJSHZSUCV-UHFFFAOYSA-N 0 0 458.393 5.267 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccccc2OC)c1C ZINC000032973317 569604893 /nfs/dbraw/zinc/60/48/93/569604893.db2.gz PAMATLDIZUADIH-UHFFFAOYSA-N 0 0 475.637 5.267 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Br)Nc2cc(C)cc(C)c2)c1C ZINC000032973376 569604898 /nfs/dbraw/zinc/60/48/98/569604898.db2.gz YOKSWBOBKNOGKI-UHFFFAOYSA-N 0 0 496.453 5.340 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(F)c(Cl)c2)c1C ZINC000032973393 569604929 /nfs/dbraw/zinc/60/49/29/569604929.db2.gz PEXLYLLXSXTYCW-UHFFFAOYSA-N 0 0 476.383 5.406 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(Cl)cc2C)c1C ZINC000032973483 569604973 /nfs/dbraw/zinc/60/49/73/569604973.db2.gz VRIGBQYBOPMWFQ-UHFFFAOYSA-N 0 0 469.992 5.370 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc(Cl)cc1C ZINC000032973862 569605139 /nfs/dbraw/zinc/60/51/39/569605139.db2.gz QRVLGBKONVTVEQ-UHFFFAOYSA-N 0 0 458.393 5.093 50 30 JKEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000059514532 569606486 /nfs/dbraw/zinc/60/64/86/569606486.db2.gz RDVXHJGLFLPKEM-ZDLGFXPLSA-N 0 0 460.298 6.053 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(OC(F)(F)F)cc3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984283 569607390 /nfs/dbraw/zinc/60/73/90/569607390.db2.gz CDKDWFFJIBQJQY-UHFFFAOYSA-N 0 0 473.472 5.852 50 30 JKEARN O=C(c1ccccc1)C1=CN(c2ccc(Oc3ccccc3)cc2)c2cc(F)ccc2S1(=O)=O ZINC000032984330 569607392 /nfs/dbraw/zinc/60/73/92/569607392.db2.gz ZWJYPDRVMJOFFJ-UHFFFAOYSA-N 0 0 471.509 6.268 50 30 JKEARN COc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1OC ZINC000032984228 569607401 /nfs/dbraw/zinc/60/74/01/569607401.db2.gz GFJXQELPNPMKMO-UHFFFAOYSA-N 0 0 455.919 5.007 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(OCc4ccccc4)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984155 569607414 /nfs/dbraw/zinc/60/74/14/569607414.db2.gz SYZDIVJMNHFPBT-UHFFFAOYSA-N 0 0 481.573 6.224 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(C)c(C)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984443 569607536 /nfs/dbraw/zinc/60/75/36/569607536.db2.gz IQFMTZYAKCZPJF-UHFFFAOYSA-N 0 0 451.519 5.491 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984461 569607567 /nfs/dbraw/zinc/60/75/67/569607567.db2.gz ZOOSHOWIEXWUFO-UHFFFAOYSA-N 0 0 457.910 5.528 50 30 JKEARN FC(F)(F)c1cc(C(F)(F)F)n(-c2cc(C(F)(F)F)nc3c2cccc3C(F)(F)F)n1 ZINC000059727816 569607579 /nfs/dbraw/zinc/60/75/79/569607579.db2.gz VGVBIZSAAOSSFZ-UHFFFAOYSA-N 0 0 467.213 6.496 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984491 569607603 /nfs/dbraw/zinc/60/76/03/569607603.db2.gz XXHYGKXTIDTJCG-UHFFFAOYSA-N 0 0 455.919 5.007 50 30 JKEARN Oc1ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000060272716 569608615 /nfs/dbraw/zinc/60/86/15/569608615.db2.gz CFPZGZWDWLUKFW-UHFFFAOYSA-N 0 0 472.266 6.613 50 30 JKEARN CCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2ccccc21 ZINC000060272438 569608625 /nfs/dbraw/zinc/60/86/25/569608625.db2.gz NBCVECUGDUAJNM-UHFFFAOYSA-N 0 0 454.743 8.799 50 30 JKEARN CC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccccc1C#N ZINC000032997734 569611642 /nfs/dbraw/zinc/61/16/42/569611642.db2.gz GVISIZGHAOMXTH-XMMPIXPASA-N 0 0 459.575 5.219 50 30 JKEARN CC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032997998 569611930 /nfs/dbraw/zinc/61/19/30/569611930.db2.gz YRRDYSGGTGBSNP-XMMPIXPASA-N 0 0 459.575 5.301 50 30 JKEARN CCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032998161 569612170 /nfs/dbraw/zinc/61/21/70/569612170.db2.gz PFPCQYWOKAWTOH-NRFANRHFSA-N 0 0 451.939 5.010 50 30 JKEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(Cc5ccccc5)CC4)o3)o2)cc1 ZINC000032999856 569613905 /nfs/dbraw/zinc/61/39/05/569613905.db2.gz YGMMFWNUMOZDQV-UHFFFAOYSA-N 0 0 469.541 5.853 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000033011554 569617051 /nfs/dbraw/zinc/61/70/51/569617051.db2.gz RWBNDIYOBOKENV-UHFFFAOYSA-N 0 0 488.931 5.001 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000033011659 569617227 /nfs/dbraw/zinc/61/72/27/569617227.db2.gz AVDVHABTNOAWKJ-UHFFFAOYSA-N 0 0 488.931 5.001 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2Cl)ccc1O ZINC000033026408 569621066 /nfs/dbraw/zinc/62/10/66/569621066.db2.gz DKMPHGIKKJLUEJ-MCMMXHMISA-N 0 0 471.340 5.962 50 30 JKEARN CCc1ccc(-c2nc3sc(N4CCN(Cc5ccc(C#N)cc5)CC4)nn3c2NC(C)(C)C)cc1 ZINC000064746754 569625712 /nfs/dbraw/zinc/62/57/12/569625712.db2.gz SLJXQSZVBKGQLD-UHFFFAOYSA-N 0 0 499.688 5.424 50 30 JKEARN Cc1cccc(-c2nc3sc(N4CCN(Cc5ccc(C#N)cc5)CC4)nn3c2NC2CCCC2)c1 ZINC000064746752 569625715 /nfs/dbraw/zinc/62/57/15/569625715.db2.gz KHVQEGHHYZZQOA-UHFFFAOYSA-N 0 0 497.672 5.315 50 30 JKEARN Cc1cccc(-c2nc3sc(N4CCN(Cc5ccc(C#N)cc5)CC4)nn3c2NC(C)(C)C)c1 ZINC000064746810 569625879 /nfs/dbraw/zinc/62/58/79/569625879.db2.gz HMYJHSGTOVEISD-UHFFFAOYSA-N 0 0 485.661 5.171 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1sc2ncccc2c1N ZINC000064794666 569629967 /nfs/dbraw/zinc/62/99/67/569629967.db2.gz DBKWRVGVMKEQTA-UHFFFAOYSA-N 0 0 471.011 5.016 50 30 JKEARN N#Cc1ccccc1COc1ccc(Br)cc1/C=C1/NC(=S)N(C2CCCCC2)C1=O ZINC000033680425 569630655 /nfs/dbraw/zinc/63/06/55/569630655.db2.gz WQBQMPWTQRHFBH-FYJGNVAPSA-N 0 0 496.430 5.290 50 30 JKEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1OCC ZINC000064798484 569630724 /nfs/dbraw/zinc/63/07/24/569630724.db2.gz JVUQXJWVYBYEDT-LJQANCHMSA-N 0 0 483.611 5.327 50 30 JKEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000033710408 569631310 /nfs/dbraw/zinc/63/13/10/569631310.db2.gz RAOSMWNARABGBG-TWJOJJKGSA-N 0 0 465.940 5.633 50 30 JKEARN C[C@H]1Cc2c(cc(-c3cccc(Br)c3)n2-c2cccc(C(F)(F)F)c2)/C(=N\O)C1 ZINC000033748737 569633416 /nfs/dbraw/zinc/63/34/16/569633416.db2.gz ZTLKODIJNLSUDB-UKAFKNFTSA-N 0 0 463.297 6.686 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O ZINC000033904142 569637210 /nfs/dbraw/zinc/63/72/10/569637210.db2.gz IJCFZRXGVCBZLE-JXAXBCJLSA-N 0 0 456.036 6.647 50 30 JKEARN N#CC1(C#N)[C@H](c2cccs2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@H]21 ZINC000033905224 569637230 /nfs/dbraw/zinc/63/72/30/569637230.db2.gz SLIIEPATBUXUAY-ZIIWWPEQSA-N 0 0 465.622 6.061 50 30 JKEARN COc1cc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl ZINC000033916210 569637398 /nfs/dbraw/zinc/63/73/98/569637398.db2.gz LWYYEVOLXWSRLO-XDHOZWIPSA-N 0 0 454.309 5.926 50 30 JKEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000033922174 569637609 /nfs/dbraw/zinc/63/76/09/569637609.db2.gz CHQXAFCELAFJRC-BLEOTABNSA-N 0 0 497.532 6.672 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000033930666 569637876 /nfs/dbraw/zinc/63/78/76/569637876.db2.gz QYQMXLBPSRINPT-BYKKXRHASA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1 ZINC000033930613 569637880 /nfs/dbraw/zinc/63/78/80/569637880.db2.gz VRSQPJPADYNZPN-OSKSLMEKSA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000033932446 569638028 /nfs/dbraw/zinc/63/80/28/569638028.db2.gz CTBCVCBQDBCCCY-WHFJQLBOSA-N 0 0 481.614 5.469 50 30 JKEARN COCc1cc(C)nc(N=NCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c1C#N ZINC000033958180 569639461 /nfs/dbraw/zinc/63/94/61/569639461.db2.gz DAGMCISDYKYSIO-KKMKTNMSSA-N 0 0 455.345 5.740 50 30 JKEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1ccccc1F ZINC000033959807 569639476 /nfs/dbraw/zinc/63/94/76/569639476.db2.gz WBPNYAMQVIOIDW-VFLNYLIXSA-N 0 0 482.943 5.624 50 30 JKEARN CCO/N=C1\CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(OC)nc1 ZINC000033958907 569639484 /nfs/dbraw/zinc/63/94/84/569639484.db2.gz GFIDJTUOASMPSK-NHFJDJAPSA-N 0 0 468.395 6.023 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@H]2c2cccc(Cl)c2)C1 ZINC000064873980 569641240 /nfs/dbraw/zinc/64/12/40/569641240.db2.gz BEVXPNHOHRZYLM-QFIPXVFZSA-N 0 0 481.383 6.100 50 30 JKEARN CCc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000064874002 569641256 /nfs/dbraw/zinc/64/12/56/569641256.db2.gz VIFXAGYILZNOSX-XMMPIXPASA-N 0 0 474.992 6.009 50 30 JKEARN CSc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000064874008 569641258 /nfs/dbraw/zinc/64/12/58/569641258.db2.gz CMFHTECEUCLNQZ-DEOSSOPVSA-N 0 0 472.614 5.824 50 30 JKEARN COc1ccc(OC)c([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)c1 ZINC000064874049 569641388 /nfs/dbraw/zinc/64/13/88/569641388.db2.gz VUUFCPUXOVECIR-RUZDIDTESA-N 0 0 486.572 5.119 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@H]2c1ccc(Cl)cc1Cl ZINC000064874058 569641402 /nfs/dbraw/zinc/64/14/02/569641402.db2.gz GNXREVXRRDSRPV-QFIPXVFZSA-N 0 0 481.383 6.100 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@@H]2c1c(Cl)cccc1Cl ZINC000064874068 569641406 /nfs/dbraw/zinc/64/14/06/569641406.db2.gz WAORJEHWFQIYNM-JOCHJYFZSA-N 0 0 499.373 6.239 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2c(Cl)cccc2Cl)cc1 ZINC000064874071 569641435 /nfs/dbraw/zinc/64/14/35/569641435.db2.gz PAYBBEXIZQVPBX-HSZRJFAPSA-N 0 0 495.410 6.409 50 30 JKEARN O=C(Nc1ccccc1)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1c(Cl)cccc1Cl ZINC000064874237 569641495 /nfs/dbraw/zinc/64/14/95/569641495.db2.gz IBCSWALITQVBAQ-NRFANRHFSA-N 0 0 453.329 5.464 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2c(Cl)cccc2Cl)cc1 ZINC000064874241 569641553 /nfs/dbraw/zinc/64/15/53/569641553.db2.gz OQNXYTGXESZFLY-QFIPXVFZSA-N 0 0 467.356 5.773 50 30 JKEARN N#Cc1ccccc1CN1CCCN(c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)C1=O ZINC000034735392 569653897 /nfs/dbraw/zinc/65/38/97/569653897.db2.gz FEBYJPQSWMYKRD-UHFFFAOYSA-N 0 0 478.474 5.662 50 30 JKEARN Cc1cc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2cccc(C#N)c2)CC3)ccc1F ZINC000034755811 569656314 /nfs/dbraw/zinc/65/63/14/569656314.db2.gz SHEUDHBJAFYIRL-UHFFFAOYSA-N 0 0 457.553 5.137 50 30 JKEARN C=C(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(=C)C)ccc1C21OC(=O)c2ccccc21 ZINC000034782428 569659247 /nfs/dbraw/zinc/65/92/47/569659247.db2.gz IJMJZIOPZNRQMM-UHFFFAOYSA-N 0 0 468.461 5.218 50 30 JKEARN CCc1ccc(C(=O)[C@@H]2[C@H](c3ccc(OC)c(OC)c3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000034792462 569660549 /nfs/dbraw/zinc/66/05/49/569660549.db2.gz UZVJFSJORHKJAZ-ULNSLHSMSA-N 0 0 489.575 5.550 50 30 JKEARN CC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000034798515 569661066 /nfs/dbraw/zinc/66/10/66/569661066.db2.gz MKAPURLHYYUIIC-JQPPHZCXSA-N 0 0 496.430 5.855 50 30 JKEARN C=CCNC(=O)N1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccc(C)cc32)C[C@H]1C ZINC000034814450 569662691 /nfs/dbraw/zinc/66/26/91/569662691.db2.gz UYVOOCSMCUARIE-MRXNPFEDSA-N 0 0 458.484 5.100 50 30 JKEARN N#CCCN(Cc1cccnc1)C(=O)c1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn21 ZINC000034831677 569664311 /nfs/dbraw/zinc/66/43/11/569664311.db2.gz MVEISECYKQRCQL-UHFFFAOYSA-N 0 0 458.525 5.014 50 30 JKEARN N#CCCN(Cc1cccnc1)C(=O)c1cc(-c2ccccc2F)nc2cc(-c3ccccc3)nn21 ZINC000034833949 569664711 /nfs/dbraw/zinc/66/47/11/569664711.db2.gz SHZVFDZLSBBDQP-UHFFFAOYSA-N 0 0 476.515 5.153 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(C3CCCCC3)c2C)C1=O ZINC000034836066 569665268 /nfs/dbraw/zinc/66/52/68/569665268.db2.gz USPONPGKISLWSV-XQNSMLJCSA-N 0 0 480.630 6.162 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000034853685 569667306 /nfs/dbraw/zinc/66/73/06/569667306.db2.gz ZOQGEIWQMCWZFO-FDFHNCONSA-N 0 0 478.365 5.730 50 30 JKEARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000034857190 569667516 /nfs/dbraw/zinc/66/75/16/569667516.db2.gz CPMATKLNUCDMGV-SYYKKAFVSA-N 0 0 451.588 5.870 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(OC(F)(F)F)c1)Nc1ccccc1N2 ZINC000034871123 569668388 /nfs/dbraw/zinc/66/83/88/569668388.db2.gz JHNCCUATCNKAHW-BVZFJXPGSA-N 0 0 450.460 6.565 50 30 JKEARN COc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000034871783 569668483 /nfs/dbraw/zinc/66/84/83/569668483.db2.gz FYFVZINDOFSFFS-MQDDAKQZSA-N 0 0 485.580 5.273 50 30 JKEARN COc1cccc(CNC(Nc2ccc(C(=O)[O-])cc2)=[NH+]CCC23CC4CC(CC(C4)C2)C3)c1 ZINC000065304884 569671470 /nfs/dbraw/zinc/67/14/70/569671470.db2.gz BHNRQIIOGYIOHS-UHFFFAOYSA-N 0 0 461.606 5.558 50 30 JKEARN COc1cccc(CNC(Nc2ccc(C(=O)[O-])cc2)=[NH+]CCSC23CC4CC(CC(C4)C2)C3)c1 ZINC000065304888 569671501 /nfs/dbraw/zinc/67/15/01/569671501.db2.gz MNBOSRNOTJEADU-UHFFFAOYSA-N 0 0 493.673 5.653 50 30 JKEARN C[C@H](CC12CC3CC(CC(C3)C1)C2)[NH+]=C(NCc1ccc(F)cc1)Nc1ccc(C(=O)[O-])cc1 ZINC000065304892 569671519 /nfs/dbraw/zinc/67/15/19/569671519.db2.gz ICAXCDHHUBKLGC-KVLZVTGASA-N 0 0 463.597 6.077 50 30 JKEARN Cc1cccc(CO[C@H](CN2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000034915619 569671851 /nfs/dbraw/zinc/67/18/51/569671851.db2.gz BQKLPEICTRZQPJ-HHHXNRCGSA-N 0 0 489.019 5.628 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1 ZINC000035350950 569681627 /nfs/dbraw/zinc/68/16/27/569681627.db2.gz WZDQJEYJFNJYAF-GPUOULLFSA-N 0 0 487.596 5.181 50 30 JKEARN CCC1C/C(=C/c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 ZINC000035363095 569682582 /nfs/dbraw/zinc/68/25/82/569682582.db2.gz LMDTYZARWVBSLV-SXQSXHJWSA-N 0 0 460.209 7.068 50 30 JKEARN CCCCOc1ccc(-c2cc3c4nnc(SCc5cccc(C#N)c5)n4ccn3n2)cc1 ZINC000067260687 569682692 /nfs/dbraw/zinc/68/26/92/569682692.db2.gz DESUSUXNPAFZFK-UHFFFAOYSA-N 0 0 454.559 5.387 50 30 JKEARN CCOC(=O)[C@@]1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccco1 ZINC000035369313 569682892 /nfs/dbraw/zinc/68/28/92/569682892.db2.gz JFTWDQXPGVUWLA-JPYYHWIRSA-N 0 0 487.943 5.138 50 30 JKEARN O=C(Nc1nc2ccccc2s1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068573767 569691220 /nfs/dbraw/zinc/69/12/20/569691220.db2.gz LRXXUGREWIFGQQ-SECBINFHSA-N 0 0 462.240 5.270 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(C)c(C)c1 ZINC000068766748 569692031 /nfs/dbraw/zinc/69/20/31/569692031.db2.gz RGAHOSKAQIGRLY-KRFPAQGRSA-N 0 0 461.509 5.469 50 30 JKEARN C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]32)C1 ZINC000070698665 569695821 /nfs/dbraw/zinc/69/58/21/569695821.db2.gz WXCCRMLNFFAMJC-NTEIRYTMSA-N 0 0 468.766 9.194 50 30 biogenic JKEARN N#Cc1cccc(CSc2nc3ccsc3c(=O)n2-c2ccc(Br)cc2)c1 ZINC000071327545 569696549 /nfs/dbraw/zinc/69/65/49/569696549.db2.gz SPFCYVIZWMZVAO-UHFFFAOYSA-N 0 0 454.374 5.374 50 30 JKEARN CSc1nnc(CCCNC(=O)c2ccccc2Sc2ccccc2C#N)n1CC(C)C ZINC000071841819 569698877 /nfs/dbraw/zinc/69/88/77/569698877.db2.gz LTEVMTIAHZKYHP-UHFFFAOYSA-N 0 0 465.648 5.041 50 30 JKEARN COc1cc(/C=C/C(=O)N(Cc2ccccc2)c2cc(Cl)ccc2C#N)ccc1OCC#N ZINC000072271973 569701358 /nfs/dbraw/zinc/70/13/58/569701358.db2.gz WAUHHQRVXVXCFY-XYOKQWHBSA-N 0 0 457.917 5.369 50 30 JKEARN CCOc1cc(C(=O)Oc2ccn3c2-c2c(C#N)c4ccccc4nc2CC3)cc(OCC)c1OCC ZINC000035615829 569705379 /nfs/dbraw/zinc/70/53/79/569705379.db2.gz WCAURUHHPBEZSW-UHFFFAOYSA-N 0 0 497.551 5.546 50 30 JKEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(F)cc1 ZINC000078547263 569706300 /nfs/dbraw/zinc/70/63/00/569706300.db2.gz CNXQHOZGVCEVMS-FQEVSTJZSA-N 0 0 466.336 5.526 50 30 JKEARN COc1ccc(OC)c([C@H](CNc2oc(COc3ccccc3C)nc2C#N)N2CCCCC2)c1 ZINC000035671818 569706364 /nfs/dbraw/zinc/70/63/64/569706364.db2.gz URQUCWGIZZDJII-QHCPKHFHSA-N 0 0 476.577 5.090 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000083309979 569708512 /nfs/dbraw/zinc/70/85/12/569708512.db2.gz UQCZCMSNUCSZLK-PBMMBSBSSA-N 0 0 469.654 7.339 50 30 JKEARN COc1cc(/C=C2/CCC/C(=C/c3ccc(OC(F)F)c(OC)c3)C2=O)ccc1OC(F)F ZINC000083314191 569708622 /nfs/dbraw/zinc/70/86/22/569708622.db2.gz LVXPXCJCCHDZMM-APGQMXJTSA-N 0 0 466.427 6.127 50 30 JKEARN CCCCCCOc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000083328641 569708741 /nfs/dbraw/zinc/70/87/41/569708741.db2.gz OZAMQIMSEZSPOK-IWIPYMOSSA-N 0 0 458.425 6.978 50 30 JKEARN C=CCSc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1ccc(F)cc1 ZINC000085393185 569710071 /nfs/dbraw/zinc/71/00/71/569710071.db2.gz SQKOFTSPNBNLEP-UHFFFAOYSA-N 0 0 490.585 5.543 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc21 ZINC000089866665 569720229 /nfs/dbraw/zinc/72/02/29/569720229.db2.gz ZSSSRHBOGDKEKW-UHFFFAOYSA-N 0 0 476.319 5.876 50 30 JKEARN C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCSCC(C)C)n2)cc1 ZINC000094992850 569721517 /nfs/dbraw/zinc/72/15/17/569721517.db2.gz SHMPBUKLGQUMNV-UHFFFAOYSA-N 0 0 452.567 6.685 50 30 JKEARN CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000094979092 569721469 /nfs/dbraw/zinc/72/14/69/569721469.db2.gz YPJIXVIHRPTUOE-VWLOTQADSA-N 0 0 491.563 5.116 50 30 JKEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000094979089 569721489 /nfs/dbraw/zinc/72/14/89/569721489.db2.gz OYMKDKUQBVCKNH-RUZDIDTESA-N 0 0 457.574 5.292 50 30 JKEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000094979090 569721504 /nfs/dbraw/zinc/72/15/04/569721504.db2.gz OYMKDKUQBVCKNH-VWLOTQADSA-N 0 0 457.574 5.292 50 30 JKEARN Cc1ccc(Nc2sc(C(=O)Nc3ccccc3C#N)c(N)c2C(=O)Nc2ccccc2F)cc1 ZINC000095351713 569722596 /nfs/dbraw/zinc/72/25/96/569722596.db2.gz OJHATTXDWYJSNH-HSZRJFAPSA-N 0 0 485.544 5.042 50 30 JKEARN CCOC(=O)c1c(-c2ccccc2)csc1NC=N[C@H]1C=C(C)N(C)N(c2ccccc2)C1=O ZINC000095482115 569724841 /nfs/dbraw/zinc/72/48/41/569724841.db2.gz AMAHUZCRWDWFBG-QFIPXVFZSA-N 0 0 474.586 5.198 50 30 JKEARN CC[C@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(C#N)cc3)ccc2O[C@@H](CC)C1=O ZINC000035909620 569724878 /nfs/dbraw/zinc/72/48/78/569724878.db2.gz GEACHPDSWNSNIJ-RPBOFIJWSA-N 0 0 453.542 5.461 50 30 JKEARN CC[C@@H](c1ccccc1)N1Cc2cc(NC(=O)c3ccc(C#N)cc3)ccc2O[C@@H](CC)C1=O ZINC000035909618 569724888 /nfs/dbraw/zinc/72/48/88/569724888.db2.gz GEACHPDSWNSNIJ-DQEYMECFSA-N 0 0 453.542 5.461 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000095483555 569725123 /nfs/dbraw/zinc/72/51/23/569725123.db2.gz HMMAREBPFUATQM-IADCTJSHSA-N 0 0 495.575 5.376 50 30 JKEARN O=C(Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)C(F)(F)C(F)(F)C(F)(F)F ZINC000095537645 569726061 /nfs/dbraw/zinc/72/60/61/569726061.db2.gz PLKFXHZLHQHCIL-UHFFFAOYSA-N 0 0 475.246 5.231 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4ccc(C#N)cc4)cccn3c2=O)nn1-c1cc(C)ccc1C ZINC000035911418 569726626 /nfs/dbraw/zinc/72/66/26/569726626.db2.gz MNJZMVWXGBGBBK-UHFFFAOYSA-N 0 0 475.552 5.232 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl ZINC000097950688 569747046 /nfs/dbraw/zinc/74/70/46/569747046.db2.gz ICVUVJGTOYPWLX-HNNXBMFYSA-N 0 0 493.715 6.453 50 30 JKEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(NC(=O)c3ccccc3C)C2=O)C1=O ZINC000095666223 569728462 /nfs/dbraw/zinc/72/84/62/569728462.db2.gz VBQATPVPZCAUCQ-DQRAZIAOSA-N 0 0 493.654 5.228 50 30 JKEARN OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095676962 569728480 /nfs/dbraw/zinc/72/84/80/569728480.db2.gz DUCQGUCBWHWEBT-UHFFFAOYSA-N 0 0 456.226 6.844 50 30 JKEARN CCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095671299 569728514 /nfs/dbraw/zinc/72/85/14/569728514.db2.gz SSVQUYHNTDJHGP-UHFFFAOYSA-N 0 0 488.372 9.036 50 30 JKEARN O=[N+]([O-])c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c([N+](=O)[O-])c1 ZINC000095671327 569728516 /nfs/dbraw/zinc/72/85/16/569728516.db2.gz CINBCMXPOAFIGY-UHFFFAOYSA-N 0 0 498.176 5.323 50 30 JKEARN CCCCCCCCCCCc1nnc(SCc2ccccc2)n1-c1ccccc1C(F)(F)F ZINC000095703767 569728566 /nfs/dbraw/zinc/72/85/66/569728566.db2.gz DJRFNFWLXLVXGS-UHFFFAOYSA-N 0 0 489.651 8.652 50 30 JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@H]1CO1 ZINC000095681670 569728576 /nfs/dbraw/zinc/72/85/76/569728576.db2.gz HMXSIEIEXLGIET-VKHMYHEASA-N 0 0 476.126 5.785 50 30 JKEARN O=c1[nH]nc(Sc2cc(C(F)(F)F)c(C(F)(F)F)cn2)n1-c1ccccc1C(F)(F)F ZINC000095703752 569728577 /nfs/dbraw/zinc/72/85/77/569728577.db2.gz VGDBWQIYQKTOQC-UHFFFAOYSA-N 0 0 474.308 5.163 50 30 JKEARN F[C@@H](OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000095681757 569728596 /nfs/dbraw/zinc/72/85/96/569728596.db2.gz PYSYKOPZHYNYSZ-WIXRXDCYSA-N 0 0 452.060 5.489 50 30 JKEARN O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095730724 569728689 /nfs/dbraw/zinc/72/86/89/569728689.db2.gz VDLRZMOICXPGNH-UHFFFAOYSA-N 0 0 480.124 6.758 50 30 JKEARN OC(c1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F ZINC000095708009 569728694 /nfs/dbraw/zinc/72/86/94/569728694.db2.gz JCNFGVSJUHFARO-UHFFFAOYSA-N 0 0 486.252 5.978 50 30 JKEARN CCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O ZINC000095742858 569728697 /nfs/dbraw/zinc/72/86/97/569728697.db2.gz MUMVOEDSTPJJPB-UHFFFAOYSA-N 0 0 468.506 6.402 50 30 JKEARN CCCCCCCCCCCCCCCCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000095848269 569729104 /nfs/dbraw/zinc/72/91/04/569729104.db2.gz NZYMWGXNIUZYRC-UHFFFAOYSA-N 0 0 474.770 9.625 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C\C=C1/CC/C(=C\C=C2/N(C)c3ccccc3C2(C)C)C1=O ZINC000095908779 569729482 /nfs/dbraw/zinc/72/94/82/569729482.db2.gz SIWKBGVGJRAPKY-YZSQRFNQSA-N 0 0 450.626 6.825 50 30 JKEARN CC(C)C[C@@H]1n2nc(-c3ccccc3)c(=O)nc2-c2ccccc2N1C(=O)Nc1ccc(C#N)cc1 ZINC000095946444 569731098 /nfs/dbraw/zinc/73/10/98/569731098.db2.gz VWNQNKFHTYLPGH-DEOSSOPVSA-N 0 0 476.540 5.441 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000096019694 569731913 /nfs/dbraw/zinc/73/19/13/569731913.db2.gz JMJJBLURYKDLNM-UHFFFAOYSA-N 0 0 478.747 6.797 50 30 JKEARN CCn1c(/C=C/c2c(F)c(F)c(F)c(F)c2F)nc2cc(S(=O)(=O)C(F)(F)F)ccc21 ZINC000096019470 569731915 /nfs/dbraw/zinc/73/19/15/569731915.db2.gz HIGYDIIJSLJLPO-GQCTYLIASA-N 0 0 470.341 5.216 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3ccc(OC)cc3)C2=O)cc1 ZINC000096026166 569731969 /nfs/dbraw/zinc/73/19/69/569731969.db2.gz YOGOAOBEWOADIF-QHCPKHFHSA-N 0 0 483.634 5.317 50 30 JKEARN C#CCOc1c(C=C2SC(Nc3ccc(C)c(Cl)c3)=NC2=O)cc(Br)cc1OC ZINC000097466653 569745057 /nfs/dbraw/zinc/74/50/57/569745057.db2.gz JEFDNZJQDSJMPK-GIJQJNRQSA-N 0 0 491.794 5.514 50 30 JKEARN C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1 ZINC000096113991 569733122 /nfs/dbraw/zinc/73/31/22/569733122.db2.gz CBOJHCKPDKKUQJ-JYFHCDHNSA-N 0 0 453.494 5.280 50 30 biogenic JKEARN C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1 ZINC000096113990 569733156 /nfs/dbraw/zinc/73/31/56/569733156.db2.gz CBOJHCKPDKKUQJ-ZEQKJWHPSA-N 0 0 453.494 5.280 50 30 biogenic JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(C)cc1C)C(Cl)(Cl)Cl ZINC000097950761 569747147 /nfs/dbraw/zinc/74/71/47/569747147.db2.gz XGUDXQFPCMDMGE-DEOSSOPVSA-N 0 0 491.975 8.619 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl ZINC000097950810 569747148 /nfs/dbraw/zinc/74/71/48/569747148.db2.gz SSVRLXJZZWQDAU-QFIPXVFZSA-N 0 0 463.921 8.002 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097950751 569747152 /nfs/dbraw/zinc/74/71/52/569747152.db2.gz CXGPOSMSJGHPQO-QFIPXVFZSA-N 0 0 479.920 7.621 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](Nc1ccc(C(=O)OC)cc1)C(Cl)(Cl)Cl ZINC000097950793 569747153 /nfs/dbraw/zinc/74/71/53/569747153.db2.gz CWIBVKVLHSKXFR-LJQANCHMSA-N 0 0 451.822 5.838 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl ZINC000097950811 569747181 /nfs/dbraw/zinc/74/71/81/569747181.db2.gz SSVRLXJZZWQDAU-JOCHJYFZSA-N 0 0 463.921 8.002 50 30 JKEARN C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(OC)cc2)cc1 ZINC000096115448 569734413 /nfs/dbraw/zinc/73/44/13/569734413.db2.gz QCBMWBOCEYCUSR-RPLLCQBOSA-N 0 0 483.520 5.288 50 30 biogenic JKEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(F)cc3)C(C#N)(C#N)[C@H]3c4ccccc4C=CN32)cc1OC ZINC000096562601 569741227 /nfs/dbraw/zinc/74/12/27/569741227.db2.gz XWIPSCAYHQBNOR-UNCTUWKVSA-N 0 0 479.511 5.253 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000096564711 569741297 /nfs/dbraw/zinc/74/12/97/569741297.db2.gz LSBCKPRORUKTHU-NDEPHWFRSA-N 0 0 498.966 7.971 50 30 JKEARN COc1ccc(/C=C2/CC(C)C/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000096568905 569741413 /nfs/dbraw/zinc/74/14/13/569741413.db2.gz NSJYMMUIVFBAQL-SGAFJUGLSA-N 0 0 468.546 5.204 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Br)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000096568879 569741447 /nfs/dbraw/zinc/74/14/47/569741447.db2.gz BQFYSWDBPHKPHY-UBFVSLLYSA-N 0 0 480.365 5.733 50 30 JKEARN COc1ccc(N=C2S/C(=C/c3ccc(C)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000096577948 569741512 /nfs/dbraw/zinc/74/15/12/569741512.db2.gz HCNUEYYIVVGYRR-AHLKSMJESA-N 0 0 457.555 5.925 50 30 JKEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000096581867 569741810 /nfs/dbraw/zinc/74/18/10/569741810.db2.gz HABZTXCDHWQJLH-RGVLZGJSSA-N 0 0 496.888 5.840 50 30 JKEARN O=C(/C=C\c1cnc2ccccc2n1)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000096582055 569741919 /nfs/dbraw/zinc/74/19/19/569741919.db2.gz FNQCKQVUVZMBBK-QBFSEMIESA-N 0 0 482.337 5.797 50 30 JKEARN Cc1cccc(C)c1-n1nnnc1C1(/N=C/c2ccc([N+](=O)[O-])cc2)CCC(C(C)(C)C)CC1 ZINC000096592685 569742156 /nfs/dbraw/zinc/74/21/56/569742156.db2.gz WFZASIVEKPVWFG-WPWMEQJKSA-N 0 0 460.582 5.738 50 30 JKEARN COc1cccc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)c1OCc1ccccc1 ZINC000096592622 569742165 /nfs/dbraw/zinc/74/21/65/569742165.db2.gz XRFFLRMHXOMKDD-KGENOOAVSA-N 0 0 450.947 5.819 50 30 JKEARN Cc1nnc(N=C(Nc2ccc(C(C)(C)C)cc2)N2N=C(C)S[C@@H]2c2ccc(C)cc2)s1 ZINC000096601997 569742472 /nfs/dbraw/zinc/74/24/72/569742472.db2.gz UHJNABPQRDPAJY-OAQYLSRUSA-N 0 0 464.664 6.633 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](c3cccs3)N4)sc2C1 ZINC000096602255 569742476 /nfs/dbraw/zinc/74/24/76/569742476.db2.gz MSIZTRMQVLIBOT-YRILPIOLSA-N 0 0 491.564 5.915 50 30 JKEARN O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Br)cc2)o1)c1ccc(Br)cc1 ZINC000096602599 569742641 /nfs/dbraw/zinc/74/26/41/569742641.db2.gz SROSLDIQNYJSQU-PHEQNACWSA-N 0 0 486.159 6.597 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)SC1=Nc1ccc(C)c(C)c1 ZINC000096602826 569742699 /nfs/dbraw/zinc/74/26/99/569742699.db2.gz WTIZFNJKPRTICQ-SFHVURJKSA-N 0 0 481.952 5.452 50 30 JKEARN COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C\C(=O)c1cccc(NC(C)=O)c1 ZINC000096814702 569743175 /nfs/dbraw/zinc/74/31/75/569743175.db2.gz QKYAQYDZCATXMU-NXVVXOECSA-N 0 0 451.526 5.462 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OC)S/C1=N/c1ccc(OCC)cc1 ZINC000097464876 569745125 /nfs/dbraw/zinc/74/51/25/569745125.db2.gz OYTQMAXGZPWIBL-XOVMAZANSA-N 0 0 465.402 6.415 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1cccs1)CC2 ZINC000097656545 569745615 /nfs/dbraw/zinc/74/56/15/569745615.db2.gz YQECEEZUYHHFLA-VBKFSLOCSA-N 0 0 499.979 6.104 50 30 JKEARN C(/C=N/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1)=C\c1ccccc1 ZINC000097944561 569746677 /nfs/dbraw/zinc/74/66/77/569746677.db2.gz OPKGOUHTZCFBTC-GIVNWGLASA-N 0 0 485.616 7.755 50 30 JKEARN N#Cc1c(/N=C/N2CCN(c3ccccc3)CC2)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000097944940 569746715 /nfs/dbraw/zinc/74/67/15/569746715.db2.gz IIOFNORFTIJSIB-NDZAJKAJSA-N 0 0 455.993 5.634 50 30 JKEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCCC)C1=O ZINC000097946598 569746777 /nfs/dbraw/zinc/74/67/77/569746777.db2.gz VFRRINACXUBNER-MNDPQUGUSA-N 0 0 470.664 5.163 50 30 JKEARN CCCCCCCOc1ccc(/C=c2/sc3nc(-c4ccccc4Cl)nn3c2=O)cc1OC ZINC000097946506 569746779 /nfs/dbraw/zinc/74/67/79/569746779.db2.gz HOQYADZVXLWEPD-CJLVFECKSA-N 0 0 484.021 5.377 50 30 JKEARN CCCCCCCCCCCCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)SC1=S ZINC000097946578 569746780 /nfs/dbraw/zinc/74/67/80/569746780.db2.gz FIRIYJYQELXECR-MOWYTJSFSA-N 0 0 457.705 7.516 50 30 JKEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCCCCCCC)C1=O ZINC000097946617 569746782 /nfs/dbraw/zinc/74/67/82/569746782.db2.gz AHQXCUNCKFTZMQ-CYVLTUHYSA-N 0 0 470.664 5.163 50 30 JKEARN C[C@@H]1CCC[C@@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000097945001 569746783 /nfs/dbraw/zinc/74/67/83/569746783.db2.gz ZUOJLKWOJPKGHI-SYQHCUMBSA-N 0 0 480.440 5.107 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000097946500 569746810 /nfs/dbraw/zinc/74/68/10/569746810.db2.gz PWSBLNJIHXNAPT-PGMHBOJBSA-N 0 0 467.685 6.772 50 30 JKEARN CCCCCCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OC ZINC000097946717 569746826 /nfs/dbraw/zinc/74/68/26/569746826.db2.gz KFPJUIOBFLZJIB-LYUOLOSTSA-N 0 0 475.614 5.227 50 30 JKEARN CCCCCCCCCCCCCCCCCCSCCNC(=O)CCn1ccc(=O)[nH]c1=O ZINC000097949571 569746894 /nfs/dbraw/zinc/74/68/94/569746894.db2.gz QRWRVGZCZAEPTD-UHFFFAOYSA-N 0 0 495.774 6.038 50 30 JKEARN CCCCCCCCOC(=O)[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@@H](O)c1ccccc1 ZINC000097949454 569746905 /nfs/dbraw/zinc/74/69/05/569746905.db2.gz WPFJZNLMUCMLGJ-JSOSNVBQSA-N 0 0 499.651 6.311 50 30 JKEARN CCCCCCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097949560 569746933 /nfs/dbraw/zinc/74/69/33/569746933.db2.gz WFCUXFWNBGZZPT-UHFFFAOYSA-N 0 0 491.101 6.290 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(NCCCCC)nc3ccccn3c2=O)SC1=S ZINC000097946825 569746937 /nfs/dbraw/zinc/74/69/37/569746937.db2.gz JAGBWDKNRNEZRH-ZPHPHTNESA-N 0 0 472.680 5.468 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)OC(CN1CCOCC1)CN1CCOCC1 ZINC000097950386 569747010 /nfs/dbraw/zinc/74/70/10/569747010.db2.gz XFIMWHMTLKELQH-UHFFFAOYSA-N 0 0 496.777 5.824 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000097950432 569747022 /nfs/dbraw/zinc/74/70/22/569747022.db2.gz YEWIJVOWTYFCGA-SMCANUKXSA-N 0 0 468.641 7.977 50 30 JKEARN CCCCCCCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000097950413 569747069 /nfs/dbraw/zinc/74/70/69/569747069.db2.gz INHWERMSBAFWAV-UHFFFAOYSA-N 0 0 463.662 7.009 50 30 JKEARN CCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000097950486 569747096 /nfs/dbraw/zinc/74/70/96/569747096.db2.gz JZIYKPKFQMBSNY-UHFFFAOYSA-N 0 0 463.662 7.009 50 30 JKEARN C=Cc1ccc(NC(=O)C(F)(F)C(F)(F)N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)cc1 ZINC000097950864 569747164 /nfs/dbraw/zinc/74/71/64/569747164.db2.gz UZHQXCCIQLVIFX-UHFFFAOYSA-N 0 0 476.217 5.200 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl ZINC000097950951 569747307 /nfs/dbraw/zinc/74/73/07/569747307.db2.gz ABSZQYIQQYJEFX-JOCHJYFZSA-N 0 0 481.911 8.141 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc21 ZINC000097953043 569747375 /nfs/dbraw/zinc/74/73/75/569747375.db2.gz BORSOGYQXGWBLI-UHFFFAOYSA-N 0 0 488.588 5.850 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(N(C)C)cc1 ZINC000097951427 569747388 /nfs/dbraw/zinc/74/73/88/569747388.db2.gz OZKNKFSAIMARQX-MUUNZHRXSA-N 0 0 484.725 7.518 50 30 JKEARN CCCCCCCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000097951379 569747401 /nfs/dbraw/zinc/74/74/01/569747401.db2.gz NMMVOJHWZLIEQN-DEOSSOPVSA-N 0 0 499.652 5.916 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1 ZINC000097951793 569747467 /nfs/dbraw/zinc/74/74/67/569747467.db2.gz HEDORTGNOQMCAU-HHHXNRCGSA-N 0 0 455.683 7.761 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OCCC)cc2)c2nc3ccccc3nc21 ZINC000097953005 569747470 /nfs/dbraw/zinc/74/74/70/569747470.db2.gz XODZEEHIFIRHLW-UHFFFAOYSA-N 0 0 487.604 5.423 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(Cl)c2)c1=O ZINC000097954135 569747506 /nfs/dbraw/zinc/74/75/06/569747506.db2.gz UAPLIKXIKMGGCC-UHFFFAOYSA-N 0 0 474.008 6.524 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000097953073 569747543 /nfs/dbraw/zinc/74/75/43/569747543.db2.gz WYTFZXUKVQSRAY-DEOSSOPVSA-N 0 0 475.677 7.486 50 30 JKEARN CCCCCCCSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)CCCC4 ZINC000097953078 569747560 /nfs/dbraw/zinc/74/75/60/569747560.db2.gz PRQFLUDQYSEPKI-UHFFFAOYSA-N 0 0 482.744 7.573 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000097954153 569747567 /nfs/dbraw/zinc/74/75/67/569747567.db2.gz OKXVACIMQAOCHC-UHFFFAOYSA-N 0 0 493.533 6.581 50 30 JKEARN O=C(Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097953852 569747568 /nfs/dbraw/zinc/74/75/68/569747568.db2.gz HOVFUPWXMYCONS-UHFFFAOYSA-N 0 0 496.248 5.974 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097953982 569747576 /nfs/dbraw/zinc/74/75/76/569747576.db2.gz POPWRRRQQUHKNY-QFIPXVFZSA-N 0 0 478.054 5.519 50 30 JKEARN CCCCCCCCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000097954251 569747687 /nfs/dbraw/zinc/74/76/87/569747687.db2.gz FFVWVPFRCFOZHL-UHFFFAOYSA-N 0 0 471.026 6.013 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(CC)cc2)c1=O ZINC000097954484 569747690 /nfs/dbraw/zinc/74/76/90/569747690.db2.gz LEBJCRBCAKHNTC-UHFFFAOYSA-N 0 0 453.590 6.125 50 30 JKEARN CCCCCCCN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(F)cc1 ZINC000097959635 569747795 /nfs/dbraw/zinc/74/77/95/569747795.db2.gz KPHFMJJDVFFDJE-PNJMJVHGSA-N 0 0 469.626 5.477 50 30 JKEARN CCCCCCCOc1ccc(/C=N/c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1 ZINC000097958187 569747804 /nfs/dbraw/zinc/74/78/04/569747804.db2.gz HIPIKNPHAVCOSE-DFKUXCBWSA-N 0 0 472.032 8.293 50 30 JKEARN CCCCCCCc1ccc(/C=C/c2nc(-c3ccc(C4CCC(CCCCC)CC4)cc3)no2)cc1 ZINC000097959158 569747822 /nfs/dbraw/zinc/74/78/22/569747822.db2.gz ZDSKSSQZSKYLML-LGUFXXKBSA-N 0 0 498.755 10.274 50 30 JKEARN CCCCCCCCCNc1ccc(/N=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000097959230 569747829 /nfs/dbraw/zinc/74/78/29/569747829.db2.gz FVLFLPGHIFVXJT-ZQHSETAFSA-N 0 0 470.683 7.439 50 30 JKEARN CCCCCCCn1cc(OC(=O)CCCCC)c2c3nc4ccccc4n3c(CCCCC)nc21 ZINC000097956286 569747835 /nfs/dbraw/zinc/74/78/35/569747835.db2.gz YOXZJFDPXBBGRS-UHFFFAOYSA-N 0 0 490.692 8.026 50 30 JKEARN CCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc(C#N)cc2)cc1 ZINC000097962830 569747912 /nfs/dbraw/zinc/74/79/12/569747912.db2.gz VZMIJWIHPQKPCI-XAHDOWKMSA-N 0 0 474.737 10.647 50 30 JKEARN CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1 ZINC000097959798 569747915 /nfs/dbraw/zinc/74/79/15/569747915.db2.gz CEIRCTSHIUOINC-GQUZIAHASA-N 0 0 465.663 6.323 50 30 JKEARN CCCCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1 ZINC000097959804 569747928 /nfs/dbraw/zinc/74/79/28/569747928.db2.gz CBFIIRXKVHEIAF-SDGJFRJFSA-N 0 0 467.635 5.599 50 30 JKEARN CCCCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1 ZINC000097959803 569747957 /nfs/dbraw/zinc/74/79/57/569747957.db2.gz CBFIIRXKVHEIAF-JNPOWPEBSA-N 0 0 467.635 5.599 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl ZINC000097977043 569748334 /nfs/dbraw/zinc/74/83/34/569748334.db2.gz KHQPZUWTICSQAK-KRWDZBQOSA-N 0 0 470.869 6.065 50 30 JKEARN CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1 ZINC000097959797 569747974 /nfs/dbraw/zinc/74/79/74/569747974.db2.gz CEIRCTSHIUOINC-DYMLFOFBSA-N 0 0 465.663 6.323 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCC)cc2)cc1 ZINC000097961260 569747980 /nfs/dbraw/zinc/74/79/80/569747980.db2.gz JBMARNOUPBCWIL-UHFFFAOYSA-N 0 0 454.651 8.384 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000097977045 569748335 /nfs/dbraw/zinc/74/83/35/569748335.db2.gz CMMSINJBLMOWAL-KRWDZBQOSA-N 0 0 487.324 6.580 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1 ZINC000097967118 569748035 /nfs/dbraw/zinc/74/80/35/569748035.db2.gz ZQSNOPDGVNVZHS-JWGURIENSA-N 0 0 487.463 7.080 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl ZINC000097976983 569748301 /nfs/dbraw/zinc/74/83/01/569748301.db2.gz WMWSEUCPMAKUJQ-LJQANCHMSA-N 0 0 450.838 6.010 50 30 JKEARN CCCCCCCCCCCC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097976998 569748373 /nfs/dbraw/zinc/74/83/73/569748373.db2.gz WPPRQWRXRNCLEI-IBGZPJMESA-N 0 0 466.837 6.740 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)N[C@H](N1CCOCC1)C(Cl)(Cl)Cl ZINC000097990136 569748666 /nfs/dbraw/zinc/74/86/66/569748666.db2.gz RRDKVWNFWAKVGY-HSZRJFAPSA-N 0 0 499.995 7.393 50 30 JKEARN CCCCCCCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000097995493 569748959 /nfs/dbraw/zinc/74/89/59/569748959.db2.gz DAPZRURVFGTNPW-QFIPXVFZSA-N 0 0 471.598 5.136 50 30 JKEARN CCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCCC)cc2)cc1F ZINC000097997846 569749025 /nfs/dbraw/zinc/74/90/25/569749025.db2.gz HECAGHAXILAOQR-UHFFFAOYSA-N 0 0 484.652 8.118 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000097997151 569749029 /nfs/dbraw/zinc/74/90/29/569749029.db2.gz XPODZHRLKQDXNO-CLCOLTQESA-N 0 0 450.535 6.459 50 30 JKEARN CCCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)cc3)no2)cc1F ZINC000097997857 569749035 /nfs/dbraw/zinc/74/90/35/569749035.db2.gz RKIWMJJRIKJXFG-UHFFFAOYSA-N 0 0 468.613 8.241 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cccc(OC)c3OC)C(=O)O2)cc1 ZINC000097997724 569749037 /nfs/dbraw/zinc/74/90/37/569749037.db2.gz WEACSYZUACHPLF-GFMRDNFCSA-N 0 0 465.590 6.568 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Nc2cc3c(ccc4ccccc43)oc2=O)cc1 ZINC000097997755 569749064 /nfs/dbraw/zinc/74/90/64/569749064.db2.gz BXQCNWBHHRTRPX-UHFFFAOYSA-N 0 0 471.597 7.718 50 30 JKEARN CCCCCCCCCc1ccc(C(=O)Oc2ccc(OCCCCCCCC)cc2)cc1 ZINC000097998402 569749108 /nfs/dbraw/zinc/74/91/08/569749108.db2.gz LIFGFXHSHJHSJN-UHFFFAOYSA-N 0 0 452.679 8.938 50 30 biogenic JKEARN CCCCCCCCOc1ccc(NC=C2N=C(c3ccccc3Br)OC2=O)cc1 ZINC000097997936 569749111 /nfs/dbraw/zinc/74/91/11/569749111.db2.gz ARINXMXUOWBAAN-XLNRJJMWSA-N 0 0 471.395 6.445 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cn3)cc2)cc1 ZINC000097998420 569749150 /nfs/dbraw/zinc/74/91/50/569749150.db2.gz LCBRZWQSOJKNHO-UHFFFAOYSA-N 0 0 455.730 10.222 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\C=C\c4ccccc4)C(=O)O3)cc2)cc1 ZINC000097998447 569749156 /nfs/dbraw/zinc/74/91/56/569749156.db2.gz LHWSXIAHDFPKQQ-GUGBDNHTSA-N 0 0 463.621 8.157 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000097998494 569749162 /nfs/dbraw/zinc/74/91/62/569749162.db2.gz WHSGHVWRXKIBRQ-UHFFFAOYSA-N 0 0 450.970 6.327 50 30 JKEARN CCCCCCCCCc1ccc(-c2ncc(OC(=O)c3ccc(CCCCCC)cc3)cn2)cc1 ZINC000097998430 569749165 /nfs/dbraw/zinc/74/91/65/569749165.db2.gz IYIRMNWNFBTDQF-UHFFFAOYSA-N 0 0 486.700 8.779 50 30 JKEARN O=C(Nc1ccc(C(F)(F)F)cc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1 ZINC000098001198 569749227 /nfs/dbraw/zinc/74/92/27/569749227.db2.gz PTCODNBIONJONJ-UHFFFAOYSA-N 0 0 495.288 6.508 50 30 JKEARN FC(F)(F)Oc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(C(F)(F)C(F)(F)F)O2)cc1 ZINC000098002728 569749406 /nfs/dbraw/zinc/74/94/06/569749406.db2.gz KFTZUEAIXJYLCM-UHFFFAOYSA-N 0 0 498.170 5.779 50 30 JKEARN CCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCCC)cc2)cc1 ZINC000098006776 569749448 /nfs/dbraw/zinc/74/94/48/569749448.db2.gz LWUJQQGUNNGNQM-UHFFFAOYSA-N 0 0 466.662 7.979 50 30 JKEARN CCCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCCC)cc2)cc1 ZINC000098006777 569749490 /nfs/dbraw/zinc/74/94/90/569749490.db2.gz DLLXGDVWYBAWKK-UHFFFAOYSA-N 0 0 480.689 8.369 50 30 JKEARN CCCCCCCCOc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)cc1 ZINC000098009039 569749544 /nfs/dbraw/zinc/74/95/44/569749544.db2.gz HAVKFUJAFZKXGH-XMMPIXPASA-N 0 0 458.624 5.218 50 30 JKEARN CCCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)C1CCCCC1 ZINC000098017000 569749575 /nfs/dbraw/zinc/74/95/75/569749575.db2.gz SEIUEOHYWTWLJD-UHFFFAOYSA-N 0 0 484.710 6.836 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccc(OC)cc2)cc1 ZINC000098021547 569749717 /nfs/dbraw/zinc/74/97/17/569749717.db2.gz SALMSXPOCCCWGI-NDEPHWFRSA-N 0 0 482.690 7.333 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccc(F)cc2)cc1 ZINC000098021526 569749721 /nfs/dbraw/zinc/74/97/21/569749721.db2.gz HNTPUTYAOPLPRS-MHZLTWQESA-N 0 0 470.654 7.464 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cccc(C)c2)CC1 ZINC000098021566 569749728 /nfs/dbraw/zinc/74/97/28/569749728.db2.gz KORHAHRFGISHQL-UHFFFAOYSA-N 0 0 484.688 6.360 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C)c3)nc(C)c2Cc2ccccc2)CC1 ZINC000098021472 569749736 /nfs/dbraw/zinc/74/97/36/569749736.db2.gz XSCRBKMMCSCWEQ-UHFFFAOYSA-N 0 0 484.688 6.360 50 30 JKEARN COc1ccc(C(=O)/C=C\c2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)cc1 ZINC000098042462 569749832 /nfs/dbraw/zinc/74/98/32/569749832.db2.gz XRTHYPKKIFPRKZ-WZUFQYTHSA-N 0 0 455.352 5.224 50 30 JKEARN Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)C=Cc3ccco3)c3cc(Br)ccc32)c1 ZINC000098035118 569749838 /nfs/dbraw/zinc/74/98/38/569749838.db2.gz NSLNJRDOWKMWCO-RRFNBQSRSA-N 0 0 480.358 5.066 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CCc1ccccc1-3 ZINC000098048246 569749930 /nfs/dbraw/zinc/74/99/30/569749930.db2.gz QJLJAVJGSVPGML-UHFFFAOYSA-N 0 0 490.694 7.284 50 30 JKEARN CCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000098044706 569749943 /nfs/dbraw/zinc/74/99/43/569749943.db2.gz FXSGDWSTHFNKJM-HSZRJFAPSA-N 0 0 461.650 7.096 50 30 JKEARN CCCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1 ZINC000098045073 569749945 /nfs/dbraw/zinc/74/99/45/569749945.db2.gz RZQYOCLGIAJKEA-UHFFFAOYSA-N 0 0 472.585 7.437 50 30 JKEARN CCCCCCCCOc1ccc(-c2cn3nc(-c4ccc(CCCCC)cc4)sc3n2)cc1 ZINC000098045625 569749949 /nfs/dbraw/zinc/74/99/49/569749949.db2.gz RDDMWMQUILXODC-UHFFFAOYSA-N 0 0 475.702 8.597 50 30 JKEARN CCCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1 ZINC000098045081 569749959 /nfs/dbraw/zinc/74/99/59/569749959.db2.gz LIGKKWWISZQFKV-UHFFFAOYSA-N 0 0 457.530 7.328 50 30 JKEARN CCCCCCCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccccc1 ZINC000098045677 569750001 /nfs/dbraw/zinc/75/00/01/569750001.db2.gz ZDSXJBCIYVJLKP-HSZRJFAPSA-N 0 0 495.645 5.165 50 30 JKEARN CCCCCCCCCOc1ccc(-c2ccc3c(n2)CC[C@H](CCCCCCC)C3)c(O)c1 ZINC000098044727 569750012 /nfs/dbraw/zinc/75/00/12/569750012.db2.gz XQLGTRHKZBYYMA-VWLOTQADSA-N 0 0 465.722 9.049 50 30 JKEARN CCCCCCCCCOc1ccc(-c2ccc3c(n2)CC[C@@H](CCCCCCC)C3)c(O)c1 ZINC000098044728 569750016 /nfs/dbraw/zinc/75/00/16/569750016.db2.gz XQLGTRHKZBYYMA-RUZDIDTESA-N 0 0 465.722 9.049 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000098049036 569750048 /nfs/dbraw/zinc/75/00/48/569750048.db2.gz FRJMWBXMRZHHAG-UHFFFAOYSA-N 0 0 490.604 6.081 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000036020216 569750072 /nfs/dbraw/zinc/75/00/72/569750072.db2.gz VIDLPUDZFFRYSQ-SDHSZQHLSA-N 0 0 453.904 5.763 50 30 JKEARN O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)c(F)c1 ZINC000098072784 569750270 /nfs/dbraw/zinc/75/02/70/569750270.db2.gz LTLXNLZWCWMMRK-UHFFFAOYSA-N 0 0 466.172 5.427 50 30 JKEARN Clc1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cccc(Br)c2)cc1Cl ZINC000098086410 569750335 /nfs/dbraw/zinc/75/03/35/569750335.db2.gz SGGAKEKMXUUEBF-ODCIPOBUSA-N 0 0 479.125 5.272 50 30 JKEARN COc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3cc4ccccc4o3)c2)c1O ZINC000098086857 569750435 /nfs/dbraw/zinc/75/04/35/569750435.db2.gz QRAOWKMZLAJJAM-DHRITJCHSA-N 0 0 465.303 5.912 50 30 JKEARN N#Cc1cccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC[C@H]2c2cccc(F)c2)c1 ZINC000098212684 569750986 /nfs/dbraw/zinc/75/09/86/569750986.db2.gz WVTRIRSWSMTARI-DEOSSOPVSA-N 0 0 475.520 5.559 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccc(Br)s2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100004498 569751074 /nfs/dbraw/zinc/75/10/74/569751074.db2.gz HEANFNVQNLVDJH-LJQANCHMSA-N 0 0 453.398 5.370 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccc(OCc3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100004749 569751207 /nfs/dbraw/zinc/75/12/07/569751207.db2.gz JVWNFHNMWVGBAM-AREMUKBSSA-N 0 0 474.597 6.125 50 30 JKEARN CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=NN=c1[nH]c2ccccc2s1 ZINC000100006084 569751299 /nfs/dbraw/zinc/75/12/99/569751299.db2.gz YQICJMYIJPXOAL-ULJHMMPZSA-N 0 0 452.952 5.264 50 30 JKEARN FC(F)(F)c1cc(C(F)(F)C(F)(F)c2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl ZINC000100036542 569751760 /nfs/dbraw/zinc/75/17/60/569751760.db2.gz GMAYEXCRHRVTTN-UHFFFAOYSA-N 0 0 459.110 7.915 50 30 JKEARN CCOc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000100038009 569751849 /nfs/dbraw/zinc/75/18/49/569751849.db2.gz SAFUDTIVEMFAPO-RAZDHUMFSA-N 0 0 498.582 6.039 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(OCCCCC)cc2)cc1 ZINC000100044674 569751889 /nfs/dbraw/zinc/75/18/89/569751889.db2.gz MXSQXHRTEKBXMU-UHFFFAOYSA-N 0 0 454.655 8.419 50 30 JKEARN CC1(C)CC(=O)C(C(c2cccc(OCc3ccccc3)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100070760 569752419 /nfs/dbraw/zinc/75/24/19/569752419.db2.gz AFMYPXRUXAYTFM-AREMUKBSSA-N 0 0 474.597 6.125 50 30 JKEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000100071955 569752423 /nfs/dbraw/zinc/75/24/23/569752423.db2.gz AIKBNQWTXHLPDH-RUZDIDTESA-N 0 0 466.578 5.416 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000100077373 569752522 /nfs/dbraw/zinc/75/25/22/569752522.db2.gz PKVHEWOVDKIYOI-MHECFPHRSA-N 0 0 453.941 5.792 50 30 JKEARN CC(C)COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000100085286 569752655 /nfs/dbraw/zinc/75/26/55/569752655.db2.gz SZBPBRNNGQIYKI-DADJGAKYSA-N 0 0 456.611 6.394 50 30 JKEARN CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/c1ccc(Oc2ccccc2)cc1 ZINC000100117622 569753314 /nfs/dbraw/zinc/75/33/14/569753314.db2.gz UBSDTAUFGMQTCG-IMLWDQESSA-N 0 0 472.588 7.435 50 30 JKEARN CC1(C)CC(=O)C(C(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccccc2)C1 ZINC000100137304 569753561 /nfs/dbraw/zinc/75/35/61/569753561.db2.gz RTTZTDTXJCJSLW-UHFFFAOYSA-N 0 0 499.455 5.108 50 30 JKEARN CCCC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100140036 569753625 /nfs/dbraw/zinc/75/36/25/569753625.db2.gz MRVSGPJWBKMVOK-UHFFFAOYSA-N 0 0 472.629 6.200 50 30 JKEARN CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc32)C[C@@H](c2ccccc2)CC1=O ZINC000100140367 569753636 /nfs/dbraw/zinc/75/36/36/569753636.db2.gz ARMHKIPSKMGADP-OAQYLSRUSA-N 0 0 458.602 5.777 50 30 JKEARN CCCCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100140077 569753638 /nfs/dbraw/zinc/75/36/38/569753638.db2.gz DIVBZWMQJOULRC-UHFFFAOYSA-N 0 0 464.528 5.910 50 30 JKEARN CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)CC(C)(C)CC1=O ZINC000100140357 569753650 /nfs/dbraw/zinc/75/36/50/569753650.db2.gz VPDYGLZJNIGSFL-UHFFFAOYSA-N 0 0 464.528 5.910 50 30 JKEARN CCCCC(=O)C1=C(NCCc2ccc(OCC)c(OCC)c2)C[C@H](c2ccccc2)CC1=O ZINC000100138566 569753683 /nfs/dbraw/zinc/75/36/83/569753683.db2.gz LAYNUIQSNIJCNM-QHCPKHFHSA-N 0 0 463.618 5.776 50 30 JKEARN Cc1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000100145061 569753767 /nfs/dbraw/zinc/75/37/67/569753767.db2.gz GWLNMGBVWRVEBF-USXRGHEGSA-N 0 0 474.354 5.940 50 30 JKEARN CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc32)C[C@@H](c2ccccc2)CC1=O ZINC000100147575 569753896 /nfs/dbraw/zinc/75/38/96/569753896.db2.gz STJCDRJZTXNJHQ-RUZDIDTESA-N 0 0 492.619 6.177 50 30 JKEARN CCCCCCCCOc1ccc(NC=C2N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)cc1 ZINC000100168304 569754669 /nfs/dbraw/zinc/75/46/69/569754669.db2.gz XTWNZZPZSBKKHL-PYCFMQQDSA-N 0 0 482.577 5.709 50 30 JKEARN CCCCCCCCCCCCCCCCCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1 ZINC000100167032 569754715 /nfs/dbraw/zinc/75/47/15/569754715.db2.gz HHLQINDAWIHBOT-QNEJGDQOSA-N 0 0 481.721 9.259 50 30 JKEARN CCCCCCCCCCCCCCCCn1c2ccccc2nc1/N=C/c1cc(OC)ccc1O ZINC000100167109 569754734 /nfs/dbraw/zinc/75/47/34/569754734.db2.gz ZBJZFLSJMHEHGR-WGPBWIAQSA-N 0 0 491.720 8.982 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCC[C@H](C)CC)cc2)cc1 ZINC000100167566 569754737 /nfs/dbraw/zinc/75/47/37/569754737.db2.gz GOPHHFVBBUJHNY-RUZDIDTESA-N 0 0 468.678 8.630 50 30 JKEARN CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000100167342 569754747 /nfs/dbraw/zinc/75/47/47/569754747.db2.gz HHIXUSZIWFMGIZ-KJFHWCLQSA-N 0 0 499.783 10.205 50 30 JKEARN CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1OCc1ccccc1 ZINC000100178355 569754843 /nfs/dbraw/zinc/75/48/43/569754843.db2.gz ZDWPDFKQKRJRQG-LGJNPRDNSA-N 0 0 453.336 6.259 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3cccc(F)c3)cc2)C1=O ZINC000100209124 569755313 /nfs/dbraw/zinc/75/53/13/569755313.db2.gz AEWKMFLDLQJNHI-LFVJCYFKSA-N 0 0 489.568 6.257 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccc(F)cc2)C1=O ZINC000100209101 569755353 /nfs/dbraw/zinc/75/53/53/569755353.db2.gz VIUYTRKALLDGEL-LFVJCYFKSA-N 0 0 489.568 6.257 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)c1ccccc1Cl ZINC000036045010 569755417 /nfs/dbraw/zinc/75/54/17/569755417.db2.gz AHKIWZBZKGYIIM-UHFFFAOYSA-N 0 0 484.987 5.768 50 30 JKEARN CCOC(=O)c1c(-c2ccc(C)cc2C)csc1/N=C/c1c2c(ccc1O)oc1c2CCCC1 ZINC000100210283 569755511 /nfs/dbraw/zinc/75/55/11/569755511.db2.gz ZTWMMNISFPNCHJ-IPPBACCNSA-N 0 0 473.594 7.290 50 30 JKEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000100214456 569755639 /nfs/dbraw/zinc/75/56/39/569755639.db2.gz HYQWWOMSZWRSOF-JIDDHEAESA-N 0 0 487.581 5.024 50 30 JKEARN CCCCCCCc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccc(C)cc2)cc1 ZINC000100225018 569755900 /nfs/dbraw/zinc/75/59/00/569755900.db2.gz FUKMMWZFUDKHLE-UHFFFAOYSA-N 0 0 483.616 5.164 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)N2CC)cc1 ZINC000100259535 569756411 /nfs/dbraw/zinc/75/64/11/569756411.db2.gz CWPDXKHJRLYJIK-AGGBOBLOSA-N 0 0 490.585 6.025 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(OC)c(O)cc2Br)S/C1=N/c1ccc(OCC)cc1 ZINC000100259770 569756413 /nfs/dbraw/zinc/75/64/13/569756413.db2.gz PGPZMXMOEHNQAV-AGSDWXNQSA-N 0 0 491.407 5.576 50 30 JKEARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000100259699 569756420 /nfs/dbraw/zinc/75/64/20/569756420.db2.gz DKMLNXOXLONBDE-RCBTVRNASA-N 0 0 470.510 5.058 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OCC#N)C(=O)N2CC)cc1 ZINC000100259599 569756428 /nfs/dbraw/zinc/75/64/28/569756428.db2.gz XURUTQKWWWYXHX-SOMGSRHFSA-N 0 0 486.391 5.374 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2CC)cc1 ZINC000100259618 569756434 /nfs/dbraw/zinc/75/64/34/569756434.db2.gz DZYSRSIOCYOJBG-RIOWCJPESA-N 0 0 459.615 6.425 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000100285145 569756705 /nfs/dbraw/zinc/75/67/05/569756705.db2.gz UMAFKNCDGRFMPW-UHFFFAOYSA-N 0 0 458.646 8.117 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)Nc1c(C)cc(Br)cc1C ZINC000100285315 569756722 /nfs/dbraw/zinc/75/67/22/569756722.db2.gz VIMJSQFGHPRZJX-UHFFFAOYSA-N 0 0 466.548 9.266 50 30 JKEARN COc1cc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O ZINC000100297598 569756936 /nfs/dbraw/zinc/75/69/36/569756936.db2.gz VPNTVQAEQLHUDA-JBCNATCCSA-N 0 0 469.415 5.046 50 30 JKEARN C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1OC ZINC000100319829 569757328 /nfs/dbraw/zinc/75/73/28/569757328.db2.gz VJMBPKSJVRRRMG-LICLKQGHSA-N 0 0 461.743 5.482 50 30 JKEARN CCCC(=O)C1=C(Nc2ccccc2NC2=C(C(=O)CCC)C(=O)CC(C)(C)C2)CC(C)(C)CC1=O ZINC000100319201 569757343 /nfs/dbraw/zinc/75/73/43/569757343.db2.gz VPEZENIOXAEARV-UHFFFAOYSA-N 0 0 492.660 6.535 50 30 JKEARN N#Cc1c(-c2ccccc2)cn(Cc2ccc(Cl)cc2Cl)c1/N=C/c1ccc(Cl)cc1 ZINC000100328560 569757410 /nfs/dbraw/zinc/75/74/10/569757410.db2.gz FGDKIYOKSWWRBV-AMVVHIIESA-N 0 0 464.783 7.786 50 30 JKEARN O=C1c2c(cccc2Oc2ccc(Cl)cc2)[C@H](c2ccccc2)/C1=C/c1cc(F)ccc1F ZINC000100333086 569757556 /nfs/dbraw/zinc/75/75/56/569757556.db2.gz ZRHLHBLBSWIZHT-VFHYMGCCSA-N 0 0 458.891 7.822 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3cccc(C)c3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000100356995 569757937 /nfs/dbraw/zinc/75/79/37/569757937.db2.gz QYZUNFVCIYQYIE-IOYDYCAWSA-N 0 0 491.588 5.346 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3cccc(C)c3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000100356990 569757962 /nfs/dbraw/zinc/75/79/62/569757962.db2.gz QYZUNFVCIYQYIE-FJOMVMCCSA-N 0 0 491.588 5.346 50 30 JKEARN CON=CC(C(=O)Nc1ccc(Cl)cc1Cl)C(=Nc1ccc(Cl)cc1Cl)OC(C)=O ZINC000100377715 569758294 /nfs/dbraw/zinc/75/82/94/569758294.db2.gz MEFWFZYGZAFPCU-IMUIGUNVSA-N 0 0 491.158 5.758 50 30 JKEARN CCCC(=O)Nc1ccc(/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)cc1 ZINC000100384300 569758445 /nfs/dbraw/zinc/75/84/45/569758445.db2.gz YEWCOZHALBNUER-OGLMXYFKSA-N 0 0 450.966 6.807 50 30 JKEARN FC(F)(F)c1cc(N=CC=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000100388043 569758552 /nfs/dbraw/zinc/75/85/52/569758552.db2.gz YRUIBEKLLDGFKP-POCOLJSESA-N 0 0 494.279 8.090 50 30 JKEARN O=C(Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)c1sc2cccc(Cl)c2c1Cl ZINC000100392141 569758581 /nfs/dbraw/zinc/75/85/81/569758581.db2.gz PVTFMMDEXDGBLU-FBRGJASNSA-N 0 0 468.383 5.033 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccc(Cl)cc1Cl ZINC000100393210 569758671 /nfs/dbraw/zinc/75/86/71/569758671.db2.gz IBURXJKXFPXPIE-DEKGPOLGSA-N 0 0 484.408 6.293 50 30 JKEARN O=C(C=CNc1cccc(Br)c1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000100394091 569758750 /nfs/dbraw/zinc/75/87/50/569758750.db2.gz NZMFEILLQKAZDL-ZHACJKMWSA-N 0 0 477.185 7.143 50 30 JKEARN O=C(C=CNc1ccc(Cl)cc1Cl)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 ZINC000100408420 569759384 /nfs/dbraw/zinc/75/93/84/569759384.db2.gz BWEUCPLRYFERLZ-AAOUONPWSA-N 0 0 493.700 5.812 50 30 JKEARN O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N/c2ccccc2)N1C1CCCC1 ZINC000100415647 569759643 /nfs/dbraw/zinc/75/96/43/569759643.db2.gz AGMBEZIXDHKPBU-XPPYDUCYSA-N 0 0 472.585 6.951 50 30 JKEARN N#Cc1c(C=CNc2ccc(F)cc2)snc1Sc1ncc(C(F)(F)F)cc1Cl ZINC000100417146 569759647 /nfs/dbraw/zinc/75/96/47/569759647.db2.gz RLOHITMHFNERHR-AATRIKPKSA-N 0 0 456.877 6.455 50 30 JKEARN O=C(C=CNc1ccc(Cl)cc1C(F)(F)F)c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000100418343 569759817 /nfs/dbraw/zinc/75/98/17/569759817.db2.gz OCBBSJQVANVBTR-ZHACJKMWSA-N 0 0 484.276 7.539 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000100439752 569761229 /nfs/dbraw/zinc/76/12/29/569761229.db2.gz STROXNHZVZTLEX-NHFXJNLRSA-N 0 0 468.734 5.729 50 30 JKEARN CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCCC)cc2)cc1 ZINC000100476773 569761847 /nfs/dbraw/zinc/76/18/47/569761847.db2.gz YTCLGNVREPOYRK-UHFFFAOYSA-N 0 0 496.732 9.555 50 30 biogenic JKEARN CCCCCCCCn1c2ccc(C#Cc3ccccc3)cc2c2cc(C#Cc3ccccc3)ccc21 ZINC000100479131 569761924 /nfs/dbraw/zinc/76/19/24/569761924.db2.gz CISWHYFBYBZHOU-UHFFFAOYSA-N 0 0 479.667 8.955 50 30 JKEARN CCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(CCC)cn3)cc2)cc1 ZINC000100487164 569761995 /nfs/dbraw/zinc/76/19/95/569761995.db2.gz WVLUGUQWUQSILB-UHFFFAOYSA-N 0 0 459.586 7.048 50 30 biogenic JKEARN Oc1ccccc1/C=N/c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 ZINC000100501686 569762693 /nfs/dbraw/zinc/76/26/93/569762693.db2.gz MIJDKHNIXLAXCG-FOKLQQMPSA-N 0 0 474.685 6.209 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc3c(c2)OCCO3)N(c2ccccc2)C1=O ZINC000100500458 569762739 /nfs/dbraw/zinc/76/27/39/569762739.db2.gz SRNRQOIJNXBKEL-SLJQUXCSSA-N 0 0 473.579 5.637 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1O ZINC000100502198 569762896 /nfs/dbraw/zinc/76/28/96/569762896.db2.gz ULRSBYPSZFSOQW-BRJLIKDPSA-N 0 0 455.283 6.251 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1O ZINC000100503685 569762941 /nfs/dbraw/zinc/76/29/41/569762941.db2.gz VWSGQUAACDVGPI-RPPGKUMJSA-N 0 0 485.765 7.074 50 30 JKEARN C=CCOC[C@H](O)CN(Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316445 569762967 /nfs/dbraw/zinc/76/29/67/569762967.db2.gz PLKXJZWEOIBPQB-XMMPIXPASA-N 0 0 487.600 5.386 50 30 JKEARN COc1ccccc1-c1nc2cc(/N=C/c3cc(Br)cc(OC)c3O)ccc2o1 ZINC000100511248 569763376 /nfs/dbraw/zinc/76/33/76/569763376.db2.gz WNRYRHOCAQQQPQ-WYMPLXKRSA-N 0 0 453.292 5.731 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000100519496 569763513 /nfs/dbraw/zinc/76/35/13/569763513.db2.gz BZCMGWNRCVFGIK-KDYSTLNUSA-N 0 0 457.570 5.630 50 30 JKEARN C=CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)N(c4cccc(Cl)c4)N=C3C)o2)ccc1Cl ZINC000100540897 569764044 /nfs/dbraw/zinc/76/40/44/569764044.db2.gz ZNTVTPBOSJQQNE-XSFVSMFZSA-N 0 0 481.335 6.402 50 30 JKEARN C=CCn1c(-c2ccccc2)c(NC(=O)c2ccccc2)s/c1=N/c1cccc(C(F)(F)F)c1 ZINC000100548739 569764144 /nfs/dbraw/zinc/76/41/44/569764144.db2.gz BOMRPPVYTSNLMT-QCWLDUFUSA-N 0 0 479.527 6.906 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000100553249 569764253 /nfs/dbraw/zinc/76/42/53/569764253.db2.gz VXNXWFKMZOXNPL-BCHFMIIMSA-N 0 0 496.003 5.758 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000100553243 569764279 /nfs/dbraw/zinc/76/42/79/569764279.db2.gz VXNXWFKMZOXNPL-SIBVEZHUSA-N 0 0 496.003 5.758 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000100557220 569764502 /nfs/dbraw/zinc/76/45/02/569764502.db2.gz GGWFSVRNECHTQT-FQRUVTKNSA-N 0 0 493.625 5.059 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100557208 569764510 /nfs/dbraw/zinc/76/45/10/569764510.db2.gz LOVAATYBLGJDJA-OSOCVKALSA-N 0 0 491.584 5.151 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl ZINC000100558809 569764622 /nfs/dbraw/zinc/76/46/22/569764622.db2.gz OWXHAFTYVZGHGM-BVZFJXPGSA-N 0 0 465.977 5.663 50 30 JKEARN CCN1c2ccccc2S/C1=C/C=C1\S/C(=N\c2ccc(Oc3ccccc3)cc2)N(CC)C1=O ZINC000100562688 569764771 /nfs/dbraw/zinc/76/47/71/569764771.db2.gz WAQMRGMJIOTYID-ODWMZRKXSA-N 0 0 499.661 7.419 50 30 JKEARN CCC/C(Cl)=N\O[C@@](NC(=O)Nc1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(F)(F)F ZINC000100675442 569766661 /nfs/dbraw/zinc/76/66/61/569766661.db2.gz HVWNJVIGBZWVJD-OJMOCAQPSA-N 0 0 477.789 5.018 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccc(O)c2)cc1 ZINC000100574576 569765135 /nfs/dbraw/zinc/76/51/35/569765135.db2.gz AHOKIQATDMSUSH-HRFSGMKKSA-N 0 0 473.569 5.248 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC(NCc2ccc3c(c2)OCO3)=C1C(=S)Nc1ccccc1 ZINC000100622267 569765709 /nfs/dbraw/zinc/76/57/09/569765709.db2.gz NRTVOHQJNRSAOJ-FQEVSTJZSA-N 0 0 456.567 5.345 50 30 JKEARN CCCCCCCCCCCCOc1ccc(Br)cc1C(=O)N1CCN(C)CC1 ZINC000100697270 569767083 /nfs/dbraw/zinc/76/70/83/569767083.db2.gz GJQGADTVUHNBEU-UHFFFAOYSA-N 0 0 467.492 6.136 50 30 JKEARN CCCCCCCN(C)C(=O)CCOCC(C)(C)COCCC(=O)N(C)CCCCCCC ZINC000100655591 569766151 /nfs/dbraw/zinc/76/61/51/569766151.db2.gz UZKSGXIBTHOXEO-UHFFFAOYSA-N 0 0 470.739 5.684 50 30 JKEARN CCCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)S/C1=N/c1ccc(C)cc1 ZINC000100667183 569766431 /nfs/dbraw/zinc/76/64/31/569766431.db2.gz ITLYDUQEGJBPST-NFVLHAOASA-N 0 0 458.425 5.838 50 30 JKEARN CCCCCCCCCCCCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000100688178 569766971 /nfs/dbraw/zinc/76/69/71/569766971.db2.gz XWMHUKZXBCFOFH-UHFFFAOYSA-N 0 0 473.727 6.587 50 30 JKEARN CCCCCCCCCCCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100692830 569766987 /nfs/dbraw/zinc/76/69/87/569766987.db2.gz GVKYBLBNPGSSPK-UHFFFAOYSA-N 0 0 474.646 5.776 50 30 JKEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 ZINC000100691464 569766997 /nfs/dbraw/zinc/76/69/97/569766997.db2.gz HYUFYYLYVKDYDR-UHFFFAOYSA-N 0 0 456.656 5.289 50 30 JKEARN CCCCCCCN(CCCCCCC)C(=NS(=O)(=O)Nc1ccccc1)Nc1ccccc1 ZINC000100691322 569767002 /nfs/dbraw/zinc/76/70/02/569767002.db2.gz DFYOOFNVNIWHKH-UHFFFAOYSA-N 0 0 486.726 7.054 50 30 JKEARN CCCCCCCCCCCCCCCCCCN1c2ccccc2Sc2ccccc21 ZINC000100696607 569767060 /nfs/dbraw/zinc/76/70/60/569767060.db2.gz IGUHKPOQPVTBEO-UHFFFAOYSA-N 0 0 451.764 10.551 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl ZINC000100702084 569767257 /nfs/dbraw/zinc/76/72/57/569767257.db2.gz CMBGPRYQMRBKFZ-QGZVFWFLSA-N 0 0 452.879 5.926 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 ZINC000100710152 569767504 /nfs/dbraw/zinc/76/75/04/569767504.db2.gz NPXAZOZVKNIEFJ-QGZVFWFLSA-N 0 0 494.697 6.187 50 30 JKEARN O=C(C(c1ccccc1)c1ccccc1)[C@@H]1C(=O)c2ccccc2/C1=N\N=C\C=C\c1ccccc1 ZINC000100718696 569767613 /nfs/dbraw/zinc/76/76/13/569767613.db2.gz GIPVKEYSNVZEHD-AKXOGIKWSA-N 0 0 468.556 6.389 50 30 JKEARN C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 ZINC000100741362 569768297 /nfs/dbraw/zinc/76/82/97/569768297.db2.gz IDKGHWGKWDZODC-WXSDTVQDSA-N 0 0 451.695 8.929 50 30 biogenic JKEARN C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@@H](C)OC(=O)Nc1ccccc1 ZINC000100741366 569768324 /nfs/dbraw/zinc/76/83/24/569768324.db2.gz IDKGHWGKWDZODC-RSFGNVSYSA-N 0 0 451.695 8.929 50 30 biogenic JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)OC)o3)C2=N)S1 ZINC000100755628 569768915 /nfs/dbraw/zinc/76/89/15/569768915.db2.gz WELHJEPTFGNRNJ-BTSLSPDOSA-N 0 0 478.574 5.713 50 30 JKEARN C=CCOC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346278 569769562 /nfs/dbraw/zinc/76/95/62/569769562.db2.gz JWKZYQWKUICRAN-XMMPIXPASA-N 0 0 491.563 5.271 50 30 JKEARN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000100772868 569769592 /nfs/dbraw/zinc/76/95/92/569769592.db2.gz NKCCNCBLLZNEPD-BHGWPJFGSA-N 0 0 476.392 5.631 50 30 JKEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F ZINC000100773428 569769596 /nfs/dbraw/zinc/76/95/96/569769596.db2.gz FUXWSEUPHKCISH-CEUZYJICSA-N 0 0 469.488 5.870 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036346406 569769702 /nfs/dbraw/zinc/76/97/02/569769702.db2.gz CVOJLPZAEMACGD-AOYPEHQESA-N 0 0 479.596 5.420 50 30 JKEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(C[C@@H](CC)CCCC)C2=O)C1=O ZINC000100798617 569770183 /nfs/dbraw/zinc/77/01/83/569770183.db2.gz IUVNMAQKDHCNLI-ZABCRHKISA-N 0 0 472.720 6.791 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2 ZINC000100813227 569770575 /nfs/dbraw/zinc/77/05/75/569770575.db2.gz MHHUAJSPGNGTHD-WYMPLXKRSA-N 0 0 469.429 7.122 50 30 JKEARN CCCCCCCCCCCCCCCCCCn1c(COc2ccccc2)nc2ccccc21 ZINC000100814720 569770708 /nfs/dbraw/zinc/77/07/08/569770708.db2.gz XQPSLGMFDXLYIV-UHFFFAOYSA-N 0 0 476.749 9.877 50 30 JKEARN CCCCCCCC[C@@H](CCCCCC)CS(=O)(=O)c1ccc(-n2[nH]c(N)cc2=O)cc1 ZINC000100815872 569770735 /nfs/dbraw/zinc/77/07/35/569770735.db2.gz NJSJZJJISRNWGG-OAQYLSRUSA-N 0 0 463.688 5.806 50 30 JKEARN CCCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc21 ZINC000100821867 569771381 /nfs/dbraw/zinc/77/13/81/569771381.db2.gz DJNPYGLSNJGSNO-UHFFFAOYSA-N 0 0 487.618 6.458 50 30 JKEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000100822197 569771470 /nfs/dbraw/zinc/77/14/70/569771470.db2.gz QVENJAPXZCLLRJ-OLFWJLLRSA-N 0 0 474.582 5.363 50 30 JKEARN CCCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21 ZINC000100821871 569771484 /nfs/dbraw/zinc/77/14/84/569771484.db2.gz FBHLUEAQUVSQGP-UHFFFAOYSA-N 0 0 478.010 6.713 50 30 JKEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000100822203 569771514 /nfs/dbraw/zinc/77/15/14/569771514.db2.gz PGWDVCRSMGOUCN-COOPMVRXSA-N 0 0 460.555 5.189 50 30 JKEARN O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccccc2)C=C1Sc1nc2ccccc2s1 ZINC000100822891 569771583 /nfs/dbraw/zinc/77/15/83/569771583.db2.gz QOZNSKWLVIKNJS-PLRJNAJWSA-N 0 0 462.577 5.347 50 30 JKEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3cc(C)ccc3C)C(=O)c3ccccc32)cc1 ZINC000100822315 569771613 /nfs/dbraw/zinc/77/16/13/569771613.db2.gz IESRZFXQPKDBKY-COOPMVRXSA-N 0 0 460.555 5.072 50 30 JKEARN CCCCCCCCCCCCCCCCCCN1c2ccccc2Sc2cc(Cl)ccc21 ZINC000100854516 569772354 /nfs/dbraw/zinc/77/23/54/569772354.db2.gz AAXAYQGBPIVREL-UHFFFAOYSA-N 0 0 486.209 11.204 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000100854815 569772381 /nfs/dbraw/zinc/77/23/81/569772381.db2.gz JPSIJDIHOZRVDN-DYTRJAOYSA-N 0 0 498.718 5.555 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000100854821 569772425 /nfs/dbraw/zinc/77/24/25/569772425.db2.gz NLXAJFPNGDVKQQ-HEHNFIMWSA-N 0 0 498.718 5.555 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000100856238 569772484 /nfs/dbraw/zinc/77/24/84/569772484.db2.gz XTNYDYBHMCBOCE-UHFFFAOYSA-N 0 0 456.637 9.088 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000100859486 569772652 /nfs/dbraw/zinc/77/26/52/569772652.db2.gz QJFHYFWMPXGXCT-SILNSSARSA-N 0 0 496.658 5.461 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(C)cc3)C2=O)SC1=S ZINC000100871272 569772941 /nfs/dbraw/zinc/77/29/41/569772941.db2.gz YSPPJCMZZZCUCE-VHXPQNKSSA-N 0 0 478.683 6.474 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CCC)C2=O)SC1=S ZINC000100871559 569772959 /nfs/dbraw/zinc/77/29/59/569772959.db2.gz VVSKAMYVFCSUBS-HNENSFHCSA-N 0 0 495.508 6.138 50 30 JKEARN COc1ccc(/N=C2\S[C@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(OC)cc2)cc1 ZINC000100871237 569772963 /nfs/dbraw/zinc/77/29/63/569772963.db2.gz GRCPROVMONFGAK-XATKMPCKSA-N 0 0 487.503 6.070 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000100871076 569772971 /nfs/dbraw/zinc/77/29/71/569772971.db2.gz HPHNOHVTSKDIIT-MOHJPFBDSA-N 0 0 493.673 7.240 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S ZINC000100871345 569772993 /nfs/dbraw/zinc/77/29/93/569772993.db2.gz ZPUDENWDZVXBGA-CLCOLTQESA-N 0 0 475.683 7.101 50 30 JKEARN C=CCn1c2ccc(Br)cc2sc1=NC(=O)C(c1ccccc1)c1ccccc1 ZINC000100874338 569773561 /nfs/dbraw/zinc/77/35/61/569773561.db2.gz JRYFJTDTTFONNU-LCUIJRPUSA-N 0 0 463.400 5.911 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Nc2ccccc2)cc1 ZINC000100878848 569773983 /nfs/dbraw/zinc/77/39/83/569773983.db2.gz CUENUWMOXBCGNQ-UHFFFAOYSA-N 0 0 450.711 9.630 50 30 JKEARN O=C(CC1S/C(=N\c2nccs2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 ZINC000100881415 569774112 /nfs/dbraw/zinc/77/41/12/569774112.db2.gz REXIYBZKTCPYOE-GFDWPABASA-N 0 0 487.404 5.071 50 30 JKEARN CCCCCCCCn1c(=N)c2cc(OC)c(OC)cc2nc1SCc1c(F)cccc1Cl ZINC000100912909 569775374 /nfs/dbraw/zinc/77/53/74/569775374.db2.gz BGVIKAUJQVTMQC-UHFFFAOYSA-N 0 0 492.060 6.978 50 30 JKEARN FC(F)(F)c1cccc(CSC2=Nc3ccccc3C2=NNc2cccc(C(F)(F)F)c2)c1 ZINC000100915904 569775635 /nfs/dbraw/zinc/77/56/35/569775635.db2.gz GDFWKZYYLNPISA-RGXNXFOYSA-N 0 0 479.449 7.517 50 30 JKEARN CCCCCCCc1ccc(-c2c3c(nc(/C=C(\C)N(C)C)c2C#N)-c2ccccc2C3=O)cc1 ZINC000100917924 569775651 /nfs/dbraw/zinc/77/56/51/569775651.db2.gz DLGWCTARNHJPNR-XUTLUUPISA-N 0 0 463.625 7.267 50 30 JKEARN CC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 ZINC000100933809 569776470 /nfs/dbraw/zinc/77/64/70/569776470.db2.gz XTPDXCIYVHHMOJ-CNDSNSFTSA-N 0 0 477.977 5.109 50 30 JKEARN CCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCc3ccc(O)cc3)cc2)cc1 ZINC000100938984 569776834 /nfs/dbraw/zinc/77/68/34/569776834.db2.gz PIALIMDYKJZLAT-UHFFFAOYSA-N 0 0 460.614 7.526 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000100941708 569776927 /nfs/dbraw/zinc/77/69/27/569776927.db2.gz TWIROCJQJHNVOS-UZYVYHOESA-N 0 0 493.654 6.049 50 30 JKEARN O=C1c2ccccc2C(Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)=C1c1ccccc1 ZINC000100946915 569777407 /nfs/dbraw/zinc/77/74/07/569777407.db2.gz UAYFCLVWLYEALV-UHFFFAOYSA-N 0 0 463.377 6.176 50 30 JKEARN CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1 ZINC000036611508 569777472 /nfs/dbraw/zinc/77/74/72/569777472.db2.gz TWDLJCHBDAJWFY-LIMNOBDPSA-N 0 0 465.284 5.770 50 30 JKEARN CCSc1nnc(-c2cccs2)n1/N=C/c1ccc(COc2c(Cl)cccc2Cl)o1 ZINC000036611319 569777520 /nfs/dbraw/zinc/77/75/20/569777520.db2.gz IWWXZUZVVIRRFZ-FOKLQQMPSA-N 0 0 479.414 6.480 50 30 JKEARN CCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1 ZINC000036611423 569777564 /nfs/dbraw/zinc/77/75/64/569777564.db2.gz QMIYSIDIERCCGS-ZVBGSRNCSA-N 0 0 457.300 5.144 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)cc1 ZINC000036611852 569777692 /nfs/dbraw/zinc/77/76/92/569777692.db2.gz OCICQYJUXQDFSX-OAHLLOKOSA-N 0 0 454.861 5.106 50 30 JKEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2cccc(Br)c2)s1 ZINC000036612234 569777796 /nfs/dbraw/zinc/77/77/96/569777796.db2.gz BBCOLLJQOJKSEU-OAHLLOKOSA-N 0 0 483.313 5.379 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)cc1 ZINC000100955021 569777902 /nfs/dbraw/zinc/77/79/02/569777902.db2.gz GNVJTPDYACCVQF-UHFFFAOYSA-N 0 0 477.649 6.644 50 30 biogenic JKEARN CCCCCCCCCCN(CCCCCCCCCC)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100954715 569777907 /nfs/dbraw/zinc/77/79/07/569777907.db2.gz HLXRYHHBURATMW-UHFFFAOYSA-N 0 0 491.673 8.227 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)Oc1ccc(C(=S)N2CCOCC2)cc1 ZINC000100969945 569777999 /nfs/dbraw/zinc/77/79/99/569777999.db2.gz HDLOIZQDJHDQNN-UHFFFAOYSA-N 0 0 461.712 7.081 50 30 JKEARN CCCCCCCCCCCCCCNC(=S)NCCCCCCCCCCCCCC ZINC000100989531 569778756 /nfs/dbraw/zinc/77/87/56/569778756.db2.gz HWTXGJSULITOJM-UHFFFAOYSA-N 0 0 468.880 9.853 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)COc1ccc(Cl)cc1Cl ZINC000101003937 569778868 /nfs/dbraw/zinc/77/88/68/569778868.db2.gz FVEKEOZSVLFINN-UHFFFAOYSA-N 0 0 472.541 8.750 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S ZINC000101006484 569778963 /nfs/dbraw/zinc/77/89/63/569778963.db2.gz WUGSUINBEWPPCX-CYVLTUHYSA-N 0 0 472.680 5.324 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000101011713 569779092 /nfs/dbraw/zinc/77/90/92/569779092.db2.gz IBFTWDLOEYOAQT-UHFFFAOYSA-N 0 0 461.647 7.296 50 30 JKEARN CC(C)(C)c1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1 ZINC000036628868 569779176 /nfs/dbraw/zinc/77/91/76/569779176.db2.gz GMAQORLYKKYYPI-JLHYYAGUSA-N 0 0 474.992 5.630 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3C)C2=O)cc1 ZINC000101016071 569779409 /nfs/dbraw/zinc/77/94/09/569779409.db2.gz MCOGNQZAVFMAIX-NKFKGCMQSA-N 0 0 482.671 6.281 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCCN3CCOCC3)C2=O)cc1 ZINC000101016120 569779414 /nfs/dbraw/zinc/77/94/14/569779414.db2.gz PRFUNAFPXIHHHL-ATJXCDBQSA-N 0 0 476.708 5.349 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(N)cc2O)cc1OC ZINC000101016929 569779541 /nfs/dbraw/zinc/77/95/41/569779541.db2.gz GNKAUPKGAIKDSL-UHFFFAOYSA-N 0 0 498.708 8.095 50 30 JKEARN CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Br)cc1 ZINC000101016839 569779571 /nfs/dbraw/zinc/77/95/71/569779571.db2.gz JCRHASYDGFLNJP-UHFFFAOYSA-N 0 0 474.549 7.551 50 30 JKEARN CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000101017751 569779572 /nfs/dbraw/zinc/77/95/72/569779572.db2.gz QKSSBZZUWZSSJM-UHFFFAOYSA-N 0 0 464.543 8.095 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC ZINC000101019955 569779679 /nfs/dbraw/zinc/77/96/79/569779679.db2.gz ILEZBUNFTXLGGO-UHFFFAOYSA-N 0 0 451.824 10.285 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000101020066 569779717 /nfs/dbraw/zinc/77/97/17/569779717.db2.gz FTHFNLZTOCAYKA-UHFFFAOYSA-N 0 0 455.126 10.451 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S ZINC000101021286 569779719 /nfs/dbraw/zinc/77/97/19/569779719.db2.gz QYFQFTYTLKHHPW-ZHZULCJRSA-N 0 0 486.707 5.633 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000101022610 569779794 /nfs/dbraw/zinc/77/97/94/569779794.db2.gz MLOOACUMMHZDLE-MRXNPFEDSA-N 0 0 473.297 6.190 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC(C)=O)c1 ZINC000101022705 569779821 /nfs/dbraw/zinc/77/98/21/569779821.db2.gz WZPAVJYPMMLXMU-UHFFFAOYSA-N 0 0 451.095 8.498 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000101029374 569779996 /nfs/dbraw/zinc/77/99/96/569779996.db2.gz AMSDIXVBVLAQKN-XLNRJJMWSA-N 0 0 460.064 7.485 50 30 JKEARN C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N/N=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000101039518 569780352 /nfs/dbraw/zinc/78/03/52/569780352.db2.gz OMUMTLUSLRNCSH-ANHCSCTASA-N 0 0 494.414 5.772 50 30 JKEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1 ZINC000036748068 569780583 /nfs/dbraw/zinc/78/05/83/569780583.db2.gz DZTWAVAMYSCZES-UHFFFAOYSA-N 0 0 481.484 5.063 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)sc1C ZINC000101069957 569781009 /nfs/dbraw/zinc/78/10/09/569781009.db2.gz GLXONAZVUFOAPZ-SELCWUDQSA-N 0 0 469.360 5.149 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069797 569781080 /nfs/dbraw/zinc/78/10/80/569781080.db2.gz MSSBUFLFOIVJLF-JBCNATCCSA-N 0 0 482.761 6.037 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069799 569781089 /nfs/dbraw/zinc/78/10/89/569781089.db2.gz MSSBUFLFOIVJLF-MRJHHRETSA-N 0 0 482.761 6.037 50 30 JKEARN COc1cc(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)cc(OC)c1OC ZINC000101091741 569782170 /nfs/dbraw/zinc/78/21/70/569782170.db2.gz GXMUNAZRXLICKK-UHFFFAOYSA-N 0 0 455.432 5.908 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nc3ccc(Br)cc3s2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000101096625 569782454 /nfs/dbraw/zinc/78/24/54/569782454.db2.gz ABUZQSOHRNCQMM-YDJIHCHBSA-N 0 0 491.366 5.685 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N(CCC)CCC)SC1=S ZINC000101101649 569782806 /nfs/dbraw/zinc/78/28/06/569782806.db2.gz VSPVFDQZGCDLHK-ZZEZOPTASA-N 0 0 486.707 5.493 50 30 JKEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2 ZINC000037281625 569782903 /nfs/dbraw/zinc/78/29/03/569782903.db2.gz MJOSHOBSVHKJMM-RRPNLBNLSA-N 0 0 460.618 5.119 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(C)c4)c3C)C2=N)S1 ZINC000101102747 569782950 /nfs/dbraw/zinc/78/29/50/569782950.db2.gz CNYBRUOIQFLPBQ-CLKGNMONSA-N 0 0 461.635 6.382 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000101104147 569783044 /nfs/dbraw/zinc/78/30/44/569783044.db2.gz XDTQAIPDOQAPQZ-YDJIHCHBSA-N 0 0 452.279 5.215 50 30 JKEARN C=CCS[C@@]1(Br)NC(c2ccc(OC)cc2)=C[C@@H](c2ccccc2Cl)N1 ZINC000101320919 569793400 /nfs/dbraw/zinc/79/34/00/569793400.db2.gz CPTFBXUFESZYKD-PMACEKPBSA-N 0 0 451.817 5.549 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1 ZINC000101170520 569785908 /nfs/dbraw/zinc/78/59/08/569785908.db2.gz NYMKBNPUZUQIKH-GFMRDNFCSA-N 0 0 453.673 6.870 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(F)c4)c3C)C2=N)S1 ZINC000101187167 569786446 /nfs/dbraw/zinc/78/64/46/569786446.db2.gz BOCZMPVTYUBFSR-DVELLGFNSA-N 0 0 465.598 6.213 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccccc4Cl)c3C)C2=N)S1 ZINC000101202820 569786952 /nfs/dbraw/zinc/78/69/52/569786952.db2.gz FVCXNIOOYBTHRJ-PUHVNPJNSA-N 0 0 482.053 6.727 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)nnc1-c1ccc(C)cc1 ZINC000037397910 569786985 /nfs/dbraw/zinc/78/69/85/569786985.db2.gz KOERKZDURFYDGA-UHFFFAOYSA-N 0 0 484.581 5.713 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)NCc3ccncc3)cc2)nnc1-c1ccccc1Cl ZINC000037398171 569787079 /nfs/dbraw/zinc/78/70/79/569787079.db2.gz JQAWOGOBSKWKET-UHFFFAOYSA-N 0 0 476.005 5.402 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)nnc1-c1ccc(C)cc1 ZINC000037398625 569787371 /nfs/dbraw/zinc/78/73/71/569787371.db2.gz LYFJVVVDTFFPJT-UHFFFAOYSA-N 0 0 470.598 5.993 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N/c1ccc(F)cc1 ZINC000101226171 569787572 /nfs/dbraw/zinc/78/75/72/569787572.db2.gz DEOKWHXNDJTPLQ-OVJLLXBISA-N 0 0 452.338 5.279 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(F)ccc1F ZINC000101264435 569788378 /nfs/dbraw/zinc/78/83/78/569788378.db2.gz YVWIAWIEIZTGMX-WNSKOXEYSA-N 0 0 457.904 5.543 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC ZINC000101285139 569789167 /nfs/dbraw/zinc/78/91/67/569789167.db2.gz WMQIQFIRUDCFBD-DEOSSOPVSA-N 0 0 463.578 5.856 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287226 569789298 /nfs/dbraw/zinc/78/92/98/569789298.db2.gz DLEUJMVQCQSUMK-CJJGVWJISA-N 0 0 482.580 5.566 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287261 569789347 /nfs/dbraw/zinc/78/93/47/569789347.db2.gz DZNLHDDNFSXSSJ-CJJGVWJISA-N 0 0 485.584 5.083 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000101294168 569789967 /nfs/dbraw/zinc/78/99/67/569789967.db2.gz PLMYKNHIFPIPSS-FGEDTZIGSA-N 0 0 495.575 5.239 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000101294170 569789987 /nfs/dbraw/zinc/78/99/87/569789987.db2.gz PLMYKNHIFPIPSS-YREDKMEYSA-N 0 0 495.575 5.239 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000101313621 569792226 /nfs/dbraw/zinc/79/22/26/569792226.db2.gz MDMPZMATCVIYMW-YREDKMEYSA-N 0 0 495.575 5.239 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000101314036 569792519 /nfs/dbraw/zinc/79/25/19/569792519.db2.gz QXGYAGKMZMTBIU-AYWGPLOBSA-N 0 0 486.549 5.643 50 30 JKEARN N#Cc1c(-c2ccc(-c3nc4ccccc4s3)o2)cc2n(c1=N)CCc1cc3c(cc1-2)OCO3 ZINC000101352595 569794109 /nfs/dbraw/zinc/79/41/09/569794109.db2.gz XOIVNFFZVZAXQG-UHFFFAOYSA-N 0 0 464.506 5.328 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Br)ccc2OC)C1=O ZINC000101378216 569795208 /nfs/dbraw/zinc/79/52/08/569795208.db2.gz YSIBJHIUSGZNRW-SFQUDFHCSA-N 0 0 460.349 5.001 50 30 JKEARN COc1ccc2[nH]cc(CCN3C(=O)[C@@H](CC(=O)Nc4ccccc4)S/C3=N/c3ccccc3)c2c1 ZINC000101379630 569795287 /nfs/dbraw/zinc/79/52/87/569795287.db2.gz PWGBZWOLMDNUAP-BGVLTHFVSA-N 0 0 498.608 5.380 50 30 JKEARN C=CCOC(=O)C1=C(C)N(Cc2cc(F)cc(F)c2)C(=O)C[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000037575625 569796032 /nfs/dbraw/zinc/79/60/32/569796032.db2.gz AMFHHQCNGQEIRA-HSZRJFAPSA-N 0 0 453.529 5.782 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)C(C)C)CC3)o1 ZINC000037605681 569798760 /nfs/dbraw/zinc/79/87/60/569798760.db2.gz XQYXCIGYFRSAOC-HHHXNRCGSA-N 0 0 472.585 5.213 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)CC(C)C)CC3)o1 ZINC000037606725 569798999 /nfs/dbraw/zinc/79/89/99/569798999.db2.gz BQDVZENNGBXDPE-GDLZYMKVSA-N 0 0 486.612 5.603 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N/c1nc2ccccc2s1 ZINC000101486154 569799405 /nfs/dbraw/zinc/79/94/05/569799405.db2.gz BRDSIRHSEWAEJV-RHMMOSFISA-N 0 0 452.605 5.202 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N2C)cc1C ZINC000101505527 569801181 /nfs/dbraw/zinc/80/11/81/569801181.db2.gz NENLNBJVGIICIW-HZHQRTMQSA-N 0 0 457.382 7.104 50 30 JKEARN Cc1c(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)c2ccccc2n1Cc1ccc(F)cc1 ZINC000101513558 569801257 /nfs/dbraw/zinc/80/12/57/569801257.db2.gz JCQHLHOCKCBCTB-HYXNHMAPSA-N 0 0 469.585 6.679 50 30 JKEARN CCn1c2ccccc2c2cc(/C=C3/S/C(=N/c4ccc(C(=O)OC)cc4)N(C)C3=O)ccc21 ZINC000101510148 569801313 /nfs/dbraw/zinc/80/13/13/569801313.db2.gz QGJMZYFVKZBLFM-KVFPXDIISA-N 0 0 469.566 5.835 50 30 JKEARN CCCCC(C=O)(CCCC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccc(OC)cc1 ZINC000038402511 569801407 /nfs/dbraw/zinc/80/14/07/569801407.db2.gz SYWBVIDFQNSQIA-UHFFFAOYSA-N 0 0 475.607 5.534 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccc(C#Cc3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000101842911 569806212 /nfs/dbraw/zinc/80/62/12/569806212.db2.gz DVBJJAXWAQKFNE-UHFFFAOYSA-N 0 0 468.593 5.319 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@@H](C(C)(C)C)C3)c1 ZINC000101892636 569807318 /nfs/dbraw/zinc/80/73/18/569807318.db2.gz ZQWSWKBVIBVETM-HRJIBFCWSA-N 0 0 476.642 6.919 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@H](C(C)(C)C)C3)c1 ZINC000101892645 569807337 /nfs/dbraw/zinc/80/73/37/569807337.db2.gz ZQWSWKBVIBVETM-HJHSVFMCSA-N 0 0 476.642 6.919 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3ccc(OC)c(OC)c3)sc3c2CCCCC3)cc1 ZINC000101892822 569807436 /nfs/dbraw/zinc/80/74/36/569807436.db2.gz KISKYJCFJVOKCP-JVWAILMASA-N 0 0 464.587 6.046 50 30 JKEARN CCCCCCCOc1ccc(/C=C2/SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1 ZINC000101968429 569808428 /nfs/dbraw/zinc/80/84/28/569808428.db2.gz RFXQTOKGDFXQII-NJNXFGOHSA-N 0 0 463.647 5.828 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000102056473 569809239 /nfs/dbraw/zinc/80/92/39/569809239.db2.gz HRPHTONRIYNIAN-UHFFFAOYSA-N 0 0 461.646 7.882 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C1=O)S2 ZINC000102144994 569810206 /nfs/dbraw/zinc/81/02/06/569810206.db2.gz OVERHKRYNUARQB-RMEKRLHFSA-N 0 0 481.549 6.152 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(Cl)c3)N(C3CCCCC3)C1=O)S2 ZINC000102152791 569810330 /nfs/dbraw/zinc/81/03/30/569810330.db2.gz SPMXWFLIYYSXGE-NPGCFZLRSA-N 0 0 486.062 6.655 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102169817 569810618 /nfs/dbraw/zinc/81/06/18/569810618.db2.gz FWGCWSZANYONMJ-NPJIAGGLSA-N 0 0 456.542 5.047 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000102175295 569810682 /nfs/dbraw/zinc/81/06/82/569810682.db2.gz AKPKHVMCZDRDIH-IUKMQXEJSA-N 0 0 490.987 5.700 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102175269 569810719 /nfs/dbraw/zinc/81/07/19/569810719.db2.gz JHKBISPLJGMPLJ-CJJGVWJISA-N 0 0 470.569 5.355 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)ccc1OCC(C)C ZINC000102175535 569810753 /nfs/dbraw/zinc/81/07/53/569810753.db2.gz AFRHQCDMEHZESC-NPJIAGGLSA-N 0 0 456.542 5.047 50 30 JKEARN N#CCCN1C(=O)COc2ccc(-c3cc(-c4ccco4)cc(-c4ccc(Cl)cc4)n3)cc21 ZINC000039930129 569812280 /nfs/dbraw/zinc/81/22/80/569812280.db2.gz GBTHPGZBBYLODG-UHFFFAOYSA-N 0 0 455.901 5.968 50 30 JKEARN O=C1CN2c3scc(-c4ccccc4)c3C(=O)NC2=C1c1nc(-c2ccc(F)cc2)cs1 ZINC000102325790 569812427 /nfs/dbraw/zinc/81/24/27/569812427.db2.gz HGFAXBVHQJJBTB-UHFFFAOYSA-N 0 0 459.527 5.179 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(Br)cc1 ZINC000102449839 569813304 /nfs/dbraw/zinc/81/33/04/569813304.db2.gz TTZOFSHYZBCAQM-LJQANCHMSA-N 0 0 464.363 5.129 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C=C1\C(=O)c2ccccc2C1=C1C(=O)c2ccccc2C1=O ZINC000102579893 569814454 /nfs/dbraw/zinc/81/44/54/569814454.db2.gz BMOWTEXFKWNSMR-NWXHSJKSSA-N 0 0 457.529 5.954 50 30 JKEARN Cc1[n-]n(-c2ccccc2)c(=S)c1C=[NH+]CCC[NH+]=Cc1c(C)[n-]n(-c2ccccc2)c1=S ZINC000102655784 569815249 /nfs/dbraw/zinc/81/52/49/569815249.db2.gz AFSMTLISLHXATG-OTMNIUQESA-N 0 0 474.659 5.180 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000102857191 569824608 /nfs/dbraw/zinc/82/46/08/569824608.db2.gz ANKOZLOQVUGXEM-HOGKFDNTSA-N 0 0 474.513 5.460 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000102861685 569825024 /nfs/dbraw/zinc/82/50/24/569825024.db2.gz PUANGZHISMKGFN-IAMBOQNYSA-N 0 0 458.514 5.679 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102864869 569825648 /nfs/dbraw/zinc/82/56/48/569825648.db2.gz ADIAPZQSQREUGL-NPJIAGGLSA-N 0 0 498.604 6.445 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C ZINC000102865446 569825671 /nfs/dbraw/zinc/82/56/71/569825671.db2.gz FNKUMNDWIHDRDW-CZNAVJSXSA-N 0 0 470.569 5.499 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1C ZINC000102868967 569825749 /nfs/dbraw/zinc/82/57/49/569825749.db2.gz HEERTFCUCUHPSX-ZHHPLPSFSA-N 0 0 488.540 5.687 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102874675 569826082 /nfs/dbraw/zinc/82/60/82/569826082.db2.gz WNPCWBMPHYLOJQ-MOBKVPTQSA-N 0 0 497.016 6.172 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000102873937 569826139 /nfs/dbraw/zinc/82/61/39/569826139.db2.gz KGZUFTDTFQZXMA-IAMBOQNYSA-N 0 0 485.521 5.448 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102874673 569826263 /nfs/dbraw/zinc/82/62/63/569826263.db2.gz WNPCWBMPHYLOJQ-HOGKFDNTSA-N 0 0 497.016 6.172 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102874817 569826397 /nfs/dbraw/zinc/82/63/97/569826397.db2.gz VGACVGYWAPSHJJ-JBCNATCCSA-N 0 0 492.578 5.310 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000102876043 569826445 /nfs/dbraw/zinc/82/64/45/569826445.db2.gz BZEVNNFCKFMRSS-FZIYRNTBSA-N 0 0 499.563 5.039 50 30 JKEARN Cc1cc(C)c(C(=O)C=C2Nc3ccccc3NC2=CC(=O)c2c(C)cc(C)cc2C)c(C)c1 ZINC000102882486 569826518 /nfs/dbraw/zinc/82/65/18/569826518.db2.gz MDVZJSKUFBTINT-YXHOTNNGSA-N 0 0 450.582 6.908 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccccc1 ZINC000102876180 569826563 /nfs/dbraw/zinc/82/65/63/569826563.db2.gz BYWUCYSUHLEXII-HOGKFDNTSA-N 0 0 454.507 5.562 50 30 JKEARN CC(C)C/N=C1/SCCN1C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000102927098 569826889 /nfs/dbraw/zinc/82/68/89/569826889.db2.gz XLZXEFJSLJKCGE-WJTDDFOZSA-N 0 0 468.420 5.865 50 30 JKEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000102928204 569827162 /nfs/dbraw/zinc/82/71/62/569827162.db2.gz FEZNWETVHAQXRK-DWEDTRNSSA-N 0 0 466.748 5.248 50 30 JKEARN CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000102928422 569827227 /nfs/dbraw/zinc/82/72/27/569827227.db2.gz FQFMTZPQVIUQTR-HUPAGYGUSA-N 0 0 493.600 5.037 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000102928632 569827476 /nfs/dbraw/zinc/82/74/76/569827476.db2.gz BQAVKORZZRATFJ-ASBZNUFUSA-N 0 0 464.543 5.740 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102929191 569827674 /nfs/dbraw/zinc/82/76/74/569827674.db2.gz NPNKJQSUSQIDQV-SBXHHDGASA-N 0 0 477.944 5.591 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102929192 569827687 /nfs/dbraw/zinc/82/76/87/569827687.db2.gz NPNKJQSUSQIDQV-NXLSWJSLSA-N 0 0 477.944 5.591 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102929703 569827792 /nfs/dbraw/zinc/82/77/92/569827792.db2.gz ITJLUSUROWASOD-IAMBOQNYSA-N 0 0 476.504 5.818 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102929742 569827913 /nfs/dbraw/zinc/82/79/13/569827913.db2.gz CUCVZVPPCRQSJM-AYWGPLOBSA-N 0 0 470.550 5.630 50 30 JKEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102930146 569828016 /nfs/dbraw/zinc/82/80/16/569828016.db2.gz VIFQCDUVERJQKB-BUANBSPESA-N 0 0 498.560 5.326 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102930390 569828105 /nfs/dbraw/zinc/82/81/05/569828105.db2.gz HQJGLAQTORUYTL-YDJIHCHBSA-N 0 0 462.552 5.301 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2)cc1 ZINC000102930901 569828184 /nfs/dbraw/zinc/82/81/84/569828184.db2.gz ZDVADZBKOHBRTB-COUQNMRISA-N 0 0 454.551 5.848 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102931319 569828390 /nfs/dbraw/zinc/82/83/90/569828390.db2.gz YOBBYNSMQXJTOK-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)ccc1OCc1ccccc1 ZINC000102931936 569828611 /nfs/dbraw/zinc/82/86/11/569828611.db2.gz BELHBODEPXXODN-DFXXOVSGSA-N 0 0 490.559 5.591 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Br)c2)cc1 ZINC000102932589 569828833 /nfs/dbraw/zinc/82/88/33/569828833.db2.gz LMZYFRNEVRGCGW-WOOAAIBNSA-N 0 0 499.386 5.157 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102932835 569828963 /nfs/dbraw/zinc/82/89/63/569828963.db2.gz CAXUNLQQLRRLCY-ZHHPLPSFSA-N 0 0 470.550 5.548 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000102933232 569829031 /nfs/dbraw/zinc/82/90/31/569829031.db2.gz HEDWBVVMZCQJCJ-WOOAAIBNSA-N 0 0 484.961 5.057 50 30 JKEARN CCCCCCCC1CCC(C(=O)N[C@H]([C@H](C)CC)[C@@H](O)Nc2ccccc2OCC)CC1 ZINC000102957904 569829924 /nfs/dbraw/zinc/82/99/24/569829924.db2.gz BKYHLMQKACXTRW-ILANYWRXSA-N 0 0 460.703 6.513 50 30 JKEARN COc1cccc(NC(=O)[C@H](OC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)c2ccccc2)c1 ZINC000102957650 569829947 /nfs/dbraw/zinc/82/99/47/569829947.db2.gz LWIVKPKQRDCQFA-WOOPDLCSSA-N 0 0 498.457 5.289 50 30 JKEARN CCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1 ZINC000102991236 569830697 /nfs/dbraw/zinc/83/06/97/569830697.db2.gz HYSFDYYKULLMMN-UHFFFAOYSA-N 0 0 472.695 5.811 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(CCC)nc3sc4c(c32)CCCCC4)CC1 ZINC000102992374 569830757 /nfs/dbraw/zinc/83/07/57/569830757.db2.gz JWKYQGNYJPLTOL-UHFFFAOYSA-N 0 0 456.700 5.922 50 30 JKEARN CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000102996062 569830894 /nfs/dbraw/zinc/83/08/94/569830894.db2.gz YCFJUMBMEUBAII-NDEPHWFRSA-N 0 0 499.696 5.256 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(N2CCCC[C@@H]2C)c(S(=O)(=O)N[C@H](C)CC)c1 ZINC000102993551 569830985 /nfs/dbraw/zinc/83/09/85/569830985.db2.gz PXOUBCVBMMJMIP-UXHICEINSA-N 0 0 451.677 5.441 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc([C@@H]2NC(=S)N(C)C(C)=C2C(=O)OC(C)C)cc1 ZINC000102996619 569831094 /nfs/dbraw/zinc/83/10/94/569831094.db2.gz ZXFREPHWBSXAMQ-QHCPKHFHSA-N 0 0 459.656 5.462 50 30 JKEARN CCCCCCCCCC(=O)N(CCC)CC(=O)N(Cc1ccc(C)o1)Cc1ccc2c(c1)OCO2 ZINC000102997622 569831118 /nfs/dbraw/zinc/83/11/18/569831118.db2.gz DQGOYVBAHVFCRD-UHFFFAOYSA-N 0 0 498.664 6.225 50 30 JKEARN CCCCCCCCCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccc(C)cc2)n1 ZINC000102998279 569831144 /nfs/dbraw/zinc/83/11/44/569831144.db2.gz SGLXVYTVNZMLPF-BJKOFHAPSA-N 0 0 499.721 6.328 50 30 JKEARN CCCCCCCCCCCCCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@@H]1CCCO1 ZINC000103000712 569831230 /nfs/dbraw/zinc/83/12/30/569831230.db2.gz KUGDUCDSRVQZAK-SANMLTNESA-N 0 0 495.726 6.234 50 30 JKEARN CCCCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@@H](C)CC ZINC000103000594 569831233 /nfs/dbraw/zinc/83/12/33/569831233.db2.gz NWGNXWGKVJQLEF-DEOSSOPVSA-N 0 0 481.743 7.243 50 30 JKEARN CCCCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@H](C)CC ZINC000103000595 569831269 /nfs/dbraw/zinc/83/12/69/569831269.db2.gz NWGNXWGKVJQLEF-XMMPIXPASA-N 0 0 481.743 7.243 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@H]2NC(=O)N(CCC)C(C)=C2C(=O)OC)c1 ZINC000103000168 569831273 /nfs/dbraw/zinc/83/12/73/569831273.db2.gz NVSAQWKJRPOJOF-AREMUKBSSA-N 0 0 485.669 6.469 50 30 JKEARN CCCCCCCCC(=O)N(CCCCC)CC(=O)N1CCc2sccc2[C@H]1c1ccccc1C ZINC000103033289 569832190 /nfs/dbraw/zinc/83/21/90/569832190.db2.gz MKHVIHCGNXNUJA-SSEXGKCCSA-N 0 0 496.761 7.300 50 30 JKEARN CCCCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2C)C1 ZINC000103054214 569832431 /nfs/dbraw/zinc/83/24/31/569832431.db2.gz PEFJCSLWMVCGQX-WYMJOSIYSA-N 0 0 497.724 5.532 50 30 JKEARN CCCCCCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCC3 ZINC000103077914 569832473 /nfs/dbraw/zinc/83/24/73/569832473.db2.gz CBBHNMAHCCBXKE-UHFFFAOYSA-N 0 0 499.702 6.047 50 30 JKEARN CCCCCCCCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000103124565 569832991 /nfs/dbraw/zinc/83/29/91/569832991.db2.gz ZGJIFSMYJLOYLX-FQEVSTJZSA-N 0 0 485.097 6.929 50 30 JKEARN Cc1ccc(S(=O)(=O)NC2=CC(=Nc3cccc4ccccc43)C(=O)c3ccccc32)c(C)c1 ZINC000103321177 569834560 /nfs/dbraw/zinc/83/45/60/569834560.db2.gz AZZIOWWPTZKZJA-JVCXMKTPSA-N 0 0 466.562 5.827 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccccc2OCc2ccccc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000103561733 569836186 /nfs/dbraw/zinc/83/61/86/569836186.db2.gz QOZOHJIZEYDLLH-UHFFFAOYSA-N 0 0 474.597 6.752 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(N(CC)CC)cc2OC)C1=O ZINC000103667789 569836980 /nfs/dbraw/zinc/83/69/80/569836980.db2.gz YLHCEWYRZNCSGF-XQNSMLJCSA-N 0 0 496.629 5.484 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O ZINC000103698603 569837142 /nfs/dbraw/zinc/83/71/42/569837142.db2.gz FQUXFFRINKLGPR-PCLIKHOPSA-N 0 0 486.637 6.563 50 30 JKEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)cc3C)C(=O)c3ccccc32)cc1 ZINC000103746254 569837679 /nfs/dbraw/zinc/83/76/79/569837679.db2.gz QFQDDSCRIXMYNE-ZZIIXHQDSA-N 0 0 460.555 5.072 50 30 JKEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)c(C)c1 ZINC000103746239 569837702 /nfs/dbraw/zinc/83/77/02/569837702.db2.gz TXONOBKPUWFOJI-HPNDGRJYSA-N 0 0 495.398 5.436 50 30 JKEARN O=c1nc(Nc2ccccc2)ccn1[C@@H](/N=C(\Cl)c1ccccc1)C(Cl)(Cl)Cl ZINC000103751527 569837769 /nfs/dbraw/zinc/83/77/69/569837769.db2.gz OWWPVCCHSWEGEZ-LYVYQLNUSA-N 0 0 456.160 5.541 50 30 JKEARN COc1ccc(-c2nc3cc(/N=C/c4ccc(-c5cc([N+](=O)[O-])ccc5C)o4)ccc3o2)cc1 ZINC000103753054 569837803 /nfs/dbraw/zinc/83/78/03/569837803.db2.gz YSJRRTYGPSYQRD-JFLMPSFJSA-N 0 0 453.454 6.731 50 30 JKEARN Cc1ccc2oc(-c3ccc(/N=C/C=C/c4ccc(Br)c([N+](=O)[O-])c4)cc3)nc2c1 ZINC000103761734 569837815 /nfs/dbraw/zinc/83/78/15/569837815.db2.gz MTKCIDPKZXGEFB-JRUCXRJDSA-N 0 0 462.303 6.890 50 30 JKEARN CC(C)(C)C1=CC(C(C)(C)C)=C(/C=N/N=C/C2=C(C(C)(C)C)C=C(C(C)(C)C)/C2=N\O)/C1=N/O ZINC000103765592 569837948 /nfs/dbraw/zinc/83/79/48/569837948.db2.gz XMIUHMXIWWCXHY-QVTZSLBBSA-N 0 0 466.670 7.361 50 30 JKEARN C=CC[C@H](C(=O)N(CC=C)Cc1ccc(OC)cc1)c1ccccc1I ZINC000043214615 569838155 /nfs/dbraw/zinc/83/81/55/569838155.db2.gz CZKXLQHXKGCDSO-FQEVSTJZSA-N 0 0 461.343 5.174 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 ZINC000043633131 569838193 /nfs/dbraw/zinc/83/81/93/569838193.db2.gz QNGWCMOPCOAGFS-BDTNDASRSA-N 0 0 478.365 5.605 50 30 JKEARN CCCCCCCCN1C(=O)C(=CNc2cc(Cl)ccc2Cl)C(=O)N(CCCC)C1=O ZINC000103840035 569838343 /nfs/dbraw/zinc/83/83/43/569838343.db2.gz AYQITWOXKGSQDH-FBMGVBCBSA-N 0 0 468.425 6.241 50 30 JKEARN O=C1/C(=C/c2ccc(Sc3ncccn3)o2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 ZINC000103847847 569838601 /nfs/dbraw/zinc/83/86/01/569838601.db2.gz IUHIZZALYBMSOJ-VVODXFKQSA-N 0 0 484.606 5.894 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3c4ccccc4ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000043764370 569838656 /nfs/dbraw/zinc/83/86/56/569838656.db2.gz WTCBYSIMAGWCCW-NHKHRBQYSA-N 0 0 469.519 6.263 50 30 JKEARN COC(=O)C#Cc1ccc(/C=C/c2ccc3ccc(/C=C/c4ccc(C#CC(=O)OC)cc4)cc3c2)cc1 ZINC000043763758 569838660 /nfs/dbraw/zinc/83/86/60/569838660.db2.gz CORILWMIICKRRA-PHEQNACWSA-N 0 0 496.562 6.230 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccc2ccccc21 ZINC000043769635 569838679 /nfs/dbraw/zinc/83/86/79/569838679.db2.gz SEVPIYHSTFRYJT-NHKHRBQYSA-N 0 0 485.974 6.777 50 30 JKEARN C#Cc1cccc(N(Cc2ccco2)C(=O)/C=C\c2csc(N(C(C)=O)c3ccccc3F)n2)c1 ZINC000103892355 569838827 /nfs/dbraw/zinc/83/88/27/569838827.db2.gz UJXUXKSYULYBDX-YPKPFQOOSA-N 0 0 485.540 5.788 50 30 JKEARN CN(C)C(=S)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 ZINC000103888367 569838870 /nfs/dbraw/zinc/83/88/70/569838870.db2.gz MPICYEOTAFJEMR-NVVCTSCSSA-N 0 0 488.598 5.811 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(F)cc3)cnn21 ZINC000044858700 569839393 /nfs/dbraw/zinc/83/93/93/569839393.db2.gz MTIZDDHOZCJQLU-DEOSSOPVSA-N 0 0 474.536 5.331 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(CC)cc2)cc1 ZINC000044859131 569839460 /nfs/dbraw/zinc/83/94/60/569839460.db2.gz MJXAKGZNTBWOKG-AREMUKBSSA-N 0 0 484.600 5.755 50 30 JKEARN CSc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 ZINC000044859110 569839467 /nfs/dbraw/zinc/83/94/67/569839467.db2.gz MGZTZLYUPIDHGV-HSZRJFAPSA-N 0 0 458.587 5.515 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000044858829 569839474 /nfs/dbraw/zinc/83/94/74/569839474.db2.gz FTUBLBJCKSCQHK-HSZRJFAPSA-N 0 0 476.964 5.456 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2cccc(Cl)c2)cc1 ZINC000044858767 569839480 /nfs/dbraw/zinc/83/94/80/569839480.db2.gz DXBZKSSFHAJMPS-DEOSSOPVSA-N 0 0 490.991 5.846 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@@H]2c2ccccc2Cl)C1 ZINC000044858979 569839494 /nfs/dbraw/zinc/83/94/94/569839494.db2.gz CWXCUARECNKLHB-JOCHJYFZSA-N 0 0 481.383 6.100 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000044858826 569839499 /nfs/dbraw/zinc/83/94/99/569839499.db2.gz FTUBLBJCKSCQHK-QHCPKHFHSA-N 0 0 476.964 5.456 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000044858810 569839508 /nfs/dbraw/zinc/83/95/08/569839508.db2.gz CVCBUGGGISKCMF-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000044858807 569839510 /nfs/dbraw/zinc/83/95/10/569839510.db2.gz CVCBUGGGISKCMF-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)ccc1O ZINC000044859202 569839560 /nfs/dbraw/zinc/83/95/60/569839560.db2.gz SIGWTEVDKGSNLQ-HSZRJFAPSA-N 0 0 492.963 5.161 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(C)c(C)c3)cnn21 ZINC000044859315 569839567 /nfs/dbraw/zinc/83/95/67/569839567.db2.gz VJUHSRZAXRRICG-VWLOTQADSA-N 0 0 456.546 5.173 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(F)c(F)c2)cc1 ZINC000044859355 569839583 /nfs/dbraw/zinc/83/95/83/569839583.db2.gz IWMGXFIGIJCBGX-HSZRJFAPSA-N 0 0 462.500 5.380 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(Br)cc2)cc1C ZINC000044859324 569839584 /nfs/dbraw/zinc/83/95/84/569839584.db2.gz XEJBCSAVFAWNRK-QHCPKHFHSA-N 0 0 491.389 5.537 50 30 JKEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@H]2c1cccc(Cl)c1 ZINC000044859271 569839594 /nfs/dbraw/zinc/83/95/94/569839594.db2.gz NUNTXUWYBDAOJQ-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(OC)cc2)cc1 ZINC000044859370 569839604 /nfs/dbraw/zinc/83/96/04/569839604.db2.gz GSRUTRVYTYXLDO-RUZDIDTESA-N 0 0 486.572 5.201 50 30 JKEARN CCN(Cc1ccccc1)c1ccc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000044973830 569839830 /nfs/dbraw/zinc/83/98/30/569839830.db2.gz QQEMCQOTIDCHCM-NRFANRHFSA-N 0 0 458.587 5.436 50 30 JKEARN COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000045939481 569840357 /nfs/dbraw/zinc/84/03/57/569840357.db2.gz LUYRYIDCVRJOHT-UHFFFAOYSA-N 0 0 450.970 5.248 50 30 JKEARN CC[C@@H](C)c1ccc(NC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)NCc2ccncc2)cc1 ZINC000045940434 569840424 /nfs/dbraw/zinc/84/04/24/569840424.db2.gz QASAFERZHXCKGW-GOSISDBHSA-N 0 0 476.577 5.019 50 30 JKEARN Cc1ccc(C(=O)Oc2cccc([C@H]3C4=C(NC5=C3C(=O)CC(C)(C)C5)c3ccccc3C4=O)c2)cc1 ZINC000104147462 569842067 /nfs/dbraw/zinc/84/20/67/569842067.db2.gz IUJKTLAIBQQJFF-AREMUKBSSA-N 0 0 489.571 6.992 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccccc3Cl)CC2)cc1 ZINC000046021967 569842365 /nfs/dbraw/zinc/84/23/65/569842365.db2.gz QYGULLFLSOIEMN-UHFFFAOYSA-N 0 0 462.981 5.137 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000104236347 569843849 /nfs/dbraw/zinc/84/38/49/569843849.db2.gz ZLTVJRNOBIHQAF-WOOAAIBNSA-N 0 0 452.963 5.720 50 30 JKEARN O=c1c(C=[NH+]Cc2cccnc2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000104256092 569844129 /nfs/dbraw/zinc/84/41/29/569844129.db2.gz XBIZSBLQVCCZMT-MZJWZYIUSA-N 0 0 492.029 6.147 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccccn1 ZINC000046125553 569844785 /nfs/dbraw/zinc/84/47/85/569844785.db2.gz YQSBVLPQHSGOJU-UHFFFAOYSA-N 0 0 462.859 5.161 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(N2CCOCC2)c(F)c1 ZINC000048252904 569845570 /nfs/dbraw/zinc/84/55/70/569845570.db2.gz DTSVYUCTJKPDFE-RMKNXTFCSA-N 0 0 456.311 5.581 50 30 JKEARN O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)c1cccc(N2CCOC2=O)c1 ZINC000048361555 569845998 /nfs/dbraw/zinc/84/59/98/569845998.db2.gz AJWRJYIHWJDOQG-VAWYXSNFSA-N 0 0 455.539 5.513 50 30 JKEARN O=[N+]([O-])c1ccc(-c2csc(N=NC(c3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000051329864 569851930 /nfs/dbraw/zinc/85/19/30/569851930.db2.gz SBYNLJUFTMFCOV-NJNXFGOHSA-N 0 0 479.905 6.144 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000051366981 569852338 /nfs/dbraw/zinc/85/23/38/569852338.db2.gz UERXLIRAJGJPEI-IZNZCJHFSA-N 0 0 488.451 5.790 50 30 JKEARN CCCCCCCSc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 ZINC000053319117 569852407 /nfs/dbraw/zinc/85/24/07/569852407.db2.gz SFRMIDBNCOLHLZ-UHFFFAOYSA-N 0 0 467.660 7.413 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000111052900 569860920 /nfs/dbraw/zinc/86/09/20/569860920.db2.gz LDTJLMXPRPQLOJ-CYFVFIRHSA-N 0 0 466.629 6.526 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000111972358 569861152 /nfs/dbraw/zinc/86/11/52/569861152.db2.gz BOJQLQDQYTVLEN-AVRWGWEMSA-N 0 0 456.567 5.454 50 30 JKEARN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118915803 569863122 /nfs/dbraw/zinc/86/31/22/569863122.db2.gz SWKQXKCKMLECFJ-QPMUGXFDSA-N 0 0 456.755 8.391 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118927402 569863816 /nfs/dbraw/zinc/86/38/16/569863816.db2.gz QCXNNNINRUAKEF-QRLRWQARSA-N 0 0 470.657 6.375 50 30 JKEARN O=C1C=C(NCCCCCCNC2=CC(=O)C[C@@H](c3ccccc3)C2)C[C@@H](c2ccccc2)C1 ZINC000137044287 569864823 /nfs/dbraw/zinc/86/48/23/569864823.db2.gz IEYGOBOKEARAOP-WMPKNSHKSA-N 0 0 456.630 5.787 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000138027283 569865553 /nfs/dbraw/zinc/86/55/53/569865553.db2.gz RJUQCBIBXYNAMX-SKNUGPPASA-N 0 0 461.558 5.104 50 30 JKEARN O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO ZINC000142455020 569867525 /nfs/dbraw/zinc/86/75/25/569867525.db2.gz KXWWYFKVBFUVIZ-SGWCAAJKSA-N 0 0 458.562 5.453 50 30 in-vitro JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C(C)[C@]12C#N ZINC000169364785 569868215 /nfs/dbraw/zinc/86/82/15/569868215.db2.gz BJZOVPLVGKMJJW-XWGVYQGASA-N 0 0 467.708 5.736 50 30 aggregator JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000169618326 569868360 /nfs/dbraw/zinc/86/83/60/569868360.db2.gz ZAMLVYDGRVZUIN-ISJGIBHGSA-N 0 0 487.456 6.129 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2cccc(C(F)(F)F)c2)N2C=Cc3ccccc3[C@H]21 ZINC000169619713 569868410 /nfs/dbraw/zinc/86/84/10/569868410.db2.gz KPDVFQWHTPBHBR-MZKUHISZSA-N 0 0 469.466 6.115 50 30 JKEARN C[Si](C)(C)C#Cc1ccc(C#Cc2ccc(C#Cc3ccc(C#Cc4ccccc4)cc3)cc2)cc1 ZINC000169982908 569872700 /nfs/dbraw/zinc/87/27/00/569872700.db2.gz OAZPAZSOEZAXID-UHFFFAOYSA-N 0 0 474.679 7.115 50 30 JKEARN CCOC(=O)[C@@]1(C#N)[C@H]2C=Cc3ncccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1C ZINC000197668565 569873712 /nfs/dbraw/zinc/87/37/12/569873712.db2.gz VCZNNQKWGFMFQI-KWWFCQITSA-N 0 0 477.564 5.022 50 30 JKEARN Cc1ccc(CN2c3ccc(Br)cc3[C@](O)(CC(=O)C=Cc3ccccc3)C2=O)cc1 ZINC000206226966 569874538 /nfs/dbraw/zinc/87/45/38/569874538.db2.gz HVNJHXIRJNSFTQ-LHPDUPQPSA-N 0 0 476.370 5.165 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3C[C@H](C)C[C@H](C)C3)c2C#N)cc1 ZINC000215682644 569877355 /nfs/dbraw/zinc/87/73/55/569877355.db2.gz IFXWHXBMUFINLB-BGYRXZFFSA-N 0 0 471.626 5.892 50 30 JKEARN N#Cc1c(SCC(=O)Oc2ccc(F)cc2F)nc(-c2cccs2)cc1C(F)(F)F ZINC000215681487 569877362 /nfs/dbraw/zinc/87/73/62/569877362.db2.gz PAUDTNBFVFIAOV-UHFFFAOYSA-N 0 0 456.417 5.676 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)Nc3cccc4ncccc43)c(N)c2c1-c1ccc(Cl)cc1 ZINC000215675873 569877366 /nfs/dbraw/zinc/87/73/66/569877366.db2.gz SNBRFLBSOOHXNO-UHFFFAOYSA-N 0 0 470.945 5.453 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c(C#N)cc2C1 ZINC000215707320 569877456 /nfs/dbraw/zinc/87/74/56/569877456.db2.gz OMTVVHCBSVLNLQ-MRXNPFEDSA-N 0 0 462.541 5.639 50 30 JKEARN CCC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)c(C#N)cc2C1 ZINC000215707367 569877497 /nfs/dbraw/zinc/87/74/97/569877497.db2.gz OMTVVHCBSVLNLQ-INIZCTEOSA-N 0 0 462.541 5.639 50 30 JKEARN CC[C@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000215720950 569877525 /nfs/dbraw/zinc/87/75/25/569877525.db2.gz HJABIDVYRLFWHP-ZAHDWXQSSA-N 0 0 478.832 7.302 50 30 JKEARN O=C(Nc1nccs1)[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)c1ccccc1 ZINC000215720226 569877557 /nfs/dbraw/zinc/87/75/57/569877557.db2.gz AOBGVWQVJJQOJU-QDCCHXAWSA-N 0 0 465.003 6.414 50 30 JKEARN Cc1ccc(NC(=O)[C@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)cc1C ZINC000215724663 569877565 /nfs/dbraw/zinc/87/75/65/569877565.db2.gz SUZUZVLOEAFHLB-TYBAKLTESA-N 0 0 486.040 7.575 50 30 JKEARN CCn1c2ccccc2c2ccc(NC(=O)CSc3ccccc3/N=C/c3cccnc3Cl)cc21 ZINC000215741374 569877610 /nfs/dbraw/zinc/87/76/10/569877610.db2.gz YDCGOEYWEXGPOA-KBVAKVRCSA-N 0 0 499.039 7.344 50 30 JKEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(OCCc4ccc5c(c4)CCO5)cc2)CC(=O)O3)C1=O ZINC000217731254 569881229 /nfs/dbraw/zinc/88/12/29/569881229.db2.gz XTNWOWZDYYBJBG-HSZRJFAPSA-N 0 0 482.532 5.553 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(-c5ccccc5)o3)CC(=O)O4)C2=O)cc1 ZINC000217739448 569881293 /nfs/dbraw/zinc/88/12/93/569881293.db2.gz KMDAFTLMHYUFSJ-QEMKNDADSA-N 0 0 464.473 6.012 50 30 biogenic JKEARN C=C(C)COc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2oc(C)cc(=O)c2O)cc1 ZINC000217740400 569881348 /nfs/dbraw/zinc/88/13/48/569881348.db2.gz RCVMSSWYJVTEKB-DEOSSOPVSA-N 0 0 498.579 5.197 50 30 biogenic JKEARN C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)OC1(CCCCC1)CC3=O ZINC000217966105 569882256 /nfs/dbraw/zinc/88/22/56/569882256.db2.gz AOLIKKPEJZFTQC-FQEVSTJZSA-N 0 0 462.542 5.759 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)c1OC ZINC000217971956 569882318 /nfs/dbraw/zinc/88/23/18/569882318.db2.gz RZLDZUXPJKURBQ-NBZOHKLQSA-N 0 0 478.884 5.120 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccc(OC)c1OC)C3=O ZINC000218075301 569882667 /nfs/dbraw/zinc/88/26/67/569882667.db2.gz UYLRCTUVWMUXLW-LPGPRXSPSA-N 0 0 498.531 5.716 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnc5ccccc53)CC(=O)O4)C2=O)c1OC ZINC000218117921 569882771 /nfs/dbraw/zinc/88/27/71/569882771.db2.gz ALDHFARNWNKXLB-CFKHXJFWSA-N 0 0 479.488 5.309 50 30 biogenic JKEARN COc1ccc(/N=C2\S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2C)cc1 ZINC000225385546 569994360 /nfs/dbraw/zinc/99/43/60/569994360.db2.gz KUWNUAJDOHBLPU-NSOYXMAOSA-N 0 0 462.531 5.245 50 30 JKEARN CC/N=C1\S/C(=C\c2cn(CCOc3ccccc3)c3ccc(Br)cc23)C(=O)N1CC ZINC000225438543 569996850 /nfs/dbraw/zinc/99/68/50/569996850.db2.gz GLCNMGWDVKIWIA-PZFZXBCHSA-N 0 0 498.446 5.795 50 30 JKEARN O=C(/C=C/c1cnc2ccccc2n1)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000225518098 570001852 /nfs/dbraw/zinc/00/18/52/570001852.db2.gz FNQCKQVUVZMBBK-ACCUITESSA-N 0 0 482.337 5.797 50 30 JKEARN C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc21 ZINC000226074683 570036011 /nfs/dbraw/zinc/03/60/11/570036011.db2.gz ROLHJJFLLIADON-HXUWFJFHSA-N 0 0 480.652 6.680 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2[C@@H]1CC=CCC1 ZINC000226620090 570038101 /nfs/dbraw/zinc/03/81/01/570038101.db2.gz BCRFWEFLTAXQDV-GDJIYFAZSA-N 0 0 490.047 6.579 50 30 JKEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2[C@@H]2CC=CCC2)cc1 ZINC000226620069 570038103 /nfs/dbraw/zinc/03/81/03/570038103.db2.gz TXWGDFYGFUAFHO-RCRUUEGKSA-N 0 0 499.655 5.612 50 30 JKEARN N#Cc1c(=O)n(Cc2ccccc2)c(SCc2ccccc2)nc1-c1ccc(Br)cc1 ZINC000226761240 570038311 /nfs/dbraw/zinc/03/83/11/570038311.db2.gz WCSSZEDBXJJWOH-UHFFFAOYSA-N 0 0 488.410 5.885 50 30 JKEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCC(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000226758970 570038340 /nfs/dbraw/zinc/03/83/40/570038340.db2.gz DVWVHUFWUVUVRW-HYOGKJQXSA-N 0 0 467.569 5.103 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1cccc(OC)c1 ZINC000226818296 570038622 /nfs/dbraw/zinc/03/86/22/570038622.db2.gz QCDLDMLZPJDVMX-UHFFFAOYSA-N 0 0 493.814 5.286 50 30 JKEARN N#CC(C#N)[C@@H](c1ccc(Cl)cc1)C1C(=O)[C@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O ZINC000226918062 570039300 /nfs/dbraw/zinc/03/93/00/570039300.db2.gz JHLGZEJHQPOMRM-SGNDLWITSA-N 0 0 482.992 6.419 50 30 JKEARN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F ZINC000230074768 570044367 /nfs/dbraw/zinc/04/43/67/570044367.db2.gz MZASFPZPUCODOP-LGUNGRNMSA-N 0 0 462.462 6.419 50 30 JKEARN CCCCCCCCCOC[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]21 ZINC000230125174 570045218 /nfs/dbraw/zinc/04/52/18/570045218.db2.gz HHHLULUHBGEEKM-UBCNIHEASA-N 0 0 466.659 5.999 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1/OCc2nc3ccccc3c(-c3ccccc3)c2C1=O ZINC000230126840 570045227 /nfs/dbraw/zinc/04/52/27/570045227.db2.gz XVXDHGFCWUURCL-AFUMVMLFSA-N 0 0 453.494 5.682 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Br)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000230165500 570046039 /nfs/dbraw/zinc/04/60/39/570046039.db2.gz BQFYSWDBPHKPHY-GVAUOCQISA-N 0 0 480.365 5.733 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc2ccccc21 ZINC000230225386 570046279 /nfs/dbraw/zinc/04/62/79/570046279.db2.gz SEVPIYHSTFRYJT-ZGIBFIJWSA-N 0 0 485.974 6.777 50 30 JKEARN COc1ccc2c(c1)CC[C@H]1[C@@H]3C/C(=C\c4cc(-c5ccccc5)n(C)n4)C(=O)[C@]3(C)CC[C@H]21 ZINC000230217277 570046301 /nfs/dbraw/zinc/04/63/01/570046301.db2.gz IFMNPHXKQINIIN-JTAGDSCSSA-N 0 0 452.598 6.214 50 30 JKEARN COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n21 ZINC000239038539 570048641 /nfs/dbraw/zinc/04/86/41/570048641.db2.gz DJYHQUPQCQXQSB-MUUNZHRXSA-N 0 0 496.632 5.109 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000239433407 570052252 /nfs/dbraw/zinc/05/22/52/570052252.db2.gz XQGNXCNTKJGAAO-VTOVKPRRSA-N 0 0 492.399 5.092 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3N[C@@H](c3ccccc3)C[C@H]4C(F)(F)F)sc2C1 ZINC000239433616 570052382 /nfs/dbraw/zinc/05/23/82/570052382.db2.gz YEEVSZGFDDBJKC-YHBQJITHSA-N 0 0 485.535 5.854 50 30 JKEARN CCOc1ccc(C2=C(C=Nc3ccccc3OC)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000245264636 570061051 /nfs/dbraw/zinc/06/10/51/570061051.db2.gz DQCLKFUNHLAFMG-PMERELPUSA-N 0 0 479.551 7.571 50 30 JKEARN COc1ccc(C2=C(C=Nc3ccc(C)c(C)c3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000245267471 570061138 /nfs/dbraw/zinc/06/11/38/570061138.db2.gz LXUBPGJCSPDKTR-JGCGQSQUSA-N 0 0 489.615 7.967 50 30 JKEARN COc1ccc(C2=C(C=Nc3ccccc3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000245284511 570062484 /nfs/dbraw/zinc/06/24/84/570062484.db2.gz SLMZMQHFSQQHBK-PMERELPUSA-N 0 0 461.561 7.350 50 30 JKEARN CCOc1ccc(/C=C2\C[C@H](C)C/C(=C/c3ccc(OCC)c(OCC)c3)C2=O)cc1OCC ZINC000245309745 570062984 /nfs/dbraw/zinc/06/29/84/570062984.db2.gz FXTHXMXOLRPYBM-BBBBFTRWSA-N 0 0 464.602 6.747 50 30 JKEARN C[C@H]1C/C(=C\c2ccc(Br)s2)C(=O)/C(=C\c2ccc(Br)s2)C1 ZINC000245312851 570063909 /nfs/dbraw/zinc/06/39/09/570063909.db2.gz XYANYVOXWOZGSE-WTMOMKECSA-N 0 0 458.240 6.801 50 30 JKEARN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(O)C[C@@H]4C(=O)O[C@@H]5C[C@]6(C)CCCC(=C)[C@@H]6C[C@H]45)[C@@H]3C[C@@H]12 ZINC000247874454 570070392 /nfs/dbraw/zinc/07/03/92/570070392.db2.gz NHSAUJHOEYLNKH-LURSIRBLSA-N 0 0 497.676 5.306 50 30 biogenic JKEARN CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000248258272 570076878 /nfs/dbraw/zinc/07/68/78/570076878.db2.gz LNXYVRKONSXUKZ-PRKOWYPUSA-N 0 0 498.701 6.407 50 30 biogenic JKEARN CC[C@@H]1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C\c2cccc(Br)c2)C1 ZINC000251643641 570079527 /nfs/dbraw/zinc/07/95/27/570079527.db2.gz MWEKATHLTNDNCZ-OCQZWJNBSA-N 0 0 460.209 7.068 50 30 JKEARN Cc1c(C)c(C)c(CSC(=Nc2cc(Cl)ccc2Cl)N2CCOCC2)c(C)c1C ZINC000252428440 570080335 /nfs/dbraw/zinc/08/03/35/570080335.db2.gz DWCKCBDPIZIWAY-UHFFFAOYSA-N 0 0 451.463 6.789 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O ZINC000252430699 570080406 /nfs/dbraw/zinc/08/04/06/570080406.db2.gz FXBIRHRIYHYRSO-VBMJKLMUSA-N 0 0 460.536 6.471 50 30 JKEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000252429349 570080407 /nfs/dbraw/zinc/08/04/07/570080407.db2.gz GCZQEDYGYFHWIG-UHFFFAOYSA-N 0 0 485.396 6.010 50 30 JKEARN C=CCSc1nc2c(c(-c3ccccc3)c1C#N)C[C@@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C ZINC000252448770 570080866 /nfs/dbraw/zinc/08/08/66/570080866.db2.gz KURWASYTAYGDNT-YCNBMBJDSA-N 0 0 482.737 8.345 50 30 biogenic JKEARN CSc1ccc(C=Nc2ccc3cc4ccc(N=Cc5ccc(SC)cc5)cc4nc3c2)cc1 ZINC000252460847 570081180 /nfs/dbraw/zinc/08/11/80/570081180.db2.gz IOMPDUAZPQLRGH-UHFFFAOYSA-N 0 0 477.658 8.333 50 30 JKEARN O=[N+]([O-])c1ccc(C=Nc2ccccc2-c2ccccc2N=Cc2ccc([N+](=O)[O-])s2)s1 ZINC000252460442 570081183 /nfs/dbraw/zinc/08/11/83/570081183.db2.gz FKSTUUNKHBGIAQ-UHFFFAOYSA-N 0 0 462.512 6.794 50 30 JKEARN CCn1c2ccccc2c2cc(C=Nc3ccc(S(=O)(=O)Nc4c(C)cc(C)cc4C)cc3)ccc21 ZINC000252460210 570081238 /nfs/dbraw/zinc/08/12/38/570081238.db2.gz CPRVUCSNXXENNI-UHFFFAOYSA-N 0 0 495.648 7.291 50 30 JKEARN O=C(/C=C/c1ccccc1)Nc1cccc(/C=C\C(=O)c2cccc(NC(=O)/C=C/c3ccccc3)c2)c1 ZINC000252460867 570081311 /nfs/dbraw/zinc/08/13/11/570081311.db2.gz IRTGHUUUCOCTNB-KJUUBXHASA-N 0 0 498.582 6.887 50 30 JKEARN Brc1ccc(C=Nc2ccc(N=Cc3ccc(Br)s3)cc2)s1 ZINC000252462359 570081332 /nfs/dbraw/zinc/08/13/32/570081332.db2.gz RTEIIJSCGMVIKY-UHFFFAOYSA-N 0 0 454.212 6.836 50 30 JKEARN CCN(CC)c1ccc(C=Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c(O)c1 ZINC000252461191 570081334 /nfs/dbraw/zinc/08/13/34/570081334.db2.gz LDTGTWHJEUMMDZ-UHFFFAOYSA-N 0 0 465.619 5.715 50 30 JKEARN Cc1sc(N=NCc2ccccc2OS(=O)(=O)c2ccc(C)cc2)nc1-c1ccccc1 ZINC000252462915 570081472 /nfs/dbraw/zinc/08/14/72/570081472.db2.gz XIBYJRDURMNTQJ-UHFFFAOYSA-N 0 0 463.584 5.641 50 30 JKEARN O=C(COc1ccc(Cl)cc1Cl)ON=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000252463052 570081477 /nfs/dbraw/zinc/08/14/77/570081477.db2.gz YLUJLZQAVLRICB-RSZIVFDWSA-N 0 0 471.296 5.941 50 30 JKEARN N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@H](c1cccc(C(F)(F)F)c1)N1CCCC1 ZINC000252482565 570081688 /nfs/dbraw/zinc/08/16/88/570081688.db2.gz DJDFPRAPWXCXFS-XMMPIXPASA-N 0 0 476.502 6.634 50 30 JKEARN O=C1c2ccc3c(c2OC1=Cc1cc(F)c(F)c(F)c1)[C@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000252494232 570081957 /nfs/dbraw/zinc/08/19/57/570081957.db2.gz NOYCRUWAIXNMLR-PZEXIZOFSA-N 0 0 489.405 5.415 50 30 JKEARN [O-]c1c(Br)cc(CN=Nc2ncc(C(F)(F)F)cc2Cl)cc1Br ZINC000252513347 570082627 /nfs/dbraw/zinc/08/26/27/570082627.db2.gz YQOZCZBMIMGXNP-UHFFFAOYSA-N 0 0 473.474 5.430 50 30 JKEARN C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252517731 570082956 /nfs/dbraw/zinc/08/29/56/570082956.db2.gz QABLZIUPUILGKC-CJDUJLPGSA-N 0 0 494.676 5.137 50 30 JKEARN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252517733 570082994 /nfs/dbraw/zinc/08/29/94/570082994.db2.gz QABLZIUPUILGKC-WZKXNIOPSA-N 0 0 494.676 5.137 50 30 JKEARN O=C(C1=C(O)C(=Nc2ccc(Br)cn2)O[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000252588833 570083781 /nfs/dbraw/zinc/08/37/81/570083781.db2.gz AEPMOLBNFYIQFB-NRFANRHFSA-N 0 0 498.264 5.388 50 30 JKEARN CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 ZINC000252589324 570083803 /nfs/dbraw/zinc/08/38/03/570083803.db2.gz AIWVSGHQBSPAEQ-OFRCSKJWSA-N 0 0 455.627 6.958 50 30 JKEARN COc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000252589823 570083864 /nfs/dbraw/zinc/08/38/64/570083864.db2.gz ANMOITLKZDTETG-ZTESRENESA-N 0 0 484.555 5.649 50 30 JKEARN COc1ccc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1Br ZINC000252590143 570083920 /nfs/dbraw/zinc/08/39/20/570083920.db2.gz APMPWTFWRFBGGL-UHFFFAOYSA-N 0 0 457.327 7.007 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)N1c1c(C)cccc1C ZINC000252590148 570083924 /nfs/dbraw/zinc/08/39/24/570083924.db2.gz APTPDGLDOKHQGF-DMMIMYHESA-N 0 0 496.676 8.050 50 30 JKEARN COc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000252589821 570083933 /nfs/dbraw/zinc/08/39/33/570083933.db2.gz ANMOITLKZDTETG-JFCXWDENSA-N 0 0 484.555 5.649 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1OC(=O)N(C)C ZINC000252590540 570083972 /nfs/dbraw/zinc/08/39/72/570083972.db2.gz ATDWTEYTWBWYDM-CLFKIUQGSA-N 0 0 487.581 5.954 50 30 JKEARN CCc1cccc2c1NC(=O)/C2=C1\SC(=Nc2cccc(C)c2)N(c2cccc(C)c2)C1=O ZINC000252590825 570083992 /nfs/dbraw/zinc/08/39/92/570083992.db2.gz AVLUDLDQGWCRHI-URAHMEFWSA-N 0 0 453.567 5.997 50 30 JKEARN CCOCCN1C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)SC1=Nc1ccccc1 ZINC000252590315 570084053 /nfs/dbraw/zinc/08/40/53/570084053.db2.gz ARIFYVGGXMUNJH-RLRFCYPDSA-N 0 0 470.392 5.571 50 30 JKEARN COc1cc(C)c(/C=C2/SC(=Nc3ccc(N(C)C)cc3)N(CC(C)C)C2=O)cc1C(C)C ZINC000252592784 570084171 /nfs/dbraw/zinc/08/41/71/570084171.db2.gz BHGLQYPUSXTWNL-PMTVTXKESA-N 0 0 465.663 6.453 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3cccc4ccccc43)N(c3ccccc3)C1=O)S2 ZINC000252592236 570084173 /nfs/dbraw/zinc/08/41/73/570084173.db2.gz BDWBWRDETDVBEQ-DSIDLZBXSA-N 0 0 495.629 7.027 50 30 JKEARN COc1cccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1O ZINC000252591868 570084175 /nfs/dbraw/zinc/08/41/75/570084175.db2.gz BCJCRWMEZZYLTG-NLIPKUAKSA-N 0 0 458.583 6.443 50 30 JKEARN COc1cc(Cl)cc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1O ZINC000252593663 570084230 /nfs/dbraw/zinc/08/42/30/570084230.db2.gz BLDQNTMNZJKZSC-VHKQKKMJSA-N 0 0 493.028 7.096 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)SC1=Nc1ccc(C)c(C)c1 ZINC000252594798 570084283 /nfs/dbraw/zinc/08/42/83/570084283.db2.gz BUOKJOOJIHMJQB-CSMSQXLJSA-N 0 0 467.594 6.378 50 30 JKEARN Cn1c2ccccc2sc1=NN=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)S1 ZINC000252594594 570084286 /nfs/dbraw/zinc/08/42/86/570084286.db2.gz BTWYDZSZOUOUSJ-UHFFFAOYSA-N 0 0 459.625 6.352 50 30 JKEARN CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=Nc1ccc(OC)cc1 ZINC000252593612 570084297 /nfs/dbraw/zinc/08/42/97/570084297.db2.gz BLAZXVCYWSQMAK-OFYGDPCRSA-N 0 0 479.001 6.552 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)SC2=Nc2ccc(Cl)cc2)cc1 ZINC000252594076 570084301 /nfs/dbraw/zinc/08/43/01/570084301.db2.gz BPCQUBJBZUHKFD-QFIPXVFZSA-N 0 0 497.979 5.648 50 30 JKEARN Cc1cc(Br)c(O)c(C=Nc2ccc3oc(-c4ccnc(Br)c4)nc3c2)c1 ZINC000252593991 570084304 /nfs/dbraw/zinc/08/43/04/570084304.db2.gz BODIGIYKOQXHMP-UHFFFAOYSA-N 0 0 487.151 6.179 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)SC1=Nc1cccc2ccccc21 ZINC000252595305 570084378 /nfs/dbraw/zinc/08/43/78/570084378.db2.gz BZGCTRIDEXCQDG-NRFANRHFSA-N 0 0 494.414 5.749 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)SC1=Nc1cccc2ccccc21 ZINC000252595308 570084381 /nfs/dbraw/zinc/08/43/81/570084381.db2.gz BZGCTRIDEXCQDG-OAQYLSRUSA-N 0 0 494.414 5.749 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)SC1=Nc1ccccc1 ZINC000252595535 570084421 /nfs/dbraw/zinc/08/44/21/570084421.db2.gz CBUJROIHBKLIFX-RVNILFKFSA-N 0 0 459.365 5.256 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000252595331 570084422 /nfs/dbraw/zinc/08/44/22/570084422.db2.gz BZLZAUWPOGGDTK-INIZCTEOSA-N 0 0 455.889 5.257 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc(OCc4ccccc4Cl)cc3)C(=O)N2C)cc1 ZINC000252594853 570084424 /nfs/dbraw/zinc/08/44/24/570084424.db2.gz BVQWQTZXGLDDRN-OFYGDPCRSA-N 0 0 463.002 6.715 50 30 JKEARN C=CCN1C(=O)/C(=C2\C=Cc3cc(C)ccc3N2CC)SC1=Nc1ccc2c(c1)OCCO2 ZINC000252595579 570084429 /nfs/dbraw/zinc/08/44/29/570084429.db2.gz CCMYZJSFBBWTHX-LKOACKLQSA-N 0 0 459.571 5.280 50 30 JKEARN O=[N+]([O-])c1ccc(NN=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)c([N+](=O)[O-])c1 ZINC000252595878 570084504 /nfs/dbraw/zinc/08/45/04/570084504.db2.gz CEWFBBJGGANJLM-UHFFFAOYSA-N 0 0 482.521 6.315 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252596017 570084513 /nfs/dbraw/zinc/08/45/13/570084513.db2.gz CFOAWZCXQVJFAO-GOSISDBHSA-N 0 0 481.927 5.814 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)N2CC)cc1 ZINC000252596382 570084552 /nfs/dbraw/zinc/08/45/52/570084552.db2.gz CIUZOJQTONIXEF-ZQWONFHDSA-N 0 0 488.657 6.183 50 30 JKEARN Cc1ccc(C)c(N=C2S/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)N2C)c1 ZINC000252596506 570084560 /nfs/dbraw/zinc/08/45/60/570084560.db2.gz CJIKSMZTANGKOK-GEUZXYBOSA-N 0 0 476.605 6.412 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(Br)ccc3OCC)C(=O)N2C)cc1 ZINC000252596724 570084624 /nfs/dbraw/zinc/08/46/24/570084624.db2.gz CLYJJYZJTVPPGT-GIFQUSADSA-N 0 0 489.391 5.258 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)N2C)cc1 ZINC000252597554 570084653 /nfs/dbraw/zinc/08/46/53/570084653.db2.gz CSOQHJDFKDKUQQ-ZCDVQNCZSA-N 0 0 488.613 5.181 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)N(C)C3=O)o2)cc1 ZINC000252596536 570084662 /nfs/dbraw/zinc/08/46/62/570084662.db2.gz CJZGTCSEQGQAJK-UDYULTBOSA-N 0 0 466.946 6.011 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4ccc(Cl)cc4)N(C)C3=O)o2)cc1 ZINC000252596535 570084675 /nfs/dbraw/zinc/08/46/75/570084675.db2.gz CJZGTCSEQGQAJK-MALGGUPZSA-N 0 0 466.946 6.011 50 30 JKEARN CC(=O)c1ccc(NC(=O)CSc2nc3ccc(N=Cc4ccc(F)cc4)cc3s2)cc1 ZINC000252598206 570084773 /nfs/dbraw/zinc/08/47/73/570084773.db2.gz CYBMCSWOWYQOJB-UHFFFAOYSA-N 0 0 463.559 6.119 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2C)cc1 ZINC000252598708 570084783 /nfs/dbraw/zinc/08/47/83/570084783.db2.gz DCIJEMCXPZNAGX-CLHPWSKPSA-N 0 0 473.598 5.813 50 30 JKEARN CC1=C(C(F)(F)F)C(=NNc2ccc(Br)cc2)C(=O)N1c1nc2ccccc2s1 ZINC000252598415 570084797 /nfs/dbraw/zinc/08/47/97/570084797.db2.gz DABMIQWVVYFZEU-UHFFFAOYSA-N 0 0 481.297 5.710 50 30 JKEARN CC(=O)OCC(C)(C)N(C#N)C(=Nc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000252600213 570084905 /nfs/dbraw/zinc/08/49/05/570084905.db2.gz DOVWCXIUMMRNJU-UHFFFAOYSA-N 0 0 483.739 5.758 50 30 JKEARN COCCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)SC1=Nc1ccccc1 ZINC000252599723 570084915 /nfs/dbraw/zinc/08/49/15/570084915.db2.gz DKQFZJHFMDWRAW-VASVRFFCSA-N 0 0 460.983 5.386 50 30 JKEARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1/SC(=Nc2ccccc2)N(c2ccccc2)C1=O ZINC000252599715 570084924 /nfs/dbraw/zinc/08/49/24/570084924.db2.gz DKMLNXOXLONBDE-ZOXZCZEASA-N 0 0 470.510 5.058 50 30 JKEARN CCOc1ccc(Br)c(C=Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c1O ZINC000252599728 570084938 /nfs/dbraw/zinc/08/49/38/570084938.db2.gz DKTCILMOHWKJBY-UHFFFAOYSA-N 0 0 464.315 6.077 50 30 JKEARN CCOc1ccc(/C=C2\SC(=Nc3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)cc1OC ZINC000252600950 570084992 /nfs/dbraw/zinc/08/49/92/570084992.db2.gz DWIBSQHPLJFQNH-YDUKIQQBSA-N 0 0 486.637 7.136 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252600722 570085073 /nfs/dbraw/zinc/08/50/73/570085073.db2.gz DTHWQDQRXWAUFX-AEALBBRZSA-N 0 0 488.609 6.215 50 30 JKEARN COc1ccc(N=C2S/C(=C/c3sccc3C)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000252600446 570085075 /nfs/dbraw/zinc/08/50/75/570085075.db2.gz DRJYZAGYFMXVFK-AHLKSMJESA-N 0 0 473.623 6.393 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)ccc1O ZINC000252602723 570085212 /nfs/dbraw/zinc/08/52/12/570085212.db2.gz FJXNHWXWJUQJCK-UCMDEINSSA-N 0 0 458.583 6.443 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3c[nH]c4ccc(Br)cc34)C(=O)N2C)cc1 ZINC000252602932 570085249 /nfs/dbraw/zinc/08/52/49/570085249.db2.gz FMMQMFBXBNQOPG-YQVZTTAKSA-N 0 0 484.375 5.341 50 30 JKEARN Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000252603184 570085261 /nfs/dbraw/zinc/08/52/61/570085261.db2.gz FONAZUXSFDASIT-MUBJZNLVSA-N 0 0 495.560 7.280 50 30 JKEARN O=C(CSc1nc2ccc(N=Cc3c(Cl)cccc3Cl)cc2s1)NC1CCCCC1 ZINC000252604476 570085401 /nfs/dbraw/zinc/08/54/01/570085401.db2.gz GAEZELPGTUXSON-UHFFFAOYSA-N 0 0 478.470 6.895 50 30 JKEARN COc1cc(C=Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc(Br)c1O ZINC000252605128 570085441 /nfs/dbraw/zinc/08/54/41/570085441.db2.gz GGCGZVAYUAHMAZ-UHFFFAOYSA-N 0 0 482.403 5.405 50 30 JKEARN COc1ccc(/C=C2/SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c(OC)c1 ZINC000252604872 570085510 /nfs/dbraw/zinc/08/55/10/570085510.db2.gz GESALERPWQKIMG-SNUSUYNMSA-N 0 0 483.593 6.032 50 30 JKEARN Cc1ccc2sc(-c3ccc(N=Cc4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nc2c1 ZINC000252604868 570085529 /nfs/dbraw/zinc/08/55/29/570085529.db2.gz GERVIKBIGCQACD-UHFFFAOYSA-N 0 0 463.389 8.589 50 30 JKEARN Cc1cccc(C)c1N=C(C(=Nc1c(C)cccc1C)N(C)c1ccccc1)N(C)c1ccccc1 ZINC000252605354 570085533 /nfs/dbraw/zinc/08/55/33/570085533.db2.gz GJLCRPQDPQWQSD-UHFFFAOYSA-N 0 0 474.652 7.953 50 30 JKEARN COc1cc(-c2nc3ccccn3c2N=Cc2ccc(-c3ccc(C)c(Cl)c3)o2)ccc1O ZINC000252607316 570085585 /nfs/dbraw/zinc/08/55/85/570085585.db2.gz HAEUSNASLANSPX-UHFFFAOYSA-N 0 0 457.917 6.688 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)SC1=Nc1ccc(CC)cc1 ZINC000252606333 570085601 /nfs/dbraw/zinc/08/56/01/570085601.db2.gz GREOJRZCXUZEEL-IBGZPJMESA-N 0 0 462.402 5.702 50 30 JKEARN COc1cc(C=Nc2ccc(NC(C)=O)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252606134 570085626 /nfs/dbraw/zinc/08/56/26/570085626.db2.gz GPSCNXSITPAXKL-UHFFFAOYSA-N 0 0 450.407 5.013 50 30 JKEARN Fc1cccc(-c2nc3cc(N=Cc4ccc(-c5ccc(Br)cc5)o4)ccc3o2)c1 ZINC000252607324 570085667 /nfs/dbraw/zinc/08/56/67/570085667.db2.gz HAMKKKGZWRXBNP-UHFFFAOYSA-N 0 0 461.290 7.407 50 30 JKEARN CCOC(=O)c1cc2c(nc1C)-c1ccc([N+](=O)[O-])cc1C2=Nc1ccc2c(c1)Cc1ccccc1-2 ZINC000252607802 570085793 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6.145 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=Nc1ccc(C)c(C)c1 ZINC000252610074 570086038 /nfs/dbraw/zinc/08/60/38/570086038.db2.gz HYXVQIPZUMGUIL-MHVJXJAISA-N 0 0 497.620 6.387 50 30 JKEARN COc1ccc(Br)c(C=Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1O ZINC000252610067 570086075 /nfs/dbraw/zinc/08/60/75/570086075.db2.gz HYVKPNFQLFOZCN-UHFFFAOYSA-N 0 0 457.711 6.376 50 30 JKEARN COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000252611892 570086151 /nfs/dbraw/zinc/08/61/51/570086151.db2.gz INXFLIDUDRTFAI-UHFFFAOYSA-N 0 0 479.385 5.202 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)SC2=Nc2ccccc2)cc1 ZINC000252611949 570086157 /nfs/dbraw/zinc/08/61/57/570086157.db2.gz IOQLXOYQKQLWLM-HSZRJFAPSA-N 0 0 477.561 5.037 50 30 JKEARN CCOc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000252612767 570086242 /nfs/dbraw/zinc/08/62/42/570086242.db2.gz IWAHQGFDQXADOP-UHFFFAOYSA-N 0 0 479.385 5.284 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=Nc1ccc(C)c(C)c1 ZINC000252613974 570086350 /nfs/dbraw/zinc/08/63/50/570086350.db2.gz JGDWNDKYLYIXQH-VXWJBAAHSA-N 0 0 471.409 7.494 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=Nc1ccc(C)c(C)c1 ZINC000252613975 570086357 /nfs/dbraw/zinc/08/63/57/570086357.db2.gz JGDWNDKYLYIXQH-WOZVDNMVSA-N 0 0 471.409 7.494 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N2C)cc1 ZINC000252614448 570086359 /nfs/dbraw/zinc/08/63/59/570086359.db2.gz JJNRIDMVWYGKNP-NDMCFCFYSA-N 0 0 463.534 5.254 50 30 JKEARN COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000252613416 570086389 /nfs/dbraw/zinc/08/63/89/570086389.db2.gz JAYRQVZNTQFWBD-ZRAGWZJNSA-N 0 0 493.426 6.883 50 30 JKEARN Cc1ccccc1N=C1S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1c1ccccc1C ZINC000252614617 570086408 /nfs/dbraw/zinc/08/64/08/570086408.db2.gz JKWLDNRUMQCUOH-YTYDTYSUSA-N 0 0 495.560 7.280 50 30 JKEARN CC(=NOC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccncc1 ZINC000252614183 570086430 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6.443 50 30 JKEARN COc1cc(OC)c(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc1Br ZINC000252617334 570086746 /nfs/dbraw/zinc/08/67/46/570086746.db2.gz KQSBFNXBFUVFGI-IGUOQJQCSA-N 0 0 495.398 6.275 50 30 JKEARN O=C1NC(c2ccc(N=Cc3ccccc3)cc2)(c2ccc(N=Cc3ccccc3)cc2)c2ccccc21 ZINC000252617395 570086749 /nfs/dbraw/zinc/08/67/49/570086749.db2.gz KRYBBRVCBMGXNF-UHFFFAOYSA-N 0 0 491.594 7.223 50 30 JKEARN O=C1/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=Nc2ccccc2)N1C1CCCCC1 ZINC000252618626 570086837 /nfs/dbraw/zinc/08/68/37/570086837.db2.gz LIWGUIKUWGHLJT-WWOPGPQISA-N 0 0 451.504 5.260 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252617707 570086873 /nfs/dbraw/zinc/08/68/73/570086873.db2.gz KYQLUVBWCBCUMF-AEVKUXSFSA-N 0 0 491.399 8.062 50 30 JKEARN COc1cc(Br)cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)c1O ZINC000252617962 570086942 /nfs/dbraw/zinc/08/69/42/570086942.db2.gz LCNXPCMXHUBRTF-QUXILYDTSA-N 0 0 481.371 5.972 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc(OC)c1O ZINC000252620009 570087047 /nfs/dbraw/zinc/08/70/47/570087047.db2.gz LVYGNADDXRSGPQ-VRXUDNSFSA-N 0 0 460.555 5.835 50 30 JKEARN Cc1c(N=Cc2ccccc2OCc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C ZINC000252620751 570087145 /nfs/dbraw/zinc/08/71/45/570087145.db2.gz MLKWNRDYWCQKRJ-UHFFFAOYSA-N 0 0 476.374 5.577 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2OCC)SC1=Nc1ccc(OCC)cc1 ZINC000252620119 570087147 /nfs/dbraw/zinc/08/71/47/570087147.db2.gz LXPYXBCBBITIJI-SBEYKLCGSA-N 0 0 481.662 6.344 50 30 JKEARN COc1ccc(/C=C2\SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc1Br ZINC000252620223 570087158 /nfs/dbraw/zinc/08/71/58/570087158.db2.gz LZQYRZNORCZRBK-YOIRLTMBSA-N 0 0 493.426 6.883 50 30 JKEARN COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000252621332 570087281 /nfs/dbraw/zinc/08/72/81/570087281.db2.gz MVTUMIYWTBZNBZ-UHFFFAOYSA-N 0 0 479.385 5.202 50 30 JKEARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000252620758 570087304 /nfs/dbraw/zinc/08/73/04/570087304.db2.gz MLPGAKGZEUFMJF-WVBUVRCRSA-N 0 0 468.510 5.323 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3c(F)cccc3Cl)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252621519 570087382 /nfs/dbraw/zinc/08/73/82/570087382.db2.gz NAJFREIQNIKHNT-YMTOHSTDSA-N 0 0 464.993 7.413 50 30 JKEARN O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=Nc2ccccc2)N1Cc1ccccc1 ZINC000252621694 570087414 /nfs/dbraw/zinc/08/74/14/570087414.db2.gz NESOAEXYHGXFKE-RFWMZAAKSA-N 0 0 465.372 5.959 50 30 JKEARN Cc1ccc(N(C[C@H]2Cn3cccc3C2=NOC(=O)Cc2ccccc2)C(=O)Cc2ccccc2)cc1 ZINC000252621945 570087444 /nfs/dbraw/zinc/08/74/44/570087444.db2.gz NKWSUHOGTWNIJH-AREMUKBSSA-N 0 0 491.591 5.192 50 30 JKEARN O=[N+]([O-])c1cc(C=Nc2ccc(F)c(Cl)c2)ccc1Sc1ccc(Br)cc1 ZINC000252623106 570087702 /nfs/dbraw/zinc/08/77/02/570087702.db2.gz OKIPJGIUXWBAHJ-UHFFFAOYSA-N 0 0 465.731 7.052 50 30 JKEARN Oc1c(C=Nc2ccc(N3CCOCC3)cc2)cc(Br)cc1Cc1ccccc1 ZINC000252622914 570087723 /nfs/dbraw/zinc/08/77/23/570087723.db2.gz 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COc1ccc(Nc2nc(N=NCc3cccc4ccccc43)nc(NCc3ccco3)n2)cc1 ZINC000252625232 570088173 /nfs/dbraw/zinc/08/81/73/570088173.db2.gz QFSXPPLUVUFRMH-UHFFFAOYSA-N 0 0 465.517 5.428 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccccc4C)c3C)C(=O)N2CC)cc1 ZINC000252625101 570088197 /nfs/dbraw/zinc/08/81/97/570088197.db2.gz QDHRHDNSEAZMEY-UYJNXHFOSA-N 0 0 459.615 6.425 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\SC(=Nc2ccccc2C)N(c2ccccc2C)C1=O ZINC000252625500 570088252 /nfs/dbraw/zinc/08/82/52/570088252.db2.gz QLKJMAMIGOIFPU-XMQVWRILSA-N 0 0 464.590 7.274 50 30 JKEARN CC(N=Nc1nc2ccccc2n1Cc1ccccc1)N=Nc1nc2ccccc2n1Cc1ccccc1 ZINC000252625296 570088264 /nfs/dbraw/zinc/08/82/64/570088264.db2.gz QGXCWMLNPUEUKG-UHFFFAOYSA-N 0 0 498.594 7.012 50 30 JKEARN Cc1cccc(C(=O)Nc2ccc(N=Cc3ccc(OC(=O)c4ccc(Cl)cc4)cc3)cc2)c1 ZINC000252625585 570088296 /nfs/dbraw/zinc/08/82/96/570088296.db2.gz QNFHHFCVLJJVLB-UHFFFAOYSA-N 0 0 468.940 6.871 50 30 JKEARN O=S(=O)(c1ccccc1)N1C(=S)N(c2ccccc2)C(=Nc2ccccc2)C1=Nc1ccccc1 ZINC000252625633 570088307 /nfs/dbraw/zinc/08/83/07/570088307.db2.gz QODOCEHJHRJGGR-UHFFFAOYSA-N 0 0 496.617 5.943 50 30 JKEARN CCCCCCCOc1ccc(C=NNC(=S)NCc2ccc(OCCCC)cc2)cc1 ZINC000252625423 570088310 /nfs/dbraw/zinc/08/83/10/570088310.db2.gz QJPHNYFQAXOCCF-UHFFFAOYSA-N 0 0 455.668 6.213 50 30 JKEARN CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2CC)SC1=Nc1ccc2ccccc2c1 ZINC000252626105 570088365 /nfs/dbraw/zinc/08/83/65/570088365.db2.gz QWJUQJAKFQZIAS-CJKMRZRNSA-N 0 0 461.612 6.233 50 30 JKEARN Cc1cc(/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(CC(C)C)C2=O)c(C)n1-c1cccnc1 ZINC000252625976 570088368 /nfs/dbraw/zinc/08/83/68/570088368.db2.gz QTHIWDVRQWLXJX-KXJGCGDTSA-N 0 0 473.646 5.815 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 ZINC000252625873 570088410 /nfs/dbraw/zinc/08/84/10/570088410.db2.gz QRECPYKRXRNFJZ-KOSYGOLRSA-N 0 0 464.568 5.841 50 30 JKEARN COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000252626286 570088424 /nfs/dbraw/zinc/08/84/24/570088424.db2.gz QZTSQVSCBYRBDT-NEAWXCLQSA-N 0 0 452.482 5.791 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=Nc1ccccc1 ZINC000252626227 570088434 /nfs/dbraw/zinc/08/84/34/570088434.db2.gz QYTAMAVRBPCAEG-CYNRLTQQSA-N 0 0 469.566 5.770 50 30 JKEARN COc1cc(OC)c(/C=C2/SC(=Nc3cccc(C)c3)N(c3cccc(C)c3)C2=O)c(OC)c1 ZINC000252625700 570088455 /nfs/dbraw/zinc/08/84/55/570088455.db2.gz QPOPMJMIEIZCIW-FOQODDTFSA-N 0 0 474.582 6.138 50 30 JKEARN CC(C)Oc1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2CCCCC2)c2ccccc12 ZINC000252625864 570088473 /nfs/dbraw/zinc/08/84/73/570088473.db2.gz QQWOVCRWZREANX-UHFFFAOYSA-N 0 0 476.533 6.840 50 30 JKEARN COc1ccccc1NC(=O)CSc1nc2ccc(N=Cc3cc(Cl)ccc3O)cc2s1 ZINC000252626729 570088527 /nfs/dbraw/zinc/08/85/27/570088527.db2.gz RENZYRKZGMDBKC-UHFFFAOYSA-N 0 0 484.002 6.145 50 30 JKEARN CCCCNC(=O)CSc1nc2ccc(N=Cc3cc(Br)ccc3O)cc2s1 ZINC000252626826 570088559 /nfs/dbraw/zinc/08/85/59/570088559.db2.gz RGIHETULSZYMFH-UHFFFAOYSA-N 0 0 478.437 5.523 50 30 JKEARN O=C1/C(=C\c2cccc(OCc3ccccc3F)c2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000252627239 570088676 /nfs/dbraw/zinc/08/86/76/570088676.db2.gz RPJLKRODMSRPPU-JIMKRCDISA-N 0 0 484.552 6.802 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252627262 570088693 /nfs/dbraw/zinc/08/86/93/570088693.db2.gz RQAOYTLAJIFOHL-SIFMURAYSA-N 0 0 467.506 6.663 50 30 JKEARN CCCN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)SC1=Nc1ccc(OCC)cc1 ZINC000252627528 570088697 /nfs/dbraw/zinc/08/86/97/570088697.db2.gz RWIRDKNBDBCARE-SUOSWRNOSA-N 0 0 476.558 5.798 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3c(F)cccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252627223 570088707 /nfs/dbraw/zinc/08/87/07/570088707.db2.gz RPDYEIVEGILFGE-ORNHTSQXSA-N 0 0 464.993 7.521 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\SC(=Nc2cccc(C)c2)N(c2cccc(C)c2)C1=O ZINC000252628033 570088767 /nfs/dbraw/zinc/08/87/67/570088767.db2.gz SGTLTLYGCWCCMK-XMQVWRILSA-N 0 0 464.590 7.274 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3c(Cl)cccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252627875 570088807 /nfs/dbraw/zinc/08/88/07/570088807.db2.gz SDDHXCCPRHCBIR-ORNHTSQXSA-N 0 0 481.448 8.036 50 30 JKEARN COc1ccc(C=NNc2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1OC ZINC000252628083 570088854 /nfs/dbraw/zinc/08/88/54/570088854.db2.gz SHQNDWJMGGWIRX-UHFFFAOYSA-N 0 0 462.347 6.128 50 30 JKEARN Cc1cccc(N=C2S/C(=C/c3ccccc3Br)C(=O)N2c2cccc(C)c2)c1 ZINC000252628335 570088960 /nfs/dbraw/zinc/08/89/60/570088960.db2.gz SNXYBKUEWYNISA-MUJYFGONSA-N 0 0 463.400 6.875 50 30 JKEARN CCCCCCOc1ccc(N=C(CC)C(CC)=Nc2ccc(OCCCCCC)cc2)cc1 ZINC000252629188 570089005 /nfs/dbraw/zinc/08/90/05/570089005.db2.gz UAPIXDVFJHGFDW-UHFFFAOYSA-N 0 0 464.694 9.270 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)SC1=Nc1cccc2ccccc21 ZINC000252629316 570089055 /nfs/dbraw/zinc/08/90/55/570089055.db2.gz UDLJMPAIJRHBPR-HSZRJFAPSA-N 0 0 457.599 5.911 50 30 JKEARN Cc1cccc(N=C2S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2cccc(C)c2)c1 ZINC000252629371 570089064 /nfs/dbraw/zinc/08/90/64/570089064.db2.gz UEMWUXCAVGVLOW-ZHWKOZAQSA-N 0 0 485.008 8.025 50 30 JKEARN CCOc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)N(C)C2=O)cc1OC ZINC000252629294 570089072 /nfs/dbraw/zinc/08/90/72/570089072.db2.gz UCUZPEQVCKLAON-VRNDSHPYSA-N 0 0 477.380 5.099 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1c1ccccc1CC ZINC000252629644 570089164 /nfs/dbraw/zinc/08/91/64/570089164.db2.gz UKUQFOVGPGVFPM-ZMHPJOFJSA-N 0 0 473.554 6.677 50 30 JKEARN CCC(=O)Oc1ccc(/C=C2/SC(=Nc3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)cc1 ZINC000252629827 570089167 /nfs/dbraw/zinc/08/91/67/570089167.db2.gz UOLYRJBQJKYQCO-IEXRNCSJSA-N 0 0 484.621 7.044 50 30 JKEARN O=C1/C(=C\c2c[nH]c3ccc(Br)cc23)SC(=Nc2ccccc2)N1C1CCCCCC1 ZINC000252629438 570089180 /nfs/dbraw/zinc/08/91/80/570089180.db2.gz UFTXSOQQQGSJPJ-YNRWKYOSSA-N 0 0 494.458 7.257 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C2/C(=O)Nc3ccc(F)cc32)C(=O)N1c1c(C)cccc1C ZINC000252630488 570089233 /nfs/dbraw/zinc/08/92/33/570089233.db2.gz VAOWXDZBUIJABM-SJMAVPNJSA-N 0 0 471.557 6.190 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2cc(Cl)c(O)c(OC)c2)C(=O)N1c1ccccc1CC ZINC000252630138 570089277 /nfs/dbraw/zinc/08/92/77/570089277.db2.gz UVKZDRXJKSDYRQ-YCBRDWMHSA-N 0 0 493.028 6.988 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc(OC)cc3OC)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252630849 570089386 /nfs/dbraw/zinc/08/93/86/570089386.db2.gz VEUZZKAEMKDAEG-YTYDTYSUSA-N 0 0 472.610 6.637 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2ccc(SC)cc2)C(=O)N1c1ccccc1CC ZINC000252631782 570089398 /nfs/dbraw/zinc/08/93/98/570089398.db2.gz VMHFJHGYELXQGF-OFGWUVNBSA-N 0 0 458.652 7.342 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)SC1=Nc1ccc(OCC)cc1 ZINC000252631863 570089400 /nfs/dbraw/zinc/08/94/00/570089400.db2.gz VNJJIXFXDASIOV-NZBFAAGASA-N 0 0 460.983 5.770 50 30 JKEARN COc1cc(OC)c(/C=C2/SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000252631049 570089405 /nfs/dbraw/zinc/08/94/05/570089405.db2.gz VHEBCKRGLVYDCW-YNRWKYOSSA-N 0 0 482.508 5.799 50 30 JKEARN CCN(CC)c1ccc(C=NN=C2N=C(Nc3ccccc3)C(=Nc3ccccc3)S2)c(O)c1 ZINC000252631374 570089416 /nfs/dbraw/zinc/08/94/16/570089416.db2.gz VKJQCQBXWCWNTG-UHFFFAOYSA-N 0 0 470.602 5.725 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3cccc(OC)c3O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252633295 570089468 /nfs/dbraw/zinc/08/94/68/570089468.db2.gz WBSCECCSPNKGBM-JKTGJUOXSA-N 0 0 458.583 6.334 50 30 JKEARN COc1ccc(/C=C2/SC(=Nc3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c2ccccc12 ZINC000252631992 570089482 /nfs/dbraw/zinc/08/94/82/570089482.db2.gz VNVBLFRKPKDLCU-CVCUATOJSA-N 0 0 492.644 7.891 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1O ZINC000252632783 570089494 /nfs/dbraw/zinc/08/94/94/570089494.db2.gz VWSGQUAACDVGPI-UHFFFAOYSA-N 0 0 485.765 7.074 50 30 JKEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br ZINC000252633995 570089597 /nfs/dbraw/zinc/08/95/97/570089597.db2.gz WJFBSOBCFINXIZ-UHFFFAOYSA-N 0 0 490.365 5.576 50 30 JKEARN CN1C(=NC(=O)Oc2ccccc2)[C@H](c2ccccc2Cl)N(C)[C@@H]1c1ccccc1Cl ZINC000252633500 570089600 /nfs/dbraw/zinc/08/96/00/570089600.db2.gz WDXLIGQMAWBRFV-GMAHTHKFSA-N 0 0 454.357 6.208 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccc(N(CC)CC)cc3OC)C(=O)N2CC)cc1 ZINC000252633574 570089601 /nfs/dbraw/zinc/08/96/01/570089601.db2.gz WEIKIKDSIGUYGJ-MPVWDOOLSA-N 0 0 453.608 5.564 50 30 JKEARN CN1c2ccccc2S/C1=C1\SC(=Nc2ccc(C3CCCCC3)cc2)N(c2ccccc2)C1=O ZINC000252634171 570089635 /nfs/dbraw/zinc/08/96/35/570089635.db2.gz WKTGHTKYSUSOSB-PMPMFFNXSA-N 0 0 497.689 7.913 50 30 JKEARN CC(C)(C)c1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(C(C)(C)C)c1O ZINC000252635022 570089715 /nfs/dbraw/zinc/08/97/15/570089715.db2.gz WTJHIXLJNKZFNP-IUWMJDHMSA-N 0 0 484.665 7.796 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1 ZINC000252634189 570089730 /nfs/dbraw/zinc/08/97/30/570089730.db2.gz WKUMBBGXGMHRHC-POLMPROESA-N 0 0 463.400 6.875 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)N(CCC)C2=O)cc1OC ZINC000252634260 570089733 /nfs/dbraw/zinc/08/97/33/570089733.db2.gz WLZDVCLGIIAARJ-OORCVBGGSA-N 0 0 487.021 6.326 50 30 JKEARN Cc1cc2c(c(C)c1)NC(=O)/C2=C1\SC(=Nc2cc(C)cc(C)c2)N(c2cc(C)cc(C)c2)C1=O ZINC000252634820 570089754 /nfs/dbraw/zinc/08/97/54/570089754.db2.gz WRLALQJBMXVFAO-ROWSNLONSA-N 0 0 481.621 6.668 50 30 JKEARN COc1ccc(-c2nc3cc(N=C/C=C\c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1Br ZINC000252634870 570089765 /nfs/dbraw/zinc/08/97/65/570089765.db2.gz WSJUOVHSJFDMKJ-QPZKLWCQSA-N 0 0 478.302 6.590 50 30 JKEARN Clc1ccc(-c2ccc(C=Nc3ccc4oc(-c5ccccc5Br)nc4c3)o2)cc1 ZINC000252634468 570089777 /nfs/dbraw/zinc/08/97/77/570089777.db2.gz WOECGXDAOXSMIQ-UHFFFAOYSA-N 0 0 477.745 7.921 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1O ZINC000252634477 570089787 /nfs/dbraw/zinc/08/97/87/570089787.db2.gz WOIVOFBWONMYII-UHFFFAOYSA-N 0 0 471.738 6.766 50 30 JKEARN Clc1ccc(C=Nc2ccc(Sc3ccc(N=Cc4ccc(Cl)cc4)cc3)cc2)cc1 ZINC000252635964 570089907 /nfs/dbraw/zinc/08/99/07/570089907.db2.gz XDFCDSFXBHLMSA-UHFFFAOYSA-N 0 0 461.417 8.646 50 30 JKEARN O=C(C=Cc1ccc(Br)cc1)Oc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000252635901 570089909 /nfs/dbraw/zinc/08/99/09/570089909.db2.gz XBKIGYNCQTUPRO-RRHMFZOISA-N 0 0 466.291 5.422 50 30 JKEARN N#Cc1c(=O)n(N=Cc2ccc([N+](=O)[O-])cc2)c2c(c1-c1ccccc1)CCC/C2=C\c1ccccc1 ZINC000252636942 570090031 /nfs/dbraw/zinc/09/00/31/570090031.db2.gz XOBIBXCESZBCEX-BOLPUMBXSA-N 0 0 486.531 6.054 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccccc4C)c3C)C(=O)N2C)cc1 ZINC000252636483 570090042 /nfs/dbraw/zinc/09/00/42/570090042.db2.gz XIRIBFFFHQDEJC-VRXUDNSFSA-N 0 0 459.571 5.423 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc(OC)c(C)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252637168 570090063 /nfs/dbraw/zinc/09/00/63/570090063.db2.gz XPSHOBWDGQFYGH-ZQWONFHDSA-N 0 0 456.611 6.937 50 30 JKEARN C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ccc(Br)cc1 ZINC000252637639 570090076 /nfs/dbraw/zinc/09/00/76/570090076.db2.gz XUYMQWJTGBEOEZ-GSKQFGKRSA-N 0 0 458.406 5.609 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(Br)ccc3OCC#N)C(=O)N2CC)cc1 ZINC000252637618 570090157 /nfs/dbraw/zinc/09/01/57/570090157.db2.gz XURUTQKWWWYXHX-ONWPUYBOSA-N 0 0 486.391 5.374 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)N2C)cc1 ZINC000252638371 570090198 /nfs/dbraw/zinc/09/01/98/570090198.db2.gz YBPPCVPFKWGZEV-CQQVBEJESA-N 0 0 497.576 5.548 50 30 JKEARN Cc1ccc(N=C2S/C(=C3/c4cc([N+](=O)[O-])ccc4N(C)C3=O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252639269 570090202 /nfs/dbraw/zinc/09/02/02/570090202.db2.gz YIVZOTBPVAFHGJ-SHXUIJRESA-N 0 0 484.537 5.367 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc(Cl)c1OC(C)C ZINC000252638339 570090226 /nfs/dbraw/zinc/09/02/26/570090226.db2.gz YBJHPHCNUXUFLP-OYCLJWPKSA-N 0 0 497.016 6.923 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1/SC(=Nc2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000252638536 570090232 /nfs/dbraw/zinc/09/02/32/570090232.db2.gz YDUNYPDBYHMQDE-YJWRWTPISA-N 0 0 484.433 7.172 50 30 JKEARN O=[N+]([O-])c1cc(C=Nc2cc(Cl)cc(Cl)c2)ccc1Sc1ccc(Br)cc1 ZINC000252639083 570090248 /nfs/dbraw/zinc/09/02/48/570090248.db2.gz YIGYJTBEWMVJOH-UHFFFAOYSA-N 0 0 482.186 7.566 50 30 JKEARN Cc1ccc2c(c1)sc(=NN=Cc1cc(Br)ccc1O)n2Cc1ccccc1 ZINC000252640180 570090302 /nfs/dbraw/zinc/09/03/02/570090302.db2.gz YQSKDHJRQBBKJY-UHFFFAOYSA-N 0 0 452.377 5.462 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)SC1=Nc1ccc(OC)cc1 ZINC000252639526 570090347 /nfs/dbraw/zinc/09/03/47/570090347.db2.gz YLFJVDZTJWZYHG-FTNSYOLJSA-N 0 0 486.391 5.374 50 30 JKEARN CCOc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)cc1Br ZINC000252639784 570090353 /nfs/dbraw/zinc/09/03/53/570090353.db2.gz YNPYVAMAWRULSZ-VXMHBOQLSA-N 0 0 461.381 5.098 50 30 JKEARN CC(C)Oc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)N(c2ccccc2)C1=O ZINC000252641140 570090415 /nfs/dbraw/zinc/09/04/15/570090415.db2.gz ZAINKZDLZHRJMC-WNOHRPASSA-N 0 0 493.426 7.045 50 30 JKEARN CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)SC1=Nc1ccc(Br)cc1 ZINC000252641378 570090423 /nfs/dbraw/zinc/09/04/23/570090423.db2.gz ZDBOCFIUYWXWQS-CQSZACIVSA-N 0 0 487.206 5.346 50 30 JKEARN CCOC(=O)c1c(C)c(C)sc1N=Cc1c2c(cc(C(C)(C)C)c1O)oc1c2CCCC1 ZINC000252640641 570090431 /nfs/dbraw/zinc/09/04/31/570090431.db2.gz YWBTUCOTPKPXIQ-UHFFFAOYSA-N 0 0 453.604 6.920 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Br)cc(OCC)c2O)SC1=Nc1ccc(OC)cc1 ZINC000252640871 570090438 /nfs/dbraw/zinc/09/04/38/570090438.db2.gz YXVLWLVMPSKNBO-PNVGRYOSSA-N 0 0 491.407 5.576 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3ccc4ccccc4c3)N(c3ccccc3)C1=O)S2 ZINC000252641845 570090505 /nfs/dbraw/zinc/09/05/05/570090505.db2.gz ZGRGHEQUVBNRFI-GTFRVPHDSA-N 0 0 495.629 7.027 50 30 JKEARN CCN1C(=O)/C(=C2\Sc3ccc(Cl)cc3N2C)SC1=Nc1ccc(Oc2ccccc2)cc1 ZINC000252642314 570090524 /nfs/dbraw/zinc/09/05/24/570090524.db2.gz ZKZHVKQTWLQWDR-ZCSQBBTLSA-N 0 0 494.041 7.126 50 30 JKEARN COc1ccccc1NC(=O)COc1c(Br)cc(C=NNc2ccc(C)cc2)cc1OC ZINC000252642010 570090544 /nfs/dbraw/zinc/09/05/44/570090544.db2.gz ZIBLINXXQYNNNK-UHFFFAOYSA-N 0 0 498.377 5.238 50 30 JKEARN Cc1cccc(C)c1N=C1N=C(N2CCOCC2)N(c2cccc(C(F)(F)F)c2)C12CCCC2 ZINC000252642378 570090589 /nfs/dbraw/zinc/09/05/89/570090589.db2.gz ZLVVJBMEPODZKL-UHFFFAOYSA-N 0 0 470.539 5.873 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000252642711 570090593 /nfs/dbraw/zinc/09/05/93/570090593.db2.gz ZOQGEIWQMCWZFO-FKBYEOEOSA-N 0 0 478.365 5.730 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)SC1=Nc1ccc(Oc2ccccc2)cc1 ZINC000252642311 570090600 /nfs/dbraw/zinc/09/06/00/570090600.db2.gz ZKZHVKQTWLQWDR-CNUWFNLDSA-N 0 0 494.041 7.126 50 30 JKEARN COc1ccc(/C=C/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000252643856 570090682 /nfs/dbraw/zinc/09/06/82/570090682.db2.gz ZXVLRQGGFVXVOY-QJVPVIFKSA-N 0 0 468.622 7.294 50 30 JKEARN CN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000252643204 570090708 /nfs/dbraw/zinc/09/07/08/570090708.db2.gz ZTJOPTYFQIPKPQ-NMYLSWQBSA-N 0 0 497.418 5.001 50 30 JKEARN O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252643320 570090709 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CC(=O)c1ccc(-c2ccc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=Cc3ccco3)C5=O)o2)cc1 ZINC000253398676 570096229 /nfs/dbraw/zinc/09/62/29/570096229.db2.gz CGCZPJKXEGVOKY-GEUHTFEZSA-N 0 0 466.445 5.799 50 30 biogenic JKEARN C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O ZINC000253399905 570096439 /nfs/dbraw/zinc/09/64/39/570096439.db2.gz DKWLFIIINSECBS-JJUBJSHISA-N 0 0 458.466 5.300 50 30 biogenic JKEARN COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O ZINC000253411976 570097824 /nfs/dbraw/zinc/09/78/24/570097824.db2.gz PMAVGXHNIZDEMV-GEUHTFEZSA-N 0 0 451.478 5.244 50 30 biogenic JKEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1)[C@@H](c1ccccc1OCc1ccccn1)CC(=O)O3 ZINC000253413943 570098321 /nfs/dbraw/zinc/09/83/21/570098321.db2.gz WAWHPDKIQPHPII-IPLHSMHLSA-N 0 0 475.500 5.718 50 30 biogenic JKEARN CC(=O)O[C@]1(C#C[C@]2(OC(C)=O)C[C@H](C)S[C@@H]3CCCC[C@@H]32)C[C@H](C)S[C@@H]2CCCC[C@@H]21 ZINC000253489418 570100078 /nfs/dbraw/zinc/10/00/78/570100078.db2.gz FELDDAOYJBZONA-MGHMSZLVSA-N 0 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ZINC000253498764 570100715 /nfs/dbraw/zinc/10/07/15/570100715.db2.gz QOQFATCOQCUIQF-OAZODQJDSA-N 0 0 497.676 5.250 50 30 biogenic JKEARN CC(=O)N[C@H](C)CCC(=O)C(C)=C1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253498763 570100772 /nfs/dbraw/zinc/10/07/72/570100772.db2.gz QOQFATCOQCUIQF-HIZYOSBNSA-N 0 0 497.676 5.250 50 30 biogenic JKEARN C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499470 570100961 /nfs/dbraw/zinc/10/09/61/570100961.db2.gz HRDICSRHUYHWAD-OJXXPVRESA-N 0 0 492.747 9.293 50 30 biogenic JKEARN CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2[C@@H](C)C1=O ZINC000253499582 570100974 /nfs/dbraw/zinc/10/09/74/570100974.db2.gz KESBUZBXJMXUNA-CSOLKCHESA-N 0 0 495.704 5.785 50 30 biogenic JKEARN CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@H]54)[C@H]3CC[C@H]2C1 ZINC000253499879 570101058 /nfs/dbraw/zinc/10/10/58/570101058.db2.gz QLMCYKSYVNYOKN-ZNJXZIGXSA-N 0 0 484.677 5.854 50 30 biogenic JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253499885 570101076 /nfs/dbraw/zinc/10/10/76/570101076.db2.gz QOSWRJIBJZXASV-ZXQHKERYSA-N 0 0 496.698 9.180 50 30 biogenic JKEARN CCC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@H]54)[C@@H]3CC[C@H]2C1 ZINC000253499876 570101116 /nfs/dbraw/zinc/10/11/16/570101116.db2.gz QLMCYKSYVNYOKN-IIIOQSEASA-N 0 0 484.677 5.854 50 30 biogenic JKEARN CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253501635 570102480 /nfs/dbraw/zinc/10/24/80/570102480.db2.gz GXDRQKRSEWVQDF-HJKXMAOMSA-N 0 0 481.633 5.381 50 30 JKEARN CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253501638 570102485 /nfs/dbraw/zinc/10/24/85/570102485.db2.gz GXDRQKRSEWVQDF-PAJBLDNGSA-N 0 0 481.633 5.381 50 30 JKEARN C[C@@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O ZINC000253508444 570102693 /nfs/dbraw/zinc/10/26/93/570102693.db2.gz KRKZQUNPYMHJMV-UYAHAVRASA-N 0 0 463.061 8.595 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253530649 570102957 /nfs/dbraw/zinc/10/29/57/570102957.db2.gz OSJWUPILPXIQLP-NNFXNUTCSA-N 0 0 497.764 8.036 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253530764 570102968 /nfs/dbraw/zinc/10/29/68/570102968.db2.gz XUDTWJGGQFHXCR-TZXULJSLSA-N 0 0 484.765 7.568 50 30 biogenic JKEARN CC(C)[C@H]1CC[C@@]2(C#N)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)C[C@H](C)C(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253532075 570103093 /nfs/dbraw/zinc/10/30/93/570103093.db2.gz ZFEOXZZUGSBRCR-XZBAAQCWSA-N 0 0 451.739 8.063 50 30 JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CC[C@@H](OC(=O)c5ccccc5)[C@]4(C)CC[C@H]32)C1 ZINC000253531946 570103110 /nfs/dbraw/zinc/10/31/10/570103110.db2.gz RUUXMVUZYYEGSV-GTKOSLATSA-N 0 0 450.575 5.286 50 30 JKEARN C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000253533343 570103344 /nfs/dbraw/zinc/10/33/44/570103344.db2.gz ILBQPUONEWYHNJ-QQINFNOISA-N 0 0 456.652 5.061 50 30 biogenic JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253534053 570103415 /nfs/dbraw/zinc/10/34/15/570103415.db2.gz XLWMRUYWHMZZTI-SRBHMCLOSA-N 0 0 482.690 5.905 50 30 biogenic JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533660 570103444 /nfs/dbraw/zinc/10/34/44/570103444.db2.gz PDMSRLCGHWRZSD-WHOALZMRSA-N 0 0 477.649 5.238 50 30 biogenic JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253534541 570103555 /nfs/dbraw/zinc/10/35/55/570103555.db2.gz QCXNNNINRUAKEF-KPFNDMFUSA-N 0 0 470.657 6.375 50 30 JKEARN O=C1c2ccc3c(c2OC1=Cc1c(F)cccc1Cl)[C@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000253623883 570105362 /nfs/dbraw/zinc/10/53/62/570105362.db2.gz RVKCVKXMLIDQLB-PWKYRQDESA-N 0 0 487.870 5.790 50 30 JKEARN CCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCC)cc3)c(Cl)c2)cc1 ZINC000254321163 570105576 /nfs/dbraw/zinc/10/55/76/570105576.db2.gz YQLPULFVUJRTHY-UHFFFAOYSA-N 0 0 491.075 8.979 50 30 JKEARN O=[N+]([O-])c1cccc(C=Nc2ccc(Oc3ccc(N=Cc4cccc([N+](=O)[O-])c4)cc3)cc2)c1 ZINC000254462182 570105789 /nfs/dbraw/zinc/10/57/89/570105789.db2.gz FZBHREQRCQGHNR-UHFFFAOYSA-N 0 0 466.453 6.797 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C=O)=C(O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000257198935 570107379 /nfs/dbraw/zinc/10/73/79/570107379.db2.gz MHIYJJQLLXOWKA-UHUNYAJZSA-N 0 0 496.732 7.438 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C=O)=C(O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000257198934 570107410 /nfs/dbraw/zinc/10/74/10/570107410.db2.gz MHIYJJQLLXOWKA-UHLWLBCNSA-N 0 0 496.732 7.438 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]34C)[C@H]1C/C(=C\c1ccccc1)C2=O ZINC000257347801 570152237 /nfs/dbraw/zinc/15/22/37/570152237.db2.gz VBDGTKHVZRWMGC-XNTRHSGRSA-N 0 0 462.674 7.204 50 30 JKEARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@@H]3CC[C@@]21C ZINC000257347965 570152262 /nfs/dbraw/zinc/15/22/62/570152262.db2.gz AAJXVQUPOZZQLH-AUXLDERASA-N 0 0 458.727 7.369 50 30 JKEARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@H]3CC[C@]21C ZINC000257347967 570152333 /nfs/dbraw/zinc/15/23/33/570152333.db2.gz AAJXVQUPOZZQLH-GXJCBKHJSA-N 0 0 458.727 7.369 50 30 JKEARN CC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@@H]4[C@]3(C)CC[C@H]1O2 ZINC000257348485 570152508 /nfs/dbraw/zinc/15/25/08/570152508.db2.gz FXSMCIIJTCSGGX-IGBLGJGASA-N 0 0 458.727 7.766 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257348565 570152573 /nfs/dbraw/zinc/15/25/73/570152573.db2.gz GZAQNXZLFPMULH-TVNQQMBISA-N 0 0 482.771 6.567 50 30 JKEARN CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC(C=O)=C(O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 ZINC000257349263 570152833 /nfs/dbraw/zinc/15/28/33/570152833.db2.gz MUUMNSLXXLKUGS-XCPVETODSA-N 0 0 454.739 8.365 50 30 JKEARN COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC[C@@H]5C5(C)OCCO5)[C@@H]4CC[C@H]3CC2=O)cc1 ZINC000257350000 570153034 /nfs/dbraw/zinc/15/30/34/570153034.db2.gz UALRZZHYUMYBIP-IBZCSUNISA-N 0 0 478.673 6.680 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3=O ZINC000257349870 570153100 /nfs/dbraw/zinc/15/31/00/570153100.db2.gz RYQLPEIHPPIGFM-DWZHFRIKSA-N 0 0 454.695 7.305 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257350311 570153150 /nfs/dbraw/zinc/15/31/50/570153150.db2.gz WFMIEDXFOXOURC-IKAQROMKSA-N 0 0 478.761 9.353 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 ZINC000257357451 570153624 /nfs/dbraw/zinc/15/36/24/570153624.db2.gz ODSSDTBFHAYYMD-UXIUVQCJSA-N 0 0 468.766 8.596 50 30 JKEARN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000261490706 570169547 /nfs/dbraw/zinc/16/95/47/570169547.db2.gz SWKQXKCKMLECFJ-DQDRJFMMSA-N 0 0 456.755 8.391 50 30 JKEARN COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=Cc3ccccc3)C5=O)c(=O)[nH]c2c1 ZINC000263584873 570170665 /nfs/dbraw/zinc/17/06/65/570170665.db2.gz BSKBLMFVTCVOMR-MERTWQSDSA-N 0 0 465.461 5.006 50 30 biogenic JKEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](C2=Cc4ccccc4OC2)CC(=O)O3)C1=O ZINC000263585234 570170911 /nfs/dbraw/zinc/17/09/11/570170911.db2.gz GOCDOPIVFCVBPU-GEUHTFEZSA-N 0 0 452.462 5.180 50 30 biogenic JKEARN COc1c2c(c(Br)c3c1C=C(C(=O)c1ccc4ccccc4c1)N(C)CC3)OCO2 ZINC000263585448 570171071 /nfs/dbraw/zinc/17/10/71/570171071.db2.gz ITFHKWMQJFBPLU-UHFFFAOYSA-N 0 0 466.331 5.051 50 30 biogenic JKEARN C=C(C)COc1ccc([C@H]2c3cn(C(C)C)c4cccc(c34)NC3=C2C(=O)N(C(C)=O)C3)cc1OC ZINC000263585346 570171105 /nfs/dbraw/zinc/17/11/05/570171105.db2.gz HQKMRDSJBFVOKZ-SANMLTNESA-N 0 0 485.584 5.386 50 30 biogenic JKEARN CCCCCCCCOc1ccc(-c2c3cnn(C)c3[nH]c3c2oc2cc(O)cc(=O)c23)cc1 ZINC000263585322 570171114 /nfs/dbraw/zinc/17/11/14/570171114.db2.gz HIMVVUFAUYLKNZ-UHFFFAOYSA-N 0 0 459.546 6.685 50 30 biogenic JKEARN COc1cc2ccc3c4c(c(OC)c(OC)c3c2cc1OC)C=C(C(=O)c1ccccc1)N(C)CC4 ZINC000263585605 570171191 /nfs/dbraw/zinc/17/11/91/570171191.db2.gz KOZWRBYWZGEVBM-UHFFFAOYSA-N 0 0 483.564 5.739 50 30 biogenic JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccnn3C(C)C)CC(=O)O4)C1=O)cn2C ZINC000263585627 570171221 /nfs/dbraw/zinc/17/12/21/570171221.db2.gz KVTKDPWESQTJRO-ULDGNCBVSA-N 0 0 483.524 5.022 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(C(=O)OC)cc1)C3=O ZINC000263585781 570171390 /nfs/dbraw/zinc/17/13/90/570171390.db2.gz MINZMELQWXOSHR-VNEPXBKZSA-N 0 0 496.515 5.485 50 30 biogenic JKEARN Cn1cc(C=C2Oc3c(ccc4c3[C@H](c3cc5ccccc5[nH]c3=O)CC(=O)O4)C2=O)c2ccccc21 ZINC000263586232 570171646 /nfs/dbraw/zinc/17/16/46/570171646.db2.gz ROQQCFZQKZXXGH-SPEMGEGKSA-N 0 0 488.499 5.489 50 30 biogenic JKEARN C=C(C)COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC ZINC000263586298 570171653 /nfs/dbraw/zinc/17/16/53/570171653.db2.gz SKIVAHYWMZJGSO-JOCHJYFZSA-N 0 0 452.554 6.127 50 30 biogenic JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c2ccccc21 ZINC000263587359 570172129 /nfs/dbraw/zinc/17/21/29/570172129.db2.gz GAIFSJKTWFGLGC-DDJHGGCISA-N 0 0 475.422 5.653 50 30 JKEARN CC1(C)C(=S)N(c2ccc(C#N)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCSCC1 ZINC000015861729 125185017 /nfs/dbraw/zinc/18/50/17/125185017.db2.gz AMKBXAJTJIENQI-DZQIITJFSA-N 0 0 478.731 5.517 50 30 JKEARN N#Cc1ccc(Oc2ccc(C(=O)OCc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1C#N ZINC000016393322 125280990 /nfs/dbraw/zinc/28/09/90/125280990.db2.gz OMIYHCUIBTYOFJ-UHFFFAOYSA-N 0 0 458.473 5.810 50 30 JKEARN N#Cc1ccc(-c2ccc(/C=C3\S/C(=N/c4ccccc4)N(Cc4ccco4)C3=O)o2)cc1 ZINC000016489166 125303601 /nfs/dbraw/zinc/30/36/01/125303601.db2.gz CQSOKEVYNLIDGY-IIZUOHISSA-N 0 0 451.507 6.215 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3ccc(OC)c(C)c3OC)S/C2=N/c2ccccc2)cc1 ZINC000002080447 122571763 /nfs/dbraw/zinc/57/17/63/122571763.db2.gz ASDGJPFFDKHEES-USPLRNBBSA-N 0 0 474.582 5.825 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ccc(N(CC)CC)cc1C ZINC000030784443 126930301 /nfs/dbraw/zinc/93/03/01/126930301.db2.gz JUMGOJPSFCGRBJ-GZCDXWOBSA-N 0 0 494.730 7.006 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C(C)=O)cc1 ZINC000033905084 127429429 /nfs/dbraw/zinc/42/94/29/127429429.db2.gz OKXYXXAJPWAQNP-ZMPCKTLKSA-N 0 0 453.589 5.282 50 30 JKEARN CCc1nc(SCC(=O)Nc2ccc(Br)cc2C)c(C#N)c(C(F)(F)F)c1C ZINC000000663933 193883783 /nfs/dbraw/zinc/88/37/83/193883783.db2.gz TWNGJKNREAMACE-UHFFFAOYSA-N 0 0 472.330 5.645 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@H](c1ccccc1)C[C@H]3C(F)(F)F)CCCC2 ZINC000000673758 193889216 /nfs/dbraw/zinc/88/92/16/193889216.db2.gz AQCBUMBLDPOOBX-HKUYNNGSSA-N 0 0 471.508 5.608 50 30 JKEARN Cc1ccc(-c2c(C#N)c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc3c2CCCC3)cc1 ZINC000000705939 193900956 /nfs/dbraw/zinc/90/09/56/193900956.db2.gz RDXTVZAKFWXNMG-UHFFFAOYSA-N 0 0 458.543 5.447 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc4ccccc43)n2)cc1 ZINC000000689410 193898087 /nfs/dbraw/zinc/89/80/87/193898087.db2.gz HJRXXQOFRYUWSQ-UHFFFAOYSA-N 0 0 493.510 6.532 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C(N)=O)c3ccccc3)c2C#N)cc1 ZINC000000754742 193910649 /nfs/dbraw/zinc/91/06/49/193910649.db2.gz DASWLPKCDMTXAM-RUZDIDTESA-N 0 0 451.551 5.615 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1Cl ZINC000000863542 193931603 /nfs/dbraw/zinc/93/16/03/193931603.db2.gz ZRRYAKYZJSPKEO-CRICUBBOSA-N 0 0 481.976 5.282 50 30 JKEARN N#Cc1c(NC(=O)COc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)sc2c1CCC2 ZINC000000941398 193987353 /nfs/dbraw/zinc/98/73/53/193987353.db2.gz BPTQXNXRIBQWJR-UHFFFAOYSA-N 0 0 486.380 5.685 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)nnc1-c1ccncc1 ZINC000000949871 193989906 /nfs/dbraw/zinc/98/99/06/193989906.db2.gz IWTQSVBRTRGSFX-UHFFFAOYSA-N 0 0 497.049 5.266 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc32)c(C#N)c1C ZINC000000997612 194000273 /nfs/dbraw/zinc/00/02/73/194000273.db2.gz PZLLFLOXLKGFJM-UHFFFAOYSA-N 0 0 455.539 5.881 50 30 JKEARN N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)NNc2c(Cl)cncc2Cl)cc1 ZINC000001032177 194005918 /nfs/dbraw/zinc/00/59/18/194005918.db2.gz QKRAQGZMXYQFHY-UHFFFAOYSA-N 0 0 469.737 5.011 50 30 JKEARN N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)NCc2csc3ccc(Cl)cc23)cc1 ZINC000001032341 194006374 /nfs/dbraw/zinc/00/63/74/194006374.db2.gz YXLGBSNVQKPEHK-UHFFFAOYSA-N 0 0 479.970 5.569 50 30 JKEARN COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccc4c(c3)OCO4)c(C(=O)c3ccccc3)n1CC2 ZINC000001035542 194007147 /nfs/dbraw/zinc/00/71/47/194007147.db2.gz NFXJXGMRRVLNOU-UHFFFAOYSA-N 0 0 478.504 5.227 50 30 JKEARN C=CCn1c(Cc2c(C)[nH]c3ccccc32)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000001049032 194009255 /nfs/dbraw/zinc/00/92/55/194009255.db2.gz YTPHVAZAPWUIQA-UHFFFAOYSA-N 0 0 496.434 5.338 50 30 JKEARN COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3N2)c1 ZINC000001056906 194011119 /nfs/dbraw/zinc/01/11/19/194011119.db2.gz WXSONDFAKQSPNW-VQIMIIECSA-N 0 0 487.507 5.226 50 30 JKEARN COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3N2)c1 ZINC000001056907 194011222 /nfs/dbraw/zinc/01/12/22/194011222.db2.gz WXSONDFAKQSPNW-QFBILLFUSA-N 0 0 487.507 5.226 50 30 JKEARN CCc1c(C)sc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)c1C#N ZINC000001064211 194013177 /nfs/dbraw/zinc/01/31/77/194013177.db2.gz JGXNLGZILSUSEU-HOTGVXAUSA-N 0 0 493.942 6.253 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)nc(SCc3ccc4c(c3)OCCO4)c2C#N)cc1 ZINC000001104229 194025193 /nfs/dbraw/zinc/02/51/93/194025193.db2.gz MYINVLODKBHJNO-UHFFFAOYSA-N 0 0 472.591 6.421 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000001107172 194025785 /nfs/dbraw/zinc/02/57/85/194025785.db2.gz NPGAAHDIJIJNCV-OQRWROFFSA-N 0 0 485.496 5.312 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC ZINC000001107179 194025905 /nfs/dbraw/zinc/02/59/05/194025905.db2.gz ADWOICVCYRZZCG-CBZJRKILSA-N 0 0 471.513 5.592 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001107189 194025918 /nfs/dbraw/zinc/02/59/18/194025918.db2.gz BCKHTYRGNANSPX-AREMUKBSSA-N 0 0 458.602 5.143 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC ZINC000001107180 194025935 /nfs/dbraw/zinc/02/59/35/194025935.db2.gz ADWOICVCYRZZCG-XGCWNURASA-N 0 0 471.513 5.592 50 30 JKEARN CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)c1 ZINC000001079131 194019622 /nfs/dbraw/zinc/01/96/22/194019622.db2.gz CAMIVKYLZJNKEA-UHFFFAOYSA-N 0 0 484.606 6.038 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCS(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000001125842 194036174 /nfs/dbraw/zinc/03/61/74/194036174.db2.gz LIDALEPHRJBCMM-UHFFFAOYSA-N 0 0 492.544 5.522 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000001161458 194054922 /nfs/dbraw/zinc/05/49/22/194054922.db2.gz RXLZMHCAOPJTKU-OAQYLSRUSA-N 0 0 469.324 5.176 50 30 JKEARN CSc1sc(C)cc1[C@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CCC2 ZINC000001162293 194055698 /nfs/dbraw/zinc/05/56/98/194055698.db2.gz SUBAJSFZJLJJLL-FQEVSTJZSA-N 0 0 492.588 6.404 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000001201696 194068873 /nfs/dbraw/zinc/06/88/73/194068873.db2.gz WREMQRJLUMVNCI-AMBFMVRQSA-N 0 0 465.977 5.749 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1OC ZINC000001214947 194072319 /nfs/dbraw/zinc/07/23/19/194072319.db2.gz OZDYSMFTQQHNRK-CBZJRKILSA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(Br)cc3)n2)cc1OC ZINC000001301527 194082882 /nfs/dbraw/zinc/08/28/82/194082882.db2.gz WIYIVHRKDGYMOV-UHFFFAOYSA-N 0 0 484.375 5.131 50 30 JKEARN N#Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000001404365 194115342 /nfs/dbraw/zinc/11/53/42/194115342.db2.gz UJWJGANJGFHDIM-UHFFFAOYSA-N 0 0 464.852 5.316 50 30 JKEARN COc1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OCc1ccccc1 ZINC000001776810 194138125 /nfs/dbraw/zinc/13/81/25/194138125.db2.gz 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C[C@H]1CCc2c(C#N)c(NC(=O)CSc3ncnc4sc5c(c43)CCCC5)sc2C1 ZINC000001895125 194153402 /nfs/dbraw/zinc/15/34/02/194153402.db2.gz PVORGNOTXOSQBY-LBPRGKRZSA-N 0 0 454.646 5.359 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002061492 194156519 /nfs/dbraw/zinc/15/65/19/194156519.db2.gz HGNLGRJOYUPNKW-ZBLYBZFDSA-N 0 0 459.561 6.063 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 ZINC000002074406 194156701 /nfs/dbraw/zinc/15/67/01/194156701.db2.gz IYYFAICGGVMCHI-NFQMXDRXSA-N 0 0 491.584 5.114 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nc2scc(-c3ccccc3)c2c1=O ZINC000002622441 194162635 /nfs/dbraw/zinc/16/26/35/194162635.db2.gz LHTTZWVDGOTJAO-KRWDZBQOSA-N 0 0 491.638 5.117 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nc2scc(-c3ccccc3)c2c1=O ZINC000002622442 194162676 /nfs/dbraw/zinc/16/26/76/194162676.db2.gz LHTTZWVDGOTJAO-QGZVFWFLSA-N 0 0 491.638 5.117 50 30 JKEARN N#CCCn1nc(-c2ccc(Br)cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F ZINC000002641128 194162972 /nfs/dbraw/zinc/16/29/72/194162972.db2.gz CCGAQVVLHSJLHY-UHFFFAOYSA-N 0 0 478.272 5.471 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000002925775 194171676 /nfs/dbraw/zinc/17/16/76/194171676.db2.gz LTGXTXHVJKDGOT-MZNJEOGPSA-N 0 0 470.396 6.308 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000002757609 194165429 /nfs/dbraw/zinc/16/54/29/194165429.db2.gz LTGXTXHVJKDGOT-BXKMTCNYSA-N 0 0 470.396 6.308 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002774589 194165463 /nfs/dbraw/zinc/16/54/63/194165463.db2.gz HRNIPXWAAHLMOL-MHECFPHRSA-N 0 0 470.396 6.308 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002774591 194165485 /nfs/dbraw/zinc/16/54/85/194165485.db2.gz HRNIPXWAAHLMOL-HOYKHHGWSA-N 0 0 470.396 6.308 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F ZINC000002758199 194165507 /nfs/dbraw/zinc/16/55/07/194165507.db2.gz FHYMLBDWYCUYQH-XDHUDOTRSA-N 0 0 453.941 5.794 50 30 JKEARN N#Cc1c(NC(=O)CCn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1 ZINC000002867165 194166833 /nfs/dbraw/zinc/16/68/33/194166833.db2.gz TUAZFWZUARZJBU-UHFFFAOYSA-N 0 0 460.493 5.224 50 30 JKEARN C=CCn1c(SCCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000002890683 194167636 /nfs/dbraw/zinc/16/76/36/194167636.db2.gz NUNVSJSMGHBQPD-CQSZACIVSA-N 0 0 457.596 5.029 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCC ZINC000002923071 194170183 /nfs/dbraw/zinc/17/01/83/194170183.db2.gz BDTSOMZMDIZDGL-ZBLYBZFDSA-N 0 0 475.585 5.027 50 30 JKEARN CCOC(CCn1c(SCc2ccccc2C#N)nc2c3ccccc3sc2c1=O)OCC ZINC000002962155 194182496 /nfs/dbraw/zinc/18/24/96/194182496.db2.gz QZSNGMLYSHFAPK-UHFFFAOYSA-N 0 0 479.627 5.564 50 30 JKEARN CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccc([C@H](C)CC)cc1 ZINC000002960053 194181372 /nfs/dbraw/zinc/18/13/72/194181372.db2.gz NJSMLPRRYJIMSD-HDFIIFABSA-N 0 0 487.398 5.293 50 30 JKEARN C[C@H]1CCCC[C@H]1NC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000002938411 194174302 /nfs/dbraw/zinc/17/43/02/194174302.db2.gz GYZVCLKVGZRPEX-IFXJQAMLSA-N 0 0 451.386 5.133 50 30 JKEARN O=C(NCCC1=CCCCC1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000002938424 194174322 /nfs/dbraw/zinc/17/43/22/194174322.db2.gz XGKGFFKVIJARJK-UHFFFAOYSA-N 0 0 463.397 5.445 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\N=C(c3ccc(OC)c(Br)c3)OC2=O)cc1 ZINC000002945874 194176064 /nfs/dbraw/zinc/17/60/64/194176064.db2.gz QYKVAWPYFBXXKJ-JWGURIENSA-N 0 0 486.406 6.542 50 30 JKEARN C=CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 ZINC000002977839 194191933 /nfs/dbraw/zinc/19/19/33/194191933.db2.gz VJOONABCSRMMTR-DEOSSOPVSA-N 0 0 454.555 5.899 50 30 JKEARN COc1ccc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c2)cc1OC ZINC000002990068 194196325 /nfs/dbraw/zinc/19/63/25/194196325.db2.gz 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CCc1ccc(-n2c3nc(SCC#N)n(-c4ccc(F)cc4)c(=O)c3sc2=S)cc1 ZINC000003026689 194211453 /nfs/dbraw/zinc/21/14/53/194211453.db2.gz KWKKSMYRVRMEDX-UHFFFAOYSA-N 0 0 454.577 5.285 50 30 JKEARN Cc1ccc(-n2c3nc(SCC#N)n(-c4ccccc4C)c(=O)c3sc2=S)cc1C ZINC000003026484 194211525 /nfs/dbraw/zinc/21/15/25/194211525.db2.gz LENFHGZFVTWHSF-UHFFFAOYSA-N 0 0 450.614 5.508 50 30 JKEARN COc1ccccc1-n1c(SCC#N)nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c1=O ZINC000003026467 194211556 /nfs/dbraw/zinc/21/15/56/194211556.db2.gz VQNXEPJQQGSXFG-UHFFFAOYSA-N 0 0 466.613 5.209 50 30 JKEARN CCc1ccc(-n2c3nc(SCC#N)n(-c4ccccc4C)c(=O)c3sc2=S)cc1 ZINC000003026732 194211689 /nfs/dbraw/zinc/21/16/89/194211689.db2.gz FXTJZRAUHFCGRC-UHFFFAOYSA-N 0 0 450.614 5.454 50 30 JKEARN CCc1cccc(C)c1NC(=S)N/N=C1/c2ccccc2N(Cc2cccc(Cl)c2)C1=O ZINC000003041683 194215684 /nfs/dbraw/zinc/21/56/84/194215684.db2.gz CIDFNRIWANPSTK-NFFVHWSESA-N 0 0 463.006 5.448 50 30 JKEARN COc1cc(Cl)c(C)cc1NC(=S)N/N=C1/c2ccccc2N(Cc2cc(C)ccc2C)C1=O ZINC000003041727 194215690 /nfs/dbraw/zinc/21/56/90/194215690.db2.gz RVQVCNKDDRIFDG-OLFWJLLRSA-N 0 0 493.032 5.511 50 30 JKEARN COc1cc(Cl)c(C)cc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2C)C1=O ZINC000003041524 194215442 /nfs/dbraw/zinc/21/54/42/194215442.db2.gz VWBYHSIXPNNXJQ-NFFVHWSESA-N 0 0 479.005 5.203 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C/c4ccccc4[N+](=O)[O-])C(=O)O3)cc2)cc1 ZINC000003052999 194219694 /nfs/dbraw/zinc/21/96/94/194219694.db2.gz XRPPMBJJMSSSQC-SZXQPVLSSA-N 0 0 482.580 7.509 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)cc2Cl)c1Sc1ccc(Cl)cc1 ZINC000003052417 194219759 /nfs/dbraw/zinc/21/97/59/194219759.db2.gz VDGHKXWLSIFPBF-JQAMDZJQSA-N 0 0 494.753 7.101 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OCc2c(Cl)cccc2Cl)c1Sc1ccc(Cl)cc1 ZINC000003052400 194219777 /nfs/dbraw/zinc/21/97/77/194219777.db2.gz RAUNUDCPELVCEX-JQAMDZJQSA-N 0 0 494.753 7.101 50 30 JKEARN O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000003078758 194224430 /nfs/dbraw/zinc/22/44/30/194224430.db2.gz 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50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003100778 194225599 /nfs/dbraw/zinc/22/55/99/194225599.db2.gz DTHYISLWHFINLH-JOCHJYFZSA-N 0 0 462.417 6.473 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc3ccccc32)C2=C(CC(C)(C)CC2=O)N1 ZINC000003098428 194225671 /nfs/dbraw/zinc/22/56/71/194225671.db2.gz ZBOITZHFSQSLEK-MHZLTWQESA-N 0 0 451.566 6.187 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003098411 194225702 /nfs/dbraw/zinc/22/57/02/194225702.db2.gz ZVURHDQDSBVFJC-MUUNZHRXSA-N 0 0 485.624 6.355 50 30 JKEARN CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)Nc2ccc(Cl)cc2)c1C#N ZINC000003046184 194216801 /nfs/dbraw/zinc/21/68/01/194216801.db2.gz GAUNJUVNWFXZCZ-UHFFFAOYSA-N 0 0 466.950 5.887 50 30 JKEARN C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000003048284 194218049 /nfs/dbraw/zinc/21/80/49/194218049.db2.gz IOEGYJHNDKEKOY-UHFFFAOYSA-N 0 0 473.826 5.001 50 30 JKEARN CO/N=C/C(C)(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl ZINC000003049041 194218130 /nfs/dbraw/zinc/21/81/30/194218130.db2.gz KOTCLFSNUQOBOI-NUGSKGIGSA-N 0 0 463.148 5.516 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 ZINC000003049919 194218678 /nfs/dbraw/zinc/21/86/78/194218678.db2.gz BDGFDVVVGAGMLX-YSURURNPSA-N 0 0 462.130 7.020 50 30 JKEARN Cc1ccc2nc(-c3cccc(/N=C/c4cc(C)cc(I)c4O)c3)oc2c1 ZINC000003050815 194218911 /nfs/dbraw/zinc/21/89/11/194218911.db2.gz TWMINOMTNSUHLQ-WYMPLXKRSA-N 0 0 468.294 6.172 50 30 JKEARN CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c2ccccc2)nc1C(F)(F)F ZINC000003129652 194229247 /nfs/dbraw/zinc/22/92/47/194229247.db2.gz AORKMXKPMMAWAA-UHFFFAOYSA-N 0 0 471.460 5.552 50 30 JKEARN Clc1cccc(Cl)c1/C=N/c1ccc(-c2ccc(/N=C/c3c(Cl)cccc3Cl)cc2)cc1 ZINC000003146537 194232322 /nfs/dbraw/zinc/23/23/22/194232322.db2.gz WQFCCMUJTRUDSY-IHXWQEJPSA-N 0 0 498.240 9.468 50 30 JKEARN O=C(c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003152337 194232579 /nfs/dbraw/zinc/23/25/79/194232579.db2.gz BUUBDHMWSRMSNH-UHFFFAOYSA-N 0 0 472.456 5.534 50 30 JKEARN COc1ccc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1Br ZINC000003169716 194233584 /nfs/dbraw/zinc/23/35/84/194233584.db2.gz ANUZXCCWJMUSMU-JFLMPSFJSA-N 0 0 457.327 7.170 50 30 JKEARN CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)c1 ZINC000003169811 194233623 /nfs/dbraw/zinc/23/36/23/194233623.db2.gz SXLJAZUFAMYTRG-UHFFFAOYSA-N 0 0 490.635 6.099 50 30 JKEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2/C=C2/Sc3ccccc3C2=O)cc1 ZINC000003170894 194233913 /nfs/dbraw/zinc/23/39/13/194233913.db2.gz PNTZXMSPWJCRCI-JJIBRWJFSA-N 0 0 493.606 5.266 50 30 JKEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(Oc2ccccc2)cc1 ZINC000003176717 194234639 /nfs/dbraw/zinc/23/46/39/194234639.db2.gz IQRGMFYVOGAWAZ-UHFFFAOYSA-N 0 0 459.958 5.972 50 30 JKEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1c1ccc2ccccc2c1 ZINC000003177758 194235042 /nfs/dbraw/zinc/23/50/42/194235042.db2.gz ASNRXZZARVQZIS-UHFFFAOYSA-N 0 0 462.372 5.442 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000003183469 194235590 /nfs/dbraw/zinc/23/55/90/194235590.db2.gz RNULFFDJGGHUOI-LFVJCYFKSA-N 0 0 466.990 5.635 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1O ZINC000003184618 194235742 /nfs/dbraw/zinc/23/57/42/194235742.db2.gz JEVKOTIGQVTFGC-BHGWPJFGSA-N 0 0 457.711 6.376 50 30 JKEARN CCCCC[C@@H](CC)n1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1ccc(Br)o1 ZINC000003189579 194236757 /nfs/dbraw/zinc/23/67/57/194236757.db2.gz VMSQODXEYVJGTH-OAHLLOKOSA-N 0 0 494.393 6.595 50 30 JKEARN Fc1ccc(-c2nc3cc(/N=C/c4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)c(Cl)c1 ZINC000003191524 194236895 /nfs/dbraw/zinc/23/68/95/194236895.db2.gz DYJIYQWWZTVTMG-XKJRVUDJSA-N 0 0 485.729 8.605 50 30 JKEARN CC(C)(C)C1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2Br)C=C(C(C)(C)C)C1=O ZINC000003203209 194238426 /nfs/dbraw/zinc/23/84/26/194238426.db2.gz LCLZYGHHFCXBEZ-UHFFFAOYSA-N 0 0 463.328 5.398 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1 ZINC000003113139 194226948 /nfs/dbraw/zinc/22/69/48/194226948.db2.gz XXSKUMCQWQIFPL-KIBLKLHPSA-N 0 0 476.157 7.329 50 30 JKEARN Fc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Cl)cc5Cl)nc4c3)o2)cc1Cl ZINC000003113719 194227146 /nfs/dbraw/zinc/22/71/46/194227146.db2.gz AVKSOPUIFKXBFB-XKJRVUDJSA-N 0 0 485.729 8.605 50 30 JKEARN Fc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)c(Cl)c1 ZINC000003113922 194227149 /nfs/dbraw/zinc/22/71/49/194227149.db2.gz QWNRJTYJMPODAL-YCPBAFNGSA-N 0 0 473.685 6.529 50 30 JKEARN COc1cc(Br)c(Br)c(/C=N/c2cc(Cl)ccc2Cl)c1O ZINC000003113597 194227173 /nfs/dbraw/zinc/22/71/73/194227173.db2.gz FLLSJNPWBFFSDF-KPSZGOFPSA-N 0 0 453.945 5.983 50 30 JKEARN CCC[C@@H](C)c1ccc(O)c(/N=C/c2c(O)c(OC)cc(Br)c2Br)c1 ZINC000003113575 194227232 /nfs/dbraw/zinc/22/72/32/194227232.db2.gz KTOUKIFHNRDRPH-WMJRALALSA-N 0 0 471.189 6.286 50 30 JKEARN Fc1ccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)c(Cl)c1 ZINC000003113924 194227240 /nfs/dbraw/zinc/22/72/40/194227240.db2.gz VJUMWXLFTKHEMW-BHGWPJFGSA-N 0 0 476.676 6.643 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 ZINC000003113168 194227319 /nfs/dbraw/zinc/22/73/19/194227319.db2.gz ACIDHFLCOZVYJT-YSURURNPSA-N 0 0 462.130 7.020 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3ccc(I)s3)sc2C1 ZINC000003117161 194227835 /nfs/dbraw/zinc/22/78/35/194227835.db2.gz PWSSHVCEKXFKFT-OHBSIKEHSA-N 0 0 454.402 6.187 50 30 JKEARN Cc1cccc(OP(=O)(N=NCc2cc3c(cc2[N+](=O)[O-])OCO3)Oc2cccc(C)c2)c1 ZINC000003117434 194228081 /nfs/dbraw/zinc/22/80/81/194228081.db2.gz MMISNBWMCBCVTR-YDZHTSKRSA-N 0 0 469.390 5.130 50 30 JKEARN FC(F)(F)C(=NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)Nc1ccc2c(c1)OCO2 ZINC000003216788 194240931 /nfs/dbraw/zinc/24/09/31/194240931.db2.gz ASEQCNDGKIJEHH-UHFFFAOYSA-N 0 0 469.630 5.093 50 30 JKEARN FC(F)(F)/C(=N\C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)N1CCN(c2ccccc2)CC1 ZINC000003216776 194240984 /nfs/dbraw/zinc/24/09/84/194240984.db2.gz LDGQGTFLZRYQFT-WPWMEQJKSA-N 0 0 494.728 5.265 50 30 JKEARN N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)c1 ZINC000003220317 194242001 /nfs/dbraw/zinc/24/20/01/194242001.db2.gz KCLSDWZOGQTDGV-UHFFFAOYSA-N 0 0 479.867 5.284 50 30 JKEARN CCc1cccc(CC)c1-n1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cccnc1 ZINC000003222409 194242895 /nfs/dbraw/zinc/24/28/95/194242895.db2.gz MHSVGYJTCNKYSL-UHFFFAOYSA-N 0 0 453.571 5.301 50 30 JKEARN N#Cc1c2c(sc1NC(=O)/C=C/c1cn(-c3ccccc3)nc1-c1ccc(Cl)cc1)CCCCC2 ZINC000003229563 194245437 /nfs/dbraw/zinc/24/54/37/194245437.db2.gz VOOXGGYWKIBWBF-DTQAZKPQSA-N 0 0 499.039 7.047 50 30 JKEARN NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccccc21 ZINC000003253495 194252452 /nfs/dbraw/zinc/25/24/52/194252452.db2.gz FESIRFVQDUWUEH-UHFFFAOYSA-N 0 0 496.570 5.426 50 30 JKEARN O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(SC(F)F)cc1 ZINC000003254498 194252850 /nfs/dbraw/zinc/25/28/50/194252850.db2.gz JDQNKTTZVBYSBQ-UHFFFAOYSA-N 0 0 473.341 5.834 50 30 JKEARN CCCCc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)cc1 ZINC000003258568 194254178 /nfs/dbraw/zinc/25/41/78/194254178.db2.gz FGUZACAOLPRZSC-UHFFFAOYSA-N 0 0 496.636 5.767 50 30 JKEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 ZINC000003274243 194259465 /nfs/dbraw/zinc/25/94/65/194259465.db2.gz GASMBIDGDFRKMX-UHFFFAOYSA-N 0 0 496.434 5.815 50 30 JKEARN CCOC(=O)C1=C(C)N(c2ccccc2)C(SCc2ccc(C#N)cc2)=N[C@H]1c1ccccc1 ZINC000003278375 194260889 /nfs/dbraw/zinc/26/08/89/194260889.db2.gz JXMQCLDPHPWCKF-SANMLTNESA-N 0 0 467.594 6.246 50 30 JKEARN CCOC(=O)C1=C(C)N(c2ccccc2)C(SCc2ccc(C#N)cc2)=N[C@@H]1c1ccccc1 ZINC000003278377 194260969 /nfs/dbraw/zinc/26/09/69/194260969.db2.gz JXMQCLDPHPWCKF-AREMUKBSSA-N 0 0 467.594 6.246 50 30 JKEARN Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000003278958 194261162 /nfs/dbraw/zinc/26/11/62/194261162.db2.gz RXJFPHPLQNQBFA-ZHACJKMWSA-N 0 0 490.991 5.013 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)c1C ZINC000003280495 194261937 /nfs/dbraw/zinc/26/19/37/194261937.db2.gz RFOGCZZUJKBJPJ-UHFFFAOYSA-N 0 0 477.033 6.475 50 30 JKEARN N#CC(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)C(=O)NCCc1ccc(Cl)cc1 ZINC000003282674 194262756 /nfs/dbraw/zinc/26/27/56/194262756.db2.gz CKAXWIYYMZNOFZ-UHFFFAOYSA-N 0 0 471.815 6.301 50 30 JKEARN C=CCNC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1 ZINC000003283094 194262828 /nfs/dbraw/zinc/26/28/28/194262828.db2.gz NDUJWAQHXVXHOK-UHFFFAOYSA-N 0 0 497.340 5.110 50 30 JKEARN O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1OC(F)F ZINC000003283899 194263451 /nfs/dbraw/zinc/26/34/51/194263451.db2.gz UBEDHSILFZJEDP-UHFFFAOYSA-N 0 0 457.273 5.121 50 30 JKEARN N#Cc1c(NC(=O)c2cc(-c3cccs3)nc3ccccc32)oc(-c2ccco2)c1-c1ccco1 ZINC000003287863 194265446 /nfs/dbraw/zinc/26/54/46/194265446.db2.gz IRGZBFJPCOKHNA-UHFFFAOYSA-N 0 0 477.501 7.200 50 30 JKEARN O=C(COc1ccc(F)cc1Br)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003290897 194267239 /nfs/dbraw/zinc/26/72/39/194267239.db2.gz HDQYMSLDCHXRSW-UHFFFAOYSA-N 0 0 460.143 5.643 50 30 JKEARN N#CCCN(C(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21)c1ccccc1 ZINC000003318233 194279733 /nfs/dbraw/zinc/27/97/33/194279733.db2.gz JMYVKZHQIDMMPY-UHFFFAOYSA-N 0 0 457.555 5.169 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCC3 ZINC000003318750 194279957 /nfs/dbraw/zinc/27/99/57/194279957.db2.gz HJQHQSKFJUZKAN-GFCCVEGCSA-N 0 0 479.549 5.271 50 30 JKEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C ZINC000003324786 194282414 /nfs/dbraw/zinc/28/24/14/194282414.db2.gz RZCQBYHEWGAITG-RDTXWAMCSA-N 0 0 482.635 5.076 50 30 JKEARN C=CCn1c(SCc2c(C#N)c(N)sc2C(=O)OCC)nnc1-c1ccc(Cl)cc1Cl ZINC000003326368 194283486 /nfs/dbraw/zinc/28/34/86/194283486.db2.gz NHJNBDXHPHUXJA-UHFFFAOYSA-N 0 0 494.429 5.422 50 30 JKEARN N#CCCn1cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc32)c2ccccc21 ZINC000003340030 194289955 /nfs/dbraw/zinc/28/99/55/194289955.db2.gz FMYOVGQRTMYNTJ-UHFFFAOYSA-N 0 0 493.950 6.463 50 30 JKEARN COc1ccc(N(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)S(=O)(=O)c2cccc(C)c2)cc1 ZINC000003343626 194291814 /nfs/dbraw/zinc/29/18/14/194291814.db2.gz QCCWBTCWXGOBCO-OVVQPSECSA-N 0 0 490.625 5.080 50 30 JKEARN C=CCN(C(=O)c1ccccc1SCc1c(C)noc1C)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000003345957 194293130 /nfs/dbraw/zinc/29/31/30/194293130.db2.gz ROCKQUFKONYGPG-UHFFFAOYSA-N 0 0 496.057 7.193 50 30 JKEARN C[C@@H]1CCc2c(sc3nc(SCC#N)n(-c4ccc(Cl)c(C(F)(F)F)c4)c(=O)c23)C1 ZINC000003359923 194299851 /nfs/dbraw/zinc/29/98/51/194299851.db2.gz MGMJINICLZKCMS-SNVBAGLBSA-N 0 0 469.941 5.860 50 30 JKEARN CN(C(=O)CC(C#N)(CC(=O)N(C)c1ccccc1)c1nc2ccccc2s1)c1ccccc1 ZINC000003362093 194301174 /nfs/dbraw/zinc/30/11/74/194301174.db2.gz AGXYVVKICPDBFQ-UHFFFAOYSA-N 0 0 468.582 5.164 50 30 JKEARN C=CCn1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nc2scc(-c3ccco3)c2c1=O ZINC000003374133 194307003 /nfs/dbraw/zinc/30/70/03/194307003.db2.gz NBHNGHKPJSKSFF-UHFFFAOYSA-N 0 0 490.610 5.251 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ncc(Cl)cc1Cl ZINC000003370966 194305529 /nfs/dbraw/zinc/30/55/29/194305529.db2.gz WKPSVKJKURECLW-UHFFFAOYSA-N 0 0 458.326 5.207 50 30 JKEARN Cc1ccc(CN2C(=S)N[C@@H](c3ccc(C#N)cc3)C(C(=O)c3ccc(Cl)cc3)=C2C)cc1 ZINC000003371830 194305847 /nfs/dbraw/zinc/30/58/47/194305847.db2.gz PCVRFAJNZUUBJC-VWLOTQADSA-N 0 0 472.013 6.108 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3C#N)c2C1 ZINC000003390484 194311165 /nfs/dbraw/zinc/31/11/65/194311165.db2.gz LIQXTYSFIQFHDU-LJQANCHMSA-N 0 0 455.558 5.443 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)CCC)c1 ZINC000003409550 194315076 /nfs/dbraw/zinc/31/50/76/194315076.db2.gz IFFWHQTZDJGQHN-HNNXBMFYSA-N 0 0 455.407 5.293 50 30 JKEARN Cc1cc(C(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c(C)n1CCc1ccc(F)cc1 ZINC000003412486 194316045 /nfs/dbraw/zinc/31/60/45/194316045.db2.gz FIIWUQHHBIKYAJ-UHFFFAOYSA-N 0 0 452.529 6.287 50 30 JKEARN N#Cc1ccccc1OC(=O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000003414163 194316644 /nfs/dbraw/zinc/31/66/44/194316644.db2.gz RYSLOKJOVAVKPJ-SANMLTNESA-N 0 0 460.533 5.023 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)oc2cc(Br)ccc12 ZINC000003417957 194317751 /nfs/dbraw/zinc/31/77/51/194317751.db2.gz GTWSNRVNNKUEAK-UHFFFAOYSA-N 0 0 492.350 5.935 50 30 JKEARN C=CCn1c(S[C@H](C(=O)c2c[nH]c3c2cccc3CC)c2ccccc2)nnc1C1CCCCC1 ZINC000003425222 194319955 /nfs/dbraw/zinc/31/99/55/194319955.db2.gz HPAAHCZUFSXDBJ-MHZLTWQESA-N 0 0 484.669 7.272 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)c(C)cc2C)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000003425228 194319970 /nfs/dbraw/zinc/31/99/70/194319970.db2.gz PMDZCYGOXLQCRN-NRFANRHFSA-N 0 0 493.742 7.244 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nc2sc(CC)cc2c1=O ZINC000003426173 194320090 /nfs/dbraw/zinc/32/00/90/194320090.db2.gz LAOWPDSLYHHEHN-UHFFFAOYSA-N 0 0 469.554 5.162 50 30 JKEARN N#CCCN(C(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)c1ccccc1 ZINC000003427869 194320844 /nfs/dbraw/zinc/32/08/44/194320844.db2.gz VQVOHDFPVGNAFU-UHFFFAOYSA-N 0 0 487.606 5.692 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1Cl)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000003627889 194343287 /nfs/dbraw/zinc/34/32/87/194343287.db2.gz UOTTXZZNNNYTAP-QHCPKHFHSA-N 0 0 494.872 5.200 50 30 JKEARN C=CCSc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000003629113 194343545 /nfs/dbraw/zinc/34/35/45/194343545.db2.gz JAFPOESWYOXARI-OAHLLOKOSA-N 0 0 460.024 5.633 50 30 JKEARN CCCSc1nnc(N2C(=O)C[C@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)s1 ZINC000003629290 194343583 /nfs/dbraw/zinc/34/35/83/194343583.db2.gz AULFLSLIOCUGPS-GFCCVEGCSA-N 0 0 468.431 5.875 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Br)Nc1ccc3ncccc3c12 ZINC000003633711 194344813 /nfs/dbraw/zinc/34/48/13/194344813.db2.gz DXPLTHZZATUHFQ-JMQGSBJISA-N 0 0 481.393 7.064 50 30 JKEARN CCCCCCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc1OC ZINC000003633730 194344893 /nfs/dbraw/zinc/34/48/93/194344893.db2.gz QZPGQIOSOBLRBQ-HKBQPEDESA-N 0 0 498.623 7.183 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(N2CCCCC2)cc1C(F)(F)F ZINC000003633434 194344896 /nfs/dbraw/zinc/34/48/96/194344896.db2.gz WSPAGELFGXPVLS-IBBHUPRXSA-N 0 0 477.490 6.133 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000003633798 194344957 /nfs/dbraw/zinc/34/49/57/194344957.db2.gz KXRIUYQGSQUYKB-JPQMRUPTSA-N 0 0 489.571 6.841 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cc(-c3ccccc3)c(O)c(-c3ccccc3)c1)Nc1ccc3ccccc3c12 ZINC000003633843 194345106 /nfs/dbraw/zinc/34/51/06/194345106.db2.gz OWENRACXZWBRER-UMSFTDKQSA-N 0 0 493.606 8.553 50 30 JKEARN Cc1ccc2sc(-c3ccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)cc3)nc2c1 ZINC000003658943 194354521 /nfs/dbraw/zinc/35/45/21/194354521.db2.gz DRLUPMDSRVXEHN-FSJBWODESA-N 0 0 452.333 6.693 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2s1)Nc1ccccc1 ZINC000003663361 194355917 /nfs/dbraw/zinc/35/59/17/194355917.db2.gz PQBXPFKXMBWMOW-OPEKNORGSA-N 0 0 488.421 6.790 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000003663692 194356107 /nfs/dbraw/zinc/35/61/07/194356107.db2.gz HUGXXZOFHKMQRO-QFIPXVFZSA-N 0 0 496.991 5.035 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 ZINC000003664236 194356142 /nfs/dbraw/zinc/35/61/42/194356142.db2.gz RLCINGXCKLZAKL-QFIPXVFZSA-N 0 0 450.966 5.247 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000003639406 194346807 /nfs/dbraw/zinc/34/68/07/194346807.db2.gz YUTOJLSLIOJTMJ-RACUQHKRSA-N 0 0 489.612 5.797 50 30 JKEARN COc1ccc(C(=O)C2=C3Sc4ccccc4N3C[C@@H](C(=O)c3ccc(OC)cc3)C2)cc1 ZINC000003648543 194349150 /nfs/dbraw/zinc/34/91/50/194349150.db2.gz OFKYRZYWYROETB-IBGZPJMESA-N 0 0 457.551 5.613 50 30 JKEARN COc1ccc(C(=O)C2=C3Sc4ccccc4N3C[C@H](C(=O)c3ccc(OC)cc3)C2)cc1 ZINC000003648546 194349188 /nfs/dbraw/zinc/34/91/88/194349188.db2.gz OFKYRZYWYROETB-LJQANCHMSA-N 0 0 457.551 5.613 50 30 JKEARN C=CCOc1ccc(C(=O)Nc2c3ccccc3oc2C(=O)c2ccc(Br)cc2)cc1 ZINC000003655454 194352031 /nfs/dbraw/zinc/35/20/31/194352031.db2.gz MLTCAFCQCABAJR-UHFFFAOYSA-N 0 0 476.326 6.243 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004004043 194368676 /nfs/dbraw/zinc/36/86/76/194368676.db2.gz CWPDRQQHHPZCPX-JWIGPWBQSA-N 0 0 485.496 5.312 50 30 JKEARN COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)S2)cc1 ZINC000003666560 194356803 /nfs/dbraw/zinc/35/68/03/194356803.db2.gz BZLMJFRKFVARNR-IWIPYMOSSA-N 0 0 460.555 5.483 50 30 JKEARN CCCCCCCC(=O)Oc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000003666362 194356828 /nfs/dbraw/zinc/35/68/28/194356828.db2.gz QDIGAFPYTPRXCW-AGTZKDDFSA-N 0 0 493.603 6.349 50 30 JKEARN CCCCCCCC(=O)Oc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000003666361 194356986 /nfs/dbraw/zinc/35/69/86/194356986.db2.gz QDIGAFPYTPRXCW-QYVRTBTHSA-N 0 0 493.603 6.349 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1cccc2ccccc21 ZINC000003666790 194357116 /nfs/dbraw/zinc/35/71/16/194357116.db2.gz XBIFMBGWMXSVRH-MTDXEUNCSA-N 0 0 494.616 7.018 50 30 JKEARN COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1 ZINC000003667006 194357188 /nfs/dbraw/zinc/35/71/88/194357188.db2.gz DELKXROLAVXNCH-ZMOGYAJESA-N 0 0 478.555 5.695 50 30 JKEARN COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2s1 ZINC000003667003 194357196 /nfs/dbraw/zinc/35/71/96/194357196.db2.gz KBMCUDIZXSLILK-RWPZCVJISA-N 0 0 499.617 6.645 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccccc1OCc1ccccc1 ZINC000004044596 194371878 /nfs/dbraw/zinc/37/18/78/194371878.db2.gz OXPDTYLMKFULLI-PMERELPUSA-N 0 0 459.589 7.619 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004046323 194372095 /nfs/dbraw/zinc/37/20/95/194372095.db2.gz YVRVHYUMVLEKKZ-MUUNZHRXSA-N 0 0 486.656 5.923 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000004047858 194372466 /nfs/dbraw/zinc/37/24/66/194372466.db2.gz WZIDIYBPIAROLK-CHJDUVSTSA-N 0 0 467.613 6.521 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(Br)c1)Nc1ccccc1N2 ZINC000004047846 194372486 /nfs/dbraw/zinc/37/24/86/194372486.db2.gz CEXCHUIKPRGQCX-GKVSMKOHSA-N 0 0 479.805 7.082 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1 ZINC000004047605 194372501 /nfs/dbraw/zinc/37/25/01/194372501.db2.gz QZGXPDVTQHHTCZ-DXPJPUQTSA-N 0 0 465.380 6.982 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000004047792 194372526 /nfs/dbraw/zinc/37/25/26/194372526.db2.gz URQXTNAVKAQGTB-WGOQTCKBSA-N 0 0 469.994 5.435 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000004048067 194372669 /nfs/dbraw/zinc/37/26/69/194372669.db2.gz XERYSQRSGASDII-YHAMSUFESA-N 0 0 465.380 6.982 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000004048065 194372702 /nfs/dbraw/zinc/37/27/02/194372702.db2.gz XERYSQRSGASDII-QMTYFTJSSA-N 0 0 465.380 6.982 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004061924 194373713 /nfs/dbraw/zinc/37/37/13/194373713.db2.gz PNOPOUOJQRBBES-MHZLTWQESA-N 0 0 473.613 6.213 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004061519 194373732 /nfs/dbraw/zinc/37/37/32/194373732.db2.gz QLHDQJHEHLFDFW-VWLOTQADSA-N 0 0 451.607 5.955 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004059638 194373761 /nfs/dbraw/zinc/37/37/61/194373761.db2.gz HTCKHLQCDOAEHC-AREMUKBSSA-N 0 0 459.586 5.823 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004061886 194373775 /nfs/dbraw/zinc/37/37/75/194373775.db2.gz GPLVHYRROOCLFI-AREMUKBSSA-N 0 0 481.633 5.964 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OCCC ZINC000004065063 194373927 /nfs/dbraw/zinc/37/39/27/194373927.db2.gz NSAXGXMHIDMEEE-IDISGSTGSA-N 0 0 459.586 5.790 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCCC ZINC000004065067 194373944 /nfs/dbraw/zinc/37/39/44/194373944.db2.gz NSAXGXMHIDMEEE-JIPXPUAJSA-N 0 0 459.586 5.790 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000004065036 194373974 /nfs/dbraw/zinc/37/39/74/194373974.db2.gz UKRKJPBKQJBGPZ-ZBLYBZFDSA-N 0 0 475.585 5.407 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000004065039 194374086 /nfs/dbraw/zinc/37/40/86/194374086.db2.gz XZTUWZDWXFFOKB-RBISFHTESA-N 0 0 489.612 5.797 50 30 JKEARN CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1 ZINC000004065386 194374252 /nfs/dbraw/zinc/37/42/52/194374252.db2.gz OOCKXOQDGUZOAA-FJXGVQHMSA-N 0 0 493.654 6.170 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004065528 194374281 /nfs/dbraw/zinc/37/42/81/194374281.db2.gz BOLKPGNUAUBCNB-RBISFHTESA-N 0 0 471.597 5.933 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000004065192 194374284 /nfs/dbraw/zinc/37/42/84/194374284.db2.gz MSQSBWDAWPKGEI-SSOJOUAXSA-N 0 0 468.906 7.338 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(Cl)c1Cl)Nc1ccccc1N2 ZINC000004065569 194374318 /nfs/dbraw/zinc/37/43/18/194374318.db2.gz KBIXISSHRPKECD-BZQUYTCOSA-N 0 0 469.799 7.626 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000004066961 194374531 /nfs/dbraw/zinc/37/45/31/194374531.db2.gz UIUNCPPPQSXNRA-VIZCGCQYSA-N 0 0 477.604 6.354 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004066095 194374554 /nfs/dbraw/zinc/37/45/54/194374554.db2.gz QCUZJGZPXOHHCN-DEOSSOPVSA-N 0 0 455.595 5.049 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004067776 194374803 /nfs/dbraw/zinc/37/48/03/194374803.db2.gz QGAXBNIKXDSXNP-NFQMXDRXSA-N 0 0 494.031 6.300 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000004067778 194374819 /nfs/dbraw/zinc/37/48/19/194374819.db2.gz FSBNZSKYWAQZFY-RBISFHTESA-N 0 0 489.612 5.797 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004067600 194374872 /nfs/dbraw/zinc/37/48/72/194374872.db2.gz IKEDDKWGVRGGLI-AVRWGWEMSA-N 0 0 465.977 5.663 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000004067777 194374961 /nfs/dbraw/zinc/37/49/61/194374961.db2.gz FSBNZSKYWAQZFY-DWACAAAGSA-N 0 0 489.612 5.797 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1N2 ZINC000004082003 194375960 /nfs/dbraw/zinc/37/59/60/194375960.db2.gz RNRGBZHBFSLLLG-UKJJDJLKSA-N 0 0 472.588 7.245 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc(Br)ccc1F)Nc1ccccc1N2 ZINC000004082923 194375961 /nfs/dbraw/zinc/37/59/61/194375961.db2.gz GPIAWUMRTMLNLL-LMKMVOKYSA-N 0 0 463.350 6.568 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cc(Br)ccc1F)Nc1ccccc1N2 ZINC000004082940 194376033 /nfs/dbraw/zinc/37/60/33/194376033.db2.gz GPIAWUMRTMLNLL-IVCQMTBJSA-N 0 0 463.350 6.568 50 30 JKEARN COc1cc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br ZINC000004083632 194376186 /nfs/dbraw/zinc/37/61/86/194376186.db2.gz QDWGLKMMHDPQHN-DEOSSOPVSA-N 0 0 485.422 6.305 50 30 JKEARN O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000004086521 194376215 /nfs/dbraw/zinc/37/62/15/194376215.db2.gz AYLWUJRGKZVCLK-CPJLOUKISA-N 0 0 484.905 7.218 50 30 JKEARN O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1cccc(C(F)(F)F)c1)Nc1ccccc1N2 ZINC000004083972 194376320 /nfs/dbraw/zinc/37/63/20/194376320.db2.gz GNSHTVDEXCMNSE-LMKMVOKYSA-N 0 0 468.906 7.338 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3cn(C(C)C)c4ccccc34)S/C2=N/c2ccccc2)cc1 ZINC000004092054 194376921 /nfs/dbraw/zinc/37/69/21/194376921.db2.gz OSQHUDHWKBLPAR-CCMWGVGDSA-N 0 0 481.621 7.035 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@@H](C)c3ccccc3)N(c3ccc(O)cc3)C1=O)S2 ZINC000004109288 194378624 /nfs/dbraw/zinc/37/86/24/194378624.db2.gz UZGQIKAOJOUSFK-BZXHSJFOSA-N 0 0 489.622 6.009 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Br)cc2)c1 ZINC000004133500 194380752 /nfs/dbraw/zinc/38/07/52/194380752.db2.gz BJRVQZZLZBNBLX-QFIPXVFZSA-N 0 0 480.406 5.395 50 30 JKEARN S=C(N=NCc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)Nc1ccccc1 ZINC000004136710 194380947 /nfs/dbraw/zinc/38/09/47/194380947.db2.gz SOSIHVMELNSVJR-PYRNPVBESA-N 0 0 475.621 6.774 50 30 JKEARN COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000004212042 194384480 /nfs/dbraw/zinc/38/44/80/194384480.db2.gz RDHSLNUQTTULFH-UHFFFAOYSA-N 0 0 467.381 6.414 50 30 JKEARN S=C(N/N=C/c1c(OCc2cccc(Br)c2)ccc2ccccc21)NC1CCCCC1 ZINC000004209752 194384656 /nfs/dbraw/zinc/38/46/56/194384656.db2.gz SNQWUINJVANQHG-JVWAILMASA-N 0 0 496.474 6.312 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@@H]3c2ccco2)cc1 ZINC000004501730 194391260 /nfs/dbraw/zinc/39/12/60/194391260.db2.gz RNTCDTVJDIWCCC-IIMAJNMQSA-N 0 0 494.616 6.793 50 30 JKEARN CCOc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1 ZINC000004547590 194391855 /nfs/dbraw/zinc/39/18/55/194391855.db2.gz MDGORKHUSIPFBI-BFNWXZRRSA-N 0 0 453.582 6.036 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004636567 194392759 /nfs/dbraw/zinc/39/27/59/194392759.db2.gz XNRJZROKYGPJGK-JOCHJYFZSA-N 0 0 472.532 6.034 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004636608 194392765 /nfs/dbraw/zinc/39/27/65/194392765.db2.gz XHSOXKKLXRAJSS-KMRXNPHXSA-N 0 0 498.623 6.548 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000004635343 194392815 /nfs/dbraw/zinc/39/28/15/194392815.db2.gz PUDHDSNHHGNAGN-JOCHJYFZSA-N 0 0 491.365 6.514 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004636541 194392845 /nfs/dbraw/zinc/39/28/45/194392845.db2.gz OAKZTYVNCKNHTF-HSZRJFAPSA-N 0 0 488.937 6.528 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004636563 194392879 /nfs/dbraw/zinc/39/28/79/194392879.db2.gz UPIGWPLMOHWLPT-DEOSSOPVSA-N 0 0 450.529 5.770 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000004636270 194392914 /nfs/dbraw/zinc/39/29/14/194392914.db2.gz CSJHGVUONOYNTA-JOCHJYFZSA-N 0 0 472.482 6.087 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004637289 194393078 /nfs/dbraw/zinc/39/30/78/194393078.db2.gz NBTUTRXWBQJLDB-JOCHJYFZSA-N 0 0 490.909 5.974 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000004637459 194393129 /nfs/dbraw/zinc/39/31/29/194393129.db2.gz SDTADRFGPVUFCS-FQRUVTKNSA-N 0 0 453.517 5.221 50 30 JKEARN CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000004637258 194393161 /nfs/dbraw/zinc/39/31/61/194393161.db2.gz OKNRQGVOSVGBKJ-FNZWTVRRSA-N 0 0 470.519 5.965 50 30 JKEARN CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC[C@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000005223684 194404112 /nfs/dbraw/zinc/40/41/12/194404112.db2.gz SHBFRAVLHSPWTB-NGOKVRLYSA-N 0 0 484.596 5.505 50 30 biogenic,in-vitro JKEARN CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OC(=O)c1ccccc1 ZINC000005948563 194409545 /nfs/dbraw/zinc/40/95/45/194409545.db2.gz GZSVHCCFHNUWFB-WJOKGBTCSA-N 0 0 489.571 7.131 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)c2C#N)cc1 ZINC000006074128 194411509 /nfs/dbraw/zinc/41/15/09/194411509.db2.gz QZEMIZIEZVEXCJ-UHFFFAOYSA-N 0 0 493.588 6.229 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(F)c(Br)c1 ZINC000006077115 194411709 /nfs/dbraw/zinc/41/17/09/194411709.db2.gz WFOXPKGMJMEBGA-DEOSSOPVSA-N 0 0 450.351 7.051 50 30 JKEARN Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2c1 ZINC000006429640 194425998 /nfs/dbraw/zinc/42/59/98/194425998.db2.gz ACMBXBKZKOCLGV-HNNXBMFYSA-N 0 0 452.583 6.224 50 30 JKEARN Cc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000006245224 194422174 /nfs/dbraw/zinc/42/21/74/194422174.db2.gz PQSNLKNCJAHJBN-IBGZPJMESA-N 0 0 484.024 7.368 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000006459013 194427825 /nfs/dbraw/zinc/42/78/25/194427825.db2.gz QDOWIUVNSRXKBY-AREMUKBSSA-N 0 0 483.520 5.271 50 30 JKEARN FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F ZINC000006827619 194435031 /nfs/dbraw/zinc/43/50/31/194435031.db2.gz UWEYRJFJVCLAGH-UHFFFAOYSA-N 0 0 462.074 5.513 50 30 in-man JKEARN COc1cccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)c1OCc1ccccc1 ZINC000008383484 194437702 /nfs/dbraw/zinc/43/77/02/194437702.db2.gz XRFFLRMHXOMKDD-STZFKDTASA-N 0 0 450.947 5.819 50 30 JKEARN Cc1sc(N=NCc2ccccc2OS(=O)(=O)c2ccc(C)cc2)nc1-c1ccccc1 ZINC000008384708 194438470 /nfs/dbraw/zinc/43/84/70/194438470.db2.gz XIBYJRDURMNTQJ-PCLIKHOPSA-N 0 0 463.584 5.641 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000008384971 194438653 /nfs/dbraw/zinc/43/86/53/194438653.db2.gz RZQGRUQSFDGOOY-PHFYZZCHSA-N 0 0 491.227 6.280 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000008384968 194438723 /nfs/dbraw/zinc/43/87/23/194438723.db2.gz RZQGRUQSFDGOOY-XZHXWOGCSA-N 0 0 491.227 6.280 50 30 JKEARN c1ccc(-c2nnc(N=NCc3c4ccccc4cc4ccccc43)nc2-c2ccccc2)cc1 ZINC000008384876 194438817 /nfs/dbraw/zinc/43/88/17/194438817.db2.gz JFMSFWKNVNXARM-AJBULDERSA-N 0 0 451.533 6.958 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C ZINC000008387277 194439887 /nfs/dbraw/zinc/43/98/87/194439887.db2.gz HFZTVTFNOJMVBY-UHFFFAOYSA-N 0 0 469.468 5.667 50 30 JKEARN COc1ccc(/C=C\C(=O)O/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1OC ZINC000008397687 194440804 /nfs/dbraw/zinc/44/08/04/194440804.db2.gz FRYQOGFDGJGWKV-SBDQIZQBSA-N 0 0 496.357 5.636 50 30 JKEARN C(N=Nc1nc2ccccc2s1)=C1C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 ZINC000008400100 194441458 /nfs/dbraw/zinc/44/14/58/194441458.db2.gz OOVDVALCEJYVQP-WSFYNJOLSA-N 0 0 459.574 7.330 50 30 JKEARN CC(C)(C)[C@@H]1CC[C@@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 ZINC000008426314 194443860 /nfs/dbraw/zinc/44/38/60/194443860.db2.gz OQKCDFWHWJHSTC-PHQYCYDZSA-N 0 0 482.624 6.928 50 30 JKEARN N#Cc1c(SCC(=O)c2cccc(Br)c2)nc(-c2cccs2)cc1C(F)(F)F ZINC000008431776 194445561 /nfs/dbraw/zinc/44/55/61/194445561.db2.gz WTZPRMSIYPIOGE-UHFFFAOYSA-N 0 0 483.334 6.438 50 30 JKEARN Cc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(C)c1O ZINC000008432390 194445565 /nfs/dbraw/zinc/44/55/65/194445565.db2.gz SXENOEYWRRQIIY-MHZLTWQESA-N 0 0 466.581 6.462 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C)c3C)c2C#N)cc1 ZINC000008441110 194448423 /nfs/dbraw/zinc/44/84/23/194448423.db2.gz UQGGQKXAQZVDAZ-UHFFFAOYSA-N 0 0 463.606 6.943 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000008440555 194448483 /nfs/dbraw/zinc/44/84/83/194448483.db2.gz QVQRKNPQRLWUMP-KDYSTLNUSA-N 0 0 475.585 5.409 50 30 JKEARN CCCCOc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CC)cc1 ZINC000008444101 194449667 /nfs/dbraw/zinc/44/96/67/194449667.db2.gz CPOREFAOAACNOT-GPNASLBKSA-N 0 0 494.635 7.176 50 30 JKEARN C/N=C1/S/C(=C\c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C(=O)N1C ZINC000008454222 194452719 /nfs/dbraw/zinc/45/27/19/194452719.db2.gz FNTLPDCAKQZFHP-BBZGBGGVSA-N 0 0 466.006 5.858 50 30 JKEARN CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 ZINC000008601813 194467141 /nfs/dbraw/zinc/46/71/41/194467141.db2.gz XTSBBYHQMAEUOB-UHFFFAOYSA-N 0 0 451.379 5.181 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3ncn(-c4ccccc4)n3)sc2C1 ZINC000009234859 194621057 /nfs/dbraw/zinc/62/10/57/194621057.db2.gz LAPOPOQERYLIRR-OAHLLOKOSA-N 0 0 451.621 5.082 50 30 JKEARN Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n(C2CCCCC2)c1C ZINC000009201599 194592306 /nfs/dbraw/zinc/59/23/06/194592306.db2.gz LGHZAQGJCYWKOD-NRFANRHFSA-N 0 0 469.655 5.205 50 30 JKEARN COc1ccc(-c2oc(NC(=O)CSc3ccccn3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000009403286 194741989 /nfs/dbraw/zinc/74/19/89/194741989.db2.gz CFDVDTRAPVXROP-UHFFFAOYSA-N 0 0 471.538 5.628 50 30 JKEARN Cc1cccc(OCCOc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)c1 ZINC000009635858 194839163 /nfs/dbraw/zinc/83/91/63/194839163.db2.gz KANWJXCPSVUJJG-PCLIKHOPSA-N 0 0 484.419 5.536 50 30 JKEARN COc1ccc(-c2nc(CC(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)cs2)cc1OC ZINC000009634446 194836110 /nfs/dbraw/zinc/83/61/10/194836110.db2.gz RFFUGMPEODETQR-UHFFFAOYSA-N 0 0 462.556 5.004 50 30 JKEARN C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727912 194925493 /nfs/dbraw/zinc/92/54/93/194925493.db2.gz XOEZURKWWLZNHC-OAHLLOKOSA-N 0 0 463.632 5.466 50 30 JKEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1-c1ccccc1 ZINC000009928470 195024789 /nfs/dbraw/zinc/02/47/89/195024789.db2.gz SCIOZQDXDZCEAV-UHFFFAOYSA-N 0 0 451.511 5.283 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(F)cc3)c3ccccc31)CCC2 ZINC000009884775 195013796 /nfs/dbraw/zinc/01/37/96/195013796.db2.gz MZOPKKJKKAIXFE-UHFFFAOYSA-N 0 0 460.559 5.589 50 30 JKEARN Cc1cc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n2c3ccccc3nc2c1C#N ZINC000009961455 195039568 /nfs/dbraw/zinc/03/95/68/195039568.db2.gz HIGBAQYNVYDGBL-JOCHJYFZSA-N 0 0 498.608 5.285 50 30 JKEARN O=S(=O)(N=C(Nc1ccc(N2CCCCC2)cc1)c1ccccc1Cl)c1cccs1 ZINC000012599669 195045165 /nfs/dbraw/zinc/04/51/65/195045165.db2.gz RNRUIGZUSBDQKA-UHFFFAOYSA-N 0 0 460.024 5.639 50 30 JKEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2ccc(F)cc2)ccc1Cl ZINC000012600289 195045616 /nfs/dbraw/zinc/04/56/16/195045616.db2.gz CVTYWXRQDREESQ-UHFFFAOYSA-N 0 0 477.916 5.357 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCCCC)cc1 ZINC000012614272 195054599 /nfs/dbraw/zinc/05/45/99/195054599.db2.gz KGPJPSFKRLDWSP-SANMLTNESA-N 0 0 486.572 5.075 50 30 JKEARN COc1cc(C(=O)/C(=C\c2c[nH]c3ccccc23)c2ccc3ccccc3n2)cc(OC)c1OC ZINC000012619779 195056405 /nfs/dbraw/zinc/05/64/05/195056405.db2.gz PIRCSCRTLUUFTJ-HMAPJEAMSA-N 0 0 464.521 6.165 50 30 JKEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012641691 195071473 /nfs/dbraw/zinc/07/14/73/195071473.db2.gz QWAMNCVAANZPLI-NRFANRHFSA-N 0 0 453.947 5.231 50 30 JKEARN COc1ccc(-n2c3ccccc3nc2SCC(=O)N(CCC#N)c2ccccc2F)cc1 ZINC000012653655 195077314 /nfs/dbraw/zinc/07/73/14/195077314.db2.gz PAJIWBICAMKWDP-UHFFFAOYSA-N 0 0 460.534 5.212 50 30 JKEARN CCCc1cc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n2c3ccccc3nc2c1C#N ZINC000012648911 195074906 /nfs/dbraw/zinc/07/49/06/195074906.db2.gz QUZPHLDSYJYBIP-UHFFFAOYSA-N 0 0 468.504 6.061 50 30 JKEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccccc2OC)cc1 ZINC000012652196 195076359 /nfs/dbraw/zinc/07/63/59/195076359.db2.gz OHLFTUPCRKSWPZ-HHHXNRCGSA-N 0 0 454.526 5.525 50 30 JKEARN O=C(Cc1cccs1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000012652360 195076668 /nfs/dbraw/zinc/07/66/68/195076668.db2.gz QBNYWBCBRIYEDY-WRONEBCDSA-N 0 0 480.589 6.484 50 30 JKEARN O=C(Cc1cccs1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000012652364 195076715 /nfs/dbraw/zinc/07/67/15/195076715.db2.gz QBNYWBCBRIYEDY-AFJIDDCJSA-N 0 0 480.589 6.484 50 30 JKEARN CCOc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3C)NC2=O)cc1I ZINC000012628047 195060696 /nfs/dbraw/zinc/06/06/96/195060696.db2.gz BFDRCALNASVRTN-YVLHZVERSA-N 0 0 498.773 5.543 50 30 JKEARN CSc1cccc(/N=C2\S/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)N2C)c1 ZINC000012628373 195060805 /nfs/dbraw/zinc/06/08/05/195060805.db2.gz CGXKBBSEKBBQCA-ZPEKZKEPSA-N 0 0 471.607 6.093 50 30 JKEARN O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 ZINC000012629154 195061540 /nfs/dbraw/zinc/06/15/40/195061540.db2.gz OXDSOZCKZPXLNM-PNJMJVHGSA-N 0 0 478.017 5.221 50 30 JKEARN COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccccc2)cc1 ZINC000012652372 195076803 /nfs/dbraw/zinc/07/68/03/195076803.db2.gz IVLKWMOZVCUMGY-SLGOVJDISA-N 0 0 476.576 6.862 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000012652303 195076806 /nfs/dbraw/zinc/07/68/06/195076806.db2.gz NMCGRKVSDVXERR-WXTAPIANSA-N 0 0 475.976 6.427 50 30 JKEARN C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 ZINC000012632689 195064856 /nfs/dbraw/zinc/06/48/56/195064856.db2.gz AEJIULYWAKAMRM-SANMLTNESA-N 0 0 493.003 7.429 50 30 JKEARN COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2OC)cc1 ZINC000012659471 195079495 /nfs/dbraw/zinc/07/94/95/195079495.db2.gz KYUVODXVSZOAAW-WLRTZDKTSA-N 0 0 481.342 5.719 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1COC(=O)c1ccccc1 ZINC000012660229 195080164 /nfs/dbraw/zinc/08/01/64/195080164.db2.gz NLWIDYSIBNZSQY-FXVLWIDFSA-N 0 0 464.602 6.521 50 30 biogenic JKEARN COc1cc(/C=C2\CCC/C(=C/c3ccc(OC(F)F)c(OC)c3)C2=O)ccc1OC(F)F ZINC000012660319 195080181 /nfs/dbraw/zinc/08/01/81/195080181.db2.gz LVXPXCJCCHDZMM-VRNBXGKJSA-N 0 0 466.427 6.127 50 30 biogenic JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000012661394 195081010 /nfs/dbraw/zinc/08/10/10/195081010.db2.gz QSRSDKWPHVFOLI-QCWLDUFUSA-N 0 0 490.487 5.018 50 30 biogenic JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(SC)c2)ccc1Cl ZINC000012681933 195084663 /nfs/dbraw/zinc/08/46/63/195084663.db2.gz TXOSDDKOZHLROG-UHFFFAOYSA-N 0 0 473.019 5.696 50 30 JKEARN C=CCN(Cc1ccc(Br)s1)C(=O)c1ccc(OCc2c(C)noc2C)cc1 ZINC000012686993 195086363 /nfs/dbraw/zinc/08/63/63/195086363.db2.gz PVBDNKXRXYKZKC-UHFFFAOYSA-N 0 0 461.381 5.523 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 ZINC000012693309 195089379 /nfs/dbraw/zinc/08/93/79/195089379.db2.gz VOBNLDJJBKHACR-DEOSSOPVSA-N 0 0 481.017 5.529 50 30 JKEARN COc1cc(OC)c(/C=C2/S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc1Br ZINC000012655207 195077991 /nfs/dbraw/zinc/07/79/91/195077991.db2.gz AKMMUYSJCVBGNN-REZTVBANSA-N 0 0 467.772 5.320 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]54C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000012658322 195078717 /nfs/dbraw/zinc/07/87/17/195078717.db2.gz PNXIHWXLABLWJD-YRVZTPSRSA-N 0 0 482.705 6.421 50 30 biogenic,in-vitro JKEARN C#C[C@@H]1C[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2C(C)(C)[C@H]1O ZINC000012658458 195078802 /nfs/dbraw/zinc/07/88/02/195078802.db2.gz ZZCNSZHRBUQFSV-DHMTZWFXSA-N 0 0 464.734 6.921 50 30 biogenic JKEARN C=CCN(C(=O)CSC(=S)OCC)c1nc(-c2ccc(C3CCCCC3)cc2)cs1 ZINC000012658744 195078891 /nfs/dbraw/zinc/07/88/91/195078891.db2.gz AJOJZDYZLCPGRR-UHFFFAOYSA-N 0 0 460.690 6.431 50 30 JKEARN C[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)n1C)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000012745734 195102391 /nfs/dbraw/zinc/10/23/91/195102391.db2.gz GFJAOKFHZSVLIS-LLVKDONJSA-N 0 0 487.031 5.368 50 30 JKEARN O=C(/C=C/N1CCC(C(=O)Nc2ncc(Cc3cc(Cl)cc(Cl)c3)s2)CC1)C(F)(F)F ZINC000012799022 195138406 /nfs/dbraw/zinc/13/84/06/195138406.db2.gz DLYJEHQTEWNIAE-ZZXKWVIFSA-N 0 0 492.350 5.336 50 30 JKEARN COc1ccc(-c2nc(COC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)co2)cc1 ZINC000012802058 195139683 /nfs/dbraw/zinc/13/96/83/195139683.db2.gz ZZVGNFMXKIAADC-UHFFFAOYSA-N 0 0 499.548 5.310 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cnn3c2nc(-c2ccccc2OC)cc3C(F)(F)F)c1C#N ZINC000012845404 195151944 /nfs/dbraw/zinc/15/19/44/195151944.db2.gz AHZKNSPLZUGODG-UHFFFAOYSA-N 0 0 485.491 5.480 50 30 JKEARN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCC5)c3N2)cc1 ZINC000012847746 195153144 /nfs/dbraw/zinc/15/31/44/195153144.db2.gz RVLGBTZAZJAPMG-MJGOQNOKSA-N 0 0 487.507 5.226 50 30 JKEARN CC(C)Nc1nc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(Cl)cc2Cl)c1C#N ZINC000012856390 195157747 /nfs/dbraw/zinc/15/77/47/195157747.db2.gz MEJMBNIFPVBTFW-UHFFFAOYSA-N 0 0 450.291 7.433 50 30 JKEARN CCCCNc1nc(CSc2nc(C(F)(F)F)cc(C)c2C#N)c(C(=O)OCC)s1 ZINC000020607353 195181485 /nfs/dbraw/zinc/18/14/85/195181485.db2.gz BIQVWAHKUAAGFC-UHFFFAOYSA-N 0 0 458.531 5.418 50 30 JKEARN CCOC(=O)c1sc(NC(C)C)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N ZINC000020607627 195181693 /nfs/dbraw/zinc/18/16/93/195181693.db2.gz KKIIHSUGKPCFRB-UHFFFAOYSA-N 0 0 452.552 5.514 50 30 JKEARN CCCCNc1nc(CSc2nc(C(F)F)cc(C3CC3)c2C#N)c(C(=O)OCC)s1 ZINC000020607628 195181728 /nfs/dbraw/zinc/18/17/28/195181728.db2.gz PZEKLRLEGVMYAP-UHFFFAOYSA-N 0 0 466.579 5.906 50 30 JKEARN Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)c2C#N)cc1C ZINC000020608530 195182030 /nfs/dbraw/zinc/18/20/30/195182030.db2.gz FRDUASZQZPSTLX-UHFFFAOYSA-N 0 0 486.475 5.895 50 30 JKEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)c3cc4ccccc4o3)CC1)CCCC2 ZINC000020827908 195229725 /nfs/dbraw/zinc/22/97/25/195229725.db2.gz OWCZNVNOCCPMBV-UHFFFAOYSA-N 0 0 462.553 5.208 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)c3ccc(-c4ccccc4)cc3)c(N)c2c1-c1ccc(O)cc1 ZINC000020840853 195229960 /nfs/dbraw/zinc/22/99/60/195229960.db2.gz WDISYNTUNBHNRD-UHFFFAOYSA-N 0 0 462.534 5.603 50 30 JKEARN COc1ccc(N2CCN(c3oc(-c4ccc(COc5ccc(C)cc5)o4)nc3C#N)CC2)cc1 ZINC000020891002 195237184 /nfs/dbraw/zinc/23/71/84/195237184.db2.gz RJJZLYPYXQMORA-UHFFFAOYSA-N 0 0 470.529 5.029 50 30 JKEARN CC(C)c1cccc(C(C)C)c1NC(=O)CON=C(N)c1cccc(OCc2cccnc2)c1 ZINC000058008808 195361794 /nfs/dbraw/zinc/36/17/94/195361794.db2.gz XEQANEGZTMZQDV-UHFFFAOYSA-N 0 0 460.578 5.183 50 30 JKEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1 ZINC000058223108 195374356 /nfs/dbraw/zinc/37/43/56/195374356.db2.gz TVJSSHXJQVALLQ-UHFFFAOYSA-N 0 0 470.552 5.036 50 30 JKEARN N#Cc1ccc(CSc2ccccc2C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000021548965 195314814 /nfs/dbraw/zinc/31/48/14/195314814.db2.gz QMGVUUUDJNVXBK-UHFFFAOYSA-N 0 0 478.661 7.571 50 30 JKEARN Cc1cc(C2(c3ccc(OC[C@@H]4CO4)c(C)c3)c3ccccc3-c3ccccc32)ccc1OC[C@@H]1CO1 ZINC000059229652 195395409 /nfs/dbraw/zinc/39/54/09/195395409.db2.gz ABXGZTBEQZOCEE-UIOOFZCWSA-N 0 0 490.599 6.222 50 30 JKEARN CCCCCCCC[C@@H](Oc1ccc2c(c1)occ(-c1ccc(OC)cc1)c2=O)C(=O)OC ZINC000059268482 195396630 /nfs/dbraw/zinc/39/66/30/195396630.db2.gz VARMLVJYYAWTKU-XMMPIXPASA-N 0 0 452.547 6.140 50 30 JKEARN OCc1ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000060272301 195415085 /nfs/dbraw/zinc/41/50/85/195415085.db2.gz ZLZILVFJEAYPNQ-UHFFFAOYSA-N 0 0 454.226 5.850 50 30 JKEARN COc1ccc2c(c1)c(C(=O)C1=Cc3cc(OC)c(OC)cc3CCN1C)c(C)n2Cc1ccccc1 ZINC000062001434 195419605 /nfs/dbraw/zinc/41/96/05/195419605.db2.gz ANYDRSQFAUOMBP-UHFFFAOYSA-N 0 0 496.607 5.736 50 30 biogenic JKEARN COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F ZINC000253531312 195475017 /nfs/dbraw/zinc/47/50/17/195475017.db2.gz UYITYRCVDQMGBD-LYWIYBMYSA-N 0 0 458.589 7.292 50 30 JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681718 129919190 /nfs/dbraw/zinc/91/91/90/129919190.db2.gz UVWPNDVAQBNQBG-UHFFFAOYSA-N 0 0 488.059 6.558 50 30 JKEARN F[C@@H](OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000095681759 129919203 /nfs/dbraw/zinc/91/92/03/129919203.db2.gz PYSYKOPZHYNYSZ-KQVAGGMYSA-N 0 0 452.060 5.489 50 30 JKEARN O=[N+]([O-])c1c(C(F)(F)F)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F ZINC000095742726 129920759 /nfs/dbraw/zinc/92/07/59/129920759.db2.gz PBPOCAMWFKMUDS-UHFFFAOYSA-N 0 0 471.197 7.337 50 30 JKEARN CO[C@H]1C(=O)C(C)=C(CC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@H]1OC ZINC000095851255 129925894 /nfs/dbraw/zinc/92/58/94/129925894.db2.gz MDLQEORKYVBTDV-UROWFDBISA-N 0 0 456.667 7.021 50 30 JKEARN O=C1Nc2ccccc2/C1=N/c1ccc(Cc2ccc(/N=C3/c4ccccc4NC3=O)cc2)cc1 ZINC000095920165 129928150 /nfs/dbraw/zinc/92/81/50/129928150.db2.gz ORDQRCSDFGGQRM-UHFFFAOYSA-N 0 0 456.505 5.423 50 30 JKEARN CC(C)c1nnc(S[C@@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)n1Cc1ccco1 ZINC000096248598 130002464 /nfs/dbraw/zinc/00/24/64/130002464.db2.gz MOEYASVAUVMCIM-CPEHUTGBSA-N 0 0 450.608 5.404 50 30 JKEARN C=CCOc1cccc2c1cc(C(=O)N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(C)cc1 ZINC000096280194 130025214 /nfs/dbraw/zinc/02/52/14/130025214.db2.gz VDJMECWKVQNEFJ-UHFFFAOYSA-N 0 0 479.624 5.521 50 30 JKEARN O=C(/C=C\c1cn(Cc2ccccc2)nc1-c1cccs1)c1cccc(N2CCOC2=O)c1 ZINC000096311068 130057933 /nfs/dbraw/zinc/05/79/33/130057933.db2.gz AJWRJYIHWJDOQG-QXMHVHEDSA-N 0 0 455.539 5.513 50 30 JKEARN N#Cc1nc(CCC2CCCCC2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000096346692 130074364 /nfs/dbraw/zinc/07/43/64/130074364.db2.gz FSJJBLQWXAVHGD-UHFFFAOYSA-N 0 0 454.618 5.971 50 30 JKEARN COc1ccccc1/C=C(\C(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1)c1ccccc1 ZINC000096481884 130100708 /nfs/dbraw/zinc/10/07/08/130100708.db2.gz ZUIYLQOALUSUHZ-VUSVCRIZSA-N 0 0 454.526 5.114 50 30 JKEARN Cc1cccc(C(C)C)c1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102299951 130118917 /nfs/dbraw/zinc/11/89/17/130118917.db2.gz PFTXEIWGBUZSCG-ODOYXVBQSA-N 0 0 481.548 5.436 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102368624 130122025 /nfs/dbraw/zinc/12/20/25/130122025.db2.gz KLYJDYAUAUUOSF-SBXHHDGASA-N 0 0 474.557 5.694 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368636 130122108 /nfs/dbraw/zinc/12/21/08/130122108.db2.gz ZSTWTLZVWMVKNI-CZNAVJSXSA-N 0 0 487.600 5.306 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102483791 130137422 /nfs/dbraw/zinc/13/74/22/130137422.db2.gz LYASMHBMVBBCCT-MRJHHRETSA-N 0 0 460.942 5.884 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102484039 130137966 /nfs/dbraw/zinc/13/79/66/130137966.db2.gz LIESFAVWWGYDQZ-ZHHPLPSFSA-N 0 0 462.933 5.146 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102484897 130138954 /nfs/dbraw/zinc/13/89/54/130138954.db2.gz MGQOZXCIOSANFS-UUALVTFQSA-N 0 0 495.531 5.495 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102484671 130138989 /nfs/dbraw/zinc/13/89/89/130138989.db2.gz IOGWSDRZOPWDCL-PGVNHDJNSA-N 0 0 460.511 5.141 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000102496762 130151087 /nfs/dbraw/zinc/15/10/87/130151087.db2.gz RNRSDAFOCBZGHM-HOGKFDNTSA-N 0 0 483.351 5.327 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102498054 130152123 /nfs/dbraw/zinc/15/21/23/130152123.db2.gz ARMNLCNGJIXLCO-YREDKMEYSA-N 0 0 497.591 5.811 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1C ZINC000102505942 130160391 /nfs/dbraw/zinc/16/03/91/130160391.db2.gz XCYCFFFOKUXLMK-AYWGPLOBSA-N 0 0 462.571 5.252 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102508043 130162604 /nfs/dbraw/zinc/16/26/04/130162604.db2.gz MLZFKHUKHTYWGE-AYWGPLOBSA-N 0 0 476.598 5.908 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102509522 130163421 /nfs/dbraw/zinc/16/34/21/130163421.db2.gz JZRMJIDXWHWRGC-BUANBSPESA-N 0 0 488.540 5.687 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000102512031 130165981 /nfs/dbraw/zinc/16/59/81/130165981.db2.gz NFOLWCXRDJLDRQ-IAMBOQNYSA-N 0 0 492.959 6.332 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000102511974 130166025 /nfs/dbraw/zinc/16/60/25/130166025.db2.gz DBECZXGTWLAALG-ZHHPLPSFSA-N 0 0 463.917 5.292 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102515589 130169004 /nfs/dbraw/zinc/16/90/04/130169004.db2.gz SZOLTAKFOSQKLT-ZLYDLHQSSA-N 0 0 483.564 5.421 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102522907 130175221 /nfs/dbraw/zinc/17/52/21/130175221.db2.gz DSBFULUFIXSZFM-NPJIAGGLSA-N 0 0 470.569 5.318 50 30 JKEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccc(C(C)(C)C)cc3)oc21 ZINC000102523058 130175559 /nfs/dbraw/zinc/17/55/59/130175559.db2.gz DUZRJTIVJDFTHC-NXLSWJSLSA-N 0 0 490.600 5.112 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102524308 130176563 /nfs/dbraw/zinc/17/65/63/130176563.db2.gz YGPLIFMVKJUYLV-ZHHPLPSFSA-N 0 0 470.550 5.548 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102527427 130179634 /nfs/dbraw/zinc/17/96/34/130179634.db2.gz BRXPEFJKXVSMBN-HOGKFDNTSA-N 0 0 474.969 6.193 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102528414 130180851 /nfs/dbraw/zinc/18/08/51/130180851.db2.gz SQYKPFLCUYRONJ-CJJGVWJISA-N 0 0 496.519 5.800 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102530594 130184187 /nfs/dbraw/zinc/18/41/87/130184187.db2.gz CWSMNHSVMDSKAB-NXLSWJSLSA-N 0 0 484.577 6.055 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102531136 130184512 /nfs/dbraw/zinc/18/45/12/130184512.db2.gz COPTZYDNJJYDRP-IUKMQXEJSA-N 0 0 496.632 6.837 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102531144 130184554 /nfs/dbraw/zinc/18/45/54/130184554.db2.gz COPTZYDNJJYDRP-NPJIAGGLSA-N 0 0 496.632 6.837 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102536436 130191516 /nfs/dbraw/zinc/19/15/16/130191516.db2.gz MKDPWYSTPVQHJI-BUANBSPESA-N 0 0 470.550 5.548 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000102537952 130192813 /nfs/dbraw/zinc/19/28/13/130192813.db2.gz MLWVGOZNWJYTHQ-HFEWCJDKSA-N 0 0 485.521 5.448 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000102540098 130195092 /nfs/dbraw/zinc/19/50/92/130195092.db2.gz HVUKGQYEWQPYPR-IAMBOQNYSA-N 0 0 458.514 5.679 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102540206 130195233 /nfs/dbraw/zinc/19/52/33/130195233.db2.gz BQKAOFANONVUCD-HOGKFDNTSA-N 0 0 490.968 5.893 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102541789 130197726 /nfs/dbraw/zinc/19/77/26/130197726.db2.gz KITBKYIPNOKTST-YFVVEFNMSA-N 0 0 497.591 5.811 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102543195 130199483 /nfs/dbraw/zinc/19/94/83/130199483.db2.gz LKTWWULQNQMDAU-NPJIAGGLSA-N 0 0 457.526 5.246 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102559771 130209008 /nfs/dbraw/zinc/20/90/08/130209008.db2.gz IEYGYPNVEVLAOL-SBXHHDGASA-N 0 0 460.530 5.522 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccco3)cc2)c1 ZINC000102563966 130211367 /nfs/dbraw/zinc/21/13/67/130211367.db2.gz KFZXIUQXTWHRDD-CJJGVWJISA-N 0 0 480.520 5.184 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c(OC)c1 ZINC000102580841 130216394 /nfs/dbraw/zinc/21/63/94/130216394.db2.gz NQQHDIHICALJCZ-AYWGPLOBSA-N 0 0 463.917 5.292 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(Br)c1 ZINC000102582158 130216926 /nfs/dbraw/zinc/21/69/26/130216926.db2.gz ZZNYISAFXYSDFP-MRJHHRETSA-N 0 0 464.315 5.084 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1 ZINC000102590479 130218403 /nfs/dbraw/zinc/21/84/03/130218403.db2.gz WUAAGWFSKWBAIR-NHFXJNLRSA-N 0 0 459.370 5.610 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102642218 130229034 /nfs/dbraw/zinc/22/90/34/130229034.db2.gz FSGHOVKPKGDCEA-YREDKMEYSA-N 0 0 495.619 5.972 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102643691 130229422 /nfs/dbraw/zinc/22/94/22/130229422.db2.gz UEIAWULNEOUWDL-HALAOQOWSA-N 0 0 494.374 5.939 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102647739 130230390 /nfs/dbraw/zinc/23/03/90/130230390.db2.gz HMYUUOGIGAUVKA-PLWHFILJSA-N 0 0 487.552 5.404 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102653572 130232878 /nfs/dbraw/zinc/23/28/78/130232878.db2.gz ROOOSQWMNHPJCA-MEBZQPDRSA-N 0 0 455.510 5.276 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000102683101 130236869 /nfs/dbraw/zinc/23/68/69/130236869.db2.gz GPJNWNGDNXJAKG-NOZRDPDXSA-N 0 0 495.804 6.910 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N ZINC000102684836 130236889 /nfs/dbraw/zinc/23/68/89/130236889.db2.gz JSRDAVDOPIOHGL-AFESJLNVSA-N 0 0 493.746 6.270 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000102689927 130237671 /nfs/dbraw/zinc/23/76/71/130237671.db2.gz HQQNTUZRFYWGMZ-RSXGOPAZSA-N 0 0 481.379 6.809 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102689863 130237838 /nfs/dbraw/zinc/23/78/38/130237838.db2.gz TYOVMIHDFASCEZ-NPJIAGGLSA-N 0 0 468.509 5.551 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102694591 130240922 /nfs/dbraw/zinc/24/09/22/130240922.db2.gz DDWJGMCCHVDUMW-JBCNATCCSA-N 0 0 450.922 5.560 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102695792 130242415 /nfs/dbraw/zinc/24/24/15/130242415.db2.gz JQIYBVMWJYBVSF-ZHHPLPSFSA-N 0 0 460.530 5.224 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102704056 130249058 /nfs/dbraw/zinc/24/90/58/130249058.db2.gz VNTWEAGBXTYKSR-MOBKVPTQSA-N 0 0 490.606 5.945 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102704088 130249173 /nfs/dbraw/zinc/24/91/73/130249173.db2.gz DFQPGLJOBKHXSB-ZHHPLPSFSA-N 0 0 460.530 5.306 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3)cc2)c1 ZINC000102708691 130255324 /nfs/dbraw/zinc/25/53/24/130255324.db2.gz XLNSPMXXCLIZQW-TXTDGAROSA-N 0 0 490.559 5.591 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000102711327 130257551 /nfs/dbraw/zinc/25/75/51/130257551.db2.gz VNQUYLDPVBXELP-ZHHPLPSFSA-N 0 0 471.981 5.141 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3)cc2)c1 ZINC000102715331 130261645 /nfs/dbraw/zinc/26/16/45/130261645.db2.gz KBCVNPVZTMZKRB-TXTDGAROSA-N 0 0 490.559 5.591 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)cc1C ZINC000102715995 130262535 /nfs/dbraw/zinc/26/25/35/130262535.db2.gz DEDLTKZBWBOSJO-QKJBWNOYSA-N 0 0 498.604 6.165 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3)cc2)c1 ZINC000102721102 130266985 /nfs/dbraw/zinc/26/69/85/130266985.db2.gz MCKZPTIZZOMXCR-UUALVTFQSA-N 0 0 479.532 5.789 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000102727022 130271617 /nfs/dbraw/zinc/27/16/17/130271617.db2.gz XLMNVAIZXRFNHJ-ONQGDUAMSA-N 0 0 497.522 5.928 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102727327 130271734 /nfs/dbraw/zinc/27/17/34/130271734.db2.gz VQQGDVQFYBVVMY-DFXXOVSGSA-N 0 0 493.559 6.097 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)cc2)c1 ZINC000102733847 130278038 /nfs/dbraw/zinc/27/80/38/130278038.db2.gz QBZYMFUMKYPPFK-CZNAVJSXSA-N 0 0 480.520 5.184 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccco3)cc2)c1 ZINC000102733893 130278201 /nfs/dbraw/zinc/27/82/01/130278201.db2.gz QHOKCSAXPMHTQM-NPJIAGGLSA-N 0 0 469.493 5.382 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c(C)c1 ZINC000102733919 130278231 /nfs/dbraw/zinc/27/82/31/130278231.db2.gz XBUYSIIDJVCOBH-NPJIAGGLSA-N 0 0 456.542 5.191 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102771042 130295448 /nfs/dbraw/zinc/29/54/48/130295448.db2.gz QBZOMMJDNVCOHM-OTQMSCLFSA-N 0 0 473.956 5.328 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102771041 130295461 /nfs/dbraw/zinc/29/54/61/130295461.db2.gz QBZOMMJDNVCOHM-NEMSTITPSA-N 0 0 473.956 5.328 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102770903 130295504 /nfs/dbraw/zinc/29/55/04/130295504.db2.gz AFNGIQRNZACZSV-YFVVEFNMSA-N 0 0 481.592 5.798 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000102771429 130296724 /nfs/dbraw/zinc/29/67/24/130296724.db2.gz YTJUUZARZNWQBU-QJGMVTBJSA-N 0 0 496.588 5.863 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000102771536 130296806 /nfs/dbraw/zinc/29/68/06/130296806.db2.gz WDXQDGJEOQSLJQ-CTVAMRBASA-N 0 0 488.590 5.616 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102771416 130296839 /nfs/dbraw/zinc/29/68/39/130296839.db2.gz UADQZKWQXMXLLK-CHDCXXRXSA-N 0 0 486.524 5.385 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccnc3)nc2c(C)c1 ZINC000102771500 130296852 /nfs/dbraw/zinc/29/68/52/130296852.db2.gz QYCZYEHRMLCEJE-KOMODOAFSA-N 0 0 497.576 5.258 50 30 JKEARN CCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CSCc1cccc(Cl)c1)N2 ZINC000102775819 130298215 /nfs/dbraw/zinc/29/82/15/130298215.db2.gz SLVPZMQVPSUKJD-QFIPXVFZSA-N 0 0 460.043 5.706 50 30 JKEARN CCCCCCCCNC(=O)c1ccccc1C(=O)NC(C)(C)C(=O)NCCCCCCCC ZINC000102776168 130298669 /nfs/dbraw/zinc/29/86/69/130298669.db2.gz PTCQCEGWFVTKHR-UHFFFAOYSA-N 0 0 473.702 5.762 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000102798584 130307133 /nfs/dbraw/zinc/30/71/33/130307133.db2.gz HRBQICAHYBYXIE-SELCWUDQSA-N 0 0 496.610 5.223 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102802784 130310618 /nfs/dbraw/zinc/31/06/18/130310618.db2.gz MJCAWNYYDCSLIU-SBXHHDGASA-N 0 0 456.542 5.010 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000102806371 130313515 /nfs/dbraw/zinc/31/35/15/130313515.db2.gz MDFZXFHRCVDYRY-MOBKVPTQSA-N 0 0 490.537 5.150 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000102818008 130315174 /nfs/dbraw/zinc/31/51/74/130315174.db2.gz DVLZVXZYZBRNFS-UHFFFAOYSA-N 0 0 476.596 6.456 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc21 ZINC000102818242 130315468 /nfs/dbraw/zinc/31/54/68/130315468.db2.gz JHBCYMKUPBZEMN-UHFFFAOYSA-N 0 0 498.549 7.082 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@H](SC(=NC)Nc3cccc(Cl)c3)C2=O)cc1 ZINC000102845370 130321477 /nfs/dbraw/zinc/32/14/77/130321477.db2.gz SGWGVPFDBKGZAK-NRFANRHFSA-N 0 0 474.026 5.571 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000102858255 130328254 /nfs/dbraw/zinc/32/82/54/130328254.db2.gz UBDYHZYJZMDNLY-IAMBOQNYSA-N 0 0 492.959 6.332 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(CC)cc2)c(C)c1 ZINC000102860362 130331066 /nfs/dbraw/zinc/33/10/66/130331066.db2.gz AUBCSURWDNQMNS-UUALVTFQSA-N 0 0 484.596 5.753 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102865193 130337751 /nfs/dbraw/zinc/33/77/51/130337751.db2.gz SGLIYAPLBMRWQQ-NHFXJNLRSA-N 0 0 462.552 5.301 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102865668 130338299 /nfs/dbraw/zinc/33/82/99/130338299.db2.gz HBOPLODVHPWNQJ-OBVHCKHUSA-N 0 0 476.579 5.610 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102865833 130338823 /nfs/dbraw/zinc/33/88/23/130338823.db2.gz NXXJRVZMCITUFM-UVDRRRQGSA-N 0 0 484.577 5.856 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)o1 ZINC000102872148 130343752 /nfs/dbraw/zinc/34/37/52/130343752.db2.gz AGBHZMMEIICJSW-UVDRRRQGSA-N 0 0 486.593 6.564 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000102876980 130349569 /nfs/dbraw/zinc/34/95/69/130349569.db2.gz BTQAHSXTOZOYNH-NHFXJNLRSA-N 0 0 452.279 5.215 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000102877315 130350301 /nfs/dbraw/zinc/35/03/01/130350301.db2.gz CNZQTYWDFUMOLZ-JBCNATCCSA-N 0 0 464.562 5.823 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102877229 130350393 /nfs/dbraw/zinc/35/03/93/130350393.db2.gz PXUAHBBIWOIATJ-ZHHPLPSFSA-N 0 0 486.568 6.359 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102877632 130350966 /nfs/dbraw/zinc/35/09/66/130350966.db2.gz DGGLKTPINJVCLY-BFLOGMOSSA-N 0 0 469.537 5.031 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102878048 130351600 /nfs/dbraw/zinc/35/16/00/130351600.db2.gz NCJWQXWGLYPQIY-BUANBSPESA-N 0 0 488.996 6.501 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102878044 130351754 /nfs/dbraw/zinc/35/17/54/130351754.db2.gz NCJWQXWGLYPQIY-COUQNMRISA-N 0 0 488.996 6.501 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102880800 130356847 /nfs/dbraw/zinc/35/68/47/130356847.db2.gz ZBUJNNMUPNNJGB-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102881778 130358662 /nfs/dbraw/zinc/35/86/62/130358662.db2.gz DEMSPFBIDLRWEZ-HOGKFDNTSA-N 0 0 490.606 6.081 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102889695 130370928 /nfs/dbraw/zinc/37/09/28/130370928.db2.gz FEGZHZRNYXXOLF-IUKMQXEJSA-N 0 0 496.588 5.965 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccs3)sc2c1 ZINC000102890992 130372190 /nfs/dbraw/zinc/37/21/90/130372190.db2.gz VAXXTFITBLZGBC-MRJHHRETSA-N 0 0 490.562 5.064 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 ZINC000102891795 130373400 /nfs/dbraw/zinc/37/34/00/130373400.db2.gz LNLOEMNDZMSPCM-CJJGVWJISA-N 0 0 480.520 5.497 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000102896386 130377948 /nfs/dbraw/zinc/37/79/48/130377948.db2.gz KICGFZQYNWRKTI-JLPDLQRYSA-N 0 0 498.579 5.206 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102896983 130379393 /nfs/dbraw/zinc/37/93/93/130379393.db2.gz XYCFNNRPDRWMIR-MRJHHRETSA-N 0 0 478.372 5.239 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000102897386 130379668 /nfs/dbraw/zinc/37/96/68/130379668.db2.gz TUQMNKGVQIPMTN-AIKCTZLLSA-N 0 0 498.560 5.255 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000102897393 130379872 /nfs/dbraw/zinc/37/98/72/130379872.db2.gz TUQMNKGVQIPMTN-HALAOQOWSA-N 0 0 498.560 5.255 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102924755 130394248 /nfs/dbraw/zinc/39/42/48/130394248.db2.gz RFVZXECDESZGRG-BUANBSPESA-N 0 0 470.550 5.548 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102925165 130395485 /nfs/dbraw/zinc/39/54/85/130395485.db2.gz AHLKQCIRKFIPCD-IUKMQXEJSA-N 0 0 470.569 5.794 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102925450 130396013 /nfs/dbraw/zinc/39/60/13/130396013.db2.gz UGCUQDFAOPVILW-ZHHPLPSFSA-N 0 0 470.550 5.548 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102926211 130397647 /nfs/dbraw/zinc/39/76/47/130397647.db2.gz ZPLZRGVFXKGMRP-IAMBOQNYSA-N 0 0 492.959 6.332 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102930569 130407811 /nfs/dbraw/zinc/40/78/11/130407811.db2.gz SMSNTRWAHWJIBI-ZHHPLPSFSA-N 0 0 462.933 5.146 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2)n1 ZINC000102998283 130444678 /nfs/dbraw/zinc/44/46/78/130444678.db2.gz FRFVHFNWXKMUID-PKTZIBPZSA-N 0 0 485.694 6.020 50 30 JKEARN CCCCCCCCCC(=O)N(CCC)CC(=O)N(CCc1ccccc1)Cc1ccco1 ZINC000103049526 130466767 /nfs/dbraw/zinc/46/67/67/130466767.db2.gz DDDPGNOKKXPFSN-UHFFFAOYSA-N 0 0 454.655 6.230 50 30 JKEARN CCCCCCCCC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2C)C1 ZINC000103054248 130467586 /nfs/dbraw/zinc/46/75/86/130467586.db2.gz WXUJYOZUJHIHEP-LGPLSSKUSA-N 0 0 483.697 5.141 50 30 JKEARN CCCCCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C ZINC000103065620 130468638 /nfs/dbraw/zinc/46/86/38/130468638.db2.gz ISXCFXPJERUKOB-UHFFFAOYSA-N 0 0 496.740 7.186 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(OC)c1OC ZINC000103862246 130662753 /nfs/dbraw/zinc/66/27/53/130662753.db2.gz DORCDUVWQJTDCK-CVKSISIWSA-N 0 0 456.608 5.466 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(C#N)cc3)n2)cc1 ZINC000000920521 518143590 /nfs/dbraw/zinc/14/35/90/518143590.db2.gz TXEXNZCHNPMXLZ-UHFFFAOYSA-N 0 0 458.465 5.164 50 30 JKEARN C[C@H]1CCCC[C@H]1n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 ZINC000009713691 518184122 /nfs/dbraw/zinc/18/41/22/518184122.db2.gz GPIRECNIQXGMMD-MGPUTAFESA-N 0 0 466.998 5.347 50 30 JKEARN Brc1cccc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 ZINC000001883665 518218769 /nfs/dbraw/zinc/21/87/69/518218769.db2.gz FXCBCDVJZVQXPL-FSJBWODESA-N 0 0 456.137 6.770 50 30 JKEARN C#CC1(NC(=O)c2ccccc2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCCC1 ZINC000008626519 518238440 /nfs/dbraw/zinc/23/84/40/518238440.db2.gz HHQRACKUTQEDGM-UHFFFAOYSA-N 0 0 482.424 6.042 50 30 JKEARN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)C1=O ZINC000016225648 518264247 /nfs/dbraw/zinc/26/42/47/518264247.db2.gz KUUXLSNPPHTNAJ-WQRHYEAKSA-N 0 0 492.778 5.360 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc43)c(OC)c2)C1=O ZINC000002988478 518264332 /nfs/dbraw/zinc/26/43/32/518264332.db2.gz RRKYKURBIXLPDJ-HYARGMPZSA-N 0 0 463.942 5.750 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000002989552 518314851 /nfs/dbraw/zinc/31/48/51/518314851.db2.gz HJYRUSKSBHCLCP-LICLKQGHSA-N 0 0 463.298 5.150 50 30 JKEARN C#CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC ZINC000033349266 518315915 /nfs/dbraw/zinc/31/59/15/518315915.db2.gz NCPWEDFWNISORM-XDHOZWIPSA-N 0 0 490.350 5.235 50 30 JKEARN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000002164817 518315957 /nfs/dbraw/zinc/31/59/57/518315957.db2.gz GZAHDSVHYDARDN-YVLHZVERSA-N 0 0 478.751 5.364 50 30 JKEARN C#CCOc1c(Cl)cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc1OC ZINC000016195338 518317212 /nfs/dbraw/zinc/31/72/12/518317212.db2.gz VZVIQUCSXZEEPK-LQKURTRISA-N 0 0 479.001 6.304 50 30 JKEARN C#CCOc1c(I)cc(CNc2cc(Cl)ccc2C)cc1OCC ZINC000009849690 518317954 /nfs/dbraw/zinc/31/79/54/518317954.db2.gz RRUNLOKRMRBPKY-UHFFFAOYSA-N 0 0 455.723 5.276 50 30 JKEARN C#CCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 ZINC000009731335 518326723 /nfs/dbraw/zinc/32/67/23/518326723.db2.gz RDGHAODGSQACDM-UHFFFAOYSA-N 0 0 451.994 5.667 50 30 JKEARN C#CCSc1nc2c(c(=O)n1-c1cccc(Br)c1)C1(CCCCC1)Cc1ccccc1-2 ZINC000009860909 518336479 /nfs/dbraw/zinc/33/64/79/518336479.db2.gz VJRNVKCJRCXYAQ-UHFFFAOYSA-N 0 0 491.454 6.145 50 30 biogenic JKEARN C#CCSc1nnc(-c2cc(C(C)(C)C)nn2Cc2ccc(Cl)cc2Cl)n1-c1ccccc1 ZINC000012370084 518339077 /nfs/dbraw/zinc/33/90/77/518339077.db2.gz CLMZTGILYMIKTC-UHFFFAOYSA-N 0 0 496.467 6.509 50 30 JKEARN CC(=O)c1ccc(NC(=O)CSc2nc3ccc(N=Cc4ccc(F)cc4)cc3s2)cc1 ZINC000000714162 518362843 /nfs/dbraw/zinc/36/28/43/518362843.db2.gz CYBMCSWOWYQOJB-LGJNPRDNSA-N 0 0 463.559 6.119 50 30 JKEARN c1ccc(Nc2nc(N=NCc3c4ccccc4cc4ccccc43)nc(Nc3ccccc3)n2)cc1 ZINC000006144730 518376083 /nfs/dbraw/zinc/37/60/83/518376083.db2.gz PUFYTIUTPROIIZ-AJBULDERSA-N 0 0 481.563 7.111 50 30 JKEARN C(=Nc1nc2c(s1)CCCCCCCCCC2)Nc1nc2c(s1)CCCCCCCCCC2 ZINC000009158110 518378700 /nfs/dbraw/zinc/37/87/00/518378700.db2.gz LZYFXOWCYZOFAS-UHFFFAOYSA-N 0 0 486.795 8.810 50 30 JKEARN C(=N/c1cc2c3c(c1)[C@H](c1ccccc1)CCN3CC[C@H]2c1ccccc1)\c1cccc2ccccc12 ZINC000018173370 518379271 /nfs/dbraw/zinc/37/92/71/518379271.db2.gz AZOMFUIEYVFQCN-KILOSGOZSA-N 0 0 478.639 8.468 50 30 JKEARN CC(=O)c1cccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)c1 ZINC000004109132 518415475 /nfs/dbraw/zinc/41/54/75/518415475.db2.gz CIRUJPAPHVSBPO-SMTACHQSSA-N 0 0 475.570 6.207 50 30 JKEARN CC(=O)c1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c1 ZINC000015867225 518428869 /nfs/dbraw/zinc/42/88/69/518428869.db2.gz XFHCWOLBXWQINE-MHZLTWQESA-N 0 0 455.514 5.101 50 30 JKEARN CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C ZINC000003831332 518437469 /nfs/dbraw/zinc/43/74/69/518437469.db2.gz MBWXNTAXLNYFJB-NKFFZRIASA-N 0 0 450.707 9.158 50 30 endogenous,fda JKEARN CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C ZINC000003831329 518438569 /nfs/dbraw/zinc/43/85/69/518438569.db2.gz MBWXNTAXLNYFJB-JHBCSKSVSA-N 0 0 450.707 9.158 50 30 endogenous,world JKEARN C/C(=C\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S1)c1ccc2ccccc2c1 ZINC000012362123 518438629 /nfs/dbraw/zinc/43/86/29/518438629.db2.gz SFRLGPXRPBIXCS-IBUXMESJSA-N 0 0 494.414 5.580 50 30 JKEARN CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C ZINC000003831330 518438695 /nfs/dbraw/zinc/43/86/95/518438695.db2.gz MBWXNTAXLNYFJB-UDCSOKOMSA-N 0 0 450.707 9.158 50 30 endogenous,world JKEARN C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000020572669 518451199 /nfs/dbraw/zinc/45/11/99/518451199.db2.gz VXPAGZZNMDALHX-ZMFRSBBQSA-N 0 0 496.803 5.602 50 30 JKEARN CC(N=Nc1nc(Cl)c(C#N)c(Cl)c1Cl)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000012342924 518453056 /nfs/dbraw/zinc/45/30/56/518453056.db2.gz QSRACOVUAGKQTH-FXMZOFOKSA-N 0 0 467.828 7.050 50 30 JKEARN CC(=NOC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)(C)NC(=O)Nc1ccc(Cl)cc1 ZINC000009183435 518455255 /nfs/dbraw/zinc/45/52/55/518455255.db2.gz PSHZSILMJDZAQG-RAWMCFOBSA-N 0 0 457.745 6.172 50 30 JKEARN C/C(=N/OCc1ccc(C(F)(F)F)cc1)c1cc(-c2ccc(F)cc2)n(-c2cccc(C)c2)c1C ZINC000035843452 518455904 /nfs/dbraw/zinc/45/59/04/518455904.db2.gz ZVNJUKQHECDQFV-APTWKGOFSA-N 0 0 480.505 7.860 50 30 JKEARN C/C(=N/OCc1ccc(C(F)(F)F)cc1)c1cc(-c2ccc(F)cc2)n(-c2ccccc2F)c1C ZINC000035843420 518457546 /nfs/dbraw/zinc/45/75/46/518457546.db2.gz GARYKFBREFGLSD-FZPRHHONSA-N 0 0 484.468 7.691 50 30 JKEARN CC(=[NH+]CCc1c[nH]c2ccccc12)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000018143455 518457680 /nfs/dbraw/zinc/45/76/80/518457680.db2.gz VEJADWOJOPSOCK-UVHMKAGCSA-N 0 0 469.492 5.327 50 30 JKEARN C/C(=N/OCc1nc2c3c(ncn2n1)oc(-c1ccccc1)c3-c1ccccc1)c1cccs1 ZINC000012342943 518457689 /nfs/dbraw/zinc/45/76/89/518457689.db2.gz BVNQHNLEDZFLPC-LQNQUEJISA-N 0 0 465.538 6.207 50 30 JKEARN C/C(=N/OCc1ccc(C(F)(F)F)cc1)c1cc(-c2ccc(F)cc2)n(-c2ccccc2)c1C ZINC000035843435 518457907 /nfs/dbraw/zinc/45/79/07/518457907.db2.gz KBMIPUZAPIFKTA-CAQPMQTCSA-N 0 0 466.478 7.551 50 30 JKEARN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 ZINC000012342953 518458959 /nfs/dbraw/zinc/45/89/59/518458959.db2.gz RBMQVMGWBDGSCB-VNSNFZHPSA-N 0 0 482.809 5.870 50 30 JKEARN C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cccc(NC(=O)c2ccc(Cl)s2)c1 ZINC000020159589 518462792 /nfs/dbraw/zinc/46/27/92/518462792.db2.gz GEJHCSABQPVYDD-KBKYJPHKSA-N 0 0 464.950 5.643 50 30 JKEARN CC(=[NH+][N-]c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(N)cc1 ZINC000012343293 518463396 /nfs/dbraw/zinc/46/33/96/518463396.db2.gz CKVSHSVVYDPAGV-MUFRIFMGSA-N 0 0 458.363 5.991 50 30 JKEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2csc3c2CCCC3)c1 ZINC000020159734 518463747 /nfs/dbraw/zinc/46/37/47/518463747.db2.gz NIJFBTJMPJWFDY-CVKSISIWSA-N 0 0 488.034 5.235 50 30 JKEARN CC(N=Nc1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc21)c1ccc(Br)cc1 ZINC000009034224 518466787 /nfs/dbraw/zinc/46/67/87/518466787.db2.gz LEKRYCNGOGOFAO-XODNFHPESA-N 0 0 486.200 7.202 50 30 JKEARN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 ZINC000014748075 518590177 /nfs/dbraw/zinc/59/01/77/518590177.db2.gz PNIAROCJGLHKFQ-GOSISDBHSA-N 0 0 487.604 5.662 50 30 JKEARN C=C(C)CN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(Cl)c1 ZINC000011022366 518593727 /nfs/dbraw/zinc/59/37/27/518593727.db2.gz YBVUYDIQODZBFC-UHFFFAOYSA-N 0 0 456.999 5.113 50 30 JKEARN CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cc(Br)ccc1O[C@H]2c1ccccc1 ZINC000002926475 518596777 /nfs/dbraw/zinc/59/67/77/518596777.db2.gz GRHZKJFWKKKIPG-DEOSSOPVSA-N 0 0 480.446 7.261 50 30 JKEARN CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1cc(Cl)ccc1O[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000003669372 518598013 /nfs/dbraw/zinc/59/80/13/518598013.db2.gz DDKCWRXQRICOEM-XMMPIXPASA-N 0 0 480.992 7.060 50 30 JKEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(C)c2cc1Cl ZINC000009409938 518611355 /nfs/dbraw/zinc/61/13/55/518611355.db2.gz JPDKRDDUJLOSJB-UHFFFAOYSA-N 0 0 494.975 5.101 50 30 JKEARN C=C(C)COc1ccc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1 ZINC000009409633 518612534 /nfs/dbraw/zinc/61/25/34/518612534.db2.gz HKHXADDWHYMILB-UHFFFAOYSA-N 0 0 480.284 5.835 50 30 JKEARN C=C(C)COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)cc1OC ZINC000085879838 518614074 /nfs/dbraw/zinc/61/40/74/518614074.db2.gz SBJNAXQSNTTZLH-UHFFFAOYSA-N 0 0 459.502 5.541 50 30 biogenic JKEARN C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3cc(C)ccc3OC)c2c1 ZINC000011866445 518616761 /nfs/dbraw/zinc/61/67/61/518616761.db2.gz XMBHMHFJKAVUIT-UHFFFAOYSA-N 0 0 457.526 6.633 50 30 JKEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(Cc1ccccc1)C3 ZINC000020827115 518624614 /nfs/dbraw/zinc/62/46/14/518624614.db2.gz BCTOOYGSGLBFJH-UHFFFAOYSA-N 0 0 473.667 5.982 50 30 JKEARN C=C(C)CSc1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 ZINC000009307343 518624855 /nfs/dbraw/zinc/62/48/55/518624855.db2.gz MHXOEXFICYFAHY-UHFFFAOYSA-N 0 0 459.706 6.679 50 30 JKEARN C=C(C)CSc1nnc2n1c1c(c(=O)n2-c2ccc(C)cc2)C2(CCCCC2)Cc2ccccc2-1 ZINC000002281901 518627343 /nfs/dbraw/zinc/62/73/43/518627343.db2.gz YYNBAQCTUAYDFA-UHFFFAOYSA-N 0 0 482.653 6.282 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)CC[C@@H](C(C)(C)C)C3 ZINC000009335033 518627395 /nfs/dbraw/zinc/62/73/95/518627395.db2.gz XZFVDWCTHXHUHA-GOSISDBHSA-N 0 0 478.687 5.973 50 30 JKEARN C=C(C)Cn1c(SCc2ccccc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002221165 518640400 /nfs/dbraw/zinc/64/04/00/518640400.db2.gz KFFUHDOTOKYOON-UHFFFAOYSA-N 0 0 456.655 6.845 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000001113931 518640511 /nfs/dbraw/zinc/64/05/11/518640511.db2.gz VHDJICLTQJLXOB-UHFFFAOYSA-N 0 0 453.633 5.261 50 30 JKEARN C=C(C)[C@@H]1CCC=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]21 ZINC000012864826 518643837 /nfs/dbraw/zinc/64/38/37/518643837.db2.gz GPGLZMVBKWLKIY-IOEJJTAVSA-N 0 0 466.750 8.516 50 30 biogenic JKEARN C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(-n3cccn3)cc2)cc1 ZINC000014996188 518651240 /nfs/dbraw/zinc/65/12/40/518651240.db2.gz ZQWDCWNEMUNRHJ-UHFFFAOYSA-N 0 0 458.949 5.241 50 30 JKEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1COC(=O)c1ccc(Cl)cc1 ZINC000009301964 518665528 /nfs/dbraw/zinc/66/55/28/518665528.db2.gz GWRGBUFHKHVTFS-IGAPKSLYSA-N 0 0 499.047 7.175 50 30 biogenic JKEARN C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccccc1 ZINC000017124801 518665833 /nfs/dbraw/zinc/66/58/33/518665833.db2.gz NLWIDYSIBNZSQY-NCZAXEGCSA-N 0 0 464.602 6.521 50 30 JKEARN C=C1S/C(=N\c2c(C)cc(C)cc2C)N(C(=O)c2c(Cl)sc3ccccc32)C12CCCCC2 ZINC000012338983 518666283 /nfs/dbraw/zinc/66/62/83/518666283.db2.gz RVGABHHKFVLHQL-WCTVFOPTSA-N 0 0 495.113 8.573 50 30 JKEARN C=CCCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@H]2CCCCO2)C1 ZINC000011881820 518694446 /nfs/dbraw/zinc/69/44/46/518694446.db2.gz QCPYEWQKIHTNGB-HSZRJFAPSA-N 0 0 455.982 5.642 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)Cc1ccccc1 ZINC000036302550 518716783 /nfs/dbraw/zinc/71/67/83/518716783.db2.gz PTCZWHISFDLYDH-HHHXNRCGSA-N 0 0 497.639 6.311 50 30 JKEARN C=CCN(C(=O)CN1c2ccc(Cl)cc2C(c2ccccc2)=N[C@@H](C)C1=O)c1ccccc1 ZINC000009834145 518731836 /nfs/dbraw/zinc/73/18/36/518731836.db2.gz DBWWIFRLEDCLTB-IBGZPJMESA-N 0 0 457.961 5.132 50 30 JKEARN C=CCN(C(=O)CSc1nnc(-c2cc3occc3n2C)n1-c1ccccc1C)c1ccccc1 ZINC000009477770 518733468 /nfs/dbraw/zinc/73/34/68/518733468.db2.gz UYKDTZBIMCXIIZ-UHFFFAOYSA-N 0 0 483.597 5.639 50 30 JKEARN C=CCN(C(=O)CSc1nc2c3ccccc3sc2c(=O)n1Cc1cccnc1)c1ccccc1 ZINC000009530375 518733721 /nfs/dbraw/zinc/73/37/21/518733721.db2.gz DABROECFOXWKJU-UHFFFAOYSA-N 0 0 498.633 5.366 50 30 JKEARN C=CCN(C(=O)CSc1nc(C)cc(-c2ccccc2)n1)c1nc(-c2ccccc2)cs1 ZINC000003304654 518734050 /nfs/dbraw/zinc/73/40/50/518734050.db2.gz AJYGWKDWMBWOOO-UHFFFAOYSA-N 0 0 458.612 5.887 50 30 JKEARN C=CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC)c1nc(-c2ccccc2)cs1 ZINC000009669458 518734422 /nfs/dbraw/zinc/73/44/22/518734422.db2.gz WVQBTHLYSKVHKQ-UHFFFAOYSA-N 0 0 491.642 5.408 50 30 JKEARN C=CCN(C(=O)[C@H](C)N1c2cc(C(=O)OCC)ccc2Sc2ccccc2C1=O)c1ccccc1 ZINC000021939624 518735285 /nfs/dbraw/zinc/73/52/85/518735285.db2.gz AIKDEFPLBRMLOL-IBGZPJMESA-N 0 0 486.593 5.582 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000033688639 518745637 /nfs/dbraw/zinc/74/56/37/518745637.db2.gz TWUGWFDQVOVWAU-UHFFFAOYSA-N 0 0 458.587 5.177 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)c1ccc(F)cc1 ZINC000033665691 518746250 /nfs/dbraw/zinc/74/62/50/518746250.db2.gz ICWZFIAPNGTYNE-UHFFFAOYSA-N 0 0 454.542 5.192 50 30 JKEARN C=CCN(CC(=O)N1CCCC[C@@H]1c1nc(-c2cccc(Cl)c2)no1)C(=O)[C@@H](CC)CCCC ZINC000034792590 518746879 /nfs/dbraw/zinc/74/68/79/518746879.db2.gz WLKIYKAMJCRMIU-SIKLNZKXSA-N 0 0 487.044 5.675 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)Nc1ccc(C)cc1 ZINC000036123471 518750972 /nfs/dbraw/zinc/75/09/72/518750972.db2.gz NBZZGVZNCZYNDU-DEOSSOPVSA-N 0 0 493.604 5.421 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1cccc(Cl)c1 ZINC000036121287 518751124 /nfs/dbraw/zinc/75/11/24/518751124.db2.gz JLBSDXPEOFVTEE-QHCPKHFHSA-N 0 0 499.007 5.374 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1ccccc1C ZINC000036121283 518751481 /nfs/dbraw/zinc/75/14/81/518751481.db2.gz HNGWGSFEVAABKU-DEOSSOPVSA-N 0 0 478.589 5.029 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(=O)c1ccccc1 ZINC000036117119 518752091 /nfs/dbraw/zinc/75/20/91/518752091.db2.gz YXJGUPNXDMLMHM-AREMUKBSSA-N 0 0 488.653 5.705 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)c1ccccc1 ZINC000036119281 518752631 /nfs/dbraw/zinc/75/26/31/518752631.db2.gz OBDDOZNBNTWWMU-XMMPIXPASA-N 0 0 474.626 5.198 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)C1CCCC1 ZINC000036116049 518753758 /nfs/dbraw/zinc/75/37/58/518753758.db2.gz YUGYLTFOJIQAQJ-JOCHJYFZSA-N 0 0 473.038 5.111 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)Nc1ccc(C)cc1 ZINC000036123473 518754176 /nfs/dbraw/zinc/75/41/76/518754176.db2.gz NBZZGVZNCZYNDU-XMMPIXPASA-N 0 0 493.604 5.421 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)c1ccc(F)cc1 ZINC000036122132 518755530 /nfs/dbraw/zinc/75/55/30/518755530.db2.gz SJYLXXJCLZKCIR-HSZRJFAPSA-N 0 0 478.589 5.029 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)NC(C)(C)C ZINC000036051497 518757062 /nfs/dbraw/zinc/75/70/62/518757062.db2.gz SAEUZFBBIOBLBX-UHFFFAOYSA-N 0 0 459.594 5.091 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1)C(=O)C(C)C ZINC000036051463 518757584 /nfs/dbraw/zinc/75/75/84/518757584.db2.gz ZPKKQJDVZQJGSA-UHFFFAOYSA-N 0 0 450.970 5.110 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)c1ccc(C)cc1 ZINC000036051366 518757711 /nfs/dbraw/zinc/75/77/11/518757711.db2.gz PCRZMFMTZBQHHV-UHFFFAOYSA-N 0 0 478.596 5.731 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)c1cccc(OC)c1 ZINC000036051371 518758034 /nfs/dbraw/zinc/75/80/34/518758034.db2.gz YEDMTGSXMVUZHD-UHFFFAOYSA-N 0 0 494.595 5.432 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(OCC)c1)C(=O)c1ccc(C)cc1 ZINC000036042555 518759068 /nfs/dbraw/zinc/75/90/68/518759068.db2.gz VZSYALWETSNYPB-UHFFFAOYSA-N 0 0 494.595 5.513 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)c1ccc(C)cc1 ZINC000036044888 518759293 /nfs/dbraw/zinc/75/92/93/518759293.db2.gz XSDWDAJKONJIOQ-UHFFFAOYSA-N 0 0 468.532 5.254 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)c1ccccc1C ZINC000036044892 518759311 /nfs/dbraw/zinc/75/93/11/518759311.db2.gz HAOPBISXAWWLPP-UHFFFAOYSA-N 0 0 468.532 5.254 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(C)c1)C(=O)c1ccc(Cl)cc1 ZINC000036049578 518759391 /nfs/dbraw/zinc/75/93/91/518759391.db2.gz SFJOIKMTEXDJJH-UHFFFAOYSA-N 0 0 484.987 5.768 50 30 JKEARN C=CCN(CC=C)C(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000002986985 518767005 /nfs/dbraw/zinc/76/70/05/518767005.db2.gz PBDRTDQULNNVII-SFHVURJKSA-N 0 0 454.611 6.105 50 30 JKEARN C=CCN(CC=C)C(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000002986986 518767187 /nfs/dbraw/zinc/76/71/87/518767187.db2.gz PBDRTDQULNNVII-GOSISDBHSA-N 0 0 454.611 6.105 50 30 JKEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2c[nH]c3ccccc32)o1 ZINC000009647943 518776486 /nfs/dbraw/zinc/77/64/86/518776486.db2.gz YSZPNLCDVFSIRK-UHFFFAOYSA-N 0 0 489.420 5.349 50 30 JKEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1C1CCCCC1)C(=O)CC(C)C ZINC000036030636 518793546 /nfs/dbraw/zinc/79/35/46/518793546.db2.gz FBAOJISAEFVTCV-UHFFFAOYSA-N 0 0 471.667 5.231 50 30 JKEARN C=CCN(Cc1csc(COc2ccc(C)cc2)n1)C(=O)c1cccc(Br)c1 ZINC000036114769 518794747 /nfs/dbraw/zinc/79/47/47/518794747.db2.gz MPYLWVTVPQRQGE-UHFFFAOYSA-N 0 0 457.393 5.621 50 30 JKEARN C=CCN(Cc1csc(COc2ccccc2C(C)C)n1)C(=O)c1cccc(Br)c1 ZINC000036105154 518796549 /nfs/dbraw/zinc/79/65/49/518796549.db2.gz KFCNVTZUOHTTLG-UHFFFAOYSA-N 0 0 485.447 6.436 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)cc2)c1 ZINC000008983262 518814364 /nfs/dbraw/zinc/81/43/64/518814364.db2.gz XFXWOAYTTRMFAL-UHFFFAOYSA-N 0 0 474.941 5.121 50 30 JKEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)OCCCC#N)ccc1Cl ZINC000021838347 518815719 /nfs/dbraw/zinc/81/57/19/518815719.db2.gz AEYCRDIYPVONEO-UHFFFAOYSA-N 0 0 486.899 5.201 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(Cl)ccc2Cl)c1 ZINC000003024043 518816919 /nfs/dbraw/zinc/81/69/19/518816919.db2.gz RZUKBZYOWBCCFA-UHFFFAOYSA-N 0 0 479.360 5.766 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2c(C)cc(C)cc2Cl)c1 ZINC000010223446 518817147 /nfs/dbraw/zinc/81/71/47/518817147.db2.gz SGMZNFMEQAJNDT-UHFFFAOYSA-N 0 0 489.424 6.244 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1F ZINC000003031018 518817533 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C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OCC)cc3s2)cc1 ZINC000033271696 519048211 /nfs/dbraw/zinc/04/82/11/519048211.db2.gz XKMVPKGSTWGESY-LJQANCHMSA-N 0 0 460.559 5.228 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009680340 519049283 /nfs/dbraw/zinc/04/92/83/519049283.db2.gz MXBRGKPBUBLUPY-LJAQVGFWSA-N 0 0 478.636 7.437 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000009076601 519049346 /nfs/dbraw/zinc/04/93/46/519049346.db2.gz RXFLDBXPNIBOAW-LJAQVGFWSA-N 0 0 478.636 7.441 50 30 JKEARN C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000009216500 519049642 /nfs/dbraw/zinc/04/96/42/519049642.db2.gz HQQNTUZRFYWGMZ-AOYPEHQESA-N 0 0 481.379 6.809 50 30 JKEARN C=CCOc1ccc2c(c1)C(N=Nc1c(Cl)cc(Cl)cc1Cl)c1cc(OCC=C)ccc1-2 ZINC000020615561 519049924 /nfs/dbraw/zinc/04/99/24/519049924.db2.gz PSZUZOBHYYKXSU-UHFFFAOYSA-N 0 0 485.798 7.621 50 30 JKEARN 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461.418 5.796 50 30 JKEARN C=CCn1c(S[C@@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(Cl)cc1Cl ZINC000009799458 519252976 /nfs/dbraw/zinc/25/29/76/519252976.db2.gz LFFMRPFCYWSPDV-NSHDSACASA-N 0 0 464.403 6.403 50 30 JKEARN C=CCn1c(S[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(c2c1=O)CCCC3 ZINC000009125485 519253307 /nfs/dbraw/zinc/25/33/07/519253307.db2.gz NRVOTQANIMPIQJ-ZDUSSCGKSA-N 0 0 485.034 6.080 50 30 JKEARN C=CCn1c(S[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(c2c1=O)CCC3 ZINC000009585841 519253341 /nfs/dbraw/zinc/25/33/41/519253341.db2.gz CWKOFBLBNNCZNJ-LBPRGKRZSA-N 0 0 471.007 5.689 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccccc1OC ZINC000009053636 519253447 /nfs/dbraw/zinc/25/34/47/519253447.db2.gz YVICMIILCWNQGW-AWEZNQCLSA-N 0 0 458.381 5.266 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3cccs3)c2c1=O ZINC000003472667 519256668 /nfs/dbraw/zinc/25/66/68/519256668.db2.gz YRHPCNDHEXEDKH-OAHLLOKOSA-N 0 0 495.651 5.694 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nc2scc(C3CC3)c2c1=O ZINC000009315839 519257016 /nfs/dbraw/zinc/25/70/16/519257016.db2.gz KBDRVSHAEIJHRD-FOIQADDNSA-N 0 0 465.644 5.196 50 30 JKEARN C=CCn1c(S[C@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)nnc1-c1cccnc1 ZINC000009384828 519258431 /nfs/dbraw/zinc/25/84/31/519258431.db2.gz COSULLQNXKPVRI-CYBMUJFWSA-N 0 0 458.469 5.448 50 30 JKEARN C=CCn1c(Sc2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)nnc1-c1ccccc1 ZINC000008636804 519259319 /nfs/dbraw/zinc/25/93/19/519259319.db2.gz ZXKOUGMEKMLGFI-UHFFFAOYSA-N 0 0 462.582 5.834 50 30 JKEARN C=CCn1c(S[C@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(Cl)cc1Cl ZINC000009799460 519260078 /nfs/dbraw/zinc/26/00/78/519260078.db2.gz LFFMRPFCYWSPDV-LLVKDONJSA-N 0 0 464.403 6.403 50 30 JKEARN C=CCn1c(Sc2ncnc3c2sc2nc(C)cc(C)c23)nnc1-c1ccc(Cl)cc1 ZINC000008636901 519260086 /nfs/dbraw/zinc/26/00/86/519260086.db2.gz DUKVMXUPGPCBKN-UHFFFAOYSA-N 0 0 465.007 6.105 50 30 JKEARN C=CCn1c(Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c32)nnc1C1CCCCC1 ZINC000025286354 519260156 /nfs/dbraw/zinc/26/01/56/519260156.db2.gz LPBOSUXAFLBFDK-UHFFFAOYSA-N 0 0 484.695 5.117 50 30 JKEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3csc(N(C(C)=O)c4ccccc4)n3)c12 ZINC000009672694 519267419 /nfs/dbraw/zinc/26/74/19/519267419.db2.gz PWQZNYOFQHWUNA-CCEZHUSRSA-N 0 0 481.581 5.821 50 30 JKEARN C=CCn1c2ccccc2nc1SCc1csc(N(C(C)=O)c2ccccc2OC)n1 ZINC000011650567 519268729 /nfs/dbraw/zinc/26/87/29/519268729.db2.gz VPFAAGUJJNWZIR-UHFFFAOYSA-N 0 0 450.589 5.664 50 30 JKEARN C=CCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1 ZINC000013775283 519272520 /nfs/dbraw/zinc/27/25/20/519272520.db2.gz FKBAHSISDOYHGT-UHFFFAOYSA-N 0 0 482.565 5.164 50 30 JKEARN CC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)[C@@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000012447753 519366502 /nfs/dbraw/zinc/36/65/02/519366502.db2.gz LWGKHIWAVYXFLJ-OAQYLSRUSA-N 0 0 485.289 5.243 50 30 JKEARN CC(=O)N(c1nc(/C=C/C(=O)c2ccc(F)c(Br)c2)cs1)c1c(C)cccc1C ZINC000011335478 519474307 /nfs/dbraw/zinc/47/43/07/519474307.db2.gz WUKJFJWIGIGYRC-CSKARUKUSA-N 0 0 473.367 6.242 50 30 JKEARN CC(=O)N(c1nc(/C=C/C(=O)c2ccc(Br)cc2)cs1)c1cccc(Cl)c1 ZINC000015187916 519474811 /nfs/dbraw/zinc/47/48/11/519474811.db2.gz XCTKMNKYDHBKCC-MDZDMXLPSA-N 0 0 461.768 6.140 50 30 JKEARN CC(=O)N(c1nc(/C=C2\S/C(=N\c3c(C)cccc3C)NC2=O)cs1)c1ccc(C)c(C)c1 ZINC000013038389 519474833 /nfs/dbraw/zinc/47/48/33/519474833.db2.gz ZZGIGDUJUSDMRW-MTJSOVHGSA-N 0 0 476.627 5.953 50 30 JKEARN CC(C)C(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000009553610 519476091 /nfs/dbraw/zinc/47/60/91/519476091.db2.gz GYGKXTXVIYSSRY-PIKZIKFNSA-N 0 0 454.545 6.382 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000009434662 519640367 /nfs/dbraw/zinc/64/03/67/519640367.db2.gz IAXVOFZLLCBKQO-QXNWPYRLSA-N 0 0 478.636 7.213 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009198317 519640413 /nfs/dbraw/zinc/64/04/13/519640413.db2.gz ZCZXOJMUXJDBGO-MYUZEXMDSA-N 0 0 477.391 6.914 50 30 biogenic JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000001250552 519640449 /nfs/dbraw/zinc/64/04/49/519640449.db2.gz SVLJDVLFGSUWDI-PZGXJGMVSA-N 0 0 451.570 5.673 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1cccc(Cl)c1 ZINC000009659316 519640473 /nfs/dbraw/zinc/64/04/73/519640473.db2.gz BQNPOLCBZCCWGQ-WINIVTDRSA-N 0 0 477.391 6.914 50 30 JKEARN CC(C)CCC[C@@H](C)CCOc1cc(CC#N)c(OCC[C@H](C)CCCC(C)C)cc1CC#N ZINC000025758596 519643303 /nfs/dbraw/zinc/64/33/03/519643303.db2.gz KGJJVMVPAVTWCT-CLJLJLNGSA-N 0 0 468.726 8.281 50 30 JKEARN CC(C)CCOc1ccc(/C=N/c2cc(C34CC5(C)CC(C)(CC(C)(C5)C3)C4)ccc2O)cc1 ZINC000027469890 519673181 /nfs/dbraw/zinc/67/31/81/519673181.db2.gz CWZHQBBPZGNAJO-VWJSQJICSA-N 0 0 459.674 8.206 50 30 JKEARN CC(C)CCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)cn(C)c2c1=O ZINC000033114523 519700441 /nfs/dbraw/zinc/70/04/41/519700441.db2.gz UCFUEHPCNDIRCY-UHFFFAOYSA-N 0 0 485.613 5.051 50 30 JKEARN CC(C)CNC1=C(C(NC(=O)CCc2ccccc2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 ZINC000012401460 519742716 /nfs/dbraw/zinc/74/27/16/519742716.db2.gz MQBABVJTLCDZDZ-UHFFFAOYSA-N 0 0 492.504 5.488 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000001201785 519759417 /nfs/dbraw/zinc/75/94/17/519759417.db2.gz CSHZULPLQVAHQC-AJTFRIOCSA-N 0 0 473.569 5.173 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009009498 519778443 /nfs/dbraw/zinc/77/84/43/519778443.db2.gz OYPYVEKFUAKXHK-QHCPKHFHSA-N 0 0 462.933 5.301 50 30 JKEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009274915 519781679 /nfs/dbraw/zinc/78/16/79/519781679.db2.gz ULLWIRKOQXLTRR-HSZRJFAPSA-N 0 0 462.933 5.301 50 30 JKEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2 ZINC000016346465 519788578 /nfs/dbraw/zinc/78/85/78/519788578.db2.gz OMYDFQDOPUBXIK-INIZCTEOSA-N 0 0 463.525 5.490 50 30 JKEARN CC(C)Sc1nnc(N2C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)s1 ZINC000012401665 519788662 /nfs/dbraw/zinc/78/86/62/519788662.db2.gz NDUQRBZCBSXNNX-OAHLLOKOSA-N 0 0 472.592 5.111 50 30 JKEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 ZINC000016046101 519807788 /nfs/dbraw/zinc/80/77/88/519807788.db2.gz USYDBVDOYKAKOQ-QMHKHESXSA-N 0 0 467.620 5.609 50 30 JKEARN CC(C)c1ccc(CN=Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)cc1 ZINC000016751642 519834293 /nfs/dbraw/zinc/83/42/93/519834293.db2.gz BKBGMZFBZZVAEO-LQKURTRISA-N 0 0 458.562 6.771 50 30 JKEARN CC(C)c1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 ZINC000021722825 519838643 /nfs/dbraw/zinc/83/86/43/519838643.db2.gz GUABTLFYBINFMD-SANMLTNESA-N 0 0 462.571 5.772 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009471269 519839420 /nfs/dbraw/zinc/83/94/20/519839420.db2.gz UCGWPDLVJQTSNA-CRICUBBOSA-N 0 0 457.526 5.505 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312750 519839464 /nfs/dbraw/zinc/83/94/64/519839464.db2.gz WNMGXYKVEGMYJI-UZTOHYMASA-N 0 0 467.565 5.912 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009459769 519839503 /nfs/dbraw/zinc/83/95/03/519839503.db2.gz PHRQPRANCBKWPF-AREMUKBSSA-N 0 0 469.537 5.360 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312747 519840130 /nfs/dbraw/zinc/84/01/30/519840130.db2.gz WNMGXYKVEGMYJI-WINIVTDRSA-N 0 0 467.565 5.912 50 30 JKEARN CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000009731346 519841992 /nfs/dbraw/zinc/84/19/92/519841992.db2.gz NVHWFZKXCCFBGF-UHFFFAOYSA-N 0 0 451.607 5.799 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000021722955 519883946 /nfs/dbraw/zinc/88/39/46/519883946.db2.gz UAJJDGYVIRNGTM-XHCCPWGMSA-N 0 0 471.557 5.782 50 30 JKEARN CCCC(NN=c1[nH]c2ccccc2c2ccccc21)=C1C(=O)CC(C[C@H](C)SCC)CC1=O ZINC000009144992 519885180 /nfs/dbraw/zinc/88/51/80/519885180.db2.gz YMRGYBFIBZJSRV-OYKVQYDMSA-N 0 0 475.658 6.439 50 30 JKEARN CCCC/N=C(/c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccco1)c1ccccc1 ZINC000012419344 519886860 /nfs/dbraw/zinc/88/68/60/519886860.db2.gz WFRCLYLZESZLCQ-HPNDGRJYSA-N 0 0 461.587 6.234 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000019857925 519893609 /nfs/dbraw/zinc/89/36/09/519893609.db2.gz JWRIWPGGMUITBP-CDNPAEQRSA-N 0 0 493.625 5.242 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000036037454 519893642 /nfs/dbraw/zinc/89/36/42/519893642.db2.gz RHMGQKDHCDYNTO-RWAHWCJQSA-N 0 0 499.654 5.304 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000036037460 519893726 /nfs/dbraw/zinc/89/37/26/519893726.db2.gz GMVYUDPNCWMCIV-HBGVWJBISA-N 0 0 499.654 5.304 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008994402 519910732 /nfs/dbraw/zinc/91/07/32/519910732.db2.gz IKDWRBVICZIYRH-HHHXNRCGSA-N 0 0 492.616 6.046 50 30 biogenic JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000009861352 519910967 /nfs/dbraw/zinc/91/09/67/519910967.db2.gz OAWYDZWSXGTYMN-XMMPIXPASA-N 0 0 453.380 6.146 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000009272125 519927429 /nfs/dbraw/zinc/92/74/29/519927429.db2.gz DYKFSOVWJZHDGC-GPNASLBKSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(Cl)cccc1Cl ZINC000018181386 519927762 /nfs/dbraw/zinc/92/77/62/519927762.db2.gz RDAXZEWKIYFVCK-AREMUKBSSA-N 0 0 485.455 7.717 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCCC)c1 ZINC000009085841 519927848 /nfs/dbraw/zinc/92/78/48/519927848.db2.gz FVKBVJWTRKUICC-LJAQVGFWSA-N 0 0 474.645 7.199 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000009350274 519928079 /nfs/dbraw/zinc/92/80/79/519928079.db2.gz LOHKUDLKANNAOR-MHZLTWQESA-N 0 0 474.601 6.197 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000008995704 519928195 /nfs/dbraw/zinc/92/81/95/519928195.db2.gz JVXLQRFHVGDCPB-NLGDKJDOSA-N 0 0 478.636 7.476 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F ZINC000009088081 519928288 /nfs/dbraw/zinc/92/82/88/519928288.db2.gz KAQHKHONBLNAAU-UVDDSOTQSA-N 0 0 482.599 7.307 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009434742 519928402 /nfs/dbraw/zinc/92/84/02/519928402.db2.gz YMEXKMRVQVHCCH-NRUKRWIHSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccco1 ZINC000008846343 519928997 /nfs/dbraw/zinc/92/89/97/519928997.db2.gz DPTZNFDKZZJSQT-YKGWIAGDSA-N 0 0 468.597 7.069 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000009057637 519929081 /nfs/dbraw/zinc/92/90/81/519929081.db2.gz IXPOBCVUTCJUTR-OLILMLBXSA-N 0 0 488.628 7.368 50 30 JKEARN CCCCCCC#Cc1cncc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)c1 ZINC000003138223 519946604 /nfs/dbraw/zinc/94/66/04/519946604.db2.gz VBGDTHYETRGEHC-UHFFFAOYSA-N 0 0 459.446 6.798 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(CC)cc1 ZINC000009600801 519974350 /nfs/dbraw/zinc/97/43/50/519974350.db2.gz MJTJOCBLDSWGLW-WNCULLNHSA-N 0 0 459.586 5.190 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 ZINC000008427009 519983364 /nfs/dbraw/zinc/98/33/64/519983364.db2.gz SWZSNWHUIRTLDP-UHFFFAOYSA-N 0 0 499.449 7.109 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)O[C@@H]1CCC[C@@H](C)C1 ZINC000033354752 519994895 /nfs/dbraw/zinc/99/48/95/519994895.db2.gz RVMSJWIPPPVQOW-KAYWLYCHSA-N 0 0 465.763 8.266 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 ZINC000008424593 520014113 /nfs/dbraw/zinc/01/41/13/520014113.db2.gz SDMAXARYBIFTEC-UHFFFAOYSA-N 0 0 491.101 6.138 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1 ZINC000033354513 520021452 /nfs/dbraw/zinc/02/14/52/520021452.db2.gz CUSYGVCKNLISBW-UHFFFAOYSA-N 0 0 465.546 5.571 50 30 JKEARN CCCCCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)cc2)C2=C1CC(C)(C)CC2=O ZINC000002595871 520032721 /nfs/dbraw/zinc/03/27/21/520032721.db2.gz KHOGKOIRGZLNPN-UHFFFAOYSA-N 0 0 491.716 7.741 50 30 JKEARN CCCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000070698832 520040918 /nfs/dbraw/zinc/04/09/18/520040918.db2.gz YGYBYOFRCKMZKG-IQPSODPJSA-N 0 0 490.688 6.770 50 30 biogenic JKEARN CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O ZINC000003196809 520041673 /nfs/dbraw/zinc/04/16/73/520041673.db2.gz SLODHPDPLQMTOB-UHFFFAOYSA-N 0 0 471.553 6.797 50 30 biogenic JKEARN CCCCCCCCOCCNC(=O)c1cccc(C(=O)NCCOCCCCCCCC)c1 ZINC000033354307 520041791 /nfs/dbraw/zinc/04/17/91/520041791.db2.gz UHPLTGYQULJESN-UHFFFAOYSA-N 0 0 476.702 5.900 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000033358511 520043154 /nfs/dbraw/zinc/04/31/54/520043154.db2.gz NVEFSQIIGWPOBV-JDXGNMNLSA-N 0 0 454.614 7.668 50 30 JKEARN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070697247 520047770 /nfs/dbraw/zinc/04/77/70/520047770.db2.gz PMYUHCNZFCGFFL-SJDLMCBBSA-N 0 0 484.809 9.664 50 30 biogenic JKEARN CCCCCCCCn1c2ncn(Cc3ccccc3Cl)c(=O)c2c2nc3ccccc3nc21 ZINC000002246233 520050968 /nfs/dbraw/zinc/05/09/68/520050968.db2.gz NKSRLGYUTSFCSN-UHFFFAOYSA-N 0 0 474.008 6.357 50 30 JKEARN CCCCCCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000002027576 520061826 /nfs/dbraw/zinc/06/18/26/520061826.db2.gz KPGPULODZKTUJM-QYVZARNFSA-N 0 0 493.603 6.210 50 30 JKEARN CCCCCCCc1ccc(-c2cn3nc(-c4ccc(CCCCCCC)cc4)sc3n2)cc1 ZINC000008398400 520070668 /nfs/dbraw/zinc/07/06/68/520070668.db2.gz KEZKSDCTRHIRGN-UHFFFAOYSA-N 0 0 473.730 9.151 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000002435352 520072165 /nfs/dbraw/zinc/07/21/65/520072165.db2.gz COKKOTXNVYNGMW-UHFFFAOYSA-N 0 0 485.588 5.580 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000002417306 520072447 /nfs/dbraw/zinc/07/24/47/520072447.db2.gz CYYXSUMBWNHGGN-UHFFFAOYSA-N 0 0 490.405 6.017 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(F)c(Cl)c2)c1=O ZINC000002403221 520072870 /nfs/dbraw/zinc/07/28/70/520072870.db2.gz YEHNURUMZBOCFD-UHFFFAOYSA-N 0 0 463.944 6.047 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OC)cc2)c1=O ZINC000002363446 520072946 /nfs/dbraw/zinc/07/29/46/520072946.db2.gz HAUADFOBXSRASD-UHFFFAOYSA-N 0 0 469.545 5.041 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)c(Cl)c2)c1=O ZINC000002418647 520073073 /nfs/dbraw/zinc/07/30/73/520073073.db2.gz HRKRBDXUEPHHTI-UHFFFAOYSA-N 0 0 490.007 6.224 50 30 JKEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009380400 520076400 /nfs/dbraw/zinc/07/64/00/520076400.db2.gz OEJAGHJLMRJTNY-NRFANRHFSA-N 0 0 456.380 5.916 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1OC ZINC000011690597 520104019 /nfs/dbraw/zinc/10/40/19/520104019.db2.gz UQEWBPDFAFPDSH-SUSUTEKGSA-N 0 0 495.689 6.161 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2/NC(=O)C(Cc3c(Cl)cccc3Cl)S2)cc1 ZINC000012042402 520104159 /nfs/dbraw/zinc/10/41/59/520104159.db2.gz VCTNAOGFYATQEW-YNYZQSIGSA-N 0 0 478.445 6.117 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1 ZINC000009215673 520104828 /nfs/dbraw/zinc/10/48/28/520104828.db2.gz OAUZLVPBLLINTE-NTRYICDMSA-N 0 0 472.636 5.048 50 30 JKEARN CCCCCCSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C1C(=O)CCCC1=N2 ZINC000009597328 520111293 /nfs/dbraw/zinc/11/12/93/520111293.db2.gz NBPWXJOTKNMGKL-IBGZPJMESA-N 0 0 461.429 5.735 50 30 JKEARN CCCO/N=C/C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl ZINC000008781490 520206273 /nfs/dbraw/zinc/20/62/73/520206273.db2.gz YWFVKBIFDGYTLC-YSURURNPSA-N 0 0 477.175 5.906 50 30 JKEARN CC/N=C1\S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C(=O)N1CC ZINC000009295782 520206797 /nfs/dbraw/zinc/20/67/97/520206797.db2.gz SNGFELKETUEBJC-BXHPTCRHSA-N 0 0 469.994 5.501 50 30 JKEARN CC/N=C1\S/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1CC ZINC000009720727 520207397 /nfs/dbraw/zinc/20/73/97/520207397.db2.gz BOAQOLSVASRRHG-DCUFMXTRSA-N 0 0 465.453 5.718 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000002771969 520208372 /nfs/dbraw/zinc/20/83/72/520208372.db2.gz USMWQQWZNCAKQV-DNOBIOAJSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000002072109 520209020 /nfs/dbraw/zinc/20/90/20/520209020.db2.gz USHMNOSHGLLTAT-CRICUBBOSA-N 0 0 467.587 5.080 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000003098496 520209149 /nfs/dbraw/zinc/20/91/49/520209149.db2.gz GGVWPPCAJOGBRS-NEKDWFFYSA-N 0 0 472.629 5.848 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000002072106 520209406 /nfs/dbraw/zinc/20/94/06/520209406.db2.gz USHMNOSHGLLTAT-GKVSMKOHSA-N 0 0 467.587 5.080 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000002031125 520227909 /nfs/dbraw/zinc/22/79/09/520227909.db2.gz DHNXHKYAOLOHAI-OAQYLSRUSA-N 0 0 460.412 5.787 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000002031116 520228195 /nfs/dbraw/zinc/22/81/95/520228195.db2.gz SPHYDLAJVRRAKZ-VWLOTQADSA-N 0 0 452.639 5.870 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000002031121 520229323 /nfs/dbraw/zinc/22/93/23/520229323.db2.gz DHNXHKYAOLOHAI-NRFANRHFSA-N 0 0 460.412 5.787 50 30 JKEARN CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C2CCCCC2)[C@H]1N1CCSCC1 ZINC000015861720 520244458 /nfs/dbraw/zinc/24/44/58/520244458.db2.gz XSROLGMDVRMGAD-BQONFIEISA-N 0 0 469.642 6.028 50 30 JKEARN CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)[C@H]1N1CCOCC1 ZINC000015861702 520245902 /nfs/dbraw/zinc/24/59/02/520245902.db2.gz YHWJLVDXSJWGSF-ZLOUITSBSA-N 0 0 481.971 5.963 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1cccs1 ZINC000001429600 520254708 /nfs/dbraw/zinc/25/47/08/520254708.db2.gz FFYVNNYUDYOMCO-QGZVFWFLSA-N 0 0 464.656 6.504 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(CCc1ccccc1)=NC2(C(F)(F)F)C(F)(F)F ZINC000012402218 520255429 /nfs/dbraw/zinc/25/54/29/520255429.db2.gz MDEDJTQLUWTJSM-UHFFFAOYSA-N 0 0 498.467 6.633 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016733816 520255402 /nfs/dbraw/zinc/25/54/02/520255402.db2.gz QQKTZHRLNQCBRB-AREMUKBSSA-N 0 0 489.568 6.026 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1cccs1 ZINC000001429601 520255733 /nfs/dbraw/zinc/25/57/33/520255733.db2.gz FFYVNNYUDYOMCO-KRWDZBQOSA-N 0 0 464.656 6.504 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@H]2c1cccc(Cl)c1Cl ZINC000012402375 520255742 /nfs/dbraw/zinc/25/57/42/520255742.db2.gz DOBJQNBKAQFDHM-INIZCTEOSA-N 0 0 499.463 6.969 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)C[C@]1(C)CC(C)(C)C[C@@]2(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000017185155 520255842 /nfs/dbraw/zinc/25/58/42/520255842.db2.gz YEJMKTZZDMGAQJ-JWQCQUIFSA-N 0 0 470.522 5.704 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C(=O)c1ccccc1)[C@@H]2c1ccccc1 ZINC000002151108 520255898 /nfs/dbraw/zinc/25/58/98/520255898.db2.gz HTAJOPGTGXYFOO-RUZDIDTESA-N 0 0 483.011 6.640 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016741963 520256421 /nfs/dbraw/zinc/25/64/21/520256421.db2.gz UHECEFUCLBYUNP-AREMUKBSSA-N 0 0 485.536 6.373 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000012346967 520257168 /nfs/dbraw/zinc/25/71/68/520257168.db2.gz KHHYKWKANKFXGF-VWLOTQADSA-N 0 0 461.565 6.033 50 30 JKEARN CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000009312633 520257522 /nfs/dbraw/zinc/25/75/22/520257522.db2.gz DGMHUNDHRAZDEN-AFMDSPMNSA-N 0 0 493.600 5.194 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@H]2c1ccncc1 ZINC000009781086 520257678 /nfs/dbraw/zinc/25/76/78/520257678.db2.gz IOOMOJWQEABLFM-IBGZPJMESA-N 0 0 479.005 5.311 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@@H]2c1cccs1 ZINC000016293183 520257747 /nfs/dbraw/zinc/25/77/47/520257747.db2.gz QLVNWOWAHKGHEB-LJQANCHMSA-N 0 0 484.046 5.978 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC(=O)Cc2ccccc2)c1 ZINC000018166103 520258222 /nfs/dbraw/zinc/25/82/22/520258222.db2.gz LKBAYSIMQXOSIN-HHHXNRCGSA-N 0 0 489.571 5.772 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000012346957 520258254 /nfs/dbraw/zinc/25/82/54/520258254.db2.gz KHHYKWKANKFXGF-RUZDIDTESA-N 0 0 461.565 6.033 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000012346875 520258586 /nfs/dbraw/zinc/25/85/86/520258586.db2.gz WOWKMVNIAUZKNE-AREMUKBSSA-N 0 0 491.591 5.945 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Br)c1 ZINC000012347252 520259652 /nfs/dbraw/zinc/25/96/52/520259652.db2.gz AUDLZIWNUGXDTJ-IBGZPJMESA-N 0 0 464.363 5.129 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000009007901 520260247 /nfs/dbraw/zinc/26/02/47/520260247.db2.gz RYFQVNSPZJOWIN-FQEVSTJZSA-N 0 0 459.424 5.300 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000012384453 520260888 /nfs/dbraw/zinc/26/08/88/520260888.db2.gz PQCLZNURCNFZFY-SANMLTNESA-N 0 0 467.525 6.048 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@@H]1CCCO1)[C@H]2c1cccs1 ZINC000021722276 520261368 /nfs/dbraw/zinc/26/13/68/520261368.db2.gz SQYHCQIDAQLPHZ-HJPURHCSSA-N 0 0 451.592 5.253 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000009353215 520262072 /nfs/dbraw/zinc/26/20/72/520262072.db2.gz XBQVTYWSVCGIGA-AREMUKBSSA-N 0 0 491.418 7.450 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)[C@@H]2c1ccccn1 ZINC000009087750 520262613 /nfs/dbraw/zinc/26/26/13/520262613.db2.gz MSGWPJBQODLERX-RUZDIDTESA-N 0 0 457.961 6.192 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)NCc1ccco1)[C@H]2c1cccnc1 ZINC000001123568 520262665 /nfs/dbraw/zinc/26/26/65/520262665.db2.gz FNSPKZVMACUPCG-DEOSSOPVSA-N 0 0 458.587 5.366 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccc(F)c1F ZINC000009482243 520262794 /nfs/dbraw/zinc/26/27/94/520262794.db2.gz VKXJTVALIHLVNE-SANMLTNESA-N 0 0 489.591 6.978 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@H]1CCCO1)[C@@H]2c1cccs1 ZINC000021722274 520263100 /nfs/dbraw/zinc/26/31/00/520263100.db2.gz SQYHCQIDAQLPHZ-WAIKUNEKSA-N 0 0 451.592 5.253 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1cccnc1 ZINC000004133020 520263182 /nfs/dbraw/zinc/26/31/82/520263182.db2.gz IMKSLXSGJSYQAV-HHHXNRCGSA-N 0 0 471.988 6.121 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@@H]2c1ccccc1 ZINC000009483079 520263851 /nfs/dbraw/zinc/26/38/51/520263851.db2.gz NMQLEOLOAFITNB-MUUNZHRXSA-N 0 0 457.618 5.752 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1F)[C@@H]2c1ccccc1 ZINC000020503299 520263900 /nfs/dbraw/zinc/26/39/00/520263900.db2.gz QGKKKJDZARJXIA-MUUNZHRXSA-N 0 0 469.560 6.081 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1ccc(Cl)cc1 ZINC000009504712 520264096 /nfs/dbraw/zinc/26/40/96/520264096.db2.gz NDVGDDANAFYTGI-MHZLTWQESA-N 0 0 490.003 5.866 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2c1ccc(Cl)cc1 ZINC000009504714 520264271 /nfs/dbraw/zinc/26/42/71/520264271.db2.gz NDVGDDANAFYTGI-HHHXNRCGSA-N 0 0 490.003 5.866 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@@H]2c1cccs1 ZINC000014606474 520264307 /nfs/dbraw/zinc/26/43/07/520264307.db2.gz LRCBVSUGHYQZMG-AREMUKBSSA-N 0 0 463.647 5.813 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1ccccc1)[C@H]2c1ccco1 ZINC000014606315 520264366 /nfs/dbraw/zinc/26/43/66/520264366.db2.gz QAAUAWCWHRXWAP-NDEPHWFRSA-N 0 0 469.585 5.255 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)[C@H]2c1ccccc1 ZINC000014605395 520264412 /nfs/dbraw/zinc/26/44/12/520264412.db2.gz CWFIHRDWIKEEHZ-LJAQVGFWSA-N 0 0 465.597 5.619 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccs1)[C@@H]2c1ccco1 ZINC000014606320 520264524 /nfs/dbraw/zinc/26/45/24/520264524.db2.gz QWRVIUXSOFZEJQ-RUZDIDTESA-N 0 0 461.587 5.274 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@H]2[C@H]1CC=CCC1 ZINC000009483093 520264684 /nfs/dbraw/zinc/26/46/84/520264684.db2.gz FYQIGRMDPRLFOI-MMTVBGGISA-N 0 0 461.650 5.736 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@H]2c1cccs1 ZINC000020503227 520264744 /nfs/dbraw/zinc/26/47/44/520264744.db2.gz YWDITTAGIJBNIV-SANMLTNESA-N 0 0 457.599 6.003 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1cccc(F)c1)[C@H]2c1ccco1 ZINC000020503309 520264750 /nfs/dbraw/zinc/26/47/50/520264750.db2.gz OJFKESQZSRBSOY-SANMLTNESA-N 0 0 459.521 5.674 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@H]2c1ccccc1 ZINC000009158235 520265819 /nfs/dbraw/zinc/26/58/19/520265819.db2.gz YLKYHSMWIXOTNT-SVBPBHIXSA-N 0 0 450.538 6.172 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000009236639 520265845 /nfs/dbraw/zinc/26/58/45/520265845.db2.gz BFFIHJNGSJKSED-DEOSSOPVSA-N 0 0 463.921 6.730 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4ccc(Cl)cc4Cl)nn3[C@@H]2c2ccc(O)cc2)C1 ZINC000012377957 520266016 /nfs/dbraw/zinc/26/60/16/520266016.db2.gz ZWLMYXRRGHKPJP-HXUWFJFHSA-N 0 0 455.345 5.616 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000016577997 520266095 /nfs/dbraw/zinc/26/60/95/520266095.db2.gz SWVRQISXBULQGQ-DEOSSOPVSA-N 0 0 453.369 7.475 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4ccc(Cl)cc4Cl)nn3[C@@H]2c2ccccc2[N+](=O)[O-])C1 ZINC000012377955 520266519 /nfs/dbraw/zinc/26/65/19/520266519.db2.gz QUGSXIBSLVITKC-HXUWFJFHSA-N 0 0 484.343 5.818 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@H]2c2ccccc2)C1 ZINC000020850139 520266952 /nfs/dbraw/zinc/26/69/52/520266952.db2.gz SIQQENCFUWSANM-NRFANRHFSA-N 0 0 461.547 5.137 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000018266613 520266968 /nfs/dbraw/zinc/26/69/68/520266968.db2.gz WVNJZYYRAQNACD-IBGZPJMESA-N 0 0 453.464 5.797 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(Br)cc1 ZINC000012346817 520267095 /nfs/dbraw/zinc/26/70/95/520267095.db2.gz QMHMHUVSSLINBV-IBGZPJMESA-N 0 0 464.363 5.541 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000022742868 520267159 /nfs/dbraw/zinc/26/71/59/520267159.db2.gz DOLTTWPFBWJEAR-NRFANRHFSA-N 0 0 485.440 6.535 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@H]2c2cccs2)C1 ZINC000001283607 520267270 /nfs/dbraw/zinc/26/72/70/520267270.db2.gz HEVHLIODMACYFP-IBGZPJMESA-N 0 0 457.024 5.943 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@@H]2c2cccc([N+](=O)[O-])c2)C1 ZINC000020850722 520267376 /nfs/dbraw/zinc/26/73/76/520267376.db2.gz WUXFFVKEUCCLHL-OAQYLSRUSA-N 0 0 479.537 5.276 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@H]2c2cccc(Cl)c2)C1 ZINC000020850538 520267669 /nfs/dbraw/zinc/26/76/69/520267669.db2.gz KRNSUWLGMZAZSZ-NRFANRHFSA-N 0 0 468.985 6.021 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@H]2c2ccc(F)cc2)C1 ZINC000020850285 520267991 /nfs/dbraw/zinc/26/79/91/520267991.db2.gz XALNGZLEXFMSFO-NRFANRHFSA-N 0 0 452.530 5.507 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000022531323 520268395 /nfs/dbraw/zinc/26/83/95/520268395.db2.gz RDAUJRVSKCPZRQ-NRFANRHFSA-N 0 0 450.995 5.882 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1cccc(O)c1 ZINC000017242385 520268435 /nfs/dbraw/zinc/26/84/35/520268435.db2.gz DDTSFVMDIJSLCR-FQEVSTJZSA-N 0 0 459.571 5.381 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000000868316 520268500 /nfs/dbraw/zinc/26/85/00/520268500.db2.gz GSYXOWHVSQGVQX-UHFFFAOYSA-N 0 0 461.514 6.255 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000003043389 520269274 /nfs/dbraw/zinc/26/92/74/520269274.db2.gz OVOCTRDRSWJUQR-MUUNZHRXSA-N 0 0 464.521 7.318 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4)nc3c1[C@H]2c1cccnc1 ZINC000009429471 520270973 /nfs/dbraw/zinc/27/09/73/520270973.db2.gz NMDULUUCSSJTMS-IBGZPJMESA-N 0 0 457.921 5.007 50 30 JKEARN CC1(C)CC(=O)C=C(NCCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)C1 ZINC000009359831 520272786 /nfs/dbraw/zinc/27/27/86/520272786.db2.gz YAEDQKPJQJUUTR-UHFFFAOYSA-N 0 0 466.453 6.413 50 30 JKEARN CC1(C)CC(=O)C=C(NC[C@H]2c3ccccc3CCN2C(=O)Nc2ccc(Cl)c(Cl)c2)C1 ZINC000004391257 520272847 /nfs/dbraw/zinc/27/28/47/520272847.db2.gz MKBLGROIXKQVFQ-QHCPKHFHSA-N 0 0 472.416 5.987 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccccc1Sc1ccc(Cl)cc1 ZINC000009783058 520273226 /nfs/dbraw/zinc/27/32/26/520273226.db2.gz FNEJACRQOONFTA-PMERELPUSA-N 0 0 496.075 8.954 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002264554 520288133 /nfs/dbraw/zinc/28/81/33/520288133.db2.gz FNUDDSXOOMTLGA-QHCPKHFHSA-N 0 0 494.872 5.200 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccc(Cl)c1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002220751 520288410 /nfs/dbraw/zinc/28/84/10/520288410.db2.gz UEVKTNCJOXYBGD-QHCPKHFHSA-N 0 0 494.872 5.200 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2Cc1ccccc1Cl ZINC000002863605 520290829 /nfs/dbraw/zinc/29/08/29/520290829.db2.gz HCLYDNBSRDZPEK-JOCHJYFZSA-N 0 0 496.938 5.118 50 30 JKEARN CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002077353 520294277 /nfs/dbraw/zinc/29/42/77/520294277.db2.gz RBUDDIKGHHDASV-UHFFFAOYSA-N 0 0 486.052 6.453 50 30 JKEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002519965 520318732 /nfs/dbraw/zinc/31/87/32/520318732.db2.gz MNYYHGVEGGCEAR-WPWMEQJKSA-N 0 0 495.004 5.294 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000009993911 520330896 /nfs/dbraw/zinc/33/08/96/520330896.db2.gz DRWXWVVFHDDRFL-XMMPIXPASA-N 0 0 460.505 5.096 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009123660 520331210 /nfs/dbraw/zinc/33/12/10/520331210.db2.gz KJSBMRIMFLYZGP-VWLOTQADSA-N 0 0 470.569 5.951 50 30 JKEARN CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000002075918 520341032 /nfs/dbraw/zinc/34/10/32/520341032.db2.gz PJGGLAYWTRSNAU-UHFFFAOYSA-N 0 0 452.591 6.274 50 30 JKEARN CCOC(=O)/C(=N\Nc1ccccc1C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009144473 520396517 /nfs/dbraw/zinc/39/65/17/520396517.db2.gz WJYLPRJDHJAJCI-WEMUOSSPSA-N 0 0 457.559 5.324 50 30 JKEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000009076098 520399940 /nfs/dbraw/zinc/39/99/40/520399940.db2.gz IBUBUZYPCCJPOR-WNMDNWPKSA-N 0 0 459.571 5.640 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000006162495 520419093 /nfs/dbraw/zinc/41/90/93/520419093.db2.gz NUZNJUOUJOCUIS-AREMUKBSSA-N 0 0 460.574 5.399 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009504148 520419496 /nfs/dbraw/zinc/41/94/96/520419496.db2.gz CFFNHPNYXREOMJ-RUZDIDTESA-N 0 0 466.622 5.101 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009462061 520421011 /nfs/dbraw/zinc/42/10/11/520421011.db2.gz BVNRHHDBLHZULF-HSZRJFAPSA-N 0 0 462.933 5.302 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000009472421 520421327 /nfs/dbraw/zinc/42/13/27/520421327.db2.gz COHAQLPGAMSTEU-XMMPIXPASA-N 0 0 460.505 5.096 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 ZINC000009805247 520423986 /nfs/dbraw/zinc/42/39/86/520423986.db2.gz CTIFPUJIPYLEFK-LGGPFLRQSA-N 0 0 454.570 6.464 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006162439 520431667 /nfs/dbraw/zinc/43/16/67/520431667.db2.gz QMYLKSAZQQFVNV-SANMLTNESA-N 0 0 474.601 5.727 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009464923 520431781 /nfs/dbraw/zinc/43/17/81/520431781.db2.gz HHNFUNPRFHQGKX-NGOKVRLYSA-N 0 0 497.591 5.620 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016247116 520431853 /nfs/dbraw/zinc/43/18/53/520431853.db2.gz PFHWNZCGULLPON-QFIPXVFZSA-N 0 0 496.357 5.609 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009464726 520432626 /nfs/dbraw/zinc/43/26/26/520432626.db2.gz JIEQJLLUVKAKKN-SANMLTNESA-N 0 0 485.536 5.025 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009354176 520466928 /nfs/dbraw/zinc/46/69/28/520466928.db2.gz KDJGGSGQSDNEIY-WTYVLRPYSA-N 0 0 497.591 5.620 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009425159 520467390 /nfs/dbraw/zinc/46/73/90/520467390.db2.gz MPPFVELKNDCEKQ-AREMUKBSSA-N 0 0 485.536 5.025 50 30 JKEARN CCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 ZINC000009371069 520472939 /nfs/dbraw/zinc/47/29/39/520472939.db2.gz HTXAMRPXBBFIEZ-LJAQVGFWSA-N 0 0 480.608 6.932 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 ZINC000002759313 520494939 /nfs/dbraw/zinc/49/49/39/520494939.db2.gz VNBAXXXDBVUELI-AREMUKBSSA-N 0 0 493.575 5.580 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000000648744 520495525 /nfs/dbraw/zinc/49/55/25/520495525.db2.gz NWJKNAGMCLZAGU-AREMUKBSSA-N 0 0 461.558 5.114 50 30 JKEARN CCCCN(CCCC)CN1c2ccc(Br)cc2/C(=N/c2ccc(OC)cc2)C1=O ZINC000020582740 520495838 /nfs/dbraw/zinc/49/58/38/520495838.db2.gz XOKUTWLRBRCVDT-RWEWTDSWSA-N 0 0 472.427 5.785 50 30 JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2 ZINC000020647133 520496165 /nfs/dbraw/zinc/49/61/65/520496165.db2.gz JWJPURDHOFIAMT-MYYYXRDXSA-N 0 0 469.578 5.436 50 30 JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)ccc1OC)O2 ZINC000020650429 520496687 /nfs/dbraw/zinc/49/66/87/520496687.db2.gz DDMWHQORXQZJRD-HAHDFKILSA-N 0 0 488.422 6.182 50 30 JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2 ZINC000020650842 520497228 /nfs/dbraw/zinc/49/72/28/520497228.db2.gz CRCBCJHQJNLBSR-RRAHZORUSA-N 0 0 455.598 7.078 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000019771070 520498621 /nfs/dbraw/zinc/49/86/21/520498621.db2.gz LYBFPNUAZWKUFM-NSYGIPOTSA-N 0 0 481.976 5.282 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002869781 520498796 /nfs/dbraw/zinc/49/87/96/520498796.db2.gz BONHSRWRNXSOJN-UQBPGWFLSA-N 0 0 464.993 5.331 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(SC)cc1 ZINC000020482321 520499547 /nfs/dbraw/zinc/49/95/47/520499547.db2.gz VTGSFKQTYOLWEN-OSPHWJPCSA-N 0 0 468.018 5.987 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000009089168 520504314 /nfs/dbraw/zinc/50/43/14/520504314.db2.gz LGSPYSLIWCPQOR-VWLOTQADSA-N 0 0 451.522 5.397 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(Br)cc2)C1=O ZINC000013943512 520532953 /nfs/dbraw/zinc/53/29/53/520532953.db2.gz BWSHDZJMPDLUKX-WJDWOHSUSA-N 0 0 464.768 5.646 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000002975096 520533986 /nfs/dbraw/zinc/53/39/86/520533986.db2.gz SRCFMAMAXRDVMN-BWAHOGKJSA-N 0 0 485.605 6.372 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(Br)s2)C1=O ZINC000002972639 520534996 /nfs/dbraw/zinc/53/49/96/520534996.db2.gz NOWCJJRJUPWGDW-PTNGSMBKSA-N 0 0 480.405 5.453 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(N3CCCC3)cc2)C1=O ZINC000009295786 520535128 /nfs/dbraw/zinc/53/51/28/520535128.db2.gz IADRGBGBZKSKMR-XLNRJJMWSA-N 0 0 464.587 5.229 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000006388241 520535364 /nfs/dbraw/zinc/53/53/64/520535364.db2.gz OOOZSHIUIVUHLU-JJIBRWJFSA-N 0 0 488.609 6.036 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OCC)cc2OCC)C1=O ZINC000002971464 520535653 /nfs/dbraw/zinc/53/56/53/520535653.db2.gz OETHRHQQPGNUIF-JCMHNJIXSA-N 0 0 483.586 5.426 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(C)n(-c3ccc(C)cc3)c2C)C1=O ZINC000009295824 520539510 /nfs/dbraw/zinc/53/95/10/520539510.db2.gz YHTOATKMPOQJQR-KQWNVCNZSA-N 0 0 458.583 5.946 50 30 JKEARN CCOC(=O)C1=NO[C@@H](COc2ccc3ccccc3c2/C=N\OCc2ccc(Cl)cc2)C1 ZINC000012859420 520545791 /nfs/dbraw/zinc/54/57/91/520545791.db2.gz PPGRPWXUJBTSTG-KBEBEBKOSA-N 0 0 466.921 5.131 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C(=O)OCC)cc1 ZINC000015946595 520554958 /nfs/dbraw/zinc/55/49/58/520554958.db2.gz QVIIPQQCRQSNPH-NVHKDRNZSA-N 0 0 497.642 5.646 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000015945270 520555967 /nfs/dbraw/zinc/55/59/67/520555967.db2.gz JEILMIPTPCTXNE-MQXLDCHVSA-N 0 0 463.550 6.480 50 30 JKEARN CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000009428692 520559868 /nfs/dbraw/zinc/55/98/68/520559868.db2.gz 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/nfs/dbraw/zinc/64/13/48/520641348.db2.gz MLLNWVPIBOIJEF-DHRITJCHSA-N 0 0 485.338 5.484 50 30 JKEARN CCOc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)ccc1OCC#N ZINC000017749934 520643739 /nfs/dbraw/zinc/64/37/39/520643739.db2.gz DEYRKCZRLPIKAU-OGLMXYFKSA-N 0 0 465.619 5.741 50 30 JKEARN CCOc1cc(Br)cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)c1O ZINC000015015786 520651726 /nfs/dbraw/zinc/65/17/26/520651726.db2.gz AXCHNYJXETWFDE-NVNXTCNLSA-N 0 0 498.196 5.208 50 30 JKEARN CCOc1cc(Br)cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1O ZINC000015015787 520652223 /nfs/dbraw/zinc/65/22/23/520652223.db2.gz OOBCRINKPQZPCR-ZHUSSGSBSA-N 0 0 495.398 6.362 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1 ZINC000002999235 520692259 /nfs/dbraw/zinc/69/22/59/520692259.db2.gz AEUNMVJQDUQPBZ-UHFFFAOYSA-N 0 0 496.962 6.585 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1 ZINC000001461737 520692432 /nfs/dbraw/zinc/69/24/32/520692432.db2.gz KHDYTXGGMSRYBU-UHFFFAOYSA-N 0 0 461.533 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CCOc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)ccc1O ZINC000000662441 520777013 /nfs/dbraw/zinc/77/70/13/520777013.db2.gz HBORTIMBHXEJPZ-MHZLTWQESA-N 0 0 454.526 5.608 50 30 JKEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OCc1ccccc1F ZINC000006196168 520777515 /nfs/dbraw/zinc/77/75/15/520777515.db2.gz QWXGJALRFKHUSS-SANMLTNESA-N 0 0 499.538 5.545 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1OC(C)C ZINC000035913025 520778965 /nfs/dbraw/zinc/77/89/65/520778965.db2.gz YYEHPEMJAVSDMI-OYMMJLNRSA-N 0 0 464.562 5.103 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000001440486 520779927 /nfs/dbraw/zinc/77/99/27/520779927.db2.gz OLSKYMULWOHUED-KEEVHDRGSA-N 0 0 462.549 6.406 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000009805068 520781404 /nfs/dbraw/zinc/78/14/04/520781404.db2.gz ITYYCNUNQXVOOZ-CJAUYULYSA-N 0 0 481.614 5.413 50 30 JKEARN 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CC1=Nc2nc3ccccc3n2[C@H](c2cccc(I)c2)C1C(=O)c1ccccc1 ZINC000012416668 520827638 /nfs/dbraw/zinc/82/76/38/520827638.db2.gz VQZKYMPQDYQLPA-JOCHJYFZSA-N 0 0 491.332 5.813 50 30 JKEARN CCOc1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)c4ccccc4C3=O)c2-c2ccccc2)cc1 ZINC000009934898 520831512 /nfs/dbraw/zinc/83/15/12/520831512.db2.gz CJNNXFBOXXIMQA-UHFFFAOYSA-N 0 0 495.578 7.673 50 30 JKEARN CCCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020406727 520847036 /nfs/dbraw/zinc/84/70/36/520847036.db2.gz ZZQFFZMVOZNXEZ-UHFFFAOYSA-N 0 0 486.052 6.501 50 30 JKEARN CCCCOc1ccc(/C=C/c2cc(-c3ccc(Cl)cc3)n3c4ccccc4nc3c2C#N)cc1 ZINC000014359366 520853249 /nfs/dbraw/zinc/85/32/49/520853249.db2.gz QDMWHXFUUCEPKW-DHZHZOJOSA-N 0 0 477.995 8.029 50 30 JKEARN CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1OC ZINC000012194678 520854313 /nfs/dbraw/zinc/85/43/13/520854313.db2.gz MRNQPVFXKIPOEN-JZZXMACJSA-N 0 0 467.635 5.381 50 30 JKEARN CCOc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(OCC)c1 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CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C(C)C)cc2)cc1 ZINC000032943364 520873361 /nfs/dbraw/zinc/87/33/61/520873361.db2.gz YYNNMTLNMVIPHN-UHFFFAOYSA-N 0 0 468.601 6.131 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(OC)cc(OC)c2)cc1 ZINC000032943480 520873417 /nfs/dbraw/zinc/87/34/17/520873417.db2.gz MYZNBRJPIVUBER-UHFFFAOYSA-N 0 0 486.572 5.024 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000009086142 520878423 /nfs/dbraw/zinc/87/84/23/520878423.db2.gz CGECWDNVBIDPAF-RUZDIDTESA-N 0 0 473.525 5.102 50 30 JKEARN CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(OC)c1 ZINC000009720887 520879580 /nfs/dbraw/zinc/87/95/80/520879580.db2.gz YCHOXBJJQCQSOX-LMTJQJACSA-N 0 0 461.587 5.939 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(CC)cc2)cc1Cl ZINC000009969595 520879836 /nfs/dbraw/zinc/87/98/36/520879836.db2.gz DXPISNUJWBFAJB-HSZRJFAPSA-N 0 0 465.933 5.673 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000000702727 520880324 /nfs/dbraw/zinc/88/03/24/520880324.db2.gz IJLFFQIPUGXBIR-NRFANRHFSA-N 0 0 482.330 5.219 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(Br)cn3)[C@H]2c2ccccc2)cc1 ZINC000009359946 520880364 /nfs/dbraw/zinc/88/03/64/520880364.db2.gz UFARXMRJOWRWQE-NRFANRHFSA-N 0 0 479.330 5.026 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009271377 520880556 /nfs/dbraw/zinc/88/05/56/520880556.db2.gz PZVIHNSGJFJTBR-HSZRJFAPSA-N 0 0 476.598 6.065 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000009292431 520881129 /nfs/dbraw/zinc/88/11/29/520881129.db2.gz GAEGGBYOSAHPKA-HXUWFJFHSA-N 0 0 452.507 5.081 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000009375261 520881458 /nfs/dbraw/zinc/88/14/58/520881458.db2.gz NBJAJPVLGSOUOX-RUZDIDTESA-N 0 0 490.987 6.036 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016731051 520882992 /nfs/dbraw/zinc/88/29/92/520882992.db2.gz WCQYTBHBBIGJOF-NRFANRHFSA-N 0 0 477.586 5.406 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(C)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984465 520883315 /nfs/dbraw/zinc/88/33/15/520883315.db2.gz OQSHCBXJAZYUOW-UHFFFAOYSA-N 0 0 471.937 5.836 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3cccc(CC)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984441 520884082 /nfs/dbraw/zinc/88/40/82/520884082.db2.gz CYTZLWGZQCYXSZ-UHFFFAOYSA-N 0 0 451.519 5.437 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2)cc1 ZINC000009275480 520884184 /nfs/dbraw/zinc/88/41/84/520884184.db2.gz UGTWESMJLFKQCE-XMMPIXPASA-N 0 0 484.577 6.095 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009463515 520884262 /nfs/dbraw/zinc/88/42/62/520884262.db2.gz BKNLIHQWHKFAGW-VWLOTQADSA-N 0 0 498.604 6.349 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000009043959 520884527 /nfs/dbraw/zinc/88/45/27/520884527.db2.gz ZWCVJJDPIYRNLV-QHCPKHFHSA-N 0 0 486.549 5.487 50 30 JKEARN CCCCOc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc42)N[C@@H]3c2ccc(F)cc2)cc1 ZINC000002963218 520895652 /nfs/dbraw/zinc/89/56/52/520895652.db2.gz JTTJCIXUEGISKI-CAQRMWTPSA-N 0 0 491.606 8.225 50 30 JKEARN CCCCOc1cccc(CN=Nc2nnc(C)c(N=NCc3cccc(OCCCC)c3)n2)c1 ZINC000009970909 520898944 /nfs/dbraw/zinc/89/89/44/520898944.db2.gz PMWYFTMTWJXTCR-UKOHILRMSA-N 0 0 475.597 5.430 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009292868 520908741 /nfs/dbraw/zinc/90/87/41/520908741.db2.gz AQXIHTCOALPYMR-PPHZAIPVSA-N 0 0 498.579 5.362 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009456577 520908991 /nfs/dbraw/zinc/90/89/91/520908991.db2.gz WBNNVCURAXGSIH-HHHXNRCGSA-N 0 0 499.563 5.415 50 30 JKEARN CCCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 ZINC000009194976 520909063 /nfs/dbraw/zinc/90/90/63/520909063.db2.gz JJDPRAWZODDGIX-PMERELPUSA-N 0 0 494.635 7.322 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000009293034 520909656 /nfs/dbraw/zinc/90/96/56/520909656.db2.gz RERIZLTVWAMVMN-QMHKHESXSA-N 0 0 490.581 5.428 50 30 JKEARN CCCCOc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000016266969 520912727 /nfs/dbraw/zinc/91/27/27/520912727.db2.gz RFJVSISNBNRACS-CSGLMTGXSA-N 0 0 473.598 6.030 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162078 520916938 /nfs/dbraw/zinc/91/69/38/520916938.db2.gz IBSFCNNUUQDJHE-MHZLTWQESA-N 0 0 488.628 6.117 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162097 520917697 /nfs/dbraw/zinc/91/76/97/520917697.db2.gz VIAGEXZZAYFEIS-AREMUKBSSA-N 0 0 465.634 6.345 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 ZINC000009805255 520921504 /nfs/dbraw/zinc/92/15/04/520921504.db2.gz AVJRABXGGVIUID-CHJDUVSTSA-N 0 0 467.613 6.521 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012347065 520921607 /nfs/dbraw/zinc/92/16/07/520921607.db2.gz RVYHYFXPSWUCJM-QHCPKHFHSA-N 0 0 456.590 5.212 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OCC)cc1 ZINC000002542954 520921925 /nfs/dbraw/zinc/92/19/25/520921925.db2.gz RRXLTJCMZZJCRQ-WPWMEQJKSA-N 0 0 477.586 5.332 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000009861345 520922015 /nfs/dbraw/zinc/92/20/15/520922015.db2.gz XRYRVXBUKOPLDD-GDLZYMKVSA-N 0 0 465.597 6.354 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000672291 520922824 /nfs/dbraw/zinc/92/28/24/520922824.db2.gz RFPYKQVIALGMBE-KCWXNJEJSA-N 0 0 469.585 6.046 50 30 JKEARN CCN(CC)c1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000672286 520923476 /nfs/dbraw/zinc/92/34/76/520923476.db2.gz RFPYKQVIALGMBE-PBBNMVCDSA-N 0 0 469.585 6.046 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013561 520923617 /nfs/dbraw/zinc/92/36/17/520923617.db2.gz KQRGOAJARSVCCS-SANMLTNESA-N 0 0 493.598 6.054 50 30 JKEARN CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)cc2)cc1 ZINC000009860938 520923976 /nfs/dbraw/zinc/92/39/76/520923976.db2.gz DJRJWBAPCKRWTC-YKGWIAGDSA-N 0 0 467.613 6.521 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006078501 520924275 /nfs/dbraw/zinc/92/42/75/520924275.db2.gz YYWCEWDCMKZSNE-SSEXGKCCSA-N 0 0 493.651 6.986 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000016294168 520924330 /nfs/dbraw/zinc/92/43/30/520924330.db2.gz VRGKTSHGUKMGRB-FNZWTVRRSA-N 0 0 462.565 5.207 50 30 JKEARN CCCCSc1nc(-c2ccc(OCc3ccc(F)cc3)cc2)cc(C(F)(F)F)c1C#N ZINC000016732935 520976410 /nfs/dbraw/zinc/97/64/10/520976410.db2.gz VXAWIDQWJSEBHF-UHFFFAOYSA-N 0 0 460.496 7.249 50 30 JKEARN CCCCSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850112 520978958 /nfs/dbraw/zinc/97/89/58/520978958.db2.gz XLOQICIRVSFJHG-GOSISDBHSA-N 0 0 461.429 5.591 50 30 JKEARN CCCC[C@@H](CC)C(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000014671523 521013715 /nfs/dbraw/zinc/01/37/15/521013715.db2.gz VJZPAFNJKTYJJF-GOSISDBHSA-N 0 0 469.033 5.571 50 30 JKEARN CC1CCN(S(=O)(=O)c2ccc(-c3csc(N=NCc4cccc(Cl)c4)n3)cc2)CC1 ZINC000016701319 521029690 /nfs/dbraw/zinc/02/96/90/521029690.db2.gz JHNYXPPGJDJALE-ZVHZXABRSA-N 0 0 475.039 5.330 50 30 JKEARN CCOc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973137 521030049 /nfs/dbraw/zinc/03/00/49/521030049.db2.gz RZNLJRADPQURCC-UHFFFAOYSA-N 0 0 468.001 5.013 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009124321 521033550 /nfs/dbraw/zinc/03/35/50/521033550.db2.gz LYBAJULDZWAHPR-QRNXVTGESA-N 0 0 485.536 5.285 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009124506 521034057 /nfs/dbraw/zinc/03/40/57/521034057.db2.gz CALAKKSIWAWSCG-KHCGQWJWSA-N 0 0 455.510 5.276 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009124507 521035644 /nfs/dbraw/zinc/03/56/44/521035644.db2.gz CALAKKSIWAWSCG-AMYNTDENSA-N 0 0 455.510 5.276 50 30 JKEARN CCOc1ccc(N2C(=O)c3ccccc3/C(=C\c3cn(CCC#N)c4ccccc34)C2=O)cc1 ZINC000033499213 521041453 /nfs/dbraw/zinc/04/14/53/521041453.db2.gz NLEBLSJGPBLILL-NLRVBDNBSA-N 0 0 461.521 5.681 50 30 JKEARN CCC(=C\c1sc2ccc(C)cc2[n+]1CC(=O)[O-])/C=C1\Sc2ccc(C)cc2N1CC ZINC000016577054 521067267 /nfs/dbraw/zinc/06/72/67/521067267.db2.gz FRMNAFRWMAEMRV-UHFFFAOYSA-O 0 0 451.637 6.157 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@H]2c1ccccc1 ZINC000012413086 521088988 /nfs/dbraw/zinc/08/89/88/521088988.db2.gz ZBYDCQLRHRMWPK-ANSQWYIGSA-N 0 0 489.568 5.598 50 30 JKEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1 ZINC000009850957 521103117 /nfs/dbraw/zinc/10/31/17/521103117.db2.gz IEFSTDDULHWILP-IIPXAIGGSA-N 0 0 466.390 5.372 50 30 JKEARN CCOc1ccc(NC(=O)c2c3c(sc2/N=C/c2ccc(OC)cc2)C[C@@H](C(C)(C)C)CC3)cc1 ZINC000009907668 521112401 /nfs/dbraw/zinc/11/24/01/521112401.db2.gz VATZSWJMRDQQGI-PJLCQNFYSA-N 0 0 490.669 7.309 50 30 JKEARN CCOc1ccc(NC(=O)c2c3c(sc2/N=C/c2cc(OC)ccc2OC)CCC3)cc1 ZINC000015945627 521112775 /nfs/dbraw/zinc/11/27/75/521112775.db2.gz FRFCPBIAGPEXII-CVKSISIWSA-N 0 0 450.560 5.656 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000009329797 521118355 /nfs/dbraw/zinc/11/83/55/521118355.db2.gz XJCTXFAENBGQJR-IOYLVGNBSA-N 0 0 475.614 5.881 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000009319614 521168079 /nfs/dbraw/zinc/16/80/79/521168079.db2.gz VTTUVDAXVNXSJB-JPZYQRIQSA-N 0 0 496.626 7.434 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(N(CC)CC)cc1 ZINC000009353405 521168197 /nfs/dbraw/zinc/16/81/97/521168197.db2.gz YAKRUMJBDUAHQL-GPNASLBKSA-N 0 0 493.651 6.843 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000009236835 521168426 /nfs/dbraw/zinc/16/84/26/521168426.db2.gz MOJLGQKCXIBHQU-AFJIDDCJSA-N 0 0 497.551 5.914 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000009129743 521168860 /nfs/dbraw/zinc/16/88/60/521168860.db2.gz GARSVYKHKMABKW-XMMPIXPASA-N 0 0 464.562 5.265 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000018172510 521169397 /nfs/dbraw/zinc/16/93/97/521169397.db2.gz JFXZBHQMTDIWTH-RCRUUEGKSA-N 0 0 466.581 6.314 50 30 JKEARN CCCC[C@H](CC)CNC(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc32)cc1 ZINC000022656321 521179697 /nfs/dbraw/zinc/17/96/97/521179697.db2.gz BQALDZRCHZATLQ-HNNXBMFYSA-N 0 0 471.399 5.164 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009424217 521236153 /nfs/dbraw/zinc/23/61/53/521236153.db2.gz MDBCLSRHWYPTLS-HXUWFJFHSA-N 0 0 452.507 5.081 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000009635642 521237207 /nfs/dbraw/zinc/23/72/07/521237207.db2.gz UUWFDEVABYCSCA-KBMIEXCESA-N 0 0 497.682 5.805 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312451 521237811 /nfs/dbraw/zinc/23/78/11/521237811.db2.gz NIDZMDXXMBYRHD-HFJWLAOPSA-N 0 0 469.537 5.187 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009045248 521238539 /nfs/dbraw/zinc/23/85/39/521238539.db2.gz NTEGNWBEIRBWBE-JOCHJYFZSA-N 0 0 474.513 5.617 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009375264 521239487 /nfs/dbraw/zinc/23/94/87/521239487.db2.gz MWESPTDHAWWOKF-JOCHJYFZSA-N 0 0 474.538 5.688 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009312845 521239858 /nfs/dbraw/zinc/23/98/58/521239858.db2.gz GXRAPAYCOIWALB-XRHLQHRESA-N 0 0 499.563 5.196 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2cccc3ccccc32)C1=O ZINC000009462399 521253342 /nfs/dbraw/zinc/25/33/42/521253342.db2.gz PBFWMEOTQACGEY-WWFKBGPPSA-N 0 0 475.614 5.881 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009186453 521264891 /nfs/dbraw/zinc/26/48/91/521264891.db2.gz DCLDJIAFRASCHS-VWLOTQADSA-N 0 0 498.604 6.403 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000009635641 521265263 /nfs/dbraw/zinc/26/52/63/521265263.db2.gz UUWFDEVABYCSCA-CLOONOSVSA-N 0 0 497.682 5.805 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013709 521265580 /nfs/dbraw/zinc/26/55/80/521265580.db2.gz UDFQJVBQDOZJOF-MNNSJKJDSA-N 0 0 496.582 6.225 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000009730693 521265740 /nfs/dbraw/zinc/26/57/40/521265740.db2.gz HTOWWHLHOHKLTH-BVZFJXPGSA-N 0 0 481.976 5.282 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013713 521265800 /nfs/dbraw/zinc/26/58/00/521265800.db2.gz MKXDHZVCUUNPHH-MNNSJKJDSA-N 0 0 496.582 6.225 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009008575 521265822 /nfs/dbraw/zinc/26/58/22/521265822.db2.gz NLGBGUMHFMLOIQ-DEOSSOPVSA-N 0 0 484.577 6.095 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009425099 521268171 /nfs/dbraw/zinc/26/81/71/521268171.db2.gz CIBNJOCWQWLFJP-PPHZAIPVSA-N 0 0 483.564 5.230 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012411777 521269931 /nfs/dbraw/zinc/26/99/31/521269931.db2.gz SUMNOOKCCXRZAI-OAQYLSRUSA-N 0 0 488.653 6.451 50 30 JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O)c1ccccc1 ZINC000011869154 521272724 /nfs/dbraw/zinc/27/27/24/521272724.db2.gz ILYHXSGGEUKEHQ-LMSRTUJASA-N 0 0 460.482 5.003 50 30 biogenic JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O)c1ccccc1 ZINC000011869183 521272783 /nfs/dbraw/zinc/27/27/83/521272783.db2.gz PPJPEIKHGDMJLV-GCPBHNERSA-N 0 0 490.508 5.012 50 30 biogenic JKEARN CCCCc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984390 521273415 /nfs/dbraw/zinc/27/34/15/521273415.db2.gz MIQQULUNFLWPSA-UHFFFAOYSA-N 0 0 469.965 6.471 50 30 JKEARN CCCCc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984225 521274423 /nfs/dbraw/zinc/27/44/23/521274423.db2.gz RFNCUNIAVIEABA-UHFFFAOYSA-N 0 0 451.975 6.332 50 30 JKEARN CCCCc1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984446 521274437 /nfs/dbraw/zinc/27/44/37/521274437.db2.gz WGOXWFFZYPCKST-UHFFFAOYSA-N 0 0 479.573 6.217 50 30 JKEARN CCC(C)(C)C1C/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1 ZINC000016610050 521274788 /nfs/dbraw/zinc/27/47/88/521274788.db2.gz IVPYJYWNBUVCRB-FQHZWJPGSA-N 0 0 456.714 9.164 50 30 JKEARN CCOc1ccc2c(c1)SC(=C1C=CC(=NC(=O)c3ccccc3SCC(=O)N(C)C)C=C1)N2 ZINC000013096262 521292716 /nfs/dbraw/zinc/29/27/16/521292716.db2.gz CZADHIXUMWGTMT-UHFFFAOYSA-N 0 0 491.638 5.402 50 30 JKEARN CCOc1ccc2cc(CN=Nc3nc4ccc(C)cc4c(-c4ccccc4)n3)c(Cl)nc2c1 ZINC000015636916 521294419 /nfs/dbraw/zinc/29/44/19/521294419.db2.gz KQRAWSWUNMQUJF-MUFRIFMGSA-N 0 0 467.960 6.652 50 30 JKEARN CCOc1ccc2cc(CN=Nc3nc4ccc(Cl)cc4c(-c4ccccc4)n3)c(Cl)nc2c1 ZINC000009044025 521295509 /nfs/dbraw/zinc/29/55/09/521295509.db2.gz VGUXDSDFHJHBTB-WKULSOCRSA-N 0 0 488.378 6.997 50 30 JKEARN CCOc1ccc2nc(Cl)c(CN=Nc3nc4ccc(Cl)cc4c(-c4ccccc4)n3)cc2c1 ZINC000009427339 521299345 /nfs/dbraw/zinc/29/93/45/521299345.db2.gz KJRIEEKGFWBCRL-WKULSOCRSA-N 0 0 488.378 6.997 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009041204 521299866 /nfs/dbraw/zinc/29/98/66/521299866.db2.gz NUFOCYLXQCJBBB-QFIPXVFZSA-N 0 0 474.538 5.688 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000009271143 521300758 /nfs/dbraw/zinc/30/07/58/521300758.db2.gz ZHOYOLQPWSMHLD-HSZRJFAPSA-N 0 0 486.549 5.487 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009069382 521301398 /nfs/dbraw/zinc/30/13/98/521301398.db2.gz PMYXEKKQBWBRCK-QHCPKHFHSA-N 0 0 488.565 6.194 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009041202 521301555 /nfs/dbraw/zinc/30/15/55/521301555.db2.gz NUFOCYLXQCJBBB-JOCHJYFZSA-N 0 0 474.538 5.688 50 30 JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3Cl)C4=O)c2c1 ZINC000011869101 521309299 /nfs/dbraw/zinc/30/92/99/521309299.db2.gz MERNNVIZKJUKQL-MSXFZWOLSA-N 0 0 474.896 6.629 50 30 biogenic JKEARN CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000012410975 521310423 /nfs/dbraw/zinc/31/04/23/521310423.db2.gz BZQRLSWREDFURB-KBKYJPHKSA-N 0 0 489.428 5.993 50 30 JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3cccc(OC)c3)C4=O)c2c1 ZINC000008917839 521310435 /nfs/dbraw/zinc/31/04/35/521310435.db2.gz MCUAKUPPBPTOIC-MXAYSNPKSA-N 0 0 470.477 5.984 50 30 biogenic JKEARN CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(Br)cc1 ZINC000012410977 521311322 /nfs/dbraw/zinc/31/13/22/521311322.db2.gz CHJLAUGKUPXXFU-BRJLIKDPSA-N 0 0 499.434 5.448 50 30 JKEARN CCCc1c(C(=O)ONC(=N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccccc1 ZINC000012340310 521336561 /nfs/dbraw/zinc/33/65/61/521336561.db2.gz IWJPJRFDTGEOJF-UHFFFAOYSA-N 0 0 484.400 5.340 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NCc4cccc(Br)c4)c3c2C1 ZINC000009014084 521364212 /nfs/dbraw/zinc/36/42/12/521364212.db2.gz TYPYRPNVTQBBDX-ZXGJNYTGSA-N 0 0 457.441 6.441 50 30 JKEARN CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1 ZINC000025423157 521370221 /nfs/dbraw/zinc/37/02/21/521370221.db2.gz NTKDRASXQYVYCE-UHFFFAOYSA-N 0 0 499.567 5.814 50 30 JKEARN CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)sc2c1CCCC2 ZINC000003158348 521375906 /nfs/dbraw/zinc/37/59/06/521375906.db2.gz YWXYJCAESDKDCC-UHFFFAOYSA-N 0 0 453.351 5.563 50 30 JKEARN CCCc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1 ZINC000021722808 521409432 /nfs/dbraw/zinc/40/94/32/521409432.db2.gz ITFXVIWOJBJBBS-AREMUKBSSA-N 0 0 462.571 5.601 50 30 JKEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009313000 521414956 /nfs/dbraw/zinc/41/49/56/521414956.db2.gz WFTGPOZKYMLUGX-WXTAPIANSA-N 0 0 469.537 5.187 50 30 JKEARN CCOc1cccc2cc(C(=O)/C=C/c3csc(N(C(C)=O)c4cccc(C)c4C)n3)oc21 ZINC000025043667 521435486 /nfs/dbraw/zinc/43/54/86/521435486.db2.gz JPSPFRIBUDJWBR-OUKQBFOZSA-N 0 0 460.555 6.486 50 30 JKEARN CCOc1ccccc1-n1c2nc(SCC#N)n(-c3ccc(C)cc3)c(=O)c2sc1=S ZINC000003034422 521445966 /nfs/dbraw/zinc/44/59/66/521445966.db2.gz WCJCVIIFMCMKLC-UHFFFAOYSA-N 0 0 466.613 5.290 50 30 JKEARN CCOc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nnc1-c1cccnc1 ZINC000009586900 521446074 /nfs/dbraw/zinc/44/60/74/521446074.db2.gz SXBIKDSGOBOGTG-UHFFFAOYSA-N 0 0 498.612 5.075 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009370658 521482044 /nfs/dbraw/zinc/48/20/44/521482044.db2.gz UPEMDKIAWNCHAE-JOCHJYFZSA-N 0 0 461.901 5.300 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000016730609 521496664 /nfs/dbraw/zinc/49/66/64/521496664.db2.gz NILZRMIHPPCODR-UHFFFAOYSA-N 0 0 499.514 5.855 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccccc1 ZINC000009305121 521510833 /nfs/dbraw/zinc/51/08/33/521510833.db2.gz QYTAMAVRBPCAEG-YMURDISESA-N 0 0 469.566 5.770 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(Br)c1 ZINC000013286482 521512916 /nfs/dbraw/zinc/51/29/16/521512916.db2.gz HIONAKBTNZMPHJ-MGXYOJEMSA-N 0 0 476.421 5.452 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)c2c3c(sc2/N=C/c2cc(OC)ccc2OC)CCC3)cc1 ZINC000015945629 521513127 /nfs/dbraw/zinc/51/31/27/521513127.db2.gz ZMTARCBQLXUHRP-JFLMPSFJSA-N 0 0 478.570 5.434 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCc1c(C)nn(C)c1C ZINC000032972310 521514624 /nfs/dbraw/zinc/51/46/24/521514624.db2.gz UIJBQASFUZUFFM-UHFFFAOYSA-N 0 0 461.610 5.131 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000012412087 521521485 /nfs/dbraw/zinc/52/14/85/521521485.db2.gz LWLGUKOBLJNULT-LAJDHHRJSA-N 0 0 488.343 5.488 50 30 JKEARN CCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000095471989 521531278 /nfs/dbraw/zinc/53/12/78/521531278.db2.gz MKKFXVJXBANARQ-UHFFFAOYSA-N 0 0 465.578 6.417 50 30 JKEARN CCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2O)C2=C1CCCC2=O ZINC000009805453 521541522 /nfs/dbraw/zinc/54/15/22/521541522.db2.gz DTZLQSZWQKZTAD-UHFFFAOYSA-N 0 0 495.211 5.351 50 30 JKEARN CCOc1ccccc1NC(=S)N/N=C1/CC(C)(C)Oc2ccc(OCc3ccccc3C)cc21 ZINC000033096910 521552090 /nfs/dbraw/zinc/55/20/90/521552090.db2.gz CJWXTQNBKBFBKP-KRUMMXJUSA-N 0 0 489.641 6.225 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3cccc(F)c3)nn21 ZINC000020850529 521579135 /nfs/dbraw/zinc/57/91/35/521579135.db2.gz VIPXPUOPBDKAMJ-HSZRJFAPSA-N 0 0 478.593 5.766 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccccc3C)nn21 ZINC000020850949 521579264 /nfs/dbraw/zinc/57/92/64/521579264.db2.gz DYJXWPUBCWDLIM-XMMPIXPASA-N 0 0 474.630 5.936 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000016294090 521590035 /nfs/dbraw/zinc/59/00/35/521590035.db2.gz BMTWDQARBLWGBO-KMRXNPHXSA-N 0 0 483.564 5.783 50 30 JKEARN CCOc1ccccc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CCC2 ZINC000012412460 521590240 /nfs/dbraw/zinc/59/02/40/521590240.db2.gz RFFNMTYICGIMPO-HXUWFJFHSA-N 0 0 474.626 6.205 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000009411248 521590433 /nfs/dbraw/zinc/59/04/33/521590433.db2.gz JQZHACZUDMWRNS-SANMLTNESA-N 0 0 486.568 5.294 50 30 JKEARN CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 ZINC000001214411 521590723 /nfs/dbraw/zinc/59/07/23/521590723.db2.gz RZHOZPSUSUTPRT-SONOPUAISA-N 0 0 470.569 6.082 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(C(=O)OC)c2)c(C)n1 ZINC000032972986 521650052 /nfs/dbraw/zinc/65/00/52/521650052.db2.gz MBSYUUZTEYDVKW-UHFFFAOYSA-N 0 0 489.620 5.084 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(SC)c2)c(C)n1 ZINC000032973003 521650549 /nfs/dbraw/zinc/65/05/49/521650549.db2.gz RXIYAXJKIPKFJW-UHFFFAOYSA-N 0 0 453.587 5.169 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2ccccc2CC)c(C)n1 ZINC000032972981 521650750 /nfs/dbraw/zinc/65/07/50/521650750.db2.gz MXSQYEIUZPIUCQ-UHFFFAOYSA-N 0 0 482.426 5.325 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccsc1 ZINC000002727202 521709532 /nfs/dbraw/zinc/70/95/32/521709532.db2.gz HSPDIFNXUFPOLG-MHECFPHRSA-N 0 0 483.655 5.415 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002994305 521709534 /nfs/dbraw/zinc/70/95/34/521709534.db2.gz NXKUSPAWHAJQTR-GAJHUEQPSA-N 0 0 471.619 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F ZINC000002775564 521709611 /nfs/dbraw/zinc/70/96/11/521709611.db2.gz XNDIAJUPNYILCA-AFMDSPMNSA-N 0 0 495.616 5.492 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccc(C)s1 ZINC000002758818 521709653 /nfs/dbraw/zinc/70/96/53/521709653.db2.gz ASSLBUKUFWCBLD-BCHFMIIMSA-N 0 0 497.682 5.723 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002771743 521709871 /nfs/dbraw/zinc/70/98/71/521709871.db2.gz HMVAZDRFVWTXGE-XDHUDOTRSA-N 0 0 497.638 5.135 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(F)cc1 ZINC000002788599 521709881 /nfs/dbraw/zinc/70/98/81/521709881.db2.gz VQHRFYRDEJODMX-IBVKSMDESA-N 0 0 495.616 5.492 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccs1 ZINC000002758796 521710059 /nfs/dbraw/zinc/71/00/59/521710059.db2.gz JABIRCFKNWNSOP-GYCJOSAFSA-N 0 0 488.074 6.059 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002927634 521710187 /nfs/dbraw/zinc/71/01/87/521710187.db2.gz DKGSCZMYKPYYSH-IBVKSMDESA-N 0 0 491.609 5.073 50 30 JKEARN CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000021722910 521711745 /nfs/dbraw/zinc/71/17/45/521711745.db2.gz FXUMGWMBEGFMNU-QHCPKHFHSA-N 0 0 453.608 5.501 50 30 JKEARN CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 ZINC000021356372 521711834 /nfs/dbraw/zinc/71/18/34/521711834.db2.gz ACTGDZUZIPVLPP-SANMLTNESA-N 0 0 461.606 5.748 50 30 JKEARN CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 ZINC000021356377 521711849 /nfs/dbraw/zinc/71/18/49/521711849.db2.gz ACTGDZUZIPVLPP-AREMUKBSSA-N 0 0 461.606 5.748 50 30 JKEARN CC[C@H](C)Oc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Cl ZINC000009311729 521762936 /nfs/dbraw/zinc/76/29/36/521762936.db2.gz IENIWZZJMFQMTK-MUOOZZNISA-N 0 0 455.794 6.716 50 30 JKEARN COc1c(Br)cc(Br)cc1/C=C1\S/C(=N/c2ccccc2)NC1=O ZINC000016194455 521777421 /nfs/dbraw/zinc/77/74/21/521777421.db2.gz JZAFETKFKKYGJY-ZSOIEALJSA-N 0 0 468.170 5.112 50 30 JKEARN COc1c(Br)cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1Br ZINC000009311185 521777948 /nfs/dbraw/zinc/77/79/48/521777948.db2.gz LKPIMNALMIRDLS-SXGWCWSVSA-N 0 0 496.224 5.729 50 30 JKEARN CC[C@H](C)Oc1cccc2c1cc(C(=O)N(CCC#N)Cc1cccnc1)n2Cc1ccccc1 ZINC000035908503 521780952 /nfs/dbraw/zinc/78/09/52/521780952.db2.gz TZSLCJGPYJWWAJ-QFIPXVFZSA-N 0 0 466.585 5.818 50 30 JKEARN CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1 ZINC000020617975 521791847 /nfs/dbraw/zinc/79/18/47/521791847.db2.gz IIMKAWJCVXGQTJ-WSDLNYQXSA-N 0 0 473.352 5.467 50 30 JKEARN CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1 ZINC000020617960 521792170 /nfs/dbraw/zinc/79/21/70/521792170.db2.gz ADNQMSMOLCCYTA-FOKLQQMPSA-N 0 0 463.346 6.011 50 30 JKEARN CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1 ZINC000020617945 521792715 /nfs/dbraw/zinc/79/27/15/521792715.db2.gz NURGHRWQFZZLMF-KXEZBXAJSA-N 0 0 468.354 5.020 50 30 JKEARN CCc1ccccc1N=C1SC(=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)C(=O)N1c1ccccc1CC ZINC000015018400 521803980 /nfs/dbraw/zinc/80/39/80/521803980.db2.gz XBVJYCFFZBLIQL-FBPNTZIXSA-N 0 0 498.564 6.500 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1c1ccccc1CC ZINC000015015516 521805069 /nfs/dbraw/zinc/80/50/69/521805069.db2.gz IRVCIOCOWZBKFK-BLEOTABNSA-N 0 0 458.583 6.334 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccccc1CC ZINC000002081709 521805659 /nfs/dbraw/zinc/80/56/59/521805659.db2.gz IFKZHGLLENXPLV-LZCFDDQJSA-N 0 0 491.012 7.002 50 30 JKEARN COc1c2c(cc3c1[C@@H](C#CCN1c4ccccc4Sc4ccc(Cl)cc41)N(C)CC3)OCO2 ZINC000020411106 521884242 /nfs/dbraw/zinc/88/42/42/521884242.db2.gz SEBLGYXKKCWBRU-HXUWFJFHSA-N 0 0 491.012 5.913 50 30 biogenic JKEARN COc1cc(-c2c3c(nc(/C=C/c4ccc(F)cc4)c2C#N)-c2ccccc2C3=O)cc(OC)c1OC ZINC000008857198 521891716 /nfs/dbraw/zinc/89/17/16/521891716.db2.gz ZXXLTHKZGIXIFE-JLHYYAGUSA-N 0 0 492.506 6.167 50 30 JKEARN COc1cc(-c2cc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)c3ccccc3n2)cc(OC)c1OC ZINC000018100824 521896167 /nfs/dbraw/zinc/89/61/67/521896167.db2.gz JLTYZYVSFMSLOU-RDRPBHBLSA-N 0 0 494.591 6.422 50 30 JKEARN COC(=O)c1ccc(-n2c(C)cc(C=NNc3ccc(I)cc3)c2C)c(C)c1 ZINC000009311820 521931514 /nfs/dbraw/zinc/93/15/14/521931514.db2.gz WRZJHAWDDFZNCX-ZMOGYAJESA-N 0 0 487.341 5.240 50 30 JKEARN COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccc(Cl)cc3)c2-c2ccccc2)cc1 ZINC000009262150 521931730 /nfs/dbraw/zinc/93/17/30/521931730.db2.gz LQURLIYAVWRMIB-QNKGDIEWSA-N 0 0 490.990 8.002 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 ZINC000001012331 521939011 /nfs/dbraw/zinc/93/90/11/521939011.db2.gz HFYQSBYYCBNFJD-XHLVNHOZSA-N 0 0 450.541 5.451 50 30 JKEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1c(Cl)cccc1Cl ZINC000002201406 521949531 /nfs/dbraw/zinc/94/95/31/521949531.db2.gz PQNVTVBDNOMCRN-SFQUDFHCSA-N 0 0 454.309 5.926 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3cccc4ccccc43)NC2=O)c(Br)cc1O ZINC000015931945 521952288 /nfs/dbraw/zinc/95/22/88/521952288.db2.gz VRJBWUIVTQGXAL-VXLYETTFSA-N 0 0 455.333 5.208 50 30 JKEARN COc1cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc(Br)c1O ZINC000016267492 521968084 /nfs/dbraw/zinc/96/80/84/521968084.db2.gz NKEFHKFVBWHYBE-CHHVJCJISA-N 0 0 453.745 5.017 50 30 JKEARN COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)ccc1OCc1ccccc1 ZINC000016267510 521968152 /nfs/dbraw/zinc/96/81/52/521968152.db2.gz MIIFVPXHKOVKSG-UCQKPKSFSA-N 0 0 464.974 6.128 50 30 JKEARN COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(Br)c1OC(C)C ZINC000033680843 521968731 /nfs/dbraw/zinc/96/87/31/521968731.db2.gz OUWCSQNYYKMHKX-WQRHYEAKSA-N 0 0 461.381 5.445 50 30 JKEARN COc1cc(/C=C\C(=O)c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc(OC)c1OC ZINC000033388723 521982122 /nfs/dbraw/zinc/98/21/22/521982122.db2.gz KJBZPPCYPBTKTG-XFXZXTDPSA-N 0 0 475.928 5.770 50 30 JKEARN COc1cc(/C=C\C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCC#N ZINC000033666244 521982222 /nfs/dbraw/zinc/98/22/22/521982222.db2.gz REIQILYJLYMMKT-RNZFLTOJSA-N 0 0 483.735 5.141 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccc(C)cc2)ccc1OCCSc1ccccc1 ZINC000009246852 521990885 /nfs/dbraw/zinc/99/08/85/521990885.db2.gz XHQUMILNQMCYRJ-KOEQRZSOSA-N 0 0 451.617 5.495 50 30 JKEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1 ZINC000009113162 521991941 /nfs/dbraw/zinc/99/19/41/521991941.db2.gz ZPYISZRPIDKTHQ-YDZHTSKRSA-N 0 0 456.296 5.391 50 30 JKEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000009310241 521992946 /nfs/dbraw/zinc/99/29/46/521992946.db2.gz WDEZEOVFUCOTLP-BHGWPJFGSA-N 0 0 491.287 5.843 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000004113141 521995092 /nfs/dbraw/zinc/99/50/92/521995092.db2.gz RRVUXRMANIALSL-WYMPLXKRSA-N 0 0 496.321 5.267 50 30 JKEARN COc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(I)c1O ZINC000020615366 521997797 /nfs/dbraw/zinc/99/77/97/521997797.db2.gz SEDSTVGVEUSZLM-VULFUBBASA-N 0 0 487.381 6.224 50 30 JKEARN COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c([N+](=O)[O-])cc1OC ZINC000015188648 522011188 /nfs/dbraw/zinc/01/11/88/522011188.db2.gz WENPLLGDZYIPFV-DICXZTSXSA-N 0 0 479.558 5.233 50 30 JKEARN COc1cc(Br)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000006077102 522025145 /nfs/dbraw/zinc/02/51/45/522025145.db2.gz HOLXXBSSCUJNFT-SANMLTNESA-N 0 0 492.413 6.929 50 30 JKEARN COC(=O)c1ccc(COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000015911965 522045763 /nfs/dbraw/zinc/04/57/63/522045763.db2.gz DJALMUQCKHLOTG-XMMPIXPASA-N 0 0 490.943 5.216 50 30 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0 487.596 5.638 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccccc2)OCO4)cc(OC)c1OC ZINC000018200006 522920936 /nfs/dbraw/zinc/92/09/36/522920936.db2.gz ZZHQVLBAJRHKQV-SOKVYYICSA-N 0 0 485.536 5.399 50 30 JKEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000009546488 522921164 /nfs/dbraw/zinc/92/11/64/522921164.db2.gz VINMXYYPNAXLHL-HMILPKGGSA-N 0 0 495.579 5.786 50 30 JKEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000009546487 522922350 /nfs/dbraw/zinc/92/23/50/522922350.db2.gz VINMXYYPNAXLHL-WHLCRQNOSA-N 0 0 495.579 5.786 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Br)cc2)ccc1O ZINC000033321094 522922823 /nfs/dbraw/zinc/92/28/23/522922823.db2.gz CVLSGMCMOCCWJZ-OYHNWAKOSA-N 0 0 481.346 5.418 50 30 JKEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)cc1Br ZINC000009560063 522923793 /nfs/dbraw/zinc/92/37/93/522923793.db2.gz PMEUQDROPYJCKH-WFASDCNBSA-N 0 0 490.781 5.124 50 30 JKEARN COc1cc([C@@H]2Nc3c4ccccc4ccc3C3=C2CCCC3=O)cc(Br)c1OC(C)C ZINC000002104776 522928091 /nfs/dbraw/zinc/92/80/91/522928091.db2.gz SSXRRAYLJOFWHG-VWLOTQADSA-N 0 0 492.413 7.072 50 30 JKEARN COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000009434771 522928119 /nfs/dbraw/zinc/92/81/19/522928119.db2.gz ARRHSJMDRLVGSM-SANMLTNESA-N 0 0 470.525 5.226 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000018143532 522930901 /nfs/dbraw/zinc/93/09/01/522930901.db2.gz XZWLZKXIAWPSPH-JMQGSBJISA-N 0 0 472.541 5.398 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000000709547 522932972 /nfs/dbraw/zinc/93/29/72/522932972.db2.gz SXBAXNMJXXZIDI-MMTVBGGISA-N 0 0 454.526 5.600 50 30 JKEARN COc1cc([C@@H]2c3c(ccc4ccccc43)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000016393210 522933669 /nfs/dbraw/zinc/93/36/69/522933669.db2.gz NCILLRZRMPNWCF-OAQYLSRUSA-N 0 0 450.332 5.881 50 30 JKEARN COc1cc([C@H]2C(C(=O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000012416601 522954151 /nfs/dbraw/zinc/95/41/51/522954151.db2.gz IKKXREMGMGHVJC-DEOSSOPVSA-N 0 0 455.514 5.234 50 30 JKEARN COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1OCc1ccccc1 ZINC000000998482 522956135 /nfs/dbraw/zinc/95/61/35/522956135.db2.gz PNTOXXYTCJYURV-PMERELPUSA-N 0 0 496.607 6.437 50 30 JKEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)cc1Br ZINC000009560062 522958771 /nfs/dbraw/zinc/95/87/71/522958771.db2.gz PMEUQDROPYJCKH-IUODEOHRSA-N 0 0 490.781 5.124 50 30 JKEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc(OC)c1OC ZINC000013568683 522958813 /nfs/dbraw/zinc/95/88/13/522958813.db2.gz OACUZFPONIGWPH-FXAWDEMLSA-N 0 0 463.574 5.014 50 30 JKEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)cc1Br ZINC000009560064 522959024 /nfs/dbraw/zinc/95/90/24/522959024.db2.gz PMEUQDROPYJCKH-SWLSCSKDSA-N 0 0 490.781 5.124 50 30 JKEARN COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000009313218 522963157 /nfs/dbraw/zinc/96/31/57/522963157.db2.gz FKGDPRWAJKBPNN-JOCHJYFZSA-N 0 0 471.395 6.002 50 30 JKEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000015911945 522963298 /nfs/dbraw/zinc/96/32/98/522963298.db2.gz TZFOBZXWSOLMSN-XMMPIXPASA-N 0 0 462.933 5.438 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(Br)cc1O ZINC000000851460 522965210 /nfs/dbraw/zinc/96/52/10/522965210.db2.gz VEABXXDMAWGCAL-RUZDIDTESA-N 0 0 478.386 6.626 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C(C)C ZINC000009805296 522965786 /nfs/dbraw/zinc/96/57/86/522965786.db2.gz XIDNKCVGPXRICF-HHHXNRCGSA-N 0 0 470.569 6.114 50 30 JKEARN COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000012384452 522965928 /nfs/dbraw/zinc/96/59/28/522965928.db2.gz CLQYYVAZUPFFOC-HHHXNRCGSA-N 0 0 498.579 5.862 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(Cl)c1O ZINC000000720487 522965949 /nfs/dbraw/zinc/96/59/49/522965949.db2.gz ZPTAUJDATJAHKY-DLUDVSRJSA-N 0 0 481.379 6.687 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC ZINC000001408978 522965973 /nfs/dbraw/zinc/96/59/73/522965973.db2.gz CWADJXVPFHSVNS-DNOBIOAJSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cc([C@H]2c3c(ccc4ccccc43)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000016393207 522967876 /nfs/dbraw/zinc/96/78/76/522967876.db2.gz NCILLRZRMPNWCF-NRFANRHFSA-N 0 0 450.332 5.881 50 30 JKEARN COc1cc([C@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)ccc1OCc1ccccc1 ZINC000012349620 522971313 /nfs/dbraw/zinc/97/13/13/522971313.db2.gz FCRXGDWDARSNSH-NDEPHWFRSA-N 0 0 483.564 6.204 50 30 JKEARN CC[C@H](c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1Cc1ccccc1)N(C)C ZINC000009672624 522978081 /nfs/dbraw/zinc/97/80/81/522978081.db2.gz ZEXUGPROHFBCOV-QADUPLGGSA-N 0 0 489.689 5.312 50 30 JKEARN COc1cc2c(c(OC)c1)[C@@H](c1sccc1C)C1=C(C[C@H](c3ccc(OC)c(OC)c3)CC1=O)N2 ZINC000012349829 522992223 /nfs/dbraw/zinc/99/22/23/522992223.db2.gz RODIXRZKWDMMOT-SOKVYYICSA-N 0 0 491.609 6.049 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3cccc(Br)c3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000009128972 523023891 /nfs/dbraw/zinc/02/38/91/523023891.db2.gz IUZGADOAFUEBRB-FQEVSTJZSA-N 0 0 494.429 6.106 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018199906 523039994 /nfs/dbraw/zinc/03/99/94/523039994.db2.gz MSWVFGPDFHZQBV-LFPIHBKWSA-N 0 0 486.420 7.030 50 30 JKEARN COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018199986 523047732 /nfs/dbraw/zinc/04/77/32/523047732.db2.gz GYOSDWNUWCOOTD-OWJWWREXSA-N 0 0 462.527 5.632 50 30 JKEARN COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)[C@@]2(SC(C)=N)C1C(=O)CC(C)(C)CC1=O ZINC000009124271 523054905 /nfs/dbraw/zinc/05/49/05/523054905.db2.gz FCYHBHXMJSYNLP-VWLOTQADSA-N 0 0 454.592 5.364 50 30 JKEARN COc1ccc(-c2c(C#N)c3n(c2C(=O)c2ccccc2)CCc2cc(OC)c(OC)cc2-3)cc1OC ZINC000000624404 523076818 /nfs/dbraw/zinc/07/68/18/523076818.db2.gz CPWMMVNAIRFSIM-UHFFFAOYSA-N 0 0 494.547 5.515 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccc(F)c(Cl)c1 ZINC000019841163 523077124 /nfs/dbraw/zinc/07/71/24/523077124.db2.gz RAJZDAVZYYBWFF-UHFFFAOYSA-N 0 0 451.929 5.851 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)OC3CCCCC3)n2)cc1 ZINC000006157039 523084194 /nfs/dbraw/zinc/08/41/94/523084194.db2.gz FMWLTSOGNHOHMH-UHFFFAOYSA-N 0 0 493.028 6.917 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC[S@](=O)Cc3ccccc3)n2)cc1 ZINC000004643073 523086343 /nfs/dbraw/zinc/08/63/43/523086343.db2.gz ZBYZYRPOCGFPSE-UUWRZZSWSA-N 0 0 484.646 6.337 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)OC3CCCCC3)c2C#N)cc1 ZINC000008441168 523086368 /nfs/dbraw/zinc/08/63/68/523086368.db2.gz QVDPWKRVYSUTQR-UHFFFAOYSA-N 0 0 458.583 6.264 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCCCCC3)n2)cc1OC ZINC000016393240 523104359 /nfs/dbraw/zinc/10/43/59/523104359.db2.gz BEVMOGUIBAUKIG-UHFFFAOYSA-N 0 0 479.524 5.151 50 30 JKEARN COc1ccc(-c2nc(/N=C/c3cccc(OC)c3O)sc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001233487 523188038 /nfs/dbraw/zinc/18/80/38/523188038.db2.gz DFCKBRMZYKEDTQ-AFUMVMLFSA-N 0 0 461.499 5.859 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C2CCCCC2)cc1OC ZINC000008825176 523262827 /nfs/dbraw/zinc/26/28/27/523262827.db2.gz GWUFWJDXCZPCPD-UHFFFAOYSA-N 0 0 483.619 5.131 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)ccc21 ZINC000008779879 523277096 /nfs/dbraw/zinc/27/70/96/523277096.db2.gz GRUSXSPAVBLOMM-GDLZYMKVSA-N 0 0 496.651 6.904 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009375054 523278111 /nfs/dbraw/zinc/27/81/11/523278111.db2.gz CSWCKYACUTVVJM-NRFANRHFSA-N 0 0 478.372 5.395 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000009374324 523278869 /nfs/dbraw/zinc/27/88/69/523278869.db2.gz CNEOYMPWWVXTKA-HSZRJFAPSA-N 0 0 471.981 5.298 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009380364 523281000 /nfs/dbraw/zinc/28/10/00/523281000.db2.gz OLBLGDPLYKNPEZ-AREMUKBSSA-N 0 0 493.644 5.942 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1 ZINC000009477351 523281914 /nfs/dbraw/zinc/28/19/14/523281914.db2.gz FRLGSOBEEPNIFS-AREMUKBSSA-N 0 0 471.553 5.189 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 ZINC000009271874 523282254 /nfs/dbraw/zinc/28/22/54/523282254.db2.gz VYMMGQCEKJUHGU-XMMPIXPASA-N 0 0 477.582 5.250 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccccc1 ZINC000009379916 523283012 /nfs/dbraw/zinc/28/30/12/523283012.db2.gz XKAYQBIRGLIBFS-SANMLTNESA-N 0 0 471.553 5.189 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1 ZINC000009462720 523283425 /nfs/dbraw/zinc/28/34/25/523283425.db2.gz LNMJFKUBZRDNKJ-HHHXNRCGSA-N 0 0 485.580 5.497 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(Cl)cc4Cl)c3C)C2=O)c2ccccc21 ZINC000008993291 523304335 /nfs/dbraw/zinc/30/43/35/523304335.db2.gz MNCFSVFTVAUIEO-BRJLIKDPSA-N 0 0 478.375 7.472 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc([O-])c3C[NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000020647969 523305889 /nfs/dbraw/zinc/30/58/89/523305889.db2.gz OAMNMKOFZPJRSV-SACGZBECSA-N 0 0 460.574 5.470 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)c2cc(OC)ccc21 ZINC000020648381 523306102 /nfs/dbraw/zinc/30/61/02/523306102.db2.gz SGRIDURZBZHTAS-MZJWZYIUSA-N 0 0 468.553 5.624 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)c2cc(OC)ccc21 ZINC000009423032 523308479 /nfs/dbraw/zinc/30/84/79/523308479.db2.gz CXFGBLANSYTLMF-KBKYJPHKSA-N 0 0 477.919 6.658 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4ccccc4OC)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182560 523309513 /nfs/dbraw/zinc/30/95/13/523309513.db2.gz IEUKXYBCSJTBMZ-WKIKZPBSSA-N 0 0 455.510 5.874 50 30 JKEARN COc1ccc(-n2c(C)c(/C(C)=N\OCc3ccc(F)cc3)cc2-c2ccccc2)c(OC)c1 ZINC000035843502 523310896 /nfs/dbraw/zinc/31/08/96/523310896.db2.gz LVAHADSGHKNGFP-FSGOGVSDSA-N 0 0 458.533 6.550 50 30 JKEARN COc1ccc(-n2c(C)c(/C(C)=N\OCc3ccccc3C)cc2-c2cccc(OC)c2)cc1 ZINC000004145737 523312064 /nfs/dbraw/zinc/31/20/64/523312064.db2.gz IVOPFZJHPQDTNL-OFWBYEQRSA-N 0 0 454.570 6.719 50 30 JKEARN COc1ccc(-n2c3ccccc3nc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000003262352 523325123 /nfs/dbraw/zinc/32/51/23/523325123.db2.gz JKVARYFJQWNPRL-YZSQISJMSA-N 0 0 469.610 6.007 50 30 JKEARN COc1ccc(C(C)N=Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)cc1 ZINC000012343295 523360422 /nfs/dbraw/zinc/36/04/22/523360422.db2.gz HHGJLBLKALQRBC-STBIYBPSSA-N 0 0 473.374 6.418 50 30 JKEARN COc1ccc(/C=C/C(=O)c2c(C)nc3ccc(Br)cc3c2-c2ccccc2)cc1OC ZINC000005224870 523398499 /nfs/dbraw/zinc/39/84/99/523398499.db2.gz SMTNMKAGXARTRH-UKTHLTGXSA-N 0 0 488.381 6.886 50 30 biogenic JKEARN COc1ccc(/C=C2/S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1OC(=O)c1ccc(C)cc1 ZINC000033348798 523409891 /nfs/dbraw/zinc/40/98/91/523409891.db2.gz JJLOGBRKHFIZCY-HYARGMPZSA-N 0 0 478.957 5.768 50 30 JKEARN COc1ccc(/C=C2/N=C(SCC(=O)Nc3cccc(C#N)c3)N(c3cc(C)cc(C)c3)C2=O)cc1 ZINC000034898086 523412259 /nfs/dbraw/zinc/41/22/59/523412259.db2.gz PXVVQARISIYMBS-MFKUBSTISA-N 0 0 496.592 5.299 50 30 JKEARN COc1ccc(/C=C2\C(=O)c3c(cccc3Oc3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1OC ZINC000003133526 523415461 /nfs/dbraw/zinc/41/54/61/523415461.db2.gz CBYUBUNHRLJWMA-GFPOGIEWSA-N 0 0 482.963 7.561 50 30 JKEARN COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(Br)c3)C2=O)cc1Br ZINC000020115408 523415745 /nfs/dbraw/zinc/41/57/45/523415745.db2.gz YNRAEPXOLXNCOJ-KAVGSWPWSA-N 0 0 478.180 6.059 50 30 JKEARN CC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000009019785 523421034 /nfs/dbraw/zinc/42/10/34/523421034.db2.gz UTPGHJHEAGQVEP-DAMKXSJNSA-N 0 0 466.404 5.846 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 ZINC000009419815 523422342 /nfs/dbraw/zinc/42/23/42/523422342.db2.gz XPPKHENHNZRPEN-IMRQLAEWSA-N 0 0 463.489 6.649 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)cc1OC ZINC000000938713 523424507 /nfs/dbraw/zinc/42/45/07/523424507.db2.gz NBSJEUCVIKCYDT-FMCGGJTJSA-N 0 0 467.315 5.662 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)cc1OC ZINC000011868573 523424837 /nfs/dbraw/zinc/42/48/37/523424837.db2.gz DPYZIYFRKKTBMS-KSEXSDGBSA-N 0 0 457.309 6.206 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)cc1OC ZINC000009346025 523425693 /nfs/dbraw/zinc/42/56/93/523425693.db2.gz PJZGUNOIVQJVJB-UUYOSTAYSA-N 0 0 481.298 5.302 50 30 JKEARN COc1ccc(CN=NP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1Br ZINC000015162270 523442852 /nfs/dbraw/zinc/44/28/52/523442852.db2.gz PKLTYZPZQMMMHV-BUVRLJJBSA-N 0 0 489.306 6.264 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)cc1OC ZINC000016751622 523445779 /nfs/dbraw/zinc/44/57/79/523445779.db2.gz PADJSPIRSFCGLM-JFLMPSFJSA-N 0 0 476.533 5.665 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)cc1OC ZINC000009034221 523446275 /nfs/dbraw/zinc/44/62/75/523446275.db2.gz LDWLVJPNYKDZGZ-LGJNPRDNSA-N 0 0 453.329 6.067 50 30 JKEARN COc1ccc(/C=N/Nc2ncc(-c3cc4cc(Br)ccc4oc3=O)s2)cc1 ZINC000009425617 523450374 /nfs/dbraw/zinc/45/03/74/523450374.db2.gz CQZIJPLXISIZPE-AUEPDCJTSA-N 0 0 456.321 5.134 50 30 JKEARN COc1ccc(/C=N/OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC ZINC000009137020 523452301 /nfs/dbraw/zinc/45/23/01/523452301.db2.gz OPJXCYCVWRRFDQ-OCSSWDANSA-N 0 0 481.508 5.492 50 30 JKEARN COc1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1Br ZINC000003092562 523455528 /nfs/dbraw/zinc/45/55/28/523455528.db2.gz APMPWTFWRFBGGL-LQKURTRISA-N 0 0 457.327 7.007 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1Cn1cc(Br)cn1 ZINC000001061345 523456037 /nfs/dbraw/zinc/45/60/37/523456037.db2.gz MYMANDNWBODLJW-YSURURNPSA-N 0 0 455.381 5.265 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)cc1OC ZINC000015945579 523456319 /nfs/dbraw/zinc/45/63/19/523456319.db2.gz GJAFDNHSYLPRTH-HJHSVFMCSA-N 0 0 476.642 6.919 50 30 JKEARN COc1ccc(/N=C2/S/C(=C/C(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000009892266 523466196 /nfs/dbraw/zinc/46/61/96/523466196.db2.gz BMBONKFOZOOQIU-UQSHPBPOSA-N 0 0 493.972 5.647 50 30 JKEARN COc1ccc(/N=C2/NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 ZINC000004106892 523466267 /nfs/dbraw/zinc/46/62/67/523466267.db2.gz YHAWSXUJPYSAFY-CVKSISIWSA-N 0 0 478.577 5.770 50 30 JKEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000018247144 523468598 /nfs/dbraw/zinc/46/85/98/523468598.db2.gz YSXJIJABLWSGCO-AOKXBXCXSA-N 0 0 479.989 5.509 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)cc1 ZINC000004108276 523470392 /nfs/dbraw/zinc/47/03/92/523470392.db2.gz OTOCBJLVWQINFN-NPGCFZLRSA-N 0 0 486.062 6.655 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1 ZINC000004109153 523470522 /nfs/dbraw/zinc/47/05/22/523470522.db2.gz UAIWEHIGVFHEIJ-QDJRPKQISA-N 0 0 461.568 5.580 50 30 JKEARN COc1ccc(Br)c(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)c1O ZINC000016348762 523479072 /nfs/dbraw/zinc/47/90/72/523479072.db2.gz CRMMTCNCRHOWRJ-WYMPLXKRSA-N 0 0 453.361 6.499 50 30 JKEARN COc1ccc(Br)cc1/C=C1\S/C(=N\c2ccccc2)N(C2CCCCC2)C1=O ZINC000033380152 523488795 /nfs/dbraw/zinc/48/87/95/523488795.db2.gz IOHOPVMYQMLXON-YVADOFBFSA-N 0 0 471.420 6.394 50 30 JKEARN COc1ccc(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1 ZINC000004118235 523489764 /nfs/dbraw/zinc/48/97/64/523489764.db2.gz KPNDPJFEJKBAPV-UKTHLTGXSA-N 0 0 451.316 5.881 50 30 JKEARN COc1ccc(Br)cc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc3ccccc3n21 ZINC000009496074 523506787 /nfs/dbraw/zinc/50/67/87/523506787.db2.gz SJJHSPRGUCHKEN-OAQYLSRUSA-N 0 0 452.352 5.466 50 30 JKEARN COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 ZINC000033424063 523542312 /nfs/dbraw/zinc/54/23/12/523542312.db2.gz FNQBHAYXQLQJLJ-LFIBNONCSA-N 0 0 459.343 6.207 50 30 JKEARN COc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 ZINC000015837201 523545301 /nfs/dbraw/zinc/54/53/01/523545301.db2.gz FNQBHAYXQLQJLJ-WJDWOHSUSA-N 0 0 459.343 6.207 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Br)cc2)cc1 ZINC000032943266 523546877 /nfs/dbraw/zinc/54/68/77/523546877.db2.gz IJSMBZWJKPDIGB-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000016247215 523563587 /nfs/dbraw/zinc/56/35/87/523563587.db2.gz VFCJQLGBMXXXKI-BDYUSTAISA-N 0 0 499.563 5.032 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000009234216 523567599 /nfs/dbraw/zinc/56/75/99/523567599.db2.gz CJUVQONQFHGSOS-IBGZPJMESA-N 0 0 454.935 5.205 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009339449 523569096 /nfs/dbraw/zinc/56/90/96/523569096.db2.gz RGHMHCLORAXQGZ-JOCHJYFZSA-N 0 0 476.598 5.849 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009043995 523569855 /nfs/dbraw/zinc/56/98/55/523569855.db2.gz DOIWUPLHJZDLKL-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009471316 523569918 /nfs/dbraw/zinc/56/99/18/523569918.db2.gz NYOJRZMDBJEYKG-QHCPKHFHSA-N 0 0 476.960 5.824 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009066004 523570251 /nfs/dbraw/zinc/57/02/51/523570251.db2.gz NKZKNXDHACQPRX-JOCHJYFZSA-N 0 0 490.968 6.050 50 30 JKEARN COc1ccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[C@H](C(C)(C)C)CC3)cc1 ZINC000008425870 523588381 /nfs/dbraw/zinc/58/83/81/523588381.db2.gz ULYSMTOKUQVJHC-GOSISDBHSA-N 0 0 476.667 6.816 50 30 JKEARN COc1ccc(C(=O)CSc2nc3c(c(-c4ccc(OC)cc4)c2C#N)-c2ccccc2C3=O)cc1 ZINC000008411764 523589425 /nfs/dbraw/zinc/58/94/25/523589425.db2.gz QALRFYAJTLMUTI-UHFFFAOYSA-N 0 0 492.556 5.824 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(F)(F)F)cc2)Nc2cc(C)cc(C)c2)c1C ZINC000032973369 523634479 /nfs/dbraw/zinc/63/44/79/523634479.db2.gz TYFIRVKAMJCVLC-UHFFFAOYSA-N 0 0 485.554 5.596 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Cl)Nc2cc(C)ccc2C)c1C ZINC000032973237 523634826 /nfs/dbraw/zinc/63/48/26/523634826.db2.gz JBDILVPSXOYBPU-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(C(C)C)cc2)c1C ZINC000032973286 523634955 /nfs/dbraw/zinc/63/49/55/523634955.db2.gz JGARJWAKJZWVMR-UHFFFAOYSA-N 0 0 459.638 5.701 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(Cl)cc2C)c1C ZINC000032972063 523635993 /nfs/dbraw/zinc/63/59/93/523635993.db2.gz UHBLPKIDQQJCLE-UHFFFAOYSA-N 0 0 452.002 5.497 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000020561409 523662124 /nfs/dbraw/zinc/66/21/24/523662124.db2.gz QTXSMCZLZQMZSZ-GNOCETLISA-N 0 0 486.008 5.219 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1c(C)nn(-c2ccccc2)c1Cl ZINC000000974269 523664824 /nfs/dbraw/zinc/66/48/24/523664824.db2.gz MIOHDORLIAOWSR-MHALITNNSA-N 0 0 476.964 5.065 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000015304302 523665035 /nfs/dbraw/zinc/66/50/35/523665035.db2.gz VBSARBPPMGRIJZ-OTGIWPJISA-N 0 0 468.553 5.497 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000016383116 523666695 /nfs/dbraw/zinc/66/66/95/523666695.db2.gz XQGNXCNTKJGAAO-SIJSFFJVSA-N 0 0 492.399 5.092 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OCc2ccccc2)c(OC)c1 ZINC000012285196 523668414 /nfs/dbraw/zinc/66/84/14/523668414.db2.gz BNPLJGBQUAPUSS-IFCRBKQASA-N 0 0 498.579 5.505 50 30 JKEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000009264351 523678846 /nfs/dbraw/zinc/67/88/46/523678846.db2.gz YDYYGRJWJXUCFF-GDJIYFAZSA-N 0 0 480.520 6.096 50 30 JKEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1cc2cc3c(cc2nc1Cl)OCCO3 ZINC000009291598 523708970 /nfs/dbraw/zinc/70/89/70/523708970.db2.gz ORGSRQUWTDQHBD-AMVVHIIESA-N 0 0 496.958 5.649 50 30 JKEARN CCc1c(O[S@@](C)=O)ccc(C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)c1OC ZINC000004107575 523726781 /nfs/dbraw/zinc/72/67/81/523726781.db2.gz ZQQHIMHBIXFDBC-FLASPHMUSA-N 0 0 465.527 5.144 50 30 JKEARN CCc1c(O[S@@](C)=O)ccc(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)c1OC ZINC000004107577 523727381 /nfs/dbraw/zinc/72/73/81/523727381.db2.gz ZQQHIMHBIXFDBC-PVAZPRTOSA-N 0 0 465.527 5.144 50 30 JKEARN CN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(Br)cc2)C2=C1CCCC2=O ZINC000002998397 523738801 /nfs/dbraw/zinc/73/88/01/523738801.db2.gz CRMSIQYLLQFUJX-UHFFFAOYSA-N 0 0 492.413 6.071 50 30 JKEARN CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3cccc(F)c3)cc2)C2=C1CC(C)(C)CC2=O ZINC000016577886 523739025 /nfs/dbraw/zinc/73/90/25/523739025.db2.gz NWWLXHOWJOKFMK-UHFFFAOYSA-N 0 0 487.615 6.720 50 30 JKEARN CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)Nc2ccccc2)C2=C1CCCC2=O ZINC000000665776 523739041 /nfs/dbraw/zinc/73/90/41/523739041.db2.gz XMSNSPMSYFLTFD-UHFFFAOYSA-N 0 0 490.987 5.401 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Br)ccc2OC)C3=O)cc1 ZINC000009157992 523773452 /nfs/dbraw/zinc/77/34/52/523773452.db2.gz JJUCJFOWEXWWJA-UUYOSTAYSA-N 0 0 481.298 5.302 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1OC ZINC000009422857 523774923 /nfs/dbraw/zinc/77/49/23/523774923.db2.gz VGHLIEPBMFYEPE-AFUMVMLFSA-N 0 0 469.493 5.339 50 30 JKEARN COc1ccc(C(=O)[C@H](OC(=O)c2ccc(Oc3ccc(C#N)c(C#N)c3)cc2)c2ccccc2)cc1 ZINC000027521235 523777753 /nfs/dbraw/zinc/77/77/53/523777753.db2.gz ANGMNFBEUXXTFU-GDLZYMKVSA-N 0 0 488.499 6.012 50 30 JKEARN COc1ccc(C(=O)[C@H]2[C@@H](c3ccc(SC)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000035366095 523779521 /nfs/dbraw/zinc/77/95/21/523779521.db2.gz NZRADQQRTGLGJU-GTNKKZTPSA-N 0 0 477.589 5.827 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000016213118 523791426 /nfs/dbraw/zinc/79/14/26/523791426.db2.gz PYWJNVYGHMMTPB-DEOSSOPVSA-N 0 0 477.944 5.144 50 30 JKEARN COc1ccc(C(C)=O)cc1CO/N=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 ZINC000012339808 523792550 /nfs/dbraw/zinc/79/25/50/523792550.db2.gz VKLUUZHJAYLLAE-KNBZMSCYSA-N 0 0 485.380 6.746 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000009272675 523794913 /nfs/dbraw/zinc/79/49/13/523794913.db2.gz DIWLYONXPYSKIP-VWLOTQADSA-N 0 0 491.971 5.452 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009506909 523795086 /nfs/dbraw/zinc/79/50/86/523795086.db2.gz CHKOLRWKFHWOJI-RUZDIDTESA-N 0 0 491.971 5.452 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000009272674 523795307 /nfs/dbraw/zinc/79/53/07/523795307.db2.gz DIWLYONXPYSKIP-RUZDIDTESA-N 0 0 491.971 5.452 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009461037 523795527 /nfs/dbraw/zinc/79/55/27/523795527.db2.gz ADQWXBYILRCYFF-NDEPHWFRSA-N 0 0 499.607 5.922 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21 ZINC000009018946 523827421 /nfs/dbraw/zinc/82/74/21/523827421.db2.gz KNMYEPDERWVHHX-QPPCPWFDSA-N 0 0 498.966 5.282 50 30 JKEARN CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](CC)C4)c3ccccc3n2)cc1 ZINC000002084425 523852780 /nfs/dbraw/zinc/85/27/80/523852780.db2.gz OPFIEZLJHBVNLN-LJQANCHMSA-N 0 0 465.622 7.165 50 30 JKEARN COc1ccc(C2=C(/C=C\C(=O)c3cccs3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000033574008 523869720 /nfs/dbraw/zinc/86/97/20/523869720.db2.gz HNVSPJCUZRAHAY-PDHIBOTASA-N 0 0 494.612 7.448 50 30 JKEARN CC[C@H](C)CN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000033761355 523871339 /nfs/dbraw/zinc/87/13/39/523871339.db2.gz UHGPIZDHHDCABW-NRFANRHFSA-N 0 0 488.657 6.037 50 30 JKEARN CCc1ccc(/N=C2/S/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)N2C)cc1 ZINC000009305498 523874900 /nfs/dbraw/zinc/87/49/00/523874900.db2.gz YVGXNSQZAWMGDZ-RFZUPXKPSA-N 0 0 450.648 6.783 50 30 JKEARN CCc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Cl)c(OCc4ccccc4)c(Cl)c3)S2)cc1 ZINC000033432426 523875145 /nfs/dbraw/zinc/87/51/45/523875145.db2.gz VUYMPKQEYVWNRR-HYARGMPZSA-N 0 0 483.420 7.026 50 30 JKEARN CCc1ccc(/N=C2/NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 ZINC000009264552 523875706 /nfs/dbraw/zinc/87/57/06/523875706.db2.gz QDKPNRBUPFORAV-JVWAILMASA-N 0 0 476.605 6.324 50 30 JKEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)c(C)c3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009775606 523882389 /nfs/dbraw/zinc/88/23/89/523882389.db2.gz YIEWTQPTKBBVEO-UHFFFAOYSA-N 0 0 483.652 7.202 50 30 JKEARN COCCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000009720406 523931627 /nfs/dbraw/zinc/93/16/27/523931627.db2.gz QKTWMFYAMFOUMS-HSZRJFAPSA-N 0 0 470.038 5.477 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009215692 523945175 /nfs/dbraw/zinc/94/51/75/523945175.db2.gz WKCWTMOOKVZZRF-PCKLGSBKSA-N 0 0 495.551 5.176 50 30 JKEARN COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 ZINC000009846474 523946263 /nfs/dbraw/zinc/94/62/63/523946263.db2.gz IDKPJURAGJFTSA-WEBDSESRSA-N 0 0 487.625 5.515 50 30 JKEARN CO[C@H](c1ccc2c(c1)CN(C(=O)c1cccc(C#CC(C)(C)O)c1)CCO2)C1CCCCC1 ZINC000012194252 523957370 /nfs/dbraw/zinc/95/73/70/523957370.db2.gz YBHWAAHRVQGHMX-MHZLTWQESA-N 0 0 461.602 5.112 50 30 JKEARN CCc1ccc(N/N=C(/C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 ZINC000009075746 523962162 /nfs/dbraw/zinc/96/21/62/523962162.db2.gz QQGIHDHBPALRDW-IMRQLAEWSA-N 0 0 479.359 5.581 50 30 JKEARN CCc1ccc(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1 ZINC000003041222 523992832 /nfs/dbraw/zinc/99/28/32/523992832.db2.gz TYFAALJGZJJGFC-SLMZUGIISA-N 0 0 466.969 5.279 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000035973805 524006600 /nfs/dbraw/zinc/00/66/00/524006600.db2.gz RYCXKTQRCATCCL-GTQUEGJOSA-N 0 0 484.423 6.697 50 30 JKEARN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000009380353 524006722 /nfs/dbraw/zinc/00/67/22/524006722.db2.gz USXPEFIPTBHOJD-KALPRAJFSA-N 0 0 468.940 5.274 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000035981151 524006864 /nfs/dbraw/zinc/00/68/64/524006864.db2.gz MHSHLKOFHPUNPT-CPTIDLKLSA-N 0 0 461.558 5.104 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccc(F)cc2)cc1 ZINC000027522375 524019800 /nfs/dbraw/zinc/01/98/00/524019800.db2.gz HZWLDPOVIAXOFW-WNMDNWPKSA-N 0 0 493.560 5.003 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccccc3OC)S/C2=N\c2ccccc2F)cc1 ZINC000009850581 524020529 /nfs/dbraw/zinc/02/05/29/524020529.db2.gz XXIGQDRYGXDRJP-SBGXGKRISA-N 0 0 493.560 5.003 50 30 JKEARN CN1N[C@H](c2ccc(Cl)cc2)/C(=N\OC(=O)c2ccc(C(C)(C)C)s2)SC1=S ZINC000012367418 524030708 /nfs/dbraw/zinc/03/07/08/524030708.db2.gz CMZBTTMTILBGTN-JZRFMTABSA-N 0 0 454.042 5.379 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2ccccc2)N(c2ccc(F)cc2)C1=O ZINC000004106163 524031816 /nfs/dbraw/zinc/03/18/16/524031816.db2.gz HWRQYWQDJVMBJO-KZKDCJJISA-N 0 0 467.978 6.658 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013704 524033795 /nfs/dbraw/zinc/03/37/95/524033795.db2.gz QFUWBHOZSNHTJE-RNWIMVQKSA-N 0 0 480.583 6.388 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009020002 524033884 /nfs/dbraw/zinc/03/38/84/524033884.db2.gz UVFANYTWTUNEEQ-HHHXNRCGSA-N 0 0 484.596 5.766 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009086191 524034167 /nfs/dbraw/zinc/03/41/67/524034167.db2.gz LYLMWCXHDIFVPV-AREMUKBSSA-N 0 0 470.569 5.518 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)CC2 ZINC000017861715 524034244 /nfs/dbraw/zinc/03/42/44/524034244.db2.gz TUGBZYMXBWQJFH-VFGJUVTHSA-N 0 0 496.651 6.423 50 30 JKEARN CCc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 ZINC000044858916 524034385 /nfs/dbraw/zinc/03/43/85/524034385.db2.gz HRLATXNLJQULIR-AREMUKBSSA-N 0 0 468.601 5.973 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000018061141 524034419 /nfs/dbraw/zinc/03/44/19/524034419.db2.gz YXBSGVOYAVDELP-YSMPRRRNSA-N 0 0 468.578 6.001 50 30 JKEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1ncnc2sc(-c3ccccc3)cc21 ZINC000018068444 524034469 /nfs/dbraw/zinc/03/44/69/524034469.db2.gz UGKISUKKNNIVBL-QRVIBDJDSA-N 0 0 457.624 6.331 50 30 JKEARN CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000000729479 524040828 /nfs/dbraw/zinc/04/08/28/524040828.db2.gz HHLNXRDAXAVAFQ-OLILMLBXSA-N 0 0 484.596 6.254 50 30 JKEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)cc1 ZINC000009483157 524051483 /nfs/dbraw/zinc/05/14/83/524051483.db2.gz XBLCOFWIHFFTTL-SSEXGKCCSA-N 0 0 495.623 5.628 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006197639 524052037 /nfs/dbraw/zinc/05/20/37/524052037.db2.gz WQWITAFJIDRQQV-SANMLTNESA-N 0 0 459.586 5.475 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013701 524052078 /nfs/dbraw/zinc/05/20/78/524052078.db2.gz QFUWBHOZSNHTJE-IADCTJSHSA-N 0 0 480.583 6.388 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009019768 524052316 /nfs/dbraw/zinc/05/23/16/524052316.db2.gz UVFANYTWTUNEEQ-MHZLTWQESA-N 0 0 484.596 5.766 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009358876 524052627 /nfs/dbraw/zinc/05/26/27/524052627.db2.gz YQPZTSFHTWOWBN-MHZLTWQESA-N 0 0 484.596 5.766 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009425059 524052776 /nfs/dbraw/zinc/05/27/76/524052776.db2.gz UODSKSSZYPDBHY-PPHZAIPVSA-N 0 0 467.565 5.393 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 ZINC000009354097 524052856 /nfs/dbraw/zinc/05/28/56/524052856.db2.gz SKNLQBZSCNXVPH-DWXRJYCRSA-N 0 0 453.538 5.351 50 30 JKEARN Cc1ccc2sc(-c3ccc(/N=C/c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3)nc2c1 ZINC000003085090 524099028 /nfs/dbraw/zinc/09/90/28/524099028.db2.gz UEDQIHAIFZPHCR-CCVNUDIWSA-N 0 0 463.389 8.589 50 30 JKEARN Cc1ccc2occ([C@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1 ZINC000016426396 524099214 /nfs/dbraw/zinc/09/92/14/524099214.db2.gz DZDNNJMLGREJLW-KWMCUTETSA-N 0 0 482.605 6.759 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000012416345 524107636 /nfs/dbraw/zinc/10/76/36/524107636.db2.gz KCWKOCBFUFAVRI-HFJWLAOPSA-N 0 0 488.584 5.896 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850408 524108664 /nfs/dbraw/zinc/10/86/64/524108664.db2.gz UEESVMVBNSITES-HSZRJFAPSA-N 0 0 462.594 5.984 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@@H](c2ccccc2Cl)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850405 524109062 /nfs/dbraw/zinc/10/90/62/524109062.db2.gz QOZDWHGOJALSCH-QHCPKHFHSA-N 0 0 479.049 6.499 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@H](c2cccc(Cl)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850414 524109144 /nfs/dbraw/zinc/10/91/44/524109144.db2.gz GDDXZWSQZSWSJY-HSZRJFAPSA-N 0 0 479.049 6.499 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850623 524109156 /nfs/dbraw/zinc/10/91/56/524109156.db2.gz ZTUDCPITOKGTOO-QHCPKHFHSA-N 0 0 489.601 5.754 50 30 JKEARN COc1ccc(CO/N=C(/C)c2cc(-c3ccc(F)cc3)n(-c3cccc(OC)c3)c2C)cc1 ZINC000035843484 524109388 /nfs/dbraw/zinc/10/93/88/524109388.db2.gz MHVZXOFEYBCZGN-FSGOGVSDSA-N 0 0 458.533 6.550 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(C)cc4)C3)[C@H]2c2cccs2)cc1 ZINC000016426340 524109577 /nfs/dbraw/zinc/10/95/77/524109577.db2.gz HLLCHJSCALCDHH-MNNSJKJDSA-N 0 0 499.632 6.170 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000009065143 524109569 /nfs/dbraw/zinc/10/95/69/524109569.db2.gz VONNEBMXULZZCQ-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000001201232 524109826 /nfs/dbraw/zinc/10/98/26/524109826.db2.gz MJOXXALMDIVQFV-PWUYWRBVSA-N 0 0 479.576 5.800 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(C)c(Br)c2)cc1 ZINC000016393172 524110291 /nfs/dbraw/zinc/11/02/91/524110291.db2.gz VGNRFNDNYRXSRC-DEOSSOPVSA-N 0 0 496.401 5.477 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(F)cc4)C3)[C@H]2c2ccncc2)cc1 ZINC000020375262 524110492 /nfs/dbraw/zinc/11/04/92/524110492.db2.gz MVDBHVWUORGHKF-DFHRPNOPSA-N 0 0 498.554 5.334 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2ccc(C)o2)cc1 ZINC000008926926 524110629 /nfs/dbraw/zinc/11/06/29/524110629.db2.gz OLCKBVIUMJUNFE-WINIVTDRSA-N 0 0 489.593 5.763 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009233953 524112466 /nfs/dbraw/zinc/11/24/66/524112466.db2.gz ZDLXRFSJYQGYBC-HXUWFJFHSA-N 0 0 462.552 5.458 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009334038 524112910 /nfs/dbraw/zinc/11/29/10/524112910.db2.gz NRRQQQSWZWFHQP-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)o2)c1 ZINC000009113499 524115039 /nfs/dbraw/zinc/11/50/39/524115039.db2.gz IYKBKGFCMOTUNY-UZTOHYMASA-N 0 0 461.558 5.444 50 30 JKEARN Cc1ccc(C)c(NC(=O)CSc2nc(C(F)(F)C(F)(F)C(F)(F)F)cc(C)c2C#N)c1 ZINC000035677946 524136713 /nfs/dbraw/zinc/13/67/13/524136713.db2.gz ZLQPRBXKKDIYOG-UHFFFAOYSA-N 0 0 479.421 5.899 50 30 JKEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)c1 ZINC000009456804 524156920 /nfs/dbraw/zinc/15/69/20/524156920.db2.gz GIESGPHRUJTXLC-IPPBACCNSA-N 0 0 468.948 5.571 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000085944167 524170878 /nfs/dbraw/zinc/17/08/78/524170878.db2.gz FTAZUSOOMASJJH-DWACAAAGSA-N 0 0 471.597 5.933 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000000707972 524172013 /nfs/dbraw/zinc/17/20/13/524172013.db2.gz DNUKFLKWOCQEEK-ZBLYBZFDSA-N 0 0 457.570 5.543 50 30 JKEARN COc1cccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)c1 ZINC000001283746 524173321 /nfs/dbraw/zinc/17/33/21/524173321.db2.gz YBDULHLGUGEBBP-NRFANRHFSA-N 0 0 452.967 5.254 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)c1 ZINC000001077517 524173630 /nfs/dbraw/zinc/17/36/30/524173630.db2.gz YXGVIBVJLRLCIB-WXTAPIANSA-N 0 0 464.487 6.694 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000016736608 524173676 /nfs/dbraw/zinc/17/36/76/524173676.db2.gz BESAIIZVOOOXJN-QFIPXVFZSA-N 0 0 471.538 5.100 50 30 JKEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5C)CC4)o3)o2)c1 ZINC000039404139 524182590 /nfs/dbraw/zinc/18/25/90/524182590.db2.gz CHVDHEBNXQYYOS-UHFFFAOYSA-N 0 0 496.567 5.273 50 30 JKEARN COc1cccc([C@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c1 ZINC000035489173 524188620 /nfs/dbraw/zinc/18/86/20/524188620.db2.gz ZTNSWQZMWRWBBY-SOHPDCFESA-N 0 0 489.619 6.008 50 30 JKEARN Cc1cc(C(OC(=O)c2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)c(C)n1-c1ccccc1 ZINC000003193480 524209037 /nfs/dbraw/zinc/20/90/37/524209037.db2.gz BVIJGTGLLSDVSE-UHFFFAOYSA-N 0 0 459.361 6.410 50 30 JKEARN Cc1cc(C)c(/N=C2\[C@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2ccccc2Cl)c(C)c1 ZINC000015861774 524213773 /nfs/dbraw/zinc/21/37/73/524213773.db2.gz MAEVTEJGYXYWIL-DJDJECJDSA-N 0 0 494.148 7.948 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cccc(C)c3)[C@H](C)C2)cc1 ZINC000015786613 524226055 /nfs/dbraw/zinc/22/60/55/524226055.db2.gz KEZGRSNNGAQDBN-JOCHJYFZSA-N 0 0 456.590 5.180 50 30 JKEARN Cc1cccc(C)c1-n1c(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000012764848 524243494 /nfs/dbraw/zinc/24/34/94/524243494.db2.gz YZMKHOARBWABKV-NRFANRHFSA-N 0 0 482.609 5.430 50 30 JKEARN C[C@H](CCc1ccccc1)NC(=O)c1ccc(NN=C2C(=O)Nc3c2cc(Cl)cc3Cl)cc1 ZINC000023335944 524245186 /nfs/dbraw/zinc/24/51/86/524245186.db2.gz MXGLODNOZOFBOM-OAHLLOKOSA-N 0 0 481.383 5.513 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccccc1 ZINC000003670696 524245666 /nfs/dbraw/zinc/24/56/66/524245666.db2.gz FTTHLQAMCFLSNO-SDOFRJHVSA-N 0 0 468.553 7.511 50 30 JKEARN Cc1cccc(C)c1NC1=NC(=S)N(c2ccccc2Cl)C12CCC(C(C)(C)C)CC2 ZINC000027471938 524245849 /nfs/dbraw/zinc/24/58/49/524245849.db2.gz NNKHEGCPUFLNRX-UHFFFAOYSA-N 0 0 454.083 7.357 50 30 JKEARN COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)c2ccc(C)cc2)c1C#N ZINC000002274929 524266281 /nfs/dbraw/zinc/26/62/81/524266281.db2.gz JPVOCJISMXOYOV-UHFFFAOYSA-N 0 0 450.563 6.579 50 30 JKEARN Cc1cc(C)c(CO/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c(C)c1 ZINC000003162333 524273617 /nfs/dbraw/zinc/27/36/17/524273617.db2.gz XAXCQDKKRIXPNL-KNBZMSCYSA-N 0 0 455.398 7.460 50 30 JKEARN Cc1ccc(CC(C#N)(Cc2ccc(C)cc2)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 ZINC000003300768 524279097 /nfs/dbraw/zinc/27/90/97/524279097.db2.gz PCVIMQCFGPUAPG-UHFFFAOYSA-N 0 0 477.460 7.981 50 30 JKEARN Cc1cccc(C)c1NC(=S)N/N=C1\C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21 ZINC000003041346 524298949 /nfs/dbraw/zinc/29/89/49/524298949.db2.gz FMVAJDRORILIMV-SLMZUGIISA-N 0 0 466.969 5.333 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009272603 524314546 /nfs/dbraw/zinc/31/45/46/524314546.db2.gz DFTBZGXRMHEFCM-XYOKQWHBSA-N 0 0 482.286 5.481 50 30 JKEARN COc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C1CCCCC1 ZINC000004108314 524329029 /nfs/dbraw/zinc/32/90/29/524329029.db2.gz ITRWLBCGDQHHSF-NPGCFZLRSA-N 0 0 486.062 6.655 50 30 JKEARN Cc1cc(C)cc(/N=C(\NC(=O)c2ccc(Br)cc2)N2CCN(c3ccccc3)CC2)c1 ZINC000015729082 524360566 /nfs/dbraw/zinc/36/05/66/524360566.db2.gz OFYNLGKCCUKBLT-UHFFFAOYSA-N 0 0 491.433 5.306 50 30 JKEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009334029 524385647 /nfs/dbraw/zinc/38/56/47/524385647.db2.gz TXBYZDKLEHPSQV-NRFANRHFSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccc(N2C(=O)CC[C@@]2(C#N)c2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000012420824 524388176 /nfs/dbraw/zinc/38/81/76/524388176.db2.gz YHMLEXMSOVCTMX-RUZDIDTESA-N 0 0 477.358 5.583 50 30 JKEARN COc1ccc(N2C(=O)C[C@H](SC(=NCCc3ccccc3)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000015660029 524391630 /nfs/dbraw/zinc/39/16/30/524391630.db2.gz ZVZFIBNMLLOJAG-QHCPKHFHSA-N 0 0 494.016 5.234 50 30 JKEARN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=Nc3ccc(C)cc3)c3ccccc32)cc1 ZINC000012447524 524396202 /nfs/dbraw/zinc/39/62/02/524396202.db2.gz VGBMPRHWWXXRDV-OTDFFUQNSA-N 0 0 498.582 5.957 50 30 JKEARN COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(F)c3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000009775626 524400407 /nfs/dbraw/zinc/40/04/07/524400407.db2.gz XXPPDJDQLBXDIW-UHFFFAOYSA-N 0 0 473.588 6.725 50 30 JKEARN COc1ccc(N2C(=S)N=C(NCCOC(=O)Nc3ccc(Cl)cc3)C23CCCCC3)cc1 ZINC000004017212 524401224 /nfs/dbraw/zinc/40/12/24/524401224.db2.gz YAGPBHXHIFUGKT-UHFFFAOYSA-N 0 0 487.025 5.393 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(SCc3cccs3)s2)c1 ZINC000009054174 524410020 /nfs/dbraw/zinc/41/00/20/524410020.db2.gz BAZRQAUWZCCUKB-UHFFFAOYSA-N 0 0 460.675 5.548 50 30 JKEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNc3ccc(C)c(Cl)c3)S2(=O)=O)c1 ZINC000020132791 524411022 /nfs/dbraw/zinc/41/10/22/524411022.db2.gz IUXJRYRZXHTBGU-OEAKJJBVSA-N 0 0 452.963 5.443 50 30 JKEARN COc1ccc(N2CCN(C/C(=N/OC(=O)c3cccc(C(F)(F)F)c3)c3ccccc3)CC2)cc1 ZINC000032914615 524420621 /nfs/dbraw/zinc/42/06/21/524420621.db2.gz PHMACSOTHOSEQO-GDWJVWIDSA-N 0 0 497.517 5.097 50 30 JKEARN Cc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1 ZINC000021722190 524427892 /nfs/dbraw/zinc/42/78/92/524427892.db2.gz BKLIAKCYINTHFO-SANMLTNESA-N 0 0 455.558 6.745 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)cc2)c1 ZINC000013551931 524447208 /nfs/dbraw/zinc/44/72/08/524447208.db2.gz FAEYISFCCVEAKW-SANMLTNESA-N 0 0 480.520 5.341 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccco3)cc2)c1 ZINC000013552973 524447831 /nfs/dbraw/zinc/44/78/31/524447831.db2.gz JAWVUFSBWPGMDM-VWLOTQADSA-N 0 0 469.493 5.539 50 30 JKEARN Cc1cccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)cc2)c1 ZINC000003000972 524447859 /nfs/dbraw/zinc/44/78/59/524447859.db2.gz IJMJVMSWHAZBCX-UHFFFAOYSA-N 0 0 470.609 6.974 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccs3)cc2)c1 ZINC000009461876 524447987 /nfs/dbraw/zinc/44/79/87/524447987.db2.gz FCBFCUUEFUSKCG-RUZDIDTESA-N 0 0 485.561 6.007 50 30 JKEARN Cc1cccc(CSc2nc3n(n2)[C@@H](c2cccc(Br)c2)C2C(=O)CCCC2=N3)c1 ZINC000020327933 524464802 /nfs/dbraw/zinc/46/48/02/524464802.db2.gz XZAAVSQCAWUINS-NRFANRHFSA-N 0 0 481.419 5.663 50 30 JKEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(OCc3ccccc3)c2)cc1 ZINC000016294117 524469800 /nfs/dbraw/zinc/46/98/00/524469800.db2.gz QOWOCFODGFPMGB-GDLZYMKVSA-N 0 0 494.591 5.881 50 30 JKEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000016294031 524470229 /nfs/dbraw/zinc/47/02/29/524470229.db2.gz BWLAQDIQFLRXMF-JOCHJYFZSA-N 0 0 467.363 5.064 50 30 JKEARN Cc1cccc(Cn2cc(/C=N/c3sccc3C(=O)Nc3ccccc3C)c3ccccc32)c1 ZINC000020408134 524492170 /nfs/dbraw/zinc/49/21/70/524492170.db2.gz ZBPYQAKOSGQFTI-OCSSWDANSA-N 0 0 463.606 7.371 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)N2CCN(c3cc(C)ccc3C)CC2)c1 ZINC000032946393 524528691 /nfs/dbraw/zinc/52/86/91/524528691.db2.gz ZXEJHNSEOQJCGV-UHFFFAOYSA-N 0 0 458.581 5.490 50 30 JKEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000002660810 524529912 /nfs/dbraw/zinc/52/99/12/524529912.db2.gz KHQYKGZHGYRWRA-UHFFFAOYSA-N 0 0 481.581 5.253 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(Cl)cc2)c1 ZINC000013286049 524531728 /nfs/dbraw/zinc/53/17/28/524531728.db2.gz CLJOKMFLWXDMLD-NPGCFZLRSA-N 0 0 464.015 6.827 50 30 JKEARN Cc1cccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3C)C3=C2CC(C)(C)CC3=O)c1 ZINC000009775664 524535131 /nfs/dbraw/zinc/53/51/31/524535131.db2.gz TYOQIQIHOADUNF-UHFFFAOYSA-N 0 0 453.626 7.194 50 30 JKEARN COc1ccccc1N1C(=O)CS/C1=N\N=C\c1ccccc1OC(=O)c1ccc(Cl)cc1 ZINC000008648115 524535341 /nfs/dbraw/zinc/53/53/41/524535341.db2.gz UBPZBVHZJUAETL-UQSUQEKASA-N 0 0 479.945 5.038 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3N=C3CCCC(=O)C3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009264152 524559094 /nfs/dbraw/zinc/55/90/94/524559094.db2.gz HZIKIONOPQEBRF-SANMLTNESA-N 0 0 473.960 6.561 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000015978598 524576815 /nfs/dbraw/zinc/57/68/15/524576815.db2.gz UWKOCCKCVRXQLY-UHFFFAOYSA-N 0 0 496.402 5.714 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)Nc2ccccc2)n1 ZINC000014671552 524577899 /nfs/dbraw/zinc/57/78/99/524577899.db2.gz UUGPLXQCGDTUNM-UHFFFAOYSA-N 0 0 461.957 5.060 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccc(Cl)cc2)n1 ZINC000015979208 524578208 /nfs/dbraw/zinc/57/82/08/524578208.db2.gz JTTYDMNYKUQWAL-UHFFFAOYSA-N 0 0 461.957 5.060 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Oc3ccccc3)c2)n1 ZINC000009861222 524581322 /nfs/dbraw/zinc/58/13/22/524581322.db2.gz XPJMTIFUEVSCJO-MUUNZHRXSA-N 0 0 493.607 6.425 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2ccsc2)n1 ZINC000001078682 524583542 /nfs/dbraw/zinc/58/35/42/524583542.db2.gz YUKKGPMZXVCBGI-GAJHUEQPSA-N 0 0 461.612 5.513 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br ZINC000006137179 524584627 /nfs/dbraw/zinc/58/46/27/524584627.db2.gz YQXOYVWECIUQKK-HSZRJFAPSA-N 0 0 495.417 5.700 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 ZINC000000676389 524585585 /nfs/dbraw/zinc/58/55/85/524585585.db2.gz DJIDRBHPISXNBJ-HSZRJFAPSA-N 0 0 495.417 5.700 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000006015356 524587009 /nfs/dbraw/zinc/58/70/09/524587009.db2.gz OAQMZXQKFVQYEF-QFIPXVFZSA-N 0 0 457.357 5.609 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000006137228 524587716 /nfs/dbraw/zinc/58/77/16/524587716.db2.gz KKBOVHZPRKJKIT-GDLZYMKVSA-N 0 0 494.591 5.881 50 30 JKEARN Cc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1C ZINC000021722629 524598062 /nfs/dbraw/zinc/59/80/62/524598062.db2.gz LVLKIOZXAUEHTR-MUUNZHRXSA-N 0 0 469.585 6.152 50 30 JKEARN Cc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c1C ZINC000021722740 524598324 /nfs/dbraw/zinc/59/83/24/524598324.db2.gz KOJKTYUDIHORCE-HHHXNRCGSA-N 0 0 457.599 5.984 50 30 JKEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000008752647 524610857 /nfs/dbraw/zinc/61/08/57/524610857.db2.gz ZRTLPJSEEPRTJM-SBGXGKRISA-N 0 0 494.016 5.552 50 30 JKEARN COc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000021722252 524612557 /nfs/dbraw/zinc/61/25/57/524612557.db2.gz IICHHJZDTKWELU-VWLOTQADSA-N 0 0 473.598 6.605 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C\c3ccccc3)sc3c2CC[C@H](C(C)(C)C)C3)c(OC)c1 ZINC000015946120 524620003 /nfs/dbraw/zinc/62/00/03/524620003.db2.gz PSRRWSQVBLCMAB-FBZXEHFWSA-N 0 0 476.642 6.919 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C\c3ccccc3)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1 ZINC000015946118 524620842 /nfs/dbraw/zinc/62/08/42/524620842.db2.gz PSRRWSQVBLCMAB-KIOJSIHTSA-N 0 0 476.642 6.919 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2cccc([N+](=O)[O-])c2)C[C@@H](C(C)(C)C)CC3)cc1 ZINC000015946439 524621997 /nfs/dbraw/zinc/62/19/97/524621997.db2.gz OVFGHGVVUYDXFH-CTOFZRSPSA-N 0 0 491.613 6.819 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2cccc(F)c2)CCCCC3)c(OC)c1 ZINC000009907623 524622247 /nfs/dbraw/zinc/62/22/47/524622247.db2.gz JRDRVCTVTICPDX-JFLMPSFJSA-N 0 0 452.551 6.176 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2cccs2)C[C@@H](C(C)(C)C)CC3)cc1 ZINC000009907644 524622372 /nfs/dbraw/zinc/62/23/72/524622372.db2.gz MIUZLZGLCCHBLE-WBILBPDKSA-N 0 0 452.645 6.972 50 30 JKEARN COc1ccccc1NC(=O)c1c(/N=C/c2ccc(OC)c(OC)c2OC)sc2c1CC[C@@H](C)C2 ZINC000009907688 524624206 /nfs/dbraw/zinc/62/42/06/524624206.db2.gz KLOGRBCNCQVVRH-NEZLHVBRSA-N 0 0 494.613 5.910 50 30 JKEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522371 524624220 /nfs/dbraw/zinc/62/42/20/524624220.db2.gz LRCFHCIOKZFKFI-WNMDNWPKSA-N 0 0 477.561 5.037 50 30 JKEARN Cc1ccc(COc2ccc(Br)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 ZINC000013940229 524628659 /nfs/dbraw/zinc/62/86/59/524628659.db2.gz NKDVSLSCSRUTSS-UHFFFAOYSA-N 0 0 493.397 6.465 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 ZINC000008869686 524646741 /nfs/dbraw/zinc/64/67/41/524646741.db2.gz ZATCPSIVKBURDZ-PNJMJVHGSA-N 0 0 461.562 5.337 50 30 JKEARN Cc1ccc(CSc2nc3ccc(/N=C/c4ccc(Br)cc4)cc3s2)c(C)c1 ZINC000003668967 524647386 /nfs/dbraw/zinc/64/73/86/524647386.db2.gz GVSUPVVVEJPOKS-DHRITJCHSA-N 0 0 467.457 7.719 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N3)cc1 ZINC000016346375 524648567 /nfs/dbraw/zinc/64/85/67/524648567.db2.gz NIEVUWQYSNGWTM-JOCHJYFZSA-N 0 0 472.614 5.001 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@H](c2ccc(Cl)cc2)C2C(=O)CCCC2=N3)c(C)c1 ZINC000020134140 524650338 /nfs/dbraw/zinc/65/03/38/524650338.db2.gz WBDHZMYFSAWUFU-JOCHJYFZSA-N 0 0 450.995 5.863 50 30 JKEARN Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Sc2ccccc2C#N)c1 ZINC000016382080 524662587 /nfs/dbraw/zinc/66/25/87/524662587.db2.gz LZRMTBUILBUTOE-UHFFFAOYSA-N 0 0 463.562 6.523 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2C)c1 ZINC000002542594 524666361 /nfs/dbraw/zinc/66/63/61/524666361.db2.gz CZBHIIAJXUCAOJ-AFUMVMLFSA-N 0 0 482.403 5.606 50 30 JKEARN Cc1cccc(NC(=S)N/N=C2\C(=O)N(Cc3ccccc3F)c3ccc(Br)cc32)c1 ZINC000003044065 524666792 /nfs/dbraw/zinc/66/67/92/524666792.db2.gz MJHYQKQMQXUEKM-MEFGMAGPSA-N 0 0 497.393 5.134 50 30 JKEARN COc1ccccc1OCCOc1c(Cl)cc(Cl)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000012285255 524677305 /nfs/dbraw/zinc/67/73/05/524677305.db2.gz BKVYXMUICJZOPY-VULFUBBASA-N 0 0 488.396 6.516 50 30 JKEARN Cc1ccc(Cl)cc1/N=C1\c2ccccc2N(CN2CCC(Cc3ccccc3)CC2)C1=O ZINC000016311777 524720898 /nfs/dbraw/zinc/72/08/98/524720898.db2.gz HGOXUXHBGJQPOI-KDJFERLWSA-N 0 0 458.005 6.028 50 30 JKEARN Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)S1 ZINC000009907470 524721508 /nfs/dbraw/zinc/72/15/08/524721508.db2.gz VGECJOPVCROGPG-VCHYOVAHSA-N 0 0 483.962 5.389 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)sc2C1 ZINC000008636909 524721709 /nfs/dbraw/zinc/72/17/09/524721709.db2.gz XCHWCSBFHRJXEI-OAHLLOKOSA-N 0 0 475.599 5.316 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3-c3ccccc3)sc2C1 ZINC000008636913 524721976 /nfs/dbraw/zinc/72/19/76/524721976.db2.gz NPZBODXOXJJBPL-OAHLLOKOSA-N 0 0 491.667 5.785 50 30 JKEARN Cc1ccc(Cl)cc1N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2ccc(F)cc2)CC1 ZINC000015782777 524731249 /nfs/dbraw/zinc/73/12/49/524731249.db2.gz RBFYNSJGUPYPDE-UHFFFAOYSA-N 0 0 480.971 5.085 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000001176065 524743105 /nfs/dbraw/zinc/74/31/05/524743105.db2.gz KURZEBOSNXGDAQ-HSZRJFAPSA-N 0 0 484.518 5.957 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000010013516 524743268 /nfs/dbraw/zinc/74/32/68/524743268.db2.gz NPCIEHZMDIKUAQ-PIIWDFAUSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000001204119 524744967 /nfs/dbraw/zinc/74/49/67/524744967.db2.gz IFRULVALOPGXBF-AVRWGWEMSA-N 0 0 465.977 5.662 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)C[C@H](c3ccco3)CC2=Nc2ccccc2N1C(=O)C1CCCCC1 ZINC000009264318 524746095 /nfs/dbraw/zinc/74/60/95/524746095.db2.gz VSUMGPHSHSDCAS-IIMAJNMQSA-N 0 0 496.607 6.769 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccco1 ZINC000009483299 524746327 /nfs/dbraw/zinc/74/63/27/524746327.db2.gz YABNKMPBDWIXRS-MUUNZHRXSA-N 0 0 485.584 5.221 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCC(=O)c3ccc(F)cc3)nn21 ZINC000020850173 524746405 /nfs/dbraw/zinc/74/64/05/524746405.db2.gz BLVUFWYWAKEFDL-HSZRJFAPSA-N 0 0 492.576 5.059 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)Nc1ccccc1 ZINC000021355831 524746585 /nfs/dbraw/zinc/74/65/85/524746585.db2.gz YAQVBHXIGJDILY-HHHXNRCGSA-N 0 0 467.569 6.544 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)NCc1ccco1 ZINC000021722161 524746783 /nfs/dbraw/zinc/74/67/83/524746783.db2.gz NWIUHMYNVUSSPK-AREMUKBSSA-N 0 0 471.557 5.814 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCCCC1 ZINC000009483310 524747319 /nfs/dbraw/zinc/74/73/19/524747319.db2.gz FBGOYAXOHWSOKK-MUUNZHRXSA-N 0 0 473.617 5.324 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000009008449 524747477 /nfs/dbraw/zinc/74/74/77/524747477.db2.gz OKGOUJRLVLCCCO-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC ZINC000013568642 524749906 /nfs/dbraw/zinc/74/99/06/524749906.db2.gz JJIQQWHXLJHAQO-CBZJRKILSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccccc1[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]2C1(C#N)C#N ZINC000016034255 524764657 /nfs/dbraw/zinc/76/46/57/524764657.db2.gz OZLHIOHWBXMVOC-JIMJEQGWSA-N 0 0 465.940 5.633 50 30 JKEARN COc1ccc(OC)c(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c1 ZINC000002222672 524799838 /nfs/dbraw/zinc/79/98/38/524799838.db2.gz ZZXPVLWNEFUQLG-KSEXSDGBSA-N 0 0 457.309 6.206 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000009186614 524801573 /nfs/dbraw/zinc/80/15/73/524801573.db2.gz TVDAMGVGORVIFT-QFIPXVFZSA-N 0 0 490.968 6.050 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000001202054 524801835 /nfs/dbraw/zinc/80/18/35/524801835.db2.gz SJZHCIHELLKMAI-HLADLETHSA-N 0 0 493.603 5.843 50 30 JKEARN COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCCC3)c1 ZINC000009907671 524801988 /nfs/dbraw/zinc/80/19/88/524801988.db2.gz PHBKOLDIAFJXAZ-JFLMPSFJSA-N 0 0 480.586 5.664 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000015836914 524803036 /nfs/dbraw/zinc/80/30/36/524803036.db2.gz LQJCHOLXGXNPDS-MMTVBGGISA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000020058110 524803122 /nfs/dbraw/zinc/80/31/22/524803122.db2.gz VBYYTFZTUAOOMF-HRFSGMKKSA-N 0 0 457.570 5.543 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000009186698 524804641 /nfs/dbraw/zinc/80/46/41/524804641.db2.gz OIMUOHURBUBXQP-NRFANRHFSA-N 0 0 460.486 5.227 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCCCC1 ZINC000009483308 524805519 /nfs/dbraw/zinc/80/55/19/524805519.db2.gz FBGOYAXOHWSOKK-NDEPHWFRSA-N 0 0 473.617 5.324 50 30 JKEARN COc1ccccc1[C@H]1C2=C(C[C@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)c1ccco1 ZINC000009264321 524805913 /nfs/dbraw/zinc/80/59/13/524805913.db2.gz CADYGYWEDFRXBC-JMQGSBJISA-N 0 0 480.520 6.096 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)cc1 ZINC000001155733 524805999 /nfs/dbraw/zinc/80/59/99/524805999.db2.gz GWNXJWUWKPZVMT-WINIVTDRSA-N 0 0 473.569 5.248 50 30 JKEARN COc1ccc(OC)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c1 ZINC000021356054 524860103 /nfs/dbraw/zinc/86/01/03/524860103.db2.gz APPBMHUXVOLPMG-RUZDIDTESA-N 0 0 475.570 5.978 50 30 JKEARN C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000020648339 524884392 /nfs/dbraw/zinc/88/43/92/524884392.db2.gz ZIQZLVSIQXOILV-NYSPCTSCSA-N 0 0 455.938 5.006 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009271472 524890305 /nfs/dbraw/zinc/89/03/05/524890305.db2.gz BNYZQUIYOWEIGD-JOCHJYFZSA-N 0 0 490.537 5.306 50 30 JKEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(Cl)c2)c1 ZINC000009547026 524890481 /nfs/dbraw/zinc/89/04/81/524890481.db2.gz UAUKBKCJISMCCU-NPMXOYFQSA-N 0 0 450.922 5.612 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)cc1 ZINC000002624545 524898227 /nfs/dbraw/zinc/89/82/27/524898227.db2.gz XLXIBSHCNFQONX-UHFFFAOYSA-N 0 0 489.000 5.387 50 30 JKEARN COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1 ZINC000000709549 524900448 /nfs/dbraw/zinc/90/04/48/524900448.db2.gz HHNXCEHQFRCPMZ-CRYYWNKWSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000001183906 524910444 /nfs/dbraw/zinc/91/04/44/524910444.db2.gz JUGMOJUSEPIIQE-QUGAMOGWSA-N 0 0 493.625 5.613 50 30 JKEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(Cl)c2)c1 ZINC000009547021 524913373 /nfs/dbraw/zinc/91/33/73/524913373.db2.gz UAUKBKCJISMCCU-IQMFZBJNSA-N 0 0 450.922 5.612 50 30 JKEARN Cc1ccc(N2C(=O)C(C)(C)[C@@H](N3CCSCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000015729242 524918725 /nfs/dbraw/zinc/91/87/25/524918725.db2.gz RFIBBZTWFKCECD-SXHXIUBKSA-N 0 0 451.680 5.153 50 30 JKEARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=Nc3ccc(O)cc3)c3ccccc32)cc1 ZINC000015133774 524926441 /nfs/dbraw/zinc/92/64/41/524926441.db2.gz PJEHYLWIUTWMAH-GDPNMCRISA-N 0 0 484.555 5.654 50 30 JKEARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=Nc4ccc(O)cc4)c4ccccc4C3c3ccccc32)cc1 ZINC000015133778 524929065 /nfs/dbraw/zinc/92/90/65/524929065.db2.gz PJEHYLWIUTWMAH-DJQZHZENSA-N 0 0 484.555 5.654 50 30 JKEARN Cc1ccc(N2C(=S)N=C(Nc3c(C)cccc3C)[C@@]2(C)Cc2ccccc2)cc1Br ZINC000004420654 524932927 /nfs/dbraw/zinc/93/29/27/524932927.db2.gz BEGFBXMCRDSWOC-AREMUKBSSA-N 0 0 492.486 6.800 50 30 JKEARN COc1ccc(OCCCOc2ccc(C=NNc3nc4ccccc4s3)cc2OC)cc1 ZINC000012467201 524948307 /nfs/dbraw/zinc/94/83/07/524948307.db2.gz DLLMCGOTDFURIN-YZSQISJMSA-N 0 0 463.559 5.607 50 30 JKEARN Cc1cccc2c1NC(=O)/C2=C1\S/C(=N\c2cccc(C)c2C)N(c2cccc(C)c2C)C1=O ZINC000002073690 524952519 /nfs/dbraw/zinc/95/25/19/524952519.db2.gz HQHSCMNNXRIHIV-WNIXFEBLSA-N 0 0 467.594 6.360 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009354372 524977395 /nfs/dbraw/zinc/97/73/95/524977395.db2.gz AWQFDPGLUZXWCE-UPCLLVRISA-N 0 0 459.929 5.442 50 30 JKEARN COc1ccc(Oc2cccc3c2C(=O)/C(=C/c2ccc(Cl)cc2)[C@@H]3c2ccccc2)cc1 ZINC000003133459 524994401 /nfs/dbraw/zinc/99/44/01/524994401.db2.gz NKNVKKVGVKNOII-NTWBUQQASA-N 0 0 452.937 7.553 50 30 JKEARN Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc2ccc(C)c(C)c2)cc1C ZINC000003165286 525018915 /nfs/dbraw/zinc/01/89/15/525018915.db2.gz QCACAKIQVPDVAD-UHFFFAOYSA-N 0 0 496.398 6.039 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)nc1 ZINC000027532751 525020816 /nfs/dbraw/zinc/02/08/16/525020816.db2.gz WIDUJQFKUNCNHT-JOCHJYFZSA-N 0 0 480.952 5.194 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)nc1 ZINC000004133468 525021012 /nfs/dbraw/zinc/02/10/12/525021012.db2.gz YHBLRLYVPYMZKQ-QFIPXVFZSA-N 0 0 480.952 5.194 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2c(F)cccc2Cl)nc1 ZINC000004075140 525021419 /nfs/dbraw/zinc/02/14/19/525021419.db2.gz NIDWLGOZZZXNNU-HSZRJFAPSA-N 0 0 453.945 5.425 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C1CCCCC1 ZINC000004108260 525041378 /nfs/dbraw/zinc/04/13/78/525041378.db2.gz RFZGMZIIXMZJTC-NPGCFZLRSA-N 0 0 470.063 6.955 50 30 JKEARN Cc1cc(NC(=NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2)c(Cl)c(C)c1O ZINC000015223354 525043808 /nfs/dbraw/zinc/04/38/08/525043808.db2.gz MARFBDHCKQKZSG-UHFFFAOYSA-N 0 0 493.810 5.673 50 30 JKEARN COc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1 ZINC000021722842 525049660 /nfs/dbraw/zinc/04/96/60/525049660.db2.gz PUXWOMLDHPXIIE-XMMPIXPASA-N 0 0 466.584 5.126 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1Cl ZINC000021722695 525059892 /nfs/dbraw/zinc/05/98/92/525059892.db2.gz YFUYJADRTDBNOV-AREMUKBSSA-N 0 0 461.949 5.860 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c(C)c1 ZINC000006195300 525076994 /nfs/dbraw/zinc/07/69/94/525076994.db2.gz XFCAPSOCQMEQGR-UHFFFAOYSA-N 0 0 484.024 7.288 50 30 JKEARN Cc1ccccc1C1C2=C(CC(C)(C)CC2=O)N(c2ccccc2F)C2=C1C(=O)CC(C)(C)C2 ZINC000009775659 525085082 /nfs/dbraw/zinc/08/50/82/525085082.db2.gz RYMYTYLHMDDCCP-UHFFFAOYSA-N 0 0 457.589 7.024 50 30 JKEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)C)cc2)C3=O)cc1 ZINC000009419751 525091986 /nfs/dbraw/zinc/09/19/86/525091986.db2.gz YKTBJBKIMDTHOG-OYKKKHCWSA-N 0 0 450.512 5.203 50 30 JKEARN COc1ccc(Sc2nc(-c3ccc(C)cc3)cc(-c3ccc(Cl)cc3Cl)c2C#N)cc1 ZINC000008733597 525114101 /nfs/dbraw/zinc/11/41/01/525114101.db2.gz YSFSALAOLPFRSS-UHFFFAOYSA-N 0 0 477.416 8.062 50 30 JKEARN C[C@@H](NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C12CC3CC(CC(C3)C1)C2 ZINC000006177457 525124242 /nfs/dbraw/zinc/12/42/42/525124242.db2.gz AOSQKJFJGWPJHN-KRGUIMPISA-N 0 0 499.602 6.452 50 30 JKEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)no1 ZINC000021722659 525145887 /nfs/dbraw/zinc/14/58/87/525145887.db2.gz ITKFVSKARJNSRS-XMMPIXPASA-N 0 0 462.575 5.300 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3N=C3C[C@@H](c4ccco4)CC(=O)C3[C@H]2c2ccccc2)cc1 ZINC000009264297 525150520 /nfs/dbraw/zinc/15/05/20/525150520.db2.gz JSDBJYDKJDDPFX-YKGWIAGDSA-N 0 0 489.575 7.194 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 ZINC000009264402 525151456 /nfs/dbraw/zinc/15/14/56/525151456.db2.gz TYOLAIMVNHOQOE-WHLCRQNOSA-N 0 0 479.536 6.787 50 30 JKEARN Cc1ccccc1COc1ccc2c(c1)/C(=N\NC(=S)Nc1ccc(F)c(Cl)c1)CC(C)(C)O2 ZINC000033096904 525174132 /nfs/dbraw/zinc/17/41/32/525174132.db2.gz XJDXPZBMSPDPIM-WMMMYUQOSA-N 0 0 498.023 6.618 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009597515 525185296 /nfs/dbraw/zinc/18/52/96/525185296.db2.gz XBWNWEXRFDBNQJ-QFIPXVFZSA-N 0 0 465.022 6.190 50 30 JKEARN C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)C1 ZINC000033324465 525214960 /nfs/dbraw/zinc/21/49/60/525214960.db2.gz ZJKSDNPQSWCRDW-HUUCEWRRSA-N 0 0 456.340 5.630 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013768 525216804 /nfs/dbraw/zinc/21/68/04/525216804.db2.gz AXFNPONGXZJABY-LYZGTLIUSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC ZINC000001129899 525217609 /nfs/dbraw/zinc/21/76/09/525217609.db2.gz IHFOVAJPOOAMHO-HFJWLAOPSA-N 0 0 477.557 5.144 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000009272094 525219036 /nfs/dbraw/zinc/21/90/36/525219036.db2.gz NGNWWKNVNQPZSH-JOCHJYFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 ZINC000002151416 525219067 /nfs/dbraw/zinc/21/90/67/525219067.db2.gz YLNNJXVDMDJDDZ-SANMLTNESA-N 0 0 499.010 6.321 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009358296 525221981 /nfs/dbraw/zinc/22/19/81/525221981.db2.gz UIWYIWDHYBSYAN-HSZRJFAPSA-N 0 0 463.917 5.136 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1 ZINC000009331839 525223594 /nfs/dbraw/zinc/22/35/94/525223594.db2.gz FGSJOUKKPPUKDK-OAQYLSRUSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c(OC)c1 ZINC000009272174 525223799 /nfs/dbraw/zinc/22/37/99/525223799.db2.gz PFOYHQRAXCLPTH-HSZRJFAPSA-N 0 0 463.917 5.449 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151399 525224506 /nfs/dbraw/zinc/22/45/06/525224506.db2.gz XPOKZKWWZPOBEG-SANMLTNESA-N 0 0 499.010 6.321 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1OC ZINC000009110839 525224986 /nfs/dbraw/zinc/22/49/86/525224986.db2.gz ZIEWIQKMVWSAOW-JOCHJYFZSA-N 0 0 494.341 5.249 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NC2CCCC2)cc1 ZINC000021722137 525226374 /nfs/dbraw/zinc/22/63/74/525226374.db2.gz HNYWVABVOOKMPJ-AREMUKBSSA-N 0 0 459.590 5.964 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cc(C)ccc4C)nn32)cc1 ZINC000020850595 525226481 /nfs/dbraw/zinc/22/64/81/525226481.db2.gz PYALUDHOUSJOFG-XMMPIXPASA-N 0 0 474.630 5.854 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c(OC)c1 ZINC000000682677 525226854 /nfs/dbraw/zinc/22/68/54/525226854.db2.gz MXZHEVNLJAZPSZ-MUUNZHRXSA-N 0 0 482.580 6.161 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4)nn32)cc1OC ZINC000065165031 525227180 /nfs/dbraw/zinc/22/71/80/525227180.db2.gz AUCHSPLJAFNSMH-HSZRJFAPSA-N 0 0 476.602 5.246 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009934366 525228317 /nfs/dbraw/zinc/22/83/17/525228317.db2.gz DSNXBFFWWZYSJQ-URAOTHONSA-N 0 0 498.579 5.633 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3nc4ccccc4n32)c(OC)c1 ZINC000010035358 525228438 /nfs/dbraw/zinc/22/84/38/525228438.db2.gz NSILPKYXIGVCAE-CBZJRKILSA-N 0 0 485.971 6.123 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(N(C)C)cc2)OCO4)cc1OC ZINC000012349917 525230155 /nfs/dbraw/zinc/23/01/55/525230155.db2.gz POEYYSJSIXTKSW-SLQAJWMNSA-N 0 0 498.579 5.457 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccncc2)cc1 ZINC000000853789 525230445 /nfs/dbraw/zinc/23/04/45/525230445.db2.gz PUARWPKLEFMKBM-NEKDWFFYSA-N 0 0 480.564 5.195 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 ZINC000000709609 525230830 /nfs/dbraw/zinc/23/08/30/525230830.db2.gz OJMWFVLFGLBCOF-CBZJRKILSA-N 0 0 472.541 5.398 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(Cl)cc2)OCO4)cc1OC ZINC000018199977 525231034 /nfs/dbraw/zinc/23/10/34/525231034.db2.gz QXUHITFRZLABJI-CBZJRKILSA-N 0 0 489.955 6.044 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccc(O)c2)cc1 ZINC000000861496 525231144 /nfs/dbraw/zinc/23/11/44/525231144.db2.gz AHOKIQATDMSUSH-CCLHPLFOSA-N 0 0 473.569 5.248 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000018165986 525231258 /nfs/dbraw/zinc/23/12/58/525231258.db2.gz ZFWMAKAEGRNHOO-HSZRJFAPSA-N 0 0 495.373 5.093 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000004074922 525231515 /nfs/dbraw/zinc/23/15/15/525231515.db2.gz BELILUAABDFFLU-KMRXNPHXSA-N 0 0 497.570 5.538 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000000861415 525231695 /nfs/dbraw/zinc/23/16/95/525231695.db2.gz LMYNVZKFTONLFH-FNZWTVRRSA-N 0 0 480.004 5.909 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(C)c2)cc1OC ZINC000006442974 525231755 /nfs/dbraw/zinc/23/17/55/525231755.db2.gz MJZRDBHSMXKXPL-RBISFHTESA-N 0 0 489.612 5.573 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3ccccc3OC)C2)cc1 ZINC000010035367 525233569 /nfs/dbraw/zinc/23/35/69/525233569.db2.gz RXFXFJYCOYHXQV-MYUZEXMDSA-N 0 0 451.526 5.469 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(Cl)cc2Cl)cc1C ZINC000044858931 525255248 /nfs/dbraw/zinc/25/52/48/525255248.db2.gz UIDHRKZUNGOXTO-HSZRJFAPSA-N 0 0 481.383 6.081 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2c(Cl)cccc2Cl)cc1C ZINC000044859330 525255322 /nfs/dbraw/zinc/25/53/22/525255322.db2.gz DLRAEVLOQDXHTI-QHCPKHFHSA-N 0 0 481.383 6.081 50 30 JKEARN Cc1ccccc1NC(=O)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12 ZINC000020418869 525265325 /nfs/dbraw/zinc/26/53/25/525265325.db2.gz CLFUFANJUAUJNW-OKCVXOCRSA-N 0 0 467.569 7.202 50 30 JKEARN COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1OCc1ccccc1 ZINC000015911971 525265764 /nfs/dbraw/zinc/26/57/64/525265764.db2.gz JGMUQCRCNJHJQF-DEOSSOPVSA-N 0 0 462.933 5.438 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009600970 525265881 /nfs/dbraw/zinc/26/58/81/525265881.db2.gz CSVPCYJRCVRJMK-QLXKLKPCSA-N 0 0 465.380 6.982 50 30 JKEARN Cc1ccccc1NC1=C(C(=O)c2cccs2)[C@H](c2ccccc2)N(c2ccccc2)C1=O ZINC000003624759 525265981 /nfs/dbraw/zinc/26/59/81/525265981.db2.gz JCNNPDLXLCBLCT-SANMLTNESA-N 0 0 450.563 6.394 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1OC ZINC000001077530 525268658 /nfs/dbraw/zinc/26/86/58/525268658.db2.gz HHDCFKXDXPHTSW-SOKVYYICSA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)cc1 ZINC000016953610 525278887 /nfs/dbraw/zinc/27/88/87/525278887.db2.gz GEWORYGYIOWQAM-FQEVSTJZSA-N 0 0 463.534 5.187 50 30 JKEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018197080 525280078 /nfs/dbraw/zinc/28/00/78/525280078.db2.gz UOMPQZZHXACFNH-SBUREZEXSA-N 0 0 469.566 5.194 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5cccc(C)c5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002198641 525280470 /nfs/dbraw/zinc/28/04/70/525280470.db2.gz GBWWWAHBAJWLJU-QHCPKHFHSA-N 0 0 496.567 5.284 50 30 JKEARN COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c32)cc1 ZINC000009159796 525281568 /nfs/dbraw/zinc/28/15/68/525281568.db2.gz BTBFHJDMTOVIAX-ZKSZTDLPSA-N 0 0 493.523 5.065 50 30 JKEARN Cc1cc(O)c(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c(C)c1Cl ZINC000003084809 525307307 /nfs/dbraw/zinc/30/73/07/525307307.db2.gz DNEYJTPENNYEOS-OPEKNORGSA-N 0 0 455.739 6.984 50 30 JKEARN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012878176 525313055 /nfs/dbraw/zinc/31/30/55/525313055.db2.gz QABLZIUPUILGKC-ONHSSIKRSA-N 0 0 494.676 5.137 50 30 JKEARN Cc1ccccc1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1 ZINC000002413867 525317378 /nfs/dbraw/zinc/31/73/78/525317378.db2.gz SQJTZLHGWBOXCL-HSZRJFAPSA-N 0 0 466.541 5.179 50 30 JKEARN Cc1cc([O-])c(C[NH+]2C[C@@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020648203 525319007 /nfs/dbraw/zinc/31/90/07/525319007.db2.gz CTESZPLXFKTHCM-KPNMMZSSSA-N 0 0 496.401 6.303 50 30 JKEARN CSC1=N/C(=N\c2ccc(C)cc2)C2(CCC(C(C)(C)C)CC2)N1c1ccc(Cl)cc1 ZINC000020805823 525342704 /nfs/dbraw/zinc/34/27/04/525342704.db2.gz BCMLNWPSVHEXMI-NFFVHWSESA-N 0 0 454.083 7.893 50 30 JKEARN CSC1=N/C(=N\c2cccc(C)c2)C2(CCCCC2)N1c1ccc(I)cc1 ZINC000012462708 525342794 /nfs/dbraw/zinc/34/27/94/525342794.db2.gz KBSLJHIVOXWBBR-GFMRDNFCSA-N 0 0 489.426 6.572 50 30 JKEARN CSC1=N/C(=N\c2c(C)cccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(NC(C)=O)cc1 ZINC000020805762 525343521 /nfs/dbraw/zinc/34/35/21/525343521.db2.gz QXKJWNXNZCLEEN-ZXPTYKNPSA-N 0 0 490.717 7.506 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000009273028 525370228 /nfs/dbraw/zinc/37/02/28/525370228.db2.gz MBLWBKDQDVGMOU-RUZDIDTESA-N 0 0 456.542 5.203 50 30 JKEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000010013616 525378414 /nfs/dbraw/zinc/37/84/14/525378414.db2.gz DPQYHQDHCGLYSE-RBTNQOKQSA-N 0 0 466.556 6.134 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000027532904 525384680 /nfs/dbraw/zinc/38/46/80/525384680.db2.gz NBLZWEAJLOXWSU-QHCPKHFHSA-N 0 0 473.598 5.548 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000010013565 525385513 /nfs/dbraw/zinc/38/55/13/525385513.db2.gz ZVMOJCJCHWXKPN-DEOSSOPVSA-N 0 0 464.537 5.086 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 ZINC000009358642 525387845 /nfs/dbraw/zinc/38/78/45/525387845.db2.gz SAZDFAORPIRCBE-QHCPKHFHSA-N 0 0 462.933 5.198 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000000848017 525387897 /nfs/dbraw/zinc/38/78/97/525387897.db2.gz NFXOEKCCTFJGGL-RNAHPLFWSA-N 0 0 493.603 5.843 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009173398 525388791 /nfs/dbraw/zinc/38/87/91/525388791.db2.gz DDGZEDXMRBPVFN-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002151145 525389240 /nfs/dbraw/zinc/38/92/40/525389240.db2.gz WNTXAYQREUPPPP-AREMUKBSSA-N 0 0 478.592 5.995 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1OC ZINC000012363608 525394087 /nfs/dbraw/zinc/39/40/87/525394087.db2.gz MNMZCTGBKKZXQH-CLYVBNDRSA-N 0 0 458.514 5.217 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(C)c4)nn32)c(OC)c1 ZINC000020850358 525394353 /nfs/dbraw/zinc/39/43/53/525394353.db2.gz PBFKLKFFUSVNDK-DEOSSOPVSA-N 0 0 490.629 5.554 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccc(F)cc2)cc1 ZINC000021722131 525394422 /nfs/dbraw/zinc/39/44/22/525394422.db2.gz ZGRORVLSMKGCBA-MHZLTWQESA-N 0 0 485.559 6.683 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(Cl)c4)nn32)cc1 ZINC000009856545 525394669 /nfs/dbraw/zinc/39/46/69/525394669.db2.gz GESGKNIQSFIKAV-NRFANRHFSA-N 0 0 452.967 5.254 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2)cc1 ZINC000015826225 525394725 /nfs/dbraw/zinc/39/47/25/525394725.db2.gz QMRUPTFKNCMELK-MHZLTWQESA-N 0 0 467.569 6.544 50 30 JKEARN COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 ZINC000009554150 525394897 /nfs/dbraw/zinc/39/48/97/525394897.db2.gz XKWWJAXGRWBNNX-QNLPTKCRSA-N 0 0 490.603 6.905 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Oc3ccccc3)c2)cc1OC ZINC000009559953 525396216 /nfs/dbraw/zinc/39/62/16/525396216.db2.gz WGXJLNCYBRTXNW-OFNKIYASSA-N 0 0 469.537 5.500 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(C)=O)cc1OC ZINC000012363614 525396321 /nfs/dbraw/zinc/39/63/21/525396321.db2.gz MNMZCTGBKKZXQH-MYUZEXMDSA-N 0 0 458.514 5.217 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccncc2)cc1 ZINC000019761000 525397514 /nfs/dbraw/zinc/39/75/14/525397514.db2.gz ZNSRYKOOOBMWBH-ZBLYBZFDSA-N 0 0 472.585 5.328 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccncc2)cc1 ZINC000019760744 525397546 /nfs/dbraw/zinc/39/75/46/525397546.db2.gz QSIMVHYUETVKLU-GIGWZHCTSA-N 0 0 494.591 5.238 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000009514071 525397610 /nfs/dbraw/zinc/39/76/10/525397610.db2.gz GXEOHWSJAVCQQL-PIIWDFAUSA-N 0 0 456.517 5.755 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@H]3c2ccccc2Cl)cc1 ZINC000009358906 525398084 /nfs/dbraw/zinc/39/80/84/525398084.db2.gz KJGAVTXLTACVSS-GDJIYFAZSA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)cc2OC)cc1 ZINC000004132987 525398273 /nfs/dbraw/zinc/39/82/73/525398273.db2.gz TWVVTFDTUWOAMN-KWMCUTETSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)(C)C)cc2)cc1 ZINC000009273073 525398294 /nfs/dbraw/zinc/39/82/94/525398294.db2.gz LSKPQTZHCHDYGX-ONOMSOESSA-N 0 0 452.598 6.972 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2F)cc1OC ZINC000000648434 525398563 /nfs/dbraw/zinc/39/85/63/525398563.db2.gz GMOPBNLKAVNLQH-XHCCPWGMSA-N 0 0 493.575 5.404 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)cc2OC)cc1 ZINC000000808756 525398784 /nfs/dbraw/zinc/39/87/84/525398784.db2.gz NUGZFEXELJHCJC-LDLUVENISA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Cl)cc3Cl)C2)cc1OC ZINC000018198474 525399072 /nfs/dbraw/zinc/39/90/72/525399072.db2.gz NBNFLEJOXVJPJF-DMZKTXOQSA-N 0 0 471.344 5.018 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3ccccc3C)C2)cc1OC ZINC000009546517 525400006 /nfs/dbraw/zinc/40/00/06/525400006.db2.gz NXTNRTFJWFGPKK-WHLCRQNOSA-N 0 0 465.553 5.778 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(Cl)c3Cl)C2)cc1OC ZINC000018198047 525400094 /nfs/dbraw/zinc/40/00/94/525400094.db2.gz UPCKKDMSZJJUHV-MCMMXHMISA-N 0 0 471.344 5.018 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(C(C)C)cc3)C2)cc1 ZINC000010035280 525400333 /nfs/dbraw/zinc/40/03/33/525400333.db2.gz JALIULDIYICLPU-WZONZLPQSA-N 0 0 482.506 5.845 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2)cc1OC ZINC000028052561 525401077 /nfs/dbraw/zinc/40/10/77/525401077.db2.gz VGZPZNNPSLIQAH-WAIKUNEKSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000000709535 525431231 /nfs/dbraw/zinc/43/12/31/525431231.db2.gz HIHNQKOFUMHHPW-XRHLQHRESA-N 0 0 460.961 6.337 50 30 JKEARN Cc1cc(SCC(=O)Nc2ccc(I)cc2)n2c3ccccc3nc2c1C#N ZINC000025389734 525433332 /nfs/dbraw/zinc/43/33/32/525433332.db2.gz VFFJBTBTIGEUHU-UHFFFAOYSA-N 0 0 498.349 5.003 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5ccc(N(C)C)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009193081 525440759 /nfs/dbraw/zinc/44/07/59/525440759.db2.gz YDRBRRWVKYDJGY-HSZRJFAPSA-N 0 0 495.583 5.033 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCSc1ccccc1 ZINC000002877928 525445470 /nfs/dbraw/zinc/44/54/70/525445470.db2.gz QTKGWJOONALGRX-NRFANRHFSA-N 0 0 455.410 7.078 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CSCc1ccccc1 ZINC000002865497 525502327 /nfs/dbraw/zinc/50/23/27/525502327.db2.gz TUDTZPJHQYLXFA-OAQYLSRUSA-N 0 0 455.410 6.829 50 30 JKEARN Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)c3cn(CCC#N)c4ccccc34)cccc2c1=O ZINC000015043565 525508242 /nfs/dbraw/zinc/50/82/42/525508242.db2.gz NBFRVVYMGWDFRC-UHFFFAOYSA-N 0 0 490.515 5.677 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009359897 525515787 /nfs/dbraw/zinc/51/57/87/525515787.db2.gz RQIXNEJKCOSJME-NIYFSFCBSA-N 0 0 499.611 5.173 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009375218 525517119 /nfs/dbraw/zinc/51/71/19/525517119.db2.gz JXAAXQIFDARDGC-MYYSRTQBSA-N 0 0 494.374 6.095 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccccc3)ccc2O1 ZINC000009357555 525518609 /nfs/dbraw/zinc/51/86/09/525518609.db2.gz JZQVCGZPFZSDQL-QKFKETGDSA-N 0 0 486.524 5.542 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(O)c(C)c3)N(c3ccc(O)cc3)C1=O)S2 ZINC000004124817 525546540 /nfs/dbraw/zinc/54/65/40/525546540.db2.gz DFHLEAGZJHUTOW-SLJQUXCSSA-N 0 0 491.594 5.594 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C1=O)S2 ZINC000004092316 525546617 /nfs/dbraw/zinc/54/66/17/525546617.db2.gz LSZBKQLSLPCOGN-GZCDXWOBSA-N 0 0 487.650 6.220 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(CCc3ccccc3)C1=O)S2 ZINC000004092314 525546891 /nfs/dbraw/zinc/54/68/91/525546891.db2.gz UETWKANMKDTEAP-GZCDXWOBSA-N 0 0 487.650 6.220 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc4ncccc4c3)N(c3ccccc3)C1=O)S2 ZINC000013475611 525546965 /nfs/dbraw/zinc/54/69/65/525546965.db2.gz QMYRIXRTHZGRLF-NPGLLJSBSA-N 0 0 496.617 6.422 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(Cl)cc3)N(c3cccc(C)c3)C1=O)S2 ZINC000013286304 525547276 /nfs/dbraw/zinc/54/72/76/525547276.db2.gz RSCIEWODCOEAEI-SMTACHQSSA-N 0 0 494.041 6.836 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(c3ccc(F)cc3)C1=O)S2 ZINC000004106370 525547426 /nfs/dbraw/zinc/54/74/26/525547426.db2.gz ZRAPDXPZQMVBGG-ZGBNMBJQSA-N 0 0 491.613 6.443 50 30 JKEARN Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)cc1 ZINC000021722847 525562235 /nfs/dbraw/zinc/56/22/35/525562235.db2.gz GPEFZIXOLVXCRT-XMMPIXPASA-N 0 0 450.585 5.426 50 30 JKEARN Cc1cc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2nc1-c1ccccc1 ZINC000013574756 525587625 /nfs/dbraw/zinc/58/76/25/525587625.db2.gz PWPOZLMWSJLIEB-BUHFOSPRSA-N 0 0 495.629 7.064 50 30 JKEARN Cc1cc2c(cc1C)N[C@@H](c1cc3c(cc1Br)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000009311950 525591386 /nfs/dbraw/zinc/59/13/86/525591386.db2.gz CNCLHPPVLNHQET-QHCPKHFHSA-N 0 0 469.379 6.017 50 30 JKEARN Cc1cc2c(cc1C)N[C@@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@H](c3ccc(F)cc3)CC1=O)N2 ZINC000016426317 525592299 /nfs/dbraw/zinc/59/22/99/525592299.db2.gz ZSXYXCDBJSUIET-MYUZEXMDSA-N 0 0 457.505 6.330 50 30 JKEARN Cc1cc2c(cc1C)N[C@H](c1ccccc1[N+](=O)[O-])C1=C(C[C@H](c3ccc(F)cc3)CC1=O)N2 ZINC000016426320 525593293 /nfs/dbraw/zinc/59/32/93/525593293.db2.gz ZSXYXCDBJSUIET-XRHLQHRESA-N 0 0 457.505 6.330 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[NH+](CC(C)C)CC(C)C)C1=O)cn2C ZINC000020646714 525597138 /nfs/dbraw/zinc/59/71/38/525597138.db2.gz ZLRZQFAKPQVGFC-KBKYJPHKSA-N 0 0 462.590 5.623 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4ccc(Cl)cc4Cl)c3C)C1=O)cn2C ZINC000009421975 525600238 /nfs/dbraw/zinc/60/02/38/525600238.db2.gz KGAPRSARQCWBAO-KIBLKLHPSA-N 0 0 494.374 6.997 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4cccc(OC)c4)c3C)C1=O)cn2C ZINC000009423626 525600306 /nfs/dbraw/zinc/60/03/06/525600306.db2.gz GGQLUMVTMPADPL-LGJNPRDNSA-N 0 0 455.510 5.699 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccc(OC)c(OC)c4)c3C)C1=O)cn2C ZINC000009423207 525600649 /nfs/dbraw/zinc/60/06/49/525600649.db2.gz HYCGCGTWHBEQBF-LGJNPRDNSA-N 0 0 499.519 5.348 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)cc1 ZINC000009420647 525624952 /nfs/dbraw/zinc/62/49/52/525624952.db2.gz YMRJBDQDDBOUSH-NHDPSOOVSA-N 0 0 461.322 5.686 50 30 JKEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2SCc2cccc3ccccc32)cc1 ZINC000003355875 525627872 /nfs/dbraw/zinc/62/78/72/525627872.db2.gz ALAFRKYPNHMSHB-SANMLTNESA-N 0 0 495.629 6.422 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O ZINC000015018313 525650782 /nfs/dbraw/zinc/65/07/82/525650782.db2.gz RDYUQOUXEIBHRD-VJJXQLHZSA-N 0 0 464.590 7.274 50 30 JKEARN COc1ccc2ccccc2c1/C=C1/S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O ZINC000033764795 525651272 /nfs/dbraw/zinc/65/12/72/525651272.db2.gz UJCFBCVETQNXTI-DRSSFZSDSA-N 0 0 464.590 6.521 50 30 JKEARN Cc1cc2nc(-c3ccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)cc3)oc2cc1C ZINC000003112994 525665746 /nfs/dbraw/zinc/66/57/46/525665746.db2.gz NWLQBCOVJOJBKX-WYMPLXKRSA-N 0 0 450.292 6.533 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009271529 525668646 /nfs/dbraw/zinc/66/86/46/525668646.db2.gz JTMXXNNZMFDGAQ-DEOSSOPVSA-N 0 0 498.604 6.385 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000009066904 525668752 /nfs/dbraw/zinc/66/87/52/525668752.db2.gz XXLTUAOBZDKHKL-QFIPXVFZSA-N 0 0 472.522 5.096 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009123693 525668874 /nfs/dbraw/zinc/66/88/74/525668874.db2.gz PVYQFGLRFWPWRO-JOCHJYFZSA-N 0 0 490.968 6.050 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000009046379 525669932 /nfs/dbraw/zinc/66/99/32/525669932.db2.gz AZPLVHOWWXHMEM-QFIPXVFZSA-N 0 0 488.565 5.978 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009301965 525670549 /nfs/dbraw/zinc/67/05/49/525670549.db2.gz QANHWTDFNYQYNY-XMMPIXPASA-N 0 0 484.577 6.211 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009270852 525670928 /nfs/dbraw/zinc/67/09/28/525670928.db2.gz PEFLMXQCOAZYKR-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000009008759 525671032 /nfs/dbraw/zinc/67/10/32/525671032.db2.gz NSEDBIDMSPMXCC-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000004133477 525675620 /nfs/dbraw/zinc/67/56/20/525675620.db2.gz FXSPQBKMVCLQSK-QFIPXVFZSA-N 0 0 480.952 5.194 50 30 JKEARN Cc1c(C)n(-c2nc3ccccc3s2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009306433 525681863 /nfs/dbraw/zinc/68/18/63/525681863.db2.gz WKAHHMUEQJLOLF-LUOAPIJWSA-N 0 0 487.976 5.499 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000009046743 525697795 /nfs/dbraw/zinc/69/77/95/525697795.db2.gz KSGDFDABZSRQKG-QFIPXVFZSA-N 0 0 492.959 6.489 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000009274039 525698272 /nfs/dbraw/zinc/69/82/72/525698272.db2.gz RCPIOMPANGGPGG-FQEVSTJZSA-N 0 0 480.998 6.411 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccnc3)nc2c(C)c1 ZINC000009350640 525698856 /nfs/dbraw/zinc/69/88/56/525698856.db2.gz GSMQGGHHKSHJQW-FYSMJZIKSA-N 0 0 497.576 5.414 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000009173295 525699662 /nfs/dbraw/zinc/69/96/62/525699662.db2.gz NEDUCURKJHYMDL-FQEVSTJZSA-N 0 0 480.998 6.411 50 30 JKEARN Cc1ccnc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)n1 ZINC000009483700 525708675 /nfs/dbraw/zinc/70/86/75/525708675.db2.gz KSMKJGIKSBKKFX-DEOSSOPVSA-N 0 0 490.654 5.782 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3scc(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)o1 ZINC000002112037 525728758 /nfs/dbraw/zinc/72/87/58/525728758.db2.gz NPHMRJQWBVHXMG-UHFFFAOYSA-N 0 0 477.589 7.779 50 30 JKEARN Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 ZINC000016730505 525730393 /nfs/dbraw/zinc/73/03/93/525730393.db2.gz OIWOFGDXTBJYBG-UHFFFAOYSA-N 0 0 455.505 6.295 50 30 JKEARN Cc1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4Cl)NC3=O)o2)c(Br)c1 ZINC000015012110 525743503 /nfs/dbraw/zinc/74/35/03/525743503.db2.gz FXSCGFGTPKYYSQ-YBFXNURJSA-N 0 0 473.779 6.563 50 30 JKEARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000002890313 525746580 /nfs/dbraw/zinc/74/65/80/525746580.db2.gz OZYHMECNYOJGQC-ZDUSSCGKSA-N 0 0 463.991 5.256 50 30 JKEARN Cc1c(Cl)cccc1/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000003085841 525749687 /nfs/dbraw/zinc/74/96/87/525749687.db2.gz ITENQBXLQWGYCI-OPEKNORGSA-N 0 0 463.704 6.833 50 30 JKEARN COc1cccc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)c1OCc1ccccc1F ZINC000009907451 525765306 /nfs/dbraw/zinc/76/53/06/525765306.db2.gz NXGQFGMNGOZVHH-OEAKJJBVSA-N 0 0 462.546 5.922 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4ccccc4C(F)(F)F)ccc3C2=O)c1OC ZINC000008995907 525767747 /nfs/dbraw/zinc/76/77/47/525767747.db2.gz HNZZHPDOTUUMDA-UUYOSTAYSA-N 0 0 499.441 5.356 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c1 ZINC000009158175 525767904 /nfs/dbraw/zinc/76/79/04/525767904.db2.gz CTHJGERSZGPTTO-MTJSOVHGSA-N 0 0 451.272 5.293 50 30 JKEARN COc1cccc(/C=C\C(=O)c2c(C)nc3n(Cc4ccccc4)c4ccccc4n32)c1OC ZINC000033678434 525770314 /nfs/dbraw/zinc/77/03/14/525770314.db2.gz QMVPLPGYQGSXCD-MSUUIHNZSA-N 0 0 451.526 5.559 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2cccc4ccccc42)CC[C@@H](C(C)(C)C)C3)c1 ZINC000015946476 525775233 /nfs/dbraw/zinc/77/52/33/525775233.db2.gz BXOAHEKXVQSSQL-PGYFOQMFSA-N 0 0 496.676 8.064 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@H](C(C)(C)C)C3)c1 ZINC000015946131 525775699 /nfs/dbraw/zinc/77/56/99/525775699.db2.gz KDAPDUCFCAPECW-DSWROXKMSA-N 0 0 481.061 7.564 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2)c1 ZINC000008739495 525786041 /nfs/dbraw/zinc/78/60/41/525786041.db2.gz VOWDUASOWLPYOQ-JOCHJYFZSA-N 0 0 456.523 5.396 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1[N+](=O)[O-] ZINC000012462438 525787966 /nfs/dbraw/zinc/78/79/66/525787966.db2.gz AVZVHWGODYXBSB-AVRWGWEMSA-N 0 0 492.597 5.812 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000015836474 525788579 /nfs/dbraw/zinc/78/85/79/525788579.db2.gz HUTNOZFOAWHPLZ-HSZRJFAPSA-N 0 0 468.519 6.257 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000009435227 525790093 /nfs/dbraw/zinc/79/00/93/525790093.db2.gz WFCUPMJNTGCMOA-AREMUKBSSA-N 0 0 483.520 5.847 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc1 ZINC000009805251 525792751 /nfs/dbraw/zinc/79/27/51/525792751.db2.gz VZIKJQHLGLWLLB-JQJBXXCASA-N 0 0 486.615 7.554 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)Cc2cccs2)[C@@H]3c2ccco2)cc1 ZINC000009428459 525792782 /nfs/dbraw/zinc/79/27/82/525792782.db2.gz RNTCDTVJDIWCCC-URAOTHONSA-N 0 0 494.616 6.793 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1 ZINC000009968662 525793081 /nfs/dbraw/zinc/79/30/81/525793081.db2.gz BLBIGJUEVKSAJW-AFMDSPMNSA-N 0 0 459.387 6.737 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCc2ccccc2)cc1 ZINC000009805253 525793207 /nfs/dbraw/zinc/79/32/07/525793207.db2.gz VZIKJQHLGLWLLB-OGVWKLGRSA-N 0 0 486.615 7.554 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Br)cc2)cc1 ZINC000009434933 525793667 /nfs/dbraw/zinc/79/36/67/525793667.db2.gz YNXSWOAGWVNLJZ-AFMDSPMNSA-N 0 0 459.387 6.737 50 30 JKEARN Cc1ccc(-c2nc3cc(/N=C/c4cccc(Br)c4)ccc3o2)cc1Br ZINC000003140227 525822862 /nfs/dbraw/zinc/82/28/62/525822862.db2.gz PVIROPLEDGVHPS-WYMPLXKRSA-N 0 0 470.164 7.079 50 30 JKEARN COc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)/C=C/c2ccc(OC)c(OC)c2)c1 ZINC000009019496 525840658 /nfs/dbraw/zinc/84/06/58/525840658.db2.gz OBECPXGKXPDFBK-JXMROGBWSA-N 0 0 452.890 5.481 50 30 JKEARN Cc1ccc(-c2nnc(N/N=C/c3c(-c4ccccc4)nc4sccn34)c3ccccc32)cc1C ZINC000012523746 525847409 /nfs/dbraw/zinc/84/74/09/525847409.db2.gz NLHKTPZQKNBFKE-STBIYBPSSA-N 0 0 474.593 6.736 50 30 JKEARN Cc1ccc(-c2nnc(SCC#CCOC(=O)c3sc4ccccc4c3Cl)o2)cc1 ZINC000002184297 525855298 /nfs/dbraw/zinc/85/52/98/525855298.db2.gz BAHZAEKUDJXNBK-UHFFFAOYSA-N 0 0 454.960 5.866 50 30 JKEARN Cc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2-c2ccccc2C(C)C)cc1 ZINC000003291301 525856302 /nfs/dbraw/zinc/85/63/02/525856302.db2.gz HYXHESNYEZPKQI-UHFFFAOYSA-N 0 0 495.652 6.405 50 30 JKEARN COc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1OCc1ccccc1 ZINC000020501027 525860410 /nfs/dbraw/zinc/86/04/10/525860410.db2.gz ZPBDBKSGMRDRPE-UHFFFAOYSA-N 0 0 485.624 6.247 50 30 JKEARN Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(Br)c2)C3)cc1 ZINC000009348941 525861217 /nfs/dbraw/zinc/86/12/17/525861217.db2.gz INRNOCKTSUVHJQ-BCHFMIIMSA-N 0 0 459.387 6.737 50 30 JKEARN Cc1ccsc1[C@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000015836316 525890753 /nfs/dbraw/zinc/89/07/53/525890753.db2.gz HXQPAQMRIYTUMM-NRFANRHFSA-N 0 0 474.548 6.318 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)cc1C ZINC000010409933 525897562 /nfs/dbraw/zinc/89/75/62/525897562.db2.gz IHROPBBFBPIQKS-UHFFFAOYSA-N 0 0 486.572 5.181 50 30 JKEARN Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)N(CCC#N)c2ccccc2)cc1 ZINC000003355734 525897895 /nfs/dbraw/zinc/89/78/95/525897895.db2.gz YCZOCFXXDVMGJE-UHFFFAOYSA-N 0 0 473.627 5.267 50 30 JKEARN Cc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000003034273 525898061 /nfs/dbraw/zinc/89/80/61/525898061.db2.gz RQISIEYFXANIQA-UHFFFAOYSA-N 0 0 450.614 5.508 50 30 JKEARN C[C@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000014076528 525921810 /nfs/dbraw/zinc/92/18/10/525921810.db2.gz XUCXYSOFXXBKTK-NRFANRHFSA-N 0 0 486.572 5.293 50 30 JKEARN Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NC(=O)Nc2ccccc2C#N)cc1C ZINC000012369528 525923635 /nfs/dbraw/zinc/92/36/35/525923635.db2.gz OQFMRFVRABJFHD-UHFFFAOYSA-N 0 0 491.473 6.570 50 30 JKEARN Cc1ccc(C(=NC(=S)N(c2ccccc2)c2ccccc2)NCS(=O)(=O)c2ccccc2)cc1 ZINC000015357274 525939806 /nfs/dbraw/zinc/93/98/06/525939806.db2.gz MHFKMGSLPRLVED-UHFFFAOYSA-N 0 0 499.661 5.886 50 30 JKEARN Cc1ccc(C(=O)NC2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 ZINC000002256625 525945711 /nfs/dbraw/zinc/94/57/11/525945711.db2.gz LMIRQZKDMNCCOV-QFIPXVFZSA-N 0 0 459.912 5.420 50 30 JKEARN CSc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3ccc(SC)cc3)C2=O)cc1 ZINC000033687323 525950225 /nfs/dbraw/zinc/95/02/25/525950225.db2.gz HEMLPQSISDTXTJ-YFJQDTPYSA-N 0 0 457.664 6.682 50 30 JKEARN Cc1ccc(/C=C/C2=Cc3c(C#N)c(NC(=O)CSc4nncn4C)sc3C(C)(C)C2)o1 ZINC000009846789 525953057 /nfs/dbraw/zinc/95/30/57/525953057.db2.gz ZSNOKVVEBALTIX-SOFGYWHQSA-N 0 0 465.604 5.159 50 30 JKEARN Cc1ccc(/C=C/c2cc(/C=C\c3ccc(C)cc3)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 ZINC000008763275 525956983 /nfs/dbraw/zinc/95/69/83/525956983.db2.gz RHVCHFWYSXFTTJ-VMGXVOIUSA-N 0 0 493.075 8.857 50 30 JKEARN Cc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3cccs3)s2)cc1 ZINC000016753159 525963284 /nfs/dbraw/zinc/96/32/84/525963284.db2.gz RUSCBRNWHXSLLI-ZMOGYAJESA-N 0 0 452.992 6.532 50 30 JKEARN Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Br)cc2)CC[C@H](C(C)(C)C)C3)o1 ZINC000015946444 525966499 /nfs/dbraw/zinc/96/64/99/525966499.db2.gz BXXPROYGYNKGCN-JZNDDVEWSA-N 0 0 499.474 7.566 50 30 JKEARN Cc1ccc(N=C2NC(=O)C(=C3c4ccccc4N(Cc4ccccc4)C3=O)S2)cc1Cl ZINC000033293443 525969862 /nfs/dbraw/zinc/96/98/62/525969862.db2.gz UQUAGVUTSVWZOC-QURGRASLSA-N 0 0 459.958 6.297 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(F)cc2)cc1Cl ZINC000004105632 525969907 /nfs/dbraw/zinc/96/99/07/525969907.db2.gz AVRTVZKCFWRMQT-RMEKRLHFSA-N 0 0 482.005 6.966 50 30 JKEARN Cc1ccc(N=C2C=C(Nc3ccc(C)cc3)C(Nc3ccc(C)cc3)=CC2=Nc2ccc(C)cc2)cc1 ZINC000017949947 525970906 /nfs/dbraw/zinc/97/09/06/525970906.db2.gz WSIKJDPOBOHJRD-CQHROMRQSA-N 0 0 496.658 8.771 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1C ZINC000004109154 525972667 /nfs/dbraw/zinc/97/26/67/525972667.db2.gz HTYAEBCIAGAXHD-SLJQUXCSSA-N 0 0 459.596 6.188 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(O)cc2)cc1Cl ZINC000004109144 525973341 /nfs/dbraw/zinc/97/33/41/525973341.db2.gz LOLPTBHSEOTSLE-NPGCFZLRSA-N 0 0 480.014 6.533 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3cc(Cl)ccc3O)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000015018437 525973543 /nfs/dbraw/zinc/97/35/43/525973543.db2.gz XXMMJLAYVRWPAQ-VRANQKIWSA-N 0 0 463.002 7.088 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)o1 ZINC000016392969 525982159 /nfs/dbraw/zinc/98/21/59/525982159.db2.gz TZHVCRHBFMAKOI-JHOBJCJYSA-N 0 0 496.607 5.759 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013599 525982271 /nfs/dbraw/zinc/98/22/71/525982271.db2.gz FRZPQJFXFXVALN-DWACAAAGSA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013601 525982887 /nfs/dbraw/zinc/98/28/87/525982887.db2.gz FRZPQJFXFXVALN-DFHRPNOPSA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013603 525983045 /nfs/dbraw/zinc/98/30/45/525983045.db2.gz FICZIVAXORJARZ-DWACAAAGSA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013605 525983391 /nfs/dbraw/zinc/98/33/91/525983391.db2.gz FICZIVAXORJARZ-DFHRPNOPSA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1[N+](=O)[O-] ZINC000016293849 525983455 /nfs/dbraw/zinc/98/34/55/525983455.db2.gz UCUQRCSFHUKVTB-ZBLYBZFDSA-N 0 0 498.535 5.601 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009357267 525984642 /nfs/dbraw/zinc/98/46/42/525984642.db2.gz ZRXXWNYIYFXEEE-NSYGIPOTSA-N 0 0 496.588 6.019 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Br)cc2)cc1 ZINC000009519979 525987726 /nfs/dbraw/zinc/98/77/26/525987726.db2.gz YNXSWOAGWVNLJZ-BCHFMIIMSA-N 0 0 459.387 6.737 50 30 JKEARN C[C@@H](Sc1n[nH]c(C=Cc2ccc(F)cc2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000014898020 526000654 /nfs/dbraw/zinc/00/06/54/526000654.db2.gz REAZRIXKTXUYNK-BRADTZPFSA-N 0 0 467.595 5.436 50 30 JKEARN C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000014242612 526008895 /nfs/dbraw/zinc/00/88/95/526008895.db2.gz FCMBMUPZUPSJNZ-GFCCVEGCSA-N 0 0 458.996 5.711 50 30 JKEARN Cc1ccc(C(=O)CC(=CC(=O)c2ccc(I)cc2)c2ccccc2)cc1 ZINC000012339459 526012410 /nfs/dbraw/zinc/01/24/10/526012410.db2.gz JSJHYOLFPUQZCY-QNGOZBTKSA-N 0 0 466.318 6.139 50 30 JKEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C(C)C)cc2)cc1F ZINC000032943370 526015432 /nfs/dbraw/zinc/01/54/32/526015432.db2.gz CTQNPXNGLGNSFJ-UHFFFAOYSA-N 0 0 456.565 6.179 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009067238 526025670 /nfs/dbraw/zinc/02/56/70/526025670.db2.gz IJWSSEQNJALKRB-HXUWFJFHSA-N 0 0 452.304 5.129 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009067234 526027152 /nfs/dbraw/zinc/02/71/52/526027152.db2.gz IJWSSEQNJALKRB-FQEVSTJZSA-N 0 0 452.304 5.129 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009272742 526028507 /nfs/dbraw/zinc/02/85/07/526028507.db2.gz PDVSCKUFODYRJR-QFIPXVFZSA-N 0 0 462.343 5.849 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000016731110 526028537 /nfs/dbraw/zinc/02/85/37/526028537.db2.gz ZPQZZOPBTUWIGZ-HXUWFJFHSA-N 0 0 460.288 5.812 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000016731112 526028611 /nfs/dbraw/zinc/02/86/11/526028611.db2.gz ZPQZZOPBTUWIGZ-FQEVSTJZSA-N 0 0 460.288 5.812 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(OCc4ccccc4)cc3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984262 526030067 /nfs/dbraw/zinc/03/00/67/526030067.db2.gz KFJBZDITSLLEON-UHFFFAOYSA-N 0 0 495.600 6.532 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000009275298 526030420 /nfs/dbraw/zinc/03/04/20/526030420.db2.gz WBMPHPLCRYIDMC-JOCHJYFZSA-N 0 0 490.556 6.417 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009379955 526030961 /nfs/dbraw/zinc/03/09/61/526030961.db2.gz SAWIKWYFPUVLCW-NRFANRHFSA-N 0 0 460.942 6.041 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 ZINC000009233840 526031529 /nfs/dbraw/zinc/03/15/29/526031529.db2.gz QPKZCTCMUOZOKV-JOCHJYFZSA-N 0 0 458.514 5.835 50 30 JKEARN Cc1cc(-c2c(C)nc(-c3ccccc3)nc2/N=C/N(C)C)nc2nc(-c3ccccc3)nc(C)c12 ZINC000009553541 526037309 /nfs/dbraw/zinc/03/73/09/526037309.db2.gz MVKKCUOYZNXXBC-OCSSWDANSA-N 0 0 473.584 5.962 50 30 JKEARN Cc1cc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)c3ccccc3)n2)ccc1OCCC(C)C ZINC000016735885 526040353 /nfs/dbraw/zinc/04/03/53/526040353.db2.gz XRGRIYNZPOEUAI-UHFFFAOYSA-N 0 0 498.570 7.347 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006143590 526047030 /nfs/dbraw/zinc/04/70/30/526047030.db2.gz LODHDNVFMYSGMR-OAQYLSRUSA-N 0 0 492.044 6.225 50 30 JKEARN COc1cccc(COc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)c1 ZINC000009047686 526061241 /nfs/dbraw/zinc/06/12/41/526061241.db2.gz IPRSITKJZFTNAJ-RMORIDSASA-N 0 0 495.325 5.519 50 30 JKEARN CSc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1 ZINC000012371897 526064168 /nfs/dbraw/zinc/06/41/68/526064168.db2.gz NOBGYLJPYVYUEF-FQEVSTJZSA-N 0 0 476.667 6.528 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000027547660 526064612 /nfs/dbraw/zinc/06/46/12/526064612.db2.gz VCECZGFACJEACM-RBTNQOKQSA-N 0 0 498.623 6.548 50 30 JKEARN CSc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1 ZINC000012371898 526078097 /nfs/dbraw/zinc/07/80/97/526078097.db2.gz NOBGYLJPYVYUEF-HXUWFJFHSA-N 0 0 476.667 6.528 50 30 JKEARN CSc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 ZINC000044859294 526078110 /nfs/dbraw/zinc/07/81/10/526078110.db2.gz QXECTQFZJOIJGJ-VWLOTQADSA-N 0 0 486.641 6.132 50 30 JKEARN CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Oc2ccccc2)cc1 ZINC000009482827 526078187 /nfs/dbraw/zinc/07/81/87/526078187.db2.gz KEDLHCOZJNNAFL-LJAQVGFWSA-N 0 0 498.648 6.631 50 30 JKEARN Cc1cc(/C=N/c2ccc(Br)cc2)c(C)n1-c1ccc(I)c(C)c1 ZINC000009311170 526094957 /nfs/dbraw/zinc/09/49/57/526094957.db2.gz VAPBXFRPKNFJCR-FSJBWODESA-N 0 0 493.186 6.520 50 30 JKEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000009259259 526096104 /nfs/dbraw/zinc/09/61/04/526096104.db2.gz ZHCKZUIPIWEADL-FDVSRXAVSA-N 0 0 466.501 5.294 50 30 JKEARN Cc1ccc(C(=O)N2CCS[C@@]23c2cc(Cl)ccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036167416 526121959 /nfs/dbraw/zinc/12/19/59/526121959.db2.gz USCYGCSQYPPJGN-AREMUKBSSA-N 0 0 473.985 5.109 50 30 JKEARN CSc1cccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1 ZINC000021722907 526125353 /nfs/dbraw/zinc/12/53/53/526125353.db2.gz ZQAXYBKICMHTTA-RUZDIDTESA-N 0 0 473.598 6.850 50 30 JKEARN COc1cccc(N(C(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c2nc3ccccc3s2)c1 ZINC000009544663 526128048 /nfs/dbraw/zinc/12/80/48/526128048.db2.gz JIWDXDRWRLGWSG-ACCUITESSA-N 0 0 471.538 5.594 50 30 JKEARN COc1cccc(NC(=NC(=O)c2cccc(Br)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943282 526136684 /nfs/dbraw/zinc/13/66/84/526136684.db2.gz XKAQDMIBEPTAQZ-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)ccc1OCc1ccccc1 ZINC000009272899 526198100 /nfs/dbraw/zinc/19/81/00/526198100.db2.gz WFHUOBQDXGMQRG-SANMLTNESA-N 0 0 496.588 5.809 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C ZINC000009370579 526199978 /nfs/dbraw/zinc/19/99/78/526199978.db2.gz LQAHLLGZJKCZAA-DEOSSOPVSA-N 0 0 476.960 5.609 50 30 JKEARN CSc1ncc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)n1-c1ccc(F)cc1 ZINC000024773191 526218579 /nfs/dbraw/zinc/21/85/79/526218579.db2.gz DZWJKDBLUFIMMK-UHFFFAOYSA-N 0 0 453.568 6.012 50 30 JKEARN Cc1ccc(C(=O)Nc2ccccc2Sc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 ZINC000012369985 526227604 /nfs/dbraw/zinc/22/76/04/526227604.db2.gz DGTLHYFVTRLESC-UHFFFAOYSA-N 0 0 495.551 7.413 50 30 JKEARN CSc1sc(-c2ccnc(SCC(=O)c3ccccc3)n2)c(-c2ccccc2)c1C#N ZINC000002142090 526233943 /nfs/dbraw/zinc/23/39/43/526233943.db2.gz IQKQDDIVBYGYGC-UHFFFAOYSA-N 0 0 459.621 6.441 50 30 JKEARN CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000027550790 526234065 /nfs/dbraw/zinc/23/40/65/526234065.db2.gz SBARLWKQAMBIBA-OAQYLSRUSA-N 0 0 470.635 6.160 50 30 JKEARN C[C@@H](/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C1CCCCC1)c1ccccc1 ZINC000004108300 526236003 /nfs/dbraw/zinc/23/60/03/526236003.db2.gz RWGFKHKLUCIBAK-FIYFLHCVSA-N 0 0 484.090 7.076 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000009275689 526252320 /nfs/dbraw/zinc/25/23/20/526252320.db2.gz FVSFMAZXOIGTEW-NRFANRHFSA-N 0 0 471.494 5.296 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000009292117 526252417 /nfs/dbraw/zinc/25/24/17/526252417.db2.gz ZVHKFCCRDABMLW-OWJWWREXSA-N 0 0 498.560 5.417 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3cccs3)sc2c1 ZINC000009357746 526252617 /nfs/dbraw/zinc/25/26/17/526252617.db2.gz CIUBYOLJYKSGOB-JLCFBVMHSA-N 0 0 488.590 5.773 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000009374332 526252680 /nfs/dbraw/zinc/25/26/80/526252680.db2.gz KDLVOPOVKJMMPZ-UPCLLVRISA-N 0 0 482.561 5.711 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000009292118 526252768 /nfs/dbraw/zinc/25/27/68/526252768.db2.gz ZVHKFCCRDABMLW-OYLFLEFRSA-N 0 0 498.560 5.417 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1Cl)c1ccc(F)cc1 ZINC000001413449 526268054 /nfs/dbraw/zinc/26/80/54/526268054.db2.gz AWFVGAYCJSZGQR-XMMPIXPASA-N 0 0 474.919 5.781 50 30 JKEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000019898806 526268550 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N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccc(C(F)(F)F)c2)nc1Oc1ccc(F)cc1 ZINC000008762215 526515596 /nfs/dbraw/zinc/51/55/96/526515596.db2.gz CQGHXAZKVTXEAN-UHFFFAOYSA-N 0 0 468.837 7.891 50 30 JKEARN N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000015228659 526516684 /nfs/dbraw/zinc/51/66/84/526516684.db2.gz KRJNZYHBOXOVLM-KBVAKVRCSA-N 0 0 493.906 8.057 50 30 JKEARN N#Cc1c(/N=C2/C(=O)Nc3ccc(Br)cc32)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003238413 526517222 /nfs/dbraw/zinc/51/72/22/526517222.db2.gz PAFQCVRZWITWJR-UHFFFAOYSA-N 0 0 468.310 6.321 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000016805391 526517392 /nfs/dbraw/zinc/51/73/92/526517392.db2.gz ZOILVWISESSCBF-UHFFFAOYSA-N 0 0 482.314 6.677 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCCCCC1 ZINC000016393251 526517661 /nfs/dbraw/zinc/51/76/61/526517661.db2.gz UYIBMDRVKXWPME-UHFFFAOYSA-N 0 0 453.917 5.787 50 30 JKEARN N#Cc1c(COC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cn2ccccc12 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CLKJIBKPBBCXHA-LJQANCHMSA-N 0 0 465.018 6.460 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)C3=C1CCCC3=O)CCCC2 ZINC000001430899 526531966 /nfs/dbraw/zinc/53/19/66/526531966.db2.gz LEZCYOJXGZLADW-KRWDZBQOSA-N 0 0 470.516 6.045 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)C3=C1CCCC3=O)CCCCCC2 ZINC000012429111 526532018 /nfs/dbraw/zinc/53/20/18/526532018.db2.gz AVZSFGRTDDGJKE-IBGZPJMESA-N 0 0 498.570 6.825 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3ccc4ccccc4c3)C3=C1CCCC3=O)CCCC2 ZINC000001430719 526532716 /nfs/dbraw/zinc/53/27/16/526532716.db2.gz WQMCLNLEYLKKKR-OAQYLSRUSA-N 0 0 452.579 6.179 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)cc(C(F)(F)F)n1)CCCCC2 ZINC000002074540 526532752 /nfs/dbraw/zinc/53/27/52/526532752.db2.gz BUTHQJNFEUDWNR-UHFFFAOYSA-N 0 0 488.560 6.095 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(C2CCCCC2)c1NC(=O)c1cccc(Br)c1 ZINC000002286925 526533659 /nfs/dbraw/zinc/53/36/59/526533659.db2.gz GJJZFRWNTXRAFX-UHFFFAOYSA-N 0 0 474.362 5.976 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(CCc2ccccc2)c1NC(=O)c1cccc(Br)c1 ZINC000002276910 526534299 /nfs/dbraw/zinc/53/42/99/526534299.db2.gz MSMYLEGZROHDSQ-UHFFFAOYSA-N 0 0 496.368 5.714 50 30 JKEARN Cc1noc2c1[C@@H](c1ccc(Br)cc1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000021660481 526675275 /nfs/dbraw/zinc/67/52/75/526675275.db2.gz JPAWPPWOXUKPQP-YCRPNKLZSA-N 0 0 451.320 5.409 50 30 JKEARN Cc1noc2c1[C@H](c1ccc(Br)c(F)c1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 ZINC000033321064 526676135 /nfs/dbraw/zinc/67/61/35/526676135.db2.gz PRNWUPNEHMFNMH-BTYIYWSLSA-N 0 0 453.311 5.843 50 30 JKEARN O=C(c1ccc(Cl)cc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009264261 526676485 /nfs/dbraw/zinc/67/64/85/526676485.db2.gz KBDGMDGLEHBNTB-LGGPFLRQSA-N 0 0 494.978 7.147 50 30 JKEARN O=C(c1ccc(I)cc1)C1=C2SC=C(c3ccccc3)N2CCCC1 ZINC000003259994 526696363 /nfs/dbraw/zinc/69/63/63/526696363.db2.gz HUASXZXNJZFLPX-UHFFFAOYSA-N 0 0 459.352 5.917 50 30 JKEARN N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)Nc3cccc(Cl)c3)c3cc(F)ccc32)c1 ZINC000036163932 526702442 /nfs/dbraw/zinc/70/24/42/526702442.db2.gz BYZKMQPTSDOICC-VWLOTQADSA-N 0 0 492.963 5.331 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2nc3cc(-c4ccccc4)[nH]c3c(=O)n2Cc2ccccc2)c1 ZINC000033022249 526718365 /nfs/dbraw/zinc/71/83/65/526718365.db2.gz LORNGMMURXPHGR-UHFFFAOYSA-N 0 0 491.576 5.042 50 30 JKEARN N#Cc1ccccc1CN1c2cc(C(=O)OCc3ccco3)ccc2Sc2ccccc2C1=O ZINC000008609591 526737539 /nfs/dbraw/zinc/73/75/39/526737539.db2.gz VRKLFORACPJQMP-UHFFFAOYSA-N 0 0 466.518 5.820 50 30 JKEARN O=C(NCc1ccco1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264306 526775331 /nfs/dbraw/zinc/77/53/31/526775331.db2.gz DVLQBFWTOPYXQS-PIIWDFAUSA-N 0 0 479.536 6.156 50 30 JKEARN O=C(NCc1ccco1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264304 526775723 /nfs/dbraw/zinc/77/57/23/526775723.db2.gz DVLQBFWTOPYXQS-WTYVLRPYSA-N 0 0 479.536 6.156 50 30 JKEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)Nc2cccc(OC(F)(F)F)c2)CC1 ZINC000065034373 526776567 /nfs/dbraw/zinc/77/65/67/526776567.db2.gz SFVXXNMZNDGVPK-UHFFFAOYSA-N 0 0 474.870 5.514 50 30 JKEARN O=C(NCc1ccco1)c1ccsc1/N=C/c1cn(Cc2ccccc2F)c2ccccc12 ZINC000020495181 526780295 /nfs/dbraw/zinc/78/02/95/526780295.db2.gz TTYCYGSCLYVTLT-IPPBACCNSA-N 0 0 457.530 6.164 50 30 JKEARN Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O ZINC000011869425 526782647 /nfs/dbraw/zinc/78/26/47/526782647.db2.gz JMOPOAMMDNBXFB-DICXZTSXSA-N 0 0 492.483 6.749 50 30 biogenic JKEARN N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NCc1ccccc1 ZINC000033324436 526785170 /nfs/dbraw/zinc/78/51/70/526785170.db2.gz HINLMKNKQATHOI-UHFFFAOYSA-N 0 0 450.292 5.760 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@@H](c1cccc(O)c1)N2 ZINC000009782946 526798685 /nfs/dbraw/zinc/79/86/85/526798685.db2.gz AJBJMTDVQJDBFX-QXNWPYRLSA-N 0 0 486.571 6.603 50 30 JKEARN N=C(NOC(=O)Nc1csc(-c2cccc(Cl)c2Cl)n1)c1ccc(C(F)(F)F)cc1 ZINC000012369688 526803421 /nfs/dbraw/zinc/80/34/21/526803421.db2.gz PZZRRPOXVPCOKP-UHFFFAOYSA-N 0 0 475.279 6.005 50 30 JKEARN N=C(Nc1cc(Cl)cc(Cl)c1)SCc1ccc(/C=C/c2c(F)cccc2Cl)cc1 ZINC000008648125 526811730 /nfs/dbraw/zinc/81/17/30/526811730.db2.gz HELLJMCHMOVNDC-CMDGGOBGSA-N 0 0 465.808 7.836 50 30 JKEARN O=C(c1ccco1)C1C(C(F)(F)F)=Nc2ncnn2[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000002733889 526822740 /nfs/dbraw/zinc/82/27/40/526822740.db2.gz JXVVDZZGDWMZIB-IBGZPJMESA-N 0 0 452.392 5.378 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)Nc1ccccc1Cl ZINC000021722044 526827389 /nfs/dbraw/zinc/82/73/89/526827389.db2.gz LVFFDLKEXINXMP-VWLOTQADSA-N 0 0 463.990 6.021 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCc1ccccc1F ZINC000021722770 526827562 /nfs/dbraw/zinc/82/75/62/526827562.db2.gz LCYYIYBARRYQBY-AREMUKBSSA-N 0 0 461.562 5.184 50 30 JKEARN O=C(c1cccs1)C1=NN(c2ccc(Cl)cc2)/C(=C2\C(=O)ON=C2c2ccccc2)S1 ZINC000008636963 526835603 /nfs/dbraw/zinc/83/56/03/526835603.db2.gz FZKJJCZCBBTSFV-HEHNFIMWSA-N 0 0 465.943 5.324 50 30 JKEARN O=C(N[C@@H](c1ccccc1F)[C@@H](/N=C/c1ccccc1F)c1ccccc1F)c1ccccc1F ZINC000025694365 526871235 /nfs/dbraw/zinc/87/12/35/526871235.db2.gz NGVGKVUGCWNYSO-KWICDZTMSA-N 0 0 476.473 6.575 50 30 JKEARN Clc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc32)c(Cl)c1 ZINC000009034202 526938453 /nfs/dbraw/zinc/93/84/53/526938453.db2.gz JOLDYBYPSUVLCU-KBKYJPHKSA-N 0 0 462.167 7.356 50 30 JKEARN Clc1ccc(/C=C/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c(Cl)c1 ZINC000001884860 526938555 /nfs/dbraw/zinc/93/85/55/526938555.db2.gz SVWVRPMEYFXBIF-XIKPTIHNSA-N 0 0 462.163 8.524 50 30 JKEARN Clc1ccc(CN=Nc2nc(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)c(Cl)c1 ZINC000009330651 526939016 /nfs/dbraw/zinc/93/90/16/526939016.db2.gz MUDLRXHIQNJNMN-KBKYJPHKSA-N 0 0 462.167 7.356 50 30 JKEARN Clc1ccc(C=NN=c2cc(N3CCCCCC3)[nH]c(N3CCCCCC3)n2)c(Cl)c1 ZINC000016667913 526939190 /nfs/dbraw/zinc/93/91/90/526939190.db2.gz IIUUINCCYLWEOE-YZSQISJMSA-N 0 0 461.441 5.990 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)CCC/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 ZINC000009332894 526939968 /nfs/dbraw/zinc/93/99/68/526939968.db2.gz GNYPSIWZPPKCAD-NWILIBCHSA-N 0 0 475.371 8.733 50 30 JKEARN O=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000036245404 526940147 /nfs/dbraw/zinc/94/01/47/526940147.db2.gz QQMFREJKLIYYHY-BLEOTABNSA-N 0 0 481.533 6.659 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)CCC/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 ZINC000033344421 526940292 /nfs/dbraw/zinc/94/02/92/526940292.db2.gz GNYPSIWZPPKCAD-ARHRGINZSA-N 0 0 475.371 8.733 50 30 JKEARN Clc1ccc(/C=N/c2cccc3c(/N=C/c4ccc(Cl)cc4Cl)cccc23)c(Cl)c1 ZINC000003158690 526940789 /nfs/dbraw/zinc/94/07/89/526940789.db2.gz SKLDUODSGGVRBK-HZUVFDMRSA-N 0 0 472.202 8.955 50 30 JKEARN O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc(-c2nc3ccccc3o2)cc1 ZINC000002975310 526942444 /nfs/dbraw/zinc/94/24/44/526942444.db2.gz PCDZRVUZIXTYIW-UHFFFAOYSA-N 0 0 484.327 6.088 50 30 JKEARN O=C1/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000000980022 526943531 /nfs/dbraw/zinc/94/35/31/526943531.db2.gz FZAFCPGGXZTSPN-WOARFCOISA-N 0 0 459.958 6.528 50 30 JKEARN O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000016451099 526944099 /nfs/dbraw/zinc/94/40/99/526944099.db2.gz ZUFJOXABNUXPKC-UINIZAEWSA-N 0 0 467.506 6.663 50 30 JKEARN O=C1/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000015226386 526944529 /nfs/dbraw/zinc/94/45/29/526944529.db2.gz SKEXGUYJWBETOU-QXQBNZETSA-N 0 0 493.632 6.540 50 30 JKEARN O=C1/C(=C\c2ccc(OC(F)F)cc2)CN(Cc2ccccc2)C/C1=C/c1ccc(OC(F)F)cc1 ZINC000034896135 526945937 /nfs/dbraw/zinc/94/59/37/526945937.db2.gz BLILRASPJADENY-VMTNTFKOSA-N 0 0 497.488 6.441 50 30 JKEARN O=C1C(=O)/C(=C/c2ccc(Br)cc2)CC=CC/C1=C\c1ccc(Br)cc1 ZINC000025761696 526949153 /nfs/dbraw/zinc/94/91/53/526949153.db2.gz TYCAJWLOPMQCTR-WIXPYEPBSA-N 0 0 472.176 6.167 50 30 JKEARN O=C1/C(=N\OCc2ccc(Cl)cc2Cl)c2ccccc2N1Cc1ccc(Cl)cc1Cl ZINC000003063908 526949463 /nfs/dbraw/zinc/94/94/63/526949463.db2.gz SSAKWWQLKSFCFL-MEFGMAGPSA-N 0 0 480.178 6.768 50 30 JKEARN O=C1/C(=N\OCc2ccc(Cl)cc2Cl)c2ccccc2N1Cc1ccc(Cl)c(Cl)c1 ZINC000003063827 526950058 /nfs/dbraw/zinc/95/00/58/526950058.db2.gz BBGUCXLSEGUJLJ-MEFGMAGPSA-N 0 0 480.178 6.768 50 30 JKEARN Clc1ccc(CO/N=C/c2cccnc2Sc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000003105191 526950193 /nfs/dbraw/zinc/95/01/93/526950193.db2.gz PCCBKVHBWYZIRS-KIBLKLHPSA-N 0 0 458.197 7.397 50 30 JKEARN Clc1ccc(COc2ccccc2/C=N/c2c(-c3ccco3)nc3ccccn32)c(Cl)c1 ZINC000012375299 526951353 /nfs/dbraw/zinc/95/13/53/526951353.db2.gz DCEFEMYIKWORGF-RWPZCVJISA-N 0 0 462.336 7.231 50 30 JKEARN Clc1ccc([N-][NH+]=Cc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)c(Cl)c1 ZINC000009281176 526954102 /nfs/dbraw/zinc/95/41/02/526954102.db2.gz ZOXKMFYQPSOMFS-NGUGDGFLSA-N 0 0 485.418 7.795 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000009240383 526961618 /nfs/dbraw/zinc/96/16/18/526961618.db2.gz BJXFOFBKBNRQEP-NRFANRHFSA-N 0 0 464.562 5.979 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000009240380 526961756 /nfs/dbraw/zinc/96/17/56/526961756.db2.gz BJXFOFBKBNRQEP-OAQYLSRUSA-N 0 0 464.562 5.979 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000009270678 526961776 /nfs/dbraw/zinc/96/17/76/526961776.db2.gz MHKPRDRTDMKBED-IBGZPJMESA-N 0 0 452.601 5.902 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)C)cc2)sc1C ZINC000009271568 526962183 /nfs/dbraw/zinc/96/21/83/526962183.db2.gz FZSVXXLKFMESKV-OAQYLSRUSA-N 0 0 450.535 5.805 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3c(F)cccc3Cl)cc1)C1=C(CCCC1=O)N2 ZINC000020351647 526966705 /nfs/dbraw/zinc/96/67/05/526966705.db2.gz QTRVUTAKBNYHGQ-UHFFFAOYSA-N 0 0 451.925 5.759 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)C=C1c3cc4c(cc3CCN12)OCCCO4 ZINC000009043928 526966761 /nfs/dbraw/zinc/96/67/61/526966761.db2.gz GTSSQBIJYQCGPL-HXUWFJFHSA-N 0 0 478.386 5.614 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3cccc4ccccc43)c(Cl)c1)C1=C(CCCC1=O)N2 ZINC000022309230 526966844 /nfs/dbraw/zinc/96/68/44/526966844.db2.gz KPQFAJLTSZFHOU-UHFFFAOYSA-N 0 0 483.995 6.773 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1 ZINC000001423058 526967537 /nfs/dbraw/zinc/96/75/37/526967537.db2.gz CRXLDQJNWWWIMH-OAHLLOKOSA-N 0 0 488.059 6.073 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccccc1I)c1c(ccc3ncccc31)N2 ZINC000001078204 526968236 /nfs/dbraw/zinc/96/82/36/526968236.db2.gz KAUQWZKYRUUTHE-NRFANRHFSA-N 0 0 452.295 5.404 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccc(F)c1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000016286545 526968279 /nfs/dbraw/zinc/96/82/79/526968279.db2.gz OIAZJOCLDUCKSS-LJQANCHMSA-N 0 0 467.953 5.832 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccccc1I)Nc1ccc3ncccc3c12 ZINC000006457195 526969121 /nfs/dbraw/zinc/96/91/21/526969121.db2.gz VJMVZPPJMCPPCH-QFIPXVFZSA-N 0 0 452.295 5.513 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccccc1F)CC(=O)N2c1nnc(SCc2ccccc2)s1 ZINC000001445955 526969694 /nfs/dbraw/zinc/96/96/94/526969694.db2.gz MCVUBOYHSABEMP-KRWDZBQOSA-N 0 0 465.575 5.497 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccco1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)c1ccccc1N2 ZINC000021722815 526969856 /nfs/dbraw/zinc/96/98/56/526969856.db2.gz YNECMXKGBPCEEZ-QHCPKHFHSA-N 0 0 472.925 5.441 50 30 JKEARN O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccccc1)N=C(Nc1nc3ccccc3o1)N2 ZINC000016346787 527023069 /nfs/dbraw/zinc/02/30/69/527023069.db2.gz LNPVGHDNEZHUBB-AVRWGWEMSA-N 0 0 452.489 5.480 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(I)c1)Nc1ccccc1N2 ZINC000000729486 527023939 /nfs/dbraw/zinc/02/39/39/527023939.db2.gz UHJDUAUZASZCQZ-WNSKOXEYSA-N 0 0 498.389 6.332 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 ZINC000000708849 527023952 /nfs/dbraw/zinc/02/39/52/527023952.db2.gz FCIMAGNJPMTITG-QMTYFTJSSA-N 0 0 489.369 6.157 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000018197937 527023976 /nfs/dbraw/zinc/02/39/76/527023976.db2.gz 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5.052 50 30 JKEARN O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000009261518 527041636 /nfs/dbraw/zinc/04/16/36/527041636.db2.gz FBAWPCVSCUOITL-GZTJUZNOSA-N 0 0 491.819 6.738 50 30 JKEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000033153006 527041880 /nfs/dbraw/zinc/04/18/80/527041880.db2.gz NMEUZJOVQONDGA-ZDLGFXPLSA-N 0 0 460.298 6.053 50 30 JKEARN O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000013880837 527042623 /nfs/dbraw/zinc/04/26/23/527042623.db2.gz VUTPWWPGTNUPIB-WSDLNYQXSA-N 0 0 496.394 7.027 50 30 JKEARN O=C1N/C(=N\c2cccc(Br)c2)S/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000009311686 527043377 /nfs/dbraw/zinc/04/33/77/527043377.db2.gz LEXAESKNSOYBRG-WQRHYEAKSA-N 0 0 470.304 5.509 50 30 JKEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O ZINC000009310567 527043821 /nfs/dbraw/zinc/04/38/21/527043821.db2.gz UPATUKMYHIAPRS-FOKLQQMPSA-N 0 0 465.018 6.405 50 30 JKEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000027062527 527044169 /nfs/dbraw/zinc/04/41/69/527044169.db2.gz JOVMGUMBZVQQSR-FYJGNVAPSA-N 0 0 465.918 5.719 50 30 JKEARN Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cncc(C#Cc2ccccc2)c1 ZINC000003129134 527086729 /nfs/dbraw/zinc/08/67/29/527086729.db2.gz GIKDJYFDUBLMAZ-UHFFFAOYSA-N 0 0 451.382 5.876 50 30 JKEARN Cc1nc2c(C)cccn2c1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(C)c(F)c1 ZINC000016734553 527092142 /nfs/dbraw/zinc/09/21/42/527092142.db2.gz UIWFNLPKQCKYNO-BUHFOSPRSA-N 0 0 450.517 6.147 50 30 JKEARN O=C1[C@@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2ccccc2O)N1Cc1ccco1 ZINC000016771203 527103895 /nfs/dbraw/zinc/10/38/95/527103895.db2.gz JYGCNCZIOGAVQM-QNMAPEEUSA-N 0 0 474.369 5.369 50 30 JKEARN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccccc3[N+](=O)[O-])o1)C1c3ccccc3C2c2ccccc21 ZINC000016044157 527110701 /nfs/dbraw/zinc/11/07/01/527110701.db2.gz FBRALVLZKSGSCM-KLMSHATBSA-N 0 0 489.487 5.081 50 30 JKEARN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1cc2c(-c3ccccc3)nn(-c3ccccc3)c2s1 ZINC000012523739 527116658 /nfs/dbraw/zinc/11/66/58/527116658.db2.gz YOQBTWHISQUXPI-NRFANRHFSA-N 0 0 473.561 6.131 50 30 JKEARN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3)o1)C1c3ccccc3C2c2ccccc21 ZINC000022364105 527117489 /nfs/dbraw/zinc/11/74/89/527117489.db2.gz AUOCMUNWYPFROH-OATTVJMTSA-N 0 0 478.935 5.826 50 30 JKEARN O=C1c2ccc(OCc3c(Cl)cccc3Cl)cc2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000009547458 527122518 /nfs/dbraw/zinc/12/25/18/527122518.db2.gz SQDWKGKBTWILIT-UYOCIXKTSA-N 0 0 489.738 6.709 50 30 JKEARN O=C1c2ccc(OCc3ccc(Cl)cc3Cl)cc2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000009047253 527122672 /nfs/dbraw/zinc/12/26/72/527122672.db2.gz YAZROTJFJKEBKG-HOEBFWFUSA-N 0 0 489.738 6.709 50 30 JKEARN O=C1c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000009547798 527123118 /nfs/dbraw/zinc/12/31/18/527123118.db2.gz DNSFVHYYRCKRFL-UYOCIXKTSA-N 0 0 489.738 6.709 50 30 JKEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1ccc(-c2ccccc2)cc1 ZINC000009547468 527123982 /nfs/dbraw/zinc/12/39/82/527123982.db2.gz JCHJYFWKZWUYQT-ONUIUJJFSA-N 0 0 454.503 5.738 50 30 JKEARN O=C(Nc1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1)c1c(F)cccc1F ZINC000012340054 527129213 /nfs/dbraw/zinc/12/92/13/527129213.db2.gz ZXCBXWICGVUFFL-UHFFFAOYSA-N 0 0 456.317 5.766 50 30 JKEARN O=C1c2ccccc2S/C1=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000009234358 527135717 /nfs/dbraw/zinc/13/57/17/527135717.db2.gz VVGGPPBEFRCXMO-MTJSOVHGSA-N 0 0 457.776 7.011 50 30 JKEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000020575750 527138401 /nfs/dbraw/zinc/13/84/01/527138401.db2.gz GDMMSSBKCVQWCB-HMAPJEAMSA-N 0 0 498.029 5.089 50 30 JKEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNc1ccc(F)c(Cl)c1 ZINC000020575783 527139045 /nfs/dbraw/zinc/13/90/45/527139045.db2.gz RZWUWTBELHAUHD-ZDLGFXPLSA-N 0 0 466.918 5.166 50 30 JKEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1ccccc1Br ZINC000020575934 527139213 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O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000009007636 527203909 /nfs/dbraw/zinc/20/39/09/527203909.db2.gz AVGVWSMIWKUOLL-OKPNVDCHSA-N 0 0 451.498 5.125 50 30 JKEARN Cc1nc2sc(-c3ccccc3)cc2c(SCC(=O)N(CCC#N)c2ccccc2F)n1 ZINC000003303212 527205553 /nfs/dbraw/zinc/20/55/53/527205553.db2.gz XWLOWHPLMOZYJJ-UHFFFAOYSA-N 0 0 462.575 5.845 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/OCc2c(Cl)cccc2Cl)ccc1SCc1ccccc1Cl ZINC000003028623 527326321 /nfs/dbraw/zinc/32/63/21/527326321.db2.gz YRVAZSDQLNRJSK-OPEKNORGSA-N 0 0 481.788 7.398 50 30 JKEARN O=[N+]([O-])c1cc(/N=C/c2cccc(Cl)c2Cl)ccc1/N=C/c1cccc(Cl)c1Cl ZINC000025560459 527326864 /nfs/dbraw/zinc/32/68/64/527326864.db2.gz LMSWRLYMRMFPHC-CVWNTLDFSA-N 0 0 467.139 7.710 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033353310 527331253 /nfs/dbraw/zinc/33/12/53/527331253.db2.gz BLNPGBYEWVXKRI-MRVPVSSYSA-N 0 0 473.160 5.679 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cc(F)c(F)c(F)c2F)c1 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/nfs/dbraw/zinc/37/46/12/527374612.db2.gz DQASQCBJOQLRLT-MZJWZYIUSA-N 0 0 481.424 6.249 50 30 JKEARN O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C1\CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000012436515 527378813 /nfs/dbraw/zinc/37/88/13/527378813.db2.gz DENRNYPRFAGKPD-KKTFQPMKSA-N 0 0 456.462 5.332 50 30 JKEARN O=[N+]([O-])c1cccc(-c2nc3ccccn3c2/N=C/c2ccc(I)cc2)c1 ZINC000001231427 527383216 /nfs/dbraw/zinc/38/32/16/527383216.db2.gz DQFPZOGYGULYDF-LPYMAVHISA-N 0 0 468.254 5.265 50 30 JKEARN O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c1 ZINC000016513056 527384518 /nfs/dbraw/zinc/38/45/18/527384518.db2.gz WWYAWEUDLMIIOL-MFKUBSTISA-N 0 0 474.318 5.927 50 30 JKEARN O=C(Nc1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000009264386 527394337 /nfs/dbraw/zinc/39/43/37/527394337.db2.gz GEJMEGJJPOMPMR-CLYVBNDRSA-N 0 0 465.509 6.479 50 30 JKEARN O=C(Nc1ccccc1Cl)[C@@H]1CC(=O)N(CCc2ccccc2F)/C(=N/c2ccc(F)cc2)S1 ZINC000012375485 527417819 /nfs/dbraw/zinc/41/78/19/527417819.db2.gz PJZYDUUNGJMRSD-DCBAJMHUSA-N 0 0 499.970 5.821 50 30 JKEARN O=C(Nc1ccccc1F)[C@@H]1CC(=O)N(CCc2ccccc2F)/C(=N/c2ccc(F)cc2)S1 ZINC000009076166 527421542 /nfs/dbraw/zinc/42/15/42/527421542.db2.gz JCLXJBFAAREIGF-DCBAJMHUSA-N 0 0 483.515 5.307 50 30 JKEARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1)C(F)(F)F ZINC000009041058 527449212 /nfs/dbraw/zinc/44/92/12/527449212.db2.gz WEYSXVKKUBNLON-NPMXOYFQSA-N 0 0 497.429 5.651 50 30 JKEARN O=C(NC1=C(Nc2ccc(Br)cc2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000012524506 527480258 /nfs/dbraw/zinc/48/02/58/527480258.db2.gz JTWPNFSHIGPACU-UHFFFAOYSA-N 0 0 481.733 5.235 50 30 JKEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196221 527523107 /nfs/dbraw/zinc/52/31/07/527523107.db2.gz ORADHSBJPVUNJN-AFMDSPMNSA-N 0 0 486.040 7.162 50 30 JKEARN Cc1nn(-c2cccc(Cl)c2C)c2nc(OCc3ccc(C#N)cc3)cc(C(F)(F)F)c12 ZINC000045995563 527536137 /nfs/dbraw/zinc/53/61/37/527536137.db2.gz CPNPHHFVIDEPAM-UHFFFAOYSA-N 0 0 456.855 6.160 50 30 JKEARN Cc1nn(-c2cccc(Cl)c2C)c2nc(OCc3ccccc3C#N)cc(C(F)(F)F)c12 ZINC000045995565 527536293 /nfs/dbraw/zinc/53/62/93/527536293.db2.gz YYJXAPDCMJHVIU-UHFFFAOYSA-N 0 0 456.855 6.160 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc3ccccc32)nc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000016751725 527540264 /nfs/dbraw/zinc/54/02/64/527540264.db2.gz XOVPCDYHEGXGBD-STBIYBPSSA-N 0 0 482.996 7.315 50 30 JKEARN O=C(Nc1sc(N=NCc2c(F)cccc2Cl)nc1-c1ccc(F)cc1)c1ccccc1 ZINC000016751613 527540717 /nfs/dbraw/zinc/54/07/17/527540717.db2.gz MCBOODLXNGCWNT-UVHMKAGCSA-N 0 0 468.916 6.440 50 30 JKEARN Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CCC2 ZINC000015931515 527546973 /nfs/dbraw/zinc/54/69/73/527546973.db2.gz FYTDARVPSDDDGF-RUZDIDTESA-N 0 0 487.991 5.144 50 30 JKEARN Cn1nc(C(F)(F)F)c2cc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)sc21 ZINC000003137712 527550813 /nfs/dbraw/zinc/55/08/13/527550813.db2.gz JRDAAZGAHXUPLK-UHFFFAOYSA-N 0 0 486.319 6.408 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000009485975 527553389 /nfs/dbraw/zinc/55/33/89/527553389.db2.gz FKVFGGGBQKUIDC-PPHZAIPVSA-N 0 0 479.536 5.256 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 ZINC000009053586 527554233 /nfs/dbraw/zinc/55/42/33/527554233.db2.gz FMQSUVLCHALOFP-CCLHPLFOSA-N 0 0 463.537 5.550 50 30 JKEARN Cn1ncc(/N=C/c2ccc(COc3cccc(Cl)c3Cl)o2)c1C(=O)NCc1ccco1 ZINC000002797764 527564395 /nfs/dbraw/zinc/56/43/95/527564395.db2.gz SVXFRHDFAXAGKA-OPEKNORGSA-N 0 0 473.316 5.173 50 30 JKEARN Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc12 ZINC000003235684 527566099 /nfs/dbraw/zinc/56/60/99/527566099.db2.gz CYRGWOZDXCFUDK-UHFFFAOYSA-N 0 0 478.961 5.153 50 30 JKEARN Cc1nn(-c2nc(C)cc(C)n2)c2c1[C@H](c1ccccc1OC(F)F)C1C(=O)c3ccccc3C1=N2 ZINC000003258598 527569538 /nfs/dbraw/zinc/56/95/38/527569538.db2.gz ODFHKTWKQOTSKP-NRFANRHFSA-N 0 0 485.494 5.354 50 30 JKEARN O=C(/C(=C\c1ccccc1I)c1nc2ccccc2s1)c1ccccc1 ZINC000015685110 527590722 /nfs/dbraw/zinc/59/07/22/527590722.db2.gz GWPJOGCRTGRLGO-SAPNQHFASA-N 0 0 467.331 6.324 50 30 JKEARN O=C(C=CC=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc32)c2ccccc21 ZINC000010059081 527597209 /nfs/dbraw/zinc/59/72/09/527597209.db2.gz JZDDIYWPKSDKAB-RDZUXTOVSA-N 0 0 459.545 5.803 50 30 JKEARN O=C(/C=C/c1cc2ccccc2nc1Cl)c1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1 ZINC000009428654 527602697 /nfs/dbraw/zinc/60/26/97/527602697.db2.gz FLOQRQACBFZCSC-JLHYYAGUSA-N 0 0 471.343 6.946 50 30 JKEARN O=C(/C=C/c1ccc(COc2ccc(Br)cc2Cl)o1)c1ccc(Cl)cc1Cl ZINC000020602396 527605824 /nfs/dbraw/zinc/60/58/24/527605824.db2.gz KWAOORWIRCVDNN-FNORWQNLSA-N 0 0 486.576 7.477 50 30 JKEARN O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(/C=N/c2ccc(Br)cc2)cc1 ZINC000003082799 527605941 /nfs/dbraw/zinc/60/59/41/527605941.db2.gz YGGXJPSTDDRZBY-ULEDHRJNSA-N 0 0 485.175 6.581 50 30 JKEARN O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H](c2cccnc2)C1=C(O)C=Cc1ccccc1 ZINC000009969630 527631296 /nfs/dbraw/zinc/63/12/96/527631296.db2.gz DGPAJDRNUGBVKK-YVWYTEFXSA-N 0 0 473.941 5.527 50 30 JKEARN O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/c2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1 ZINC000015135316 527633611 /nfs/dbraw/zinc/63/36/11/527633611.db2.gz WWJHEKOCNUFFOC-QTEFQQTGSA-N 0 0 457.529 6.952 50 30 JKEARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)c1ccc(OC(F)F)cc1 ZINC000015980524 527646364 /nfs/dbraw/zinc/64/63/64/527646364.db2.gz OCUHFKFOKYQCBS-SDNWHVSQSA-N 0 0 450.872 6.690 50 30 JKEARN O=C(/C=C\c1cc2ccccc2[nH]c1=O)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1 ZINC000033482818 527653990 /nfs/dbraw/zinc/65/39/90/527653990.db2.gz QLUMMJZZTFVTSW-RAXLEYEMSA-N 0 0 497.348 5.695 50 30 JKEARN O=C(/C=C\c1ccc(OCc2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000035374492 527656144 /nfs/dbraw/zinc/65/61/44/527656144.db2.gz QHOBDTAWXASVPV-UNOMPAQXSA-N 0 0 475.610 5.726 50 30 JKEARN O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H](c2cccnc2)C1=C(O)C=Cc1ccccc1 ZINC000034861898 527658207 /nfs/dbraw/zinc/65/82/07/527658207.db2.gz DGPAJDRNUGBVKK-GIVJRHHMSA-N 0 0 473.941 5.527 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Br)c1)c1ccc(F)cc1 ZINC000032943502 527660510 /nfs/dbraw/zinc/66/05/10/527660510.db2.gz JIUQGJSIDVNWIC-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN FC(F)(F)c1cc(-c2ccccc2)nc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)n1 ZINC000009216163 527679945 /nfs/dbraw/zinc/67/99/45/527679945.db2.gz UWAOHFGNWADRQT-KBVAKVRCSA-N 0 0 484.485 6.461 50 30 JKEARN FC(F)(F)c1ccc(N=NCc2c3ccccc3n(-c3ccccc3)c2-c2ccccc2)nc1 ZINC000006143141 527682885 /nfs/dbraw/zinc/68/28/85/527682885.db2.gz KQYDEEFYTHABII-KCSSXMTESA-N 0 0 456.471 7.157 50 30 JKEARN Cc1nn(C)cc1C1C2=C(CC(C)(C)CC2=O)N(c2ccc(Cl)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000020606537 527690984 /nfs/dbraw/zinc/69/09/84/527690984.db2.gz GHGGXMXTDJRVJL-UHFFFAOYSA-N 0 0 478.036 6.272 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102368754 534967838 /nfs/dbraw/zinc/96/78/38/534967838.db2.gz HQTZCNUUFIRKTL-ZHHPLPSFSA-N 0 0 462.933 5.144 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368667 534968031 /nfs/dbraw/zinc/96/80/31/534968031.db2.gz YXQPCRDTJWLCKS-IUKMQXEJSA-N 0 0 456.542 5.619 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102368958 534968169 /nfs/dbraw/zinc/96/81/69/534968169.db2.gz HWZCEXLJOLVYFP-AYWGPLOBSA-N 0 0 462.933 5.144 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368655 534968663 /nfs/dbraw/zinc/96/86/63/534968663.db2.gz SBCSAHMUZTWBKC-CJJGVWJISA-N 0 0 470.569 5.614 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)NCCOC)c1 ZINC000103000056 534983144 /nfs/dbraw/zinc/98/31/44/534983144.db2.gz NXNHRYKEMVCLPS-UHFFFAOYSA-N 0 0 459.675 5.913 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(N=NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000102298429 534983972 /nfs/dbraw/zinc/98/39/72/534983972.db2.gz SLXWOCXNPKUKDX-ANYBSYGZSA-N 0 0 474.694 6.102 50 30 JKEARN CCCCCCCCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc(Cl)cc1 ZINC000103124580 534984890 /nfs/dbraw/zinc/98/48/90/534984890.db2.gz GUGDGCUHAAHVSB-UHFFFAOYSA-N 0 0 499.080 6.892 50 30 JKEARN CCCCCCCCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1 ZINC000102580527 534985686 /nfs/dbraw/zinc/98/56/86/534985686.db2.gz TZOYOHLDSWYTOA-KNTRCKAVSA-N 0 0 483.674 7.195 50 30 JKEARN CCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000102684403 534987632 /nfs/dbraw/zinc/98/76/32/534987632.db2.gz PSPGBYBRADQCNN-DGPALRBDSA-N 0 0 470.613 7.287 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102604415 535123117 /nfs/dbraw/zinc/12/31/17/535123117.db2.gz PNFAMYRIGUYBEG-MOBKVPTQSA-N 0 0 460.486 5.107 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102524554 535284874 /nfs/dbraw/zinc/28/48/74/535284874.db2.gz OSKMYLZLDQOGSL-AYWGPLOBSA-N 0 0 462.933 5.146 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102735139 535373859 /nfs/dbraw/zinc/37/38/59/535373859.db2.gz DKJWEOUGMBVONB-NEMSTITPSA-N 0 0 457.526 5.348 50 30 JKEARN CCN=C(Nc1ccc(C)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000102846389 535422473 /nfs/dbraw/zinc/42/24/73/535422473.db2.gz DNNXPKMMPDAJBR-QGZVFWFLSA-N 0 0 480.815 5.073 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102925766 535442465 /nfs/dbraw/zinc/44/24/65/535442465.db2.gz IYIBSBGXMBFMOJ-MRJHHRETSA-N 0 0 492.578 5.391 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102525130 535442553 /nfs/dbraw/zinc/44/25/53/535442553.db2.gz IFOHZYAVSQGVTI-JBCNATCCSA-N 0 0 492.578 5.391 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102509712 535443006 /nfs/dbraw/zinc/44/30/06/535443006.db2.gz VPVKPUJSIDCGGP-ZHHPLPSFSA-N 0 0 486.549 5.330 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102925764 535443080 /nfs/dbraw/zinc/44/30/80/535443080.db2.gz IYIBSBGXMBFMOJ-JBCNATCCSA-N 0 0 492.578 5.391 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102509722 535443120 /nfs/dbraw/zinc/44/31/20/535443120.db2.gz VPVKPUJSIDCGGP-AYWGPLOBSA-N 0 0 486.549 5.330 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102692450 535827873 /nfs/dbraw/zinc/82/78/73/535827873.db2.gz VMJNQVMOGDUMAX-SBXHHDGASA-N 0 0 484.577 5.802 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102691154 535828378 /nfs/dbraw/zinc/82/83/78/535828378.db2.gz BVUZZZNRBMFUPB-HOGKFDNTSA-N 0 0 458.539 5.695 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102701692 535829065 /nfs/dbraw/zinc/82/90/65/535829065.db2.gz ODBMHAHXNRMVFV-NXLSWJSLSA-N 0 0 484.577 5.802 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000102707102 535829291 /nfs/dbraw/zinc/82/92/91/535829291.db2.gz UHMRMPKUZUIYLR-AYWGPLOBSA-N 0 0 498.560 5.272 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000102711180 535829353 /nfs/dbraw/zinc/82/93/53/535829353.db2.gz LIVUGMDMGFHRIW-HOGKFDNTSA-N 0 0 474.513 5.330 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000102717889 535829378 /nfs/dbraw/zinc/82/93/78/535829378.db2.gz KIANTXFFSQDARV-MOBKVPTQSA-N 0 0 474.513 5.330 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000102707097 535829645 /nfs/dbraw/zinc/82/96/45/535829645.db2.gz UHMRMPKUZUIYLR-ZHHPLPSFSA-N 0 0 498.560 5.272 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102705008 535829922 /nfs/dbraw/zinc/82/99/22/535829922.db2.gz DGOJHERNZXYZHZ-AYWGPLOBSA-N 0 0 470.550 5.494 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102714604 535830279 /nfs/dbraw/zinc/83/02/79/535830279.db2.gz QVLOWTQQAGZYDG-AYWGPLOBSA-N 0 0 472.541 5.933 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000102711181 535830876 /nfs/dbraw/zinc/83/08/76/535830876.db2.gz LIVUGMDMGFHRIW-MOBKVPTQSA-N 0 0 474.513 5.330 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102704201 535831592 /nfs/dbraw/zinc/83/15/92/535831592.db2.gz QITAIJQGJFUCOZ-JBCNATCCSA-N 0 0 476.579 5.555 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 ZINC000102716131 536539451 /nfs/dbraw/zinc/53/94/51/536539451.db2.gz MUFGSHMRGMZPPH-CZNAVJSXSA-N 0 0 471.553 5.032 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)cc1 ZINC000102484773 536568341 /nfs/dbraw/zinc/56/83/41/536568341.db2.gz MMLQPVKQTFYXMB-BUANBSPESA-N 0 0 488.540 5.687 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccs2)cc1C ZINC000102734123 536568741 /nfs/dbraw/zinc/56/87/41/536568741.db2.gz DGJXLSKZXSEYKX-HFEWCJDKSA-N 0 0 490.606 5.918 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)cc1 ZINC000102859765 536569162 /nfs/dbraw/zinc/56/91/62/536569162.db2.gz CKXOTGWMBAIZEC-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccs2)cc1C ZINC000102719382 536569717 /nfs/dbraw/zinc/56/97/17/536569717.db2.gz WFQIYFRITDRXHF-JBCNATCCSA-N 0 0 476.579 5.610 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102926681 536569861 /nfs/dbraw/zinc/56/98/61/536569861.db2.gz YZYWSPAWAHYTQF-BUANBSPESA-N 0 0 488.540 5.687 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102927210 536569885 /nfs/dbraw/zinc/56/98/85/536569885.db2.gz TZBMFUGSWITDRK-NPJIAGGLSA-N 0 0 498.604 6.363 50 30 JKEARN COc1ccc(/C=N\c2nc3ccccc3n2Cc2ccc(Cl)cc2)c2c(OC)cccc12 ZINC000096316602 536614056 /nfs/dbraw/zinc/61/40/56/536614056.db2.gz ZYBWDQSMMZJFFG-MWLSYYOVSA-N 0 0 455.945 6.659 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102731018 536854517 /nfs/dbraw/zinc/85/45/17/536854517.db2.gz HXGXDFHYGUWZDJ-DFXXOVSGSA-N 0 0 499.607 5.766 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000102690404 537073329 /nfs/dbraw/zinc/07/33/29/537073329.db2.gz HTJFCOWKUPDTMB-HOGKFDNTSA-N 0 0 490.968 5.893 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2OC)c1 ZINC000102718856 537073835 /nfs/dbraw/zinc/07/38/35/537073835.db2.gz XKAQXWHYIJBKKF-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)o2)c1 ZINC000102712119 537073865 /nfs/dbraw/zinc/07/38/65/537073865.db2.gz UVMFWKRATGODIL-MRJHHRETSA-N 0 0 460.511 5.141 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccs2)c1 ZINC000102701900 537073953 /nfs/dbraw/zinc/07/39/53/537073953.db2.gz YOTPZUCKQCRLQK-YDJIHCHBSA-N 0 0 462.552 5.301 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)c1 ZINC000102718525 537074065 /nfs/dbraw/zinc/07/40/65/537074065.db2.gz HGSXLKSAALGUIY-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl ZINC000096336840 537080222 /nfs/dbraw/zinc/08/02/22/537080222.db2.gz MBCDPKXWFKCZDU-QHCPKHFHSA-N 0 0 450.966 5.591 50 30 JKEARN NC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1c1ccccc1 ZINC000000623089 553712291 /nfs/dbraw/zinc/71/22/91/553712291.db2.gz MFPOKDQQXADEPS-QHCPKHFHSA-N 0 0 455.945 5.399 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000000623253 553712326 /nfs/dbraw/zinc/71/23/26/553712326.db2.gz PJYTXSDQIZLVCA-IBGZPJMESA-N 0 0 452.963 5.877 50 30 JKEARN COc1ccc([C@@H](CC(=O)c2c(Cl)cccc2Cl)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624432 553713209 /nfs/dbraw/zinc/71/32/09/553713209.db2.gz YSCNOEHPPFJGOZ-QZTJIDSGSA-N 0 0 489.399 5.519 50 30 JKEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1 ZINC000000627564 553715250 /nfs/dbraw/zinc/71/52/50/553715250.db2.gz HCEMGBSMRXUIDZ-UHFFFAOYSA-N 0 0 485.624 6.247 50 30 JKEARN C=CCn1c(SCc2ccc3c(c2)OCO3)nc2scc(-c3ccc(OC)cc3)c2c1=O ZINC000000628327 553715920 /nfs/dbraw/zinc/71/59/20/553715920.db2.gz SWNMNZDUPDLFJG-UHFFFAOYSA-N 0 0 464.568 5.341 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000000628690 553716195 /nfs/dbraw/zinc/71/61/95/553716195.db2.gz YEHQTYGNYVTBIW-UHFFFAOYSA-N 0 0 496.585 5.442 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1 ZINC000000630352 553717154 /nfs/dbraw/zinc/71/71/54/553717154.db2.gz WAXFLXPTFSUPPO-UHFFFAOYSA-N 0 0 456.567 5.759 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCC(=O)N3CCCCCC3)nc3c2C(=O)CC(C)(C)C3)cc1 ZINC000000630303 553717160 /nfs/dbraw/zinc/71/71/60/553717160.db2.gz FTBHMFUAPSIOBF-UHFFFAOYSA-N 0 0 477.630 5.279 50 30 JKEARN COc1ccc(NC(=O)CCSc2nc3c(c(-c4ccccc4)c2C#N)C(=O)CC(C)(C)C3)cc1 ZINC000000630288 553717201 /nfs/dbraw/zinc/71/72/01/553717201.db2.gz CUJVOPMZIHTVTJ-UHFFFAOYSA-N 0 0 485.609 5.905 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)sc2C1 ZINC000000638239 553722385 /nfs/dbraw/zinc/72/23/85/553722385.db2.gz XVXYVIDFGOOQMX-OAHLLOKOSA-N 0 0 451.621 5.287 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000000641515 553723915 /nfs/dbraw/zinc/72/39/15/553723915.db2.gz HYBODNCPTPOPSM-UHFFFAOYSA-N 0 0 453.633 5.261 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(Br)cc1 ZINC000000643976 553724843 /nfs/dbraw/zinc/72/48/43/553724843.db2.gz NPEMQCZHISESDA-UHFFFAOYSA-N 0 0 458.381 5.267 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1 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ZINC000000648628 553729718 /nfs/dbraw/zinc/72/97/18/553729718.db2.gz RFFFGPSNMBERMS-VWLOTQADSA-N 0 0 496.003 5.705 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2Cl)c1 ZINC000000648626 553729730 /nfs/dbraw/zinc/72/97/30/553729730.db2.gz RFFFGPSNMBERMS-RUZDIDTESA-N 0 0 496.003 5.705 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC(C)C ZINC000000651992 553733133 /nfs/dbraw/zinc/73/31/33/553733133.db2.gz PTNWNLVLZWTYTH-AVRWGWEMSA-N 0 0 465.977 5.662 50 30 JKEARN O=C1c2ccccc2N[C@H](c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)N1O ZINC000000653780 553734518 /nfs/dbraw/zinc/73/45/18/553734518.db2.gz XAJXPQYRSNGXOX-QHCPKHFHSA-N 0 0 475.346 5.317 50 30 JKEARN CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc(C)c(CC)c4C#N)cc3n2)s1 ZINC000000654322 553735081 /nfs/dbraw/zinc/73/50/81/553735081.db2.gz VCAGHTIGOOYDKN-UHFFFAOYSA-N 0 0 489.548 6.095 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000654590 553735327 /nfs/dbraw/zinc/73/53/27/553735327.db2.gz NHGGMQREABJAAP-MMTVBGGISA-N 0 0 467.525 5.905 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000654593 553735345 /nfs/dbraw/zinc/73/53/45/553735345.db2.gz NHGGMQREABJAAP-PIIWDFAUSA-N 0 0 467.525 5.905 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)N=C1C[C@@H](c3ccccc3)CC(=O)C1[C@@H]1c3ccccc3C(=O)N21 ZINC000000659879 553738825 /nfs/dbraw/zinc/73/88/25/553738825.db2.gz LPSMDXAEZSJUBA-IPBJYNAHSA-N 0 0 496.566 6.445 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)N=C1C[C@@H](c3ccccc3)CC(=O)C1[C@H]1c3ccccc3C(=O)N21 ZINC000000659883 553738827 /nfs/dbraw/zinc/73/88/27/553738827.db2.gz LPSMDXAEZSJUBA-SLGOVJDISA-N 0 0 496.566 6.445 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3cccs3)c2C#N)cc1OC ZINC000000660137 553738854 /nfs/dbraw/zinc/73/88/54/553738854.db2.gz GTDJXJHUAMTPHW-UHFFFAOYSA-N 0 0 487.606 6.097 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(SC)cc3)n2)cc1OC ZINC000000662080 553739920 /nfs/dbraw/zinc/73/99/20/553739920.db2.gz RZRRGDUMYFNRMN-UHFFFAOYSA-N 0 0 451.573 5.090 50 30 JKEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(Br)c3)n2)c1 ZINC000000662125 553739932 /nfs/dbraw/zinc/73/99/32/553739932.db2.gz AWHSJAGMQFPNNI-UHFFFAOYSA-N 0 0 454.349 5.122 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1 ZINC000000662336 553740301 /nfs/dbraw/zinc/74/03/01/553740301.db2.gz SRKJTPSFOWJFGU-UHFFFAOYSA-N 0 0 475.570 6.227 50 30 JKEARN C[C@@H]1CCc2nc(SCC(=O)NCc3ccccc3Cl)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663971 553740788 /nfs/dbraw/zinc/74/07/88/553740788.db2.gz LAHLECHNWQJWOE-GFCCVEGCSA-N 0 0 453.917 5.159 50 30 JKEARN CC(C)(C)[C@@H]1CCc2nc(SCC(=O)NCc3ccc(F)cc3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663942 553740861 /nfs/dbraw/zinc/74/08/61/553740861.db2.gz FEFZXFCQUQOHJJ-OAHLLOKOSA-N 0 0 479.543 5.671 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1 ZINC000000668445 553743793 /nfs/dbraw/zinc/74/37/93/553743793.db2.gz 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5.005 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(Br)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000000706768 553763759 /nfs/dbraw/zinc/76/37/59/553763759.db2.gz MFMZLSGOTGNEQH-UHFFFAOYSA-N 0 0 498.349 6.194 50 30 JKEARN C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000000707073 553764073 /nfs/dbraw/zinc/76/40/73/553764073.db2.gz YJYPKQOZJOGZKJ-UHFFFAOYSA-N 0 0 487.606 5.008 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000000707973 553764582 /nfs/dbraw/zinc/76/45/82/553764582.db2.gz DNUKFLKWOCQEEK-KDYSTLNUSA-N 0 0 457.570 5.543 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000000707974 553764631 /nfs/dbraw/zinc/76/46/31/553764631.db2.gz DNUKFLKWOCQEEK-IDISGSTGSA-N 0 0 457.570 5.543 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 ZINC000000708848 553765150 /nfs/dbraw/zinc/76/51/50/553765150.db2.gz FCIMAGNJPMTITG-AKJBCIBTSA-N 0 0 489.369 6.157 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000000709534 553765374 /nfs/dbraw/zinc/76/53/74/553765374.db2.gz HIHNQKOFUMHHPW-MYUZEXMDSA-N 0 0 460.961 6.337 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000000709412 553765448 /nfs/dbraw/zinc/76/54/48/553765448.db2.gz MMMVLXUCHWWCIQ-SOKVYYICSA-N 0 0 490.987 6.432 50 30 JKEARN CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)cc1 ZINC000000709601 553765608 /nfs/dbraw/zinc/76/56/08/553765608.db2.gz NIVRUGCPUFLHMO-CLYVBNDRSA-N 0 0 456.567 6.117 50 30 JKEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)Nc1ccccc1F ZINC000000710369 553766084 /nfs/dbraw/zinc/76/60/84/553766084.db2.gz NXNFMPZDIFLBAY-UHFFFAOYSA-N 0 0 451.548 5.181 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000000710615 553766431 /nfs/dbraw/zinc/76/64/31/553766431.db2.gz MPTQTIYSHCTNCN-KWMCUTETSA-N 0 0 472.541 5.398 50 30 JKEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1COC(C)=O ZINC000000710966 553766688 /nfs/dbraw/zinc/76/66/88/553766688.db2.gz VQMLSPAWWLNMSW-UHFFFAOYSA-N 0 0 452.547 5.159 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(I)o1 ZINC000000712194 553767040 /nfs/dbraw/zinc/76/70/40/553767040.db2.gz NELXDCDMNRFPRC-QFIPXVFZSA-N 0 0 469.322 6.347 50 30 JKEARN CCOC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000714202 553767744 /nfs/dbraw/zinc/76/77/44/553767744.db2.gz PGFYKXPENSUFBJ-QHCPKHFHSA-N 0 0 496.991 5.010 50 30 JKEARN Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 ZINC000000715961 553768581 /nfs/dbraw/zinc/76/85/81/553768581.db2.gz UUYTWIOSLGAFBT-UHFFFAOYSA-N 0 0 453.567 6.536 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc2sc(=O)oc21 ZINC000000716599 553768695 /nfs/dbraw/zinc/76/86/95/553768695.db2.gz IZKNYYPDSRGIFQ-UHFFFAOYSA-N 0 0 454.544 5.263 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000000717030 553769084 /nfs/dbraw/zinc/76/90/84/553769084.db2.gz GROCIZPIUGGMEV-BZQUYTCOSA-N 0 0 462.571 5.753 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000717205 553769337 /nfs/dbraw/zinc/76/93/37/553769337.db2.gz PHFAGHSVRVOJRD-AREMUKBSSA-N 0 0 473.569 5.002 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000000717664 553769569 /nfs/dbraw/zinc/76/95/69/553769569.db2.gz GGPVWUFBIMLXHP-BVZFJXPGSA-N 0 0 463.599 5.604 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2F)cc1 ZINC000000717997 553769765 /nfs/dbraw/zinc/76/97/65/553769765.db2.gz WGFPNGRJWOOKCJ-UHFFFAOYSA-N 0 0 474.572 6.805 50 30 JKEARN COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1OC ZINC000000718037 553769795 /nfs/dbraw/zinc/76/97/95/553769795.db2.gz NSNQQXFSYVUFLB-DEXQXJORSA-N 0 0 490.987 6.345 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccs3)CC(=O)C2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000000718098 553770173 /nfs/dbraw/zinc/77/01/73/553770173.db2.gz ALJFDROAVDRWKD-MRDQGFSESA-N 0 0 496.554 7.078 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)c(Cl)c3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000000718091 553770221 /nfs/dbraw/zinc/77/02/21/553770221.db2.gz RGUVBVAYJBKQDS-QYBDOPJKSA-N 0 0 478.379 6.309 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)c(Cl)c3)CC(=O)C2[C@H]1c1cccnc1 ZINC000000718090 553770237 /nfs/dbraw/zinc/77/02/37/553770237.db2.gz RGUVBVAYJBKQDS-HFJWLAOPSA-N 0 0 478.379 6.309 50 30 JKEARN CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)s1 ZINC000000718190 553770390 /nfs/dbraw/zinc/77/03/90/553770390.db2.gz PMNKPWZDMFFPCI-CBZJRKILSA-N 0 0 460.599 6.307 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1 ZINC000000719831 553771473 /nfs/dbraw/zinc/77/14/73/553771473.db2.gz OXIVWMAVUPUMCJ-RKOGDMNLSA-N 0 0 460.961 6.337 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719628 553771493 /nfs/dbraw/zinc/77/14/93/553771493.db2.gz CJRJWJLSNGXSJG-UHFFFAOYSA-N 0 0 451.573 5.252 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000000719967 553771526 /nfs/dbraw/zinc/77/15/26/553771526.db2.gz OFUZVVHKKCAHNV-JOCHJYFZSA-N 0 0 494.341 5.255 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1Br ZINC000000726535 553774260 /nfs/dbraw/zinc/77/42/60/553774260.db2.gz KZSCQMYUGNGALB-QHCPKHFHSA-N 0 0 482.374 5.169 50 30 JKEARN COc1ccccc1-c1cc(-c2ccccc2)nc(S[C@H](C(N)=O)c2ccccc2)c1C#N ZINC000000727254 553774538 /nfs/dbraw/zinc/77/45/38/553774538.db2.gz YYFLWMBFSNWJJO-VWLOTQADSA-N 0 0 451.551 5.615 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000000728601 553774779 /nfs/dbraw/zinc/77/47/79/553774779.db2.gz OWDCJOHRNPHDFL-SKCUWOTOSA-N 0 0 471.597 5.933 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)c1 ZINC000000729532 553775235 /nfs/dbraw/zinc/77/52/35/553775235.db2.gz JOZHLQIGIAJUEA-RKOGDMNLSA-N 0 0 474.944 6.057 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc(OC)c1OC ZINC000000729489 553775247 /nfs/dbraw/zinc/77/52/47/553775247.db2.gz BRFJDWFXQRLKHK-XGCWNURASA-N 0 0 490.987 6.345 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2 ZINC000000729576 553775250 /nfs/dbraw/zinc/77/52/50/553775250.db2.gz TWQKDUQVTPTQCC-RZFZLAGVSA-N 0 0 450.947 6.110 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000000730364 553775617 /nfs/dbraw/zinc/77/56/17/553775617.db2.gz GLNJUZAIPKMZOH-UHFFFAOYSA-N 0 0 457.477 5.687 50 30 aggregator JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC(C)C)cc1 ZINC000000781090 553779112 /nfs/dbraw/zinc/77/91/12/553779112.db2.gz HVAVXJBBVSTSPM-WRONEBCDSA-N 0 0 454.570 6.462 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781217 553779321 /nfs/dbraw/zinc/77/93/21/553779321.db2.gz BQKBXYUIRHQGFH-NSYGIPOTSA-N 0 0 489.593 5.415 50 30 JKEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000000781279 553779537 /nfs/dbraw/zinc/77/95/37/553779537.db2.gz XQBYPMQSPADUCF-CLOONOSVSA-N 0 0 479.598 5.234 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000000781273 553779601 /nfs/dbraw/zinc/77/96/01/553779601.db2.gz LEDDDFCOFVEANL-VOIUYBSRSA-N 0 0 475.566 5.088 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000000781278 553779605 /nfs/dbraw/zinc/77/96/05/553779605.db2.gz XQBYPMQSPADUCF-KBMIEXCESA-N 0 0 479.598 5.234 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781296 553779615 /nfs/dbraw/zinc/77/96/15/553779615.db2.gz MZSDNCZKASVHGO-KSFYIVLOSA-N 0 0 475.532 6.080 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1 ZINC000000781626 553779903 /nfs/dbraw/zinc/77/99/03/553779903.db2.gz GWVNGQIBRMMOST-AVRWGWEMSA-N 0 0 465.977 5.662 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000000797373 553782705 /nfs/dbraw/zinc/78/27/05/553782705.db2.gz RTYCYUHIWYQYQL-NDEPHWFRSA-N 0 0 455.554 6.473 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc(F)c1 ZINC000000797788 553782886 /nfs/dbraw/zinc/78/28/86/553782886.db2.gz QZDPXUNPXYFNBO-DEOSSOPVSA-N 0 0 455.485 5.146 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2F)c(OC)c1 ZINC000000797880 553783117 /nfs/dbraw/zinc/78/31/17/553783117.db2.gz FAICYWFPYCEPOQ-RUZDIDTESA-N 0 0 485.511 5.155 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(OC)cc2OC)cc1 ZINC000000808755 553784722 /nfs/dbraw/zinc/78/47/22/553784722.db2.gz NUGZFEXELJHCJC-RBSBEOHCSA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)ccc2OC)cc1 ZINC000000805510 553784777 /nfs/dbraw/zinc/78/47/77/553784777.db2.gz MDTCHTXZDKBQGU-XDBZFTIUSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)cc1OC ZINC000000812907 553785308 /nfs/dbraw/zinc/78/53/08/553785308.db2.gz NKQSOOLNQUGKHI-WRHNGFHOSA-N 0 0 486.568 5.701 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O ZINC000000812941 553785379 /nfs/dbraw/zinc/78/53/79/553785379.db2.gz BNABLINVLUQUQD-IVCQMTBJSA-N 0 0 491.385 6.143 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000000828267 553789452 /nfs/dbraw/zinc/78/94/52/553789452.db2.gz RTZVZHXQYWMCCS-NDEPHWFRSA-N 0 0 463.537 6.848 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccs2)cc1OC ZINC000000838592 553792875 /nfs/dbraw/zinc/79/28/75/553792875.db2.gz VMHNWPXHTZNJHO-DNOBIOAJSA-N 0 0 493.625 5.613 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 ZINC000000844580 553794891 /nfs/dbraw/zinc/79/48/91/553794891.db2.gz JKUITKSAURBJBC-XNMGPUDCSA-N 0 0 493.534 6.087 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 ZINC000000844582 553795066 /nfs/dbraw/zinc/79/50/66/553795066.db2.gz JKUITKSAURBJBC-AHKZPQOWSA-N 0 0 493.534 6.087 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4cccs4)cc(C(F)(F)F)n3n1)CCCCC2 ZINC000000845361 553795974 /nfs/dbraw/zinc/79/59/74/553795974.db2.gz DYUDAZWVAHRVEF-UHFFFAOYSA-N 0 0 487.532 5.931 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cc(Br)ccc1O ZINC000000847512 553796488 /nfs/dbraw/zinc/79/64/88/553796488.db2.gz UDWJDMMLGXFQOR-CTNGQTDRSA-N 0 0 450.332 5.197 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000847651 553796633 /nfs/dbraw/zinc/79/66/33/553796633.db2.gz UYIDVDGXEQRZAV-WXVAWEFUSA-N 0 0 458.602 5.313 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000847649 553796688 /nfs/dbraw/zinc/79/66/88/553796688.db2.gz UYIDVDGXEQRZAV-AJTFRIOCSA-N 0 0 458.602 5.313 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000847995 553797013 /nfs/dbraw/zinc/79/70/13/553797013.db2.gz DXFKKXSULLBBRN-DFBJGRDBSA-N 0 0 494.429 6.010 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000847992 553797019 /nfs/dbraw/zinc/79/70/19/553797019.db2.gz DXFKKXSULLBBRN-KBMIEXCESA-N 0 0 494.429 6.010 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000848152 553797199 /nfs/dbraw/zinc/79/71/99/553797199.db2.gz ONKGDFWLPVMZAQ-LXFBAYGMSA-N 0 0 467.540 5.931 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000848154 553797219 /nfs/dbraw/zinc/79/72/19/553797219.db2.gz ONKGDFWLPVMZAQ-FIPFOOKPSA-N 0 0 467.540 5.931 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000853884 553799319 /nfs/dbraw/zinc/79/93/19/553799319.db2.gz BETWZARPZFSNTM-WXVAWEFUSA-N 0 0 484.983 5.840 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000853892 553799366 /nfs/dbraw/zinc/79/93/66/553799366.db2.gz XDQBBUGOILMFQN-GIGWZHCTSA-N 0 0 479.576 5.800 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c(OC)c1OC ZINC000000856558 553800388 /nfs/dbraw/zinc/80/03/88/553800388.db2.gz BIJGBXKJZPATLT-WGDIFIGCSA-N 0 0 490.987 6.345 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1OC ZINC000000856560 553800425 /nfs/dbraw/zinc/80/04/25/553800425.db2.gz BIJGBXKJZPATLT-MRDQGFSESA-N 0 0 490.987 6.345 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000861230 553801901 /nfs/dbraw/zinc/80/19/01/553801901.db2.gz SUQWTUNJJNSLTP-CUBQBAPOSA-N 0 0 464.565 5.229 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000000861405 553802171 /nfs/dbraw/zinc/80/21/71/553802171.db2.gz MHTZYNYKCHSJND-PIKZIKFNSA-N 0 0 487.596 5.551 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(Cl)cc2)cc1 ZINC000000861408 553802185 /nfs/dbraw/zinc/80/21/85/553802185.db2.gz HPIDZCPPFIIHCL-NFQMXDRXSA-N 0 0 492.015 6.196 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000861375 553802191 /nfs/dbraw/zinc/80/21/91/553802191.db2.gz BTOCGHPSDSNZPH-BCHFMIIMSA-N 0 0 477.988 5.893 50 30 JKEARN Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1[N+](=O)[O-] ZINC000000861529 553802389 /nfs/dbraw/zinc/80/23/89/553802389.db2.gz ZIPJUSUJBLFLKU-HFJWLAOPSA-N 0 0 459.933 6.536 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000000861505 553802452 /nfs/dbraw/zinc/80/24/52/553802452.db2.gz WKJGERUUAGCWQB-DCFHFQCYSA-N 0 0 475.585 5.265 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1Cl ZINC000000863540 553803857 /nfs/dbraw/zinc/80/38/57/553803857.db2.gz ZRRYAKYZJSPKEO-SSOJOUAXSA-N 0 0 481.976 5.282 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2cccs2)N3)c1C#N ZINC000000866726 553805958 /nfs/dbraw/zinc/80/59/58/553805958.db2.gz TUPVXPRELFTDSZ-CZUORRHYSA-N 0 0 465.526 5.661 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2cccs2)N3)c1C#N ZINC000000866728 553805968 /nfs/dbraw/zinc/80/59/68/553805968.db2.gz TUPVXPRELFTDSZ-CJNGLKHVSA-N 0 0 465.526 5.661 50 30 JKEARN N#Cc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Cl)cc2)C[C@@H]3C(F)(F)F)cc1 ZINC000000867020 553806889 /nfs/dbraw/zinc/80/68/89/553806889.db2.gz AEVNXVJJHKZGRN-JKSUJKDBSA-N 0 0 480.277 5.974 50 30 JKEARN N#Cc1ccc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Cl)cc2)C[C@H]3C(F)(F)F)cc1 ZINC000000867022 553806893 /nfs/dbraw/zinc/80/68/93/553806893.db2.gz AEVNXVJJHKZGRN-HOTGVXAUSA-N 0 0 480.277 5.974 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000000867312 553807180 /nfs/dbraw/zinc/80/71/80/553807180.db2.gz DAOOKTDKSRSHHO-GYCJOSAFSA-N 0 0 482.458 5.751 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000000870814 553808990 /nfs/dbraw/zinc/80/89/90/553808990.db2.gz SUGRDHWTBXRQRL-SANMLTNESA-N 0 0 461.558 5.114 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000000878335 553814271 /nfs/dbraw/zinc/81/42/71/553814271.db2.gz GHKJJHOYTONAFT-QHCPKHFHSA-N 0 0 479.418 6.000 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000000883214 553820035 /nfs/dbraw/zinc/82/00/35/553820035.db2.gz SCOMXXQNQUNAMJ-SMSORMJASA-N 0 0 468.597 6.807 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(NC(C)=O)cc2)cc1OC ZINC000000883336 553820357 /nfs/dbraw/zinc/82/03/57/553820357.db2.gz WYNCTHVMQVRNRF-ACSYHNTCSA-N 0 0 483.568 5.642 50 30 JKEARN N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)n2-c2ccccc2)cc1 ZINC000000887842 553825889 /nfs/dbraw/zinc/82/58/89/553825889.db2.gz YPMRYAOCQRHEQE-UHFFFAOYSA-N 0 0 475.961 5.102 50 30 JKEARN CC(C)(C)c1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000000900424 553834173 /nfs/dbraw/zinc/83/41/73/553834173.db2.gz PKAPOUCWXRKOIV-UHFFFAOYSA-N 0 0 454.543 5.336 50 30 JKEARN CC[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccco4)cc(C(F)(F)F)n3)sc2C1 ZINC000000902270 553835644 /nfs/dbraw/zinc/83/56/44/553835644.db2.gz MKDPAUUDNOTYDG-LBPRGKRZSA-N 0 0 492.548 5.934 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(F)cc2)cc1 ZINC000000909262 553840978 /nfs/dbraw/zinc/84/09/78/553840978.db2.gz UGFGNXIOYONPMK-CCLHPLFOSA-N 0 0 475.560 5.682 50 30 JKEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Br)C1=C(CC(C)(C)CC1=O)N2 ZINC000000937287 553874607 /nfs/dbraw/zinc/87/46/07/553874607.db2.gz XKAKTMRXIOCMKN-PXAZEXFGSA-N 0 0 488.451 5.624 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc(-c3ccccc3)cc2c1=O ZINC000000947695 553879564 /nfs/dbraw/zinc/87/95/64/553879564.db2.gz NICVHZKRFRBNSB-UHFFFAOYSA-N 0 0 477.611 5.441 50 30 JKEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000000947689 553879637 /nfs/dbraw/zinc/87/96/37/553879637.db2.gz XGCFWHJMKIHXMM-CQSZACIVSA-N 0 0 463.628 5.534 50 30 JKEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)Nc1c(F)cccc1F ZINC000000948824 553879851 /nfs/dbraw/zinc/87/98/51/553879851.db2.gz VYRZRZKXLAVYIQ-UHFFFAOYSA-N 0 0 469.538 5.320 50 30 JKEARN CCOc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccccc1 ZINC000000950981 553881291 /nfs/dbraw/zinc/88/12/91/553881291.db2.gz KBBYGJXTFIFGSB-MUUNZHRXSA-N 0 0 492.579 5.945 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000000952991 553882395 /nfs/dbraw/zinc/88/23/95/553882395.db2.gz PLATXPYMQCWYSC-VWLOTQADSA-N 0 0 463.549 5.572 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccc(C#N)cc1 ZINC000000958561 553884905 /nfs/dbraw/zinc/88/49/05/553884905.db2.gz CXHPJFAISUOYFY-RUZDIDTESA-N 0 0 492.608 5.678 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccc(Cl)cc1 ZINC000000958599 553885092 /nfs/dbraw/zinc/88/50/92/553885092.db2.gz RXJMHWXZYCGADM-FQEVSTJZSA-N 0 0 478.017 5.916 50 30 JKEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)c1 ZINC000000959828 553885632 /nfs/dbraw/zinc/88/56/32/553885632.db2.gz OINMMDQRAFGKIJ-NRFANRHFSA-N 0 0 493.560 5.195 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000000959859 553885732 /nfs/dbraw/zinc/88/57/32/553885732.db2.gz VDPBSAYWMGKSQW-HXUWFJFHSA-N 0 0 493.972 5.009 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000969958 553886949 /nfs/dbraw/zinc/88/69/49/553886949.db2.gz JVPCUOXKHZDKPG-GAJHUEQPSA-N 0 0 466.559 5.217 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1Br ZINC000000976631 553889034 /nfs/dbraw/zinc/88/90/34/553889034.db2.gz XUMZAXQDAJMFEG-UHFFFAOYSA-N 0 0 473.396 5.023 50 30 JKEARN C/N=C1\S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C(=O)N1C ZINC000000979266 553890442 /nfs/dbraw/zinc/89/04/42/553890442.db2.gz FNTLPDCAKQZFHP-FLSMQFACSA-N 0 0 466.006 5.858 50 30 JKEARN CC/N=C1\S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1CC ZINC000000979288 553890467 /nfs/dbraw/zinc/89/04/67/553890467.db2.gz AAYMTICWZHKWOE-ZZSQQICMSA-N 0 0 475.408 5.349 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000985524 553893208 /nfs/dbraw/zinc/89/32/08/553893208.db2.gz FXMSWDFGLPNXHJ-UHFFFAOYSA-N 0 0 471.597 6.291 50 30 biogenic,in-vitro JKEARN COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cn(C)nc3C)C3=C2CC(C)(C)CC3=O)cc1 ZINC000000985523 553893211 /nfs/dbraw/zinc/89/32/11/553893211.db2.gz OWMHDKIOISYPCS-UHFFFAOYSA-N 0 0 473.617 5.627 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(SC)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000000989271 553894123 /nfs/dbraw/zinc/89/41/23/553894123.db2.gz NZRADQQRTGLGJU-PBWSGDRGSA-N 0 0 477.589 5.827 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccc(Br)cc2)o1 ZINC000000994270 553896533 /nfs/dbraw/zinc/89/65/33/553896533.db2.gz IVYTWYDQSTVDGF-DEOSSOPVSA-N 0 0 463.375 6.931 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@@H]2c1ccco1 ZINC000000997062 553897968 /nfs/dbraw/zinc/89/79/68/553897968.db2.gz MRUIARCXIJNIIQ-XMMPIXPASA-N 0 0 491.385 6.499 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc2c(c1)OCO2 ZINC000001001005 553898517 /nfs/dbraw/zinc/89/85/17/553898517.db2.gz ICCZXIFLCSJLMY-NRFANRHFSA-N 0 0 458.436 5.121 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc2c(c1)OCO2 ZINC000001001004 553898539 /nfs/dbraw/zinc/89/85/39/553898539.db2.gz ICCZXIFLCSJLMY-OAQYLSRUSA-N 0 0 458.436 5.121 50 30 JKEARN Cc1ccsc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000001002420 553898864 /nfs/dbraw/zinc/89/88/64/553898864.db2.gz LCIHBDHIEMSISD-IBVKSMDESA-N 0 0 469.610 5.760 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1 ZINC000001002999 553898869 /nfs/dbraw/zinc/89/88/69/553898869.db2.gz KDRSFIYIQLGMGQ-HSZRJFAPSA-N 0 0 475.463 5.408 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C(C)=O)c3)n2)cc1 ZINC000001010141 553899554 /nfs/dbraw/zinc/89/95/54/553899554.db2.gz KOKVENHEUOLBMM-UHFFFAOYSA-N 0 0 485.487 5.581 50 30 JKEARN N#C[C@@H](c1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)c1sc2ccccc2c1Cl ZINC000001026623 553900759 /nfs/dbraw/zinc/90/07/59/553900759.db2.gz SGZOEMMNTPHRDE-IBGZPJMESA-N 0 0 460.942 6.191 50 30 JKEARN COc1cc(Br)c(Br)c(/C=N/c2ccc(Br)cc2)c1O ZINC000001028013 553900793 /nfs/dbraw/zinc/90/07/93/553900793.db2.gz ATMJMKDZXWFASW-CNHKJKLMSA-N 0 0 463.951 5.439 50 30 JKEARN CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000001030255 553900801 /nfs/dbraw/zinc/90/08/01/553900801.db2.gz ULKQQMFFQWCDKA-ZVHZXABRSA-N 0 0 464.323 5.489 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2Br)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21 ZINC000001029510 553900804 /nfs/dbraw/zinc/90/08/04/553900804.db2.gz PIIQUNLUHQQGEO-GVAUOCQISA-N 0 0 480.365 5.733 50 30 JKEARN COc1ccc(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)cc1 ZINC000001030286 553900810 /nfs/dbraw/zinc/90/08/10/553900810.db2.gz HUKDFIRKQAPXHL-BHGWPJFGSA-N 0 0 451.276 5.745 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2Br)[C@@H](C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N21 ZINC000001029517 553900815 /nfs/dbraw/zinc/90/08/15/553900815.db2.gz UGEPNSVAQNRUSN-DSNGMDLFSA-N 0 0 480.365 5.733 50 30 JKEARN COc1ccc(CCNc2ccc(C(F)(F)F)cc2/N=C/c2ccc([N+](=O)[O-])s2)cc1OC ZINC000001033183 553901081 /nfs/dbraw/zinc/90/10/81/553901081.db2.gz TVGFUMNOYFOOAP-UVHMKAGCSA-N 0 0 479.480 6.098 50 30 JKEARN C=CCn1c(SCC(C)=O)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N ZINC000001034696 553901126 /nfs/dbraw/zinc/90/11/26/553901126.db2.gz CLFZAONZVVNOAC-UHFFFAOYSA-N 0 0 471.542 5.463 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000001055029 553901806 /nfs/dbraw/zinc/90/18/06/553901806.db2.gz OHKLIOWMGRBWJC-IEEVUCOHSA-N 0 0 459.380 5.282 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3O)cc2s1)Nc1ccccc1 ZINC000001057999 553902412 /nfs/dbraw/zinc/90/24/12/553902412.db2.gz FDSLGRRNMPJGLN-WYMPLXKRSA-N 0 0 498.427 6.246 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000001063140 553903462 /nfs/dbraw/zinc/90/34/62/553903462.db2.gz XFHYVCDDYXHKIV-DFHRPNOPSA-N 0 0 499.994 6.151 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1OC(C)C ZINC000001062645 553903471 /nfs/dbraw/zinc/90/34/71/553903471.db2.gz YYEHPEMJAVSDMI-VVHBXYOFSA-N 0 0 464.562 5.103 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1cccc(Br)c1 ZINC000001065079 553903644 /nfs/dbraw/zinc/90/36/44/553903644.db2.gz IQMDCQBFMLLWJG-NYHFZMIOSA-N 0 0 486.793 5.637 50 30 JKEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001066140 553903713 /nfs/dbraw/zinc/90/37/13/553903713.db2.gz YZUUMMSVFPNMLT-QHCPKHFHSA-N 0 0 462.933 5.198 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 ZINC000001069895 553903995 /nfs/dbraw/zinc/90/39/95/553903995.db2.gz QMRWQLBKGNDXKA-OKPNVDCHSA-N 0 0 467.953 5.640 50 30 JKEARN C=CCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1cccc(Br)c1 ZINC000001069460 553904012 /nfs/dbraw/zinc/90/40/12/553904012.db2.gz DCURNQBQRBZWTF-UHFFFAOYSA-N 0 0 453.365 5.027 50 30 biogenic,in-vitro JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000001067176 553904029 /nfs/dbraw/zinc/90/40/29/553904029.db2.gz RTJGRENTVWAYTB-NYHFZMIOSA-N 0 0 475.894 5.893 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000001074490 553904212 /nfs/dbraw/zinc/90/42/12/553904212.db2.gz LQVCBGAVRGZZBT-UUOWRZLLSA-N 0 0 484.518 5.306 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(CC)cc2)cc1OC ZINC000001077074 553904535 /nfs/dbraw/zinc/90/45/35/553904535.db2.gz AATXTCNVLPMBCK-SMSORMJASA-N 0 0 468.597 6.636 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccccc1OC ZINC000001077056 553904561 /nfs/dbraw/zinc/90/45/61/553904561.db2.gz NONJCZAGLDBDLF-UHFFFAOYSA-N 0 0 472.570 5.663 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1OC ZINC000001077055 553904564 /nfs/dbraw/zinc/90/45/64/553904564.db2.gz CSXZRLLSQTYTCJ-UHFFFAOYSA-N 0 0 482.915 5.543 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(CC)cc2)cc1OC ZINC000001077064 553904576 /nfs/dbraw/zinc/90/45/76/553904576.db2.gz AATXTCNVLPMBCK-RCRUUEGKSA-N 0 0 468.597 6.636 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O ZINC000001077138 553904603 /nfs/dbraw/zinc/90/46/03/553904603.db2.gz PUFAQFAATXWXFI-ZLOXQWCVSA-N 0 0 452.963 6.095 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000001077381 553904889 /nfs/dbraw/zinc/90/48/89/553904889.db2.gz LKPXHHSAIDRBPY-WRONEBCDSA-N 0 0 499.567 6.290 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1OC(C)=O ZINC000001077660 553904963 /nfs/dbraw/zinc/90/49/63/553904963.db2.gz DCCJNLBRFIXPMV-KCWXNJEJSA-N 0 0 468.553 5.908 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000001077374 553904969 /nfs/dbraw/zinc/90/49/69/553904969.db2.gz LKPXHHSAIDRBPY-AFJIDDCJSA-N 0 0 499.567 6.290 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccccc1I)c1c(ccc3ncccc31)N2 ZINC000001078206 553905120 /nfs/dbraw/zinc/90/51/20/553905120.db2.gz KAUQWZKYRUUTHE-OAQYLSRUSA-N 0 0 452.295 5.404 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@H]2c1cccc(Cl)c1Cl ZINC000001080873 553905622 /nfs/dbraw/zinc/90/56/22/553905622.db2.gz URPMGOHDNVOEIS-AWEZNQCLSA-N 0 0 450.312 6.435 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000001082703 553905919 /nfs/dbraw/zinc/90/59/19/553905919.db2.gz CUYMSKZDAIEZDM-XMMPIXPASA-N 0 0 497.632 5.582 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Oc2ccccc2)cc1 ZINC000001100524 553907816 /nfs/dbraw/zinc/90/78/16/553907816.db2.gz LCSRUBGHJSLLPX-QHCPKHFHSA-N 0 0 457.507 5.912 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000001100577 553907886 /nfs/dbraw/zinc/90/78/86/553907886.db2.gz ZJPAETJNKNSBHC-RUZDIDTESA-N 0 0 469.493 5.316 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000001101423 553908099 /nfs/dbraw/zinc/90/80/99/553908099.db2.gz YQOVYPRIIHXGRQ-SBGXGKRISA-N 0 0 491.544 5.023 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000001101424 553908157 /nfs/dbraw/zinc/90/81/57/553908157.db2.gz YQOVYPRIIHXGRQ-PNJMJVHGSA-N 0 0 491.544 5.023 50 30 JKEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2cccs2)/C(=N/c2ccc(F)cc2)S1 ZINC000001101405 553908163 /nfs/dbraw/zinc/90/81/63/553908163.db2.gz BCIGMWSOEHDIFD-KHUIZHDGSA-N 0 0 469.563 5.056 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1cccnc1 ZINC000001105431 553908431 /nfs/dbraw/zinc/90/84/31/553908431.db2.gz ZABNKQBQGXTUDP-UHFFFAOYSA-N 0 0 498.637 5.842 50 30 JKEARN O=C1CCCC2=C1C(c1ccc(OCc3c(Cl)cccc3Cl)cc1)C1=C(CCCC1=O)N2 ZINC000001109843 553909165 /nfs/dbraw/zinc/90/91/65/553909165.db2.gz PUQBMGTXJOTCLZ-UHFFFAOYSA-N 0 0 468.380 6.273 50 30 JKEARN COc1cc([C@H]2c3c(ccc4ccccc43)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O ZINC000001113898 553910477 /nfs/dbraw/zinc/91/04/77/553910477.db2.gz DLSANLRVIJLROI-VWLOTQADSA-N 0 0 471.553 5.983 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc2c1OCO2 ZINC000001116370 553910570 /nfs/dbraw/zinc/91/05/70/553910570.db2.gz GHPQKXZPMXJMQP-UHFFFAOYSA-N 0 0 469.581 6.306 50 30 JKEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccc(F)cc1 ZINC000001117909 553910817 /nfs/dbraw/zinc/91/08/17/553910817.db2.gz RJUKOOWSLHKEOV-ILBGXUMGSA-N 0 0 473.500 5.375 50 30 JKEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 ZINC000001117732 553910895 /nfs/dbraw/zinc/91/08/95/553910895.db2.gz OFLMAAVELDODPY-UHFFFAOYSA-N 0 0 491.642 5.226 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000001119906 553911106 /nfs/dbraw/zinc/91/11/06/553911106.db2.gz RFJSMZITCZXKLY-QHCPKHFHSA-N 0 0 457.507 5.912 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(C)c(Cl)c1 ZINC000001123637 553912526 /nfs/dbraw/zinc/91/25/26/553912526.db2.gz NJBYUQCPUCPIOT-UHFFFAOYSA-N 0 0 495.805 5.725 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000001122755 553912542 /nfs/dbraw/zinc/91/25/42/553912542.db2.gz QUJOQIBJTDLTLH-UHFFFAOYSA-N 0 0 484.375 5.623 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2cccs2)cc1 ZINC000001125755 553913201 /nfs/dbraw/zinc/91/32/01/553913201.db2.gz MYPHITKDWUVLHC-PPHZAIPVSA-N 0 0 485.609 5.460 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000001129914 553913978 /nfs/dbraw/zinc/91/39/78/553913978.db2.gz TUPBOUDSVWWTOV-VOIUYBSRSA-N 0 0 451.950 5.780 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000001130124 553913999 /nfs/dbraw/zinc/91/39/99/553913999.db2.gz WPYQLUMOVUSOSN-XHCCPWGMSA-N 0 0 489.543 5.402 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000001129928 553914012 /nfs/dbraw/zinc/91/40/12/553914012.db2.gz AUOOXSVONNLMAC-WXTAPIANSA-N 0 0 475.541 5.246 50 30 JKEARN C=CCn1c(SCCC(=O)Nc2cccc(OC)c2)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000001130665 553914527 /nfs/dbraw/zinc/91/45/27/553914527.db2.gz VTQVDFJZXOARNX-UHFFFAOYSA-N 0 0 495.601 5.580 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@H]1c1cccc(Br)c1 ZINC000001132695 553914825 /nfs/dbraw/zinc/91/48/25/553914825.db2.gz GWTZYHFSJUHYIZ-KOSHJBKYSA-N 0 0 496.401 5.382 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)c(Br)c1 ZINC000001140904 553915552 /nfs/dbraw/zinc/91/55/52/553915552.db2.gz ZJKKBWOAIPPDDE-RBZFPXEDSA-N 0 0 476.367 5.184 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001140766 553915618 /nfs/dbraw/zinc/91/56/18/553915618.db2.gz LZOWUIOBRYZYPC-XDHUDOTRSA-N 0 0 468.018 6.249 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001140764 553915672 /nfs/dbraw/zinc/91/56/72/553915672.db2.gz LZOWUIOBRYZYPC-OSPHWJPCSA-N 0 0 468.018 6.249 50 30 JKEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccsc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001141033 553915673 /nfs/dbraw/zinc/91/56/73/553915673.db2.gz NWWSKWRTDHVZIK-MHECFPHRSA-N 0 0 467.656 6.437 50 30 JKEARN CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001141032 553915680 /nfs/dbraw/zinc/91/56/80/553915680.db2.gz NWWSKWRTDHVZIK-KOSHJBKYSA-N 0 0 467.656 6.437 50 30 JKEARN C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O ZINC000001148199 553916442 /nfs/dbraw/zinc/91/64/42/553916442.db2.gz CHBQXEPFAFUVJC-YVLHZVERSA-N 0 0 463.298 5.150 50 30 JKEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000001148000 553916483 /nfs/dbraw/zinc/91/64/83/553916483.db2.gz VWBWYTIBPZSSAF-DCFHFQCYSA-N 0 0 498.604 5.845 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1 ZINC000001156207 553918915 /nfs/dbraw/zinc/91/89/15/553918915.db2.gz MXGHLBYJKISTFE-MRDQGFSESA-N 0 0 463.599 5.604 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)cc1 ZINC000001155732 553918943 /nfs/dbraw/zinc/91/89/43/553918943.db2.gz GWNXJWUWKPZVMT-XHCCPWGMSA-N 0 0 473.569 5.248 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl ZINC000001156722 553918976 /nfs/dbraw/zinc/91/89/76/553918976.db2.gz KTGJPUUJJHWTPG-UHFFFAOYSA-N 0 0 478.972 6.446 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001156068 553918982 /nfs/dbraw/zinc/91/89/82/553918982.db2.gz HJJCPWIUDNTIGO-AVRWGWEMSA-N 0 0 461.608 5.915 50 30 JKEARN O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1cccc(F)c1)C1=C(CCCC1=O)O2 ZINC000001157934 553919328 /nfs/dbraw/zinc/91/93/28/553919328.db2.gz HBSRLTNAAGBUCL-UHFFFAOYSA-N 0 0 452.909 6.186 50 30 JKEARN O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)O2 ZINC000001158615 553919474 /nfs/dbraw/zinc/91/94/74/553919474.db2.gz UMMNZZKVCLRPHD-UHFFFAOYSA-N 0 0 479.916 5.955 50 30 JKEARN C=CCn1c(Cc2cccc3ccccc32)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 ZINC000001160225 553919634 /nfs/dbraw/zinc/91/96/34/553919634.db2.gz XFEORNFSIJJBEV-UHFFFAOYSA-N 0 0 456.571 5.142 50 30 JKEARN CCOc1cc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3ccccc3N2C=O)ccc1O ZINC000001165521 553920407 /nfs/dbraw/zinc/92/04/07/553920407.db2.gz MQGXRUKDKNWIJF-WRONEBCDSA-N 0 0 484.552 5.330 50 30 JKEARN CCOc1cc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3ccccc3N2C=O)ccc1O ZINC000001165522 553920436 /nfs/dbraw/zinc/92/04/36/553920436.db2.gz MQGXRUKDKNWIJF-AFJIDDCJSA-N 0 0 484.552 5.330 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)ccc1OC(C)=O ZINC000001168197 553921545 /nfs/dbraw/zinc/92/15/45/553921545.db2.gz AVZRCILQGOVJDE-XBBWARJSSA-N 0 0 498.535 5.329 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@H](c1cccs1)N2 ZINC000001168252 553921562 /nfs/dbraw/zinc/92/15/62/553921562.db2.gz AANQTWKXJIIULJ-ZTOMLWHTSA-N 0 0 476.601 6.959 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Br ZINC000001168437 553921920 /nfs/dbraw/zinc/92/19/20/553921920.db2.gz IHTJBLFKLOOBPO-HFJWLAOPSA-N 0 0 475.386 6.437 50 30 JKEARN COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c1OC ZINC000001168455 553921940 /nfs/dbraw/zinc/92/19/40/553921940.db2.gz WGHVQTBSOJWSKZ-YHAMSUFESA-N 0 0 460.961 6.337 50 30 JKEARN O=C1c2ccccc2C(=O)C1=C1c2ccccc2C(=O)[C@@H]1C1c2ccccc2Oc2ccccc21 ZINC000001176245 553926294 /nfs/dbraw/zinc/92/62/94/553926294.db2.gz LPJCSVKAGSSMIL-HHHXNRCGSA-N 0 0 454.481 6.270 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 ZINC000001175886 553926313 /nfs/dbraw/zinc/92/63/13/553926313.db2.gz HGYDRODTXMLDGQ-JOCHJYFZSA-N 0 0 472.482 6.087 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000001176316 553926344 /nfs/dbraw/zinc/92/63/44/553926344.db2.gz LQJCHOLXGXNPDS-PIIWDFAUSA-N 0 0 482.555 5.835 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000001177692 553927141 /nfs/dbraw/zinc/92/71/41/553927141.db2.gz MCNRWNDKGYIISC-HSZRJFAPSA-N 0 0 464.537 5.086 50 30 JKEARN CC(C)CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccc(F)c1 ZINC000001178928 553928072 /nfs/dbraw/zinc/92/80/72/553928072.db2.gz RUWOUDIQLMMZAB-RCRUUEGKSA-N 0 0 468.572 6.772 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001182065 553929421 /nfs/dbraw/zinc/92/94/21/553929421.db2.gz YNHRTDLBKINQBA-XRHLQHRESA-N 0 0 471.513 5.592 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000001186068 553930594 /nfs/dbraw/zinc/93/05/94/553930594.db2.gz MUKMFQBGGUXOAW-JOCHJYFZSA-N 0 0 494.341 5.249 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001201196 553931347 /nfs/dbraw/zinc/93/13/47/553931347.db2.gz PYUVLCIZCNALHK-CRICUBBOSA-N 0 0 479.960 5.382 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000001199102 553931383 /nfs/dbraw/zinc/93/13/83/553931383.db2.gz GVTYCMUGGLAXPI-QFIPXVFZSA-N 0 0 483.442 5.506 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000001201226 553931475 /nfs/dbraw/zinc/93/14/75/553931475.db2.gz MJOXXALMDIVQFV-FUFSCUOVSA-N 0 0 479.576 5.800 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Br)c1 ZINC000001201326 553931491 /nfs/dbraw/zinc/93/14/91/553931491.db2.gz RNZHJYXIRTXJMA-FDDCHVKYSA-N 0 0 466.375 5.374 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(SC)cc2)cc1 ZINC000001201600 553931895 /nfs/dbraw/zinc/93/18/95/553931895.db2.gz PTPFFRVDOHSKSC-VWLOTQADSA-N 0 0 477.626 5.765 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000001201791 553931916 /nfs/dbraw/zinc/93/19/16/553931916.db2.gz CSHZULPLQVAHQC-WXVAWEFUSA-N 0 0 473.569 5.173 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2cccc(F)c2)cc1 ZINC000001201728 553931959 /nfs/dbraw/zinc/93/19/59/553931959.db2.gz AZQRADFHUDGCHG-BTYSJIOQSA-N 0 0 497.566 5.939 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(Cl)c2)cc1 ZINC000001202563 553932160 /nfs/dbraw/zinc/93/21/60/553932160.db2.gz VDDCMQWGQJLOEJ-KBMIEXCESA-N 0 0 465.977 5.662 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001202354 553932226 /nfs/dbraw/zinc/93/22/26/553932226.db2.gz LOFTYZRHDQKATO-FNZWTVRRSA-N 0 0 472.541 5.442 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC ZINC000001203295 553932242 /nfs/dbraw/zinc/93/22/42/553932242.db2.gz MVMLAIXRVATISP-DCFHFQCYSA-N 0 0 487.596 5.551 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000001202393 553932282 /nfs/dbraw/zinc/93/22/82/553932282.db2.gz QNJXZXJZTATTCA-HSZRJFAPSA-N 0 0 472.368 5.713 50 30 JKEARN Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000001205247 553932702 /nfs/dbraw/zinc/93/27/02/553932702.db2.gz MVASXTMGMWKCKG-UHFFFAOYSA-N 0 0 455.598 6.591 50 30 biogenic,in-vitro JKEARN COc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000001204122 553932732 /nfs/dbraw/zinc/93/27/32/553932732.db2.gz IFRULVALOPGXBF-BVZFJXPGSA-N 0 0 465.977 5.662 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1 ZINC000001213015 553933113 /nfs/dbraw/zinc/93/31/13/553933113.db2.gz LILXGZRURPDBBC-MYUZEXMDSA-N 0 0 475.585 5.584 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000001213364 553933347 /nfs/dbraw/zinc/93/33/47/553933347.db2.gz XSHJVDGRRMZQKS-LJAQVGFWSA-N 0 0 479.576 5.977 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(OCc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000001213360 553933400 /nfs/dbraw/zinc/93/34/00/553933400.db2.gz XSHJVDGRRMZQKS-GDLZYMKVSA-N 0 0 479.576 5.977 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000001219483 553934306 /nfs/dbraw/zinc/93/43/06/553934306.db2.gz FYBTVGHYPAZBBP-DSSBQZGFSA-N 0 0 485.536 5.285 50 30 JKEARN CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(Br)cc1 ZINC000001246464 553937390 /nfs/dbraw/zinc/93/73/90/553937390.db2.gz UTGXJXVIIROKDX-UHFFFAOYSA-N 0 0 477.362 5.669 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@@H](c3ccccc3[N+](=O)[O-])C12 ZINC000001283758 553940104 /nfs/dbraw/zinc/94/01/04/553940104.db2.gz GSWXONJUFBBRCR-FQEVSTJZSA-N 0 0 467.938 5.154 50 30 JKEARN COc1ccc(-c2oc3c(C)cc(C)cc3c(=O)c2OCC(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000001287418 553940159 /nfs/dbraw/zinc/94/01/59/553940159.db2.gz CSTQFQQUMUFLPH-UHFFFAOYSA-N 0 0 488.565 5.653 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(OC(=O)c2ccc(C)cc2)c1 ZINC000001304925 553941055 /nfs/dbraw/zinc/94/10/55/553941055.db2.gz FVCMKJBPRIQIIM-VWLOTQADSA-N 0 0 479.532 5.346 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC(Sc2ccccn2)=C1CS(=O)(=O)c1ccccc1 ZINC000001405113 553966263 /nfs/dbraw/zinc/96/62/63/553966263.db2.gz KKLCSPGHTAQTHB-GOSISDBHSA-N 0 0 470.015 5.702 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccc(Cl)c1 ZINC000001409585 553966562 /nfs/dbraw/zinc/96/65/62/553966562.db2.gz OXZYGFKXDFQNSL-PBBNMVCDSA-N 0 0 471.000 6.959 50 30 JKEARN Cc1ccc2c(c1)N(C(=O)C(C)C)[C@@H](c1ccc(F)cc1)C1C(=O)C[C@H](c3ccccc3)CC1=N2 ZINC000001409179 553966632 /nfs/dbraw/zinc/96/66/32/553966632.db2.gz MTMONHXDULPPHE-MNNSJKJDSA-N 0 0 468.572 6.691 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000001409688 553966673 /nfs/dbraw/zinc/96/66/73/553966673.db2.gz HVPOIIKPYHIFOH-OOWIMERYSA-N 0 0 470.572 6.901 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cc1 ZINC000001411033 553966841 /nfs/dbraw/zinc/96/68/41/553966841.db2.gz YYRNXJGGCXRWMK-SANMLTNESA-N 0 0 484.527 5.527 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(F)c2)cc1 ZINC000001411035 553966852 /nfs/dbraw/zinc/96/68/52/553966852.db2.gz HUCBYHRHFBNAMN-SANMLTNESA-N 0 0 484.527 5.527 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2)cc1 ZINC000001411019 553966859 /nfs/dbraw/zinc/96/68/59/553966859.db2.gz WCZHKFOQEHNLIV-SANMLTNESA-N 0 0 466.537 5.388 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C)cc2)cc1 ZINC000001411021 553966874 /nfs/dbraw/zinc/96/68/74/553966874.db2.gz AAEUVVQFSKNLLW-MHZLTWQESA-N 0 0 480.564 5.696 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000001411042 553966947 /nfs/dbraw/zinc/96/69/47/553966947.db2.gz OFSKFBFNGMVSQV-MUUNZHRXSA-N 0 0 494.591 5.950 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1 ZINC000001413471 553967763 /nfs/dbraw/zinc/96/77/63/553967763.db2.gz JCXGAQSTZULLTO-XMMPIXPASA-N 0 0 491.374 6.296 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(F)c2)cc1 ZINC000001413499 553967850 /nfs/dbraw/zinc/96/78/50/553967850.db2.gz XPRYQVFUXZBLIQ-RUZDIDTESA-N 0 0 470.500 5.137 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(OC)cc2)cc1 ZINC000001413490 553967930 /nfs/dbraw/zinc/96/79/30/553967930.db2.gz KCFWNLTVCFJWSH-SANMLTNESA-N 0 0 482.536 5.006 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C)cc2)cc1 ZINC000001413488 553967968 /nfs/dbraw/zinc/96/79/68/553967968.db2.gz PJWVZSPKWRBPFV-SANMLTNESA-N 0 0 466.537 5.306 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001413505 553968352 /nfs/dbraw/zinc/96/83/52/553968352.db2.gz XSUXYGHMEZAHEB-HHHXNRCGSA-N 0 0 480.564 5.560 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2Cl)cc1 ZINC000001414694 553968369 /nfs/dbraw/zinc/96/83/69/553968369.db2.gz PSTSUYMCPSEJOD-RUZDIDTESA-N 0 0 470.956 5.951 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000001414691 553968380 /nfs/dbraw/zinc/96/83/80/553968380.db2.gz HCDJRTYAMDQHCV-VWLOTQADSA-N 0 0 470.956 5.951 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(F)c2)cc1 ZINC000001414697 553968385 /nfs/dbraw/zinc/96/83/85/553968385.db2.gz JJMXHFMBFKQULN-VWLOTQADSA-N 0 0 454.501 5.436 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000001414706 553968602 /nfs/dbraw/zinc/96/86/02/553968602.db2.gz MWQCGWXPEWYRQM-MUUNZHRXSA-N 0 0 478.592 6.421 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000001414738 553968652 /nfs/dbraw/zinc/96/86/52/553968652.db2.gz MJCJXZJRGKCAAP-RUZDIDTESA-N 0 0 470.500 5.137 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414718 553968672 /nfs/dbraw/zinc/96/86/72/553968672.db2.gz JMTWKHXABFPZKX-HHHXNRCGSA-N 0 0 480.564 5.696 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000001414785 553969088 /nfs/dbraw/zinc/96/90/88/553969088.db2.gz UIHIJFFJTYPQOD-QHCPKHFHSA-N 0 0 457.917 5.037 50 30 JKEARN CSc1nnc(N2C(=O)C[C@H](c3cccc(Cl)c3Cl)C3=C2CC(C)(C)CC3=O)s1 ZINC000001422417 553969395 /nfs/dbraw/zinc/96/93/95/553969395.db2.gz VGPKAJOKVWHUQL-LLVKDONJSA-N 0 0 468.431 5.731 50 30 JKEARN CCOc1ccc(CC(=O)C2=C(Nc3cccc(OC)c3)CC(C)(C)CC2=O)cc1OCC ZINC000001421801 553969454 /nfs/dbraw/zinc/96/94/54/553969454.db2.gz JJRUZXNZWDGOAV-UHFFFAOYSA-N 0 0 451.563 5.360 50 30 JKEARN COc1cccc(-c2nc3cc(/N=C/c4cc(Br)cc(OC)c4O)ccc3o2)c1 ZINC000001424050 553969773 /nfs/dbraw/zinc/96/97/73/553969773.db2.gz FMKVNBOOPLWIGZ-WYMPLXKRSA-N 0 0 453.292 5.731 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1 ZINC000001423037 553969887 /nfs/dbraw/zinc/96/98/87/553969887.db2.gz RHCBCRTWGXDZAV-HNNXBMFYSA-N 0 0 488.059 6.073 50 30 JKEARN COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000001429656 553970222 /nfs/dbraw/zinc/97/02/22/553970222.db2.gz XYASTTIAYPOZBE-SFHVURJKSA-N 0 0 490.625 5.679 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001428004 553970239 /nfs/dbraw/zinc/97/02/39/553970239.db2.gz QUZDJHDTKHYGFL-PUAOIOHZSA-N 0 0 459.546 5.283 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001427724 553970265 /nfs/dbraw/zinc/97/02/65/553970265.db2.gz IAYJJFAVIVXEEW-CJAUYULYSA-N 0 0 458.558 5.888 50 30 JKEARN CSc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001429672 553970481 /nfs/dbraw/zinc/97/04/81/553970481.db2.gz KCSGYQOMAGEOLS-IBGZPJMESA-N 0 0 476.667 6.384 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3cccc(Cl)c3)C3=C1CCCC3=O)CCCCCC2 ZINC000001429680 553970488 /nfs/dbraw/zinc/97/04/88/553970488.db2.gz CLKJIBKPBBCXHA-IBGZPJMESA-N 0 0 465.018 6.460 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C1CCCC3=O)CCCCCC2 ZINC000001429683 553970489 /nfs/dbraw/zinc/97/04/89/553970489.db2.gz ZGLULENQMAPBQK-LJQANCHMSA-N 0 0 475.570 5.715 50 30 JKEARN COc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c(OC)c1 ZINC000001429753 553970518 /nfs/dbraw/zinc/97/05/18/553970518.db2.gz NAGDWUUBQBSHGK-HXUWFJFHSA-N 0 0 490.625 5.824 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CCC2 ZINC000001429729 553970541 /nfs/dbraw/zinc/97/05/41/553970541.db2.gz GBQHBLAMBHFCGH-LJQANCHMSA-N 0 0 460.599 5.815 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3c(F)cccc3Cl)C3=C1CCCC3=O)CCCC2 ZINC000001430894 553970881 /nfs/dbraw/zinc/97/08/81/553970881.db2.gz CKACDUQZGAJLSQ-CQSZACIVSA-N 0 0 454.954 5.819 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccc4ccccc4c3)C3=C1CCCC3=O)CCCC2 ZINC000001430720 553970899 /nfs/dbraw/zinc/97/08/99/553970899.db2.gz WQMCLNLEYLKKKR-NRFANRHFSA-N 0 0 452.579 6.179 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3c(F)cccc3Cl)C3=C1CCCC3=O)CCCCC2 ZINC000001430167 553970917 /nfs/dbraw/zinc/97/09/17/553970917.db2.gz ICVWKRQELYVTEP-HNNXBMFYSA-N 0 0 468.981 6.209 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2 ZINC000001430155 553970920 /nfs/dbraw/zinc/97/09/20/553970920.db2.gz MSOUBYRSXHKDLJ-IBGZPJMESA-N 0 0 474.626 6.061 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(Cl)c1 ZINC000001431222 553971136 /nfs/dbraw/zinc/97/11/36/553971136.db2.gz IINUICUEPWMUFS-WINIVTDRSA-N 0 0 492.015 6.196 50 30 JKEARN Cc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000001432341 553971151 /nfs/dbraw/zinc/97/11/51/553971151.db2.gz DWXLBRPSSMKUAS-HXUWFJFHSA-N 0 0 458.627 6.361 50 30 JKEARN Oc1c(F)cccc1/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000001434401 553971421 /nfs/dbraw/zinc/97/14/21/553971421.db2.gz DERMLEQKKJGCNX-FOKLQQMPSA-N 0 0 458.230 5.695 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001434647 553971462 /nfs/dbraw/zinc/97/14/62/553971462.db2.gz XFUZTVNXZJIDET-JIPXPUAJSA-N 0 0 487.596 6.035 50 30 JKEARN CCOc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000001433801 553971477 /nfs/dbraw/zinc/97/14/77/553971477.db2.gz SAFUDTIVEMFAPO-RIYROBCRSA-N 0 0 498.582 6.039 50 30 JKEARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=Nc4ccc(O)cc4)c4ccccc4C3c3ccccc32)cc1 ZINC000001433979 553971491 /nfs/dbraw/zinc/97/14/91/553971491.db2.gz PJEHYLWIUTWMAH-QLELHQPMSA-N 0 0 484.555 5.654 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1O ZINC000001435134 553971795 /nfs/dbraw/zinc/97/17/95/553971795.db2.gz YBBYVKILRLJPTE-BRJLIKDPSA-N 0 0 451.320 6.339 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC ZINC000001438601 553972048 /nfs/dbraw/zinc/97/20/48/553972048.db2.gz XVAWPWPFYDYWLJ-DWXRJYCRSA-N 0 0 491.584 5.026 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O ZINC000001438094 553972089 /nfs/dbraw/zinc/97/20/89/553972089.db2.gz FGSYIARSMXGJTE-QUGAMOGWSA-N 0 0 460.961 6.424 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000001440051 553972399 /nfs/dbraw/zinc/97/23/99/553972399.db2.gz PNNPWRDWIKFQGU-JMQGSBJISA-N 0 0 486.568 5.701 50 30 JKEARN C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000001439965 553972457 /nfs/dbraw/zinc/97/24/57/553972457.db2.gz YVOLFDIJTCHVMU-UHFFFAOYSA-N 0 0 462.406 5.422 50 30 JKEARN C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000001439964 553972466 /nfs/dbraw/zinc/97/24/66/553972466.db2.gz XNBIEKCOXJFRTJ-UHFFFAOYSA-N 0 0 462.406 5.422 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2)s1 ZINC000001445903 553973051 /nfs/dbraw/zinc/97/30/51/553973051.db2.gz UZLVTWYOZFTELE-MRXNPFEDSA-N 0 0 453.614 5.420 50 30 aggregator JKEARN O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1 ZINC000001446022 553973334 /nfs/dbraw/zinc/97/33/34/553973334.db2.gz PTOCMKNTLQCZCJ-KRWDZBQOSA-N 0 0 482.030 6.011 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1 ZINC000001445960 553973373 /nfs/dbraw/zinc/97/33/73/553973373.db2.gz OHTYWRPRVONGKR-CQSZACIVSA-N 0 0 488.059 6.073 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3ccccc3)sc2c1 ZINC000001450710 553973582 /nfs/dbraw/zinc/97/35/82/553973582.db2.gz ZGDRRRYCWMFJNI-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(O)c2)c1 ZINC000001450559 553973616 /nfs/dbraw/zinc/97/36/16/553973616.db2.gz MGVJPVJZEXWUMN-HSZRJFAPSA-N 0 0 486.549 5.410 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000001450621 553973752 /nfs/dbraw/zinc/97/37/52/553973752.db2.gz YGDFLKVWEZJSJD-HSZRJFAPSA-N 0 0 470.550 5.650 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000001456270 553974448 /nfs/dbraw/zinc/97/44/48/553974448.db2.gz BKATUEUKQNGGGU-HOYKHHGWSA-N 0 0 451.588 5.318 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001456170 553974512 /nfs/dbraw/zinc/97/45/12/553974512.db2.gz QQBXBWOSIILNOU-LXFBAYGMSA-N 0 0 465.549 5.497 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccc(C)cc4N(C(C)=O)[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000001457565 553974730 /nfs/dbraw/zinc/97/47/30/553974730.db2.gz UIQQUBWXZRSVHQ-LGGPFLRQSA-N 0 0 470.544 6.063 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC(=O)c2ccccc2)cc1 ZINC000001456741 553974746 /nfs/dbraw/zinc/97/47/46/553974746.db2.gz SNOACPFQYANWBS-XMMPIXPASA-N 0 0 465.505 5.037 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C2CC2)cc1 ZINC000001457570 553974756 /nfs/dbraw/zinc/97/47/56/553974756.db2.gz SEWLZWCMMICNJR-YUDQIZAISA-N 0 0 478.592 6.314 50 30 JKEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C2CC2)cc1 ZINC000001456962 553974762 /nfs/dbraw/zinc/97/47/62/553974762.db2.gz IHEAMWFNSHEPHK-HRFSGMKKSA-N 0 0 482.536 5.377 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccc(C)cc4N(C(C)=O)[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000001457566 553974766 /nfs/dbraw/zinc/97/47/66/553974766.db2.gz UIQQUBWXZRSVHQ-KCWXNJEJSA-N 0 0 470.544 6.063 50 30 JKEARN COC(=O)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(N(C)C)cc2)C3)cc1 ZINC000001459846 553975025 /nfs/dbraw/zinc/97/50/25/553975025.db2.gz VLWNINMFDBJAFO-PIKZIKFNSA-N 0 0 467.569 5.519 50 30 JKEARN Cc1ccc2occ([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1 ZINC000001459512 553975047 /nfs/dbraw/zinc/97/50/47/553975047.db2.gz MUMHMWOUMKDPOJ-DXPJPUQTSA-N 0 0 454.551 6.142 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000001459848 553975098 /nfs/dbraw/zinc/97/50/98/553975098.db2.gz FQJRLAAISVFINN-JRPXNJEYSA-N 0 0 483.587 6.202 50 30 JKEARN COc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CCCC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1 ZINC000001460948 553975300 /nfs/dbraw/zinc/97/53/00/553975300.db2.gz ISZCDMOJYBIGBG-AHKZPQOWSA-N 0 0 477.516 5.321 50 30 JKEARN C=C1[C@H](C(=O)Nc2ccc(SC(F)F)cc2)[C@H]1C(=O)Nc1ccc(SC(F)F)cc1 ZINC000001462535 553975896 /nfs/dbraw/zinc/97/58/96/553975896.db2.gz WVAKZIVLOWFRRI-HOTGVXAUSA-N 0 0 456.486 5.695 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000001464100 553976254 /nfs/dbraw/zinc/97/62/54/553976254.db2.gz GDSOAUKDQRTUJY-SANMLTNESA-N 0 0 478.504 5.665 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)Nc1ccc(F)cc1 ZINC000001465332 553976259 /nfs/dbraw/zinc/97/62/59/553976259.db2.gz DODUTFFRSDYBON-UHFFFAOYSA-N 0 0 451.548 5.181 50 30 JKEARN CC(=O)Nc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2O)cc1 ZINC000001464826 553976268 /nfs/dbraw/zinc/97/62/68/553976268.db2.gz ZHEHSEILYDGVEV-ZMOGYAJESA-N 0 0 453.292 5.083 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000001467602 553976516 /nfs/dbraw/zinc/97/65/16/553976516.db2.gz WQCIIKUVQCPCMT-QHCPKHFHSA-N 0 0 462.933 5.221 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001476892 553976959 /nfs/dbraw/zinc/97/69/59/553976959.db2.gz CEENUDISRMUTTP-JOCHJYFZSA-N 0 0 493.357 5.021 50 30 JKEARN Cc1cc(I)cc(/C=N/c2ccc(NC(=O)c3ccccc3)c(C)c2)c1O ZINC000001502117 553977705 /nfs/dbraw/zinc/97/77/05/553977705.db2.gz YGJLTIBMTVAEBI-ZMOGYAJESA-N 0 0 470.310 5.617 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000001738178 553984913 /nfs/dbraw/zinc/98/49/13/553984913.db2.gz CAXBOOXJMNPWFM-UHFFFAOYSA-N 0 0 485.653 5.894 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cc3ccccc3)cc1)sc1c2CCCC1 ZINC000001746297 553985380 /nfs/dbraw/zinc/98/53/80/553985380.db2.gz BVNSFGRWRFLRRK-UHFFFAOYSA-N 0 0 486.662 6.089 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(F)c([N+](=O)[O-])c2)c1=O ZINC000001758658 553986169 /nfs/dbraw/zinc/98/61/69/553986169.db2.gz NYCVAFMGHNLNLU-UHFFFAOYSA-N 0 0 488.523 5.610 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(-c3ccccc3)cc1)sc1c2CCC1 ZINC000001772296 553987156 /nfs/dbraw/zinc/98/71/56/553987156.db2.gz AKVGXHNXSDUIIN-UHFFFAOYSA-N 0 0 458.608 5.775 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1Sc1ncnc2sc3c(c21)CCCC3 ZINC000001781299 553988478 /nfs/dbraw/zinc/98/84/78/553988478.db2.gz DAJMPJCJQCUPAL-UHFFFAOYSA-N 0 0 488.663 6.346 50 30 JKEARN COc1cc(/C=C/C(=O)Nc2sc(=S)c3c(c2C#N)CCCC3)ccc1OCCC(C)C ZINC000001792341 553990911 /nfs/dbraw/zinc/99/09/11/553990911.db2.gz JALVHFAPUBDKTI-PKNBQFBNSA-N 0 0 468.644 6.313 50 30 JKEARN C=CCn1c(CSc2nc3sc4c(c3c(=O)[nH]2)CCC4)nnc1SC/C=C/c1ccccc1 ZINC000001792984 553991057 /nfs/dbraw/zinc/99/10/57/553991057.db2.gz SAPDOKLWZDCCAB-JXMROGBWSA-N 0 0 493.683 5.349 50 30 JKEARN O=c1c2c(nc(N/N=C/c3ccc(Cl)cc3)n1Cc1ccccc1)-c1ccccc1CC21CCCC1 ZINC000001795418 553991123 /nfs/dbraw/zinc/99/11/23/553991123.db2.gz XIWJLILVMUDRLS-BIZUNTBRSA-N 0 0 495.026 6.426 50 30 JKEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)c1ccc(Cl)cc1 ZINC000001801770 553991605 /nfs/dbraw/zinc/99/16/05/553991605.db2.gz BQFQDAMPVBJNNU-UHFFFAOYSA-N 0 0 452.988 5.939 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)CCC3 ZINC000001801187 553991620 /nfs/dbraw/zinc/99/16/20/553991620.db2.gz NHLJEJCXFJNWPJ-UHFFFAOYSA-N 0 0 452.649 5.955 50 30 JKEARN C[C@@H](NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(N(C)C)cc2)c1C#N)c1ccccc1 ZINC000001806642 553991850 /nfs/dbraw/zinc/99/18/50/553991850.db2.gz DAWJQJYPZFUYMI-OAQYLSRUSA-N 0 0 492.648 6.323 50 30 JKEARN C=CCNC(=S)c1c(-c2ccc(C)cc2)c2c3n1cc(-c1ccc(Cl)cc1)n3CCCC2 ZINC000001816751 553992707 /nfs/dbraw/zinc/99/27/07/553992707.db2.gz JFQBFSAPFWHWCT-UHFFFAOYSA-N 0 0 460.046 6.824 50 30 JKEARN CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1O ZINC000001826486 553993001 /nfs/dbraw/zinc/99/30/01/553993001.db2.gz MJQWXOHCPJCRHC-IPPBACCNSA-N 0 0 477.347 7.810 50 30 JKEARN C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000001819588 553993014 /nfs/dbraw/zinc/99/30/14/553993014.db2.gz BIRRXXMNZAAFDX-UHFFFAOYSA-N 0 0 477.674 5.349 50 30 JKEARN Cc1ccc(OC(=O)c2ccccc2I)c(/C=C2\Sc3ccccc3C2=O)c1 ZINC000001818361 553993023 /nfs/dbraw/zinc/99/30/23/553993023.db2.gz OCESRBFQLKVXSN-BKUYFWCQSA-N 0 0 498.341 6.148 50 30 JKEARN CCCCCCCSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@@H](C(C)C)C4 ZINC000001830086 553993232 /nfs/dbraw/zinc/99/32/32/553993232.db2.gz UIUUJINELMTZHY-OAHLLOKOSA-N 0 0 450.699 6.221 50 30 JKEARN COc1ccccc1OCCCn1cc(C=NN=c2[nH]c3ccccc3s2)c2ccccc21 ZINC000001861943 553997996 /nfs/dbraw/zinc/99/79/96/553997996.db2.gz GQZKTJQLJJBWHQ-WPWMEQJKSA-N 0 0 456.571 6.175 50 30 JKEARN COc1ccc(OCCCn2c(C)c(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc1 ZINC000001867216 553999519 /nfs/dbraw/zinc/99/95/19/553999519.db2.gz IRBHBIDUMVFBLJ-MTDXEUNCSA-N 0 0 470.598 6.483 50 30 JKEARN COc1ccc(C(=O)/C=C/C2=C(c3cccs3)Oc3ccccc3[C@H]2c2ccc(C)cc2)cc1OC ZINC000001867323 553999565 /nfs/dbraw/zinc/99/95/65/553999565.db2.gz XVSIGPXYKUATBW-LQYYTUKUSA-N 0 0 494.612 7.448 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000001869658 553999916 /nfs/dbraw/zinc/99/99/16/553999916.db2.gz HVAGJJOPSRGCLW-JAIQZWGSSA-N 0 0 456.237 5.737 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1O ZINC000001878357 554000090 /nfs/dbraw/zinc/00/00/90/554000090.db2.gz RRLPUNORZUOHSQ-LGJNPRDNSA-N 0 0 485.765 6.689 50 30 JKEARN O=C(C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000001877035 554000144 /nfs/dbraw/zinc/00/01/44/554000144.db2.gz CAJOLUPHMJIXHH-MHZLTWQESA-N 0 0 475.504 5.932 50 30 JKEARN Cc1ccccc1[C@@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1/C=N/CCc1c[nH]c2ccccc12 ZINC000001883245 554000376 /nfs/dbraw/zinc/00/03/76/554000376.db2.gz UYCLULDSKHJOAF-CKSJUWBYSA-N 0 0 494.638 8.356 50 30 JKEARN Cc1cc(O)c(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c(C)c1Cl ZINC000001884459 554000730 /nfs/dbraw/zinc/00/07/30/554000730.db2.gz PEAUBWCCMUXXEM-OPEKNORGSA-N 0 0 455.739 6.984 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)nc2sc(C)c(C)c2c1=O ZINC000001895149 554001070 /nfs/dbraw/zinc/00/10/70/554001070.db2.gz WREVHMSLNMVOKV-UHFFFAOYSA-N 0 0 477.655 5.952 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2scc(-c3ccccc3)c2c1=O ZINC000001896150 554001387 /nfs/dbraw/zinc/00/13/87/554001387.db2.gz HPQRIAFLFYIVHO-UHFFFAOYSA-N 0 0 461.612 5.659 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)nnc1-c1ccc(C)cc1 ZINC000001906436 554002344 /nfs/dbraw/zinc/00/23/44/554002344.db2.gz QLFCJBRONZLVQO-UHFFFAOYSA-N 0 0 496.061 5.871 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3 ZINC000001899959 554002355 /nfs/dbraw/zinc/00/23/55/554002355.db2.gz SQLHJSQEYGJZBZ-UHFFFAOYSA-N 0 0 456.677 6.669 50 30 JKEARN CCCCCCCn1c2ccccc2nc1NCc1cc(Br)cc(Br)c1O ZINC000001905752 554002380 /nfs/dbraw/zinc/00/23/80/554002380.db2.gz FQWAPWFXOLJZRU-UHFFFAOYSA-N 0 0 495.259 6.849 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)sc2c1CCC2 ZINC000001910650 554002620 /nfs/dbraw/zinc/00/26/20/554002620.db2.gz YMNFLQKLYYMOOZ-MDWZMJQESA-N 0 0 492.984 5.536 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000001949006 554006049 /nfs/dbraw/zinc/00/60/49/554006049.db2.gz WDGFWDYMQMUQNB-NYHFZMIOSA-N 0 0 490.814 6.572 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000001949010 554006109 /nfs/dbraw/zinc/00/61/09/554006109.db2.gz WDGFWDYMQMUQNB-OYHNWAKOSA-N 0 0 490.814 6.572 50 30 JKEARN Cc1ccc(-c2nc3cc(/N=C/C=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)cc1 ZINC000001952055 554006540 /nfs/dbraw/zinc/00/65/40/554006540.db2.gz UABFBDPLDBKJNN-JRUCXRJDSA-N 0 0 462.303 6.890 50 30 JKEARN O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)cc1)c1cccc(Br)c1 ZINC000001951625 554006612 /nfs/dbraw/zinc/00/66/12/554006612.db2.gz QKKGJTMYQKBXRU-STBIYBPSSA-N 0 0 497.348 7.227 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4ccc(C)cc4o3)c2)c1O ZINC000001955881 554007719 /nfs/dbraw/zinc/00/77/19/554007719.db2.gz FQEMZENHNBSNTK-DHRITJCHSA-N 0 0 451.320 6.421 50 30 JKEARN N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)nc1SCc1ccccc1 ZINC000002030141 554009516 /nfs/dbraw/zinc/00/95/16/554009516.db2.gz YQVVUUCWJZTLKE-UHFFFAOYSA-N 0 0 457.396 7.342 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000002031118 554009829 /nfs/dbraw/zinc/00/98/29/554009829.db2.gz SPHYDLAJVRRAKZ-RUZDIDTESA-N 0 0 452.639 5.870 50 30 JKEARN CCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000002048957 554009854 /nfs/dbraw/zinc/00/98/54/554009854.db2.gz SKSURAFWXHVIOB-SSEXGKCCSA-N 0 0 476.661 8.415 50 30 JKEARN N#Cc1ccccc1Cn1cc(/C=C2/SC(=N)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002053810 554012362 /nfs/dbraw/zinc/01/23/62/554012362.db2.gz DYJYTJDEIVGFPW-CDAPAHDBSA-N 0 0 468.969 6.270 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000002055167 554013042 /nfs/dbraw/zinc/01/30/42/554013042.db2.gz GEVAZLMEJGGZFY-IBGZPJMESA-N 0 0 452.378 5.177 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Br)cc1)sc1c2CCCC1 ZINC000002057904 554014987 /nfs/dbraw/zinc/01/49/87/554014987.db2.gz PWDOFDBWVYGEQL-UHFFFAOYSA-N 0 0 475.433 5.260 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)cc1 ZINC000002058295 554015313 /nfs/dbraw/zinc/01/53/13/554015313.db2.gz PSXCIXNDEOYMKR-MPEBPOJRSA-N 0 0 459.980 5.121 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002057967 554015454 /nfs/dbraw/zinc/01/54/54/554015454.db2.gz KFJZSLWOLHLILZ-HRFSGMKKSA-N 0 0 476.016 6.578 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000002058799 554015741 /nfs/dbraw/zinc/01/57/41/554015741.db2.gz YYIDIAIBFWIXQI-JOCHJYFZSA-N 0 0 459.970 5.406 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002061485 554017745 /nfs/dbraw/zinc/01/77/45/554017745.db2.gz KJOYDTXFNBVFHD-PWUYWRBVSA-N 0 0 498.022 6.488 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002061487 554017752 /nfs/dbraw/zinc/01/77/52/554017752.db2.gz MTDFQUMFMFLPDF-RNWIMVQKSA-N 0 0 498.022 6.488 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002061483 554017758 /nfs/dbraw/zinc/01/77/58/554017758.db2.gz KJOYDTXFNBVFHD-FUFSCUOVSA-N 0 0 498.022 6.488 50 30 JKEARN CCCCCCCCCCOC(=O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1 ZINC000002062963 554018682 /nfs/dbraw/zinc/01/86/82/554018682.db2.gz IVIBXRXNUSLSNO-UHFFFAOYSA-N 0 0 486.406 6.547 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002063227 554018697 /nfs/dbraw/zinc/01/86/97/554018697.db2.gz LJPCENZEOYADGG-BTYSJIOQSA-N 0 0 497.566 5.810 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000002063642 554019034 /nfs/dbraw/zinc/01/90/34/554019034.db2.gz MGSLRDNONMZHPV-HSZRJFAPSA-N 0 0 484.423 6.383 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000002063677 554019044 /nfs/dbraw/zinc/01/90/44/554019044.db2.gz YZXIUMSZNILEHS-HHHXNRCGSA-N 0 0 473.613 6.213 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000002066359 554020114 /nfs/dbraw/zinc/02/01/14/554020114.db2.gz DGZNJCQHLWKALD-NRFANRHFSA-N 0 0 476.411 5.405 50 30 JKEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000002069401 554021600 /nfs/dbraw/zinc/02/16/00/554021600.db2.gz SPYULRYHFYKXJW-MHZLTWQESA-N 0 0 487.596 5.607 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000002072107 554022466 /nfs/dbraw/zinc/02/24/66/554022466.db2.gz USHMNOSHGLLTAT-SSOJOUAXSA-N 0 0 467.587 5.080 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002072146 554022670 /nfs/dbraw/zinc/02/26/70/554022670.db2.gz SPSACZOTSDPBHK-AFMDSPMNSA-N 0 0 479.548 5.158 50 30 JKEARN CCOc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OCC)cc4)c(C)c3)cc2C)cc1 ZINC000002072574 554023035 /nfs/dbraw/zinc/02/30/35/554023035.db2.gz TXEUCMBBHPEYEF-WXGDAXOSSA-N 0 0 476.620 8.269 50 30 JKEARN COc1cc(Cl)cc(/C=C2\S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c1O ZINC000002073822 554023086 /nfs/dbraw/zinc/02/30/86/554023086.db2.gz UZQLKRSZLNRJCH-WGMZJXQFSA-N 0 0 493.028 7.096 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000002073995 554023275 /nfs/dbraw/zinc/02/32/75/554023275.db2.gz GRHSHDFPELOCEA-RBTNQOKQSA-N 0 0 489.612 5.717 50 30 JKEARN CCCCCCCCOc1ccc(/C=N/c2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 ZINC000002074726 554024151 /nfs/dbraw/zinc/02/41/51/554024151.db2.gz IZCAPPFYRHBBIR-MWAVMZGNSA-N 0 0 456.655 8.762 50 30 JKEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccccc1Cl ZINC000002077228 554024813 /nfs/dbraw/zinc/02/48/13/554024813.db2.gz AQCWNYAXKLESER-AFUMVMLFSA-N 0 0 479.385 5.284 50 30 JKEARN CC/N=C1\S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1CC ZINC000002076378 554024865 /nfs/dbraw/zinc/02/48/65/554024865.db2.gz RUCZDWRXGMMDHO-BVZCYNNPSA-N 0 0 458.414 6.309 50 30 JKEARN Cc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)c1 ZINC000002081403 554027297 /nfs/dbraw/zinc/02/72/97/554027297.db2.gz VJLDNRMKNOWMSG-UHFFFAOYSA-N 0 0 451.595 7.055 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 ZINC000002082366 554028193 /nfs/dbraw/zinc/02/81/93/554028193.db2.gz BRTMLCJREDQZCP-OAQYLSRUSA-N 0 0 492.410 5.255 50 30 JKEARN COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)cc1 ZINC000002083710 554029108 /nfs/dbraw/zinc/02/91/08/554029108.db2.gz ABGAILKVTMIJBV-UHFFFAOYSA-N 0 0 453.567 6.365 50 30 JKEARN C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1Br ZINC000002084276 554030074 /nfs/dbraw/zinc/03/00/74/554030074.db2.gz SCPVBAPRTVGAPD-MFOYZWKCSA-N 0 0 495.142 5.650 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000002084547 554030448 /nfs/dbraw/zinc/03/04/48/554030448.db2.gz LOGUFIYSCGMDJR-QIFMOKMOSA-N 0 0 472.610 6.746 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000002085168 554030859 /nfs/dbraw/zinc/03/08/59/554030859.db2.gz KMYYXQZMDZXQOW-FONFATMFSA-N 0 0 495.387 7.651 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccccc3CC)N(c3ccccc3CC)C2=O)ccc1OC ZINC000002085396 554031192 /nfs/dbraw/zinc/03/11/92/554031192.db2.gz LVGWCGQHBXCEKN-OQJTVLEQSA-N 0 0 486.637 7.027 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1 ZINC000002085388 554031195 /nfs/dbraw/zinc/03/11/95/554031195.db2.gz KZKAEMSTYUFCJP-FNZWTVRRSA-N 0 0 496.003 5.290 50 30 JKEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2c(O)ccc3ccccc32)cc1 ZINC000002085469 554031202 /nfs/dbraw/zinc/03/12/02/554031202.db2.gz IUVMLTLZMJONJT-AREMUKBSSA-N 0 0 465.509 5.022 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000002085738 554031448 /nfs/dbraw/zinc/03/14/48/554031448.db2.gz SLIOGDSNJIRMQP-UHFFFAOYSA-N 0 0 467.443 6.094 50 30 JKEARN Cc1ccc(C)c(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c1 ZINC000002088414 554033488 /nfs/dbraw/zinc/03/34/88/554033488.db2.gz ZBJCIDSAVNNMQZ-UHFFFAOYSA-N 0 0 451.595 6.973 50 30 JKEARN Cc1sc(NC(=O)[C@]2(C)CC2(Br)Br)c(C#N)c1-c1ccccc1 ZINC000002091301 554034674 /nfs/dbraw/zinc/03/46/74/554034674.db2.gz KUQVVJCSKXDQJD-INIZCTEOSA-N 0 0 454.187 5.430 50 30 JKEARN Cc1ccc(C)c(/N=C2\S/C(=C\c3ccc(O)c(Cl)c3)C(=O)N2c2cc(C)ccc2C)c1 ZINC000002094288 554038190 /nfs/dbraw/zinc/03/81/90/554038190.db2.gz WTCXEHTVAVCRBV-VRANQKIWSA-N 0 0 463.002 7.088 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)ccc1OCc1ccccc1)Nc1ccccc1-2 ZINC000002094636 554038764 /nfs/dbraw/zinc/03/87/64/554038764.db2.gz JURPCNKKLIQBRR-XMMPIXPASA-N 0 0 489.000 6.552 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)c(C)c1 ZINC000002095446 554039961 /nfs/dbraw/zinc/03/99/61/554039961.db2.gz ABTAVUKOOILJHL-UHFFFAOYSA-N 0 0 465.622 7.363 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3cc(O)ccc3Br)C(=O)N2c2ccc(C)cc2)cc1 ZINC000002095638 554040161 /nfs/dbraw/zinc/04/01/61/554040161.db2.gz JDVOENNSCPAFDC-PZFZXBCHSA-N 0 0 479.399 6.580 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc32)c(C#N)c1C ZINC000002095607 554040252 /nfs/dbraw/zinc/04/02/52/554040252.db2.gz MPIGJTHLLMYVQL-UHFFFAOYSA-N 0 0 485.565 5.971 50 30 JKEARN CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)cc1 ZINC000002097907 554041163 /nfs/dbraw/zinc/04/11/63/554041163.db2.gz ARURZXHUCPEZEN-UHFFFAOYSA-N 0 0 451.595 6.919 50 30 JKEARN COc1cc(/C=C2\Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)cc(OC)c1OC ZINC000002100612 554042372 /nfs/dbraw/zinc/04/23/72/554042372.db2.gz UEQREUPAZNJEEV-FBHDLOMBSA-N 0 0 452.890 5.561 50 30 biogenic JKEARN CCC[C@@H]1CCc2c(sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2C(N)=O)C1 ZINC000002100371 554042396 /nfs/dbraw/zinc/04/23/96/554042396.db2.gz QLISSSINYNQHQL-SSDOTTSWSA-N 0 0 484.384 5.159 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000002103888 554044573 /nfs/dbraw/zinc/04/45/73/554044573.db2.gz QZTSQVSCBYRBDT-XRKKSIEBSA-N 0 0 452.482 5.791 50 30 JKEARN O=C1Nc2ccc(F)cc2/C1=C1/S/C(=N\c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O ZINC000002103995 554044645 /nfs/dbraw/zinc/04/46/45/554044645.db2.gz YBRDRNPKKPVUOZ-MMCFRCKXSA-N 0 0 451.429 5.235 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cc(-c4ccccc4)nc4ccccc43)sc2C1 ZINC000002111008 554049653 /nfs/dbraw/zinc/04/96/53/554049653.db2.gz HLRHHXZDDDZEED-MRXNPFEDSA-N 0 0 482.634 6.087 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C ZINC000002111104 554049924 /nfs/dbraw/zinc/04/99/24/554049924.db2.gz YGPLEZQXIYILAC-MHZLTWQESA-N 0 0 494.031 6.375 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C ZINC000002111591 554050347 /nfs/dbraw/zinc/05/03/47/554050347.db2.gz MOXSWKYBYMFKGI-XMMPIXPASA-N 0 0 496.003 5.699 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C ZINC000002111669 554050462 /nfs/dbraw/zinc/05/04/62/554050462.db2.gz VAPDKIJRHVFXGZ-HSZRJFAPSA-N 0 0 498.044 6.103 50 30 JKEARN CCCCCCCSc1nnc2c(n1)O[C@]1(Nc3ccccc3-2)C(=O)Nc2ccc(Cl)cc21 ZINC000002113726 554052351 /nfs/dbraw/zinc/05/23/51/554052351.db2.gz NLYWUKROYYGSPJ-DEOSSOPVSA-N 0 0 482.009 5.864 50 30 JKEARN CC(C)(C)c1cc(/C=C2/N=C(SCc3ccccc3Cl)SC2=O)cc(C(C)(C)C)c1O ZINC000002114264 554052526 /nfs/dbraw/zinc/05/25/26/554052526.db2.gz QAOFLMJUYIJZER-DEDYPNTBSA-N 0 0 474.091 7.544 50 30 JKEARN CC(C)(C)c1cc(/C=C2\N=C(SCc3ccccc3Cl)SC2=O)cc(C(C)(C)C)c1O ZINC000002114266 554052566 /nfs/dbraw/zinc/05/25/66/554052566.db2.gz QAOFLMJUYIJZER-MOSHPQCFSA-N 0 0 474.091 7.544 50 30 JKEARN C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000002123554 554057392 /nfs/dbraw/zinc/05/73/92/554057392.db2.gz CJOITLKCKZYUDM-UHFFFAOYSA-N 0 0 479.359 6.772 50 30 JKEARN O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C(=N/c2ccccc2)N1C1CCCC1 ZINC000002125828 554058284 /nfs/dbraw/zinc/05/82/84/554058284.db2.gz LWFZQQCJKADGRO-YMDMOTAHSA-N 0 0 495.623 7.375 50 30 JKEARN N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\NC(=S)N(C2CCCCC2)C1=O ZINC000002128345 554058813 /nfs/dbraw/zinc/05/88/13/554058813.db2.gz WQBQMPWTQRHFBH-BKUYFWCQSA-N 0 0 496.430 5.290 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@H]1C)C2=O ZINC000002133169 554060939 /nfs/dbraw/zinc/06/09/39/554060939.db2.gz KCFYVKPBFAIXGS-FTWDSPQQSA-N 0 0 470.477 5.247 50 30 biogenic JKEARN COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@H]2C)C3=O)c1 ZINC000002135750 554061720 /nfs/dbraw/zinc/06/17/20/554061720.db2.gz WEZVXOOBHREKHT-REWBEUJESA-N 0 0 470.477 5.247 50 30 biogenic JKEARN COc1ccc(/C(=N\OC(=O)c2ccccc2C)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000002137538 554062691 /nfs/dbraw/zinc/06/26/91/554062691.db2.gz XVOYQETVRKGIKG-URGPHPNLSA-N 0 0 486.524 5.187 50 30 biogenic JKEARN COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N\c1ccccc1 ZINC000002141815 554064182 /nfs/dbraw/zinc/06/41/82/554064182.db2.gz DJECWNSIPJQXIR-SHSCQTOKSA-N 0 0 497.414 6.268 50 30 JKEARN CCOC(=O)[C@@]1(CCC#N)C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc2ccccc2c1 ZINC000002144377 554065305 /nfs/dbraw/zinc/06/53/05/554065305.db2.gz UPHSTHZWRBJEOQ-LITSAYRRSA-N 0 0 453.538 5.842 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nc(-c2ccccc2)cc1C(F)(F)F ZINC000002150940 554069585 /nfs/dbraw/zinc/06/95/85/554069585.db2.gz PMKMSTQUBWNWME-UHFFFAOYSA-N 0 0 486.518 7.185 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@@H]2c2ccccc2Cl)cc1 ZINC000002151306 554069824 /nfs/dbraw/zinc/06/98/24/554069824.db2.gz HVXBODNJYLTZLW-VWLOTQADSA-N 0 0 468.984 6.313 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccc(Cl)cc3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2)cc1 ZINC000002151255 554069838 /nfs/dbraw/zinc/06/98/38/554069838.db2.gz XXRATJBXKXHFJE-RUZDIDTESA-N 0 0 468.984 6.313 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 ZINC000002151410 554069898 /nfs/dbraw/zinc/06/98/98/554069898.db2.gz JXAYBLWXLRIJNB-SANMLTNESA-N 0 0 464.565 5.668 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000002151559 554070214 /nfs/dbraw/zinc/07/02/14/554070214.db2.gz JMIRXXXMDIHQKE-VWLOTQADSA-N 0 0 468.984 6.313 50 30 JKEARN C=CCNC(=O)CSc1nccc(-c2sc3sc(Br)c(C)c3c2C)n1 ZINC000002152686 554070842 /nfs/dbraw/zinc/07/08/42/554070842.db2.gz LVJPICIJFKDOMR-UHFFFAOYSA-N 0 0 454.440 5.193 50 30 JKEARN CSc1cc(-c2ccc(F)cc2)nn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002153248 554071056 /nfs/dbraw/zinc/07/10/56/554071056.db2.gz ZYHTUXUXRCPBJO-UHFFFAOYSA-N 0 0 484.418 5.686 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1NCCc1ccccc1 ZINC000002160925 554074348 /nfs/dbraw/zinc/07/43/48/554074348.db2.gz HBCUKVAUQDARIO-CCVNUDIWSA-N 0 0 463.297 6.579 50 30 JKEARN C(=N/c1ccc(/N=C/c2c3ccccc3cc3ccccc32)cc1)\c1c2ccccc2cc2ccccc21 ZINC000002162255 554074729 /nfs/dbraw/zinc/07/47/29/554074729.db2.gz VLJPZDWUDJACJV-DNJOOXRZSA-N 0 0 484.602 9.801 50 30 JKEARN N#Cc1ccccc1COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl ZINC000002161833 554074756 /nfs/dbraw/zinc/07/47/56/554074756.db2.gz DAXWTOSWJJMETL-FMCGGJTJSA-N 0 0 478.932 6.166 50 30 JKEARN CCCCCCCc1ccc(C(=O)Oc2c(Br)cc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000002162779 554074819 /nfs/dbraw/zinc/07/48/19/554074819.db2.gz BHWXHYIGTMEYCM-UHFFFAOYSA-N 0 0 488.300 7.108 50 30 JKEARN CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000002165071 554075261 /nfs/dbraw/zinc/07/52/61/554075261.db2.gz PZQDDUKDXQPKBU-OYKKKHCWSA-N 0 0 490.968 6.430 50 30 JKEARN N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000002165157 554075501 /nfs/dbraw/zinc/07/55/01/554075501.db2.gz TXZMEWRRJYEEFQ-WSDLNYQXSA-N 0 0 481.360 6.685 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)N2CC)cc1 ZINC000002166766 554075886 /nfs/dbraw/zinc/07/58/86/554075886.db2.gz NCRZJNWZYOQGLB-KCBWDOQGSA-N 0 0 450.585 6.453 50 30 JKEARN C#CCOc1c(Cl)cc(C=C2SC(Nc3ccc(C)c(Cl)c3)=NC2=O)cc1OCC ZINC000002176008 554077131 /nfs/dbraw/zinc/07/71/31/554077131.db2.gz XJRROSVMWAWECL-ODLFYWEKSA-N 0 0 461.370 5.795 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000002176726 554077497 /nfs/dbraw/zinc/07/74/97/554077497.db2.gz 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464.521 7.318 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1nc2ccccc2s1 ZINC000002186736 554083552 /nfs/dbraw/zinc/08/35/52/554083552.db2.gz JOPACRFXZYQFHD-UHFFFAOYSA-N 0 0 476.530 6.041 50 30 JKEARN COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000002188664 554084604 /nfs/dbraw/zinc/08/46/04/554084604.db2.gz FAYNSTWDMGNQFV-FQEVSTJZSA-N 0 0 457.357 5.256 50 30 JKEARN COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000002188663 554084620 /nfs/dbraw/zinc/08/46/20/554084620.db2.gz FAYNSTWDMGNQFV-HXUWFJFHSA-N 0 0 457.357 5.256 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000002190464 554085545 /nfs/dbraw/zinc/08/55/45/554085545.db2.gz AKGBUWWALOVERH-QHCPKHFHSA-N 0 0 482.374 5.039 50 30 JKEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000002190636 554085553 /nfs/dbraw/zinc/08/55/53/554085553.db2.gz HRLONDVWAZLMIR-NRFANRHFSA-N 0 0 466.405 5.567 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F ZINC000002190922 554085758 /nfs/dbraw/zinc/08/57/58/554085758.db2.gz XMUGIOXPYCYAQO-QMHKHESXSA-N 0 0 471.619 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(Cl)c1 ZINC000002190944 554086225 /nfs/dbraw/zinc/08/62/25/554086225.db2.gz NJXVZPFLOKJMLC-HXOBKFHXSA-N 0 0 488.074 6.059 50 30 JKEARN C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3cccc(C)c3)c3ccccc32)ccc1C ZINC000002191694 554086481 /nfs/dbraw/zinc/08/64/81/554086481.db2.gz AOJXUERAKOGAQN-UHFFFAOYSA-N 0 0 470.598 5.347 50 30 JKEARN CCOC(=O)[C@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191760 554086596 /nfs/dbraw/zinc/08/65/96/554086596.db2.gz YJLLITBNUKTPLM-QKVFXAPYSA-N 0 0 499.942 5.062 50 30 JKEARN CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191813 554086811 /nfs/dbraw/zinc/08/68/11/554086811.db2.gz JRRNMRBHXMRSHI-DMZKTXOQSA-N 0 0 497.539 5.027 50 30 JKEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002195502 554088957 /nfs/dbraw/zinc/08/89/57/554088957.db2.gz AXRPSJHWPALZPX-OKCVXOCRSA-N 0 0 472.980 5.323 50 30 JKEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1cccc2ccccc21)CCCC3 ZINC000002195889 554089247 /nfs/dbraw/zinc/08/92/47/554089247.db2.gz ADYOMNNILPFEGW-UHFFFAOYSA-N 0 0 461.612 5.407 50 30 JKEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)cc1 ZINC000002195617 554089270 /nfs/dbraw/zinc/08/92/70/554089270.db2.gz LRGKJKXZDKJLNG-MHZLTWQESA-N 0 0 496.636 5.436 50 30 JKEARN C[C@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1)c1ccccc1 ZINC000002196518 554089598 /nfs/dbraw/zinc/08/95/98/554089598.db2.gz XZPOCNBVUOKVHZ-BKMJKUGQSA-N 0 0 489.623 5.573 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000002197722 554089864 /nfs/dbraw/zinc/08/98/64/554089864.db2.gz JGBJFYMUNIGUOB-DEOSSOPVSA-N 0 0 496.544 5.726 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1 ZINC000002197723 554089930 /nfs/dbraw/zinc/08/99/30/554089930.db2.gz JGBJFYMUNIGUOB-XMMPIXPASA-N 0 0 496.544 5.726 50 30 JKEARN Cc1ccc(OC(=O)c2cccc(I)c2)c(/C=C2\Sc3ccccc3C2=O)c1 ZINC000002197606 554089949 /nfs/dbraw/zinc/08/99/49/554089949.db2.gz JISMDPHJHAODMJ-BKUYFWCQSA-N 0 0 498.341 6.148 50 30 JKEARN O=C(COc1ccc2c(c1)OC(=CC1=Cc3ccccc3OC1)C2=O)c1ccc(Br)cc1 ZINC000002200939 554091039 /nfs/dbraw/zinc/09/10/39/554091039.db2.gz LEXJYVDOJMVVPF-ROTLSHHCSA-N 0 0 489.321 5.646 50 30 JKEARN COC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002200727 554091050 /nfs/dbraw/zinc/09/10/50/554091050.db2.gz GTHZSDXZTUDJMI-NRFANRHFSA-N 0 0 459.980 5.065 50 30 JKEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2C1=O ZINC000002203715 554092228 /nfs/dbraw/zinc/09/22/28/554092228.db2.gz BTWNXWMSEAIJPP-WWPWHYENSA-N 0 0 465.332 6.896 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 ZINC000002210482 554094704 /nfs/dbraw/zinc/09/47/04/554094704.db2.gz MVBGRRXDEMIKJV-IBGZPJMESA-N 0 0 450.903 5.218 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4Cl)nc3c1[C@@H]2c1ccccc1 ZINC000002211001 554095013 /nfs/dbraw/zinc/09/50/13/554095013.db2.gz NRDMGEDFOZKEDB-HXUWFJFHSA-N 0 0 456.933 5.612 50 30 JKEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Br)cc3)ccc2C1=O ZINC000002213353 554096327 /nfs/dbraw/zinc/09/63/27/554096327.db2.gz DTLQSGBOERRHFO-QQAHGDJHSA-N 0 0 475.338 6.352 50 30 JKEARN C=CCNC(=S)c1c(-c2ccc(OC)cc2)c2c3n1cc(-c1ccc(C)cc1)n3CCCC2 ZINC000002218982 554099870 /nfs/dbraw/zinc/09/98/70/554099870.db2.gz AWMPIMYJJISPBV-UHFFFAOYSA-N 0 0 455.627 6.179 50 30 JKEARN CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccccc1F ZINC000002219506 554099946 /nfs/dbraw/zinc/09/99/46/554099946.db2.gz VKJGUKZRYGNNNJ-UHFFFAOYSA-N 0 0 492.420 5.873 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c1=O ZINC000002222675 554101563 /nfs/dbraw/zinc/10/15/63/554101563.db2.gz 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C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCOC)C2=O)cc1C ZINC000002251405 554115533 /nfs/dbraw/zinc/11/55/33/554115533.db2.gz PUSBIBCRHKHRBC-XQNSMLJCSA-N 0 0 491.638 5.260 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(SCC)cc2)SC1=S ZINC000002251822 554115795 /nfs/dbraw/zinc/11/57/95/554115795.db2.gz XGQYBOPHYFSYJV-QNGOZBTKSA-N 0 0 463.653 6.039 50 30 JKEARN C=C(C)Cn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002253318 554116665 /nfs/dbraw/zinc/11/66/65/554116665.db2.gz NIXNNZKNBBNJMG-UHFFFAOYSA-N 0 0 463.046 6.800 50 30 JKEARN COc1ccc(Cn2c(SCC#N)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 ZINC000002254627 554118110 /nfs/dbraw/zinc/11/81/10/554118110.db2.gz NTTVYGINOOIXSB-UHFFFAOYSA-N 0 0 457.599 5.341 50 30 JKEARN C=C(C)Cn1c(SCC(=O)NCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002256034 554118644 /nfs/dbraw/zinc/11/86/44/554118644.db2.gz ZRQVNPFONFQGAO-UHFFFAOYSA-N 0 0 485.653 5.263 50 30 JKEARN O=C(C=Cc1ccccc1)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1 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0 0 451.444 6.512 50 30 JKEARN CCCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc21 ZINC000002284692 554132596 /nfs/dbraw/zinc/13/25/96/554132596.db2.gz GFHQVZYWFBYIFV-UHFFFAOYSA-N 0 0 470.407 7.190 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(C2CCCCC2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002288035 554133699 /nfs/dbraw/zinc/13/36/99/554133699.db2.gz ZCNCZMRVWLPHCY-BUHFOSPRSA-N 0 0 466.501 5.521 50 30 JKEARN CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C#Cc1ccccc1 ZINC000002288663 554134127 /nfs/dbraw/zinc/13/41/27/554134127.db2.gz AWJKZXUEYAWXSI-UHFFFAOYSA-N 0 0 451.547 6.249 50 30 JKEARN Cc1ccc([C@H]2c3ccccc3OC(c3ccccc3)=C2/C=N/CCc2c[nH]c3ccccc23)cc1 ZINC000002293883 554136810 /nfs/dbraw/zinc/13/68/10/554136810.db2.gz ZPRDEGOHTDXJIY-UDRUIPQISA-N 0 0 468.600 7.725 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C)C3 ZINC000002294040 554136833 /nfs/dbraw/zinc/13/68/33/554136833.db2.gz VJFBLYSAZAHEMD-QGZVFWFLSA-N 0 0 456.677 6.643 50 30 JKEARN N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)C[C@@]1(c1ccccc1)N=2 ZINC000002299181 554138736 /nfs/dbraw/zinc/13/87/36/554138736.db2.gz RHYSUBCKZCTIDE-XYFQYJLHSA-N 0 0 462.556 5.406 50 30 JKEARN CCC(NC(=O)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000002303190 554140496 /nfs/dbraw/zinc/14/04/96/554140496.db2.gz ORDTUGHDPYVOJH-UHFFFAOYSA-N 0 0 466.353 5.544 50 30 JKEARN N#Cc1c(NC(=S)NC(=O)c2ccccc2I)sc2c1CCCCCC2 ZINC000002316447 554145746 /nfs/dbraw/zinc/14/57/46/554145746.db2.gz IIEDDALCLLPIFG-UHFFFAOYSA-N 0 0 495.411 5.010 50 30 JKEARN CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O ZINC000002319473 554146663 /nfs/dbraw/zinc/14/66/63/554146663.db2.gz YPVQVQMVNWXLTB-ZXHXELASSA-N 0 0 492.748 7.826 50 30 JKEARN C=CCn1c(SC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(Cl)cc1 ZINC000002318898 554146731 /nfs/dbraw/zinc/14/67/31/554146731.db2.gz PSQAREFSABKSEC-UHFFFAOYSA-N 0 0 477.014 7.300 50 30 JKEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1Cl ZINC000002319633 554146970 /nfs/dbraw/zinc/14/69/70/554146970.db2.gz BDYWRCPZUNHGSA-NRFANRHFSA-N 0 0 467.949 5.019 50 30 JKEARN CCOc1ccccc1C(=O)NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000002322796 554147827 /nfs/dbraw/zinc/14/78/27/554147827.db2.gz IAFCPULORYKKNM-UHFFFAOYSA-N 0 0 474.323 5.767 50 30 JKEARN CCCCCCCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1C ZINC000002322083 554147901 /nfs/dbraw/zinc/14/79/01/554147901.db2.gz WPGZEJYXHPUSNE-UHFFFAOYSA-N 0 0 492.426 6.361 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/C=C/c1ccccc1 ZINC000002322682 554147917 /nfs/dbraw/zinc/14/79/17/554147917.db2.gz LIWNHFXUAIQDHK-NVXXTVOZSA-N 0 0 454.367 7.425 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 ZINC000002331781 554151673 /nfs/dbraw/zinc/15/16/73/554151673.db2.gz PXNDQYZYUXHZLB-XODNFHPESA-N 0 0 491.772 7.829 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc32)C1=O ZINC000002332925 554152429 /nfs/dbraw/zinc/15/24/29/554152429.db2.gz WNJOUMOZSRBHMW-WCQPBMKCSA-N 0 0 460.559 5.772 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C)c(C)c2)c1=O ZINC000002333479 554152457 /nfs/dbraw/zinc/15/24/57/554152457.db2.gz NHURBMFRARIZNM-UHFFFAOYSA-N 0 0 453.590 6.179 50 30 JKEARN CCCCCCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc21 ZINC000002343233 554156931 /nfs/dbraw/zinc/15/69/31/554156931.db2.gz UOHBGDUCEXKKIC-UHFFFAOYSA-N 0 0 460.799 7.445 50 30 JKEARN Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccccc3C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002343432 554157282 /nfs/dbraw/zinc/15/72/82/554157282.db2.gz FXXAAQCYVDSJBE-RUZDIDTESA-N 0 0 470.491 5.024 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002344771 554158150 /nfs/dbraw/zinc/15/81/50/554158150.db2.gz ZCUWGKHRBPYSQE-UHFFFAOYSA-N 0 0 483.572 5.350 50 30 JKEARN Cc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)cc1 ZINC000002345465 554158597 /nfs/dbraw/zinc/15/85/97/554158597.db2.gz HKBYQYNQNVNIQE-QHCPKHFHSA-N 0 0 466.541 5.179 50 30 JKEARN Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c2nc(C)n(CCc2ccccc2)c3=O)c1 ZINC000002348818 554160235 /nfs/dbraw/zinc/16/02/35/554160235.db2.gz MOMNLQGXQVRBFP-UXHLAJHPSA-N 0 0 472.552 5.036 50 30 JKEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002355557 554163702 /nfs/dbraw/zinc/16/37/02/554163702.db2.gz BQLVCJFMPUSQSD-UHFFFAOYSA-N 0 0 450.329 5.339 50 30 JKEARN O=C(Oc1c2ccccc2c2onc3c2c1C(=O)C=C3Oc1ccc(F)cc1)c1ccc(F)cc1 ZINC000002357232 554164297 /nfs/dbraw/zinc/16/42/97/554164297.db2.gz HMYPWGRDNXQIOT-UHFFFAOYSA-N 0 0 469.399 6.095 50 30 JKEARN O=C1C(=Nc2cccc(C(F)(F)F)c2)C[C@@H](c2ccc(F)cc2)N1c1cccc(C(F)(F)F)c1 ZINC000002359018 554164874 /nfs/dbraw/zinc/16/48/74/554164874.db2.gz IRXXUOFEYGRODR-NRFANRHFSA-N 0 0 480.383 6.947 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)cc1C ZINC000002363225 554166497 /nfs/dbraw/zinc/16/64/97/554166497.db2.gz JXSHPZDPIJEMFX-VKINRBECSA-N 0 0 489.666 6.412 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2C1=O ZINC000002367310 554168274 /nfs/dbraw/zinc/16/82/74/554168274.db2.gz UQRJKMSGFTZONK-VROXFSQNSA-N 0 0 487.335 6.214 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1 ZINC000002368574 554169004 /nfs/dbraw/zinc/16/90/04/554169004.db2.gz OYCIQOHESAVAAI-OKCVXOCRSA-N 0 0 462.557 5.733 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(CCCC)cc2)c2nc3ccccc3nc21 ZINC000002371184 554170314 /nfs/dbraw/zinc/17/03/14/554170314.db2.gz FUUMILZZAUXOCJ-UHFFFAOYSA-N 0 0 458.606 6.626 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2sc(C)c(C)c2c1=O ZINC000002371062 554170378 /nfs/dbraw/zinc/17/03/78/554170378.db2.gz HAOHSTMMFMOKSF-UHFFFAOYSA-N 0 0 454.404 5.298 50 30 JKEARN COC(=O)C1=NN(c2ccccc2Cl)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002371606 554170714 /nfs/dbraw/zinc/17/07/14/554170714.db2.gz AHQGAPGALJAOIC-NRFANRHFSA-N 0 0 459.980 5.065 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCC(C)C)cc2)SC1=S ZINC000002373320 554171901 /nfs/dbraw/zinc/17/19/01/554171901.db2.gz STYPLZLSUKRWBQ-HAHDFKILSA-N 0 0 475.639 5.961 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCc1ccccc1Cl)-c1ccccc1CC21CCCCC1 ZINC000002376948 554173946 /nfs/dbraw/zinc/17/39/46/554173946.db2.gz SGWHUSLIGYXGOT-UHFFFAOYSA-N 0 0 463.046 6.800 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc21 ZINC000002378322 554174784 /nfs/dbraw/zinc/17/47/84/554174784.db2.gz PEUKXBIHNAMYBP-UHFFFAOYSA-N 0 0 473.577 5.033 50 30 JKEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc32)c1 ZINC000002383032 554176168 /nfs/dbraw/zinc/17/61/68/554176168.db2.gz TYPMCLXTPLUTHC-IPPBACCNSA-N 0 0 452.493 5.057 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccncc1 ZINC000002384051 554176750 /nfs/dbraw/zinc/17/67/50/554176750.db2.gz UKPBUKBYOBONSV-UHFFFAOYSA-N 0 0 487.429 5.295 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nc2sc(C)c(C)c2c1=O ZINC000002384321 554176987 /nfs/dbraw/zinc/17/69/87/554176987.db2.gz CFTHNVJPKLEGMM-UHFFFAOYSA-N 0 0 478.437 5.063 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002389117 554178820 /nfs/dbraw/zinc/17/88/20/554178820.db2.gz WCAVFFZBDYKPJA-MUFRIFMGSA-N 0 0 462.985 5.403 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000002388743 554178825 /nfs/dbraw/zinc/17/88/25/554178825.db2.gz OCJYCOYMJMMWGS-UHFFFAOYSA-N 0 0 467.660 5.596 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2c(OC(=O)c3ccccc3Cl)ccc3ccccc32)cc1 ZINC000002391647 554179578 /nfs/dbraw/zinc/17/95/78/554179578.db2.gz MGMYYFAMWUZFIC-LQKURTRISA-N 0 0 489.984 6.042 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(Cl)cc1)-c1ccccc1CC21CCCC1 ZINC000002392133 554179850 /nfs/dbraw/zinc/17/98/50/554179850.db2.gz FQALKHIBKXBMNY-UHFFFAOYSA-N 0 0 492.044 5.848 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nc2sc3c(c2c1=O)CCCC3 ZINC000002394794 554181654 /nfs/dbraw/zinc/18/16/54/554181654.db2.gz ZTBYYXSNKKERJE-UHFFFAOYSA-N 0 0 453.633 5.124 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2sc3c(c2c1=O)CCCC3 ZINC000002395108 554182026 /nfs/dbraw/zinc/18/20/26/554182026.db2.gz WQMLXSGOPUWMJL-UHFFFAOYSA-N 0 0 460.024 5.215 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000002395759 554182621 /nfs/dbraw/zinc/18/26/21/554182621.db2.gz RBXPNLZNHVEONE-UHFFFAOYSA-N 0 0 467.660 5.551 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nc2sc(C)c(C)c2c1=O ZINC000002398035 554183908 /nfs/dbraw/zinc/18/39/08/554183908.db2.gz VPLLRHQPPQIANK-UHFFFAOYSA-N 0 0 478.437 5.063 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2C1=O ZINC000002401484 554186003 /nfs/dbraw/zinc/18/60/03/554186003.db2.gz BFZRUORGFSTFCI-KSEXSDGBSA-N 0 0 466.873 5.201 50 30 JKEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc32)c1 ZINC000002401781 554186369 /nfs/dbraw/zinc/18/63/69/554186369.db2.gz IDPKGQSDFCKHGZ-MUFRIFMGSA-N 0 0 483.597 5.314 50 30 JKEARN C[C@@H](c1ccccc1)N1C(=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002404339 554187703 /nfs/dbraw/zinc/18/77/03/554187703.db2.gz PYBIVMQQUMNHIC-ODCWNRFASA-N 0 0 488.481 5.103 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)c1 ZINC000002406590 554188755 /nfs/dbraw/zinc/18/87/55/554188755.db2.gz IFBFOYJYGSVIEK-LJQANCHMSA-N 0 0 495.354 5.327 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)c1 ZINC000002406589 554188848 /nfs/dbraw/zinc/18/88/48/554188848.db2.gz IFBFOYJYGSVIEK-IBGZPJMESA-N 0 0 495.354 5.327 50 30 JKEARN CCCCCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002406919 554189110 /nfs/dbraw/zinc/18/91/10/554189110.db2.gz BXCVWMNWYLGQLT-UHFFFAOYSA-N 0 0 456.999 5.623 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)c1 ZINC000002408074 554189968 /nfs/dbraw/zinc/18/99/68/554189968.db2.gz CZBMYAZYGUSZEZ-LJQANCHMSA-N 0 0 450.903 5.218 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc([C@@H](C)CC)cc2)c1=O ZINC000002412939 554193326 /nfs/dbraw/zinc/19/33/26/554193326.db2.gz AYQZILOHSAQFPO-FQEVSTJZSA-N 0 0 481.644 7.076 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000002415173 554194531 /nfs/dbraw/zinc/19/45/31/554194531.db2.gz XUKXOPJYWNLUIO-HSZRJFAPSA-N 0 0 494.872 5.200 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)c(OC)c1OC ZINC000002415732 554194715 /nfs/dbraw/zinc/19/47/15/554194715.db2.gz LTHKCMHDJNLBCX-MTJSOVHGSA-N 0 0 466.873 5.201 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)cc1 ZINC000002418610 554196858 /nfs/dbraw/zinc/19/68/58/554196858.db2.gz AVJLYKCVHGHSEO-HXUWFJFHSA-N 0 0 479.945 5.175 50 30 JKEARN O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1cccc2ccccc21 ZINC000002418656 554196865 /nfs/dbraw/zinc/19/68/65/554196865.db2.gz YMQNQHLUJVLLRQ-UHFFFAOYSA-N 0 0 450.519 5.996 50 30 JKEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C(C)(C)C)cc2)C3=O)cc(OC)c1OC ZINC000002419779 554197547 /nfs/dbraw/zinc/19/75/47/554197547.db2.gz OSUGCLTYGMVZNQ-QRVIBDJDSA-N 0 0 488.536 5.845 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)c(OC)c2)c1=O ZINC000002421780 554198752 /nfs/dbraw/zinc/19/87/52/554198752.db2.gz JHCHEBXAIZTOPQ-UHFFFAOYSA-N 0 0 499.615 5.525 50 30 JKEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(C(C)(C)C)cc2)c(=O)n1-c1ccccc1 ZINC000002424867 554200470 /nfs/dbraw/zinc/20/04/70/554200470.db2.gz ULESBJPNVNRPFY-FDAWAROLSA-N 0 0 486.579 5.772 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)c1 ZINC000002424513 554200482 /nfs/dbraw/zinc/20/04/82/554200482.db2.gz WVUHSHZGLQWMOO-HXUWFJFHSA-N 0 0 464.930 5.526 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002426312 554201601 /nfs/dbraw/zinc/20/16/01/554201601.db2.gz HUSGIXLFUAMJGP-UHFFFAOYSA-N 0 0 494.426 6.869 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc5ccccc5n4)nc3c1[C@H]2c1ccccc1 ZINC000002432043 554205566 /nfs/dbraw/zinc/20/55/66/554205566.db2.gz MWMJVEHORDNVQD-QHCPKHFHSA-N 0 0 473.536 5.507 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc21 ZINC000002438038 554208346 /nfs/dbraw/zinc/20/83/46/554208346.db2.gz CJNDVECFLRJXIO-UHFFFAOYSA-N 0 0 481.394 6.046 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 ZINC000002440070 554209309 /nfs/dbraw/zinc/20/93/09/554209309.db2.gz WJIQQQRVLVXJPZ-LJQANCHMSA-N 0 0 495.354 5.327 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 ZINC000002444491 554211746 /nfs/dbraw/zinc/21/17/46/554211746.db2.gz YVKHTHQROQEDSS-UHFFFAOYSA-N 0 0 493.814 5.190 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccc(Cl)c1 ZINC000002446629 554213851 /nfs/dbraw/zinc/21/38/51/554213851.db2.gz TYKUVWCTHAJCLM-UHFFFAOYSA-N 0 0 453.782 5.822 50 30 JKEARN CCOc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)cc1OC ZINC000002447208 554214687 /nfs/dbraw/zinc/21/46/87/554214687.db2.gz XUWNLUAKGMLUOH-MFOYZWKCSA-N 0 0 456.873 5.658 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000002448952 554216100 /nfs/dbraw/zinc/21/61/00/554216100.db2.gz OXGIPGKXZQPKCS-OAQYLSRUSA-N 0 0 478.957 5.834 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1cccc(C)c1 ZINC000002449341 554216494 /nfs/dbraw/zinc/21/64/94/554216494.db2.gz XCIKQQIUZAEKAL-UHFFFAOYSA-N 0 0 466.916 5.843 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002452452 554219535 /nfs/dbraw/zinc/21/95/35/554219535.db2.gz BPZPXYVNUYLKHH-UHFFFAOYSA-N 0 0 458.990 5.952 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccccc1 ZINC000002453095 554219969 /nfs/dbraw/zinc/21/99/69/554219969.db2.gz AZOAPMYEHITUHY-UHFFFAOYSA-N 0 0 467.598 5.990 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002454267 554221483 /nfs/dbraw/zinc/22/14/83/554221483.db2.gz HTRNQMSCJDMNKF-UHFFFAOYSA-N 0 0 474.552 6.178 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C ZINC000002502000 554229590 /nfs/dbraw/zinc/22/95/90/554229590.db2.gz RAYQODBKYPFYKL-VWLOTQADSA-N 0 0 454.526 5.042 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000002501999 554229623 /nfs/dbraw/zinc/22/96/23/554229623.db2.gz ZSVATJXGSDARGN-RUZDIDTESA-N 0 0 456.542 5.266 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000002502082 554229664 /nfs/dbraw/zinc/22/96/64/554229664.db2.gz GAWZTNWXELLWBQ-DEOSSOPVSA-N 0 0 474.944 5.387 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C ZINC000002501998 554229695 /nfs/dbraw/zinc/22/96/95/554229695.db2.gz ZSVATJXGSDARGN-VWLOTQADSA-N 0 0 456.542 5.266 50 30 JKEARN C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F ZINC000002510496 554231792 /nfs/dbraw/zinc/23/17/92/554231792.db2.gz JCOXSMASBJWQRG-UHFFFAOYSA-N 0 0 481.931 5.479 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)nnc1-c1ccco1 ZINC000002522916 554232580 /nfs/dbraw/zinc/23/25/80/554232580.db2.gz OQLIVAOQCHYGLH-UHFFFAOYSA-N 0 0 457.559 5.583 50 30 JKEARN C=CCn1c(CNc2cccc(Cl)c2C)nnc1SCC(=O)N(c1ccccc1)C(C)C ZINC000002532899 554233164 /nfs/dbraw/zinc/23/31/64/554233164.db2.gz IWJYKNJBRBACET-UHFFFAOYSA-N 0 0 470.042 5.572 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 ZINC000002542091 554233855 /nfs/dbraw/zinc/23/38/55/554233855.db2.gz NFUHHUIGNIHWIH-OAQYLSRUSA-N 0 0 460.883 5.965 50 30 JKEARN CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002542759 554234063 /nfs/dbraw/zinc/23/40/63/554234063.db2.gz GGXGISDDTPYHKD-MFKUBSTISA-N 0 0 453.951 5.278 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(C)c2)cc1 ZINC000002542952 554234116 /nfs/dbraw/zinc/23/41/16/554234116.db2.gz IFWGUALKOWSQMV-RDRPBHBLSA-N 0 0 483.593 6.087 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(Cl)c1)c1ccccc1Cl ZINC000002542955 554234396 /nfs/dbraw/zinc/23/43/96/554234396.db2.gz NXVLZSSWCHFCSB-RWPZCVJISA-N 0 0 494.403 6.686 50 30 JKEARN CCOc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002542999 554234431 /nfs/dbraw/zinc/23/44/31/554234431.db2.gz YYWZBMCMRZFIHT-VULFUBBASA-N 0 0 488.396 5.932 50 30 JKEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1ccccc1Br ZINC000002543743 554234451 /nfs/dbraw/zinc/23/44/51/554234451.db2.gz DUPXDQVETPDAPV-ZMOGYAJESA-N 0 0 488.794 5.642 50 30 JKEARN C=CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C ZINC000002544699 554234713 /nfs/dbraw/zinc/23/47/13/554234713.db2.gz XCKDXFBEANEIHR-UHFFFAOYSA-N 0 0 462.406 5.422 50 30 JKEARN C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000002544706 554235078 /nfs/dbraw/zinc/23/50/78/554235078.db2.gz JLBCWDKOKHFDEE-UHFFFAOYSA-N 0 0 474.449 5.802 50 30 JKEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1cccc2ccccc21 ZINC000002553345 554235649 /nfs/dbraw/zinc/23/56/49/554235649.db2.gz LIHBUBOCVNLCFD-JVWAILMASA-N 0 0 459.958 6.033 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OC(=O)c1ccc(C)cc1 ZINC000002553367 554235692 /nfs/dbraw/zinc/23/56/92/554235692.db2.gz QSOWLXIDBUVFOK-AFUMVMLFSA-N 0 0 453.951 5.197 50 30 JKEARN CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc2)cc1 ZINC000002553374 554235716 /nfs/dbraw/zinc/23/57/16/554235716.db2.gz MEXGSTJUKWRSLK-WPWMEQJKSA-N 0 0 482.005 6.059 50 30 JKEARN CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)cc1 ZINC000002578207 554237332 /nfs/dbraw/zinc/23/73/32/554237332.db2.gz SOFASAVNAXIGIV-UHFFFAOYSA-N 0 0 479.620 7.763 50 30 JKEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002577679 554237354 /nfs/dbraw/zinc/23/73/54/554237354.db2.gz DTLOWHYJXQSXDO-UHFFFAOYSA-N 0 0 466.740 6.732 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000002581842 554237669 /nfs/dbraw/zinc/23/76/69/554237669.db2.gz MZGRWAVZOMZXGQ-RPPGKUMJSA-N 0 0 492.359 5.681 50 30 JKEARN COc1cc(C(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CC(C)(C)C2)cc(OC)c1OC ZINC000002584066 554237914 /nfs/dbraw/zinc/23/79/14/554237914.db2.gz RUQRCEIDXVSQAV-UHFFFAOYSA-N 0 0 487.530 5.170 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 ZINC000002589718 554238447 /nfs/dbraw/zinc/23/84/47/554238447.db2.gz NOBLJJPDUGFNHA-JOCHJYFZSA-N 0 0 481.976 5.409 50 30 JKEARN O=C(CSc1nnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)s1)c1ccccc1 ZINC000002592836 554239047 /nfs/dbraw/zinc/23/90/47/554239047.db2.gz CUFOFVLVZZEWDS-UHFFFAOYSA-N 0 0 480.423 6.671 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nnc1-c1ccccc1F ZINC000002616880 554242087 /nfs/dbraw/zinc/24/20/87/554242087.db2.gz UPIBCRHMDUQBMW-UHFFFAOYSA-N 0 0 496.549 5.033 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 ZINC000002618185 554242535 /nfs/dbraw/zinc/24/25/35/554242535.db2.gz APJZVQKQSBYTOU-UHFFFAOYSA-N 0 0 453.571 5.282 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cc1 ZINC000002619036 554243970 /nfs/dbraw/zinc/24/39/70/554243970.db2.gz NNWYLKUOABCZGZ-UHFFFAOYSA-N 0 0 489.551 5.560 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(CCc3ccc(F)cc3)c2C)nnc1-c1ccncc1 ZINC000002621240 554246141 /nfs/dbraw/zinc/24/61/41/554246141.db2.gz JGADCKUTSYKDOR-UHFFFAOYSA-N 0 0 475.593 5.301 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C(C)=O)cc2)c1 ZINC000002621361 554246147 /nfs/dbraw/zinc/24/61/47/554246147.db2.gz IYMFEQLHHUYXIY-UHFFFAOYSA-N 0 0 498.988 5.185 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 ZINC000002623023 554247099 /nfs/dbraw/zinc/24/70/99/554247099.db2.gz HMGMETZPOGOSCV-UHFFFAOYSA-N 0 0 497.580 5.010 50 30 JKEARN N#Cc1ccc(CSc2nnc(NC(=O)c3oc4ccccc4c3COc3ccccc3)s2)cc1 ZINC000002624444 554248488 /nfs/dbraw/zinc/24/84/88/554248488.db2.gz SVUGBNRVTWEDRM-UHFFFAOYSA-N 0 0 498.589 6.280 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(F)c(F)c1 ZINC000002625908 554249670 /nfs/dbraw/zinc/24/96/70/554249670.db2.gz SKJZEYYZRIAPFF-UHFFFAOYSA-N 0 0 477.536 5.963 50 30 JKEARN C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000002626968 554250360 /nfs/dbraw/zinc/25/03/60/554250360.db2.gz PNDMRPPAXOJWFM-UHFFFAOYSA-N 0 0 475.017 5.782 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000002640117 554259546 /nfs/dbraw/zinc/25/95/46/554259546.db2.gz PQAJQVQBQKBALT-UHFFFAOYSA-N 0 0 473.579 5.243 50 30 JKEARN COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000002647143 554264511 /nfs/dbraw/zinc/26/45/11/554264511.db2.gz VVDUEDDCCNLDEQ-UHFFFAOYSA-N 0 0 497.576 5.215 50 30 JKEARN N#Cc1ccc(-c2ccc(OC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)cc2)cc1 ZINC000002647135 554264530 /nfs/dbraw/zinc/26/45/30/554264530.db2.gz NXANRHOAEISADB-MHZLTWQESA-N 0 0 480.951 6.345 50 30 JKEARN C=CCn1c(C)cc(C(=O)COC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc32)c1C ZINC000002651486 554267486 /nfs/dbraw/zinc/26/74/86/554267486.db2.gz NBIUVFXKHYRKLR-UHFFFAOYSA-N 0 0 472.972 6.508 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000002652854 554268684 /nfs/dbraw/zinc/26/86/84/554268684.db2.gz FIJQQSZPUIYIIA-UHFFFAOYSA-N 0 0 475.017 6.106 50 30 JKEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c2c1cccc2CC ZINC000002661718 554275057 /nfs/dbraw/zinc/27/50/57/554275057.db2.gz SAZMKYSGKLZLPN-UHFFFAOYSA-N 0 0 450.539 5.201 50 30 JKEARN CCCCOc1ccccc1/C=N/N=C1/NC(=O)C(Cc2c(Cl)cccc2Cl)S1 ZINC000002670971 554279394 /nfs/dbraw/zinc/27/93/94/554279394.db2.gz IOVNYFCQXZWIFU-NZYROCMPSA-N 0 0 450.391 5.337 50 30 JKEARN Cc1cc(C(=O)CSc2nc(C)cc(C)c2C#N)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1 ZINC000002679297 554281203 /nfs/dbraw/zinc/28/12/03/554281203.db2.gz PCSSQWAZXXCLMN-UHFFFAOYSA-N 0 0 477.939 6.625 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000002679457 554281557 /nfs/dbraw/zinc/28/15/57/554281557.db2.gz MPRHHZDBSJHLQK-UHFFFAOYSA-N 0 0 461.612 5.659 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000002680116 554281797 /nfs/dbraw/zinc/28/17/97/554281797.db2.gz LOTSJDZGOFSNBN-UHFFFAOYSA-N 0 0 473.450 7.219 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC ZINC000002704784 554295139 /nfs/dbraw/zinc/29/51/39/554295139.db2.gz GATLWWOJSWHNBS-QHCPKHFHSA-N 0 0 488.565 5.580 50 30 JKEARN N#Cc1c2c(sc1NC(=S)NC(=O)c1cc(-c3ccccc3)nc3ccccc31)CCC2 ZINC000002727048 554312962 /nfs/dbraw/zinc/31/29/62/554312962.db2.gz HHYOFXXTSVGHAX-UHFFFAOYSA-N 0 0 454.580 5.450 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccs1 ZINC000002727230 554313183 /nfs/dbraw/zinc/31/31/83/554313183.db2.gz JDZBMXGBJWSMSX-HFJWLAOPSA-N 0 0 481.614 5.087 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002727240 554313225 /nfs/dbraw/zinc/31/32/25/554313225.db2.gz XJKFCPGVVTYRBV-GAJHUEQPSA-N 0 0 498.626 5.314 50 30 JKEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000002727258 554313264 /nfs/dbraw/zinc/31/32/64/554313264.db2.gz XFXYOSXCRBTCPS-UUOWRZLLSA-N 0 0 469.578 5.217 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\S/C(=N\c2cccc(C)c2)N(c2cccc(C)c2)C1=O ZINC000002729021 554313799 /nfs/dbraw/zinc/31/37/99/554313799.db2.gz SGTLTLYGCWCCMK-VJJXQLHZSA-N 0 0 464.590 7.274 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)sc2C1 ZINC000002729105 554313827 /nfs/dbraw/zinc/31/38/27/554313827.db2.gz GZDAYWMUQJBQPE-YADARESESA-N 0 0 460.668 7.243 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002729654 554313964 /nfs/dbraw/zinc/31/39/64/554313964.db2.gz AOUGUJSAOGGWTF-DSTPSKMHSA-N 0 0 455.627 6.686 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002731844 554316093 /nfs/dbraw/zinc/31/60/93/554316093.db2.gz MYGPTVLOBSZFJE-VOIUYBSRSA-N 0 0 497.613 5.089 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1Cl ZINC000002731803 554316138 /nfs/dbraw/zinc/31/61/38/554316138.db2.gz AFGBAWUTJIXXJK-QMHKHESXSA-N 0 0 488.074 6.059 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(F)c1 ZINC000002731758 554316142 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ZINC000002816347 554362882 /nfs/dbraw/zinc/36/28/82/554362882.db2.gz URPACTZTAMNFSH-VJTPSNAYSA-N 0 0 460.580 9.161 50 30 JKEARN O=C1SC(SCc2ccccc2)=N/C1=C\c1cc(Br)ccc1OCc1ccccc1 ZINC000002824148 554365490 /nfs/dbraw/zinc/36/54/90/554365490.db2.gz SMAAZRWGGAPNMQ-STZFKDTASA-N 0 0 496.451 6.932 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(Cl)cc(Cl)c1OC)N(C(C)=O)c1ccccc1-2 ZINC000002825137 554365758 /nfs/dbraw/zinc/36/57/58/554365758.db2.gz ZRUQOGYNQOAVGJ-OAQYLSRUSA-N 0 0 489.384 5.576 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000002829851 554367794 /nfs/dbraw/zinc/36/77/94/554367794.db2.gz GFHDNHMPNXAMIZ-HSZRJFAPSA-N 0 0 481.614 5.002 50 30 biogenic JKEARN Cc1cc(-c2ccc(/N=C/c3ccc(N(C)C)cc3)c(C)c2)ccc1/N=C/c1ccc(N(C)C)cc1 ZINC000002832041 554368368 /nfs/dbraw/zinc/36/83/68/554368368.db2.gz QGGREIRMKHRYID-WXGDAXOSSA-N 0 0 474.652 7.604 50 30 JKEARN Cc1cc(-c2ccc(/N=C/c3cccc4ccccc34)c(C)c2)ccc1/N=C/c1cccc2ccccc12 ZINC000002839339 554371904 /nfs/dbraw/zinc/37/19/04/554371904.db2.gz WMHKGZCGHZUNET-DNJOOXRZSA-N 0 0 488.634 9.778 50 30 JKEARN CCc1c(C)sc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1C#N ZINC000002840471 554372225 /nfs/dbraw/zinc/37/22/25/554372225.db2.gz DJPYWHUPUQEOJL-CYBMUJFWSA-N 0 0 476.549 6.086 50 30 JKEARN C=CCN(CC=C)C(=O)c1cc2c(n(-c3ccc(Cl)c(Cl)c3)c1=O)CC(C)(C)CC2=O ZINC000002840932 554372701 /nfs/dbraw/zinc/37/27/01/554372701.db2.gz JNXTXKCLAXYNOX-UHFFFAOYSA-N 0 0 459.373 5.114 50 30 JKEARN C=CCc1ccccc1OCCOc1c(Cl)cc(Cl)cc1/C=C1\SC(=S)N(C)C1=O ZINC000002843983 554374936 /nfs/dbraw/zinc/37/49/36/554374936.db2.gz NOYKDVKCIOICOH-UNOMPAQXSA-N 0 0 480.438 6.011 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000002844358 554375150 /nfs/dbraw/zinc/37/51/50/554375150.db2.gz XUUHUZHEKIAJOS-HRFSGMKKSA-N 0 0 483.520 5.113 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000002845077 554375444 /nfs/dbraw/zinc/37/54/44/554375444.db2.gz ZIXWZEJLTGVUDZ-CCLHPLFOSA-N 0 0 473.569 5.992 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000002845075 554375457 /nfs/dbraw/zinc/37/54/57/554375457.db2.gz ZIXWZEJLTGVUDZ-NFQMXDRXSA-N 0 0 473.569 5.992 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000002845001 554375463 /nfs/dbraw/zinc/37/54/63/554375463.db2.gz JCOWTPNZQQDCGX-XDHUDOTRSA-N 0 0 498.392 5.901 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000002845171 554375740 /nfs/dbraw/zinc/37/57/40/554375740.db2.gz KCMRFVOCQGRGHV-SBUREZEXSA-N 0 0 473.466 5.769 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3ccccc3I)sc2C1 ZINC000002845407 554375771 /nfs/dbraw/zinc/37/57/71/554375771.db2.gz WYEGQOGYFJKBLH-GFCCVEGCSA-N 0 0 464.372 5.628 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)SC1=S ZINC000002847930 554376618 /nfs/dbraw/zinc/37/66/18/554376618.db2.gz LEGQPIVAZLMFCF-XDHOZWIPSA-N 0 0 490.444 5.732 50 30 JKEARN C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000002859586 554386520 /nfs/dbraw/zinc/38/65/20/554386520.db2.gz TYOAYGLNCSVLHX-UHFFFAOYSA-N 0 0 477.417 5.698 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nnc1-c1cccc(C)c1 ZINC000002860434 554386627 /nfs/dbraw/zinc/38/66/27/554386627.db2.gz TUOGAVVJMCSWOY-GOSISDBHSA-N 0 0 493.702 6.088 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(C)c(Cl)c1 ZINC000002860402 554386632 /nfs/dbraw/zinc/38/66/32/554386632.db2.gz ZCQNEGWUIQWWLI-UHFFFAOYSA-N 0 0 470.982 5.000 50 30 JKEARN C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000002860583 554387047 /nfs/dbraw/zinc/38/70/47/554387047.db2.gz BSBYVSFAOQWYAA-UHFFFAOYSA-N 0 0 485.569 5.037 50 30 JKEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000002860775 554387397 /nfs/dbraw/zinc/38/73/97/554387397.db2.gz WLSBMUHYMZHRIP-UHFFFAOYSA-N 0 0 467.809 5.746 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccc(OC)cc1 ZINC000002861538 554388215 /nfs/dbraw/zinc/38/82/15/554388215.db2.gz AZUQYCAJEOXIBX-UHFFFAOYSA-N 0 0 477.615 5.302 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000002861692 554388567 /nfs/dbraw/zinc/38/85/67/554388567.db2.gz VLKCTFXFFRTRFC-RUZDIDTESA-N 0 0 475.526 5.036 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1ccccc1 ZINC000002861936 554388870 /nfs/dbraw/zinc/38/88/70/554388870.db2.gz PHZKZGJAKUGRSR-UHFFFAOYSA-N 0 0 453.782 5.822 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)c1 ZINC000002862425 554389285 /nfs/dbraw/zinc/38/92/85/554389285.db2.gz AUYNSQXZHKSQJW-VWLOTQADSA-N 0 0 455.485 5.551 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1-c1ccccc1F ZINC000002867113 554392549 /nfs/dbraw/zinc/39/25/49/554392549.db2.gz GYBPLSSVTTVWLH-UHFFFAOYSA-N 0 0 481.778 5.417 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)c1C#N ZINC000002875482 554398063 /nfs/dbraw/zinc/39/80/63/554398063.db2.gz NZMONLGVAHWSEI-MSOLQXFVSA-N 0 0 459.497 5.600 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3Cl)CC2=O)N1 ZINC000002881112 554403011 /nfs/dbraw/zinc/40/30/11/554403011.db2.gz CHNGUGXUXZJFRW-GKVSMKOHSA-N 0 0 479.960 5.382 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1ccccc1F ZINC000002881974 554404193 /nfs/dbraw/zinc/40/41/93/554404193.db2.gz IEIILTWOBFYBSJ-UHFFFAOYSA-N 0 0 483.313 5.042 50 30 JKEARN O=C(CO/N=C/c1ccccc1O)N(Cc1ccccc1)[C@H](Cc1ccccc1)c1ccco1 ZINC000002897169 554409772 /nfs/dbraw/zinc/40/97/72/554409772.db2.gz AOUJGUGULPXLHY-LBYSXPAKSA-N 0 0 454.526 5.349 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1I)Nc1c3ccccc3ccc12 ZINC000002896842 554409808 /nfs/dbraw/zinc/40/98/08/554409808.db2.gz UYGBPAQSPSAZQT-XMMPIXPASA-N 0 0 479.361 6.754 50 30 JKEARN O=C(CO/N=C/c1ccccc1O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)c1ccco1 ZINC000002897167 554409813 /nfs/dbraw/zinc/40/98/13/554409813.db2.gz AOUJGUGULPXLHY-CSLYNHGHSA-N 0 0 454.526 5.349 50 30 JKEARN CCN(CCCNC(=O)c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)c1ccccc1 ZINC000002959573 554413317 /nfs/dbraw/zinc/41/33/17/554413317.db2.gz GCKRZHMWEIESHB-UHFFFAOYSA-N 0 0 455.587 5.546 50 30 JKEARN CCN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C2=C1CCCC2=O ZINC000002997422 554421919 /nfs/dbraw/zinc/42/19/19/554421919.db2.gz XTMVGYZRBFYUFJ-UHFFFAOYSA-N 0 0 491.609 5.196 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 ZINC000002998769 554422132 /nfs/dbraw/zinc/42/21/32/554422132.db2.gz SOHPBJNJTUIJOD-UHFFFAOYSA-N 0 0 498.984 5.544 50 30 JKEARN Cc1ccc(COc2cccc(C3C4=C(CC(C)(C)CC4=O)OC4=C3C(=O)CC(C)(C)C4)c2)cc1 ZINC000002999486 554422462 /nfs/dbraw/zinc/42/24/62/554422462.db2.gz GSELXVUNUCPKQW-UHFFFAOYSA-N 0 0 470.609 6.974 50 30 JKEARN C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000002999471 554422520 /nfs/dbraw/zinc/42/25/20/554422520.db2.gz CXKWRZCVZNIKBH-UHFFFAOYSA-N 0 0 498.461 6.329 50 30 JKEARN CCSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccc(Br)cc2)c1C#N ZINC000003186179 554428983 /nfs/dbraw/zinc/42/89/83/554428983.db2.gz GWWZSNPZPVYMAY-UHFFFAOYSA-N 0 0 452.377 6.056 50 30 JKEARN N#Cc1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)cc1 ZINC000003244108 554436248 /nfs/dbraw/zinc/43/62/48/554436248.db2.gz BCTHVAVBUJHYJA-UHFFFAOYSA-N 0 0 453.470 5.412 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 ZINC000003248572 554436836 /nfs/dbraw/zinc/43/68/36/554436836.db2.gz VTWKLOMPEFXJEA-UHFFFAOYSA-N 0 0 494.597 6.696 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000003260809 554438617 /nfs/dbraw/zinc/43/86/17/554438617.db2.gz RVRCWXRYPGRPQB-PKNBQFBNSA-N 0 0 488.956 5.321 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000003264952 554439216 /nfs/dbraw/zinc/43/92/16/554439216.db2.gz RGTLMPHNKPDLRQ-NTCAYCPXSA-N 0 0 482.927 5.259 50 30 JKEARN CC(C)c1ccccc1-n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O ZINC000003277005 554441091 /nfs/dbraw/zinc/44/10/91/554441091.db2.gz PWXPUYJUNFJMDT-UHFFFAOYSA-N 0 0 489.000 5.765 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Cc3cccs3)n1C1CCCCC1)CCCC2 ZINC000003291073 554444401 /nfs/dbraw/zinc/44/44/01/554444401.db2.gz ZRXHAVSCIPZVDP-UHFFFAOYSA-N 0 0 497.715 5.978 50 30 JKEARN Cc1nc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c(Cl)cc1Cl ZINC000003294423 554445525 /nfs/dbraw/zinc/44/55/25/554445525.db2.gz ZYKSEPAKVCFLHP-UHFFFAOYSA-N 0 0 472.353 5.515 50 30 JKEARN N#Cc1ccc(C(=O)Nc2ccc(N(CCc3ccccc3)C(=O)c3ccc(C#N)cc3)cc2)cc1 ZINC000003299040 554446745 /nfs/dbraw/zinc/44/67/45/554446745.db2.gz OMBLSSPSIMBMGV-UHFFFAOYSA-N 0 0 470.532 5.572 50 30 JKEARN Cc1ccc(-c2oc(NC(=O)c3c(Cl)cccc3Cl)c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000003305401 554448029 /nfs/dbraw/zinc/44/80/29/554448029.db2.gz KJMPQBHOLHFAPY-UHFFFAOYSA-N 0 0 461.348 7.661 50 30 JKEARN N#Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)oc(-c2ccco2)c1-c1ccco1 ZINC000003306530 554448343 /nfs/dbraw/zinc/44/83/43/554448343.db2.gz ORLRXVBQVMWYSW-UHFFFAOYSA-N 0 0 469.305 7.445 50 30 JKEARN N#Cc1ccc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C(F)(F)F)c2)CCCC4)cc1 ZINC000003321672 554451009 /nfs/dbraw/zinc/45/10/09/554451009.db2.gz GRYXAQOEVOVTQE-UHFFFAOYSA-N 0 0 497.567 6.509 50 30 JKEARN COc1cc(C(=O)OCC(=O)Nc2cccc(C#N)c2)ccc1OCc1ccc(Cl)cc1Cl ZINC000003332280 554453167 /nfs/dbraw/zinc/45/31/67/554453167.db2.gz JUSGLIRLCYXESU-UHFFFAOYSA-N 0 0 485.323 5.248 50 30 JKEARN CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(Br)cc2)cc1 ZINC000003351992 554456999 /nfs/dbraw/zinc/45/69/99/554456999.db2.gz JJLQRCLQKHVWTD-UHFFFAOYSA-N 0 0 491.414 6.259 50 30 JKEARN N#Cc1ccsc1NC(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1 ZINC000003366900 554459556 /nfs/dbraw/zinc/45/95/56/554459556.db2.gz VTEPRGGJZFTKKD-UHFFFAOYSA-N 0 0 454.573 5.727 50 30 JKEARN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2cccc(Cl)c2)cc1 ZINC000003428536 554463340 /nfs/dbraw/zinc/46/33/40/554463340.db2.gz DYZMKKGHKJCYPH-UHFFFAOYSA-N 0 0 489.988 5.589 50 30 JKEARN C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C1CCCC1)C(=O)Nc1cccc(C#N)c1 ZINC000003449724 554464916 /nfs/dbraw/zinc/46/49/16/554464916.db2.gz NCEHESZABRSDLV-AWEZNQCLSA-N 0 0 452.967 5.156 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 ZINC000003772516 554470552 /nfs/dbraw/zinc/47/05/52/554470552.db2.gz GCNPVFFCXSSQBL-NRFANRHFSA-N 0 0 462.966 5.467 50 30 JKEARN O=C1C(=O)N(Cc2ccccc2)[C@]2(c3ccccc3)Nc3ccccc3N=C(c3ccccc3)C12 ZINC000003772524 554470555 /nfs/dbraw/zinc/47/05/55/554470555.db2.gz PTMWVSDJFFFPIZ-PMERELPUSA-N 0 0 457.533 5.400 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)cc1 ZINC000004089331 554472578 /nfs/dbraw/zinc/47/25/78/554472578.db2.gz YSQLFHFZQBJKDZ-SCMILFJUSA-N 0 0 457.624 6.212 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc(O)c2)N(CCc2ccccc2)C1=O ZINC000004089377 554472770 /nfs/dbraw/zinc/47/27/70/554472770.db2.gz MADGAUPKISSMOK-SLJQUXCSSA-N 0 0 459.596 5.609 50 30 JKEARN N#C[C@@H](c1cccc(Cl)c1)[C@@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000004546951 554478442 /nfs/dbraw/zinc/47/84/42/554478442.db2.gz UGOKGNOHVCNHEW-VXKWHMMOSA-N 0 0 473.197 7.420 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4cccc(Cl)c4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004793456 554480411 /nfs/dbraw/zinc/48/04/11/554480411.db2.gz IUFHXINPUPOGCA-NRFANRHFSA-N 0 0 492.044 6.225 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3Cl)[nH]c(=O)c1[C@H]2c1ccccc1 ZINC000004793522 554480733 /nfs/dbraw/zinc/48/07/33/554480733.db2.gz HDKROKZZQSZRCC-FQEVSTJZSA-N 0 0 496.007 6.055 50 30 JKEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000004793739 554480742 /nfs/dbraw/zinc/48/07/42/554480742.db2.gz UEURFZFEQBLJGD-QGZVFWFLSA-N 0 0 474.424 5.235 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3Cl)[nH]c(=O)c1[C@@H]2c1ccccc1 ZINC000004793525 554480791 /nfs/dbraw/zinc/48/07/91/554480791.db2.gz HDKROKZZQSZRCC-HXUWFJFHSA-N 0 0 496.007 6.055 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC[C@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000005223691 554487584 /nfs/dbraw/zinc/48/75/84/554487584.db2.gz SHBFRAVLHSPWTB-PIIWDFAUSA-N 0 0 484.596 5.505 50 30 biogenic JKEARN CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccc(OC)c(OC)c1 ZINC000005354701 554489025 /nfs/dbraw/zinc/48/90/25/554489025.db2.gz LREHYXREGDTBCK-UHFFFAOYSA-N 0 0 456.590 6.072 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1 ZINC000005397470 554490073 /nfs/dbraw/zinc/49/00/73/554490073.db2.gz CIMNUMMCCYYXEF-SANMLTNESA-N 0 0 455.598 7.079 50 30 JKEARN N#Cc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1 ZINC000005568050 554492253 /nfs/dbraw/zinc/49/22/53/554492253.db2.gz DXKXAQKVNATVEA-UHFFFAOYSA-N 0 0 486.535 6.309 50 30 JKEARN COc1ccc(/C(C)=N\OCc2nc3c4c(ncn3n2)oc(-c2ccccc2)c4-c2ccccc2)cc1 ZINC000005910142 554495328 /nfs/dbraw/zinc/49/53/28/554495328.db2.gz GHXOHBJAOPZUPY-APTWKGOFSA-N 0 0 489.535 6.154 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000005918712 554495732 /nfs/dbraw/zinc/49/57/32/554495732.db2.gz RDFDYWZONGASSH-XHCCPWGMSA-N 0 0 498.579 5.362 50 30 JKEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000005918240 554495774 /nfs/dbraw/zinc/49/57/74/554495774.db2.gz KCHLKBUSKSMWRT-IBVKSMDESA-N 0 0 453.517 5.221 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005928424 554496008 /nfs/dbraw/zinc/49/60/08/554496008.db2.gz BQXNLFIPJGFQFJ-QHCPKHFHSA-N 0 0 495.714 6.369 50 30 JKEARN O=C1C=C2C(=N[C@]34CCCC[C@H]3[C@H](c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 ZINC000005940319 554496491 /nfs/dbraw/zinc/49/64/91/554496491.db2.gz IXGQAFZANVLSEL-YBAOVTMCSA-N 0 0 468.600 6.913 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000005928489 554496508 /nfs/dbraw/zinc/49/65/08/554496508.db2.gz SPSDARWZYQSLRY-OAQYLSRUSA-N 0 0 488.625 6.307 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000005928972 554496595 /nfs/dbraw/zinc/49/65/95/554496595.db2.gz AIRJXPHFYPHROZ-DEOSSOPVSA-N 0 0 468.578 6.258 50 30 JKEARN CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)C(C)C ZINC000005948553 554498272 /nfs/dbraw/zinc/49/82/72/554498272.db2.gz IVAAXOSLJGMVAF-GDLZYMKVSA-N 0 0 483.608 7.109 50 30 JKEARN CC(=NN=c1cc(-c2ccccc2)c2cc(Br)ccc2[nH]1)c1ccc(Br)o1 ZINC000006014549 554499516 /nfs/dbraw/zinc/49/95/16/554499516.db2.gz QCYCSHOKSKTRNK-MXAYSNPKSA-N 0 0 485.179 6.856 50 30 JKEARN COc1cc(Br)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000006077177 554502793 /nfs/dbraw/zinc/50/27/93/554502793.db2.gz HOLXXBSSCUJNFT-AREMUKBSSA-N 0 0 492.413 6.929 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1O ZINC000006089705 554504036 /nfs/dbraw/zinc/50/40/36/554504036.db2.gz ZTJMXHCBMVCAOS-VULFUBBASA-N 0 0 480.362 6.178 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2C#N)cc1 ZINC000006089874 554504049 /nfs/dbraw/zinc/50/40/49/554504049.db2.gz YLBNYMLWEDKJLX-UHFFFAOYSA-N 0 0 495.604 6.425 50 30 JKEARN N#Cc1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000006101674 554505346 /nfs/dbraw/zinc/50/53/46/554505346.db2.gz KBXGIDDSGIUKFE-UHFFFAOYSA-N 0 0 488.965 5.920 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c(OC)c1 ZINC000006136501 554508210 /nfs/dbraw/zinc/50/82/10/554508210.db2.gz MRCPUGFTTNCNRG-UHFFFAOYSA-N 0 0 481.577 6.035 50 30 JKEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006143652 554509156 /nfs/dbraw/zinc/50/91/56/554509156.db2.gz DTBJOKMPLGEHEC-QHCPKHFHSA-N 0 0 499.636 5.828 50 30 JKEARN COc1cc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000006143981 554509602 /nfs/dbraw/zinc/50/96/02/554509602.db2.gz IIFUXBZLXYRZSW-NRFANRHFSA-N 0 0 489.597 5.221 50 30 JKEARN CN(C)c1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCCCCC3)c2C#N)cc1 ZINC000006147970 554511473 /nfs/dbraw/zinc/51/14/73/554511473.db2.gz IUUWWYBOWXYFSL-UHFFFAOYSA-N 0 0 470.642 5.848 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3ccc(Br)cc3)nc(NCc3ccco3)n2)cc1 ZINC000006156944 554513036 /nfs/dbraw/zinc/51/30/36/554513036.db2.gz ONMWIDFBCDHZIL-DHRITJCHSA-N 0 0 494.353 5.037 50 30 JKEARN Cc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c(C)c1 ZINC000006177728 554515363 /nfs/dbraw/zinc/51/53/63/554515363.db2.gz IVBZLZSDEFBHKU-UHFFFAOYSA-N 0 0 463.606 6.943 50 30 JKEARN COc1ccc(-c2cc(C3CC3)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2C#N)cc1 ZINC000006181821 554515985 /nfs/dbraw/zinc/51/59/85/554515985.db2.gz VZLCLMLJYIVHQW-UHFFFAOYSA-N 0 0 483.515 6.256 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc2cccnc21 ZINC000006190390 554516600 /nfs/dbraw/zinc/51/66/00/554516600.db2.gz OZFPGQKSNICYDI-UHFFFAOYSA-N 0 0 472.573 6.566 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3cc(C)cc(C)c3)c2C#N)cc1 ZINC000006193984 554517916 /nfs/dbraw/zinc/51/79/16/554517916.db2.gz GDPVDIIBKNWLOM-UHFFFAOYSA-N 0 0 479.605 6.644 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000006197055 554519176 /nfs/dbraw/zinc/51/91/76/554519176.db2.gz MECLGBRZOKGECQ-BGOLNKOXSA-N 0 0 490.559 6.236 50 30 JKEARN CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)cc1 ZINC000006246495 554522912 /nfs/dbraw/zinc/52/29/12/554522912.db2.gz HSOJLDOXECLNRR-UHFFFAOYSA-N 0 0 477.589 6.529 50 30 JKEARN Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000006280725 554524851 /nfs/dbraw/zinc/52/48/51/554524851.db2.gz FCFZUGMQSQSIRZ-UHFFFAOYSA-N 0 0 469.997 6.980 50 30 JKEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000006282977 554525871 /nfs/dbraw/zinc/52/58/71/554525871.db2.gz GKZMBERDROBEDI-OAQYLSRUSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccc(-c2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc3c2CCc2ccccc2-3)cc1 ZINC000006296984 554528437 /nfs/dbraw/zinc/52/84/37/554528437.db2.gz XVEWTTCDMFOOBR-UHFFFAOYSA-N 0 0 480.951 6.310 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(OCc3ccccc3)c2)C1=O ZINC000006378672 554532626 /nfs/dbraw/zinc/53/26/26/554532626.db2.gz WQBCUAUAOYNPQB-ULJHMMPZSA-N 0 0 487.577 5.818 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2cccc(C)c2)C1=O ZINC000006378684 554532888 /nfs/dbraw/zinc/53/28/88/554532888.db2.gz GSUNFRSDJKXGPG-UQQQWYQISA-N 0 0 485.605 6.426 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccc(F)cc2)C1=O ZINC000006378683 554532918 /nfs/dbraw/zinc/53/29/18/554532918.db2.gz VIUYTRKALLDGEL-JLPGSUDCSA-N 0 0 489.568 6.257 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000006406330 554533496 /nfs/dbraw/zinc/53/34/96/554533496.db2.gz XVIZQTHDEXETNL-QHCPKHFHSA-N 0 0 497.469 5.814 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(C)o2)cc1OC ZINC000006407873 554534262 /nfs/dbraw/zinc/53/42/62/554534262.db2.gz ACBYBEAGYDHYOL-UZTOHYMASA-N 0 0 479.573 5.166 50 30 JKEARN Cc1sc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)c(C#N)c1-c1ccccc1 ZINC000006429607 554535853 /nfs/dbraw/zinc/53/58/53/554535853.db2.gz ALKWOIQXDIFBPX-UHFFFAOYSA-N 0 0 474.589 7.075 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1 ZINC000006442298 554536487 /nfs/dbraw/zinc/53/64/87/554536487.db2.gz MHRHIQBXDNFCKK-UHFFFAOYSA-N 0 0 465.578 6.335 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(C)c2)cc1OC ZINC000006442994 554537243 /nfs/dbraw/zinc/53/72/43/554537243.db2.gz MJZRDBHSMXKXPL-SKCUWOTOSA-N 0 0 489.612 5.573 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000006446062 554540211 /nfs/dbraw/zinc/54/02/11/554540211.db2.gz KEHZWXHAWZOJNM-SDHSZQHLSA-N 0 0 480.365 5.733 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Cc3ccccc3)n1-c1ccccc1)CCCC2 ZINC000006446363 554540522 /nfs/dbraw/zinc/54/05/22/554540522.db2.gz NYKJOIILLRLGSX-UHFFFAOYSA-N 0 0 485.638 5.401 50 30 JKEARN O=C1c2ccccc2-c2ccc(-c3[nH]c(-c4ccc(C#Cc5ccccc5)cc4)nc3-c3ccccc3)cc21 ZINC000006446352 554540529 /nfs/dbraw/zinc/54/05/29/554540529.db2.gz OCVFJBWTQYQJHQ-UHFFFAOYSA-N 0 0 498.585 8.022 50 30 JKEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(F)c1 ZINC000006446555 554541024 /nfs/dbraw/zinc/54/10/24/554541024.db2.gz AXDYVRHGFWENCJ-NRFANRHFSA-N 0 0 466.306 5.367 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c(c1C(F)(F)F)CCCCC2 ZINC000006456761 554541513 /nfs/dbraw/zinc/54/15/13/554541513.db2.gz FELBLNFYXFSGEA-UHFFFAOYSA-N 0 0 457.880 5.764 50 30 JKEARN N#Cc1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(c1C(F)(F)F)CCCCC2 ZINC000006457003 554541539 /nfs/dbraw/zinc/54/15/39/554541539.db2.gz VYICHBNRMLOCQM-UHFFFAOYSA-N 0 0 453.917 5.303 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000006472024 554543390 /nfs/dbraw/zinc/54/33/90/554543390.db2.gz ZXMONIZJCBJNBI-XOFWUJAUSA-N 0 0 471.598 5.765 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 ZINC000006472025 554543405 /nfs/dbraw/zinc/54/34/05/554543405.db2.gz KPOMMKGGARAFJI-PQHDRGKASA-N 0 0 483.634 5.635 50 30 JKEARN Clc1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1 ZINC000006473833 554543686 /nfs/dbraw/zinc/54/36/86/554543686.db2.gz HIKFMZKHUJFWCD-OGLMXYFKSA-N 0 0 481.947 6.718 50 30 JKEARN O=C(Oc1ccc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc1)c1cccc(Br)c1 ZINC000006473684 554543706 /nfs/dbraw/zinc/54/37/06/554543706.db2.gz BRRFMXGFQKLADO-MOSHPQCFSA-N 0 0 479.355 5.560 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc2ccccc21 ZINC000006474320 554544095 /nfs/dbraw/zinc/54/40/95/554544095.db2.gz AFOIKFGMPULRTH-UHFFFAOYSA-N 0 0 471.585 7.171 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(O)cc3)n1-c1ccccc1)CCCC2 ZINC000006474626 554544362 /nfs/dbraw/zinc/54/43/62/554544362.db2.gz ZCBWHZQWDRDCLT-UHFFFAOYSA-N 0 0 487.610 5.183 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc(Cl)cc2Cl)C1=O ZINC000006489656 554546113 /nfs/dbraw/zinc/54/61/13/554546113.db2.gz XYQROGOQMSYTOH-PXNMLYILSA-N 0 0 454.762 6.190 50 30 JKEARN COc1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000006924670 554562253 /nfs/dbraw/zinc/56/22/53/554562253.db2.gz LJWJCOMCUOPWML-JMCHZZBBSA-N 0 0 497.532 6.672 50 30 JKEARN COc1ccc(/C=N/Nc2nc3c(c(=O)n2-c2ccccc2)C2(CCCCC2)Cc2ccccc2-3)cc1 ZINC000006924759 554562296 /nfs/dbraw/zinc/56/22/96/554562296.db2.gz VUXBTUSWNHZYDJ-RUMWWMSVSA-N 0 0 490.607 6.112 50 30 JKEARN O=C1SC(SCc2ccc(Cl)cc2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000006996998 554563103 /nfs/dbraw/zinc/56/31/03/554563103.db2.gz HKLRJXIQZJHLAR-WQRHYEAKSA-N 0 0 456.932 6.412 50 30 JKEARN O=S(=O)(N=C(Nc1ccc(F)c(Cl)c1)c1ccccc1)c1ccc(Br)cc1 ZINC000007004643 554563224 /nfs/dbraw/zinc/56/32/24/554563224.db2.gz IHWQFVVBIKHBMG-UHFFFAOYSA-N 0 0 467.747 5.489 50 30 JKEARN CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC ZINC000008214697 554564205 /nfs/dbraw/zinc/56/42/05/554564205.db2.gz VLPFTAMPNXLGLX-UHFFFAOYSA-N 0 0 470.691 7.066 50 30 endogenous,investigational JKEARN Clc1ccc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)c(Cl)c1 ZINC000008383311 554566403 /nfs/dbraw/zinc/56/64/03/554566403.db2.gz DSXWXGIVOXEDKP-MPSJPESQSA-N 0 0 497.469 8.622 50 30 JKEARN CCCCCCCCOc1ccc(/C=C/c2ccc3cc(Br)ccc3n2)c(F)c1F ZINC000008383550 554566519 /nfs/dbraw/zinc/56/65/19/554566519.db2.gz BNZKEZQHYCQDJX-XYOKQWHBSA-N 0 0 474.389 8.185 50 30 JKEARN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1cccc(Cl)c1 ZINC000008383711 554566962 /nfs/dbraw/zinc/56/69/62/554566962.db2.gz DBUCFVXTOBTIJV-FSJBWODESA-N 0 0 456.842 5.190 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000008383908 554567401 /nfs/dbraw/zinc/56/74/01/554567401.db2.gz FUIBZUNBGGTVCK-XHCCPWGMSA-N 0 0 499.563 5.417 50 30 JKEARN C=C[C@](C)(CC[C@@H]1[C@](C)(OC(C)=O)C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O ZINC000008384606 554567837 /nfs/dbraw/zinc/56/78/37/554567837.db2.gz MVDHXJJRAHSUOY-OSYPULLBSA-N 0 0 450.616 5.380 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccc(C)cc3)cs2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000008384936 554568085 /nfs/dbraw/zinc/56/80/85/554568085.db2.gz YBEGRPKZHNORRV-VULFUBBASA-N 0 0 488.525 5.701 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)C[C@@]1(C)CC(C)(C)C[C@]2(O/C(=N/c2ccccc2)Nc2ccccc2)C1 ZINC000008385051 554568159 /nfs/dbraw/zinc/56/81/59/554568159.db2.gz LNHOVBUNNLMXMP-CONSDPRKSA-N 0 0 470.657 7.847 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N\c1ccccc1Br ZINC000008385153 554568216 /nfs/dbraw/zinc/56/82/16/554568216.db2.gz ZNTHHQTVFSBICE-VWOFGYOZSA-N 0 0 486.435 5.521 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000008385123 554568228 /nfs/dbraw/zinc/56/82/28/554568228.db2.gz CHZALJYYBBNSSZ-PAEYTKSYSA-N 0 0 466.390 5.291 50 30 JKEARN O=C(Oc1ccccc1C=NN=c1[nH]c2ccccc2s1)c1cccc(Br)c1 ZINC000008385615 554568635 /nfs/dbraw/zinc/56/86/35/554568635.db2.gz UZLMCHFGUNMAPT-YDZHTSKRSA-N 0 0 452.333 5.724 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N/c1ccc2c(c1)c1ccccc1n2CC ZINC000008385917 554568915 /nfs/dbraw/zinc/56/89/15/554568915.db2.gz WJWMTVADDTYTCL-LWPYMBBZSA-N 0 0 496.636 5.638 50 30 JKEARN CCCCCCCCCCCCCCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccc(N)cc2)N1 ZINC000008386504 554569394 /nfs/dbraw/zinc/56/93/94/554569394.db2.gz PSOCYYGLIJCLFV-XMMPIXPASA-N 0 0 469.592 6.813 50 30 JKEARN COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(Br)c1OCc1ccccc1C#N ZINC000008396100 554570733 /nfs/dbraw/zinc/57/07/33/554570733.db2.gz CMHXCLJWSLAKOW-VXLYETTFSA-N 0 0 487.375 5.353 50 30 JKEARN CCOc1ccc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc1 ZINC000008396131 554570767 /nfs/dbraw/zinc/57/07/67/554570767.db2.gz SQEONSZRSOUFQJ-DSTPSKMHSA-N 0 0 456.611 7.019 50 30 JKEARN CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 ZINC000008396195 554571013 /nfs/dbraw/zinc/57/10/13/554571013.db2.gz WRUJZMBXFRCCIH-XKZIYDEJSA-N 0 0 494.403 6.048 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3ccc(OC)cc3)C2=O)cc1 ZINC000008396286 554571030 /nfs/dbraw/zinc/57/10/30/554571030.db2.gz YOGOAOBEWOADIF-HSZRJFAPSA-N 0 0 483.634 5.317 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(C(C)C)c(OCC)cc2C)C1=O ZINC000008396231 554571037 /nfs/dbraw/zinc/57/10/37/554571037.db2.gz UTJHMGCZVKZZOC-JCMHNJIXSA-N 0 0 479.598 5.379 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3cccc(OC)c3)C2=O)cc1 ZINC000008396363 554571164 /nfs/dbraw/zinc/57/11/64/554571164.db2.gz INJOTUAQTBNYJJ-HSZRJFAPSA-N 0 0 483.634 5.317 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCC(=O)c3cccs3)nc3c2C[C@H](C(C)(C)C)CC3)cc1 ZINC000008396474 554571297 /nfs/dbraw/zinc/57/12/97/554571297.db2.gz PQZLFIZRGDRPAD-GOSISDBHSA-N 0 0 476.667 6.816 50 30 JKEARN O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1Cc1cccnc1 ZINC000008396536 554571379 /nfs/dbraw/zinc/57/13/79/554571379.db2.gz MDBAQOXEVOCHLL-TXLBOVLDSA-N 0 0 458.562 5.625 50 30 JKEARN CCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000008397301 554572479 /nfs/dbraw/zinc/57/24/79/554572479.db2.gz RJRXSXFOLLBIFZ-ZQHSETAFSA-N 0 0 478.658 6.465 50 30 JKEARN CCN(CC)c1ccc(/C=C2\C(=O)/C(=C\c3ccc(N(CC)CC)cc3)[C@@H]3CC[C@H]2N3C)cc1 ZINC000008398082 554572900 /nfs/dbraw/zinc/57/29/00/554572900.db2.gz HXEFDMVBFPTIBQ-BWLOZZDNSA-N 0 0 457.662 5.892 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)CN1CCOCC1 ZINC000008398476 554573248 /nfs/dbraw/zinc/57/32/48/554573248.db2.gz LJZBSFOCNWBHGZ-RUZDIDTESA-N 0 0 466.707 5.334 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)CN1CCOCC1 ZINC000008398468 554573268 /nfs/dbraw/zinc/57/32/68/554573268.db2.gz LJZBSFOCNWBHGZ-VWLOTQADSA-N 0 0 466.707 5.334 50 30 JKEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCC ZINC000008398602 554573513 /nfs/dbraw/zinc/57/35/13/554573513.db2.gz MBNOXOMZISBMSQ-UHFFFAOYSA-N 0 0 450.693 6.017 50 30 JKEARN N#Cc1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc(-c2ccccc2)cc1C(F)(F)F ZINC000008399085 554574153 /nfs/dbraw/zinc/57/41/53/554574153.db2.gz RJVOUXURLCUQAM-UHFFFAOYSA-N 0 0 456.533 6.517 50 30 JKEARN Oc1ccc(/C=N/N=C2\SC(=N\c3ccccc3)/C(=N\c3ccccc3)N2c2ccccc2)c(O)c1 ZINC000008399200 554574543 /nfs/dbraw/zinc/57/45/43/554574543.db2.gz AUAAPPAJFQUMBN-QUUOJBGYSA-N 0 0 491.576 6.502 50 30 JKEARN Oc1ccccc1/C=N/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc(F)cc1 ZINC000008399237 554574602 /nfs/dbraw/zinc/57/46/02/554574602.db2.gz HLJPAHWUDPWHOE-JZMPZNLKSA-N 0 0 493.567 6.935 50 30 JKEARN CCOc1ccc(/C=N/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccc(OC)cc3)cc2)c(O)c1 ZINC000008399583 554574682 /nfs/dbraw/zinc/57/46/82/554574682.db2.gz DSWGDKOWXNTTIL-IMASQNRCSA-N 0 0 491.591 6.906 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000008400179 554575206 /nfs/dbraw/zinc/57/52/06/554575206.db2.gz OXVNENPMBOZZRW-WXVAWEFUSA-N 0 0 495.648 6.112 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000008400053 554575216 /nfs/dbraw/zinc/57/52/16/554575216.db2.gz HYUSPDDMULAOOD-RXFWQSSRSA-N 0 0 469.972 5.735 50 30 JKEARN C(N=Nc1nc2ccccc2s1)=C1C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1 ZINC000008400103 554575285 /nfs/dbraw/zinc/57/52/85/554575285.db2.gz OOVDVALCEJYVQP-UVKUDMKVSA-N 0 0 459.574 7.330 50 30 JKEARN C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(OCC)c1OC ZINC000008400483 554575715 /nfs/dbraw/zinc/57/57/15/554575715.db2.gz HCJPVYJWAKRURS-AUERHCTOSA-N 0 0 452.576 5.073 50 30 JKEARN COCCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)S/C1=N\c1ccccc1 ZINC000008400535 554575793 /nfs/dbraw/zinc/57/57/93/554575793.db2.gz ONIWCZVAENPHBN-ZEHKLFRWSA-N 0 0 474.582 5.525 50 30 JKEARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1 ZINC000008400622 554575933 /nfs/dbraw/zinc/57/59/33/554575933.db2.gz QLAIDSLYTLUKKU-VAWYXSNFSA-N 0 0 489.380 5.805 50 30 JKEARN CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000008403349 554576462 /nfs/dbraw/zinc/57/64/62/554576462.db2.gz ZBHPQFSNZZQAGG-FCEKVYKBSA-N 0 0 459.549 5.678 50 30 JKEARN CC(=O)C(N=Nc1ccccc1)=C(C)NCCCCCNC(C)=C(N=Nc1ccccc1)C(C)=O ZINC000008409966 554577351 /nfs/dbraw/zinc/57/73/51/554577351.db2.gz YNOVIANJADGJGL-BUEZNKLOSA-N 0 0 474.609 5.193 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000008413221 554577806 /nfs/dbraw/zinc/57/78/06/554577806.db2.gz SEGDRRPWGAEDQI-QFIPXVFZSA-N 0 0 478.017 6.192 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000008413908 554578025 /nfs/dbraw/zinc/57/80/25/554578025.db2.gz ZCXXZPUHCVRVDO-OAQYLSRUSA-N 0 0 494.414 5.665 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008413932 554578067 /nfs/dbraw/zinc/57/80/67/554578067.db2.gz WXGLWKQGFHOMFT-QHCPKHFHSA-N 0 0 457.599 5.847 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000008415314 554578565 /nfs/dbraw/zinc/57/85/65/554578565.db2.gz UMUJQLOLXINPQS-UZTOHYMASA-N 0 0 453.517 5.221 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008414901 554578598 /nfs/dbraw/zinc/57/85/98/554578598.db2.gz CIQFOLJJJDAKOJ-XHCCPWGMSA-N 0 0 486.974 6.479 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008415491 554578726 /nfs/dbraw/zinc/57/87/26/554578726.db2.gz JFSMCVXNKWKQKR-IBVKSMDESA-N 0 0 453.517 5.221 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000008415458 554578808 /nfs/dbraw/zinc/57/88/08/554578808.db2.gz PXHCHIKOQWHYOY-AFMDSPMNSA-N 0 0 471.507 5.360 50 30 JKEARN O=C(/C=C/c1ccc(NC(=O)COc2ccccc2Cl)cc1)c1ccc(Br)cc1 ZINC000008417716 554579132 /nfs/dbraw/zinc/57/91/32/554579132.db2.gz NQZPQRUCLCEIPM-VGOFMYFVSA-N 0 0 470.750 6.016 50 30 JKEARN CC[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N[C@@H](C)c1ccccc1 ZINC000008416656 554579233 /nfs/dbraw/zinc/57/92/33/554579233.db2.gz GXROUVJVOPFJKS-IFXJQAMLSA-N 0 0 475.561 6.449 50 30 JKEARN Cc1nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c(C)c1C=C(O)c1ccccc1 ZINC000008424365 554579418 /nfs/dbraw/zinc/57/94/18/554579418.db2.gz JTOAPCAGAZCIEJ-UHFFFAOYSA-N 0 0 479.399 5.733 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)cc(-c3ccccc3)n1)CCCC2 ZINC000008424654 554579754 /nfs/dbraw/zinc/57/97/54/554579754.db2.gz DJZBLGXOCROOSG-UHFFFAOYSA-N 0 0 482.634 6.353 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(C#Cc2ccccc2)cc1 ZINC000008425005 554579958 /nfs/dbraw/zinc/57/99/58/554579958.db2.gz VTQZWKMOLSNBDZ-UHFFFAOYSA-N 0 0 450.578 6.487 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000008424923 554579972 /nfs/dbraw/zinc/57/99/72/554579972.db2.gz PJOGJEMEZVEDPT-NEKDWFFYSA-N 0 0 455.598 6.233 50 30 JKEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000008425668 554580408 /nfs/dbraw/zinc/58/04/08/554580408.db2.gz GGBFOZZQDQZBSY-NRFANRHFSA-N 0 0 482.761 6.194 50 30 JKEARN CCCCCCCCCCCCn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425693 554580465 /nfs/dbraw/zinc/58/04/65/554580465.db2.gz IFFSVIPTJNBANT-UHFFFAOYSA-N 0 0 464.720 6.407 50 30 JKEARN CCCCCCCCCCCCCCC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 ZINC000008427145 554582517 /nfs/dbraw/zinc/58/25/17/554582517.db2.gz XQXBSIWEBAMRAO-DEOSSOPVSA-N 0 0 499.574 7.139 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O ZINC000008430579 554583654 /nfs/dbraw/zinc/58/36/54/554583654.db2.gz NOTYDSSHAUZOLV-JBEBIEQOSA-N 0 0 466.990 6.485 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000008430923 554584119 /nfs/dbraw/zinc/58/41/19/554584119.db2.gz UJUJCRDHJGVOHF-RUZDIDTESA-N 0 0 470.535 7.039 50 30 JKEARN CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1 ZINC000008430971 554584152 /nfs/dbraw/zinc/58/41/52/554584152.db2.gz IFRSWQKWIQZJHA-PMERELPUSA-N 0 0 480.608 6.471 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000008431292 554584319 /nfs/dbraw/zinc/58/43/19/554584319.db2.gz MFDJGQSEJUUCFY-HHHXNRCGSA-N 0 0 462.590 6.037 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000008431682 554584724 /nfs/dbraw/zinc/58/47/24/554584724.db2.gz JPYDVFYJVDRADH-UHFFFAOYSA-N 0 0 479.602 5.798 50 30 JKEARN CCCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1 ZINC000008431757 554584727 /nfs/dbraw/zinc/58/47/27/554584727.db2.gz KGBBKVCENYEZJP-NDEPHWFRSA-N 0 0 460.618 6.809 50 30 JKEARN CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@@H](C(C)(C)C)C4)cc1 ZINC000008431854 554585045 /nfs/dbraw/zinc/58/50/45/554585045.db2.gz ZXMKACKUCWUVQA-UZOOHMMHSA-N 0 0 499.684 6.110 50 30 JKEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3 ZINC000008432071 554585279 /nfs/dbraw/zinc/58/52/79/554585279.db2.gz LUSMJOMQITZMPI-INIZCTEOSA-N 0 0 454.661 6.275 50 30 JKEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C(C)(C)C)C3 ZINC000008432069 554585328 /nfs/dbraw/zinc/58/53/28/554585328.db2.gz LUSMJOMQITZMPI-MRXNPFEDSA-N 0 0 454.661 6.275 50 30 JKEARN N#Cc1c(NC(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 ZINC000008432169 554585350 /nfs/dbraw/zinc/58/53/50/554585350.db2.gz DAVNKLHBFPCENY-UHFFFAOYSA-N 0 0 480.659 5.838 50 30 JKEARN O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000008432431 554585667 /nfs/dbraw/zinc/58/56/67/554585667.db2.gz BRTVRXPAFKPDLP-GKVSMKOHSA-N 0 0 452.451 6.824 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000008432438 554585727 /nfs/dbraw/zinc/58/57/27/554585727.db2.gz BLEIHOSZQDGZHM-KCWXNJEJSA-N 0 0 455.577 6.651 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(sc3nc(N/N=C/c4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000008432327 554585733 /nfs/dbraw/zinc/58/57/33/554585733.db2.gz FIOAYULSOWEPRO-DSWROXKMSA-N 0 0 474.605 6.183 50 30 JKEARN CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1 ZINC000008432806 554586459 /nfs/dbraw/zinc/58/64/59/554586459.db2.gz VCXAZUKCSHWIMJ-GDJIYFAZSA-N 0 0 457.017 7.617 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000008435414 554587374 /nfs/dbraw/zinc/58/73/74/554587374.db2.gz KWPZJHDJDNNJCS-UHFFFAOYSA-N 0 0 466.522 5.926 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(N(CC)CC)cc2OCC)C1=O ZINC000008438414 554589398 /nfs/dbraw/zinc/58/93/98/554589398.db2.gz FLMSEBWFFWHOEV-KQWNVCNZSA-N 0 0 480.630 5.784 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2cc(C)n(-c3cccc(C)c3)c2C)C1=O ZINC000008438435 554589418 /nfs/dbraw/zinc/58/94/18/554589418.db2.gz IWDOYCBIBLDKHX-UQQQWYQISA-N 0 0 486.637 6.509 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000008438402 554589426 /nfs/dbraw/zinc/58/94/26/554589426.db2.gz GYFKQLAPGFNMCZ-KQWNVCNZSA-N 0 0 474.582 5.646 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N ZINC000008438959 554590091 /nfs/dbraw/zinc/59/00/91/554590091.db2.gz QOGCUBCRJBEJMS-ULDKVWMHSA-N 0 0 483.593 6.078 50 30 JKEARN C=CCc1cc(/C=C2\SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000008438969 554590106 /nfs/dbraw/zinc/59/01/06/554590106.db2.gz NKLKMGCYBYPEPC-HAHDFKILSA-N 0 0 462.571 5.711 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3Cl)n2)cc1 ZINC000008439987 554591051 /nfs/dbraw/zinc/59/10/51/554591051.db2.gz GTCNJSURUISKNL-UHFFFAOYSA-N 0 0 469.997 6.980 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(Cl)cc1 ZINC000008441479 554591512 /nfs/dbraw/zinc/59/15/12/554591512.db2.gz DOTURBYBXGFDJW-SANMLTNESA-N 0 0 456.973 6.793 50 30 JKEARN CCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 ZINC000008443875 554593322 /nfs/dbraw/zinc/59/33/22/554593322.db2.gz HOSPRZOMCDEEJF-QHCPKHFHSA-N 0 0 472.507 6.181 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC ZINC000008444046 554593418 /nfs/dbraw/zinc/59/34/18/554593418.db2.gz DMRIFLNQRCKWNA-NDEPHWFRSA-N 0 0 460.618 6.809 50 30 JKEARN CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000008444036 554593463 /nfs/dbraw/zinc/59/34/63/554593463.db2.gz ZRDIVPJEBHQCGH-DFXYEROKSA-N 0 0 494.635 7.321 50 30 JKEARN CCCCOc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000008444118 554593480 /nfs/dbraw/zinc/59/34/80/554593480.db2.gz QLPURPXQAOVQLM-XJFCNFDWSA-N 0 0 480.608 6.786 50 30 JKEARN CC[C@H](C)Oc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F ZINC000008444202 554593625 /nfs/dbraw/zinc/59/36/25/554593625.db2.gz WOGSGMWFWCHKJH-UPCLLVRISA-N 0 0 486.534 6.569 50 30 JKEARN CC(C)(C)c1ccc(-c2cc(-c3cccs3)nc(CSc3ccc(F)cc3)c2C#N)cc1 ZINC000008444361 554593834 /nfs/dbraw/zinc/59/38/34/554593834.db2.gz SBSJCVGIFCMBMU-UHFFFAOYSA-N 0 0 458.627 8.078 50 30 JKEARN CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1Cl)C2 ZINC000008444247 554593837 /nfs/dbraw/zinc/59/38/37/554593837.db2.gz SHUGUJZESGPCLW-KWMCUTETSA-N 0 0 458.989 7.107 50 30 biogenic,in-vitro JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000008444421 554593975 /nfs/dbraw/zinc/59/39/75/554593975.db2.gz MLLHNAXTYKLNBH-WBBHLRKXSA-N 0 0 464.609 7.168 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008444478 554594254 /nfs/dbraw/zinc/59/42/54/554594254.db2.gz YTCJNVGEBCRONS-WGDIFIGCSA-N 0 0 457.486 5.498 50 30 JKEARN CN(c1ccccc1)N1C(=S)N=C(Nc2cccc(C(F)(F)F)c2)C12CCC(C(C)(C)C)CC2 ZINC000008445533 554594867 /nfs/dbraw/zinc/59/48/67/554594867.db2.gz SYUMUIMHYAJQBN-UHFFFAOYSA-N 0 0 488.623 6.952 50 30 JKEARN Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N ZINC000008445803 554595210 /nfs/dbraw/zinc/59/52/10/554595210.db2.gz VAWSTVNIPIYIAF-UHFFFAOYSA-N 0 0 484.024 7.288 50 30 JKEARN CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c1 ZINC000008445999 554595423 /nfs/dbraw/zinc/59/54/23/554595423.db2.gz KFVKWUZAMZMEDR-UHFFFAOYSA-N 0 0 498.007 6.874 50 30 JKEARN Cc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)c(C)c1 ZINC000008446008 554595444 /nfs/dbraw/zinc/59/54/44/554595444.db2.gz JEMDFKFHHUWGMF-UHFFFAOYSA-N 0 0 498.051 7.597 50 30 JKEARN COc1ccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000008448633 554595794 /nfs/dbraw/zinc/59/57/94/554595794.db2.gz YKIAWMKRYJQKDH-GOSISDBHSA-N 0 0 476.667 6.816 50 30 JKEARN N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000008448580 554595805 /nfs/dbraw/zinc/59/58/05/554595805.db2.gz BCTBPZMGPBMYQZ-UHFFFAOYSA-N 0 0 497.639 6.603 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000008448651 554595834 /nfs/dbraw/zinc/59/58/34/554595834.db2.gz QNGWCMOPCOAGFS-VSKRKVRLSA-N 0 0 478.365 5.605 50 30 JKEARN CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O ZINC000008448970 554595991 /nfs/dbraw/zinc/59/59/91/554595991.db2.gz COKUYPPUAMGJKY-UHFFFAOYSA-N 0 0 491.672 8.044 50 30 JKEARN CCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc31)C2=O ZINC000008448977 554596048 /nfs/dbraw/zinc/59/60/48/554596048.db2.gz LODWRZJFGWKLMU-UHFFFAOYSA-N 0 0 485.624 7.718 50 30 JKEARN O=c1c2oc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c2ncn1/N=C/c1ccccc1 ZINC000008450668 554596638 /nfs/dbraw/zinc/59/66/38/554596638.db2.gz FPBRWUBAIUJJMH-WCMJOSRZSA-N 0 0 476.923 6.407 50 30 JKEARN Cc1cc(C)c(C#N)c(SCC(=O)N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2ccc(F)cc2)n1 ZINC000008450694 554596652 /nfs/dbraw/zinc/59/66/52/554596652.db2.gz ZCFNOLRWMIGGPN-BKMJKUGQSA-N 0 0 470.573 5.352 50 30 JKEARN N#Cc1c(OCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccccc1)CCc1ccccc1-2 ZINC000008450688 554596654 /nfs/dbraw/zinc/59/66/54/554596654.db2.gz YPMYBIMSOHMXJC-UHFFFAOYSA-N 0 0 450.925 6.301 50 30 JKEARN N#Cc1c(OCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccc(Cl)cc1)CCc1ccccc1-2 ZINC000008450699 554596657 /nfs/dbraw/zinc/59/66/57/554596657.db2.gz DUOWQIAKIKNEFE-UHFFFAOYSA-N 0 0 485.370 6.954 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3ccc(F)cc3)ccc1C#N)CCCC2 ZINC000008451127 554597044 /nfs/dbraw/zinc/59/70/44/554597044.db2.gz YKHKFOOIRQUVCJ-UHFFFAOYSA-N 0 0 495.601 5.607 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)NCc1ccccc1Cl ZINC000008451252 554597259 /nfs/dbraw/zinc/59/72/59/554597259.db2.gz AWEXMVIZVBOLLR-UHFFFAOYSA-N 0 0 496.341 6.354 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCCn3c4ccccc4[nH]c3=O)n2)cc1 ZINC000008451242 554597274 /nfs/dbraw/zinc/59/72/74/554597274.db2.gz MXKHBRHYAHESCC-UHFFFAOYSA-N 0 0 484.503 5.473 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N\c1ccc(C)c(C)c1 ZINC000008452306 554598206 /nfs/dbraw/zinc/59/82/06/554598206.db2.gz JGDWNDKYLYIXQH-KIRHYLPUSA-N 0 0 471.409 7.494 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(Cl)cc4)N(C)C3=O)o2)cc1 ZINC000008452977 554598601 /nfs/dbraw/zinc/59/86/01/554598601.db2.gz CJZGTCSEQGQAJK-SXVBQMOPSA-N 0 0 466.946 6.011 50 30 JKEARN CCCCCCCCCCCCNS(=O)(=O)c1ccc(I)cc1 ZINC000008453328 554598883 /nfs/dbraw/zinc/59/88/83/554598883.db2.gz LZKOKGCJAWQTJE-UHFFFAOYSA-N 0 0 451.414 5.490 50 30 JKEARN Oc1c(CN=Nc2nc3ccc(Br)cc3c(-c3ccccc3)n2)ccc2ccccc21 ZINC000008453993 554599387 /nfs/dbraw/zinc/59/93/87/554599387.db2.gz BBNZUVWQMUGLKD-JFLMPSFJSA-N 0 0 469.342 6.364 50 30 JKEARN CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000008456275 554600477 /nfs/dbraw/zinc/60/04/77/554600477.db2.gz KZOTYFCFTAZSIJ-DEOSSOPVSA-N 0 0 485.550 6.238 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008738660 554640372 /nfs/dbraw/zinc/64/03/72/554640372.db2.gz CXVYXLXJYNNLTJ-XMMPIXPASA-N 0 0 472.541 5.628 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008739085 554640684 /nfs/dbraw/zinc/64/06/84/554640684.db2.gz QYHVYZQASXHUMS-VWLOTQADSA-N 0 0 456.542 5.382 50 30 JKEARN O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000008738870 554640688 /nfs/dbraw/zinc/64/06/88/554640688.db2.gz YNIIXFKTPVZUED-UOODYVSWSA-N 0 0 480.387 5.614 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008739086 554640714 /nfs/dbraw/zinc/64/07/14/554640714.db2.gz QYHVYZQASXHUMS-RUZDIDTESA-N 0 0 456.542 5.382 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000008740865 554642835 /nfs/dbraw/zinc/64/28/35/554642835.db2.gz QZMNZGKLUBRSAG-FQEVSTJZSA-N 0 0 462.552 5.409 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(O)c3)sc2c1 ZINC000008740864 554642875 /nfs/dbraw/zinc/64/28/75/554642875.db2.gz QZMNZGKLUBRSAG-HXUWFJFHSA-N 0 0 462.552 5.409 50 30 JKEARN Cc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000008741898 554644605 /nfs/dbraw/zinc/64/46/05/554644605.db2.gz JOWLWJGOBCBCAR-PWKIUMOWSA-N 0 0 460.515 5.068 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000008742572 554645153 /nfs/dbraw/zinc/64/51/53/554645153.db2.gz QVPVNUALGDOFJH-QFIPXVFZSA-N 0 0 474.538 5.552 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2F)nnc1C1CCCCC1 ZINC000008750340 554652458 /nfs/dbraw/zinc/65/24/58/554652458.db2.gz GGVMAOYAWIIVRX-ZDUSSCGKSA-N 0 0 467.408 5.533 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000008752640 554654373 /nfs/dbraw/zinc/65/43/73/554654373.db2.gz ZRTLPJSEEPRTJM-PNJMJVHGSA-N 0 0 494.016 5.552 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccccc2F)cc1 ZINC000008753374 554654995 /nfs/dbraw/zinc/65/49/95/554654995.db2.gz QHUNUSHHAVPZPI-WXTAPIANSA-N 0 0 494.488 6.597 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000008753353 554655057 /nfs/dbraw/zinc/65/50/57/554655057.db2.gz MXDHTBCFGBWXEL-ONOMSOESSA-N 0 0 452.554 6.006 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000008753425 554655163 /nfs/dbraw/zinc/65/51/63/554655163.db2.gz PHUWDPQDGBLXBV-WXTAPIANSA-N 0 0 464.487 6.694 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000008753421 554655217 /nfs/dbraw/zinc/65/52/17/554655217.db2.gz PHUWDPQDGBLXBV-HFJWLAOPSA-N 0 0 464.487 6.694 50 30 JKEARN COc1ccc2c(CCNC(=NC(=O)c3cccc4ccccc43)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758448 554660220 /nfs/dbraw/zinc/66/02/20/554660220.db2.gz KKVJDQPZYOMYAI-UHFFFAOYSA-N 0 0 492.583 5.177 50 30 JKEARN Cc1ccc(NC(=O)N=C(NCCc2c[nH]c3ccc(Cl)cc23)Nc2nc(C)cc(C)n2)cc1 ZINC000008758765 554660740 /nfs/dbraw/zinc/66/07/40/554660740.db2.gz LVODGEJWNSCQDG-UHFFFAOYSA-N 0 0 475.984 5.369 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)Nc2ccccc2Cl)n1 ZINC000008758792 554660756 /nfs/dbraw/zinc/66/07/56/554660756.db2.gz OBHALSLOYPAYBP-UHFFFAOYSA-N 0 0 496.402 5.714 50 30 JKEARN N#Cc1c(NC2CCCCC2)nc(SCc2c(Cl)cccc2Cl)nc1-c1ccccc1 ZINC000008762247 554661875 /nfs/dbraw/zinc/66/18/75/554661875.db2.gz JZGUHMSLKTXJLV-UHFFFAOYSA-N 0 0 469.441 7.359 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(F)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Cl ZINC000008763993 554664410 /nfs/dbraw/zinc/66/44/10/554664410.db2.gz NVXOKMDYLFXBHI-SDHSZQHLSA-N 0 0 453.904 5.763 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)NCc3ccccc3)c2C#N)cc1 ZINC000008763982 554664428 /nfs/dbraw/zinc/66/44/28/554664428.db2.gz VOLNKKAGAGXXGM-UHFFFAOYSA-N 0 0 465.578 5.704 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(Cl)cc3)C2)cc1 ZINC000008769918 554670317 /nfs/dbraw/zinc/67/03/17/554670317.db2.gz FATVKBRQPXGICZ-WTYVLRPYSA-N 0 0 472.972 6.269 50 30 JKEARN Fc1ccc(Cn2c(SCc3ccc(F)c(C(F)(F)F)c3)nnc2C(F)(F)F)cc1 ZINC000008773062 554672809 /nfs/dbraw/zinc/67/28/09/554672809.db2.gz FBNSKSMSWIVYPW-UHFFFAOYSA-N 0 0 453.358 5.935 50 30 JKEARN CC(=NOC(=O)Nc1ccc(Cl)cc1)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 ZINC000008781487 554678455 /nfs/dbraw/zinc/67/84/55/554678455.db2.gz AZHXWTQIPCUCOH-IPBVOBEMSA-N 0 0 488.318 7.032 50 30 JKEARN CCOC(=O)[C@H](Cc1c(F)cccc1Cl)C(=O)C/C=N/OCc1ccc(Cl)cc1Cl ZINC000008781549 554678631 /nfs/dbraw/zinc/67/86/31/554678631.db2.gz HPJIXUFUWGANPI-LYPLBNJYSA-N 0 0 474.743 5.670 50 30 JKEARN O=C1C[C@H](c2c(F)cccc2Cl)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 ZINC000008781722 554678916 /nfs/dbraw/zinc/67/89/16/554678916.db2.gz REORVZHIQLLKGH-SGANQWHYSA-N 0 0 453.344 7.112 50 30 JKEARN O=C(C/C=N/OCc1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000008781800 554678936 /nfs/dbraw/zinc/67/89/36/554678936.db2.gz AQIOITHLDYQUKG-KKMKTNMSSA-N 0 0 462.760 7.001 50 30 JKEARN O=C(O/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000008782019 554679098 /nfs/dbraw/zinc/67/90/98/554679098.db2.gz FGRWTNWJMIPCPC-NGQYFAPUSA-N 0 0 472.741 6.606 50 30 JKEARN Fc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2c(F)cccc2Cl)cc1 ZINC000008782029 554679129 /nfs/dbraw/zinc/67/91/29/554679129.db2.gz HKOIZFBHWVZPPJ-LLRPYNQFSA-N 0 0 466.742 7.650 50 30 JKEARN CN(C)/C=N/C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2n1Cc1ccc([N+](=O)[O-])cc1 ZINC000008781996 554679134 /nfs/dbraw/zinc/67/91/34/554679134.db2.gz KUNZWPUTWVNESI-JVWAILMASA-N 0 0 460.921 5.648 50 30 JKEARN O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000008782074 554679423 /nfs/dbraw/zinc/67/94/23/554679423.db2.gz LJGLVBKJLGTYLN-ORBVJSQLSA-N 0 0 497.205 7.655 50 30 JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2/N=C/c1cc(Br)ccc1O ZINC000008789143 554681457 /nfs/dbraw/zinc/68/14/57/554681457.db2.gz HRXCHYCHNSDAKH-COUYQLIHSA-N 0 0 458.484 7.375 50 30 biogenic JKEARN CO[C@]1(/C(C)=N/O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008789897 554682796 /nfs/dbraw/zinc/68/27/96/554682796.db2.gz GXDRQKRSEWVQDF-OBHJWFNDSA-N 0 0 481.633 5.381 50 30 biogenic JKEARN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@@H](C)C(C)=O)c(=O)c1c4ccc(OC)c1OC ZINC000008792492 554686017 /nfs/dbraw/zinc/68/60/17/554686017.db2.gz HQGWNOCPPIELMY-INIZCTEOSA-N 0 0 470.525 5.084 50 30 biogenic JKEARN CCOC(=O)[C@H](C)Sc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N ZINC000008809553 554688511 /nfs/dbraw/zinc/68/85/11/554688511.db2.gz GJXNMAHNAXUGAQ-HNNXBMFYSA-N 0 0 467.388 6.093 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCc3cccc(Br)c3)c2C#N)cc1 ZINC000008809603 554688701 /nfs/dbraw/zinc/68/87/01/554688701.db2.gz KGKJXVRPVYIYNH-UHFFFAOYSA-N 0 0 487.422 7.351 50 30 JKEARN CC(C)OC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N ZINC000008809599 554688710 /nfs/dbraw/zinc/68/87/10/554688710.db2.gz QCAPLLDGIQXAAB-UHFFFAOYSA-N 0 0 471.003 6.005 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc(-c2cccs2)cc1-c1cccs1 ZINC000008809576 554688719 /nfs/dbraw/zinc/68/87/19/554688719.db2.gz BXRMKLHSQCSKNS-UHFFFAOYSA-N 0 0 497.464 7.148 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3C=Cc4cc(Cl)ccc4N32)cc1 ZINC000008809676 554688730 /nfs/dbraw/zinc/68/87/30/554688730.db2.gz NJDIJUPODAHABY-CYXNTTPDSA-N 0 0 465.940 5.633 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCc3ccc(Cl)cc3Cl)c2C#N)cc1 ZINC000008809686 554688732 /nfs/dbraw/zinc/68/87/32/554688732.db2.gz CYRLCGKRJPVJMQ-UHFFFAOYSA-N 0 0 477.416 7.895 50 30 JKEARN N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1SCC(=O)OCc1ccccc1 ZINC000008809719 554688943 /nfs/dbraw/zinc/68/89/43/554688943.db2.gz CSCGMOGHVFNTNM-UHFFFAOYSA-N 0 0 454.526 6.262 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000008816725 554698830 /nfs/dbraw/zinc/69/88/30/554698830.db2.gz FFJQZNPXQRJCRT-JOCHJYFZSA-N 0 0 472.522 5.096 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000008816808 554699080 /nfs/dbraw/zinc/69/90/80/554699080.db2.gz QGYZYLKERGBNFH-OAQYLSRUSA-N 0 0 490.537 5.306 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1cccc(Cl)c1)[C@H]2c1ccco1 ZINC000008817385 554700057 /nfs/dbraw/zinc/70/00/57/554700057.db2.gz SJDNVWWEEZDYKN-DEOSSOPVSA-N 0 0 478.017 6.946 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000008817326 554700151 /nfs/dbraw/zinc/70/01/51/554700151.db2.gz VJVNBNUEUAODNV-NDEPHWFRSA-N 0 0 454.570 6.496 50 30 JKEARN CCOC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000008817800 554700955 /nfs/dbraw/zinc/70/09/55/554700955.db2.gz SRPBFSFWKUTKIM-WEMUOSSPSA-N 0 0 473.558 5.024 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008818000 554701171 /nfs/dbraw/zinc/70/11/71/554701171.db2.gz SJEDPLPMCVXCPT-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000008818229 554701946 /nfs/dbraw/zinc/70/19/46/554701946.db2.gz VJVNBNUEUAODNV-MUUNZHRXSA-N 0 0 454.570 6.496 50 30 JKEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000008818453 554702343 /nfs/dbraw/zinc/70/23/43/554702343.db2.gz CBXGHWCTCDKAPD-KKMKTNMSSA-N 0 0 467.360 5.028 50 30 JKEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc32)c1 ZINC000008818449 554702390 /nfs/dbraw/zinc/70/23/90/554702390.db2.gz OUYLMPRMRYOGLV-IPPBACCNSA-N 0 0 452.493 5.057 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1-c1ccncc1 ZINC000008825049 554713095 /nfs/dbraw/zinc/71/30/95/554713095.db2.gz CQFDZNDXKNLWNC-OAQYLSRUSA-N 0 0 496.423 6.305 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008827601 554717584 /nfs/dbraw/zinc/71/75/84/554717584.db2.gz HNINFIFPEZRYPX-VWLOTQADSA-N 0 0 466.537 6.217 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008827600 554717621 /nfs/dbraw/zinc/71/76/21/554717621.db2.gz HNINFIFPEZRYPX-RUZDIDTESA-N 0 0 466.537 6.217 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000008836571 554736691 /nfs/dbraw/zinc/73/66/91/554736691.db2.gz KLTYYCFISGDLFK-JOCHJYFZSA-N 0 0 483.351 5.484 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000008836891 554737294 /nfs/dbraw/zinc/73/72/94/554737294.db2.gz UASLQJMHWHSYGE-JOCHJYFZSA-N 0 0 474.513 5.617 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1COC(=O)c1ccc(C)cc1 ZINC000008837119 554737513 /nfs/dbraw/zinc/73/75/13/554737513.db2.gz PIGONDGFOLZMGF-KYCDKNPQSA-N 0 0 478.629 6.830 50 30 biogenic JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O ZINC000008837139 554737868 /nfs/dbraw/zinc/73/78/68/554737868.db2.gz JKEZDEFIOJYTBA-HXUWFJFHSA-N 0 0 490.341 5.227 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(CC)CC)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000008837317 554738147 /nfs/dbraw/zinc/73/81/47/554738147.db2.gz JRFBRYRZBPZUKH-NRUKRWIHSA-N 0 0 493.651 6.843 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3)sc2c1 ZINC000008837568 554738523 /nfs/dbraw/zinc/73/85/23/554738523.db2.gz XVSVXHMDPJAETB-FQEVSTJZSA-N 0 0 462.552 5.539 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3)sc2c1 ZINC000008837567 554738562 /nfs/dbraw/zinc/73/85/62/554738562.db2.gz XVSVXHMDPJAETB-HXUWFJFHSA-N 0 0 462.552 5.539 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000008837636 554738573 /nfs/dbraw/zinc/73/85/73/554738573.db2.gz VKGJHQPADBSWDO-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000008837799 554739135 /nfs/dbraw/zinc/73/91/35/554739135.db2.gz MQSPDDYNHQKAQD-XAYXJRQQSA-N 0 0 477.977 5.669 50 30 JKEARN CCOc1ccc(NC2=CC(=C3C=CC(=O)C(OCC)=C3)C=C(OCC)c3c(C)oc(C)c32)cc1 ZINC000008838309 554739829 /nfs/dbraw/zinc/73/98/29/554739829.db2.gz QRXHKSWPVFQYHD-MRCUWXFGSA-N 0 0 473.569 6.495 50 30 JKEARN CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1 ZINC000008845272 554742070 /nfs/dbraw/zinc/74/20/70/554742070.db2.gz FQNLSLANGDEOOU-NRFANRHFSA-N 0 0 476.554 5.144 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccco1 ZINC000008846344 554744693 /nfs/dbraw/zinc/74/46/93/554744693.db2.gz DPTZNFDKZZJSQT-CHJDUVSTSA-N 0 0 468.597 7.069 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)c(Cl)c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000008846361 554745001 /nfs/dbraw/zinc/74/50/01/554745001.db2.gz XQQZSPAWMPYSCO-WTYVLRPYSA-N 0 0 491.418 7.222 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(OC)c2)c1 ZINC000008846608 554745174 /nfs/dbraw/zinc/74/51/74/554745174.db2.gz NJOUTNIHCXKJJB-MHZLTWQESA-N 0 0 485.580 6.437 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000008846618 554745458 /nfs/dbraw/zinc/74/54/58/554745458.db2.gz XXEUMSXFRHSRPI-GDLZYMKVSA-N 0 0 497.635 7.552 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000008846693 554745529 /nfs/dbraw/zinc/74/55/29/554745529.db2.gz TURWHGHIEWYKLD-OZAJXLCCSA-N 0 0 461.499 5.365 50 30 JKEARN CC(C)(C)C1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C/c2cccc(Br)c2)C1 ZINC000008854495 554750019 /nfs/dbraw/zinc/75/00/19/554750019.db2.gz ATLUOQDMBOFITO-XOBNHNQQSA-N 0 0 488.263 7.704 50 30 JKEARN Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(C(=O)CSc3nc(C)cc(C)c3C#N)cc2)n1 ZINC000008855033 554750612 /nfs/dbraw/zinc/75/06/12/554750612.db2.gz DGIOTANBXNZAMH-UHFFFAOYSA-N 0 0 486.622 5.404 50 30 JKEARN O=C1c2ccccc2C(=O)C(N2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)=C1Cl ZINC000008855416 554751003 /nfs/dbraw/zinc/75/10/03/554751003.db2.gz UYISFUVLYQSVAN-UHFFFAOYSA-N 0 0 452.341 5.439 50 30 JKEARN Oc1ccc(Cl)cc1/C=N/c1nc(-c2ccccc2)cn1/N=C/c1ccc(Cl)cc1Cl ZINC000008856877 554753032 /nfs/dbraw/zinc/75/30/32/554753032.db2.gz GYUYCFDFRPQOOT-ZDMXEENZSA-N 0 0 469.759 6.849 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000008856873 554753057 /nfs/dbraw/zinc/75/30/57/554753057.db2.gz RMQMQOHQOAMJMT-YIGGXCJMSA-N 0 0 467.925 5.143 50 30 JKEARN N#C[C@H](c1ccc(Br)cc1)c1ccc2c(n1)nc(C(F)(F)F)cc2C(F)(F)F ZINC000008857121 554753423 /nfs/dbraw/zinc/75/34/23/554753423.db2.gz IPTISTZVHMJXOW-GFCCVEGCSA-N 0 0 460.175 6.085 50 30 JKEARN Cc1ccc2occ([C@@H]3C(C(=O)OC(C)C)=C(C)NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1 ZINC000008857102 554753452 /nfs/dbraw/zinc/75/34/52/554753452.db2.gz JBPQQTUFYUHJOS-CRICUBBOSA-N 0 0 489.593 5.476 50 30 JKEARN N#C[C@@H](c1ccc(Br)cc1)c1ccc2c(n1)nc(C(F)(F)F)cc2C(F)(F)F ZINC000008857122 554753465 /nfs/dbraw/zinc/75/34/65/554753465.db2.gz IPTISTZVHMJXOW-LBPRGKRZSA-N 0 0 460.175 6.085 50 30 JKEARN CC(C)(C)c1ccc(CSc2nc(-c3cccc(C(F)(F)F)c3)c3c(c2C#N)CCCC3)cc1 ZINC000008857424 554753838 /nfs/dbraw/zinc/75/38/38/554753838.db2.gz AAZOHBZVHGBDOF-UHFFFAOYSA-N 0 0 480.599 8.108 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008860015 554756579 /nfs/dbraw/zinc/75/65/79/554756579.db2.gz VUBJZWGPMKXCRA-HSZRJFAPSA-N 0 0 462.933 5.302 50 30 JKEARN Cc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000008861797 554759113 /nfs/dbraw/zinc/75/91/13/554759113.db2.gz PNHIUCQKFJSXRM-WSDLNYQXSA-N 0 0 476.602 5.937 50 30 JKEARN O=C(Nc1sc(N=NCc2c(F)cccc2Cl)nc1-c1ccccc1)c1ccc(F)cc1 ZINC000008867511 554761259 /nfs/dbraw/zinc/76/12/59/554761259.db2.gz WVODWEKIWWQZHZ-UVHMKAGCSA-N 0 0 468.916 6.440 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)c(OC)c1 ZINC000008867489 554761279 /nfs/dbraw/zinc/76/12/79/554761279.db2.gz UBFBORPGJNVHKU-JFLMPSFJSA-N 0 0 476.533 5.665 50 30 JKEARN Cc1ccc(C(=O)Nc2sc(N=NCc3ccc(C(C)C)cc3)nc2-c2ccc(C)cc2)cc1 ZINC000008867501 554761292 /nfs/dbraw/zinc/76/12/92/554761292.db2.gz RMGAYTCIFISGSE-STBIYBPSSA-N 0 0 468.626 7.249 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc3ccccc32)nc1-c1ccccc1)c1cccs1 ZINC000008867530 554761321 /nfs/dbraw/zinc/76/13/21/554761321.db2.gz ZTNKXTPTMFMOPN-WGOQTCKBSA-N 0 0 454.580 6.723 50 30 JKEARN CC(C)(C)c1ccc(CN=Nc2nc(-c3ccccc3)c(NC(=O)c3cccs3)s2)cc1 ZINC000008867516 554761325 /nfs/dbraw/zinc/76/13/25/554761325.db2.gz LTIWTSPWASLAHM-WGOQTCKBSA-N 0 0 460.628 6.867 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(F)cc3)s2)c(OC)c1 ZINC000008869452 554763087 /nfs/dbraw/zinc/76/30/87/554763087.db2.gz DGHKYBPINWTUHP-MBTHVWNTSA-N 0 0 490.560 5.973 50 30 JKEARN O=C(Nc1sc(N=NCc2c(F)cccc2Cl)nc1-c1ccccc1)c1cccs1 ZINC000008869456 554763097 /nfs/dbraw/zinc/76/30/97/554763097.db2.gz OMFWIRDGGYGAFM-MSXFZWOLSA-N 0 0 456.955 6.362 50 30 JKEARN COc1ccc(CN=Nc2nc(OCC(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)cc1 ZINC000008872080 554768341 /nfs/dbraw/zinc/76/83/41/554768341.db2.gz WKAFZWHZAORRSQ-MUFRIFMGSA-N 0 0 494.477 5.737 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3ccccc3OC)c(OC)c2)SC1=S ZINC000008872421 554768802 /nfs/dbraw/zinc/76/88/02/554768802.db2.gz YNNGBGYHZXMNFE-ZHZULCJRSA-N 0 0 492.018 5.202 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872834 554769557 /nfs/dbraw/zinc/76/95/57/554769557.db2.gz QZPKMSUXZULJPM-AFUMVMLFSA-N 0 0 499.491 5.238 50 30 JKEARN Clc1cccc(Cl)c1CN=Nc1nc(Nc2ccc3ccccc3c2)nc(N2CCOCC2)n1 ZINC000008872916 554769735 /nfs/dbraw/zinc/76/97/35/554769735.db2.gz OYNMFGMMDALJAO-DICXZTSXSA-N 0 0 494.386 5.358 50 30 JKEARN C#CCSc1nc2ccc(Cl)cc2c(=O)n1-c1cc(OC(C)C)c(Cl)cc1Cl ZINC000008873356 554770006 /nfs/dbraw/zinc/77/00/06/554770006.db2.gz IGXGPQCFQMTBIX-UHFFFAOYSA-N 0 0 453.778 5.858 50 30 JKEARN COc1cccc(C=NNc2ccc([N+](=O)[O-])cc2)c1OCCCOc1ccc(C(C)(C)C)cc1 ZINC000008875003 554770895 /nfs/dbraw/zinc/77/08/95/554770895.db2.gz WQNKKEFVCCZTPF-TURZUDJPSA-N 0 0 477.561 6.195 50 30 JKEARN COC(=O)c1ccc([C@@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008876238 554771498 /nfs/dbraw/zinc/77/14/98/554771498.db2.gz YTTREEFUVOIAFT-NRFANRHFSA-N 0 0 473.569 5.130 50 30 biogenic JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000008894370 554783389 /nfs/dbraw/zinc/78/33/89/554783389.db2.gz SIYJUPRMLSOBBH-HSZRJFAPSA-N 0 0 472.541 6.089 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894488 554783750 /nfs/dbraw/zinc/78/37/50/554783750.db2.gz OJWDMGRDQYKBNU-SANMLTNESA-N 0 0 496.632 7.073 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)nc2c(C)c1 ZINC000008899248 554790031 /nfs/dbraw/zinc/79/00/31/554790031.db2.gz LRGHQUFYFVMDFU-QFIPXVFZSA-N 0 0 485.521 5.604 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008904986 554799323 /nfs/dbraw/zinc/79/93/23/554799323.db2.gz LNSFLLYQCABZNY-QHCPKHFHSA-N 0 0 460.917 5.078 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000008914201 554807357 /nfs/dbraw/zinc/80/73/57/554807357.db2.gz YWJYIEJXTVJOJX-XMMPIXPASA-N 0 0 460.530 5.677 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000008914195 554807366 /nfs/dbraw/zinc/80/73/66/554807366.db2.gz DJRUDUVECOTCGT-XMMPIXPASA-N 0 0 484.577 5.959 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O ZINC000008915107 554808424 /nfs/dbraw/zinc/80/84/24/554808424.db2.gz JDQVOAOZPRZPCS-UHFFFAOYSA-N 0 0 474.541 6.369 50 30 JKEARN C=CCSc1ncc(Cl)c(C(=O)Nc2c3ccccc3oc2C(=O)c2ccc(C)c(F)c2)n1 ZINC000008916275 554810579 /nfs/dbraw/zinc/81/05/79/554810579.db2.gz BJTWZPMLGWIHOM-UHFFFAOYSA-N 0 0 481.936 6.085 50 30 JKEARN C=CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008916642 554810976 /nfs/dbraw/zinc/81/09/76/554810976.db2.gz AURBOXKUZGSXTD-QHCPKHFHSA-N 0 0 462.575 5.272 50 30 JKEARN COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3)C4=O)c2c1 ZINC000008918002 554813764 /nfs/dbraw/zinc/81/37/64/554813764.db2.gz BQCHSBBVHITHMT-YUMHPJSZSA-N 0 0 488.495 6.944 50 30 biogenic JKEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 ZINC000008922966 554819960 /nfs/dbraw/zinc/81/99/60/554819960.db2.gz MPIONCCIMFOGPO-ZOOUZETPSA-N 0 0 496.346 5.129 50 30 JKEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 ZINC000008923620 554820918 /nfs/dbraw/zinc/82/09/18/554820918.db2.gz DJRCAKSUEIKZQA-OZJHFHSKSA-N 0 0 496.346 5.129 50 30 JKEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 ZINC000008923625 554820942 /nfs/dbraw/zinc/82/09/42/554820942.db2.gz DJRCAKSUEIKZQA-ZWDKTXKMSA-N 0 0 496.346 5.129 50 30 JKEARN O=C(O/N=C/[C@@H](/C=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008925754 554821808 /nfs/dbraw/zinc/82/18/08/554821808.db2.gz PTGZQSMNJOQYJN-ZVRVWAIDSA-N 0 0 474.365 5.692 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1Cl ZINC000008926226 554822511 /nfs/dbraw/zinc/82/25/11/554822511.db2.gz INWHOKIPPJVRAA-SDHSZQHLSA-N 0 0 453.904 5.763 50 30 JKEARN CCCCc1nc(OCC(=O)c2ccc(Br)cc2)c(C#N)c2c1COC(C)(C)C2 ZINC000008926193 554822522 /nfs/dbraw/zinc/82/25/22/554822522.db2.gz AQJSPAICCBPSCV-UHFFFAOYSA-N 0 0 457.368 5.171 50 30 JKEARN COc1cc(OC)cc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000008926207 554822538 /nfs/dbraw/zinc/82/25/38/554822538.db2.gz GXOKDNKZGJKLEZ-PFBJBMPXSA-N 0 0 479.511 5.127 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@H]2c2ccc(C)o2)cc1 ZINC000008926924 554824290 /nfs/dbraw/zinc/82/42/90/554824290.db2.gz OLCKBVIUMJUNFE-PPHZAIPVSA-N 0 0 489.593 5.763 50 30 JKEARN CC(N=Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1)c1ccccc1O ZINC000008927095 554824483 /nfs/dbraw/zinc/82/44/83/554824483.db2.gz DNGWUAZBAPDRRY-LQKURTRISA-N 0 0 459.347 6.115 50 30 JKEARN COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(C)ccc3NC(C)(C)/C2=N\c2ccc(C)cc2)S1 ZINC000008934393 554828835 /nfs/dbraw/zinc/82/88/35/554828835.db2.gz LEFVNFMJTNVIST-QYQHSDTDSA-N 0 0 494.638 5.986 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008934705 554829238 /nfs/dbraw/zinc/82/92/38/554829238.db2.gz OTEBIGSETVLMLG-SANMLTNESA-N 0 0 499.611 5.414 50 30 JKEARN N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)Nc1nc2ccccc2s1 ZINC000008934635 554829257 /nfs/dbraw/zinc/82/92/57/554829257.db2.gz LXSXWEAXVFHTAZ-UHFFFAOYSA-N 0 0 490.660 6.751 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000008934729 554829381 /nfs/dbraw/zinc/82/93/81/554829381.db2.gz ODDHSRNXVYYNFC-QFIPXVFZSA-N 0 0 458.514 5.781 50 30 JKEARN c1cc(/N=C2\C=CC3=N[C@]45CCCC[C@H]4CC4=C(CCCC4)N5C3=C2)cc2c1SC1=NCCN21 ZINC000008951163 554833707 /nfs/dbraw/zinc/83/37/07/554833707.db2.gz YEKQMOWNYIAEQQ-DCESVJPSSA-N 0 0 467.642 6.369 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951288 554833896 /nfs/dbraw/zinc/83/38/96/554833896.db2.gz RNVVIXFSHSZGLG-VYPBGABDSA-N 0 0 487.409 5.828 50 30 JKEARN Cn1c2ccccc2nc1/N=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000008951351 554834204 /nfs/dbraw/zinc/83/42/04/554834204.db2.gz DRAYNMOIONXFKQ-HIQWWTPOSA-N 0 0 455.565 6.680 50 30 JKEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008951408 554834222 /nfs/dbraw/zinc/83/42/22/554834222.db2.gz KKJQHXPUQNZHQM-HPMPDSITSA-N 0 0 499.445 5.698 50 30 JKEARN CC(C)(C)c1cc(/C=N/c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(C(C)(C)C)c1O ZINC000008951382 554834226 /nfs/dbraw/zinc/83/42/26/554834226.db2.gz CWZNOZBXPDRMOG-KBVAKVRCSA-N 0 0 474.048 7.789 50 30 JKEARN CCn1c2ccccc2nc1/N=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000008951346 554834228 /nfs/dbraw/zinc/83/42/28/554834228.db2.gz HESQAMXCCTXYQC-UMGQPVNOSA-N 0 0 469.592 7.163 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951421 554834361 /nfs/dbraw/zinc/83/43/61/554834361.db2.gz HNWLLZLWDZVWIY-SZMVHAFZSA-N 0 0 474.011 5.517 50 30 JKEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000008951455 554834435 /nfs/dbraw/zinc/83/44/35/554834435.db2.gz RPYXRKXEDYOYRR-QQZPLFJDSA-N 0 0 465.000 5.044 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)Nc1ccccc1 ZINC000008951445 554834537 /nfs/dbraw/zinc/83/45/37/554834537.db2.gz MLKCLQAUKLCQKO-RSFOSLOZSA-N 0 0 452.964 5.175 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000008951833 554834969 /nfs/dbraw/zinc/83/49/69/554834969.db2.gz KONAXQKGWYDUTG-BKPRKMPNSA-N 0 0 482.749 7.776 50 30 biogenic JKEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000008952533 554836237 /nfs/dbraw/zinc/83/62/37/554836237.db2.gz KLBNBDZEHMILTB-IOYDYCAWSA-N 0 0 491.588 5.775 50 30 JKEARN C=CCN1c2ccc(NC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2OCC(C)(C)C1=O ZINC000008958779 554836982 /nfs/dbraw/zinc/83/69/82/554836982.db2.gz SKEDRVGPAFMQPW-UHFFFAOYSA-N 0 0 482.577 5.073 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC(C)C)[C@@H]3c3cccnc3)C2)cc1 ZINC000008964787 554838781 /nfs/dbraw/zinc/83/87/81/554838781.db2.gz UMIGXZBJCSTTLB-YKGWIAGDSA-N 0 0 481.596 6.037 50 30 biogenic JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000008968718 554842997 /nfs/dbraw/zinc/84/29/97/554842997.db2.gz KJPJDPGDOUVKQM-KCWXNJEJSA-N 0 0 454.545 6.445 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008973674 554844852 /nfs/dbraw/zinc/84/48/52/554844852.db2.gz MGPDVUWMTWERCV-JOCHJYFZSA-N 0 0 490.968 6.050 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000008973708 554844937 /nfs/dbraw/zinc/84/49/37/554844937.db2.gz MGYYHCYHNPPXJH-HSZRJFAPSA-N 0 0 472.541 6.342 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000008973977 554845304 /nfs/dbraw/zinc/84/53/04/554845304.db2.gz JRINLAKTPXCFNM-QFIPXVFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000008973908 554845362 /nfs/dbraw/zinc/84/53/62/554845362.db2.gz ZGGRKDFJKNQOIK-VWLOTQADSA-N 0 0 482.605 6.819 50 30 JKEARN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000008980300 554846620 /nfs/dbraw/zinc/84/66/20/554846620.db2.gz RTTLFOPNMOLBJG-QFIPXVFZSA-N 0 0 492.023 5.196 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 ZINC000008981005 554846778 /nfs/dbraw/zinc/84/67/78/554846778.db2.gz WDMFIPCTHXQZKM-QHCPKHFHSA-N 0 0 488.540 5.925 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)cc2)cc1 ZINC000008985444 554848799 /nfs/dbraw/zinc/84/87/99/554848799.db2.gz MOZOXFHZHOTREU-SKCUWOTOSA-N 0 0 471.597 5.851 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000008985309 554848851 /nfs/dbraw/zinc/84/88/51/554848851.db2.gz VPUNYVFZTVUNLI-SANMLTNESA-N 0 0 495.616 5.491 50 30 JKEARN Cc1cc(C)cc(Nc2nc(N=NCc3ccc(C(C)(C)C)cc3)nc(Nc3cc(C)cc(C)c3)n2)c1 ZINC000008986492 554849218 /nfs/dbraw/zinc/84/92/18/554849218.db2.gz YYBKGDTYUVZGTC-FDAWAROLSA-N 0 0 493.659 7.336 50 30 JKEARN S=C(N/N=C/c1ccccc1OCCOc1ccc(Br)cc1)Nc1ccccc1 ZINC000008986595 554849488 /nfs/dbraw/zinc/84/94/88/554849488.db2.gz QACCSJKEUADUQJ-LFVJCYFKSA-N 0 0 470.392 5.227 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000008988124 554850589 /nfs/dbraw/zinc/85/05/89/554850589.db2.gz HGYOKLAVEVMACM-OAQYLSRUSA-N 0 0 460.511 5.298 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000008988200 554850661 /nfs/dbraw/zinc/85/06/61/554850661.db2.gz VHSICAPUGBGEKR-OAQYLSRUSA-N 0 0 453.416 5.497 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000008988208 554850669 /nfs/dbraw/zinc/85/06/69/554850669.db2.gz VHSICAPUGBGEKR-NRFANRHFSA-N 0 0 453.416 5.497 50 30 JKEARN N#Cc1c(/N=C/c2cc3c(cc2Br)OCO3)oc(-c2ccccc2)c1-c1ccccc1 ZINC000008989769 554851328 /nfs/dbraw/zinc/85/13/28/554851328.db2.gz CYTUSBLZAFMDLK-CCVNUDIWSA-N 0 0 471.310 6.727 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1SCC(=O)NC1CCCCC1 ZINC000008990106 554851726 /nfs/dbraw/zinc/85/17/26/554851726.db2.gz BRAPRWZCRWQASL-UHFFFAOYSA-N 0 0 462.018 6.482 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OS(=O)(=O)c4ccc(C)cc4)c3C)C1=O)cn2C ZINC000008990308 554851982 /nfs/dbraw/zinc/85/19/82/554851982.db2.gz PVECZXIQLNFPDD-DHRITJCHSA-N 0 0 489.549 5.188 50 30 JKEARN Cc1noc2c1[C@H](c1cc(Br)ccc1F)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000008990760 554852211 /nfs/dbraw/zinc/85/22/11/554852211.db2.gz MBMQEHIRVLTMFB-ASSNKEHSSA-N 0 0 469.310 5.548 50 30 JKEARN Cn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c2ccccc21 ZINC000008990671 554852222 /nfs/dbraw/zinc/85/22/22/554852222.db2.gz NVELIDFSVKJKKP-FSJBWODESA-N 0 0 474.310 5.776 50 30 JKEARN Cc1c2c(ccc1OCC(=O)OCc1ccccc1)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000008990991 554852511 /nfs/dbraw/zinc/85/25/11/554852511.db2.gz FHNZSHGBYXBEOZ-AFUMVMLFSA-N 0 0 453.494 5.225 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008991714 554852866 /nfs/dbraw/zinc/85/28/66/554852866.db2.gz XATFBVKNZWAGSR-RPPGKUMJSA-N 0 0 459.929 6.518 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(-c4ccccc4)cc2)C3=O)cc1 ZINC000008991870 554852894 /nfs/dbraw/zinc/85/28/94/554852894.db2.gz JDMLCYHDHXOTFH-PKAZHMFMSA-N 0 0 468.530 6.046 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000008993115 554853522 /nfs/dbraw/zinc/85/35/22/554853522.db2.gz YSOCGBPTBKTZRJ-RWPZCVJISA-N 0 0 495.575 6.803 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(C(=O)OC)cc4)c3C)C2=O)c2ccccc21 ZINC000008993071 554853555 /nfs/dbraw/zinc/85/35/55/554853555.db2.gz JOBCAJKCNVJEHO-CVKSISIWSA-N 0 0 467.521 5.951 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c2ccccc21 ZINC000008993342 554853685 /nfs/dbraw/zinc/85/36/85/554853685.db2.gz VNRZPSUXLZANDG-VULFUBBASA-N 0 0 469.493 5.514 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccc(C)cc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000008993200 554853689 /nfs/dbraw/zinc/85/36/89/554853689.db2.gz UAYQDSZZLQIWJC-VULFUBBASA-N 0 0 467.521 6.122 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OC(C)(C)C)c3C)C2=O)c2cc(OC)ccc21 ZINC000008993502 554853722 /nfs/dbraw/zinc/85/37/22/554853722.db2.gz RDLIMSSFMLBJTB-FSJBWODESA-N 0 0 463.530 5.315 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000008995703 554856384 /nfs/dbraw/zinc/85/63/84/554856384.db2.gz JVXLQRFHVGDCPB-ZOYWYXQUSA-N 0 0 478.636 7.476 50 30 JKEARN COc1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000008995898 554856625 /nfs/dbraw/zinc/85/66/25/554856625.db2.gz FNKUUSQFBNGLDW-NDEPHWFRSA-N 0 0 482.580 6.157 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008996610 554857528 /nfs/dbraw/zinc/85/75/28/554857528.db2.gz XXPXTPPLHMXCRC-OAQYLSRUSA-N 0 0 450.922 5.717 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000009007685 554860965 /nfs/dbraw/zinc/86/09/65/554860965.db2.gz ZSFSQQILMUHQFX-ZCYQVOJMSA-N 0 0 461.359 6.256 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009007876 554861566 /nfs/dbraw/zinc/86/15/66/554861566.db2.gz XENFZYNANZDENJ-JOCHJYFZSA-N 0 0 462.571 5.837 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc2c(c1-c1ccccc1)CCCC2 ZINC000009019120 554866806 /nfs/dbraw/zinc/86/68/06/554866806.db2.gz NCRYBNQLEBRTOB-UHFFFAOYSA-N 0 0 463.400 6.237 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc(Cl)c1 ZINC000009108568 554897194 /nfs/dbraw/zinc/89/71/94/554897194.db2.gz XXYWCCKNVBJNEJ-UHFFFAOYSA-N 0 0 458.012 5.161 50 30 JKEARN CC[S@@](=O)CCSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N ZINC000009129494 554927778 /nfs/dbraw/zinc/92/77/78/554927778.db2.gz JOAHMWPLRGJYDZ-NDEPHWFRSA-N 0 0 471.445 5.910 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2nc(-c3cccs3)cs2)c1 ZINC000009167081 554951536 /nfs/dbraw/zinc/95/15/36/554951536.db2.gz DBUPKNPXYRIZER-UHFFFAOYSA-N 0 0 476.608 5.726 50 30 JKEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000009176106 554955289 /nfs/dbraw/zinc/95/52/89/554955289.db2.gz CFHSQVLFJFFDOM-OAHLLOKOSA-N 0 0 460.946 5.030 50 30 JKEARN COc1ccc(N2CCN(c3oc(-c4ccc(OCc5ccccc5)cc4)nc3C#N)CC2)cc1 ZINC000009210440 554980035 /nfs/dbraw/zinc/98/00/35/554980035.db2.gz PFRJFYFZQZMRNL-UHFFFAOYSA-N 0 0 466.541 5.127 50 30 JKEARN CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)ccc1OCc1ccccc1C#N ZINC000009234955 555008876 /nfs/dbraw/zinc/00/88/76/555008876.db2.gz XAPHUGWPWRHMMS-UHFFFAOYSA-N 0 0 457.555 5.380 50 30 JKEARN COc1ccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)n[nH]2)cc1 ZINC000009235406 555009601 /nfs/dbraw/zinc/00/96/01/555009601.db2.gz MPDREJANVMTVMH-HNNXBMFYSA-N 0 0 481.647 5.295 50 30 JKEARN COc1cc(-c2nc(SCc3ccc(C)cc3)c(C#N)c3c2CCCC3)cc(OC)c1OC ZINC000009246625 555022518 /nfs/dbraw/zinc/02/25/18/555022518.db2.gz AJYNJPAFRHGWBU-UHFFFAOYSA-N 0 0 460.599 6.126 50 30 JKEARN N#Cc1ccc(CSC2=N/C(=C/c3ccco3)C(=O)N2c2ccc(OC(F)F)cc2)cc1 ZINC000009283310 555054207 /nfs/dbraw/zinc/05/42/07/555054207.db2.gz OOOMHOMGBCWQJH-UDWIEESQSA-N 0 0 451.454 5.430 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccco3)N4)sc2C1 ZINC000009305247 555078301 /nfs/dbraw/zinc/07/83/01/555078301.db2.gz UQWMDFLVVXNLSS-OMPKRAJASA-N 0 0 475.496 5.447 50 30 JKEARN CCCOC(=O)CSc1nc2c(c(-c3ccc(OCc4ccccc4)cc3)c1C#N)CCCC2 ZINC000009354808 555119381 /nfs/dbraw/zinc/11/93/81/555119381.db2.gz ZZPZZYFUSSLKTQ-UHFFFAOYSA-N 0 0 472.610 6.123 50 30 JKEARN O=C(/C=C/c1cccs1)C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl ZINC000009367218 555129180 /nfs/dbraw/zinc/12/91/80/555129180.db2.gz INYLYPVUPIVZKO-CSKARUKUSA-N 0 0 474.763 5.616 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c1 ZINC000009373895 555135676 /nfs/dbraw/zinc/13/56/76/555135676.db2.gz NXCMJPMEQWCTLR-HSZRJFAPSA-N 0 0 463.917 5.449 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)ccc1OCc1ccccc1 ZINC000009380119 555141906 /nfs/dbraw/zinc/14/19/06/555141906.db2.gz RROOFVGSOVIWCO-NDEPHWFRSA-N 0 0 490.559 5.748 50 30 JKEARN CC[C@@H](C)c1ccccc1OCCCn1cc(C=NN=c2[nH]c3ccccc3s2)c2ccccc21 ZINC000009425296 555189984 /nfs/dbraw/zinc/18/99/84/555189984.db2.gz FELZZOSWRXAIJO-FRDWBBKPSA-N 0 0 482.653 7.680 50 30 JKEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1C#N ZINC000009448845 555221670 /nfs/dbraw/zinc/22/16/70/555221670.db2.gz YDQGNXLLXQKQJI-UHFFFAOYSA-N 0 0 475.622 5.201 50 30 JKEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000009461695 555229787 /nfs/dbraw/zinc/22/97/87/555229787.db2.gz GFPOILCIZSXVCS-AXLPEMCNSA-N 0 0 480.431 6.237 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccncc3)cc2)c1 ZINC000009462998 555232418 /nfs/dbraw/zinc/23/24/18/555232418.db2.gz CUKUASDSVUUJTQ-AREMUKBSSA-N 0 0 480.520 5.341 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)cc2)c1 ZINC000009464099 555235329 /nfs/dbraw/zinc/23/53/29/555235329.db2.gz LSBDIZHXRNNJGW-AREMUKBSSA-N 0 0 497.551 5.032 50 30 JKEARN CN(CC(=O)Nc1ccccc1C#N)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000009468060 555246740 /nfs/dbraw/zinc/24/67/40/555246740.db2.gz IRJMEPJBVPHDAX-UHFFFAOYSA-N 0 0 455.949 5.135 50 30 JKEARN C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C#N)c1 ZINC000009469268 555250929 /nfs/dbraw/zinc/25/09/29/555250929.db2.gz LGZJTDZECYGITC-AWEZNQCLSA-N 0 0 495.395 5.627 50 30 JKEARN Cc1cc(C)c(-n2c(SCc3cccc(C#N)c3)nnc2-c2cc3sccc3n2C)c(C)c1 ZINC000009477724 555258880 /nfs/dbraw/zinc/25/88/80/555258880.db2.gz KAOFJKBAVKCCCB-UHFFFAOYSA-N 0 0 469.639 6.577 50 30 JKEARN COc1ccc(Cl)cc1-n1c(SCc2cccc(C#N)c2)nnc1-c1cc2occc2n1C ZINC000009477817 555259267 /nfs/dbraw/zinc/25/92/67/555259267.db2.gz LBHPOQCMRYWSTJ-UHFFFAOYSA-N 0 0 475.961 5.845 50 30 JKEARN Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1Cc1ccccc1 ZINC000009491765 555270167 /nfs/dbraw/zinc/27/01/67/555270167.db2.gz OOWUNNJEBWRSAO-UHFFFAOYSA-N 0 0 475.599 5.048 50 30 JKEARN CCOc1cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc(OCC)c1OCC ZINC000009491860 555270606 /nfs/dbraw/zinc/27/06/06/555270606.db2.gz KDBUPLHWFUETSO-UHFFFAOYSA-N 0 0 484.603 5.150 50 30 JKEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1C#N ZINC000009496257 555280939 /nfs/dbraw/zinc/28/09/39/555280939.db2.gz XRBGZCSBOKVGPO-UHFFFAOYSA-N 0 0 488.642 5.411 50 30 JKEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 ZINC000009509408 555297232 /nfs/dbraw/zinc/29/72/32/555297232.db2.gz NLJXMJKFWTVCQZ-UHFFFAOYSA-N 0 0 483.528 5.481 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000009512463 555302454 /nfs/dbraw/zinc/30/24/54/555302454.db2.gz COHAQLPGAMSTEU-DEOSSOPVSA-N 0 0 460.505 5.096 50 30 JKEARN N#Cc1ccccc1NC(=O)CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1 ZINC000009519991 555318604 /nfs/dbraw/zinc/31/86/04/555318604.db2.gz ZYRZIFQLLPQUKN-UHFFFAOYSA-N 0 0 455.499 5.050 50 30 JKEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)n1Cc1ccccc1 ZINC000009534197 555328755 /nfs/dbraw/zinc/32/87/55/555328755.db2.gz UZLQNGITXSRGCU-UHFFFAOYSA-N 0 0 462.623 5.161 50 30 JKEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCc4nc5ccccc5[nH]4)nnc3c2CO1 ZINC000009540893 555334142 /nfs/dbraw/zinc/33/41/42/555334142.db2.gz PRTRDIZHVGWNKA-UHFFFAOYSA-N 0 0 481.585 5.364 50 30 JKEARN COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1-c1ccccc1 ZINC000009545550 555338498 /nfs/dbraw/zinc/33/84/98/555338498.db2.gz UZDXAYQODDEXLE-UHFFFAOYSA-N 0 0 475.961 5.199 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000009635707 555343118 /nfs/dbraw/zinc/34/31/18/555343118.db2.gz UUWFDEVABYCSCA-DFBJGRDBSA-N 0 0 497.682 5.805 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000009635738 555343204 /nfs/dbraw/zinc/34/32/04/555343204.db2.gz MXFCIQHVFQSXQF-IBVKSMDESA-N 0 0 461.558 5.104 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000009635945 555343510 /nfs/dbraw/zinc/34/35/10/555343510.db2.gz ZZAFSIMHOALAJP-VWLOTQADSA-N 0 0 462.471 6.522 50 30 JKEARN N#Cc1ccc(Oc2nc(/C=C/c3ccc(Br)cc3)nc3sc4c(c32)CCCC4)cc1 ZINC000013146098 555344637 /nfs/dbraw/zinc/34/46/37/555344637.db2.gz MURKSGQUELJLAF-NTEUORMPSA-N 0 0 488.410 7.167 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COc2ccc(Br)cc2Cl)c1C#N ZINC000009548713 555345355 /nfs/dbraw/zinc/34/53/55/555345355.db2.gz USTRTQFVJCKJHY-UHFFFAOYSA-N 0 0 462.731 5.051 50 30 JKEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cc(-c4cccs4)nc4ccccc43)sc2C1 ZINC000009639545 555348638 /nfs/dbraw/zinc/34/86/38/555348638.db2.gz KQDDGMDAMBIHNL-UHFFFAOYSA-N 0 0 458.568 5.053 50 30 JKEARN C=CCc1ccccc1OCCOc1cccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1 ZINC000009553312 555349301 /nfs/dbraw/zinc/34/93/01/555349301.db2.gz JMWOGODKTVNXQX-XHPQRKPJSA-N 0 0 487.646 6.274 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc(Br)cc3)sc2C1 ZINC000009553510 555349720 /nfs/dbraw/zinc/34/97/20/555349720.db2.gz GTGHUKBGPZFASE-AWEZNQCLSA-N 0 0 490.492 6.050 50 30 JKEARN C=CCn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1C1CCCCC1 ZINC000013148698 555349901 /nfs/dbraw/zinc/34/99/01/555349901.db2.gz FJLMPXUOKXPTEZ-UHFFFAOYSA-N 0 0 460.401 5.617 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nnc2-c2ccc(Cl)cc2)cc1Cl ZINC000013149045 555351347 /nfs/dbraw/zinc/35/13/47/555351347.db2.gz TVKJZYCLMDUWLF-UHFFFAOYSA-N 0 0 494.407 6.152 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nc2sc(C)c(C)c2c1=O ZINC000013149110 555351597 /nfs/dbraw/zinc/35/15/97/555351597.db2.gz ZEZCYWPULNEXOV-UHFFFAOYSA-N 0 0 470.645 5.100 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c1C#N ZINC000009644238 555357094 /nfs/dbraw/zinc/35/70/94/555357094.db2.gz OQJPRBQLPXNDJU-OAQYLSRUSA-N 0 0 459.575 5.003 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000013196286 555369156 /nfs/dbraw/zinc/36/91/56/555369156.db2.gz WREMQRJLUMVNCI-GTQUEGJOSA-N 0 0 465.977 5.749 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3C)N(c3ccc(C)cc3)C1=O)S2 ZINC000013285671 555371475 /nfs/dbraw/zinc/37/14/75/555371475.db2.gz HSULIRKXWFGUBN-SCMILFJUSA-N 0 0 473.623 6.491 50 30 JKEARN Cc1ccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(C)c(C)c2)cc1 ZINC000013285664 555371547 /nfs/dbraw/zinc/37/15/47/555371547.db2.gz ZNKJCIHNNIFNJB-SCMILFJUSA-N 0 0 457.624 6.791 50 30 JKEARN O=C(COc1ccc2c(c1)O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O)OCc1ccccc1 ZINC000009575390 555371532 /nfs/dbraw/zinc/37/15/32/555371532.db2.gz JFTOALRBJGKTNR-QRQIAZFYSA-N 0 0 462.501 6.092 50 30 JKEARN CN1C(=O)/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000013283999 555371555 /nfs/dbraw/zinc/37/15/55/555371555.db2.gz MLXZIHNCYQSJOG-LSDFYIEESA-N 0 0 479.005 5.201 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\[C@@H](C)c2ccccc2)c1 ZINC000013286059 555371652 /nfs/dbraw/zinc/37/16/52/555371652.db2.gz ICHOFGVAJRZUAC-IBRFUCELSA-N 0 0 457.624 6.603 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc(C(F)(F)F)c2)c1 ZINC000013286062 555371662 /nfs/dbraw/zinc/37/16/62/555371662.db2.gz CQJRTNQTJDNDHO-KVPKBOQSSA-N 0 0 497.567 7.193 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2cccc(Cl)c2)c1 ZINC000013286127 555371690 /nfs/dbraw/zinc/37/16/90/555371690.db2.gz ARLZPMHRGDLJQC-RMEKRLHFSA-N 0 0 498.460 7.481 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2cccc3ccccc32)c1 ZINC000013286053 555371695 /nfs/dbraw/zinc/37/16/95/555371695.db2.gz BYZXUGRTVAAIHY-BZUZNSEFSA-N 0 0 479.630 7.327 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2)c1 ZINC000013286123 555371712 /nfs/dbraw/zinc/37/17/12/555371712.db2.gz VGKLONZJPWWSMO-NPGCFZLRSA-N 0 0 464.015 6.827 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2cccc(C)c2)cc1 ZINC000013286130 555371752 /nfs/dbraw/zinc/37/17/52/555371752.db2.gz KYSUCLGZLAEKFR-SMTACHQSSA-N 0 0 494.041 6.836 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2O)c1 ZINC000013286119 555371755 /nfs/dbraw/zinc/37/17/55/555371755.db2.gz DOOOHCBGPRPDCE-NPGCFZLRSA-N 0 0 480.014 6.533 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccccc2C)c1 ZINC000013286124 555371767 /nfs/dbraw/zinc/37/17/67/555371767.db2.gz LDZFIVGNJPYDIF-SMTACHQSSA-N 0 0 478.042 7.136 50 30 JKEARN CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(N5CCOCC5)cc4)c3C)S2)cc1 ZINC000013285963 555371770 /nfs/dbraw/zinc/37/17/70/555371770.db2.gz SSZPRKIMOXRTKC-NLRVBDNBSA-N 0 0 486.641 5.385 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cccc2ccccc21 ZINC000013286245 555372054 /nfs/dbraw/zinc/37/20/54/555372054.db2.gz SVLCNUIULLKGLS-SMTACHQSSA-N 0 0 480.058 7.267 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\CCc2ccccc2)c1 ZINC000013286136 555372068 /nfs/dbraw/zinc/37/20/68/555372068.db2.gz XLWJIYKTYAFGGM-CNPBBGJZSA-N 0 0 492.069 6.738 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(Cl)ccc1OC ZINC000013286481 555372363 /nfs/dbraw/zinc/37/23/63/555372363.db2.gz IEZGOXAFNICMGX-QUOYTPRUSA-N 0 0 461.996 5.351 50 30 JKEARN Clc1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(Cl)c1 ZINC000013305296 555374729 /nfs/dbraw/zinc/37/47/29/555374729.db2.gz HVPPRERXBHUSJN-PCLIKHOPSA-N 0 0 462.429 5.385 50 30 JKEARN C=CCn1c(=O)c2sc(-c3ccccc3)cc2nc1SCC(=O)Nc1cccc(Cl)c1 ZINC000013353316 555381602 /nfs/dbraw/zinc/38/16/02/555381602.db2.gz DDSQBCVXUXVIHN-UHFFFAOYSA-N 0 0 468.003 5.695 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccccc3)c(C)s2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000009668256 555382129 /nfs/dbraw/zinc/38/21/29/555382129.db2.gz DCJSJYHUCZKEIX-CCVNUDIWSA-N 0 0 498.435 7.459 50 30 JKEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCc4ccccc4Cl)nnc3c2CO1 ZINC000009580126 555385172 /nfs/dbraw/zinc/38/51/72/555385172.db2.gz MUXUEQKKHZSVKM-UHFFFAOYSA-N 0 0 476.005 6.142 50 30 JKEARN C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009580112 555385228 /nfs/dbraw/zinc/38/52/28/555385228.db2.gz MENOFKPEEDJNKX-GFCCVEGCSA-N 0 0 459.622 5.065 50 30 JKEARN Cc1ccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)cc1 ZINC000009580944 555387098 /nfs/dbraw/zinc/38/70/98/555387098.db2.gz PBNZFSSOGXRSHZ-UHFFFAOYSA-N 0 0 498.612 5.235 50 30 JKEARN N#CC1(C#N)[C@@H](c2ccc(F)cc2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@@H]21 ZINC000013362080 555387575 /nfs/dbraw/zinc/38/75/75/555387575.db2.gz GYZOJDQCAQTYHY-BITVEADBSA-N 0 0 477.583 6.138 50 30 JKEARN COc1ccc(C(C)=O)cc1CSC(=Nc1cccc(F)c1)NS(=O)(=O)c1ccccc1 ZINC000013466632 555401934 /nfs/dbraw/zinc/40/19/34/555401934.db2.gz XIFXAAIVJHPQPH-UHFFFAOYSA-N 0 0 472.563 5.127 50 30 JKEARN O=C(/C=C/c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1)c1ccccc1 ZINC000013475737 555402745 /nfs/dbraw/zinc/40/27/45/555402745.db2.gz DFFOIIYWQHWJFI-QGOAFFKASA-N 0 0 472.500 5.636 50 30 JKEARN N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc(-c2ccccc2)cc1C(F)(F)F ZINC000009678941 555402976 /nfs/dbraw/zinc/40/29/76/555402976.db2.gz YONYZKSDIXTHRS-UHFFFAOYSA-N 0 0 466.440 5.720 50 30 JKEARN CC(C)(C)c1ccc(C(=O)Oc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2)cc1 ZINC000009592518 555407059 /nfs/dbraw/zinc/40/70/59/555407059.db2.gz GGWBJOSKUQGCCN-UHFFFAOYSA-N 0 0 470.565 6.331 50 30 JKEARN COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)no2)cc1OC ZINC000009597858 555415080 /nfs/dbraw/zinc/41/50/80/555415080.db2.gz UMKINZOUMDMQSC-HNNXBMFYSA-N 0 0 465.575 5.695 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1 ZINC000009601053 555424915 /nfs/dbraw/zinc/42/49/15/555424915.db2.gz NXAQFRUCJXLWCA-FQEVSTJZSA-N 0 0 462.914 5.438 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000009601046 555424921 /nfs/dbraw/zinc/42/49/21/555424921.db2.gz ASBNWHUABSUZNU-NRFANRHFSA-N 0 0 476.941 5.741 50 30 JKEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3cccc(F)c3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009608786 555436617 /nfs/dbraw/zinc/43/66/17/555436617.db2.gz ZBTKZWBTAWAVOF-NRFANRHFSA-N 0 0 491.588 5.411 50 30 JKEARN C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccnc1 ZINC000009713690 555440580 /nfs/dbraw/zinc/44/05/80/555440580.db2.gz GPIRECNIQXGMMD-FOIQADDNSA-N 0 0 466.998 5.347 50 30 JKEARN N#Cc1ccc(-c2csc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n2)cc1 ZINC000009714839 555445348 /nfs/dbraw/zinc/44/53/48/555445348.db2.gz MYUMKXFAWOGVCR-UHFFFAOYSA-N 0 0 494.985 5.388 50 30 JKEARN COCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)S/C1=N\c1ccccc1 ZINC000009720660 555452521 /nfs/dbraw/zinc/45/25/21/555452521.db2.gz QEBLQUCFTACCKW-YVADOFBFSA-N 0 0 483.387 5.960 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C4CC4)n3C3CC3)sc2C1 ZINC000009727563 555461405 /nfs/dbraw/zinc/46/14/05/555461405.db2.gz PDRDDLLJQJXQBQ-AWEZNQCLSA-N 0 0 455.653 5.305 50 30 JKEARN COc1ccc(-c2oc(NC(=O)c3ccccc3OC)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000009731066 555467630 /nfs/dbraw/zinc/46/76/30/555467630.db2.gz BGFCZEMMSVLBPM-UHFFFAOYSA-N 0 0 454.482 5.763 50 30 JKEARN Cc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000013514287 555485126 /nfs/dbraw/zinc/48/51/26/555485126.db2.gz SBIBZQCTEMCDSI-CCVNUDIWSA-N 0 0 454.921 5.263 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000013548591 555490593 /nfs/dbraw/zinc/49/05/93/555490593.db2.gz FHZDDOWRCJEECM-AREMUKBSSA-N 0 0 464.521 5.412 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(C)c1 ZINC000013549585 555491079 /nfs/dbraw/zinc/49/10/79/555491079.db2.gz UZVWSDUUNYWMQQ-VWLOTQADSA-N 0 0 456.542 5.347 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)c(C)c1 ZINC000013551712 555492308 /nfs/dbraw/zinc/49/23/08/555492308.db2.gz GOHHLWMKZMZIGR-QFIPXVFZSA-N 0 0 483.351 5.484 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000013553132 555493196 /nfs/dbraw/zinc/49/31/96/555493196.db2.gz DHUPQXIDKSOEHV-QHCPKHFHSA-N 0 0 454.551 5.950 50 30 JKEARN C[C@@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1sccc1C#N ZINC000009783336 555504797 /nfs/dbraw/zinc/50/47/97/555504797.db2.gz NHOGMDZJMFKPEV-CYBMUJFWSA-N 0 0 458.012 5.766 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Br)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019832334 555505950 /nfs/dbraw/zinc/50/59/50/555505950.db2.gz CASFZXDAXQXEDV-YADARESESA-N 0 0 480.402 5.762 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1 ZINC000019833476 555506394 /nfs/dbraw/zinc/50/63/94/555506394.db2.gz FEACTLYFEYAIOD-LFVJCYFKSA-N 0 0 499.617 6.099 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)NC2CCCCC2)cc1 ZINC000019833401 555506432 /nfs/dbraw/zinc/50/64/32/555506432.db2.gz HINAJPXLCPPHQI-ZVHZXABRSA-N 0 0 474.424 5.107 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OCC ZINC000013568480 555506519 /nfs/dbraw/zinc/50/65/19/555506519.db2.gz XZXWYMFVVPVCCL-RUZDIDTESA-N 0 0 453.579 5.328 50 30 JKEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)c(OC)c1OC ZINC000013568656 555506806 /nfs/dbraw/zinc/50/68/06/555506806.db2.gz GFGQXOOQTYDPFE-XLIONFOSSA-N 0 0 463.574 5.014 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1O ZINC000013568647 555506909 /nfs/dbraw/zinc/50/69/09/555506909.db2.gz LKHZJYVLNMCAEB-YHAMSUFESA-N 0 0 460.505 5.528 50 30 JKEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)nnc1-c1ccco1 ZINC000009789159 555507196 /nfs/dbraw/zinc/50/71/96/555507196.db2.gz XZHJXWBNSZSABD-UHFFFAOYSA-N 0 0 452.584 5.084 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000013569477 555507943 /nfs/dbraw/zinc/50/79/43/555507943.db2.gz UOZYZIZVKAVORW-VWLOTQADSA-N 0 0 491.971 5.452 50 30 JKEARN CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1C ZINC000009789258 555507999 /nfs/dbraw/zinc/50/79/99/555507999.db2.gz GZIASSQEZKBSHK-INIZCTEOSA-N 0 0 465.648 5.595 50 30 JKEARN Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1CSc1ccc(Cl)cc1 ZINC000019841860 555509116 /nfs/dbraw/zinc/50/91/16/555509116.db2.gz RXJUJPNIVMTEDQ-UHFFFAOYSA-N 0 0 462.062 7.424 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000013570917 555509114 /nfs/dbraw/zinc/50/91/14/555509114.db2.gz KLIPWIOPXFCUPV-HHHXNRCGSA-N 0 0 497.522 6.085 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(O)cc3)cc2)c1 ZINC000013570732 555509202 /nfs/dbraw/zinc/50/92/02/555509202.db2.gz AQLQFFAJMVEFDS-HHHXNRCGSA-N 0 0 495.531 5.651 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(F)cc3)cc2)c1 ZINC000013570919 555509664 /nfs/dbraw/zinc/50/96/64/555509664.db2.gz KLIPWIOPXFCUPV-MHZLTWQESA-N 0 0 497.522 6.085 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000013571173 555509693 /nfs/dbraw/zinc/50/96/93/555509693.db2.gz ANGVJQTTWWFFAV-DEOSSOPVSA-N 0 0 484.577 5.959 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(O)c3)sc2c1 ZINC000013571637 555510292 /nfs/dbraw/zinc/51/02/92/555510292.db2.gz URKMVRUXXHWNGU-JOCHJYFZSA-N 0 0 474.513 5.486 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019853323 555511785 /nfs/dbraw/zinc/51/17/85/555511785.db2.gz PGVFQALOYLSONR-QFIPXVFZSA-N 0 0 488.937 6.602 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019853464 555512084 /nfs/dbraw/zinc/51/20/84/555512084.db2.gz NMKNURKSFDRANS-DEOSSOPVSA-N 0 0 464.537 5.086 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019854126 555512169 /nfs/dbraw/zinc/51/21/69/555512169.db2.gz WXBYEKIDGNAOMG-FNZWTVRRSA-N 0 0 453.517 5.221 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c(OC)c1 ZINC000013573893 555512434 /nfs/dbraw/zinc/51/24/34/555512434.db2.gz QQXCBZYFUKSGGN-UHFFFAOYSA-N 0 0 497.532 6.176 50 30 JKEARN N#Cc1c(Sc2ccc([N+](=O)[O-])cc2C=O)nc(-c2ccccc2)cc1-c1ccccc1F ZINC000013574020 555512502 /nfs/dbraw/zinc/51/25/02/555512502.db2.gz HIXVSLFXIYSHFL-UHFFFAOYSA-N 0 0 455.470 6.298 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 ZINC000013573855 555512508 /nfs/dbraw/zinc/51/25/08/555512508.db2.gz ZEJKTFVKRYNHBV-UHFFFAOYSA-N 0 0 481.533 6.476 50 30 JKEARN C[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(C(=O)/C=C/c5cccs5)cc4)c(N)c3cc2C1 ZINC000013574762 555512960 /nfs/dbraw/zinc/51/29/60/555512960.db2.gz ZSTJSBKNAZTHLE-SLZMIMFISA-N 0 0 473.623 6.213 50 30 JKEARN Cc1ccc(-c2cc(-c3cccc4ccccc43)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)cc1 ZINC000013575685 555514315 /nfs/dbraw/zinc/51/43/15/555514315.db2.gz JIXWYZFAPZVKIV-UHFFFAOYSA-N 0 0 474.545 7.203 50 30 JKEARN N#Cc1c(-c2ccc(F)cc2)cc(-c2cccc3ccccc32)nc1Sc1ncccc1[N+](=O)[O-] ZINC000013575690 555514322 /nfs/dbraw/zinc/51/43/22/555514322.db2.gz LTXOWHRGWASKSX-UHFFFAOYSA-N 0 0 478.508 7.034 50 30 JKEARN N#Cc1c(-c2ccccc2F)cc(-c2cccc3ccccc32)nc1Sc1ncccc1[N+](=O)[O-] ZINC000013575821 555514685 /nfs/dbraw/zinc/51/46/85/555514685.db2.gz KTGPDOLSWCGFTN-UHFFFAOYSA-N 0 0 478.508 7.034 50 30 JKEARN CCOC(=O)c1c(/N=C/c2cc(Br)ccc2O)sc2c1CCN(Cc1ccccc1)C2 ZINC000013576125 555514912 /nfs/dbraw/zinc/51/49/12/555514912.db2.gz OBRHGWACSDMRTO-LGJNPRDNSA-N 0 0 499.430 5.702 50 30 JKEARN COc1ccc(-c2cc(-c3cccc4ccccc43)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)cc1 ZINC000013575904 555514941 /nfs/dbraw/zinc/51/49/41/555514941.db2.gz NQBCSBRXJXNERL-UHFFFAOYSA-N 0 0 490.544 6.903 50 30 JKEARN COc1ccc(OC)c(-c2cc(-c3ccccc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1 ZINC000013575940 555514989 /nfs/dbraw/zinc/51/49/89/555514989.db2.gz IXQBBRYHLIOELI-UHFFFAOYSA-N 0 0 470.510 5.759 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000013576094 555514992 /nfs/dbraw/zinc/51/49/92/555514992.db2.gz YLHGKQHXRGQDSV-LPYMAVHISA-N 0 0 485.392 6.473 50 30 JKEARN CCOc1ccc([C@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000013576690 555515876 /nfs/dbraw/zinc/51/58/76/555515876.db2.gz RXYCSMQYHVTGNB-OAQYLSRUSA-N 0 0 489.612 5.751 50 30 biogenic JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(Br)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000013577104 555516821 /nfs/dbraw/zinc/51/68/21/555516821.db2.gz KONZPADOOXXHMO-FQEVSTJZSA-N 0 0 494.429 6.106 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3ccc(Cl)c(Cl)c3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000013577214 555516844 /nfs/dbraw/zinc/51/68/44/555516844.db2.gz SKKIGBKQLNJLEQ-GOSISDBHSA-N 0 0 484.423 6.650 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)c2)cc1 ZINC000019862806 555520706 /nfs/dbraw/zinc/52/07/06/555520706.db2.gz BBLRNYBRCXMQLS-UHFFFAOYSA-N 0 0 475.548 6.039 50 30 JKEARN N#Cc1ccc(-c2csc(NC(=O)Cc3csc(-c4cccc(Br)c4)n3)n2)cc1 ZINC000009819114 555522990 /nfs/dbraw/zinc/52/29/90/555522990.db2.gz BSWGPQNMMCXRQZ-UHFFFAOYSA-N 0 0 481.400 5.749 50 30 JKEARN O=C(/C=C/c1ccc(Br)cc1)c1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1 ZINC000013590787 555525057 /nfs/dbraw/zinc/52/50/57/555525057.db2.gz WRQUKEGHXPUPAP-MDWZMJQESA-N 0 0 464.746 6.507 50 30 JKEARN CC(C)c1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 ZINC000013591202 555525436 /nfs/dbraw/zinc/52/54/36/555525436.db2.gz QMCYRJKKCWPQFP-DEOSSOPVSA-N 0 0 469.625 6.611 50 30 biogenic JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl ZINC000019880728 555525939 /nfs/dbraw/zinc/52/59/39/555525939.db2.gz DCEWKQOSFUJHEE-SIBVEZHUSA-N 0 0 496.003 5.290 50 30 JKEARN CCOc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 ZINC000013591557 555526097 /nfs/dbraw/zinc/52/60/97/555526097.db2.gz XOIJHURENNKNNG-QHCPKHFHSA-N 0 0 471.597 5.886 50 30 JKEARN COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000019881112 555526645 /nfs/dbraw/zinc/52/66/45/555526645.db2.gz DNUFETBHRMAFEB-IADCTJSHSA-N 0 0 495.575 5.506 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(sc3nc(N/N=C/c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000013597000 555529516 /nfs/dbraw/zinc/52/95/16/555529516.db2.gz JXAZYAMUDYSMOE-IUUQDGFPSA-N 0 0 491.060 6.698 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000019892550 555530985 /nfs/dbraw/zinc/53/09/85/555530985.db2.gz QYQMXLBPSRINPT-XFZFQEMNSA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F ZINC000019892763 555531275 /nfs/dbraw/zinc/53/12/75/555531275.db2.gz QCZJTGCLIZURTA-FZBPCLLLSA-N 0 0 493.575 5.546 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000019894273 555531965 /nfs/dbraw/zinc/53/19/65/555531965.db2.gz WDVAJOXHXBPPSR-MUUNZHRXSA-N 0 0 469.560 6.081 50 30 JKEARN COc1cc(C2=C/C(=C3/N=C(c4ccc(Cl)cc4)OC3=O)c3ccccc3O2)ccc1OCC#N ZINC000013608963 555532610 /nfs/dbraw/zinc/53/26/10/555532610.db2.gz CKLQUUDEFZWTSO-QQTULTPQSA-N 0 0 484.895 5.399 50 30 JKEARN CC(C)Cc1nc(N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000013609660 555533103 /nfs/dbraw/zinc/53/31/03/555533103.db2.gz GSBIQRWGQVFCKD-UHFFFAOYSA-N 0 0 493.655 5.127 50 30 JKEARN CC(C)c1ccc(-c2c3c(N)c(C(=O)Nc4ccc(Cl)cc4)sc3nc(N)c2C#N)cc1 ZINC000019900751 555535437 /nfs/dbraw/zinc/53/54/37/555535437.db2.gz VTDFOODYBKSVOD-UHFFFAOYSA-N 0 0 461.978 6.028 50 30 JKEARN CC(=O)C1=C(C)Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000013617894 555537188 /nfs/dbraw/zinc/53/71/88/555537188.db2.gz UYLJTEFQWAQNDE-LIKYFEIRSA-N 0 0 491.613 6.058 50 30 JKEARN O=S(=O)(O[C@H]1CCC2c3ccccc3C1c1ccccc12)c1ccc(Br)cc1 ZINC000019911116 555537701 /nfs/dbraw/zinc/53/77/01/555537701.db2.gz SLWFBFBEZMIYNP-UTCTYZAISA-N 0 0 455.373 5.594 50 30 JKEARN CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OC)cc1 ZINC000019912548 555538612 /nfs/dbraw/zinc/53/86/12/555538612.db2.gz NTSJPMLZTDCEKI-OVVQPSECSA-N 0 0 483.634 5.224 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 ZINC000019912912 555539120 /nfs/dbraw/zinc/53/91/20/555539120.db2.gz SXSBNOGYHWRFPY-JOCHJYFZSA-N 0 0 493.909 6.396 50 30 JKEARN C#CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019913780 555539432 /nfs/dbraw/zinc/53/94/32/555539432.db2.gz DTXFVLMMAOWXSL-UHFFFAOYSA-N 0 0 467.993 5.334 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N3)CCCC2 ZINC000013628122 555539872 /nfs/dbraw/zinc/53/98/72/555539872.db2.gz CQKKSUNLMWOUOI-CXAGYDPISA-N 0 0 461.469 5.201 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Cl)c2Cl)n1 ZINC000019927432 555542563 /nfs/dbraw/zinc/54/25/63/555542563.db2.gz VBKQWNJHOPKVML-NRFANRHFSA-N 0 0 470.400 5.940 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c43)sc2C1 ZINC000013641176 555547229 /nfs/dbraw/zinc/54/72/29/555547229.db2.gz IIPXLUKWQQTBEF-OAHLLOKOSA-N 0 0 480.549 6.460 50 30 JKEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2c(n1)onc2-c1ccccc1 ZINC000013641686 555547795 /nfs/dbraw/zinc/54/77/95/555547795.db2.gz UNLHKJVPYHSOBN-KRWDZBQOSA-N 0 0 470.598 6.535 50 30 JKEARN CCn1ncc(-c2ccnc3c(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C(C)(C)C)C5)cnn32)c1C ZINC000013644720 555549897 /nfs/dbraw/zinc/54/98/97/555549897.db2.gz PHPFGAQHTKJYQE-MRXNPFEDSA-N 0 0 487.633 5.258 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC)C2=O)c(C)c1 ZINC000013647095 555551448 /nfs/dbraw/zinc/55/14/48/555551448.db2.gz CDIMLGCPAAVKSV-ULJHMMPZSA-N 0 0 489.666 6.414 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2c(Cl)cccc2Cl)C3=O)cc1 ZINC000013654815 555554634 /nfs/dbraw/zinc/55/46/34/555554634.db2.gz HDRROZCABFGEML-MTJSOVHGSA-N 0 0 461.322 5.686 50 30 JKEARN Cc1ccc(N/N=C(/C#N)c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 ZINC000013659313 555555929 /nfs/dbraw/zinc/55/59/29/555555929.db2.gz BLTMIWADHYJSJA-ONUIUJJFSA-N 0 0 465.332 5.327 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019938738 555557231 /nfs/dbraw/zinc/55/72/31/555557231.db2.gz VMJPEJBARNJQMM-SKCUWOTOSA-N 0 0 470.613 5.600 50 30 JKEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)nnc1-c1ccoc1C ZINC000009866615 555561843 /nfs/dbraw/zinc/56/18/43/555561843.db2.gz RGNFQLGFNQPZBJ-UHFFFAOYSA-N 0 0 492.580 5.075 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019943543 555561993 /nfs/dbraw/zinc/56/19/93/555561993.db2.gz RWNZKIHAZNZGOB-HSZRJFAPSA-N 0 0 471.981 5.549 50 30 JKEARN CCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2F)cc1 ZINC000009963836 555565734 /nfs/dbraw/zinc/56/57/34/555565734.db2.gz DOPUPXWMHJJBQO-UHFFFAOYSA-N 0 0 473.533 5.075 50 30 JKEARN CC(=O)N(c1ccc(Cl)c(Cl)c1)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O ZINC000019953694 555570054 /nfs/dbraw/zinc/57/00/54/555570054.db2.gz KMXBZYKVKVJTID-UHFFFAOYSA-N 0 0 457.357 5.559 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019955258 555570286 /nfs/dbraw/zinc/57/02/86/555570286.db2.gz AJDIJQYZAPMCFC-YIGJPRQDSA-N 0 0 484.017 5.485 50 30 JKEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000019972798 555574430 /nfs/dbraw/zinc/57/44/30/555574430.db2.gz QIWBJYWIZPRIQA-KBMIEXCESA-N 0 0 491.609 5.382 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000013688736 555582295 /nfs/dbraw/zinc/58/22/95/555582295.db2.gz LXJJASRGEPERHA-CLYVBNDRSA-N 0 0 458.583 6.067 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(SCCC)cc2)SC1=S ZINC000013689699 555583186 /nfs/dbraw/zinc/58/31/86/555583186.db2.gz RGTLGAUEMWJFEI-JWGURIENSA-N 0 0 477.680 6.429 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@@H](O)C[S@@](=O)Cc1ccccc1 ZINC000009993149 555587894 /nfs/dbraw/zinc/58/78/94/555587894.db2.gz DCJMZCSYKUGBGE-PBUKZNKTSA-N 0 0 484.646 5.689 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@H](O)C[S@](=O)Cc1ccccc1 ZINC000009993151 555587925 /nfs/dbraw/zinc/58/79/25/555587925.db2.gz DCJMZCSYKUGBGE-WOPWWUTRSA-N 0 0 484.646 5.689 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000013715151 555592699 /nfs/dbraw/zinc/59/26/99/555592699.db2.gz REWMAGMAYRTANA-WAMJVRJTSA-N 0 0 453.567 6.023 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nn(-c3ccc(Cl)cc3)c(=S)s1)CCCC2 ZINC000010022412 555598294 /nfs/dbraw/zinc/59/82/94/555598294.db2.gz WVYQNXOIUHUUQE-UHFFFAOYSA-N 0 0 479.077 5.859 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCCN3CCOCC3)c2C#N)cc1OC ZINC000020028368 555603715 /nfs/dbraw/zinc/60/37/15/555603715.db2.gz CYCHXDYLJWHLNB-UHFFFAOYSA-N 0 0 475.614 5.037 50 30 JKEARN CCOC(=O)CC(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N ZINC000013739164 555606339 /nfs/dbraw/zinc/60/63/39/555606339.db2.gz ABGKQAFPWMMRIK-UHFFFAOYSA-N 0 0 495.398 5.664 50 30 JKEARN Brc1ccc(CN=Nc2nc(-c3ccc(Sc4ccccc4)cc3)cs2)cc1 ZINC000013739604 555606975 /nfs/dbraw/zinc/60/69/75/555606975.db2.gz KCEFSQAFVMHJCP-ZVHZXABRSA-N 0 0 466.429 7.170 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000013750790 555609254 /nfs/dbraw/zinc/60/92/54/555609254.db2.gz NIHGNDBXBLCWFJ-MUESUYGVSA-N 0 0 462.388 5.613 50 30 JKEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000020035491 555609892 /nfs/dbraw/zinc/60/98/92/555609892.db2.gz ASHQDSKZUKSCSF-UHFFFAOYSA-N 0 0 475.928 5.527 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc32)cc1C ZINC000013752090 555610143 /nfs/dbraw/zinc/61/01/43/555610143.db2.gz BHQPWYABIORFIK-VTNSRFBWSA-N 0 0 490.611 6.216 50 30 JKEARN O=C(NC(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1Cl ZINC000013756471 555610729 /nfs/dbraw/zinc/61/07/29/555610729.db2.gz JVALMTKXUIOSFS-UHFFFAOYSA-N 0 0 483.598 6.449 50 30 JKEARN CC(=O)C1=C(C)Nc2sc(C(=O)C34CC5CC(CC(C5)C3)C4)c(N)c2[C@@H]1c1ccc(Cl)cc1 ZINC000013756941 555610933 /nfs/dbraw/zinc/61/09/33/555610933.db2.gz YWLWTZYBZQLRFI-LIKYFEIRSA-N 0 0 481.061 6.803 50 30 JKEARN O=c1c2c(nc(N/N=C/c3ccncc3)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1 ZINC000013764243 555612859 /nfs/dbraw/zinc/61/28/59/555612859.db2.gz XLXQXODZRISWRQ-STKMKYKTSA-N 0 0 489.623 5.752 50 30 JKEARN Clc1ccccc1CN=Nc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000013773904 555615301 /nfs/dbraw/zinc/61/53/01/555615301.db2.gz IJWCSESOIOVPRO-CVKSISIWSA-N 0 0 463.766 6.673 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(OC)cc1)CCCCC3 ZINC000013775091 555615853 /nfs/dbraw/zinc/61/58/53/555615853.db2.gz XLOPXJBHDSZUCM-UHFFFAOYSA-N 0 0 452.605 5.041 50 30 JKEARN O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000013799524 555620771 /nfs/dbraw/zinc/62/07/71/555620771.db2.gz RLJZWJCLGUDBNR-YVLHZVERSA-N 0 0 487.393 6.506 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCN(Cc3ccc(F)cc3)CC2)c1CCC(C)C ZINC000020057853 555621057 /nfs/dbraw/zinc/62/10/57/555621057.db2.gz SOJYRIIHAYIGRM-UHFFFAOYSA-N 0 0 469.608 5.718 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC=C)C2=O)cc1C ZINC000013809970 555624697 /nfs/dbraw/zinc/62/46/97/555624697.db2.gz WVWHPWCMHVRWPW-KQWNVCNZSA-N 0 0 473.623 5.800 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000013809915 555624736 /nfs/dbraw/zinc/62/47/36/555624736.db2.gz LFBMBXPCPHNETN-OYKKKHCWSA-N 0 0 489.553 5.691 50 30 JKEARN FC(F)(F)c1cccc(-c2ccc(CN=Nc3ncnc4scc(-c5ccccc5)c43)o2)c1 ZINC000013810779 555626072 /nfs/dbraw/zinc/62/60/72/555626072.db2.gz WHVCMQOWGQDBGF-PNQUVVCRSA-N 0 0 464.472 7.083 50 30 JKEARN CC1(C)Cc2nc3c(c(-c4ccc(Br)cc4)c2/C(=N/O)C1)/C(=N/O)CC(C)(C)C3 ZINC000020076463 555628565 /nfs/dbraw/zinc/62/85/65/555628565.db2.gz DUJGVCJCYUQSFE-HEPXYTLMSA-N 0 0 456.384 5.813 50 30 JKEARN C[C@H]1CC2=C(C[C@H]1/C=N/n1cnc3c4cc(Br)ccc4[nH]c3c1=O)C(C)(C)CCC2 ZINC000013811692 555628725 /nfs/dbraw/zinc/62/87/25/555628725.db2.gz VAZLUDCPUSTMNI-NVAPRDRSSA-N 0 0 467.411 6.027 50 30 JKEARN N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(Cc2ccccc2)CC1 ZINC000013831726 555630332 /nfs/dbraw/zinc/63/03/32/555630332.db2.gz AVMOKXARKRPMCU-UHFFFAOYSA-N 0 0 483.999 6.905 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc(NC(=O)c2ccccc2)cc1 ZINC000013839510 555631185 /nfs/dbraw/zinc/63/11/85/555631185.db2.gz UCTCWUINTUPKEN-UHFFFAOYSA-N 0 0 483.597 5.423 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(Cl)cc4)nn3[C@@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000020089925 555631834 /nfs/dbraw/zinc/63/18/34/555631834.db2.gz XXAFCHDOHGPSNI-FQEVSTJZSA-N 0 0 467.938 5.154 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4cccc(Cl)c4)nn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000020089867 555631848 /nfs/dbraw/zinc/63/18/48/555631848.db2.gz LAJQAHBOLVWRRM-HXUWFJFHSA-N 0 0 467.938 5.154 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(Cl)cc4)nn3[C@@H](c3ccccc3[N+](=O)[O-])C12 ZINC000020089861 555631851 /nfs/dbraw/zinc/63/18/51/555631851.db2.gz IKXBOQCBEVFPAZ-FQEVSTJZSA-N 0 0 467.938 5.154 50 30 JKEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1c(CC)cccc1CC ZINC000013843977 555633023 /nfs/dbraw/zinc/63/30/23/555633023.db2.gz HDXZATTYOYBYNZ-UHFFFAOYSA-N 0 0 492.689 6.196 50 30 JKEARN N#CCSc1nc2c(sc(=S)n2-c2cccc(C(F)(F)F)c2)c(=O)n1-c1ccccc1 ZINC000020102167 555634659 /nfs/dbraw/zinc/63/46/59/555634659.db2.gz VJLZICLNNXJKLE-UHFFFAOYSA-N 0 0 476.530 5.602 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 ZINC000020103717 555635944 /nfs/dbraw/zinc/63/59/44/555635944.db2.gz QYOSUELKMUHQCM-UHFFFAOYSA-N 0 0 497.079 5.358 50 30 JKEARN COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1 ZINC000013879986 555638461 /nfs/dbraw/zinc/63/84/61/555638461.db2.gz XRNINCMWZVAKMZ-PNJMJVHGSA-N 0 0 477.561 5.037 50 30 JKEARN Cc1ccccc1C(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013880291 555638861 /nfs/dbraw/zinc/63/88/61/555638861.db2.gz XUSODRXTQMIXGH-UHFFFAOYSA-N 0 0 484.592 6.614 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc2ccccc2c1 ZINC000013880839 555639475 /nfs/dbraw/zinc/63/94/75/555639475.db2.gz GTUXWTZGWSIGSK-OEAKJJBVSA-N 0 0 492.431 7.446 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1O[C@H](C)CC ZINC000013881459 555640064 /nfs/dbraw/zinc/64/00/64/555640064.db2.gz AXCBTVDAAUWJGU-CQLSMYGBSA-N 0 0 493.398 6.056 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)s1 ZINC000013881933 555640188 /nfs/dbraw/zinc/64/01/88/555640188.db2.gz YYDCEOONTZBHIU-QHCPKHFHSA-N 0 0 474.047 6.143 50 30 JKEARN COc1ccc(-c2oc(/N=C/N(CC(C)C)CC(C)C)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000013894919 555642466 /nfs/dbraw/zinc/64/24/66/555642466.db2.gz DBXHNBLSUOEORI-UXHLAJHPSA-N 0 0 459.590 6.776 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2cc(C)cc(CC)c2)SC1=S ZINC000013896297 555643401 /nfs/dbraw/zinc/64/34/01/555643401.db2.gz NNVCVKJTUNTWEZ-JCMHNJIXSA-N 0 0 474.047 6.056 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3cccc(C)c3)c(OCC)c2)SC1=S ZINC000013897098 555644243 /nfs/dbraw/zinc/64/42/43/555644243.db2.gz IRUMGUVIXHEUQH-HAVVHWLPSA-N 0 0 469.628 5.629 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)cc1 ZINC000013898056 555644911 /nfs/dbraw/zinc/64/49/11/555644911.db2.gz JDUSBUBLJVUKFR-AOKXBXCXSA-N 0 0 488.053 6.198 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(F)cc1 ZINC000020110016 555645988 /nfs/dbraw/zinc/64/59/88/555645988.db2.gz CJADHLDESAHMAU-UHFFFAOYSA-N 0 0 495.978 6.158 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccccc2OC)SC1=S ZINC000013939922 555649961 /nfs/dbraw/zinc/64/99/61/555649961.db2.gz GPTVDZRFVQWJSW-UNOMPAQXSA-N 0 0 496.437 5.847 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCCOc2ccccc2OC)SC1=S ZINC000013940294 555650613 /nfs/dbraw/zinc/65/06/13/555650613.db2.gz WOKVVHORBSDPQZ-ZHZULCJRSA-N 0 0 461.992 5.194 50 30 JKEARN Cc1cc(C)c(OCC(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]2(O)C(C)(C)C)c(C)c1 ZINC000013941898 555652618 /nfs/dbraw/zinc/65/26/18/555652618.db2.gz SGXKMGIXNCMFPM-SFHVURJKSA-N 0 0 486.428 5.147 50 30 JKEARN CC1C/C(=C\c2ccc(F)c(Br)c2)C(=O)/C(=C/c2ccc(F)c(Br)c2)C1 ZINC000020115382 555653056 /nfs/dbraw/zinc/65/30/56/555653056.db2.gz DGENWINZKQMBKG-BVXMOGEKSA-N 0 0 482.162 6.956 50 30 JKEARN CCC1C/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)/C(=C/c2ccc(OC)c(OC)c2OC)C1 ZINC000020115560 555653241 /nfs/dbraw/zinc/65/32/41/555653241.db2.gz CTBHKQSSVCNBAF-YJKAXRSRSA-N 0 0 482.573 5.594 50 30 JKEARN CC1C/C(=C\c2cc(Br)cs2)C(=O)/C(=C/c2cc(Br)cs2)C1 ZINC000020115584 555653281 /nfs/dbraw/zinc/65/32/81/555653281.db2.gz HOZVNVUBDUJMOH-JLYPQOKGSA-N 0 0 458.240 6.801 50 30 JKEARN CC(C)N1C/C(=C\c2cc(Br)cs2)C(=O)/C(=C/c2cc(Br)cs2)C1 ZINC000020115586 555653289 /nfs/dbraw/zinc/65/32/89/555653289.db2.gz BDGSOAHMASDRQM-VMUJYBKFSA-N 0 0 487.282 6.095 50 30 JKEARN CCC(C)(C)C1C/C(=C\c2ccc(OC)cc2OC)C(=O)/C(=C/c2ccc(OC)cc2OC)C1 ZINC000020115485 555653324 /nfs/dbraw/zinc/65/33/24/555653324.db2.gz RQKNSRDXBVSNLD-JFMUQQRKSA-N 0 0 464.602 6.603 50 30 JKEARN COc1cccc(/C=C2\CC(c3ccccc3)C/C(=C\c3cccc(OC)c3OC)C2=O)c1OC ZINC000020115489 555653343 /nfs/dbraw/zinc/65/33/43/555653343.db2.gz VHAUQIRLJKDXRY-MUPYBJATSA-N 0 0 470.565 6.335 50 30 JKEARN C=CCNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccc(C(C)(C)C)cc2)c(OC)c1 ZINC000013943766 555654750 /nfs/dbraw/zinc/65/47/50/555654750.db2.gz SBSWCBORNKTPBZ-JVWAILMASA-N 0 0 476.042 5.088 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000020123892 555655403 /nfs/dbraw/zinc/65/54/03/555655403.db2.gz PUVLFWZMQFVAOW-XDHUDOTRSA-N 0 0 453.941 5.792 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000020123890 555655439 /nfs/dbraw/zinc/65/54/39/555655439.db2.gz PUVLFWZMQFVAOW-BXKMTCNYSA-N 0 0 453.941 5.792 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000020123894 555655441 /nfs/dbraw/zinc/65/54/41/555655441.db2.gz PUVLFWZMQFVAOW-MZNJEOGPSA-N 0 0 453.941 5.792 50 30 JKEARN CC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000013944093 555655639 /nfs/dbraw/zinc/65/56/39/555655639.db2.gz KSLRPAAVPFEONW-RTEBGVHSSA-N 0 0 460.397 5.010 50 30 JKEARN COc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1Cl ZINC000020132750 555657366 /nfs/dbraw/zinc/65/73/66/555657366.db2.gz RVBWUZXJOYTUIL-OEAKJJBVSA-N 0 0 468.962 5.143 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(F)cc4Cl)nn3[C@@H](c3ccc(F)cc3)C12 ZINC000020134168 555658438 /nfs/dbraw/zinc/65/84/38/555658438.db2.gz RHQVCIVWFRDSQD-FQEVSTJZSA-N 0 0 458.921 5.524 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3cccc(F)c3)nn21 ZINC000020135546 555660086 /nfs/dbraw/zinc/66/00/86/555660086.db2.gz FVJRKMSMJTXXQF-QFIPXVFZSA-N 0 0 450.539 5.130 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(C(F)F)cc(-c3ccccc3)c2C#N)c(OC(F)F)c1 ZINC000013960170 555663524 /nfs/dbraw/zinc/66/35/24/555663524.db2.gz LGGHJXPDMYWYSV-UHFFFAOYSA-N 0 0 475.467 6.199 50 30 JKEARN CC(=O)N(c1nc(CSc2nc(C)cc(C)c2C#N)cs1)c1c(C)cc(C)cc1Cl ZINC000010266930 555664690 /nfs/dbraw/zinc/66/46/90/555664690.db2.gz PYSCDTMBYPZIMK-UHFFFAOYSA-N 0 0 457.024 6.274 50 30 JKEARN COc1ccc(-c2c3c(N)c(C(=O)c4ccc(Br)cc4)sc3nc(N)c2C#N)cc1 ZINC000020149971 555665772 /nfs/dbraw/zinc/66/57/72/555665772.db2.gz KGVGLDZXVMYOLS-UHFFFAOYSA-N 0 0 479.359 5.001 50 30 JKEARN O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000014008693 555668955 /nfs/dbraw/zinc/66/89/55/555668955.db2.gz STDUUNUDMPREMM-GZTJUZNOSA-N 0 0 459.314 5.584 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1csc2c1CC[C@H](C)C2 ZINC000014055711 555675096 /nfs/dbraw/zinc/67/50/96/555675096.db2.gz PNUVNNYGAJZEDQ-AWEZNQCLSA-N 0 0 459.040 5.702 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nnc1-c1csc2ccccc21 ZINC000014058310 555675365 /nfs/dbraw/zinc/67/53/65/555675365.db2.gz XCWKNKMYQMNJRF-UHFFFAOYSA-N 0 0 462.644 6.201 50 30 JKEARN C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cccc(NC(=O)c2ccc(Br)o2)c1 ZINC000020159586 555676692 /nfs/dbraw/zinc/67/66/92/555676692.db2.gz AUPYXSHCRVWHIO-KBKYJPHKSA-N 0 0 493.333 5.283 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccccc1Cl ZINC000014068442 555677144 /nfs/dbraw/zinc/67/71/44/555677144.db2.gz JGXZQOGHCCVJTN-UHFFFAOYSA-N 0 0 453.782 5.822 50 30 JKEARN COc1ccc([C@H]2CCCCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)cc1 ZINC000014074906 555679522 /nfs/dbraw/zinc/67/95/22/555679522.db2.gz AKISWUGQRKCZJY-HHHXNRCGSA-N 0 0 488.607 5.728 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccccc1OC ZINC000014075504 555679743 /nfs/dbraw/zinc/67/97/43/555679743.db2.gz YVICMIILCWNQGW-CQSZACIVSA-N 0 0 458.381 5.266 50 30 JKEARN CC(=O)c1cc(C#N)c(SCC(=O)N(C)Cc2ccc(Cl)s2)nc1-c1ccccc1 ZINC000014076083 555680109 /nfs/dbraw/zinc/68/01/09/555680109.db2.gz WORVHZAMFGRVJB-UHFFFAOYSA-N 0 0 455.992 5.288 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c1-c1ccccc1Cl ZINC000020170716 555680363 /nfs/dbraw/zinc/68/03/63/555680363.db2.gz QXSWLIDAEIMWBK-UHFFFAOYSA-N 0 0 487.894 5.477 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000014088305 555684684 /nfs/dbraw/zinc/68/46/84/555684684.db2.gz JUDLWWDABBGHMS-UHFFFAOYSA-N 0 0 456.999 5.551 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000014088299 555684742 /nfs/dbraw/zinc/68/47/42/555684742.db2.gz CYFWBFLXYUZDLE-UHFFFAOYSA-N 0 0 483.808 5.734 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1cccnc1 ZINC000014110258 555690133 /nfs/dbraw/zinc/69/01/33/555690133.db2.gz QFPSOXSBXCDKCN-UHFFFAOYSA-N 0 0 468.995 5.034 50 30 JKEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N\NC(=S)Nc1cccc(C)c1)cn2CC ZINC000020183386 555690538 /nfs/dbraw/zinc/69/05/38/555690538.db2.gz KYJZHLUWQXWLAO-ONUIUJJFSA-N 0 0 499.706 5.101 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)nnc1-c1ccncc1 ZINC000014124248 555695879 /nfs/dbraw/zinc/69/58/79/555695879.db2.gz JCYUUWDPXIBBIK-JOCHJYFZSA-N 0 0 457.559 5.007 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2c(C)cc(C)cc2Cl)c1 ZINC000014138971 555705486 /nfs/dbraw/zinc/70/54/86/555705486.db2.gz UUFCBEDTVRUHTJ-UHFFFAOYSA-N 0 0 454.979 5.590 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C)ccc1Cl ZINC000014165111 555718013 /nfs/dbraw/zinc/71/80/13/555718013.db2.gz OQQCTBRTRHBQQQ-UHFFFAOYSA-N 0 0 475.397 5.935 50 30 JKEARN C=CCN(C(=O)CSc1nnc(C)n1C1CC1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000014180497 555723485 /nfs/dbraw/zinc/72/34/85/555723485.db2.gz MYOPSKYEWMHCME-UHFFFAOYSA-N 0 0 480.446 5.663 50 30 JKEARN CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000014180991 555723557 /nfs/dbraw/zinc/72/35/57/555723557.db2.gz FADLWVXIMIJGSD-UHFFFAOYSA-N 0 0 454.555 5.810 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000020235530 555728111 /nfs/dbraw/zinc/72/81/11/555728111.db2.gz PZNRPQPRYKVIOC-MZNJEOGPSA-N 0 0 485.502 5.639 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000020235534 555728119 /nfs/dbraw/zinc/72/81/19/555728119.db2.gz PZNRPQPRYKVIOC-OSPHWJPCSA-N 0 0 485.502 5.639 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1 ZINC000014200044 555731669 /nfs/dbraw/zinc/73/16/69/555731669.db2.gz AATNFXBMKXXQGJ-UHFFFAOYSA-N 0 0 485.565 5.583 50 30 JKEARN COc1ccc(/C(O)=N/c2c(=O)oc3ccccc3c2NCc2ccccc2)cc1Br ZINC000020258417 555744050 /nfs/dbraw/zinc/74/40/50/555744050.db2.gz HUZYLBZTZXQEDT-UHFFFAOYSA-N 0 0 479.330 5.813 50 30 JKEARN CCCCOc1ccc(C=CC2=CC(=O)[C@H](C(C)=O)[C@H](c3ccc(OCCCC)cc3)C2)cc1 ZINC000020262977 555745015 /nfs/dbraw/zinc/74/50/15/555745015.db2.gz NJMKHCILAGUBSE-WOIVXDLWSA-N 0 0 460.614 6.946 50 30 JKEARN Cc1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1-c1ccc(Cl)cc1Cl ZINC000020293986 555762545 /nfs/dbraw/zinc/76/25/45/555762545.db2.gz YVKXZDULWHNENT-UHFFFAOYSA-N 0 0 459.442 7.447 50 30 JKEARN Cc1cc(C)cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1 ZINC000020345342 555779276 /nfs/dbraw/zinc/77/92/76/555779276.db2.gz IDQKPQQYXWTSHI-MUUNZHRXSA-N 0 0 469.585 6.152 50 30 JKEARN C=CCn1c(COc2cc(C)cc(C)c2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1 ZINC000020345452 555779334 /nfs/dbraw/zinc/77/93/34/555779334.db2.gz NBYMMXMXIZOIAE-UHFFFAOYSA-N 0 0 492.626 5.804 50 30 JKEARN COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CSc1nc(C)cc(C(F)F)n1 ZINC000020353469 555781200 /nfs/dbraw/zinc/78/12/00/555781200.db2.gz NTJFOHDCKCRWIE-BRJLIKDPSA-N 0 0 479.622 5.154 50 30 JKEARN Cc1cc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n2c3ccccc3nc2c1C#N ZINC000014357463 555797017 /nfs/dbraw/zinc/79/70/17/555797017.db2.gz PRQIFGGTOUBUPO-AWYKWWOESA-N 0 0 458.631 5.481 50 30 JKEARN Cc1cc(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)n2c3ccccc3nc2c1C#N ZINC000014357461 555797024 /nfs/dbraw/zinc/79/70/24/555797024.db2.gz PRQIFGGTOUBUPO-IHAPDJFTSA-N 0 0 458.631 5.481 50 30 JKEARN Cc1cc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c(C)n1-c1ccc(F)cc1 ZINC000014359561 555798435 /nfs/dbraw/zinc/79/84/35/555798435.db2.gz KAROHJZONDHZDR-UHFFFAOYSA-N 0 0 468.557 6.189 50 30 JKEARN COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCc1cccc(C(F)(F)F)c1 ZINC000014360052 555798756 /nfs/dbraw/zinc/79/87/56/555798756.db2.gz RDRJCAFKTCCZPN-VZUCSPMQSA-N 0 0 491.303 6.952 50 30 JKEARN N#Cc1c2nc3ccccc3n2c(-c2cccc(F)c2)cc1/C=C/c1ccccc1OC(F)F ZINC000014361461 555799715 /nfs/dbraw/zinc/79/97/15/555799715.db2.gz SGJJLEISVXTBTP-OUKQBFOZSA-N 0 0 455.439 6.937 50 30 JKEARN Cn1c(-c2cccc(C(F)(F)F)c2)ccc1-c1c(C#N)c2sc3ccccc3n2c(=O)c1C#N ZINC000011690324 555800038 /nfs/dbraw/zinc/80/00/38/555800038.db2.gz NFUBPVBJEKAVJO-UHFFFAOYSA-N 0 0 474.467 5.949 50 30 JKEARN CC(C)c1ccc2oc(=O)cc(CSc3nc4c(c(C(F)(F)F)c3C#N)CCCC4)c2c1 ZINC000011865307 555839953 /nfs/dbraw/zinc/83/99/53/555839953.db2.gz HRIJIYFUQJBWAF-UHFFFAOYSA-N 0 0 458.505 6.373 50 30 JKEARN N#Cc1c(N)nc2c(c1-c1cc(Br)ccc1OCc1ccc(Cl)cc1)CCCC2 ZINC000020602295 555843164 /nfs/dbraw/zinc/84/31/64/555843164.db2.gz YBYYNRKDYSVFOE-UHFFFAOYSA-N 0 0 468.782 6.076 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000021946900 555857495 /nfs/dbraw/zinc/85/74/95/555857495.db2.gz IUNQXVQUJSHZRD-GVAUOCQISA-N 0 0 453.904 5.763 50 30 JKEARN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(=O)c2cccs2)[C@H]1c1ccccc1C(F)(F)F ZINC000022001812 555860955 /nfs/dbraw/zinc/86/09/55/555860955.db2.gz AHAUWSBFHACHJO-AOHZBQACSA-N 0 0 475.495 6.177 50 30 JKEARN CCOC(=O)CSc1nc(-c2ccc(OCc3ccc(F)cc3)cc2)cc(C(F)(F)F)c1C#N ZINC000015228450 555888144 /nfs/dbraw/zinc/88/81/44/555888144.db2.gz NBUCAXGEUJOMFR-UHFFFAOYSA-N 0 0 490.478 6.012 50 30 JKEARN N#Cc1cccc(N(CC(=O)Nc2ccccc2-c2ccccc2)S(=O)(=O)c2ccccc2)c1 ZINC000015398371 555903843 /nfs/dbraw/zinc/90/38/43/555903843.db2.gz YBXWFCXSOORWKT-UHFFFAOYSA-N 0 0 467.550 5.059 50 30 JKEARN Cc1nc(CSc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cs1 ZINC000022418457 555930312 /nfs/dbraw/zinc/93/03/12/555930312.db2.gz CDYPVXPTPWRYFN-CYBMUJFWSA-N 0 0 471.991 5.453 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000012273708 555947537 /nfs/dbraw/zinc/94/75/37/555947537.db2.gz ZWFHMIFWTRVEQY-JYFHCDHNSA-N 0 0 457.486 5.411 50 30 JKEARN N#Cc1c2c(c3c(c1NC(=O)CSc1nnc(-c4cccs4)o1)CCCC3)CCCC2 ZINC000012375004 555961789 /nfs/dbraw/zinc/96/17/89/555961789.db2.gz QEUXNMJBOZHFPU-UHFFFAOYSA-N 0 0 450.589 5.158 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C1CCCC3=O)CCCCCC2 ZINC000012428490 555979920 /nfs/dbraw/zinc/97/99/20/555979920.db2.gz XQPYNKWVTNMMDE-SFHVURJKSA-N 0 0 499.463 7.113 50 30 JKEARN Fc1cccc(Cl)c1-c1nnc2ccc(N=NCc3c[nH]c4ccc(Br)cc34)nn21 ZINC000012428417 555979955 /nfs/dbraw/zinc/97/99/55/555979955.db2.gz LPXCWWVMGMGKOM-KIBLKLHPSA-N 0 0 484.720 5.274 50 30 JKEARN Cc1cc(C)c(/N=C2/[C@@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000022937258 555990080 /nfs/dbraw/zinc/99/00/80/555990080.db2.gz POIGQLJDDMEEDU-NSSHJNEVSA-N 0 0 493.095 5.909 50 30 JKEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)nc1C ZINC000022972936 555994477 /nfs/dbraw/zinc/99/44/77/555994477.db2.gz KFGAWAFEMRUJGF-UHFFFAOYSA-N 0 0 499.691 5.356 50 30 JKEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 ZINC000012526503 555995018 /nfs/dbraw/zinc/99/50/18/555995018.db2.gz WCVNFEBGKQLNEM-UHFFFAOYSA-N 0 0 494.617 5.354 50 30 JKEARN COc1ccc(Cl)cc1-c1nnc(S[C@@H](C)C#N)n1-c1ccc(Oc2ccccc2)cc1 ZINC000012529037 555998209 /nfs/dbraw/zinc/99/82/09/555998209.db2.gz DJTFOIVENANTMB-INIZCTEOSA-N 0 0 462.962 6.393 50 30 JKEARN CCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(OCCC)c1 ZINC000012540883 556014644 /nfs/dbraw/zinc/01/46/44/556014644.db2.gz FJFIGQDGILTOFG-FOWTUZBSSA-N 0 0 485.646 5.725 50 30 JKEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccc(F)cc1 ZINC000012541301 556015238 /nfs/dbraw/zinc/01/52/38/556015238.db2.gz FXRNKQRKXWRQNW-MHZLTWQESA-N 0 0 496.542 5.694 50 30 JKEARN N#Cc1c(NC(=O)c2ccccc2Oc2ccccc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000023153757 556024538 /nfs/dbraw/zinc/02/45/38/556024538.db2.gz DPUNDTGOSJOZNO-UHFFFAOYSA-N 0 0 465.578 6.223 50 30 JKEARN Cc1c2c(ccc1Cl)C(=NNc1ccc(C(=O)N[C@H](C)CCc3ccccc3)cc1)C(=O)N2 ZINC000023331138 556042752 /nfs/dbraw/zinc/04/27/52/556042752.db2.gz IEDZRMDCSGHIAB-MRXNPFEDSA-N 0 0 460.965 5.168 50 30 JKEARN Cc1cccc(CO[C@@H](CN2CCN(C(=O)c3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335333 556044508 /nfs/dbraw/zinc/04/45/08/556044508.db2.gz POGVTYMQYLSIST-MHZLTWQESA-N 0 0 474.004 5.236 50 30 JKEARN Cc1cccc(CO[C@H](CN2CCN(C(=O)c3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335334 556044520 /nfs/dbraw/zinc/04/45/20/556044520.db2.gz POGVTYMQYLSIST-HHHXNRCGSA-N 0 0 474.004 5.236 50 30 JKEARN Cc1cccc(CO[C@@H](CN2CCN(C(=O)Nc3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023336032 556045741 /nfs/dbraw/zinc/04/57/41/556045741.db2.gz IQSFJJHZIPNUNL-MHZLTWQESA-N 0 0 489.019 5.628 50 30 JKEARN Cc1cccc(CO[C@H](CN2CCN(C(=O)Nc3cccc(C#N)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023336033 556045815 /nfs/dbraw/zinc/04/58/15/556045815.db2.gz IQSFJJHZIPNUNL-HHHXNRCGSA-N 0 0 489.019 5.628 50 30 JKEARN C=CCc1ccc(OC[C@@H](O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c(OC)c1 ZINC000012558233 556047085 /nfs/dbraw/zinc/04/70/85/556047085.db2.gz JXCDDUHIFGEVQR-OAQYLSRUSA-N 0 0 477.586 5.105 50 30 JKEARN N#CNC1=N[C@@H](c2ccc(OC(F)F)cc2)C2=C(N1)C(=Cc1ccc(OC(F)F)cc1)CCC2 ZINC000012558593 556048252 /nfs/dbraw/zinc/04/82/52/556048252.db2.gz IQVFOKXIRKXWTA-GRFAERAESA-N 0 0 472.442 5.482 50 30 JKEARN CN1CCN(c2nc3ccccc3nc2Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1 ZINC000012560098 556051717 /nfs/dbraw/zinc/05/17/17/556051717.db2.gz RCCQRWZZNGUOAQ-UHFFFAOYSA-N 0 0 486.579 5.924 50 30 JKEARN CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023431897 556056247 /nfs/dbraw/zinc/05/62/47/556056247.db2.gz FNXCNSGCGIJUPI-KUXIJUKQSA-N 0 0 488.653 6.030 50 30 JKEARN COC(=O)c1ccc([C@@H]2c3c(C)nn(-c4nc5ccccc5s4)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012563197 556058054 /nfs/dbraw/zinc/05/80/54/556058054.db2.gz XAQTXNIIFDVZSY-HSZRJFAPSA-N 0 0 498.608 5.778 50 30 JKEARN CSC(=Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)NS(=O)(=O)c1cccs1 ZINC000012564317 556060063 /nfs/dbraw/zinc/06/00/63/556060063.db2.gz AOSATAJZKQEGGY-UHFFFAOYSA-N 0 0 459.643 5.853 50 30 JKEARN Cc1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000012564535 556060609 /nfs/dbraw/zinc/06/06/09/556060609.db2.gz CUJMLZAITJHQNC-MUUNZHRXSA-N 0 0 479.555 6.463 50 30 JKEARN Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012564538 556060628 /nfs/dbraw/zinc/06/06/28/556060628.db2.gz YBWVCAOJMRBAIE-QHCPKHFHSA-N 0 0 499.964 7.362 50 30 JKEARN COc1ccc(NC(=NC(=O)N2c3ccccc3Sc3ccccc32)Nc2nc(C)cc(C)n2)cc1 ZINC000012564560 556060642 /nfs/dbraw/zinc/06/06/42/556060642.db2.gz WWZKHYLWBRHKJB-UHFFFAOYSA-N 0 0 496.596 6.405 50 30 JKEARN O=C(NCc1cccc(C(F)(F)F)c1F)c1sc2cc(C(F)(F)F)ccc2c1Cl ZINC000023443494 556061476 /nfs/dbraw/zinc/06/14/76/556061476.db2.gz FTQNMYLFHUBDQC-UHFFFAOYSA-N 0 0 455.782 6.661 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2sc(C)c(C)c2c1=O ZINC000012565155 556061791 /nfs/dbraw/zinc/06/17/91/556061791.db2.gz MCXZPYPHQXZNBV-XMMPIXPASA-N 0 0 474.651 6.594 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)C34C[C@@H]5C[C@H](C3)CC(c3ccccc3)(C5)C4)sc2C1 ZINC000012565374 556062378 /nfs/dbraw/zinc/06/23/78/556062378.db2.gz UFIBGCAVTYTTBI-XQCFTWKESA-N 0 0 488.653 5.764 50 30 JKEARN O=P(C(=Nc1ccc(Cl)cc1)N1CCCCCC1)(N1CCCCCC1)N1CCCCCC1 ZINC000015906518 556063665 /nfs/dbraw/zinc/06/36/65/556063665.db2.gz GBWMSSQQIXQUMG-UHFFFAOYSA-N 0 0 479.049 7.149 50 30 JKEARN CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023448015 556063774 /nfs/dbraw/zinc/06/37/74/556063774.db2.gz DSOCBQDANONYPW-HHHXNRCGSA-N 0 0 458.583 5.446 50 30 JKEARN Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccccc3Sc3ccccc3C#N)c2n1 ZINC000012566524 556064380 /nfs/dbraw/zinc/06/43/80/556064380.db2.gz UVMLVGCGOAGEJD-UHFFFAOYSA-N 0 0 465.361 7.092 50 30 JKEARN CCOC(=O)C1CCN(C(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)CC1 ZINC000023450124 556065051 /nfs/dbraw/zinc/06/50/51/556065051.db2.gz UCHVHMWJNZBKMZ-UHFFFAOYSA-N 0 0 497.639 5.562 50 30 JKEARN CCOC(=O)c1c(NC(=O)COCc2ccccc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023451061 556065654 /nfs/dbraw/zinc/06/56/54/556065654.db2.gz CQNBGMHZBYYGBL-MHZLTWQESA-N 0 0 474.582 5.030 50 30 JKEARN COc1cc([C@H]2c3c(ccc4ccccc43)NC3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1 ZINC000012566956 556065650 /nfs/dbraw/zinc/06/56/50/556065650.db2.gz SDKYPDKUFNEPFI-LJAQVGFWSA-N 0 0 479.551 7.131 50 30 JKEARN CC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)n(-c2cccc(F)c2)n1 ZINC000023451490 556066026 /nfs/dbraw/zinc/06/60/26/556066026.db2.gz RUTDDKCKBVCJBK-UHFFFAOYSA-N 0 0 473.392 6.599 50 30 JKEARN O=C(c1ccc(F)cc1C(F)(F)F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000023452214 556066241 /nfs/dbraw/zinc/06/62/41/556066241.db2.gz ZBZQMMRNNSTYJL-UHFFFAOYSA-N 0 0 498.402 5.283 50 30 JKEARN CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023455346 556068404 /nfs/dbraw/zinc/06/84/04/556068404.db2.gz XDSGKQUHCXTEGV-XRHLQHRESA-N 0 0 474.582 5.281 50 30 JKEARN CCCCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3Cl)NC2=O)cc1OCC ZINC000015932031 556070751 /nfs/dbraw/zinc/07/07/51/556070751.db2.gz RNUHGUWZRYBLKH-ODLFYWEKSA-N 0 0 499.847 7.116 50 30 JKEARN C[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(C#N)c2)n3C2CCCC2)C1 ZINC000023459583 556071376 /nfs/dbraw/zinc/07/13/76/556071376.db2.gz UVZQWRGQEMOWEN-IBGZPJMESA-N 0 0 494.686 5.736 50 30 JKEARN N#Cc1cccnc1N1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c32)CC1 ZINC000012569432 556072108 /nfs/dbraw/zinc/07/21/08/556072108.db2.gz FLXWLRHWYOWKSP-UHFFFAOYSA-N 0 0 475.581 5.014 50 30 JKEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1 ZINC000012579854 556078460 /nfs/dbraw/zinc/07/84/60/556078460.db2.gz AQEFBMVFUWQQGA-UHFFFAOYSA-N 0 0 498.048 6.539 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nc2c(c1-c1ccco1)CCCC2 ZINC000012650270 556098063 /nfs/dbraw/zinc/09/80/63/556098063.db2.gz WOSIJKDTCIRISW-UHFFFAOYSA-N 0 0 481.577 6.615 50 30 JKEARN Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccccc2Sc2ccccc2C#N)c2ccccc2)c1 ZINC000012650214 556098080 /nfs/dbraw/zinc/09/80/80/556098080.db2.gz GHWGPMXDCDDGKG-MUUNZHRXSA-N 0 0 492.600 6.863 50 30 JKEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccc(Oc3ccc(Cl)cc3)c2)NC(=O)N1 ZINC000012656477 556099356 /nfs/dbraw/zinc/09/93/56/556099356.db2.gz DQPUXHARTGJLLX-JOCHJYFZSA-N 0 0 453.325 6.297 50 30 JKEARN O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@@]1(O)O[C@H]2c1ccccc1 ZINC000012657147 556099407 /nfs/dbraw/zinc/09/94/07/556099407.db2.gz XZZPIAIYKCQMDS-YZXFNFELSA-N 0 0 468.637 7.186 50 30 biogenic JKEARN N#Cc1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000012659677 556100413 /nfs/dbraw/zinc/10/04/13/556100413.db2.gz CMMXKBSIHHOYTR-UHFFFAOYSA-N 0 0 469.944 6.161 50 30 JKEARN CC(C)[C@@H](C(=O)Oc1ccccc1C(=O)c1cc(C#N)c(=O)n(C(C)C)c1)c1ccc(Cl)cc1 ZINC000015982137 556100468 /nfs/dbraw/zinc/10/04/68/556100468.db2.gz MCBCENDAMYSQIS-XMMPIXPASA-N 0 0 476.960 5.530 50 30 JKEARN Cc1cc(Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)n2c3ccccc3nc2c1C#N ZINC000012660852 556101122 /nfs/dbraw/zinc/10/11/22/556101122.db2.gz UTTHBANOXUAEMW-UHFFFAOYSA-N 0 0 493.983 6.115 50 30 JKEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000023968185 556108237 /nfs/dbraw/zinc/10/82/37/556108237.db2.gz DFLVKYUQHGNZPB-UHFFFAOYSA-N 0 0 495.674 5.548 50 30 JKEARN CCCC[C@H](CC)Cn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1ccc(Cl)cc1Cl ZINC000012760699 556109305 /nfs/dbraw/zinc/10/93/05/556109305.db2.gz XTROFSIFFYAALQ-INIZCTEOSA-N 0 0 494.426 7.232 50 30 JKEARN C=CCN(C(=O)CSc1nnc(CCC)[nH]1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000012773748 556110522 /nfs/dbraw/zinc/11/05/22/556110522.db2.gz LDCSUIGADJYYMB-UHFFFAOYSA-N 0 0 468.435 5.499 50 30 JKEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1csc(-c2ccc(Cl)cc2)n1 ZINC000023983775 556111849 /nfs/dbraw/zinc/11/18/49/556111849.db2.gz FXCKKCJLMRUZCY-UHFFFAOYSA-N 0 0 485.034 6.121 50 30 JKEARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#Cc3cccs3)c2)c1 ZINC000012781413 556111911 /nfs/dbraw/zinc/11/19/11/556111911.db2.gz FJJPVUIIVIIOCE-UHFFFAOYSA-N 0 0 473.019 5.084 50 30 JKEARN N#Cc1c(-c2ccc(Br)cc2)c[nH]c1Sc1ccccc1C(=O)NCc1ccco1 ZINC000012788637 556112930 /nfs/dbraw/zinc/11/29/30/556112930.db2.gz QZPGTJDVLYEELB-UHFFFAOYSA-N 0 0 478.371 5.990 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccn(-c3ccccc3)n2)c1 ZINC000012789629 556113240 /nfs/dbraw/zinc/11/32/40/556113240.db2.gz YRDVVFBZHNOENO-UHFFFAOYSA-N 0 0 492.988 5.159 50 30 JKEARN C=CCN(C(=O)c1ccc(Cl)c(Cl)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012795326 556113619 /nfs/dbraw/zinc/11/36/19/556113619.db2.gz JQKIAENUIAUZCA-UHFFFAOYSA-N 0 0 467.399 5.353 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nc2sc(-c3ccccc3)c(C)c2c1=O ZINC000012801983 556114282 /nfs/dbraw/zinc/11/42/82/556114282.db2.gz NYUCGNWNXZAJKA-SFHVURJKSA-N 0 0 492.670 5.443 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(NC(=O)C(C)(C)C)cc2)nnc1C1CCCCC1 ZINC000012800446 556114286 /nfs/dbraw/zinc/11/42/86/556114286.db2.gz LUURDGHJOCWVDP-QGZVFWFLSA-N 0 0 454.640 5.860 50 30 JKEARN C=CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000012803705 556114548 /nfs/dbraw/zinc/11/45/48/556114548.db2.gz WHMWMEBSKXUFCS-UHFFFAOYSA-N 0 0 467.399 5.353 50 30 JKEARN CCCN(Cc1ccc(C)cc1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000012815830 556115208 /nfs/dbraw/zinc/11/52/08/556115208.db2.gz LSUBOQHAGTURMD-UHFFFAOYSA-N 0 0 482.609 5.097 50 30 JKEARN CC(C)O/N=C/C(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl ZINC000012856396 556117759 /nfs/dbraw/zinc/11/77/59/556117759.db2.gz ZZVRMIOJQWPUQU-PGGKNCGUSA-N 0 0 477.175 5.904 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000016034186 556118239 /nfs/dbraw/zinc/11/82/39/556118239.db2.gz FLHUCTGDLCYWHY-ISJGIBHGSA-N 0 0 480.365 5.733 50 30 JKEARN C[C@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CCCC5)c(N)c3c(C(F)(F)F)c2C1 ZINC000012857710 556118294 /nfs/dbraw/zinc/11/82/94/556118294.db2.gz QBFHWZUOCKTSTO-JTQLQIEISA-N 0 0 490.576 6.086 50 30 JKEARN CCOc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000012861956 556119740 /nfs/dbraw/zinc/11/97/40/556119740.db2.gz CAGWOFAAKYYACF-HHHXNRCGSA-N 0 0 457.530 5.297 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3c4ccccc4ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000016037359 556119969 /nfs/dbraw/zinc/11/99/69/556119969.db2.gz VHHUAHNLOIAENO-ZGIBFIJWSA-N 0 0 451.529 6.124 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000012875344 556121845 /nfs/dbraw/zinc/12/18/45/556121845.db2.gz LDSFBMPNLCLVMM-MCYYTHSSSA-N 0 0 483.737 7.647 50 30 biogenic JKEARN C[C@H](Sc1nnc(Cc2cccc3ccccc32)n1C1CCCCC1)C(=O)Nc1cccc(C#N)c1 ZINC000016043963 556123811 /nfs/dbraw/zinc/12/38/11/556123811.db2.gz HVOVLWNJDTYYJZ-FQEVSTJZSA-N 0 0 495.652 6.518 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016247495 556130833 /nfs/dbraw/zinc/13/08/33/556130833.db2.gz OAJOKWKJRMSCEZ-QFIPXVFZSA-N 0 0 451.906 5.500 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000016671644 556150034 /nfs/dbraw/zinc/15/00/34/556150034.db2.gz ZRIRDVSTHQGPEG-URGXXBAYSA-N 0 0 474.582 6.138 50 30 JKEARN COc1cc(-c2nnc(S[C@@H](C#N)Cc3ccccc3)n2-c2ccccc2F)cc(OC)c1OC ZINC000024755343 556150230 /nfs/dbraw/zinc/15/02/30/556150230.db2.gz UOYIQRUYXBTXDY-LJQANCHMSA-N 0 0 490.560 5.326 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000016750468 556156808 /nfs/dbraw/zinc/15/68/08/556156808.db2.gz APRXQKDSQFNQJP-XRHLQHRESA-N 0 0 476.532 5.337 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000012951681 556160455 /nfs/dbraw/zinc/16/04/55/556160455.db2.gz ICSWZTZNFSNFLQ-YAJIUUFBSA-N 0 0 484.335 6.096 50 30 JKEARN Cc1ccc(C(=O)O/N=C(\c2ccc(Br)cc2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012954453 556161026 /nfs/dbraw/zinc/16/10/26/556161026.db2.gz AOMRXCRQHNMSFF-QNAGCXKLSA-N 0 0 468.778 6.776 50 30 JKEARN Cc1ccc(C(=O)O/N=C(\c2ccc(Br)cc2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012954448 556161059 /nfs/dbraw/zinc/16/10/59/556161059.db2.gz AOMRXCRQHNMSFF-MEGUJVMUSA-N 0 0 468.778 6.776 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000016805686 556161575 /nfs/dbraw/zinc/16/15/75/556161575.db2.gz DPAQOVMQXXUAHN-JOCHJYFZSA-N 0 0 466.896 5.051 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(CC)cc2)cc1Cl ZINC000016805662 556161623 /nfs/dbraw/zinc/16/16/23/556161623.db2.gz OAUBBYYTFURIBT-XMMPIXPASA-N 0 0 486.008 5.695 50 30 JKEARN Cc1cccc(C(=O)Nc2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccccc2)c1 ZINC000012955391 556161629 /nfs/dbraw/zinc/16/16/29/556161629.db2.gz RSVPDMFIAOTDMT-UHFFFAOYSA-N 0 0 467.572 7.303 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/OCc2c(Cl)cccc2Cl)ccc1SCc1ccc(Cl)cc1 ZINC000012956132 556161663 /nfs/dbraw/zinc/16/16/63/556161663.db2.gz CVAYKWKIEAPITP-OPEKNORGSA-N 0 0 481.788 7.398 50 30 JKEARN COC(=O)c1ccccc1Sc1c(/C=N/OCc2cccc(F)c2)c(-c2ccccc2)nn1C ZINC000012955732 556161673 /nfs/dbraw/zinc/16/16/73/556161673.db2.gz RVXFAMNAGNCNNT-LQKURTRISA-N 0 0 475.545 5.715 50 30 JKEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C ZINC000016805803 556162051 /nfs/dbraw/zinc/16/20/51/556162051.db2.gz RNURFNQYJDZFKV-NDEPHWFRSA-N 0 0 499.607 5.941 50 30 JKEARN FC(F)(F)c1cnc(N=NC(c2ccccc2)c2ncc(C(F)(F)F)cc2Cl)c(Cl)c1 ZINC000012959331 556162592 /nfs/dbraw/zinc/16/25/92/556162592.db2.gz WCDNNIUIJWDEKG-FJEPWZHXSA-N 0 0 479.211 6.686 50 30 JKEARN Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)cc1Cl ZINC000012960551 556162950 /nfs/dbraw/zinc/16/29/50/556162950.db2.gz GYHALSBDBMJGAQ-JVCXMKTPSA-N 0 0 461.392 7.708 50 30 JKEARN CCCOc1ccc2ccccc2c1CN(C)C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000012974627 556166654 /nfs/dbraw/zinc/16/66/54/556166654.db2.gz YPNZURMOUPHAET-UHFFFAOYSA-N 0 0 498.583 5.623 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N(CC)c2ccccc2)ccc1Cl ZINC000024981756 556168270 /nfs/dbraw/zinc/16/82/70/556168270.db2.gz XZJNQBDUSHNUGZ-UHFFFAOYSA-N 0 0 489.424 6.041 50 30 JKEARN C=CCn1c(SCCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccc(F)cc1 ZINC000024980765 556168398 /nfs/dbraw/zinc/16/83/98/556168398.db2.gz JQQVFXCRWKRGOY-UHFFFAOYSA-N 0 0 451.354 5.698 50 30 JKEARN C=C(C)CSc1nnc2c3c(nc(SCc4ccccc4)n12)-c1ccccc1CC3(C)C ZINC000016850839 556170321 /nfs/dbraw/zinc/17/03/21/556170321.db2.gz XKJKSVPWACWAEH-UHFFFAOYSA-N 0 0 458.656 6.586 50 30 JKEARN CCn1c(SCC(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)nnc1-c1cccs1 ZINC000012980799 556173979 /nfs/dbraw/zinc/17/39/79/556173979.db2.gz BOHFAMVYTVJVTB-UHFFFAOYSA-N 0 0 488.638 5.562 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCc3ccccc3F)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025143976 556182862 /nfs/dbraw/zinc/18/28/62/556182862.db2.gz YZDWEPIBGYKXRJ-UHFFFAOYSA-N 0 0 465.572 6.215 50 30 JKEARN C=C(C)Cn1c(SCc2nc3c(c(=O)[nH]2)C2(CCCC2)Cc2ccccc2-3)nc2ccccc2c1=O ZINC000016945387 556182925 /nfs/dbraw/zinc/18/29/25/556182925.db2.gz OPRKSXAUVDDUDT-UHFFFAOYSA-N 0 0 496.636 5.383 50 30 JKEARN Cc1ccc(NC(=O)c2[nH]cnc2N=C2SC[C@@](O)(c3ccc(C)cc3)N2c2ccccc2)cc1 ZINC000016949341 556183515 /nfs/dbraw/zinc/18/35/15/556183515.db2.gz QFJVLIHAWHLXHA-LQEZPDACSA-N 0 0 483.597 5.365 50 30 JKEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)cc1 ZINC000016953606 556184424 /nfs/dbraw/zinc/18/44/24/556184424.db2.gz SVBKFBLRVPIOEC-FQEVSTJZSA-N 0 0 479.989 5.701 50 30 JKEARN CCOC(=O)c1ccc2c(c1)nc(SCc1cccc(C#N)c1)n2CCc1ccc(OC)cc1 ZINC000025146070 556184650 /nfs/dbraw/zinc/18/46/50/556184650.db2.gz RIHMHWXFHWYYDO-UHFFFAOYSA-N 0 0 471.582 5.628 50 30 JKEARN CC[C@@H](NC(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1)c1ccccc1 ZINC000025146779 556185245 /nfs/dbraw/zinc/18/52/45/556185245.db2.gz SEJUJMIPJUAGSJ-SSEXGKCCSA-N 0 0 475.636 7.027 50 30 JKEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)n(-c2cccc(C)c2)n1 ZINC000025147179 556185927 /nfs/dbraw/zinc/18/59/27/556185927.db2.gz DIHGRDJNHFVMPM-UHFFFAOYSA-N 0 0 450.498 5.148 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C#N)c2)c1-c1cc(C)cc(C)c1 ZINC000025147504 556186169 /nfs/dbraw/zinc/18/61/69/556186169.db2.gz ONEQGWDBLKNWBC-UHFFFAOYSA-N 0 0 451.570 6.686 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCCc3cccc(Cl)c3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025147525 556186224 /nfs/dbraw/zinc/18/62/24/556186224.db2.gz XILCZTMSVBRCJK-UHFFFAOYSA-N 0 0 496.054 6.772 50 30 JKEARN C=C(C)CN(CC)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1 ZINC000025148918 556188393 /nfs/dbraw/zinc/18/83/93/556188393.db2.gz WPVHOMHXSNMZDC-UHFFFAOYSA-N 0 0 467.569 5.907 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C(F)(F)F)c2)c1-c1ccc(C#N)cc1 ZINC000025155502 556196429 /nfs/dbraw/zinc/19/64/29/556196429.db2.gz SCOJPVHEGSAIGU-UHFFFAOYSA-N 0 0 491.513 7.088 50 30 JKEARN CN(CCC#N)Cn1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(F)c(Cl)c2)c1=S ZINC000025156911 556197290 /nfs/dbraw/zinc/19/72/90/556197290.db2.gz QZPHLRFIGANBIU-UHFFFAOYSA-N 0 0 470.788 5.973 50 30 JKEARN COc1cc2c(cc1OC)[C@H](CC#N)N(C(=O)c1sc3ccc4ccccc4c3c1Cl)CC2 ZINC000025159402 556198801 /nfs/dbraw/zinc/19/88/01/556198801.db2.gz OLRHHFFJLURMJQ-IBGZPJMESA-N 0 0 476.985 6.378 50 30 JKEARN Cc1ccc(N2C(=O)Cc3c2nc2c4c(nc(N5CCCCC5)c(C#N)c34)NC3(CCCCC3)N2)cc1 ZINC000025265839 556206865 /nfs/dbraw/zinc/20/68/65/556206865.db2.gz PKHFEPMVGLPWBV-UHFFFAOYSA-N 0 0 493.615 5.519 50 30 JKEARN Cc1sc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)nc1-c1ccc(Br)cc1 ZINC000025282570 556207323 /nfs/dbraw/zinc/20/73/23/556207323.db2.gz INQDSTMJJKRIHJ-UHFFFAOYSA-N 0 0 482.407 5.003 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc(O)c1 ZINC000017027905 556207332 /nfs/dbraw/zinc/20/73/32/556207332.db2.gz QGZZKBUJOAYAGB-MUUNZHRXSA-N 0 0 452.554 5.778 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccco1 ZINC000017028084 556207399 /nfs/dbraw/zinc/20/73/99/556207399.db2.gz QLULLKBXOCBXAT-URAOTHONSA-N 0 0 484.596 6.769 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccc([N+](=O)[O-])cc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017041227 556208099 /nfs/dbraw/zinc/20/80/99/556208099.db2.gz GAIDHNANKMHJOQ-FQEVSTJZSA-N 0 0 474.542 5.256 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000017041219 556208115 /nfs/dbraw/zinc/20/81/15/556208115.db2.gz WPPMFLDMCOCNRM-OAQYLSRUSA-N 0 0 475.589 6.123 50 30 JKEARN Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN(CCC#N)CCC#N)c2=S)cc1Cl ZINC000025314923 556208264 /nfs/dbraw/zinc/20/82/64/556208264.db2.gz IXTUJERNFWUHFM-UHFFFAOYSA-N 0 0 471.417 5.772 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000017041762 556208402 /nfs/dbraw/zinc/20/84/02/556208402.db2.gz PIABEIUZOKXXHA-NRFANRHFSA-N 0 0 461.587 5.473 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000017041775 556208454 /nfs/dbraw/zinc/20/84/54/556208454.db2.gz YUXGWEMJKWYGDD-HXUWFJFHSA-N 0 0 463.628 5.633 50 30 JKEARN COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1 ZINC000017042814 556209353 /nfs/dbraw/zinc/20/93/53/556209353.db2.gz OGGULRBMDLMXKJ-GDLZYMKVSA-N 0 0 466.581 6.081 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2nccs2)ccc1Cl ZINC000013017827 556210019 /nfs/dbraw/zinc/21/00/19/556210019.db2.gz JCAGAMXIBUYBER-UHFFFAOYSA-N 0 0 468.387 5.084 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1cccs1 ZINC000017044210 556210422 /nfs/dbraw/zinc/21/04/22/556210422.db2.gz XHMXHRRDVAVGLM-AREMUKBSSA-N 0 0 477.029 6.787 50 30 JKEARN C=C(C)CSc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)s1 ZINC000013019455 556210876 /nfs/dbraw/zinc/21/08/76/556210876.db2.gz WFMWXEVIUWGGRB-QGZVFWFLSA-N 0 0 491.063 5.923 50 30 JKEARN CC(C)(C)c1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)cc1 ZINC000025396157 556213027 /nfs/dbraw/zinc/21/30/27/556213027.db2.gz OGBLBUGQCLTGPO-SAPNQHFASA-N 0 0 485.425 7.495 50 30 JKEARN COc1cc(OC)cc(-c2cc(/C=C/c3ccc(OC(F)F)cc3)c(C#N)c3nc4ccccc4n32)c1 ZINC000025397278 556213274 /nfs/dbraw/zinc/21/32/74/556213274.db2.gz JPCDXMFZGIVECS-JXMROGBWSA-N 0 0 497.501 6.815 50 30 JKEARN C=CCn1c(-c2sc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)nc2C)n[nH]c1=S ZINC000025515409 556218739 /nfs/dbraw/zinc/21/87/39/556218739.db2.gz XYWDZFSODFZSAU-UHFFFAOYSA-N 0 0 493.643 5.520 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@]34O[C@]35CC[C@@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@H]42)C1 ZINC000025551953 556219962 /nfs/dbraw/zinc/21/99/62/556219962.db2.gz GUGKLNWZNPJYBU-AAHPODRVSA-N 0 0 458.683 6.494 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 ZINC000017124384 556220646 /nfs/dbraw/zinc/22/06/46/556220646.db2.gz DAZGISSTKRXSQZ-QLXKLKPCSA-N 0 0 457.486 5.498 50 30 JKEARN CSc1ccc([C@]2(O)[C@@H](c3ccccc3)S/C(=N\c3ccccc3)N2c2ccccc2)cc1 ZINC000025560233 556221246 /nfs/dbraw/zinc/22/12/46/556221246.db2.gz JWRDKALOBUJNMN-VBANTUTGSA-N 0 0 468.647 7.236 50 30 JKEARN Cc1ccccc1-n1c(=O)c2ccccc2nc1NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000017136141 556223778 /nfs/dbraw/zinc/22/37/78/556223778.db2.gz TXXGQTQMUKVZBN-UZWMFBFFSA-N 0 0 496.574 5.993 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NCc4cc(Br)ccc4O)c3c2C1 ZINC000025580584 556224913 /nfs/dbraw/zinc/22/49/13/556224913.db2.gz NDZUQLYIOYSSII-JWHVREMKSA-N 0 0 473.440 6.147 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NC(C)c4ccc(Br)cc4)c3c2C1 ZINC000025580562 556224941 /nfs/dbraw/zinc/22/49/41/556224941.db2.gz SQQXSOSDSATMEA-JZNDDVEWSA-N 0 0 471.468 6.831 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000017143936 556225321 /nfs/dbraw/zinc/22/53/21/556225321.db2.gz XMGUVAFVTPLVOT-FQEVSTJZSA-N 0 0 471.475 5.376 50 30 JKEARN Cc1ccc(NC(=N[C@@H]2CCc3ccccc32)C(=N[C@@H]2CCc3ccccc32)Nc2ccc(C)cc2)cc1 ZINC000017154917 556227958 /nfs/dbraw/zinc/22/79/58/556227958.db2.gz KPDXNJQSGHYNGS-ROJLCIKYSA-N 0 0 498.674 7.809 50 30 JKEARN Cc1ccc(NC(=N[C@@H]2CCc3ccccc32)C(=N[C@H]2CCc3ccccc32)Nc2ccc(C)cc2)cc1 ZINC000017154921 556227964 /nfs/dbraw/zinc/22/79/64/556227964.db2.gz KPDXNJQSGHYNGS-MEKGRNQZSA-N 0 0 498.674 7.618 50 30 JKEARN COc1cc(C=Nc2ccc(N(C)C(C)=O)cc2)ccc1OC(=O)Nc1cccc(Cl)c1 ZINC000025693498 556230202 /nfs/dbraw/zinc/23/02/02/556230202.db2.gz OSIKOTZSCWYLBF-CVKSISIWSA-N 0 0 451.910 5.693 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(OC)c(Cl)c2)o1 ZINC000025694877 556230827 /nfs/dbraw/zinc/23/08/27/556230827.db2.gz DJEDNWKKCSTLLO-XMMPIXPASA-N 0 0 469.965 5.776 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000025695013 556230829 /nfs/dbraw/zinc/23/08/29/556230829.db2.gz UGVXLHJHDIXRMQ-VWLOTQADSA-N 0 0 480.004 6.086 50 30 JKEARN O=C1c2ccccc2-c2ccc(SC3=C4C=CC=C5C(=O)c6ccccc6[C@H](C=C3)[C@H]54)c3cccc1c32 ZINC000025694568 556230831 /nfs/dbraw/zinc/23/08/31/556230831.db2.gz WRCHMDSATPYOKY-BGOLNKOXSA-N 0 0 492.599 8.060 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1sc2ccccc2c1Br ZINC000025695190 556230850 /nfs/dbraw/zinc/23/08/50/556230850.db2.gz KIAKHNHHPNSSIB-UHFFFAOYSA-N 0 0 484.459 6.637 50 30 JKEARN CCN(CC)c1nc2c3c(nc4c(c3c1C#N)C[C@@H](c1ccccc1)O4)NC1(CCCCC1)N2 ZINC000025703054 556231086 /nfs/dbraw/zinc/23/10/86/556231086.db2.gz WVRTYFHLYZCUKN-FQEVSTJZSA-N 0 0 454.578 5.522 50 30 JKEARN CCN(CC)c1nc2c3c(nc4c(c3c1C#N)C[C@H](c1ccccc1)O4)NC1(CCCCC1)N2 ZINC000025703050 556231130 /nfs/dbraw/zinc/23/11/30/556231130.db2.gz WVRTYFHLYZCUKN-HXUWFJFHSA-N 0 0 454.578 5.522 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccs1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000017177784 556232435 /nfs/dbraw/zinc/23/24/35/556232435.db2.gz OENQZWYXHSWDQO-GOSISDBHSA-N 0 0 455.992 5.342 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccs1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000017177786 556232470 /nfs/dbraw/zinc/23/24/70/556232470.db2.gz OENQZWYXHSWDQO-SFHVURJKSA-N 0 0 455.992 5.342 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000017177753 556232485 /nfs/dbraw/zinc/23/24/85/556232485.db2.gz GQLRWAWLNKMJHJ-LJQANCHMSA-N 0 0 451.498 5.317 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccc(F)c1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000017177776 556232533 /nfs/dbraw/zinc/23/25/33/556232533.db2.gz ZONBZZLFZVVKIN-LJQANCHMSA-N 0 0 451.498 5.317 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000017177768 556232547 /nfs/dbraw/zinc/23/25/47/556232547.db2.gz VVGVWXWDXHJPKQ-LJQANCHMSA-N 0 0 478.505 5.086 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000017177782 556232566 /nfs/dbraw/zinc/23/25/66/556232566.db2.gz YCSSQHDQQPVPDA-IBGZPJMESA-N 0 0 465.962 5.398 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000017180359 556234816 /nfs/dbraw/zinc/23/48/16/556234816.db2.gz SVAPJUOFTYQPFQ-MHZLTWQESA-N 0 0 485.540 6.408 50 30 JKEARN O/N=C(C(=N\O)/c1ccccc1OCc1ccccc1)\c1ccccc1OCc1ccccc1 ZINC000017185347 556235169 /nfs/dbraw/zinc/23/51/69/556235169.db2.gz ZUIVXNNHMTVQMC-JOKXDOCYSA-N 0 0 452.510 5.901 50 30 JKEARN CC(C)(C)O[C@]1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(=O)[C@@H]1c1ccccc1 ZINC000025784013 556235718 /nfs/dbraw/zinc/23/57/18/556235718.db2.gz QYVPAJLNVIFYBJ-BZKUTMRRSA-N 0 0 458.601 7.675 50 30 JKEARN CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000013039430 556240502 /nfs/dbraw/zinc/24/05/02/556240502.db2.gz FYAWRRKRAZBUEA-WUXMJOGZSA-N 0 0 485.458 5.723 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@@H]2c1cccc(O)c1 ZINC000017242384 556243159 /nfs/dbraw/zinc/24/31/59/556243159.db2.gz DDTSFVMDIJSLCR-HXUWFJFHSA-N 0 0 459.571 5.381 50 30 JKEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3ccccc3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000017242399 556243182 /nfs/dbraw/zinc/24/31/82/556243182.db2.gz NLJNMAGBMZMXKI-OAQYLSRUSA-N 0 0 473.598 5.684 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1cccc(F)c1 ZINC000017242485 556243487 /nfs/dbraw/zinc/24/34/87/556243487.db2.gz GJGHFJSBKZIPHQ-HXUWFJFHSA-N 0 0 479.552 5.953 50 30 JKEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3ccccc3F)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000017242532 556243631 /nfs/dbraw/zinc/24/36/31/556243631.db2.gz QVGHRVYHGSUUKY-NRFANRHFSA-N 0 0 491.588 5.823 50 30 JKEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000017242468 556243651 /nfs/dbraw/zinc/24/36/51/556243651.db2.gz ALEJFJGQZWTZSS-NRFANRHFSA-N 0 0 491.588 5.823 50 30 JKEARN O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000017265117 556248476 /nfs/dbraw/zinc/24/84/76/556248476.db2.gz HTYLLRXUMGOQFV-ZLTSFNHYSA-N 0 0 480.822 8.369 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458926 556254121 /nfs/dbraw/zinc/25/41/21/556254121.db2.gz HGUZDZDMMHSJHW-DEOSSOPVSA-N 0 0 479.504 5.385 50 30 JKEARN Cc1cccc(-c2nnc([C@@H](C)OC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)o2)c1 ZINC000026462320 556254388 /nfs/dbraw/zinc/25/43/88/556254388.db2.gz FLWSNMDPZWRGHM-GOSISDBHSA-N 0 0 498.564 5.566 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026459010 556254523 /nfs/dbraw/zinc/25/45/23/556254523.db2.gz FHDMXZGKAUOHJS-VWLOTQADSA-N 0 0 493.531 5.775 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026459016 556254587 /nfs/dbraw/zinc/25/45/87/556254587.db2.gz FHDMXZGKAUOHJS-RUZDIDTESA-N 0 0 493.531 5.775 50 30 JKEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017316785 556258318 /nfs/dbraw/zinc/25/83/18/556258318.db2.gz VJPOJBQQMFOQFB-QFIPXVFZSA-N 0 0 487.625 5.662 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000026688666 556259597 /nfs/dbraw/zinc/25/95/97/556259597.db2.gz XNJKDGVNGNJWIB-DIBXZPPDSA-N 0 0 460.537 5.910 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3ccccc3)N(CCc3ccccc3)C2=O)cc(OC)c1OC ZINC000017747111 556265725 /nfs/dbraw/zinc/26/57/25/556265725.db2.gz BRDDNTBIPMQMBB-PTQZRYDVSA-N 0 0 474.582 5.559 50 30 JKEARN CC(C)(C)C(=O)C=C(NN=c1nc(-c2ccccc2)c2cc(Br)ccc2[nH]1)C(F)(F)F ZINC000017746371 556265900 /nfs/dbraw/zinc/26/59/00/556265900.db2.gz NNLPMBKCTRAWNI-STBIYBPSSA-N 0 0 493.327 6.395 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 ZINC000013071000 556269015 /nfs/dbraw/zinc/26/90/15/556269015.db2.gz FZLHJVYMJYJFQF-UHFFFAOYSA-N 0 0 493.997 5.909 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S ZINC000027017951 556269606 /nfs/dbraw/zinc/26/96/06/556269606.db2.gz CJRVBOAKLZUGNC-UYRXBGFRSA-N 0 0 482.428 5.689 50 30 JKEARN COc1ccc(/C=C(\C(=O)c2ccc(Br)cc2)c2nc3ccccc3o2)cc1OC ZINC000027025980 556272573 /nfs/dbraw/zinc/27/25/73/556272573.db2.gz WLKZSONUMFNRRA-QGOAFFKASA-N 0 0 464.315 6.031 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2sc(C)c(C)c2c1=O ZINC000027231977 556275429 /nfs/dbraw/zinc/27/54/29/556275429.db2.gz NGVUZIXQMNVGKK-UHFFFAOYSA-N 0 0 498.714 6.536 50 30 JKEARN Cc1cc(-c2cccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2)n2c3ccccc3nc2c1C#N ZINC000018010287 556276129 /nfs/dbraw/zinc/27/61/29/556276129.db2.gz RDSQZRKCGMCLIC-HDICACEKSA-N 0 0 458.587 5.001 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000027469054 556278965 /nfs/dbraw/zinc/27/89/65/556278965.db2.gz SRYJSHATYIDSIO-NTEUORMPSA-N 0 0 473.326 6.777 50 30 JKEARN CN(C)c1ccc(C=Nc2ccc(-c3nc4cc(N=Cc5ccc(N(C)C)cc5)ccc4[nH]3)cc2)cc1 ZINC000027470539 556279300 /nfs/dbraw/zinc/27/93/00/556279300.db2.gz BQOOYTWNHZMHEV-YMQWWVFYSA-N 0 0 486.623 6.863 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)C2=C/C(=N/c3ccc(N(CC)CC)cc3)c3ccccc3C2=O)cc1 ZINC000018044534 556279379 /nfs/dbraw/zinc/27/93/79/556279379.db2.gz NSCKXLZCBUTBQI-QVTSOHHYSA-N 0 0 495.579 5.592 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(O)c1/C=N/c1ccc(-c2cc3ccccc3oc2=O)cc1 ZINC000027472149 556279827 /nfs/dbraw/zinc/27/98/27/556279827.db2.gz VSWVNRIKHBUIGG-WCMJOSRZSA-N 0 0 470.488 5.897 50 30 JKEARN C=CCN1C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)S/C1=N\N=C\c1ccc(N(C)C)cc1 ZINC000027497084 556280719 /nfs/dbraw/zinc/28/07/19/556280719.db2.gz FHOYKDGPTFBACT-JMLSYIPFSA-N 0 0 461.418 5.122 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1 ZINC000018058335 556281119 /nfs/dbraw/zinc/28/11/19/556281119.db2.gz CXWLQMNZOKULBE-XTEPFMGCSA-N 0 0 489.571 6.256 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000018060316 556281543 /nfs/dbraw/zinc/28/15/43/556281543.db2.gz XLYZDPLKRUKFOH-JJIBRWJFSA-N 0 0 473.038 5.399 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC ZINC000018066028 556282318 /nfs/dbraw/zinc/28/23/18/556282318.db2.gz UGIYBBGEFQMHQR-JOCHJYFZSA-N 0 0 472.522 5.096 50 30 JKEARN COCc1cc(C)nc(N=NCc2cccc(OCc3ccc(Cl)cc3Cl)c2)c1C#N ZINC000027519357 556282460 /nfs/dbraw/zinc/28/24/60/556282460.db2.gz PVDTUDOXRURROG-KKMKTNMSSA-N 0 0 455.345 5.740 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc2c(c1)Cc1ccccc1-2 ZINC000027519576 556282668 /nfs/dbraw/zinc/28/26/68/556282668.db2.gz IUCRKLZTYVMYNB-STBIYBPSSA-N 0 0 454.367 7.067 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000018068024 556283036 /nfs/dbraw/zinc/28/30/36/556283036.db2.gz BELILUAABDFFLU-PIKZIKFNSA-N 0 0 497.570 5.538 50 30 JKEARN Cc1cc(I)cc(/C=N/c2cc(-c3nc4ccccc4s3)ccc2C)c1O ZINC000027519657 556283038 /nfs/dbraw/zinc/28/30/38/556283038.db2.gz YPVRPSSADSBIDE-WYMPLXKRSA-N 0 0 484.362 6.641 50 30 JKEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(N=Nc4ccccc4)cc3)C(=O)[C@H]12 ZINC000027519688 556283056 /nfs/dbraw/zinc/28/30/56/556283056.db2.gz LMUBYGYMRZCQLI-LVWJLTJNSA-N 0 0 483.527 5.852 50 30 JKEARN COc1cccc2cc(C(=O)Nc3ccc(F)cc3)/c(=N/c3sc4c(c3C#N)CCCC4)oc21 ZINC000027520362 556283283 /nfs/dbraw/zinc/28/32/83/556283283.db2.gz CXJZGNCKKCHWSF-JVCXMKTPSA-N 0 0 473.529 5.877 50 30 JKEARN CCN(CC)c1ccc2cc(/C(C)=[NH+]/[N-]c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(=O)oc2c1 ZINC000027520378 556283314 /nfs/dbraw/zinc/28/33/14/556283314.db2.gz BQQNQTPVSSMDFX-CVKSISIWSA-N 0 0 477.546 5.507 50 30 JKEARN COc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\c2sc3c(c2C#N)CCCC3)cc1 ZINC000027520356 556283324 /nfs/dbraw/zinc/28/33/24/556283324.db2.gz QNACWHZAGODYQI-BXVZCJGGSA-N 0 0 485.565 5.747 50 30 JKEARN C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc2cc(Br)ccc2oc1=O ZINC000027520371 556283382 /nfs/dbraw/zinc/28/33/82/556283382.db2.gz JDANWZLDRYGSTN-BHGWPJFGSA-N 0 0 474.767 6.169 50 30 JKEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)c1 ZINC000027520681 556283645 /nfs/dbraw/zinc/28/36/45/556283645.db2.gz NUSMWKQNUMDNGI-FMCGGJTJSA-N 0 0 483.420 7.081 50 30 JKEARN CCn1c2ccccc2c2cc(/N=C3/S[C@@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3CC)ccc21 ZINC000018077971 556284549 /nfs/dbraw/zinc/28/45/49/556284549.db2.gz YOIRBSIMUCXZPT-BDHSRLDBSA-N 0 0 498.652 6.411 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(CC)cc1 ZINC000018089683 556286239 /nfs/dbraw/zinc/28/62/39/556286239.db2.gz GREOJRZCXUZEEL-JEOADQEBSA-N 0 0 462.402 5.702 50 30 JKEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)c(C)c1 ZINC000027522404 556286329 /nfs/dbraw/zinc/28/63/29/556286329.db2.gz BVCYMKKJEMXZOS-GUMONVLZSA-N 0 0 487.581 5.193 50 30 JKEARN COc1ccc(N2C(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S/C2=N\CCc2ccccc2)cc1 ZINC000027522544 556286350 /nfs/dbraw/zinc/28/63/50/556286350.db2.gz JJNHTVCPAHCEJT-PQHDRGKASA-N 0 0 494.016 5.425 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cccc(Cl)c2)S1 ZINC000027522535 556286444 /nfs/dbraw/zinc/28/64/44/556286444.db2.gz LCMIHCUWIOUTID-YRUIYKTESA-N 0 0 481.980 5.682 50 30 JKEARN COc1ccc(/C=N\c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000018094131 556286917 /nfs/dbraw/zinc/28/69/17/556286917.db2.gz GKLZSMHQDILWPY-WGARJPEWSA-N 0 0 479.945 6.807 50 30 JKEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 ZINC000013095541 556288028 /nfs/dbraw/zinc/28/80/28/556288028.db2.gz SCBJAOYAYHTCRV-UHFFFAOYSA-N 0 0 494.370 5.853 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccccc3c2=O)cc1OC ZINC000018106359 556288463 /nfs/dbraw/zinc/28/84/63/556288463.db2.gz BCVNRUWVBAVXIF-LBEKAKSKSA-N 0 0 494.547 5.790 50 30 biogenic JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc(OC)c1OC ZINC000018106910 556288570 /nfs/dbraw/zinc/28/85/70/556288570.db2.gz HRVLEZPULQITFY-QLXKLKPCSA-N 0 0 457.530 5.087 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000018119380 556290340 /nfs/dbraw/zinc/29/03/40/556290340.db2.gz LXJJASRGEPERHA-MYUZEXMDSA-N 0 0 458.583 6.067 50 30 JKEARN CCCCc1ccc(C(=O)On2c(=O)c3ccccc3nc2-c2ccc(Br)cc2)cc1 ZINC000027528475 556290723 /nfs/dbraw/zinc/29/07/23/556290723.db2.gz SFDMYNPBBHRGSG-UHFFFAOYSA-N 0 0 477.358 5.438 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc3ccccc32)c(C#N)c1-c1cccc(Cl)c1 ZINC000027530873 556290984 /nfs/dbraw/zinc/29/09/84/556290984.db2.gz GPXCJKDOVJITBH-UHFFFAOYSA-N 0 0 469.957 5.612 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(OC(=O)c2ccc(Cl)cc2)c1 ZINC000018122896 556291149 /nfs/dbraw/zinc/29/11/49/556291149.db2.gz ORETTWFQGICBOB-AREMUKBSSA-N 0 0 472.972 6.781 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CCC3)cc1 ZINC000027531060 556291422 /nfs/dbraw/zinc/29/14/22/556291422.db2.gz WTTPIHKNLYEYKZ-VWLOTQADSA-N 0 0 495.535 5.268 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000018127700 556291911 /nfs/dbraw/zinc/29/19/11/556291911.db2.gz XMCUISIXYCDHFZ-ONOMSOESSA-N 0 0 494.978 7.147 50 30 JKEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1sc2cccc(F)c2c1COC ZINC000013096934 556292407 /nfs/dbraw/zinc/29/24/07/556292407.db2.gz KEBYIHKOZYGCPT-UHFFFAOYSA-N 0 0 464.312 5.439 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1ccc(C#N)cc1 ZINC000018136887 556292572 /nfs/dbraw/zinc/29/25/72/556292572.db2.gz ZMLGDYGIDZKQKD-PIKZIKFNSA-N 0 0 451.501 5.618 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3cccc(OC)c3)C2)cc1 ZINC000018140640 556292775 /nfs/dbraw/zinc/29/27/75/556292775.db2.gz MWOMBNKHBHRFCS-LGGPFLRQSA-N 0 0 468.553 5.624 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000018137187 556292846 /nfs/dbraw/zinc/29/28/46/556292846.db2.gz FCZOFSDZBVAUFP-MUUNZHRXSA-N 0 0 454.545 6.211 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000027532901 556293222 /nfs/dbraw/zinc/29/32/22/556293222.db2.gz NBLZWEAJLOXWSU-HSZRJFAPSA-N 0 0 473.598 5.548 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027533044 556293231 /nfs/dbraw/zinc/29/32/31/556293231.db2.gz ANYMOCFGNQSPMO-DEOSSOPVSA-N 0 0 486.641 5.605 50 30 JKEARN COc1ccc(/C=C2\N=C(SCc3ccccc3C#N)N(c3ccc(Cl)c(OC)c3)C2=O)cc1 ZINC000013097467 556294142 /nfs/dbraw/zinc/29/41/42/556294142.db2.gz XLPDJDUKJAQJGU-QRVIBDJDSA-N 0 0 489.984 5.906 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000027546949 556294830 /nfs/dbraw/zinc/29/48/30/556294830.db2.gz KNQRJXRIGOMHCS-PPHZAIPVSA-N 0 0 486.974 6.479 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000027547037 556294879 /nfs/dbraw/zinc/29/48/79/556294879.db2.gz IUQVJLYNXIKZMU-DEOSSOPVSA-N 0 0 464.537 5.086 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547549 556294901 /nfs/dbraw/zinc/29/49/01/556294901.db2.gz FDHYUZQNPVQMSV-JOCHJYFZSA-N 0 0 455.480 5.343 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547014 556294922 /nfs/dbraw/zinc/29/49/22/556294922.db2.gz GNQQKCWKSDJMAS-QFIPXVFZSA-N 0 0 473.375 6.375 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000027546996 556294924 /nfs/dbraw/zinc/29/49/24/556294924.db2.gz RQUMQERHUUCZOY-NGOKVRLYSA-N 0 0 482.555 5.835 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000027547742 556295143 /nfs/dbraw/zinc/29/51/43/556295143.db2.gz NQLKSFUVZUKRMY-HRFSGMKKSA-N 0 0 497.526 5.734 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000018153686 556295135 /nfs/dbraw/zinc/29/51/35/556295135.db2.gz IBOGDIMUYJIEHW-XHCCPWGMSA-N 0 0 460.936 6.400 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547726 556295148 /nfs/dbraw/zinc/29/51/48/556295148.db2.gz YSJNAXJNTNNCLV-QFIPXVFZSA-N 0 0 467.472 5.116 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547730 556295204 /nfs/dbraw/zinc/29/52/04/556295204.db2.gz QLEZFXGCCLVNDH-JOCHJYFZSA-N 0 0 499.489 5.856 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000018172512 556297558 /nfs/dbraw/zinc/29/75/58/556297558.db2.gz JFXZBHQMTDIWTH-YKGWIAGDSA-N 0 0 466.581 6.314 50 30 JKEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2Cc2ccccc2)cc1 ZINC000018168499 556297575 /nfs/dbraw/zinc/29/75/75/556297575.db2.gz OJOYOFVXRQQIML-SBGXGKRISA-N 0 0 494.016 5.818 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000018172516 556297668 /nfs/dbraw/zinc/29/76/68/556297668.db2.gz JFXZBHQMTDIWTH-SMSORMJASA-N 0 0 466.581 6.314 50 30 JKEARN N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Cl)cc3Cl)nc1-c1ccccc1)CCCC2 ZINC000018172518 556297672 /nfs/dbraw/zinc/29/76/72/556297672.db2.gz MFOOMDOHPMEPCO-UHFFFAOYSA-N 0 0 474.395 6.300 50 30 JKEARN Cc1cc(C)c(S(=O)(=O)NC2=CC(=Nc3ccc(Cl)cc3)C(=O)c3ccccc32)cc1C ZINC000018175599 556298409 /nfs/dbraw/zinc/29/84/09/556298409.db2.gz QPINOEOLDJTXTQ-XAYXJRQQSA-N 0 0 464.974 5.636 50 30 JKEARN NC(=O)Cn1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000018173739 556298422 /nfs/dbraw/zinc/29/84/22/556298422.db2.gz IXYLXDMTONUHRM-XNLNZBGWSA-N 0 0 476.577 5.202 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3ncccc3C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000018179966 556298997 /nfs/dbraw/zinc/29/89/97/556298997.db2.gz OXVNENPMBOZZRW-AMGIVPHBSA-N 0 0 495.648 6.112 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCCC)cc1 ZINC000018180758 556299421 /nfs/dbraw/zinc/29/94/21/556299421.db2.gz MWWQBXFVUKMVLI-SSEXGKCCSA-N 0 0 488.672 7.589 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C)c(C)c2)c1 ZINC000013100763 556300407 /nfs/dbraw/zinc/30/04/07/556300407.db2.gz CUIGZNQQMRHGAC-UHFFFAOYSA-N 0 0 485.989 5.566 50 30 JKEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2C)c1 ZINC000027650951 556301719 /nfs/dbraw/zinc/30/17/19/556301719.db2.gz FRDAQKIRQYVBDF-UHFFFAOYSA-N 0 0 475.492 5.042 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Oc2ccccc2)c1 ZINC000018195216 556302363 /nfs/dbraw/zinc/30/23/63/556302363.db2.gz WRFNZIWXCQOPMT-VWLOTQADSA-N 0 0 477.564 6.571 50 30 JKEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(Br)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 ZINC000018195573 556302732 /nfs/dbraw/zinc/30/27/32/556302732.db2.gz DYRAIOOVVIERSZ-IBGZPJMESA-N 0 0 470.326 5.093 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cc(Cl)ccc1O ZINC000018196423 556303085 /nfs/dbraw/zinc/30/30/85/556303085.db2.gz MZKXCIBMNINZIV-FPTDNZKUSA-N 0 0 489.984 5.544 50 30 JKEARN COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196960 556303416 /nfs/dbraw/zinc/30/34/16/556303416.db2.gz VBXUEUJHBAUCQS-OWJWWREXSA-N 0 0 451.975 6.377 50 30 JKEARN Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)O2 ZINC000018196561 556303451 /nfs/dbraw/zinc/30/34/51/556303451.db2.gz DHTWIGYSWXIAMA-LJAQVGFWSA-N 0 0 476.576 6.350 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196962 556303678 /nfs/dbraw/zinc/30/36/78/556303678.db2.gz VBXUEUJHBAUCQS-IZHWHUGBSA-N 0 0 451.975 6.377 50 30 JKEARN CSc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018197079 556303746 /nfs/dbraw/zinc/30/37/46/556303746.db2.gz TXDHLXRZLPIJDS-SBUREZEXSA-N 0 0 485.634 5.907 50 30 JKEARN CN(C)c1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018197667 556304106 /nfs/dbraw/zinc/30/41/06/556304106.db2.gz ZVXKCVXRLBENCJ-UUOWRZLLSA-N 0 0 482.609 5.251 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccccc2C(F)(F)F)cc1OC ZINC000018197292 556304109 /nfs/dbraw/zinc/30/41/09/556304109.db2.gz YOLXGVARHZUFEJ-RBZFPXEDSA-N 0 0 485.462 5.110 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2 ZINC000018197879 556304442 /nfs/dbraw/zinc/30/44/42/556304442.db2.gz QNQXZCUECVMLEE-IQGLISFBSA-N 0 0 455.945 6.385 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(Cl)c3Cl)C2)cc1OC ZINC000018198050 556304667 /nfs/dbraw/zinc/30/46/67/556304667.db2.gz UPCKKDMSZJJUHV-DMZKTXOQSA-N 0 0 471.344 5.018 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1nc(SCc3ccccc3)ncc1Br)CCCC2 ZINC000027745383 556305081 /nfs/dbraw/zinc/30/50/81/556305081.db2.gz YUAIWIRPXDXCKF-UHFFFAOYSA-N 0 0 485.432 5.596 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(Oc4ccccc4)c3)C2)cc1OC ZINC000018198516 556305546 /nfs/dbraw/zinc/30/55/46/556305546.db2.gz JOMHFZNXXIAXSB-PIIWDFAUSA-N 0 0 494.551 5.503 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2cccs2)cc1OC ZINC000018198573 556305967 /nfs/dbraw/zinc/30/59/67/556305967.db2.gz LIOJHLYHSAJKFK-GKVSMKOHSA-N 0 0 499.592 5.203 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3cccc(Oc4ccccc4)c3)C12 ZINC000018198775 556305980 /nfs/dbraw/zinc/30/59/80/556305980.db2.gz VRSHBRLVBJFVMJ-RUZDIDTESA-N 0 0 481.581 5.780 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccc(Cl)cc3Cl)C12 ZINC000018198813 556306072 /nfs/dbraw/zinc/30/60/72/556306072.db2.gz CGRNCSUMCQNKKJ-IBGZPJMESA-N 0 0 458.374 5.294 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(F)cc2)OCO4)cc1OC ZINC000018199953 556307519 /nfs/dbraw/zinc/30/75/19/556307519.db2.gz WPUNDINSMVEYBN-XGCWNURASA-N 0 0 473.500 5.530 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc1OC ZINC000018199969 556307531 /nfs/dbraw/zinc/30/75/31/556307531.db2.gz MYWNWOQQDOIPQS-GDJIYFAZSA-N 0 0 469.537 5.699 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(Cl)cc2)OCO4)cc1OC ZINC000018199976 556307539 /nfs/dbraw/zinc/30/75/39/556307539.db2.gz QXUHITFRZLABJI-CRYYWNKWSA-N 0 0 489.955 6.044 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(C)cc2)OCO4)cc1OC ZINC000018199971 556307546 /nfs/dbraw/zinc/30/75/46/556307546.db2.gz MYWNWOQQDOIPQS-HMILPKGGSA-N 0 0 469.537 5.699 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)c(C)c2)OCO4)cc1OC ZINC000018199956 556307553 /nfs/dbraw/zinc/30/75/53/556307553.db2.gz SQHWZNNZQRSREE-OLILMLBXSA-N 0 0 483.564 6.008 50 30 JKEARN Cc1ccc(OCc2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)c(C)c1 ZINC000027794132 556307612 /nfs/dbraw/zinc/30/76/12/556307612.db2.gz DXUIOIXZHWDIKH-UHFFFAOYSA-N 0 0 478.596 5.654 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)cc2)OCO4)cc1OC ZINC000018199967 556307611 /nfs/dbraw/zinc/30/76/11/556307611.db2.gz MYWNWOQQDOIPQS-VKGTZQKMSA-N 0 0 469.537 5.699 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 ZINC000018200392 556307852 /nfs/dbraw/zinc/30/78/52/556307852.db2.gz MIRXFGRWNQFTCW-AREMUKBSSA-N 0 0 483.656 7.046 50 30 JKEARN CCOc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000018200068 556307932 /nfs/dbraw/zinc/30/79/32/556307932.db2.gz RIMJXYVXUWJJSO-KOSHJBKYSA-N 0 0 467.525 5.116 50 30 JKEARN CCOc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000018200066 556307998 /nfs/dbraw/zinc/30/79/98/556307998.db2.gz RIMJXYVXUWJJSO-HOYKHHGWSA-N 0 0 467.525 5.116 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000018200591 556308196 /nfs/dbraw/zinc/30/81/96/556308196.db2.gz DVNWJSJAKRHOGN-JLTOFOAXSA-N 0 0 485.462 5.110 50 30 JKEARN CC(C)(C)c1cc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(N)nn32)cc(C(C)(C)C)c1O ZINC000018200711 556308218 /nfs/dbraw/zinc/30/82/18/556308218.db2.gz GLWYZRXHWJSWGE-RCDICMHDSA-N 0 0 475.593 5.170 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000018200594 556308346 /nfs/dbraw/zinc/30/83/46/556308346.db2.gz DVNWJSJAKRHOGN-VLIAUNLRSA-N 0 0 485.462 5.110 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)c(Cl)c3)C2)cc1OC ZINC000018200921 556308596 /nfs/dbraw/zinc/30/85/96/556308596.db2.gz LRNIJALUJGNTFR-RCDICMHDSA-N 0 0 471.344 5.018 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4Cl)CC3=Nc3ccccc3N2C(=O)CCO)cc1 ZINC000027839549 556309113 /nfs/dbraw/zinc/30/91/13/556309113.db2.gz SKSIDSVGKRUUHZ-OLILMLBXSA-N 0 0 486.999 5.931 50 30 JKEARN C=CCN1C(=O)c2ccc(C(=O)Nc3scc(-c4ccc(C)cc4C)c3C(=O)OCC)cc2C1=O ZINC000013109857 556310026 /nfs/dbraw/zinc/31/00/26/556310026.db2.gz IUTSEGSKHBFZAY-UHFFFAOYSA-N 0 0 488.565 5.243 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000027988929 556311483 /nfs/dbraw/zinc/31/14/83/556311483.db2.gz ZLTBJWISBCTEMQ-QHCPKHFHSA-N 0 0 495.362 5.732 50 30 JKEARN COc1ccc(OC)c([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1 ZINC000028052196 556314614 /nfs/dbraw/zinc/31/46/14/556314614.db2.gz DATKQVUDEHFTHV-CMJOXMDJSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000028052182 556314615 /nfs/dbraw/zinc/31/46/15/556314615.db2.gz KAYOOQJODQPDJX-WAIKUNEKSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(Cl)c2)cc1OC ZINC000028052567 556314655 /nfs/dbraw/zinc/31/46/55/556314655.db2.gz INVFHQVOKHSDNT-QMHKHESXSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C1=O)cn2C ZINC000028182511 556316385 /nfs/dbraw/zinc/31/63/85/556316385.db2.gz JUZQQPVWOYWGMX-MRUKODCESA-N 0 0 480.347 6.689 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182591 556316682 /nfs/dbraw/zinc/31/66/82/556316682.db2.gz VDRGQOWVNOCOML-ZRGSRPPYSA-N 0 0 459.929 6.518 50 30 JKEARN Cc1c2c(ccc1OCc1ccc(Cl)cc1Cl)C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182600 556316686 /nfs/dbraw/zinc/31/66/86/556316686.db2.gz QFXMEOSEUWCJDB-MYKKPKGFSA-N 0 0 464.348 6.989 50 30 JKEARN O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccccc2)c2ccccc12 ZINC000018254833 556316823 /nfs/dbraw/zinc/31/68/23/556316823.db2.gz HPWYIMKBYVMYBT-LPYMAVHISA-N 0 0 478.404 6.888 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccccc1C#N ZINC000018254788 556316973 /nfs/dbraw/zinc/31/69/73/556316973.db2.gz LJSMWJNOJYLEGO-YDZHTSKRSA-N 0 0 459.502 5.177 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1OC ZINC000018275823 556318381 /nfs/dbraw/zinc/31/83/81/556318381.db2.gz AAVSBUOOBGXKPG-KWMCUTETSA-N 0 0 470.525 5.412 50 30 JKEARN O=C(c1cccs1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000018283396 556318675 /nfs/dbraw/zinc/31/86/75/556318675.db2.gz WVUWJNXSRREKBS-WINIVTDRSA-N 0 0 482.630 7.024 50 30 JKEARN O=C(c1cccs1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000018283392 556318705 /nfs/dbraw/zinc/31/87/05/556318705.db2.gz WVUWJNXSRREKBS-PPHZAIPVSA-N 0 0 482.630 7.024 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Cl)c2)cc1OC ZINC000018283414 556318715 /nfs/dbraw/zinc/31/87/15/556318715.db2.gz RAFBYHAWWPKEAX-XRHLQHRESA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc1OC ZINC000018285562 556318996 /nfs/dbraw/zinc/31/89/96/556318996.db2.gz OIBFQQVVLVEPFR-DNOBIOAJSA-N 0 0 460.961 6.337 50 30 JKEARN CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 ZINC000018286655 556319336 /nfs/dbraw/zinc/31/93/36/556319336.db2.gz KSDJXFDPWRHOGJ-NDEPHWFRSA-N 0 0 483.587 6.349 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000018286335 556319348 /nfs/dbraw/zinc/31/93/48/556319348.db2.gz SOIPOQINGZPRQF-HHHXNRCGSA-N 0 0 497.620 6.429 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1ccncc1 ZINC000018286772 556319352 /nfs/dbraw/zinc/31/93/52/556319352.db2.gz MLASCQDFELZPIC-ZTOMLWHTSA-N 0 0 465.597 6.300 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@H]1c1cccs1 ZINC000018324923 556319624 /nfs/dbraw/zinc/31/96/24/556319624.db2.gz DMWDXODJVBEXCB-UZTOHYMASA-N 0 0 457.599 5.735 50 30 JKEARN C=CCn1c(-c2ccccc2)c(NC(=O)c2ccccc2)s/c1=N\c1ccc(OCC)cc1 ZINC000028405622 556332988 /nfs/dbraw/zinc/33/29/88/556332988.db2.gz KRUZYPIXXUFCPW-DQSJHHFOSA-N 0 0 455.583 6.286 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019229225 556336453 /nfs/dbraw/zinc/33/64/53/556336453.db2.gz OKQYIZXNWJOKSH-NRFANRHFSA-N 0 0 458.396 5.539 50 30 JKEARN Cc1nn(-c2ccccn2)c2c1[C@@H](c1ccc(Br)cc1)C1C(=O)c3ccccc3C1=N2 ZINC000013123221 556339454 /nfs/dbraw/zinc/33/94/54/556339454.db2.gz FHXGFDKOPQHFKH-OAQYLSRUSA-N 0 0 469.342 5.503 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc43)n2C2CCCCC2)cc1 ZINC000013129172 556350968 /nfs/dbraw/zinc/35/09/68/556350968.db2.gz CXMNACAGOWISEV-UHFFFAOYSA-N 0 0 481.625 6.130 50 30 JKEARN N#Cc1c2c(c(-c3ccccc3Cl)nc1SCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])CCCC2 ZINC000013129526 556352745 /nfs/dbraw/zinc/35/27/45/556352745.db2.gz SRSSTYCAWDAHIS-UHFFFAOYSA-N 0 0 496.951 5.931 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019535393 556352950 /nfs/dbraw/zinc/35/29/50/556352950.db2.gz ULOGFCDRQJWMRP-QFIPXVFZSA-N 0 0 473.997 5.534 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Br ZINC000019535446 556352978 /nfs/dbraw/zinc/35/29/78/556352978.db2.gz IKBVXNDSGOZXCS-QFIPXVFZSA-N 0 0 474.395 5.302 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000019536037 556353341 /nfs/dbraw/zinc/35/33/41/556353341.db2.gz LCUMIWIIAMRUDZ-QFIPXVFZSA-N 0 0 452.348 5.160 50 30 JKEARN COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000019536523 556353430 /nfs/dbraw/zinc/35/34/30/556353430.db2.gz XUSAQWKDPHUCPD-VWLOTQADSA-N 0 0 491.584 5.060 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)NCc2ccccc2)ccc1Cl ZINC000013129935 556354763 /nfs/dbraw/zinc/35/47/63/556354763.db2.gz UBVZWEONXZKBGT-UHFFFAOYSA-N 0 0 475.397 5.305 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc(Br)c2)o1 ZINC000019707234 556361007 /nfs/dbraw/zinc/36/10/07/556361007.db2.gz MWFHXALCTOTLMT-UHFFFAOYSA-N 0 0 498.373 5.402 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2ccc(Br)cc2)o1 ZINC000019708345 556361535 /nfs/dbraw/zinc/36/15/35/556361535.db2.gz QMUJTUVZHNJGRA-UHFFFAOYSA-N 0 0 498.373 5.402 50 30 JKEARN C=CCc1cccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)oc21 ZINC000019757131 556366417 /nfs/dbraw/zinc/36/64/17/556366417.db2.gz PEYFSBTXDFFVTM-UHFFFAOYSA-N 0 0 464.565 5.069 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019760486 556366481 /nfs/dbraw/zinc/36/64/81/556366481.db2.gz FLWOOBRCULHABD-ZBLYBZFDSA-N 0 0 457.570 5.630 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019762634 556367452 /nfs/dbraw/zinc/36/74/52/556367452.db2.gz JSWLGXVJSXIICK-LXFBAYGMSA-N 0 0 480.564 5.065 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000019770157 556367518 /nfs/dbraw/zinc/36/75/18/556367518.db2.gz MGIWMBVAJDGKFO-AVRWGWEMSA-N 0 0 481.976 5.367 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019770360 556367693 /nfs/dbraw/zinc/36/76/93/556367693.db2.gz PRLZQYKXFUCSOS-LYZGTLIUSA-N 0 0 484.983 5.840 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC ZINC000019770330 556367752 /nfs/dbraw/zinc/36/77/52/556367752.db2.gz DJLBAKDCUUWTDK-VONMNZPZSA-N 0 0 480.004 6.052 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000019770296 556367765 /nfs/dbraw/zinc/36/77/65/556367765.db2.gz MXVLQFLCMMMBMC-YGRUTGNNSA-N 0 0 459.586 5.789 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019770287 556367791 /nfs/dbraw/zinc/36/77/91/556367791.db2.gz CYEPKAHOMLCHJH-WXTAPIANSA-N 0 0 462.977 5.582 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl ZINC000019770824 556368452 /nfs/dbraw/zinc/36/84/52/556368452.db2.gz YRQUDJOZVPHPBP-MWTRTKDXSA-N 0 0 456.369 5.918 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000019771067 556368458 /nfs/dbraw/zinc/36/84/58/556368458.db2.gz LYBFPNUAZWKUFM-SSOJOUAXSA-N 0 0 481.976 5.282 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000019771069 556368483 /nfs/dbraw/zinc/36/84/83/556368483.db2.gz LYBFPNUAZWKUFM-CRICUBBOSA-N 0 0 481.976 5.282 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772456 556368763 /nfs/dbraw/zinc/36/87/63/556368763.db2.gz MTWHQAGVRJHPHU-YIXXDRMTSA-N 0 0 471.597 5.680 50 30 biogenic JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000019774903 556369552 /nfs/dbraw/zinc/36/95/52/556369552.db2.gz DYRHKZMUHRMLAM-QHCPKHFHSA-N 0 0 466.375 5.203 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000019774901 556369616 /nfs/dbraw/zinc/36/96/16/556369616.db2.gz DYRHKZMUHRMLAM-HSZRJFAPSA-N 0 0 466.375 5.203 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 ZINC000019798188 556375842 /nfs/dbraw/zinc/37/58/42/556375842.db2.gz SVEPIMXVOAFWDG-HSZRJFAPSA-N 0 0 456.369 5.747 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000019798995 556376119 /nfs/dbraw/zinc/37/61/19/556376119.db2.gz DAHADZRPPHWWRU-QMHKHESXSA-N 0 0 472.368 5.537 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000019799000 556376176 /nfs/dbraw/zinc/37/61/76/556376176.db2.gz DAHADZRPPHWWRU-WAIKUNEKSA-N 0 0 472.368 5.537 50 30 JKEARN CCCCOP(=O)(OCCCC)[C@@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000019800030 556376698 /nfs/dbraw/zinc/37/66/98/556376698.db2.gz WNLQBGWYSNJOQI-OAHLLOKOSA-N 0 0 481.762 5.915 50 30 JKEARN COc1ccc([C@@](C#N)(CCC(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)C(C)C)cc1OC ZINC000019800658 556377838 /nfs/dbraw/zinc/37/78/38/556377838.db2.gz RCPYIMMXGZNWRE-GDLZYMKVSA-N 0 0 497.680 6.105 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)cc1 ZINC000019800568 556377948 /nfs/dbraw/zinc/37/79/48/556377948.db2.gz QXHHUHVAYBGUIH-MOHJPFBDSA-N 0 0 470.598 5.560 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc21 ZINC000019804973 556379010 /nfs/dbraw/zinc/37/90/10/556379010.db2.gz GIERQWPCPRRVJW-DCFHFQCYSA-N 0 0 453.538 5.383 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019805191 556379021 /nfs/dbraw/zinc/37/90/21/556379021.db2.gz OBOBVQFXDFJQQX-PIKZIKFNSA-N 0 0 485.580 5.653 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019805141 556379065 /nfs/dbraw/zinc/37/90/65/556379065.db2.gz XHZGCUAQEHBTLU-QDPGVEIFSA-N 0 0 494.547 5.700 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000019805418 556379468 /nfs/dbraw/zinc/37/94/68/556379468.db2.gz POBPEYKRVDDYQW-RBTNQOKQSA-N 0 0 487.596 5.638 50 30 JKEARN CN1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000019816094 556382964 /nfs/dbraw/zinc/38/29/64/556382964.db2.gz LQOZPXCKIBXALM-UHFFFAOYSA-N 0 0 484.444 5.407 50 30 JKEARN COCc1cc(C)nc(N=NCc2ccc(OCc3ccccc3F)c(Br)c2)c1C#N ZINC000030902172 556387676 /nfs/dbraw/zinc/38/76/76/556387676.db2.gz NBZCFOAECIUKOF-PPDIBHTLSA-N 0 0 483.341 5.335 50 30 JKEARN CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCN(c3cccc(C)c3)CC2)n1 ZINC000019820442 556389687 /nfs/dbraw/zinc/38/96/87/556389687.db2.gz HFWMOXGCSZFXIC-UHFFFAOYSA-N 0 0 457.647 5.670 50 30 JKEARN CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCN(c3ccc(F)cc3)CC2)n1 ZINC000019820397 556389729 /nfs/dbraw/zinc/38/97/29/556389729.db2.gz BTADENVNYVYBMF-UHFFFAOYSA-N 0 0 461.610 5.500 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000019827831 556397389 /nfs/dbraw/zinc/39/73/89/556397389.db2.gz NLURSVNUYPGBDT-KOSHJBKYSA-N 0 0 451.950 5.273 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(F)(F)F)cc1 ZINC000019831290 556398360 /nfs/dbraw/zinc/39/83/60/556398360.db2.gz UKZIHELSCDNITF-XOBRGWDASA-N 0 0 463.477 5.181 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000019831392 556398563 /nfs/dbraw/zinc/39/85/63/556398563.db2.gz DMLKDQFVGGTHFZ-AFMDSPMNSA-N 0 0 471.578 6.075 50 30 JKEARN Cc1ccc(N=C(NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c2ccccc2)cc1 ZINC000031817352 556407493 /nfs/dbraw/zinc/40/74/93/556407493.db2.gz UBPZFTXOVFFVGL-NJZRLIGZSA-N 0 0 455.565 6.741 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccc(C(C)(C)C)cc3)sc2NC(=O)c2ccc(F)cc2)cc1 ZINC000031829209 556408343 /nfs/dbraw/zinc/40/83/43/556408343.db2.gz FFXVYBRISJQWCL-LQNQUEJISA-N 0 0 486.616 7.253 50 30 JKEARN CC(C)c1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 ZINC000031829221 556408548 /nfs/dbraw/zinc/40/85/48/556408548.db2.gz XFCDTLKYBRVMND-WGARJPEWSA-N 0 0 464.978 6.878 50 30 JKEARN CCN(CC)c1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 ZINC000031829222 556408600 /nfs/dbraw/zinc/40/86/00/556408600.db2.gz LHZNRCHJQMWRLC-YUMHPJSZSA-N 0 0 494.020 6.601 50 30 JKEARN COc1ccc(Br)cc1/C=N/N=C1/S[C@H](C)C(=O)N1Cc1cccc2ccccc21 ZINC000031879791 556409287 /nfs/dbraw/zinc/40/92/87/556409287.db2.gz GDFOLGCBAKLQLZ-JMPYXPNVSA-N 0 0 482.403 5.465 50 30 JKEARN C[C@@H](NC(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(OCc2cccnc2)cc1 ZINC000032252678 556434005 /nfs/dbraw/zinc/43/40/05/556434005.db2.gz FMGIQTKBZUWTEF-HXUWFJFHSA-N 0 0 465.578 6.174 50 30 JKEARN N#Cc1cccc(COc2cccc(NC(=O)c3ccccc3SCc3cscn3)c2)c1 ZINC000032290372 556434376 /nfs/dbraw/zinc/43/43/76/556434376.db2.gz AZTPCYMVZMQPJL-UHFFFAOYSA-N 0 0 457.580 6.138 50 30 JKEARN CCOc1c(I)cc(Br)cc1C=NNc1ccccc1Cl ZINC000032465100 556436051 /nfs/dbraw/zinc/43/60/51/556436051.db2.gz IHRUAKPLXFSLIM-OCKHKDLRSA-N 0 0 479.543 5.552 50 30 JKEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000032624595 556454533 /nfs/dbraw/zinc/45/45/33/556454533.db2.gz WWJFUHPOFNTXJV-JOCHJYFZSA-N 0 0 471.388 6.071 50 30 JKEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000032624597 556454570 /nfs/dbraw/zinc/45/45/70/556454570.db2.gz WWJFUHPOFNTXJV-QFIPXVFZSA-N 0 0 471.388 6.071 50 30 JKEARN COc1cc(C(=O)/C(=C/c2ccccc2OC(F)F)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000032642219 556465524 /nfs/dbraw/zinc/46/55/24/556465524.db2.gz HKDQXXXDEBKUSC-ATVHPVEESA-N 0 0 480.467 5.614 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccc(N(C)C)cc3)sc2NC(=O)Cc2ccccc2)cc1 ZINC000032654874 556465925 /nfs/dbraw/zinc/46/59/25/556465925.db2.gz JHRMSRRGJIFAMD-VEILYXNESA-N 0 0 469.614 5.812 50 30 JKEARN CCc1ccccc1N(C(C)=O)c1nc(CSc2nc(C)c(C(C)=O)cc2C#N)cs1 ZINC000032672367 556468898 /nfs/dbraw/zinc/46/88/98/556468898.db2.gz MKQZXVRAHJLDQN-UHFFFAOYSA-N 0 0 450.589 5.460 50 30 JKEARN COC(=O)CCc1sc(N=NC2CCCc3c4ccccc4[nH]c32)nc1-c1ccc(OC)cc1 ZINC000032694168 556471786 /nfs/dbraw/zinc/47/17/86/556471786.db2.gz OMBIXGLCPJCFPC-XHLNEMQHSA-N 0 0 474.586 5.558 50 30 JKEARN CCc1cccc2c(C(=O)[C@@H](OC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)c3ccccc3)c[nH]c21 ZINC000032739669 556479864 /nfs/dbraw/zinc/47/98/64/556479864.db2.gz TXHIKTWKNJIRHX-NDEPHWFRSA-N 0 0 481.552 5.007 50 30 JKEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)S2)c1 ZINC000032916759 556540841 /nfs/dbraw/zinc/54/08/41/556540841.db2.gz IROBVWAQBXBRMZ-RGVLZGJSSA-N 0 0 498.358 6.126 50 30 JKEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Cl)cc2C)c1 ZINC000032943035 556553390 /nfs/dbraw/zinc/55/33/90/556553390.db2.gz PSFMMSZTAKSHNR-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN COc1ccccc1NC(=NC(=O)c1ccc(Br)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943128 556553533 /nfs/dbraw/zinc/55/35/33/556553533.db2.gz QLAJMGSJKONYTA-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(OC)c(OC)c2)cc1 ZINC000032943146 556553556 /nfs/dbraw/zinc/55/35/56/556553556.db2.gz QLUKQPHEKMASEI-UHFFFAOYSA-N 0 0 486.572 5.024 50 30 biogenic JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Cl)cc2C)cc1 ZINC000032943136 556553592 /nfs/dbraw/zinc/55/35/92/556553592.db2.gz OHFHQINHFXOSII-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2)cc1OCC ZINC000032943149 556553607 /nfs/dbraw/zinc/55/36/07/556553607.db2.gz PPHSYIINLCBNAI-UHFFFAOYSA-N 0 0 470.573 5.406 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Cl)cc2C)cc1 ZINC000032943147 556553620 /nfs/dbraw/zinc/55/36/20/556553620.db2.gz TZLXOTJDNDJKLA-UHFFFAOYSA-N 0 0 474.992 5.969 50 30 JKEARN CCOc1ccc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)CCc2ccccc2)cc1 ZINC000032943140 556553625 /nfs/dbraw/zinc/55/36/25/556553625.db2.gz SPLCFMOZKVAPHC-UHFFFAOYSA-N 0 0 454.574 5.976 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(F)cc1)c1ccc(Br)cc1 ZINC000032943130 556553635 /nfs/dbraw/zinc/55/36/35/556553635.db2.gz ZBLXHYJXBIWNLN-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN COc1ccc(CC(=O)NC(=NCCc2c[nH]c3ccccc23)Nc2ccccc2)cc1OC ZINC000032943080 556553642 /nfs/dbraw/zinc/55/36/42/556553642.db2.gz GQVOWDVUNAIILZ-UHFFFAOYSA-N 0 0 456.546 5.204 50 30 biogenic JKEARN CCOc1ccc(NC(=NC(=O)c2ccc(OCC)cc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943141 556553653 /nfs/dbraw/zinc/55/36/53/556553653.db2.gz KPOHSBHFLBJIFN-UHFFFAOYSA-N 0 0 470.573 5.406 50 30 JKEARN CC(=O)Nc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Cl)cc2C)cc1 ZINC000032943181 556553970 /nfs/dbraw/zinc/55/39/70/556553970.db2.gz BMJVBKVXDDTGIS-UHFFFAOYSA-N 0 0 487.991 5.529 50 30 JKEARN COc1ccccc1NC(=NC(=O)c1ccc(F)c(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943211 556553991 /nfs/dbraw/zinc/55/39/91/556553991.db2.gz PDAZJDYQMYFFES-UHFFFAOYSA-N 0 0 464.928 5.410 50 30 JKEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c[nH]c3ccccc23)cc1OC ZINC000032943220 556554156 /nfs/dbraw/zinc/55/41/56/556554156.db2.gz MIPIHCPITXSMII-UHFFFAOYSA-N 0 0 474.536 5.073 50 30 JKEARN CCOc1ccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943214 556554203 /nfs/dbraw/zinc/55/42/03/556554203.db2.gz VZBZJNZHFZOXEV-UHFFFAOYSA-N 0 0 458.537 5.455 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C(C)C)cc2)cc1OC ZINC000032943357 556554764 /nfs/dbraw/zinc/55/47/64/556554764.db2.gz RINVUMMGZDGANN-UHFFFAOYSA-N 0 0 484.600 5.749 50 30 biogenic JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2CC)cc1 ZINC000032943383 556554772 /nfs/dbraw/zinc/55/47/72/556554772.db2.gz XMGBEHCJMIRUMA-UHFFFAOYSA-N 0 0 454.574 5.570 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1ccc(F)c(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943389 556554793 /nfs/dbraw/zinc/55/47/93/556554793.db2.gz SCYHQWBLSWHBHL-UHFFFAOYSA-N 0 0 462.956 5.963 50 30 JKEARN CC(C)c1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943356 556554805 /nfs/dbraw/zinc/55/48/05/556554805.db2.gz NSNQZFMRWGEYLC-UHFFFAOYSA-N 0 0 458.993 6.385 50 30 JKEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)ccc2C)c1 ZINC000032943332 556554813 /nfs/dbraw/zinc/55/48/13/556554813.db2.gz PTSBMPORWYMFAR-UHFFFAOYSA-N 0 0 470.573 5.243 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1cc(OC)cc(OC)c1)NCCc1c[nH]c2ccccc12 ZINC000032943376 556554815 /nfs/dbraw/zinc/55/48/15/556554815.db2.gz SMQTXJYAPSGBQA-UHFFFAOYSA-N 0 0 470.573 5.188 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(Cl)c2C)cc1 ZINC000032943319 556554821 /nfs/dbraw/zinc/55/48/21/556554821.db2.gz GCWYUUQFTUOTOB-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000032943411 556555117 /nfs/dbraw/zinc/55/51/17/556555117.db2.gz KVNNLSLXAVEPRQ-UHFFFAOYSA-N 0 0 490.991 5.669 50 30 JKEARN COc1cc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)cc(OC)c1 ZINC000032943475 556555342 /nfs/dbraw/zinc/55/53/42/556555342.db2.gz JZPISAJAMHPKMS-UHFFFAOYSA-N 0 0 476.964 5.279 50 30 JKEARN Cc1ccccc1C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Br)c1 ZINC000032943500 556555434 /nfs/dbraw/zinc/55/54/34/556555434.db2.gz FCTKCLPFXBOFDV-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN Cc1cccc(C(=O)N=C(Nc2cc(C)cc(C)c2)N2CCN(Cc3cccc(F)c3)CC2)c1 ZINC000032946201 556560813 /nfs/dbraw/zinc/56/08/13/556560813.db2.gz WAZHDFXAENBUIM-UHFFFAOYSA-N 0 0 458.581 5.177 50 30 JKEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)cc2)N2CCN(Cc3cccc(F)c3)CC2)c1 ZINC000032946304 556561413 /nfs/dbraw/zinc/56/14/13/556561413.db2.gz YZNHCXBSWCOVQI-UHFFFAOYSA-N 0 0 462.544 5.008 50 30 JKEARN C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000032957724 556571188 /nfs/dbraw/zinc/57/11/88/556571188.db2.gz YIKLGGKYGICCCN-ZWKOTPCHSA-N 0 0 497.624 5.224 50 30 JKEARN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000239338847 560040608 /nfs/dbraw/zinc/04/06/08/560040608.db2.gz LHVOTBCQBLBMAB-CUKXKKFNSA-N 0 0 482.705 6.709 50 30 biogenic,in-vitro JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000100561993 560052612 /nfs/dbraw/zinc/05/26/12/560052612.db2.gz IYASPGXQVGMFOY-BVZFJXPGSA-N 0 0 481.976 5.369 50 30 biogenic,in-vitro JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)sc2C1 ZINC000008590796 562942743 /nfs/dbraw/zinc/94/27/43/562942743.db2.gz FCCXHPNFLCAIJK-CQSZACIVSA-N 0 0 488.539 5.082 50 30 JKEARN C=CCn1c(Sc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])nnc1C1CCCCC1 ZINC000008670842 562949243 /nfs/dbraw/zinc/94/92/43/562949243.db2.gz RCBFFUDLWKSACE-UHFFFAOYSA-N 0 0 499.618 5.372 50 30 aggregator JKEARN COc1cc(CN(CCc2c(C)[nH]c3ccc(C)cc32)C(=S)NC(C)(C)C)cc(OC)c1OC ZINC000008683897 562951893 /nfs/dbraw/zinc/95/18/93/562951893.db2.gz CHGKOYRZOJKRGJ-UHFFFAOYSA-N 0 0 483.678 5.940 50 30 JKEARN COc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OC(F)F ZINC000008685530 562952456 /nfs/dbraw/zinc/95/24/56/562952456.db2.gz MAIJIFHMJOBHBL-WLRTZDKTSA-N 0 0 473.497 5.302 50 30 JKEARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000033000668 563110346 /nfs/dbraw/zinc/11/03/46/563110346.db2.gz GCFVVEATDDRLGQ-UHFFFAOYSA-N 0 0 483.515 5.829 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008384331 569589342 /nfs/dbraw/zinc/58/93/42/569589342.db2.gz UEXICHVXOHYMRL-HSZRJFAPSA-N 0 0 486.549 5.854 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC ZINC000008438705 569589767 /nfs/dbraw/zinc/58/97/67/569589767.db2.gz AWPBPUVSNVWYEJ-SANMLTNESA-N 0 0 482.536 5.006 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008440089 569589870 /nfs/dbraw/zinc/58/98/70/569589870.db2.gz IYDYBDFPVWRZSW-HHHXNRCGSA-N 0 0 483.608 6.204 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000008440120 569589997 /nfs/dbraw/zinc/58/99/97/569589997.db2.gz OZXWBGOAEHKFQW-HHHXNRCGSA-N 0 0 469.581 5.859 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000008440132 569590011 /nfs/dbraw/zinc/59/00/11/569590011.db2.gz RVSVIMCBUBREHN-JIPXPUAJSA-N 0 0 465.553 5.091 50 30 JKEARN Cc1ccc2ccccc2c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000008441071 569590111 /nfs/dbraw/zinc/59/01/11/569590111.db2.gz UZXHQBUFGDWKPO-UHFFFAOYSA-N 0 0 485.612 7.480 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000008440827 569590190 /nfs/dbraw/zinc/59/01/90/569590190.db2.gz JEIBICMTVOLSBK-SANMLTNESA-N 0 0 499.950 6.291 50 30 JKEARN Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C(C)(C)C)cc3)c2C#N)c1 ZINC000008441113 569590217 /nfs/dbraw/zinc/59/02/17/569590217.db2.gz OETNSIHASCZQTF-UHFFFAOYSA-N 0 0 491.660 7.624 50 30 JKEARN CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N ZINC000008441126 569590284 /nfs/dbraw/zinc/59/02/84/569590284.db2.gz VZHJHZBYTBLYCE-UHFFFAOYSA-N 0 0 463.606 6.889 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C(C)(C)C)cc3)c2C#N)cc1 ZINC000008441124 569590289 /nfs/dbraw/zinc/59/02/89/569590289.db2.gz DRLKFGVWAVRHCE-UHFFFAOYSA-N 0 0 491.660 7.624 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000008441302 569590291 /nfs/dbraw/zinc/59/02/91/569590291.db2.gz SYNZIXBEHPSWRC-UHFFFAOYSA-N 0 0 479.605 6.725 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 ZINC000008441705 569590392 /nfs/dbraw/zinc/59/03/92/569590392.db2.gz UNGRSTTUHHKJII-QHCPKHFHSA-N 0 0 475.969 5.569 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008441682 569590396 /nfs/dbraw/zinc/59/03/96/569590396.db2.gz IWDMQIXXZKQUFF-RUZDIDTESA-N 0 0 494.572 6.751 50 30 JKEARN CCCOc1ccccc1[C@H]1CC(=O)C2C(=Nc3ccccc3N(C(C)=O)[C@@H]2c2ccc(OC)cc2)C1 ZINC000008445113 569590493 /nfs/dbraw/zinc/59/04/93/569590493.db2.gz PJBRAPMNULBSBF-JPZYQRIQSA-N 0 0 496.607 6.405 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@H]2c1ccc(Cl)cc1 ZINC000008445087 569590570 /nfs/dbraw/zinc/59/05/70/569590570.db2.gz YYPWUTCHPLFURU-SANMLTNESA-N 0 0 456.973 6.793 50 30 JKEARN CCCCOc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccccc3)C2)cc1 ZINC000008445135 569590584 /nfs/dbraw/zinc/59/05/84/569590584.db2.gz HOLOEFBGAKBNJW-XJFCNFDWSA-N 0 0 480.608 6.786 50 30 JKEARN CCN(CC)c1ccc(NC2=C(N(C(C)=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 ZINC000008446452 569590658 /nfs/dbraw/zinc/59/06/58/569590658.db2.gz PCVGNMSGWJDBME-UHFFFAOYSA-N 0 0 453.542 5.289 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3CC)n2)cc1 ZINC000008445855 569590676 /nfs/dbraw/zinc/59/06/76/569590676.db2.gz XDQUQNXSOYBZBS-UHFFFAOYSA-N 0 0 493.632 6.979 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 ZINC000008445848 569590716 /nfs/dbraw/zinc/59/07/16/569590716.db2.gz QAIDLNXTEPLJNZ-UHFFFAOYSA-N 0 0 493.632 7.034 50 30 JKEARN CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008452366 569591085 /nfs/dbraw/zinc/59/10/85/569591085.db2.gz VAAXNBRXBWQGAU-BDOZFWBASA-N 0 0 472.566 5.676 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OCC ZINC000008452986 569591159 /nfs/dbraw/zinc/59/11/59/569591159.db2.gz PUTPADCCFZBWDH-FKHPOCDDSA-N 0 0 495.826 6.134 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C ZINC000008454644 569591477 /nfs/dbraw/zinc/59/14/77/569591477.db2.gz LDTJLMXPRPQLOJ-UEMRFDBISA-N 0 0 466.629 6.526 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000008454641 569591482 /nfs/dbraw/zinc/59/14/82/569591482.db2.gz LDTJLMXPRPQLOJ-IGFGRUROSA-N 0 0 466.629 6.526 50 30 JKEARN O=C(CC(N=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(F)(F)F)c1ccc(Cl)cc1 ZINC000008694809 569593359 /nfs/dbraw/zinc/59/33/59/569593359.db2.gz UGBRELGRBLLNIF-UQQQWYQISA-N 0 0 468.844 5.975 50 30 JKEARN c1ccc(Nc2nc(N=NCc3cccc(Oc4ccccc4)c3)nc(N3CCCCC3)n2)cc1 ZINC000008695512 569593502 /nfs/dbraw/zinc/59/35/02/569593502.db2.gz RHPQWQWIOXABSE-VFCFBJKWSA-N 0 0 465.561 5.844 50 30 JKEARN CCN(CC)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000008695504 569593539 /nfs/dbraw/zinc/59/35/39/569593539.db2.gz LJUGZOUJOZYNCL-ZXVVBBHZSA-N 0 0 452.566 5.651 50 30 JKEARN Clc1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCCCC3)n2)o1 ZINC000008695518 569593628 /nfs/dbraw/zinc/59/36/28/569593628.db2.gz RTFCDNZHFUZJQX-WPWMEQJKSA-N 0 0 473.968 5.965 50 30 JKEARN CC(N=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)c1ccc(Br)cc1 ZINC000008700731 569593699 /nfs/dbraw/zinc/59/36/99/569593699.db2.gz KPLAMNOXPSWBKY-OKCVXOCRSA-N 0 0 474.366 5.957 50 30 JKEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)c1C#N ZINC000057273956 569595508 /nfs/dbraw/zinc/59/55/08/569595508.db2.gz VOHMEQXQXXXFLZ-QGZVFWFLSA-N 0 0 463.632 5.328 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nc3cc(Br)ccc3s2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000008715717 569596360 /nfs/dbraw/zinc/59/63/60/569596360.db2.gz SSVKWPNRMGJHAB-HXUWFJFHSA-N 0 0 491.366 5.842 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(C)c2)c1 ZINC000008715761 569596371 /nfs/dbraw/zinc/59/63/71/569596371.db2.gz GARCEIWWOYNPAD-QHCPKHFHSA-N 0 0 463.917 5.449 50 30 JKEARN COC(=O)c1sc(N=NCc2ccc(OCc3ccc(Br)cc3)c(OC)c2)nc1C ZINC000008717187 569596642 /nfs/dbraw/zinc/59/66/42/569596642.db2.gz IPBTXZHEVYODOM-FOKLQQMPSA-N 0 0 490.379 5.034 50 30 JKEARN Cc1ccc(-c2cc(=O)c3cc(OCC(=O)Nc4sc5c(c4C#N)CCCC5)ccc3o2)cc1 ZINC000008717782 569596768 /nfs/dbraw/zinc/59/67/68/569596768.db2.gz MJBXHBDZKVPLOT-UHFFFAOYSA-N 0 0 470.550 5.598 50 30 JKEARN COC(=O)c1c(C)c(C)sc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000008721692 569598655 /nfs/dbraw/zinc/59/86/55/569598655.db2.gz VTYQTASPNXUJHR-JOOHTTSLSA-N 0 0 493.610 5.316 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccccc3)c(OCC)c2)SC1=S ZINC000008722076 569598828 /nfs/dbraw/zinc/59/88/28/569598828.db2.gz LUGYUUOGLATHOY-OQKWZONESA-N 0 0 455.601 5.320 50 30 JKEARN C=CCC(O)(CC=C)[C@H](CCSC)NC(=S)NC(=O)c1sc2ccccc2c1Cl ZINC000008722780 569599043 /nfs/dbraw/zinc/59/90/43/569599043.db2.gz NILQAGJVVHZKTH-INIZCTEOSA-N 0 0 469.097 5.164 50 30 JKEARN Clc1ccc(COc2ccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)c(Cl)c1 ZINC000008722607 569599096 /nfs/dbraw/zinc/59/90/96/569599096.db2.gz SXDQWILAROUUQF-BIZUNTBRSA-N 0 0 498.413 8.176 50 30 JKEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 ZINC000008733544 569601631 /nfs/dbraw/zinc/60/16/31/569601631.db2.gz 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30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032971682 569603927 /nfs/dbraw/zinc/60/39/27/569603927.db2.gz OKRBJNQZYWZIOR-UHFFFAOYSA-N 0 0 474.392 5.233 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2ccccc2C)cc1OCC ZINC000032971970 569604023 /nfs/dbraw/zinc/60/40/23/569604023.db2.gz KXNZLFMZYBYQQN-UHFFFAOYSA-N 0 0 477.609 5.024 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032972183 569604140 /nfs/dbraw/zinc/60/41/40/569604140.db2.gz GZUGUKPZENLLIC-UHFFFAOYSA-N 0 0 471.964 5.027 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(SC)c2)c(C)n1 ZINC000032972997 569604519 /nfs/dbraw/zinc/60/45/19/569604519.db2.gz QISJBRRSYKWMSD-UHFFFAOYSA-N 0 0 456.015 5.375 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(Cl)c2C)c(C)n1 ZINC000032972844 569604540 /nfs/dbraw/zinc/60/45/40/569604540.db2.gz IVJKGPJAPWAQLB-UHFFFAOYSA-N 0 0 458.393 5.615 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972840 569604594 /nfs/dbraw/zinc/60/45/94/569604594.db2.gz QCYPNYMERBQTPA-UHFFFAOYSA-N 0 0 471.964 5.109 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(Cl)cc2C)c(C)n1 ZINC000032973117 569604614 /nfs/dbraw/zinc/60/46/14/569604614.db2.gz WQUVDOVKLZAMEA-UHFFFAOYSA-N 0 0 452.002 5.578 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(F)c(Cl)c2)c(C)n1 ZINC000032973031 569604616 /nfs/dbraw/zinc/60/46/16/569604616.db2.gz NDVFGYAIXZGQOQ-UHFFFAOYSA-N 0 0 462.356 5.446 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(F)c(Cl)c2)c(C)n1 ZINC000032973034 569604634 /nfs/dbraw/zinc/60/46/34/569604634.db2.gz MOAVMBYXVAWVNX-UHFFFAOYSA-N 0 0 455.965 5.409 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973057 569604649 /nfs/dbraw/zinc/60/46/49/569604649.db2.gz LYNKHZOIZBZHKN-UHFFFAOYSA-N 0 0 475.637 5.614 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(Cl)c2C)c1C ZINC000032973210 569604740 /nfs/dbraw/zinc/60/47/40/569604740.db2.gz SRCNMGPXWGDEHO-UHFFFAOYSA-N 0 0 472.420 5.576 50 30 JKEARN CCOc1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973139 569604758 /nfs/dbraw/zinc/60/47/58/569604758.db2.gz NFYJBYVKGJSFRE-UHFFFAOYSA-N 0 0 468.001 5.013 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2ccc(Br)cc2)c1C ZINC000032973179 569604791 /nfs/dbraw/zinc/60/47/91/569604791.db2.gz DNARRRHQTRNKJD-UHFFFAOYSA-N 0 0 482.426 5.031 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCCc1c(C)nn(CC)c1C ZINC000032973150 569604801 /nfs/dbraw/zinc/60/48/01/569604801.db2.gz OHYAAILCCUHFNA-UHFFFAOYSA-N 0 0 489.664 5.657 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2cccc(SC)c2)c1C ZINC000032973360 569604827 /nfs/dbraw/zinc/60/48/27/569604827.db2.gz WYMDYVZJCXPRHH-UHFFFAOYSA-N 0 0 470.042 5.336 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(Cl)c2)c1C ZINC000032973295 569604845 /nfs/dbraw/zinc/60/48/45/569604845.db2.gz OBCVOXKBGKPBQC-UHFFFAOYSA-N 0 0 458.393 5.267 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(C)cc2)c1C ZINC000032973253 569604850 /nfs/dbraw/zinc/60/48/50/569604850.db2.gz GRXYCJVULIUDKJ-UHFFFAOYSA-N 0 0 459.638 5.566 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(C)c2C)c1C ZINC000032973382 569604860 /nfs/dbraw/zinc/60/48/60/569604860.db2.gz ISCYMQHOWZNNPP-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1ccccc1Cl)NCCc1c(C)nn(CC)c1C ZINC000032973340 569604895 /nfs/dbraw/zinc/60/48/95/569604895.db2.gz XNQFFAPWTMSMTA-UHFFFAOYSA-N 0 0 452.002 5.176 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(F)c2)c1C ZINC000032973403 569604993 /nfs/dbraw/zinc/60/49/93/569604993.db2.gz XDPODHKLKVPZKB-UHFFFAOYSA-N 0 0 463.601 5.397 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(F)c(Cl)c2)c1C ZINC000032973394 569604995 /nfs/dbraw/zinc/60/49/95/569604995.db2.gz DQTWILGSOPQNOB-UHFFFAOYSA-N 0 0 476.383 5.406 50 30 JKEARN CCCCc1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984296 569607382 /nfs/dbraw/zinc/60/73/82/569607382.db2.gz YNDFYRCIDDPLNA-UHFFFAOYSA-N 0 0 461.583 6.078 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984304 569607384 /nfs/dbraw/zinc/60/73/84/569607384.db2.gz BQUTXGWFMWPPFL-UHFFFAOYSA-N 0 0 451.569 5.457 50 30 JKEARN O=C(c1ccccc1)C1=CN(c2ccc(OCc3ccccc3)cc2)c2cc(F)ccc2S1(=O)=O ZINC000032984329 569607410 /nfs/dbraw/zinc/60/74/10/569607410.db2.gz BNCZKQCTFPTXDV-UHFFFAOYSA-N 0 0 485.536 6.054 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984216 569607418 /nfs/dbraw/zinc/60/74/18/569607418.db2.gz BUTAXGAGRYXTRG-UHFFFAOYSA-N 0 0 493.890 6.017 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984317 569607441 /nfs/dbraw/zinc/60/74/41/569607441.db2.gz OKMBMHOAFRMWTL-UHFFFAOYSA-N 0 0 474.365 6.042 50 30 JKEARN CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984458 569607495 /nfs/dbraw/zinc/60/74/95/569607495.db2.gz AECKAKUUKHBQMS-UHFFFAOYSA-N 0 0 495.528 5.051 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984420 569607507 /nfs/dbraw/zinc/60/75/07/569607507.db2.gz QZDJSWVXWDPERA-UHFFFAOYSA-N 0 0 499.563 6.885 50 30 JKEARN CC(C)c1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984389 569607510 /nfs/dbraw/zinc/60/75/10/569607510.db2.gz JEEMGPIVBWLCJJ-UHFFFAOYSA-N 0 0 455.938 6.252 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(OCC)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984450 569607519 /nfs/dbraw/zinc/60/75/19/569607519.db2.gz ZJUGXTFOSCWRSC-UHFFFAOYSA-N 0 0 467.518 5.273 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984451 569607529 /nfs/dbraw/zinc/60/75/29/569607529.db2.gz QZDSYXUFQMVXOT-UHFFFAOYSA-N 0 0 469.559 5.596 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(OCc4ccccc4)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984346 569607555 /nfs/dbraw/zinc/60/75/55/569607555.db2.gz KNYFESFGNWDHQU-UHFFFAOYSA-N 0 0 499.563 6.363 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984434 569607559 /nfs/dbraw/zinc/60/75/59/569607559.db2.gz PGKJVCPWBHKCNL-UHFFFAOYSA-N 0 0 486.362 5.855 50 30 JKEARN COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc1OC ZINC000032984416 569607565 /nfs/dbraw/zinc/60/75/65/569607565.db2.gz NWKHDVUWDVIAMX-UHFFFAOYSA-N 0 0 467.518 5.109 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984462 569607605 /nfs/dbraw/zinc/60/76/05/569607605.db2.gz JMNIEZUHVZMRCE-UHFFFAOYSA-N 0 0 457.910 5.528 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(OC)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984466 569607652 /nfs/dbraw/zinc/60/76/52/569607652.db2.gz GPCPULJLFVMSSV-UHFFFAOYSA-N 0 0 487.936 5.536 50 30 JKEARN CCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2ccccc21 ZINC000060272269 569608626 /nfs/dbraw/zinc/60/86/26/569608626.db2.gz DQCSUFSUVJDOBT-UHFFFAOYSA-N 0 0 482.797 9.579 50 30 JKEARN CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2ccc(C=O)cc2[N+](=O)[O-])cc1 ZINC000060291362 569608633 /nfs/dbraw/zinc/60/86/33/569608633.db2.gz GOBXXSMKFPJVEM-NVQSTNCTSA-N 0 0 494.680 9.350 50 30 JKEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3cc(Cl)ccc3Cl)C(=O)c3ccccc32)cc1 ZINC000062491902 569610858 /nfs/dbraw/zinc/61/08/58/569610858.db2.gz SCZYGZWJAVXWIK-SGWCAAJKSA-N 0 0 485.392 5.926 50 30 JKEARN COc1cc(C#N)ccc1OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 ZINC000062573818 569611425 /nfs/dbraw/zinc/61/14/25/569611425.db2.gz NXRUPCXDNBJTQH-UHFFFAOYSA-N 0 0 478.483 5.385 50 30 JKEARN CCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2O[C@@H]1c1ccccc1C#N ZINC000032998170 569612136 /nfs/dbraw/zinc/61/21/36/569612136.db2.gz CQAHFZLJNFJQFE-OAQYLSRUSA-N 0 0 451.939 5.010 50 30 JKEARN CCC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n([C@@H](CC)C(=O)Nc2cccc(C#N)c2)c1=O ZINC000033012246 569617394 /nfs/dbraw/zinc/61/73/94/569617394.db2.gz SLOQSHDLTOAVLL-DEOSSOPVSA-N 0 0 493.567 5.182 50 30 JKEARN C=CCc1cccc([C@@H]2OC(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)=NN2C(C)=O)c1O ZINC000064567362 569619679 /nfs/dbraw/zinc/61/96/79/569619679.db2.gz PRNBHALOLWAULO-SANMLTNESA-N 0 0 475.932 5.266 50 30 JKEARN C=CCc1cccc([C@@H]2OC(c3cccc(NC(=O)c4ccc(Cl)cc4)c3)=NN2C(C)=O)c1O ZINC000064567364 569619682 /nfs/dbraw/zinc/61/96/82/569619682.db2.gz KWWPMWGVTCSGHI-SANMLTNESA-N 0 0 475.932 5.266 50 30 JKEARN C=CCc1cccc(C2=NN(C(C)=O)[C@@H](c3cccc(NC(=O)c4ccccc4C)c3)O2)c1OC(C)=O ZINC000064567840 569619929 /nfs/dbraw/zinc/61/99/29/569619929.db2.gz ICRLKYPAMYXGRI-GDLZYMKVSA-N 0 0 497.551 5.140 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2Cl)ccc1O ZINC000033026403 569621125 /nfs/dbraw/zinc/62/11/25/569621125.db2.gz DKMPHGIKKJLUEJ-DMZKTXOQSA-N 0 0 471.340 5.962 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2Cl)ccc1O ZINC000033026400 569621193 /nfs/dbraw/zinc/62/11/93/569621193.db2.gz DKMPHGIKKJLUEJ-XMHCIUCPSA-N 0 0 471.340 5.962 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)c(Cl)c2)ccc1O ZINC000033026411 569621197 /nfs/dbraw/zinc/62/11/97/569621197.db2.gz CIRZAMUAPVUWCP-FPTDNZKUSA-N 0 0 471.340 5.962 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC ZINC000033334188 569624817 /nfs/dbraw/zinc/62/48/17/569624817.db2.gz YJWNXWKHEXDROU-FULLSBAXSA-N 0 0 461.521 5.114 50 30 JKEARN Cc1ccc(-c2nc3sc(N4CCN(Cc5ccc(C#N)cc5)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746738 569625683 /nfs/dbraw/zinc/62/56/83/569625683.db2.gz DTCWJOWIUHALED-UHFFFAOYSA-N 0 0 497.672 5.315 50 30 JKEARN N#Cc1ccc(CN2CCN(c3nn4c(nc(-c5ccccc5)c4NC4CCCC4)s3)CC2)cc1 ZINC000064746749 569625756 /nfs/dbraw/zinc/62/57/56/569625756.db2.gz HYXQYKLVSRPAQW-UHFFFAOYSA-N 0 0 483.645 5.006 50 30 JKEARN Cc1ccc(-c2nc3sc(N4CCN(Cc5cccc(C#N)c5)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746740 569625802 /nfs/dbraw/zinc/62/58/02/569625802.db2.gz UVKRQKNSUHWWGB-UHFFFAOYSA-N 0 0 497.672 5.315 50 30 JKEARN CC(C)(C)Nc1c(-c2cccc(F)c2)nc2sc(N3CCN(Cc4cccc(C#N)c4)CC3)nn21 ZINC000064746783 569625813 /nfs/dbraw/zinc/62/58/13/569625813.db2.gz DRNARRQCAMYYTJ-UHFFFAOYSA-N 0 0 489.624 5.001 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033467925 569626646 /nfs/dbraw/zinc/62/66/46/569626646.db2.gz CEZRRQHGAWUKIN-CIAFOILYSA-N 0 0 492.469 5.196 50 30 JKEARN N#Cc1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C\c2ccccc2)CC3)c1 ZINC000033503017 569627134 /nfs/dbraw/zinc/62/71/34/569627134.db2.gz YOWNIHRMUAAXEH-QNGOZBTKSA-N 0 0 459.505 5.389 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(Cl)cc2)cc1C ZINC000064775564 569627590 /nfs/dbraw/zinc/62/75/90/569627590.db2.gz GIATVZDJNZFRIZ-XMMPIXPASA-N 0 0 474.992 6.064 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2ccc(C(F)(F)F)cc2)C1 ZINC000064775557 569627593 /nfs/dbraw/zinc/62/75/93/569627593.db2.gz JDZGOIMFAOXLKN-QFIPXVFZSA-N 0 0 480.490 5.812 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2cccc(C)c2)cc1 ZINC000064775597 569627703 /nfs/dbraw/zinc/62/77/03/569627703.db2.gz DQFZMQMPRPVEGB-VWLOTQADSA-N 0 0 470.573 5.501 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(C)c(C)c3)cnn21 ZINC000064775569 569627757 /nfs/dbraw/zinc/62/77/57/569627757.db2.gz XAQUXEMNKAXEAA-VWLOTQADSA-N 0 0 470.573 5.419 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1sc2ncccc2c1N ZINC000064794645 569629957 /nfs/dbraw/zinc/62/99/57/569629957.db2.gz NABWKQYYSMJZRC-UHFFFAOYSA-N 0 0 491.429 5.361 50 30 JKEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1OCC ZINC000064798482 569630636 /nfs/dbraw/zinc/63/06/36/569630636.db2.gz JVUQXJWVYBYEDT-IBGZPJMESA-N 0 0 483.611 5.327 50 30 JKEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(Cl)cc3)csc21 ZINC000064798808 569630814 /nfs/dbraw/zinc/63/08/14/569630814.db2.gz XFUZVDLXFRZHBH-QGZVFWFLSA-N 0 0 490.002 5.282 50 30 JKEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 ZINC000064798838 569630860 /nfs/dbraw/zinc/63/08/60/569630860.db2.gz FQCCKGJYUSNSHR-GOSISDBHSA-N 0 0 459.976 5.273 50 30 JKEARN CCOc1cc(/C=C2\CN(Cc3ccccc3)C/C(=C/c3ccc(O)c(OCC)c3)C2=O)ccc1O ZINC000033737321 569632887 /nfs/dbraw/zinc/63/28/87/569632887.db2.gz GANQFUVOSAQNKO-WJVNUPORSA-N 0 0 485.580 5.447 50 30 JKEARN C=CCc1ccccc1OCCOc1ccccc1/C=C1/C(=O)N=C2SC(C(C)C)=NN2C1=N ZINC000033777694 569634416 /nfs/dbraw/zinc/63/44/16/569634416.db2.gz LZVUHAPCUKUDOZ-HDEFISEGSA-N 0 0 474.586 5.148 50 30 JKEARN CCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000033891275 569636997 /nfs/dbraw/zinc/63/69/97/569636997.db2.gz XBHHYMRFRYYHFR-FPOGMNQUSA-N 0 0 461.587 5.491 50 30 JKEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@]12C[C@@H]1CCCC[C@]1(O)O[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000033911850 569637412 /nfs/dbraw/zinc/63/74/12/569637412.db2.gz RQSSZUNRONENJF-GSUJIKEXSA-N 0 0 478.501 5.276 50 30 JKEARN COc1c2c(cc3c1[C@@H](CC(=O)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 ZINC000033916355 569637613 /nfs/dbraw/zinc/63/76/13/569637613.db2.gz MURVJQSDIIPTEC-GTTGMRKWSA-N 0 0 479.661 6.721 50 30 biogenic JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000033932445 569638047 /nfs/dbraw/zinc/63/80/47/569638047.db2.gz CTBCVCBQDBCCCY-FDJUKIRMSA-N 0 0 481.614 5.469 50 30 JKEARN CCCCCCCCCCCC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12 ZINC000064859039 569639024 /nfs/dbraw/zinc/63/90/24/569639024.db2.gz ZJZPELRZWMRYGW-RUHGTMQNSA-N 0 0 467.782 8.857 50 30 in-vitro JKEARN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F ZINC000033957393 569639460 /nfs/dbraw/zinc/63/94/60/569639460.db2.gz MZASFPZPUCODOP-PAUUXGRDSA-N 0 0 462.462 6.419 50 30 JKEARN COc1cc(OC)cc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000034377945 569640101 /nfs/dbraw/zinc/64/01/01/569640101.db2.gz GXOKDNKZGJKLEZ-ZONZVBGPSA-N 0 0 479.511 5.127 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccccc2Cl)cc1 ZINC000064873976 569641278 /nfs/dbraw/zinc/64/12/78/569641278.db2.gz VQJQNBGMGKSNBY-DEOSSOPVSA-N 0 0 490.991 5.846 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000064873962 569641288 /nfs/dbraw/zinc/64/12/88/569641288.db2.gz XBEWCGRSMPDICY-JOCHJYFZSA-N 0 0 481.383 6.100 50 30 JKEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(Cl)cc1Cl ZINC000064874230 569641332 /nfs/dbraw/zinc/64/13/32/569641332.db2.gz UBWMVWKNDFBVND-OAQYLSRUSA-N 0 0 453.329 5.464 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@H]2c1c(Cl)cccc1Cl ZINC000064874062 569641337 /nfs/dbraw/zinc/64/13/37/569641337.db2.gz WNELXEPFFUJSCI-QFIPXVFZSA-N 0 0 481.383 6.100 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccccc3)cnn21 ZINC000064874051 569641364 /nfs/dbraw/zinc/64/13/64/569641364.db2.gz HVQWKMROGNXGTK-XMMPIXPASA-N 0 0 456.546 5.192 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1cccc(Cl)c1 ZINC000064874120 569641398 /nfs/dbraw/zinc/64/13/98/569641398.db2.gz NGIRECBEORVGCA-NRFANRHFSA-N 0 0 453.329 5.464 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1OC ZINC000064874040 569641408 /nfs/dbraw/zinc/64/14/08/569641408.db2.gz CHHZPHVDKPDKSZ-RUZDIDTESA-N 0 0 486.572 5.119 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2c(Cl)cccc2Cl)cc1 ZINC000064874245 569641502 /nfs/dbraw/zinc/64/15/02/569641502.db2.gz IGFQEDQQOZDFKS-QHCPKHFHSA-N 0 0 497.382 5.863 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000064874234 569641517 /nfs/dbraw/zinc/64/15/17/569641517.db2.gz OAKHGRFFSJHAJU-JOCHJYFZSA-N 0 0 467.356 5.773 50 30 JKEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)n2)CC1 ZINC000034717254 569652086 /nfs/dbraw/zinc/65/20/86/569652086.db2.gz PTLSHDYRNKLISX-UHFFFAOYSA-N 0 0 488.440 5.640 50 30 JKEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4ccccc4Cl)cc3Cl)n2)CC1 ZINC000034717489 569652129 /nfs/dbraw/zinc/65/21/29/569652129.db2.gz YCYRHKWSLGJKOW-UHFFFAOYSA-N 0 0 488.440 5.640 50 30 JKEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c2c1 ZINC000065034403 569652698 /nfs/dbraw/zinc/65/26/98/569652698.db2.gz DVEYOZCYMWYVHV-UHFFFAOYSA-N 0 0 452.480 5.543 50 30 JKEARN CC[C@H](C(=O)Nc1ccc(N2CCCN(Cc3cccc(C#N)c3)C2=O)cc1)c1ccccc1 ZINC000034734332 569653585 /nfs/dbraw/zinc/65/35/85/569653585.db2.gz OTYVDNXRBVINSE-SANMLTNESA-N 0 0 452.558 5.523 50 30 JKEARN C=CCNC(=O)Nc1cc(C)ccc1N1CCCN(Cc2cccc(OC(F)(F)F)c2)C1=O ZINC000034737405 569654393 /nfs/dbraw/zinc/65/43/93/569654393.db2.gz BIQPPASGDAKWGW-UHFFFAOYSA-N 0 0 462.472 5.033 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(OC(F)(F)F)c1)Nc1ccccc1N2 ZINC000034871125 569668468 /nfs/dbraw/zinc/66/84/68/569668468.db2.gz JHNCCUATCNKAHW-AVRWGWEMSA-N 0 0 450.460 6.565 50 30 JKEARN C=CCOc1ccc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1OCC ZINC000034904214 569670091 /nfs/dbraw/zinc/67/00/91/569670091.db2.gz PLANBKCILYXXLU-NDENLUEZSA-N 0 0 464.370 6.193 50 30 JKEARN C[C@@H](CC12CC3CC(CC(C3)C1)C2)[NH+]=C(NCCc1ccccc1)Nc1ccc(C(=O)[O-])cc1 ZINC000065304880 569671457 /nfs/dbraw/zinc/67/14/57/569671457.db2.gz ZCSHHSSWHSZOSV-IQLHJDJVSA-N 0 0 459.634 5.980 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(CCCC)cc2)nc2nc(N3CCCCC3)sc2c1=O ZINC000065320177 569674518 /nfs/dbraw/zinc/67/45/18/569674518.db2.gz LGJGHDSIVHGWNV-UHFFFAOYSA-N 0 0 497.690 5.103 50 30 JKEARN CCOc1cc(/C=C2/CCC/C(=C/c3cc(Cl)c(O)c(OCC)c3)C2=O)cc(Cl)c1O ZINC000035112236 569675152 /nfs/dbraw/zinc/67/51/52/569675152.db2.gz UBNIWCQGNMPLDO-JCDHFMOQSA-N 0 0 463.357 6.422 50 30 JKEARN CCc1ccc(-c2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3SCCC#N)n[nH]2)cc1 ZINC000065453184 569675397 /nfs/dbraw/zinc/67/53/97/569675397.db2.gz PLVBJHZCXICUIQ-UHFFFAOYSA-N 0 0 491.564 5.789 50 30 JKEARN Cc1ccc(NC(=N[C@@H](C)c2ccccc2)C(=N[C@@H](C)c2ccccc2)Nc2ccc(C)cc2)cc1 ZINC000035131348 569675574 /nfs/dbraw/zinc/67/55/74/569675574.db2.gz VSQPXAOSEZHHEW-UIOOFZCWSA-N 0 0 474.652 7.765 50 30 JKEARN COc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@@H]2C1(C#N)C#N ZINC000035191469 569677907 /nfs/dbraw/zinc/67/79/07/569677907.db2.gz JPHLDGAIHDSNEY-TWJOJJKGSA-N 0 0 465.940 5.633 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1CN(C)CC(=O)OCC ZINC000035361937 569682287 /nfs/dbraw/zinc/68/22/87/569682287.db2.gz ZWANHAMRZWYVDW-RXDRQECZSA-N 0 0 459.627 5.159 50 30 biogenic JKEARN COc1cccc(Cn2c(SCc3cccc(C#N)c3)nc3c4ccccc4oc3c2=O)c1 ZINC000067259838 569682444 /nfs/dbraw/zinc/68/24/44/569682444.db2.gz LLSFBBFTTXITNO-UHFFFAOYSA-N 0 0 453.523 5.364 50 30 JKEARN Cc1ccc(CN2c3ccccc3-c3nc(SCc4cccc(C#N)c4)ncc3S2(=O)=O)cc1 ZINC000067260163 569682479 /nfs/dbraw/zinc/68/24/79/569682479.db2.gz RUWRRQFCPCTLFS-UHFFFAOYSA-N 0 0 484.606 5.325 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000035394295 569687269 /nfs/dbraw/zinc/68/72/69/569687269.db2.gz QNGWCMOPCOAGFS-FSSWDIPSSA-N 0 0 478.365 5.605 50 30 JKEARN CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000068575473 569691216 /nfs/dbraw/zinc/69/12/16/569691216.db2.gz DRLDSHOYANTUND-UHFFFAOYSA-N 0 0 492.125 5.559 50 30 JKEARN COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000068575470 569691245 /nfs/dbraw/zinc/69/12/45/569691245.db2.gz CFNCFMKWDPDIPT-UHFFFAOYSA-N 0 0 478.098 5.169 50 30 JKEARN O=C(Nc1nc2ccccc2s1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068573765 569691270 /nfs/dbraw/zinc/69/12/70/569691270.db2.gz LRXXUGREWIFGQQ-VIFPVBQESA-N 0 0 462.240 5.270 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1c(=O)n(C)c2ccc(Br)cc2c1-c1ccccc1 ZINC000069351893 569692731 /nfs/dbraw/zinc/69/27/31/569692731.db2.gz TUWOLYIPKTWZKD-NTCAYCPXSA-N 0 0 474.354 5.873 50 30 JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000070665652 569695448 /nfs/dbraw/zinc/69/54/48/569695448.db2.gz HJPRFXLYHWGFAI-SJXNEZOZSA-N 0 0 470.782 9.418 50 30 biogenic JKEARN O=C(Nc1cccc(Cl)c1)ON=c1oc2cc3c(cc2c2c1CCC2)CCC1(CCCCC1)O3 ZINC000070655956 569695494 /nfs/dbraw/zinc/69/54/94/569695494.db2.gz ZTCSQLBBUKDWNP-QCWLDUFUSA-N 0 0 478.976 6.667 50 30 JKEARN CCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000070697390 569695801 /nfs/dbraw/zinc/69/58/01/569695801.db2.gz LSIDWNBKDSCZRU-RJTWTVPHSA-N 0 0 470.738 8.207 50 30 biogenic JKEARN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070698515 569695814 /nfs/dbraw/zinc/69/58/14/569695814.db2.gz PZYWOHJGXDTOSP-XISGTKFRSA-N 0 0 482.793 9.418 50 30 biogenic JKEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCCC(C)C)nc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000035450667 569696726 /nfs/dbraw/zinc/69/67/26/569696726.db2.gz JGYJXFGXIXLUMV-FQEVSTJZSA-N 0 0 483.634 5.126 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S/C1=N\c1ccc(C)c(C)c1 ZINC000071405291 569697208 /nfs/dbraw/zinc/69/72/08/569697208.db2.gz HPOQTWRKSTXAKN-FGGSVNHKSA-N 0 0 462.402 5.757 50 30 JKEARN COC(=O)C#Cc1ccc(/C=C\c2ccc3ccc(/C=C\c4ccc(C#CC(=O)OC)cc4)cc3c2)cc1 ZINC000071787030 569698252 /nfs/dbraw/zinc/69/82/52/569698252.db2.gz CORILWMIICKRRA-XSYHWHKQSA-N 0 0 496.562 6.230 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@@](C)(CC[C@@H]5C(C)(C)[C@H](O)CC[C@]45C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000071932317 569699241 /nfs/dbraw/zinc/69/92/41/569699241.db2.gz PNXIHWXLABLWJD-WGTPWOHMSA-N 0 0 482.705 6.421 50 30 biogenic JKEARN C#Cc1cccc(N(Cc2ccco2)C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)c1 ZINC000072240585 569701068 /nfs/dbraw/zinc/70/10/68/569701068.db2.gz UJXUXKSYULYBDX-BUHFOSPRSA-N 0 0 485.540 5.788 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=S)N/C=C1/C(=O)C=C(C)OC1=O ZINC000073296680 569704415 /nfs/dbraw/zinc/70/44/15/569704415.db2.gz XQPCPPBMCSAKAG-LNVKXUELSA-N 0 0 464.716 6.626 50 30 JKEARN COc1ccc(OC)c([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)c1 ZINC000035671873 569706399 /nfs/dbraw/zinc/70/63/99/569706399.db2.gz CMZZNIRKDIWORA-HSZRJFAPSA-N 0 0 496.995 5.435 50 30 JKEARN Cn1c(=O)c(C(=O)/C=C/c2cccc3ncccc23)c(-c2ccccc2)c2ccc(Cl)cc21 ZINC000079047274 569706853 /nfs/dbraw/zinc/70/68/53/569706853.db2.gz HZBPDOKGWAOWQB-NTCAYCPXSA-N 0 0 450.925 6.303 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c(Br)cc1O ZINC000083313593 569708572 /nfs/dbraw/zinc/70/85/72/569708572.db2.gz LPGDHWBNIJGIGM-YNMBWQPYSA-N 0 0 473.392 5.710 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2cc(Cl)c(O)c(OC)c2)C(=O)N1c1ccccc1CC ZINC000083313486 569708614 /nfs/dbraw/zinc/70/86/14/569708614.db2.gz UVKZDRXJKSDYRQ-NWEZUEQQSA-N 0 0 493.028 6.988 50 30 JKEARN O=C(O/C(=C(\C(=O)c1ccccc1)c1nc2ccccc2s1)c1ccccc1)c1ccccc1 ZINC000085397590 569710259 /nfs/dbraw/zinc/71/02/59/569710259.db2.gz HLMBALKKCNUCKR-IMVLJIQESA-N 0 0 461.542 6.905 50 30 JKEARN N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CC[C@H](c1ccccc1)C2 ZINC000085413341 569710645 /nfs/dbraw/zinc/71/06/45/569710645.db2.gz NMWITSSVZVFDLE-FQEVSTJZSA-N 0 0 482.634 6.080 50 30 JKEARN CC[C@H](SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1ccccc1C#N ZINC000085417037 569710681 /nfs/dbraw/zinc/71/06/81/569710681.db2.gz DWSFCWYSMAUETD-ICBIFTLVSA-N 0 0 466.566 5.452 50 30 JKEARN CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC ZINC000085590794 569711041 /nfs/dbraw/zinc/71/10/41/569711041.db2.gz TZXYSEYEGNHPQI-UHFFFAOYSA-N 0 0 452.808 10.712 50 30 JKEARN CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000085613199 569711226 /nfs/dbraw/zinc/71/12/26/569711226.db2.gz LTSJTDDQUOUKJT-XTQSDGFTSA-N 0 0 460.699 8.696 50 30 JKEARN C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCOc3cccc(C)c3)n2)cc1 ZINC000094992845 569721445 /nfs/dbraw/zinc/72/14/45/569721445.db2.gz BCGYYYSVANYJQR-UHFFFAOYSA-N 0 0 470.516 6.683 50 30 JKEARN CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000094979091 569721457 /nfs/dbraw/zinc/72/14/57/569721457.db2.gz YPJIXVIHRPTUOE-RUZDIDTESA-N 0 0 491.563 5.116 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC(=O)c2ccccc2F)c1 ZINC000095483772 569725173 /nfs/dbraw/zinc/72/51/73/569725173.db2.gz CURLZKDZNPYJPR-VWLOTQADSA-N 0 0 493.534 6.823 50 30 JKEARN COc1cc(/C=C2/CN(CC3CC3)C/C(=C/c3cc(Cl)c(O)c(OC)c3)C2=O)cc(Cl)c1O ZINC000095535909 569725622 /nfs/dbraw/zinc/72/56/22/569725622.db2.gz DIIGHKVINQRUDW-OYUQAUEZSA-N 0 0 490.383 5.184 50 30 JKEARN Cn1cccc1C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095537657 569726069 /nfs/dbraw/zinc/72/60/69/569726069.db2.gz MKHGTQICNLDBHR-FZXKJZBHSA-N 0 0 469.201 5.054 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4ccc(C#N)cc4)cccn3c2=O)nn1-c1ccccc1Cl ZINC000035911314 569726537 /nfs/dbraw/zinc/72/65/37/569726537.db2.gz NPDSPQJMSGOMRD-UHFFFAOYSA-N 0 0 481.943 5.268 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4ccccc4C#N)cccn3c2=O)nn1-c1ccc(C)cc1C ZINC000035911402 569726654 /nfs/dbraw/zinc/72/66/54/569726654.db2.gz CFFDQOYMSWKCDV-UHFFFAOYSA-N 0 0 475.552 5.232 50 30 JKEARN Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 ZINC000095681808 569728614 /nfs/dbraw/zinc/72/86/14/569728614.db2.gz OXJVZWUUXGCJLH-UHFFFAOYSA-N 0 0 486.274 5.142 50 30 JKEARN N#Cc1c(OCC(F)(F)F)ccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1OCC(F)(F)F ZINC000095660900 569728463 /nfs/dbraw/zinc/72/84/63/569728463.db2.gz SVUZEBYCAHSEGT-UHFFFAOYSA-N 0 0 486.290 5.712 50 30 JKEARN CCCCCCCN1C(=O)/C(=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000095670889 569728453 /nfs/dbraw/zinc/72/84/53/569728453.db2.gz NROJSIUEJVGSRR-MRCUWXFGSA-N 0 0 471.047 6.433 50 30 JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)Br ZINC000095686725 569728573 /nfs/dbraw/zinc/72/85/73/569728573.db2.gz AWVFMOQHHHUYSE-UHFFFAOYSA-N 0 0 480.949 5.576 50 30 JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H]1CO1 ZINC000095681671 569728591 /nfs/dbraw/zinc/72/85/91/569728591.db2.gz HMXSIEIEXLGIET-GSVOUGTGSA-N 0 0 476.126 5.785 50 30 JKEARN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@H]1CO1 ZINC000095681699 569728597 /nfs/dbraw/zinc/72/85/97/569728597.db2.gz AVKVPTNDWAGIMH-BYPYZUCNSA-N 0 0 488.162 5.114 50 30 JKEARN COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095704656 569728602 /nfs/dbraw/zinc/72/86/02/569728602.db2.gz QCBHWKUFEGRZSV-UHFFFAOYSA-N 0 0 499.251 7.023 50 30 JKEARN C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000095681704 569728618 /nfs/dbraw/zinc/72/86/18/569728618.db2.gz QXDKTLFTMZTCKT-UHFFFAOYSA-N 0 0 486.146 5.428 50 30 JKEARN FC(F)(F)c1cc(/N=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000095696369 569728626 /nfs/dbraw/zinc/72/86/26/569728626.db2.gz VBWILCLFNCBKNE-UHFFFAOYSA-N 0 0 469.229 7.873 50 30 JKEARN FC(F)(F)c1cc(NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000095742751 569728757 /nfs/dbraw/zinc/72/87/57/569728757.db2.gz FYZPZDNZEGWIFT-UHFFFAOYSA-N 0 0 456.230 7.201 50 30 JKEARN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC(C=O)=C(O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000095949899 569731461 /nfs/dbraw/zinc/73/14/61/569731461.db2.gz UUNHONFHQDYGRZ-XSCXSHDKSA-N 0 0 496.732 7.582 50 30 JKEARN Cn1c(=O)c(C(=O)/C=C\c2cccc3ncccc23)c(-c2ccccc2)c2ccc(Cl)cc21 ZINC000096055671 569732584 /nfs/dbraw/zinc/73/25/84/569732584.db2.gz HZBPDOKGWAOWQB-QINSGFPZSA-N 0 0 450.925 6.303 50 30 JKEARN C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1OC ZINC000096114659 569733682 /nfs/dbraw/zinc/73/36/82/569733682.db2.gz DPWUDMTXQXNJJE-IGKIAQTJSA-N 0 0 483.520 5.288 50 30 biogenic JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1C)C(Cl)(Cl)Cl ZINC000097950762 569747179 /nfs/dbraw/zinc/74/71/79/569747179.db2.gz XGUDXQFPCMDMGE-XMMPIXPASA-N 0 0 491.975 8.619 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1C)C(Cl)(Cl)Cl ZINC000097950799 569747186 /nfs/dbraw/zinc/74/71/86/569747186.db2.gz LMFKZXKXGQGZRG-JOCHJYFZSA-N 0 0 463.921 7.921 50 30 JKEARN C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(occ(-c5ccc(O)cc5)c4=O)c32)cc1 ZINC000096221476 569738784 /nfs/dbraw/zinc/73/87/84/569738784.db2.gz COTCIQINRUDRTE-JOCHJYFZSA-N 0 0 454.478 5.562 50 30 biogenic JKEARN C=C(C)COc1cc([C@@H]2CC(=O)Oc3ccc4c(occ(-c5ccc(O)cc5)c4=O)c32)ccc1OC ZINC000096221797 569739264 /nfs/dbraw/zinc/73/92/64/569739264.db2.gz YMSHAWMDBIAYCP-NRFANRHFSA-N 0 0 484.504 5.570 50 30 biogenic JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Br)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000096568881 569741398 /nfs/dbraw/zinc/74/13/98/569741398.db2.gz BQFYSWDBPHKPHY-SDHSZQHLSA-N 0 0 480.365 5.733 50 30 JKEARN N#C[C@@H]1[C@H](c2cccc(Cl)c2)[C@@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3cc(O)ccc3N21 ZINC000096576542 569741534 /nfs/dbraw/zinc/74/15/34/569741534.db2.gz IKSBERCFQDGQQM-QUUPDEESSA-N 0 0 451.913 5.330 50 30 JKEARN N#C[C@@H]1[C@H](c2cccc(Cl)c2)[C@@](C#N)(C(=O)c2ccccc2)[C@@H]2C=Cc3cc(O)ccc3N12 ZINC000096576540 569741542 /nfs/dbraw/zinc/74/15/42/569741542.db2.gz IKSBERCFQDGQQM-AQCTUAEDSA-N 0 0 451.913 5.330 50 30 JKEARN Cc1ccc(C(=O)CSc2c(C#N)cnc(-c3ccc(Br)cc3)c2-c2ccccc2)cc1 ZINC000096592492 569742037 /nfs/dbraw/zinc/74/20/37/569742037.db2.gz GXXVKUWUDSYGMU-UHFFFAOYSA-N 0 0 499.433 7.333 50 30 JKEARN CCOc1ccc(N=C2S[C@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2CC)cc1 ZINC000096593678 569742153 /nfs/dbraw/zinc/74/21/53/569742153.db2.gz KDGLADFQMVHVDZ-SFHVURJKSA-N 0 0 497.951 5.233 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000096602622 569742628 /nfs/dbraw/zinc/74/26/28/569742628.db2.gz APGRJOUYXUUVPK-QFIPXVFZSA-N 0 0 489.925 5.997 50 30 JKEARN CN(C)c1ccc(-n2cccc2/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1 ZINC000096793076 569743085 /nfs/dbraw/zinc/74/30/85/569743085.db2.gz IGLARKWQZKOTRS-AJGXWLHTSA-N 0 0 468.582 5.941 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N/c1ccc(OCC)cc1 ZINC000096936327 569743833 /nfs/dbraw/zinc/74/38/33/569743833.db2.gz CVJCVTRIEYFUKY-YUBLGUFESA-N 0 0 466.990 7.013 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3ccc(N(CC)CC)cc3OC)C(=O)N2CC)cc1 ZINC000096936303 569743877 /nfs/dbraw/zinc/74/38/77/569743877.db2.gz WEIKIKDSIGUYGJ-IVCURSBOSA-N 0 0 453.608 5.564 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)S/C1=N/c1ccc(OCC)cc1 ZINC000096936305 569743884 /nfs/dbraw/zinc/74/38/84/569743884.db2.gz CSLLDBMNKRVZBC-XKWKWDCESA-N 0 0 497.620 6.550 50 30 JKEARN COc1cc(Br)cc(/C=N\c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O ZINC000097137930 569744576 /nfs/dbraw/zinc/74/45/76/569744576.db2.gz DVWJJDKSDPNFBG-ZRGSRPPYSA-N 0 0 482.403 5.405 50 30 JKEARN O=C(/C=C\c1ccc(NC(=O)COc2ccccc2Cl)cc1)c1ccc(Br)cc1 ZINC000097464748 569745117 /nfs/dbraw/zinc/74/51/17/569745117.db2.gz NQZPQRUCLCEIPM-AUWJEWJLSA-N 0 0 470.750 6.016 50 30 JKEARN CCCCCCCC(=O)NCc1ccc(-c2nc(-c3ccc(N4CCOCC4)cc3)c[nH]2)cc1 ZINC000097940616 569746060 /nfs/dbraw/zinc/74/60/60/569746060.db2.gz MKYNPLUUFJRDQT-UHFFFAOYSA-N 0 0 460.622 5.557 50 30 JKEARN C[C@@H]1CCC[C@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000097944999 569746676 /nfs/dbraw/zinc/74/66/76/569746676.db2.gz ZUOJLKWOJPKGHI-KPWCQOOUSA-N 0 0 480.440 5.107 50 30 JKEARN CCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(=O)NCCCCCCCCCC ZINC000097944994 569746685 /nfs/dbraw/zinc/74/66/85/569746685.db2.gz XFUBYVIIZNOJDF-UHFFFAOYSA-N 0 0 468.620 6.771 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000036003876 569746726 /nfs/dbraw/zinc/74/67/26/569746726.db2.gz VHHUAHNLOIAENO-MPFGFTFXSA-N 0 0 451.529 6.124 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC1=S ZINC000097946585 569746781 /nfs/dbraw/zinc/74/67/81/569746781.db2.gz DYALPUFYMMSMCS-ZZEZOPTASA-N 0 0 484.691 5.247 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000097946612 569746808 /nfs/dbraw/zinc/74/68/08/569746808.db2.gz FWANNCCCCLXJEP-CYVLTUHYSA-N 0 0 472.680 5.387 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000097946737 569746817 /nfs/dbraw/zinc/74/68/17/569746817.db2.gz DNWGQUJBAPIZDZ-JZJYNLBNSA-N 0 0 484.691 5.165 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OC ZINC000097945206 569746822 /nfs/dbraw/zinc/74/68/22/569746822.db2.gz VPEKMJBCKSKNFM-UHFFFAOYSA-N 0 0 494.495 7.824 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(NC3CCCCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000097946831 569746885 /nfs/dbraw/zinc/74/68/85/569746885.db2.gz IQTDNWYEBHNDPL-FXBPSFAMSA-N 0 0 498.718 5.919 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 ZINC000097949625 569746942 /nfs/dbraw/zinc/74/69/42/569746942.db2.gz FIVNMUIWWZALNS-UHFFFAOYSA-N 0 0 472.676 6.370 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097950682 569747008 /nfs/dbraw/zinc/74/70/08/569747008.db2.gz OXWSPVCYGLVJJT-INIZCTEOSA-N 0 0 454.851 5.155 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000097950431 569747018 /nfs/dbraw/zinc/74/70/18/569747018.db2.gz YEWIJVOWTYFCGA-IGYGKHONSA-N 0 0 468.641 7.977 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097950681 569747019 /nfs/dbraw/zinc/74/70/19/569747019.db2.gz OXWSPVCYGLVJJT-MRXNPFEDSA-N 0 0 454.851 5.155 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000097950690 569747082 /nfs/dbraw/zinc/74/70/82/569747082.db2.gz UXGSUVCYENSNFS-INIZCTEOSA-N 0 0 499.848 5.063 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097950705 569747143 /nfs/dbraw/zinc/74/71/43/569747143.db2.gz CMDRWEUJNDHTDC-MRXNPFEDSA-N 0 0 454.851 5.155 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O ZINC000097950834 569747155 /nfs/dbraw/zinc/74/71/55/569747155.db2.gz DLKCFKSRLSHYRM-UHFFFAOYSA-N 0 0 452.507 5.693 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O ZINC000097950835 569747162 /nfs/dbraw/zinc/74/71/62/569747162.db2.gz FPIXOVLTBXBYCG-UHFFFAOYSA-N 0 0 499.607 7.577 50 30 biogenic JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Nc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000097950807 569747205 /nfs/dbraw/zinc/74/72/05/569747205.db2.gz ZMPKWTKADMRLIO-RUZDIDTESA-N 0 0 499.954 8.765 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097950891 569747258 /nfs/dbraw/zinc/74/72/58/569747258.db2.gz OEXQFFNMXMLVGY-NRFANRHFSA-N 0 0 494.891 7.520 50 30 JKEARN CCCCCCCCCCCCCCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n21 ZINC000097950960 569747269 /nfs/dbraw/zinc/74/72/69/569747269.db2.gz AYLGPOOHNXWBNX-UHFFFAOYSA-N 0 0 474.737 9.123 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000097950896 569747301 /nfs/dbraw/zinc/74/73/01/569747301.db2.gz ZVJRSADUHCDJER-JOCHJYFZSA-N 0 0 498.366 8.656 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 ZINC000097951424 569747364 /nfs/dbraw/zinc/74/73/64/569747364.db2.gz QELJYEBQQVCLCM-CDZUIXILSA-N 0 0 498.667 8.067 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OCC)cc4)=NN32)cc1 ZINC000097951423 569747386 /nfs/dbraw/zinc/74/73/86/569747386.db2.gz QELJYEBQQVCLCM-XDFJSJKPSA-N 0 0 498.667 8.067 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097951668 569747397 /nfs/dbraw/zinc/74/73/97/569747397.db2.gz GRFFEYUGVCPDAU-AREMUKBSSA-N 0 0 486.653 7.361 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)c(C)c1 ZINC000036006089 569747427 /nfs/dbraw/zinc/74/74/27/569747427.db2.gz LRPYHYCTJJZACI-PVHODMMVSA-N 0 0 474.520 5.496 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000097951473 569747433 /nfs/dbraw/zinc/74/74/33/569747433.db2.gz MUCUFHKVBAEXFA-AREMUKBSSA-N 0 0 486.653 7.361 50 30 JKEARN CCCCCCCOc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000097951340 569747472 /nfs/dbraw/zinc/74/74/72/569747472.db2.gz PHWUFZGNULTRPU-FIBWVYCGSA-N 0 0 470.613 7.287 50 30 JKEARN CCCCCCCCCCCCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 ZINC000097954023 569747516 /nfs/dbraw/zinc/74/75/16/569747516.db2.gz OIAUVAGHRLZJDQ-UHFFFAOYSA-N 0 0 492.689 6.920 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2C)C1 ZINC000097954045 569747557 /nfs/dbraw/zinc/74/75/57/569747557.db2.gz SALLHQYADGRGJP-VWLOTQADSA-N 0 0 459.678 7.786 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097953910 569747562 /nfs/dbraw/zinc/74/75/62/569747562.db2.gz PMUWRKPNBUBVIG-QHCPKHFHSA-N 0 0 478.054 5.519 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc21 ZINC000097953090 569747563 /nfs/dbraw/zinc/74/75/63/569747563.db2.gz NLRYANDQORFJIH-UHFFFAOYSA-N 0 0 480.410 5.619 50 30 JKEARN CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000097954530 569747696 /nfs/dbraw/zinc/74/76/96/569747696.db2.gz VZSGSTFPFISLQS-UHFFFAOYSA-N 0 0 471.026 6.013 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000097955671 569747811 /nfs/dbraw/zinc/74/78/11/569747811.db2.gz LMUAZGNYDQTPEW-DEOSSOPVSA-N 0 0 475.677 7.486 50 30 JKEARN CCCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1 ZINC000097959793 569747921 /nfs/dbraw/zinc/74/79/21/569747921.db2.gz WMXRMXPHVBHUAK-UGYRVVAPSA-N 0 0 493.717 6.933 50 30 JKEARN CCCCCCCN1C(=O)[C@H](CC(=O)NCCc2ccccc2)S/C1=N\c1ccccc1 ZINC000097960245 569747963 /nfs/dbraw/zinc/74/79/63/569747963.db2.gz NSBWKSWUZURLPD-PQHDRGKASA-N 0 0 451.636 5.338 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1 ZINC000097966958 569748064 /nfs/dbraw/zinc/74/80/64/569748064.db2.gz SOZRVEWTCPVWLU-PGMHBOJBSA-N 0 0 477.457 7.624 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3Cl)NC2=O)cc1 ZINC000097966578 569748120 /nfs/dbraw/zinc/74/81/20/569748120.db2.gz RTJOPWWNCWCCGP-JCMHNJIXSA-N 0 0 477.457 7.624 50 30 JKEARN CCCCCCC[C@@H](C)Oc1ccc(Cl)cc1/C=c1\sc2nc3ccccc3n2c1=O ZINC000097965059 569748122 /nfs/dbraw/zinc/74/81/22/569748122.db2.gz JJTIUVYKYPIORY-CXJVOSNZSA-N 0 0 455.023 6.238 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000097977040 569748317 /nfs/dbraw/zinc/74/83/17/569748317.db2.gz RFPJZNBLJKQCJB-GOSISDBHSA-N 0 0 466.906 6.235 50 30 JKEARN FC(F)(F)C(F)(F)OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F ZINC000097976350 569748339 /nfs/dbraw/zinc/74/83/39/569748339.db2.gz CGHGTHHVJHGUNI-SFOWXEAESA-N 0 0 480.949 5.576 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000097976984 569748364 /nfs/dbraw/zinc/74/83/64/569748364.db2.gz UBEUHVSJWLTWKV-QFIPXVFZSA-N 0 0 463.921 7.921 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097977053 569748366 /nfs/dbraw/zinc/74/83/66/569748366.db2.gz MKTQHLVVIDAQON-SFHVURJKSA-N 0 0 482.905 5.935 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000097994411 569748825 /nfs/dbraw/zinc/74/88/25/569748825.db2.gz JPKVKNDBMQFUPY-INIZCTEOSA-N 0 0 473.297 6.190 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl ZINC000097994404 569748827 /nfs/dbraw/zinc/74/88/27/569748827.db2.gz SESVREKBNLLHQM-QGZVFWFLSA-N 0 0 452.879 5.845 50 30 JKEARN CCCCCCCC1CCC(C(=O)N[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)[C@@H](C)CC)CC1 ZINC000097995689 569748875 /nfs/dbraw/zinc/74/88/75/569748875.db2.gz SLPHCQKKKWGCOG-GYPQTMQUSA-N 0 0 486.697 6.500 50 30 JKEARN CCCCCCCC1CCC(C(=O)N[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)[C@H](C)CC)CC1 ZINC000097995691 569748946 /nfs/dbraw/zinc/74/89/46/569748946.db2.gz SLPHCQKKKWGCOG-MAHJICASSA-N 0 0 486.697 6.500 50 30 JKEARN CCCCCCCCCCOc1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1 ZINC000097996958 569748948 /nfs/dbraw/zinc/74/89/48/569748948.db2.gz ZTVSENIKPMFGHB-UHFFFAOYSA-N 0 0 454.651 8.384 50 30 biogenic JKEARN CCCCCCCCOc1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2C)cc1 ZINC000097996985 569748951 /nfs/dbraw/zinc/74/89/51/569748951.db2.gz UMLCPJYTMOYDDO-GZZLJNBRSA-N 0 0 457.702 8.953 50 30 JKEARN CCCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCCC)cn3)cc2)cc1 ZINC000097997018 569748963 /nfs/dbraw/zinc/74/89/63/569748963.db2.gz NPEWMUSKTCGNME-UHFFFAOYSA-N 0 0 487.684 8.830 50 30 JKEARN CCCCCCCCCCOC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000097994447 569748969 /nfs/dbraw/zinc/74/89/69/569748969.db2.gz FLAFEBJFXWNHFY-UHFFFAOYSA-N 0 0 452.507 5.693 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Nc2cc3cc(OC)ccc3oc2=O)cc1 ZINC000097997753 569749021 /nfs/dbraw/zinc/74/90/21/569749021.db2.gz XTIBYNBVMBKWNC-UHFFFAOYSA-N 0 0 451.563 6.573 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc(Br)cc3)C(=O)O2)cc1 ZINC000097997154 569749039 /nfs/dbraw/zinc/74/90/39/569749039.db2.gz WDSZMYRNJQIEOB-CLCOLTQESA-N 0 0 484.434 7.313 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)O2)cc1 ZINC000097997738 569749076 /nfs/dbraw/zinc/74/90/76/569749076.db2.gz RIWIHERBSOGTBP-MOHJPFBDSA-N 0 0 474.428 7.857 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1 ZINC000097997153 569749081 /nfs/dbraw/zinc/74/90/81/569749081.db2.gz YPZNIWVEVSFCKR-CLCOLTQESA-N 0 0 450.535 6.459 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(C(=O)OC2CCCCCCCCCCC2)cc1 ZINC000098001374 569749200 /nfs/dbraw/zinc/74/92/00/569749200.db2.gz YJTQDRAGJKTYHQ-UHFFFAOYSA-N 0 0 457.699 8.596 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\C(Cl)=C\c4ccccc4)C(=O)O3)cc2)cc1 ZINC000097998451 569749143 /nfs/dbraw/zinc/74/91/43/569749143.db2.gz OKAVRBAHNXXERE-TVUQKFFQSA-N 0 0 498.066 8.724 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000097998508 569749174 /nfs/dbraw/zinc/74/91/74/569749174.db2.gz KBSUFXZXTCYUJC-UHFFFAOYSA-N 0 0 460.578 5.741 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4cc(OC)ccc4OC)C(=O)O3)cc2)cc1 ZINC000097998401 569749180 /nfs/dbraw/zinc/74/91/80/569749180.db2.gz HDFTVHNECDQQAY-IADYIPOJSA-N 0 0 497.635 7.618 50 30 JKEARN O=C(Nc1cccc(Br)c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000098001193 569749198 /nfs/dbraw/zinc/74/91/98/569749198.db2.gz CJAIDPBQFPFGJA-QMMMGPOBSA-N 0 0 484.059 5.423 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Oc2cc(OC)ccc2C(=O)c2ccccc2)cc1 ZINC000098002611 569749356 /nfs/dbraw/zinc/74/93/56/569749356.db2.gz AYBWTSBSHGQGNN-UHFFFAOYSA-N 0 0 488.624 7.665 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccc(CC)cc2)cc1 ZINC000098021290 569749558 /nfs/dbraw/zinc/74/95/58/569749558.db2.gz WDYKJMZSVFBEFU-MHZLTWQESA-N 0 0 452.664 7.107 50 30 JKEARN CCCCCCCCC(=O)Nc1ccccc1[C@@H]1SCC(=O)N1c1ccc(OC)cc1OC ZINC000098021301 569749567 /nfs/dbraw/zinc/74/95/67/569749567.db2.gz OXDOGUUUGXKQQL-SANMLTNESA-N 0 0 470.635 6.172 50 30 JKEARN CCCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H](C)CC ZINC000098016781 569749578 /nfs/dbraw/zinc/74/95/78/569749578.db2.gz NPSLILKHJJKGRI-IBGZPJMESA-N 0 0 493.117 6.955 50 30 JKEARN CCCCCCCCCC(=O)N(CCC)CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000098016820 569749580 /nfs/dbraw/zinc/74/95/80/569749580.db2.gz LXOVGAUBHLLWQM-UHFFFAOYSA-N 0 0 479.090 6.566 50 30 JKEARN CCCCCCCC(=O)N(CCCC)CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1 ZINC000098016792 569749608 /nfs/dbraw/zinc/74/96/08/569749608.db2.gz FFFLBVSOQRZIMV-UHFFFAOYSA-N 0 0 492.639 6.606 50 30 JKEARN CCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)[C@@H](C)CC ZINC000098017084 569749618 /nfs/dbraw/zinc/74/96/18/569749618.db2.gz XWCIAZMTIAFUMR-SFHVURJKSA-N 0 0 479.090 6.565 50 30 JKEARN CCCCCCCCCC(=O)N(CCCC)CC(=O)N1CCc2sccc2[C@H]1c1ccccc1 ZINC000098017737 569749631 /nfs/dbraw/zinc/74/96/31/569749631.db2.gz CALMRQQPVNRUDN-GDLZYMKVSA-N 0 0 482.734 6.992 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(C)c(C)c2)cc1 ZINC000098022872 569749658 /nfs/dbraw/zinc/74/96/58/569749658.db2.gz PKARWXSNQLAZAU-HHHXNRCGSA-N 0 0 452.664 7.161 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000098022848 569749706 /nfs/dbraw/zinc/74/97/06/569749706.db2.gz YFPPQDHJOQWNHV-SANMLTNESA-N 0 0 454.636 6.553 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000098021519 569749709 /nfs/dbraw/zinc/74/97/09/569749709.db2.gz KMJWVLQARQBIOB-HHHXNRCGSA-N 0 0 468.663 6.943 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccccc1[C@@H]1SCC(=O)N1c1ccc(OC)cc1OC ZINC000098021326 569749713 /nfs/dbraw/zinc/74/97/13/569749713.db2.gz SBVSXBKOIAXYJY-MHZLTWQESA-N 0 0 484.662 6.562 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C)c(C)c2)c1 ZINC000098021418 569749722 /nfs/dbraw/zinc/74/97/22/569749722.db2.gz XWGMBVGLQYCICU-LJAQVGFWSA-N 0 0 480.718 7.941 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000098021492 569749725 /nfs/dbraw/zinc/74/97/25/569749725.db2.gz QFHQPZCWIMKLNC-LJAQVGFWSA-N 0 0 496.717 7.723 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(F)cc2)cc1 ZINC000098021525 569749726 /nfs/dbraw/zinc/74/97/26/569749726.db2.gz HNTPUTYAOPLPRS-HHHXNRCGSA-N 0 0 470.654 7.464 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2cc(C)ccc2C)CC1 ZINC000098021432 569749731 /nfs/dbraw/zinc/74/97/31/569749731.db2.gz HGFYSWITVCAFSJ-UHFFFAOYSA-N 0 0 498.715 6.669 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccccc1[C@H]1SCC(=O)N1c1ccc(OC)cc1OC ZINC000098021325 569749733 /nfs/dbraw/zinc/74/97/33/569749733.db2.gz SBVSXBKOIAXYJY-HHHXNRCGSA-N 0 0 484.662 6.562 50 30 JKEARN CCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000098044707 569749913 /nfs/dbraw/zinc/74/99/13/569749913.db2.gz FXSGDWSTHFNKJM-QHCPKHFHSA-N 0 0 461.650 7.096 50 30 JKEARN CCCCCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCCC)c(OCCC)c2)cc1 ZINC000098047874 569749916 /nfs/dbraw/zinc/74/99/16/569749916.db2.gz XXOLOVVXXDWPLQ-UHFFFAOYSA-N 0 0 495.620 6.916 50 30 JKEARN O[C@@]1(C(F)(F)C(F)(F)F)C=C(c2ccco2)NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 ZINC000098046055 569749938 /nfs/dbraw/zinc/74/99/38/569749938.db2.gz LWXREXJIHIYCPI-OAHLLOKOSA-N 0 0 498.355 5.318 50 30 JKEARN CCCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc2)cc1 ZINC000098045144 569749941 /nfs/dbraw/zinc/74/99/41/569749941.db2.gz AHBGGVZIEASKHD-UHFFFAOYSA-N 0 0 491.429 8.182 50 30 JKEARN O=S(=O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000098050258 569750080 /nfs/dbraw/zinc/75/00/80/569750080.db2.gz WIAOFRAJPPTYEE-UHFFFAOYSA-N 0 0 494.656 5.810 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000036020217 569750103 /nfs/dbraw/zinc/75/01/03/569750103.db2.gz VIDLPUDZFFRYSQ-UBFVSLLYSA-N 0 0 453.904 5.763 50 30 JKEARN CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cccc(C)c3n2)cc1 ZINC000098050387 569750099 /nfs/dbraw/zinc/75/00/99/569750099.db2.gz KFMUWHLBBJQLHX-UHFFFAOYSA-N 0 0 479.620 7.763 50 30 JKEARN O=S(=O)(Nc1cc(C(F)(F)F)ccc1F)c1cc(Br)cc(C(F)(F)F)c1 ZINC000098073032 569750197 /nfs/dbraw/zinc/75/01/97/569750197.db2.gz UGMFKCBFTUGEKG-UHFFFAOYSA-N 0 0 466.172 5.427 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCc2ccc(Br)cc2)SC1=S ZINC000098087074 569750649 /nfs/dbraw/zinc/75/06/49/569750649.db2.gz HMMDIMYWTBCFTI-PDGQHHTCSA-N 0 0 476.417 5.424 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccc(Br)s2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100004501 569751164 /nfs/dbraw/zinc/75/11/64/569751164.db2.gz HEANFNVQNLVDJH-IBGZPJMESA-N 0 0 453.398 5.370 50 30 JKEARN CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1C=O ZINC000100008265 569751345 /nfs/dbraw/zinc/75/13/45/569751345.db2.gz QPAKGKFSBBAHMS-UHFFFAOYSA-N 0 0 474.770 10.099 50 30 JKEARN COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)cc4)c(Cl)c3)cc2Cl)cc1 ZINC000100015116 569751358 /nfs/dbraw/zinc/75/13/58/569751358.db2.gz JWTLKDNURNVSBN-LTTYKRRRSA-N 0 0 489.402 8.179 50 30 JKEARN O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(C=Nc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000100038043 569751824 /nfs/dbraw/zinc/75/18/24/569751824.db2.gz LGVWGRGISXMAHR-JZYFQCNMSA-N 0 0 454.529 5.640 50 30 JKEARN Cc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000100038021 569751829 /nfs/dbraw/zinc/75/18/29/569751829.db2.gz RUDBLANWCFWVDJ-ITUOPWGRSA-N 0 0 468.556 5.948 50 30 JKEARN O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)C1(C=Nc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000100038039 569751839 /nfs/dbraw/zinc/75/18/39/569751839.db2.gz LGVWGRGISXMAHR-FEMNKEPXSA-N 0 0 454.529 5.640 50 30 JKEARN Brc1ccc(-c2cs/c(=N/N=C/c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 ZINC000100052967 569752038 /nfs/dbraw/zinc/75/20/38/569752038.db2.gz RFSZQRGZHHIHLJ-OYTNLALESA-N 0 0 478.371 5.632 50 30 JKEARN CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc(Br)ccc2O)ccc1O ZINC000100057418 569752122 /nfs/dbraw/zinc/75/21/22/569752122.db2.gz GZHARWXYZUYVDT-ZMOGYAJESA-N 0 0 452.308 5.324 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 ZINC000100067561 569752321 /nfs/dbraw/zinc/75/23/21/569752321.db2.gz UVDUUMXFYJUEMO-UHFFFAOYSA-N 0 0 473.613 8.366 50 30 JKEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000100071957 569752407 /nfs/dbraw/zinc/75/24/07/569752407.db2.gz AIKBNQWTXHLPDH-VWLOTQADSA-N 0 0 466.578 5.416 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000100077379 569752538 /nfs/dbraw/zinc/75/25/38/569752538.db2.gz PKVHEWOVDKIYOI-HOYKHHGWSA-N 0 0 453.941 5.792 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000100077388 569752544 /nfs/dbraw/zinc/75/25/44/569752544.db2.gz XFHYVCDDYXHKIV-SKCUWOTOSA-N 0 0 499.994 6.151 50 30 JKEARN CC(C)COc1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000100085283 569752633 /nfs/dbraw/zinc/75/26/33/569752633.db2.gz SZBPBRNNGQIYKI-GIEPNVOJSA-N 0 0 456.611 6.394 50 30 JKEARN CC(C)c1ccc(NC=Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1 ZINC000100082653 569752643 /nfs/dbraw/zinc/75/26/43/569752643.db2.gz CAWKUKQREWXISY-BQYQJAHWSA-N 0 0 480.968 7.439 50 30 JKEARN CC(=O)C(=NNc1ccc(Cl)cc1)N(C(=NNc1ccc(Cl)cc1)C(C)=O)C(C)(C)C ZINC000100091312 569752775 /nfs/dbraw/zinc/75/27/75/569752775.db2.gz JLDULZCOAMVJMZ-KUKFKUQFSA-N 0 0 462.381 5.423 50 30 JKEARN Cc1cc(NC=CC(=O)[C@H](C)Oc2ccc(-c3ccccc3)c(F)c2)ccc1Br ZINC000100096479 569752870 /nfs/dbraw/zinc/75/28/70/569752870.db2.gz JKZAJIHPNYOMMY-UJGDBWEASA-N 0 0 454.339 6.526 50 30 JKEARN O=c1c(C=[NH+]Cc2ccco2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000100104467 569752982 /nfs/dbraw/zinc/75/29/82/569752982.db2.gz MCVUVXZGPCCVIY-DHRITJCHSA-N 0 0 481.002 5.933 50 30 JKEARN Cc1cc(NC=CC(=O)c2ccc(OCc3c(F)cccc3Cl)cc2)ccc1Br ZINC000100101059 569752992 /nfs/dbraw/zinc/75/29/92/569752992.db2.gz MWGCRIYUOHBWEI-VAWYXSNFSA-N 0 0 474.757 6.938 50 30 JKEARN CCOc1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000100119211 569753302 /nfs/dbraw/zinc/75/33/02/569753302.db2.gz HBGODBLWTIDUFW-ROBQPBDMSA-N 0 0 489.597 5.649 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 ZINC000100127209 569753395 /nfs/dbraw/zinc/75/33/95/569753395.db2.gz KXODFQBUPQHIPJ-HXOBKFHXSA-N 0 0 469.628 5.112 50 30 JKEARN CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc32)CCCC1=O ZINC000100139555 569753702 /nfs/dbraw/zinc/75/37/02/569753702.db2.gz QGTJBWUUOUUFIR-UHFFFAOYSA-N 0 0 458.602 5.954 50 30 JKEARN CCCC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc21)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100140282 569753721 /nfs/dbraw/zinc/75/37/21/569753721.db2.gz CZQAEOANQXALJA-UHFFFAOYSA-N 0 0 498.545 6.277 50 30 JKEARN Cc1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000100145062 569753776 /nfs/dbraw/zinc/75/37/76/569753776.db2.gz GWLNMGBVWRVEBF-RLMNYEENSA-N 0 0 474.354 5.940 50 30 JKEARN COc1ccc(/C=N/c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000100162479 569754285 /nfs/dbraw/zinc/75/42/85/569754285.db2.gz GKLZSMHQDILWPY-VULFUBBASA-N 0 0 479.945 6.807 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccccc4OCC)C(=O)O3)cc2)cc1 ZINC000100166091 569754527 /nfs/dbraw/zinc/75/45/27/569754527.db2.gz QVLKGFKNHYDYDD-FAJYDZGRSA-N 0 0 481.636 8.000 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(Cl)c3)S2)cc1 ZINC000100172508 569754746 /nfs/dbraw/zinc/75/47/46/569754746.db2.gz JDUSBUBLJVUKFR-ZAROTGLESA-N 0 0 488.053 6.198 50 30 JKEARN CCCCCCCCOc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 ZINC000100168224 569754751 /nfs/dbraw/zinc/75/47/51/569754751.db2.gz HORMEJVKNZOBSN-OQKWZONESA-N 0 0 466.625 7.604 50 30 JKEARN CCCCn1c(/N=C/c2cccc(C(F)(F)F)c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1 ZINC000100176644 569754812 /nfs/dbraw/zinc/75/48/12/569754812.db2.gz SWSPVTZKNWJBRG-QXUDOOCXSA-N 0 0 471.526 8.263 50 30 JKEARN CCCCOc1ccc(/N=C2\c3ccccc3N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100178661 569754888 /nfs/dbraw/zinc/75/48/88/569754888.db2.gz YNQMJZYTLWBMQX-NHQGMKOOSA-N 0 0 481.640 6.245 50 30 JKEARN CCN(CC)c1ccc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(OC)c1 ZINC000100188384 569754953 /nfs/dbraw/zinc/75/49/53/569754953.db2.gz XUMOLJKZLHEYNC-DRSSFZSDSA-N 0 0 485.653 6.214 50 30 JKEARN CCN1c2cc(Cl)ccc2S/C1=C/C=C1\S/C(=N\c2cccc([N+](=O)[O-])c2)N(CC)C1=O ZINC000100200293 569755138 /nfs/dbraw/zinc/75/51/38/569755138.db2.gz HDBKYKDKAYYBBO-XFUVGRCMSA-N 0 0 487.006 6.189 50 30 JKEARN CCN1c2ccccc2S/C1=C/C=C1\S/C(=N\c2cccc3ccccc32)N(CC)C1=O ZINC000100202159 569755268 /nfs/dbraw/zinc/75/52/68/569755268.db2.gz YEMDLXNUTYJNKA-FVGOYDFZSA-N 0 0 457.624 6.780 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccc(C)cc3)cc2)C1=O ZINC000100209126 569755303 /nfs/dbraw/zinc/75/53/03/569755303.db2.gz BEZOVIGAYRFNEM-KOEQRZSOSA-N 0 0 485.605 6.426 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(N(CC)CC)cc2OC)C1=O ZINC000100209221 569755330 /nfs/dbraw/zinc/75/53/30/569755330.db2.gz VUICROGKRHGOTQ-PXLXIMEGSA-N 0 0 482.602 5.094 50 30 JKEARN COc1cc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1Cl ZINC000100211531 569755432 /nfs/dbraw/zinc/75/54/32/569755432.db2.gz PRTTXJXTKCGOEU-IBGZPJMESA-N 0 0 474.896 5.291 50 30 JKEARN CCCCC(=O)C(C(=O)OCC)=C1Nc2ccccc2C(c2ccccc2)(c2ccccc2)N1 ZINC000100218372 569755726 /nfs/dbraw/zinc/75/57/26/569755726.db2.gz XNGRKGRQPUIADM-CYYJNZCTSA-N 0 0 454.570 5.528 50 30 JKEARN O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C=C1Sc1nc2ccccc2s1 ZINC000100222827 569755779 /nfs/dbraw/zinc/75/57/79/569755779.db2.gz JJZLBKDHUKDHNA-XHPQRKPJSA-N 0 0 497.022 6.000 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(C(F)(F)F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F ZINC000100229885 569755960 /nfs/dbraw/zinc/75/59/60/569755960.db2.gz QBKZAUKTLCFMBZ-UHFFFAOYSA-N 0 0 474.323 5.742 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3ccc(Br)o3)S/C2=N/c2ccccc2)cc1 ZINC000100236731 569756105 /nfs/dbraw/zinc/75/61/05/569756105.db2.gz PXLLBMFMMUTPIP-ZOVWXIRQSA-N 0 0 469.360 5.855 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100241716 569756210 /nfs/dbraw/zinc/75/62/10/569756210.db2.gz XDOHBPJQIXVXFE-AZYSCILLSA-N 0 0 470.481 5.176 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccc4C)c3C)C(=O)N2CC)cc1 ZINC000100259623 569756407 /nfs/dbraw/zinc/75/64/07/569756407.db2.gz QDHRHDNSEAZMEY-RIOWCJPESA-N 0 0 459.615 6.425 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OCC)C(=O)N2CC)cc1 ZINC000100259584 569756442 /nfs/dbraw/zinc/75/64/42/569756442.db2.gz XJRLDIXLOUYTIL-POHHJLCXSA-N 0 0 475.408 5.870 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N/Cc2ccccc2)N(CCc2ccccc2)C1=O ZINC000100267107 569756525 /nfs/dbraw/zinc/75/65/25/569756525.db2.gz KBHOQGAKONPJJW-TZDKTLMISA-N 0 0 457.624 5.772 50 30 JKEARN CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1cccc2ccccc21 ZINC000100261320 569756532 /nfs/dbraw/zinc/75/65/32/569756532.db2.gz PJUGHYODYBOHAU-HMWBEYIWSA-N 0 0 458.370 5.737 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccccc3)N(CCOC)C2=O)cc1Cl ZINC000100280145 569756720 /nfs/dbraw/zinc/75/67/20/569756720.db2.gz XOWNWHODTCSLRC-ORONYANGSA-N 0 0 463.386 5.809 50 30 JKEARN CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCC ZINC000100302626 569757099 /nfs/dbraw/zinc/75/70/99/569757099.db2.gz AICVNPFGQRNUCD-UHFFFAOYSA-N 0 0 468.763 8.941 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)ccc1OCc1cccc(C)c1 ZINC000100312102 569757246 /nfs/dbraw/zinc/75/72/46/569757246.db2.gz WQPYONRAEBZVLF-AGJGHCONSA-N 0 0 498.648 7.129 50 30 JKEARN Clc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(Cl)cc4Cl)cc3)cc2)c(Cl)c1 ZINC000100325952 569757515 /nfs/dbraw/zinc/75/75/15/569757515.db2.gz GBDZKHYLYLAEIT-IHXWQEJPSA-N 0 0 498.240 9.468 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000100342947 569757689 /nfs/dbraw/zinc/75/76/89/569757689.db2.gz WQLDWKGORWLHOI-HOGKFDNTSA-N 0 0 483.442 5.349 50 30 JKEARN O=C1C(Cl)=C(Cl)C(=C2C(Cl)=C(Cl)C(=O)C(Cl)=C2Cl)C(Cl)=C1Cl ZINC000100353195 569757798 /nfs/dbraw/zinc/75/77/98/569757798.db2.gz WEKJYLVKHPNRIN-UHFFFAOYSA-N 0 0 459.754 6.205 50 30 JKEARN COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(/C=N/O)=C3Sc2ccc(C)cc2)cc1 ZINC000100346475 569757833 /nfs/dbraw/zinc/75/78/33/569757833.db2.gz WQVVAMOMNXRQGB-NDZAJKAJSA-N 0 0 466.606 7.371 50 30 JKEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2Cc2ccccc2)cc1 ZINC000100347925 569757868 /nfs/dbraw/zinc/75/78/68/569757868.db2.gz YSXJIJABLWSGCO-XOFWUJAUSA-N 0 0 479.989 5.509 50 30 JKEARN COc1ccc(NC=CC(=O)c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000100363707 569758040 /nfs/dbraw/zinc/75/80/40/569758040.db2.gz NCOWNJRZTQMFIG-OUKQBFOZSA-N 0 0 486.933 5.039 50 30 JKEARN CC(=O)C(=NNc1ccc(Cl)cc1)N(C(=NNc1ccc(Cl)cc1)C(C)=O)C(C)(C)C ZINC000100383881 569758412 /nfs/dbraw/zinc/75/84/12/569758412.db2.gz JLDULZCOAMVJMZ-IUWSMASESA-N 0 0 462.381 5.423 50 30 JKEARN O=C(CSc1nc2ccc(/N=C\c3ccc(Cl)cc3Cl)cc2s1)N1CCOCC1 ZINC000100393626 569758706 /nfs/dbraw/zinc/75/87/06/569758706.db2.gz VDMLFVUBIPTCRK-KSEXSDGBSA-N 0 0 466.415 5.305 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2cccc(F)c2O)C1=O ZINC000036257922 569758943 /nfs/dbraw/zinc/75/89/43/569758943.db2.gz LDYMODNUYWJKOO-OQLLNIDSSA-N 0 0 453.413 5.094 50 30 JKEARN N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccccc2)c1/N=C/c1ccc(Cl)cc1 ZINC000100399177 569759124 /nfs/dbraw/zinc/75/91/24/569759124.db2.gz HZFLOIQMVBGDEG-KEIPNQJHSA-N 0 0 471.991 8.146 50 30 JKEARN FC(F)(F)c1cccc(NN=C2c3ccccc3N=C2SCc2c(Cl)cccc2Cl)c1 ZINC000100408121 569759347 /nfs/dbraw/zinc/75/93/47/569759347.db2.gz HXHOLQXVXFFTSC-COEJQBHMSA-N 0 0 480.342 7.805 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cc(Br)ccc1O ZINC000100415008 569759639 /nfs/dbraw/zinc/75/96/39/569759639.db2.gz GFKORFVSFDTMHO-IBGZPJMESA-N 0 0 450.332 5.092 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC(=O)c2ccc(C)cc2)cc1 ZINC000100416306 569759645 /nfs/dbraw/zinc/75/96/45/569759645.db2.gz FFXYYSYHQIOHNY-VWLOTQADSA-N 0 0 479.532 5.346 50 30 JKEARN O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N\c2ccccc2)N1C1CCCC1 ZINC000100415643 569759646 /nfs/dbraw/zinc/75/96/46/569759646.db2.gz AGMBEZIXDHKPBU-BIEDDHLVSA-N 0 0 472.585 6.951 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC(=O)c2ccc(C)cc2)cc1 ZINC000100416302 569759677 /nfs/dbraw/zinc/75/96/77/569759677.db2.gz FFXYYSYHQIOHNY-RUZDIDTESA-N 0 0 479.532 5.346 50 30 JKEARN O=C(C=CNc1ccc(Oc2ccccc2)cc1)c1cccc(OCc2c(F)cccc2Cl)c1 ZINC000100418383 569759795 /nfs/dbraw/zinc/75/97/95/569759795.db2.gz GKNVRXDXUWTDPN-WUKNDPDISA-N 0 0 473.931 7.659 50 30 JKEARN CC1(C)CC(=O)C(=CNCCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)C(=O)C1 ZINC000100424029 569760132 /nfs/dbraw/zinc/76/01/32/569760132.db2.gz JNWRYAJGWQFNOV-UHFFFAOYSA-N 0 0 494.463 5.982 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)c1 ZINC000100455283 569761502 /nfs/dbraw/zinc/76/15/02/569761502.db2.gz YXHXUNJHUDXDCQ-ZHHPLPSFSA-N 0 0 463.917 5.292 50 30 JKEARN CCCCCCCCOc1ccc(C(=O)OCC(=O)c2ccc(OCCCCCC)cc2)cc1 ZINC000100476406 569761835 /nfs/dbraw/zinc/76/18/35/569761835.db2.gz YEMMUIYSEKNHKL-UHFFFAOYSA-N 0 0 468.634 7.425 50 30 biogenic JKEARN O=C(O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000100475147 569761845 /nfs/dbraw/zinc/76/18/45/569761845.db2.gz TZXPHVPJWJTWDZ-OVEYAIEOSA-N 0 0 452.250 5.680 50 30 JKEARN Cc1ccc(/C=N/N=C2/c3ccccc3C(=O)[C@@H]2C(=O)C(c2ccccc2)c2ccccc2)s1 ZINC000100486812 569762003 /nfs/dbraw/zinc/76/20/03/569762003.db2.gz IEUKCMIXCJWHJM-WHEGXDIJSA-N 0 0 462.574 6.093 50 30 JKEARN C=CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316016 569762057 /nfs/dbraw/zinc/76/20/57/569762057.db2.gz MTQNFOCJIAFBNN-DEOSSOPVSA-N 0 0 487.600 5.347 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl ZINC000100499150 569762555 /nfs/dbraw/zinc/76/25/55/569762555.db2.gz CCQVWSNSCCPXFX-GOSISDBHSA-N 0 0 495.904 5.495 50 30 JKEARN COc1ccc(-c2nc3cc(/N=C/c4c(O)cc(C)c(Cl)c4C)ccc3o2)cc1Br ZINC000100501304 569762700 /nfs/dbraw/zinc/76/27/00/569762700.db2.gz UPEKROBWTIFBBJ-KBKYJPHKSA-N 0 0 485.765 6.992 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(CC)cc4)nc3c2)c1O ZINC000100503687 569762935 /nfs/dbraw/zinc/76/29/35/569762935.db2.gz FBISQEWGLGAGLS-VULFUBBASA-N 0 0 465.347 6.675 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316440 569763131 /nfs/dbraw/zinc/76/31/31/569763131.db2.gz DWGFRUGOAZKTAF-XMMPIXPASA-N 0 0 471.601 6.149 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N/c2ccccc2)N(Cc2ccccc2)C1=O ZINC000100529857 569763852 /nfs/dbraw/zinc/76/38/52/569763852.db2.gz ZWMPAZKXMHFFJK-LOIXAWJCSA-N 0 0 464.015 6.514 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000100550462 569764340 /nfs/dbraw/zinc/76/43/40/569764340.db2.gz OSTTYVXBISCDIN-UUOWRZLLSA-N 0 0 451.950 5.360 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Nc2cc3ccc(OCC)cc3oc2=O)cc1 ZINC000100556814 569764453 /nfs/dbraw/zinc/76/44/53/569764453.db2.gz JTJSKWDUNJDORK-UHFFFAOYSA-N 0 0 465.590 6.964 50 30 JKEARN CCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCCCC)cn3)cc2)CC1 ZINC000100566242 569764855 /nfs/dbraw/zinc/76/48/55/569764855.db2.gz KNAJCTVOMAHVSB-UHFFFAOYSA-N 0 0 461.778 10.676 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC(NCc2ccc3c(c2)OCO3)=C1C(=S)Nc1ccccc1 ZINC000100622265 569765700 /nfs/dbraw/zinc/76/57/00/569765700.db2.gz NRTVOHQJNRSAOJ-HXUWFJFHSA-N 0 0 456.567 5.345 50 30 JKEARN CCCCCCCc1ccc(-c2noc(-c3ccc(C4CCC(CCCCC)CC4)cc3)n2)cc1 ZINC000100633646 569765867 /nfs/dbraw/zinc/76/58/67/569765867.db2.gz BPZSVYHSCHIYEQ-UHFFFAOYSA-N 0 0 472.717 9.771 50 30 JKEARN O=C(C(c1ccccc1)c1ccccc1)[C@@H]1C(=O)c2ccccc2/C1=N/N=C/C=C/c1ccco1 ZINC000100644758 569765999 /nfs/dbraw/zinc/76/59/99/569765999.db2.gz YPGSJOGQFHTNIX-CVTREUKUSA-N 0 0 458.517 5.982 50 30 JKEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=CNCCC(c2ccccc2)c2ccccc2)C1=O ZINC000100646998 569766023 /nfs/dbraw/zinc/76/60/23/569766023.db2.gz PHSKZZAMKBYVRA-QQTULTPQSA-N 0 0 484.621 5.842 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000100700129 569767087 /nfs/dbraw/zinc/76/70/87/569767087.db2.gz XCJILEFVFMVOOG-UHFFFAOYSA-N 0 0 461.695 5.751 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=N)S1 ZINC000100656376 569766126 /nfs/dbraw/zinc/76/61/26/569766126.db2.gz TZOQZQFNIUQGAQ-ZUGBYVCQSA-N 0 0 465.535 5.834 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(Sc4ccc(C)cc4)o3)C2=N)S1 ZINC000100656384 569766153 /nfs/dbraw/zinc/76/61/53/569766153.db2.gz AJBQLKBXXGJWDS-RUYQORCYSA-N 0 0 466.632 6.719 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC(C)(C)C)cc2)cc1 ZINC000100694315 569767073 /nfs/dbraw/zinc/76/70/73/569767073.db2.gz LBPDSBLSSKWEHI-UHFFFAOYSA-N 0 0 468.678 8.630 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100696236 569767076 /nfs/dbraw/zinc/76/70/76/569767076.db2.gz CXMXFZPHPMZXRN-MJGOQNOKSA-N 0 0 491.953 5.277 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100696240 569767107 /nfs/dbraw/zinc/76/71/07/569767107.db2.gz CXMXFZPHPMZXRN-IEBWSBKVSA-N 0 0 491.953 5.277 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl ZINC000100702086 569767238 /nfs/dbraw/zinc/76/72/38/569767238.db2.gz CMBGPRYQMRBKFZ-KRWDZBQOSA-N 0 0 452.879 5.926 50 30 JKEARN CC1(C)CC2=C(Sc3ccccc3N2)C(O)=C1C(=O)C(=O)Nc1cc(Cl)ccc1Cl ZINC000100721851 569767742 /nfs/dbraw/zinc/76/77/42/569767742.db2.gz HWTOLSWCHKVEEN-KRWDZBQOSA-N 0 0 461.370 5.546 50 30 JKEARN CCCCCCCCS(=O)(=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N ZINC000100728296 569768006 /nfs/dbraw/zinc/76/80/06/569768006.db2.gz HTQVVOVHQLGDMA-UHFFFAOYSA-N 0 0 484.712 7.408 50 30 JKEARN C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 ZINC000100741368 569768277 /nfs/dbraw/zinc/76/82/77/569768277.db2.gz IDKGHWGKWDZODC-FFXQFWHHSA-N 0 0 451.695 8.929 50 30 biogenic JKEARN Cc1cccc(C(C)C)c1NC(=O)C(O)=CC(=O)c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1 ZINC000100742031 569768407 /nfs/dbraw/zinc/76/84/07/569768407.db2.gz UAHBETAHXMUHGX-UHFFFAOYSA-N 0 0 494.547 5.117 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036346201 569769246 /nfs/dbraw/zinc/76/92/46/569769246.db2.gz BPPSIQDCNBCDTL-VPUSJEBWSA-N 0 0 475.633 5.590 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036346202 569769341 /nfs/dbraw/zinc/76/93/41/569769341.db2.gz BPPSIQDCNBCDTL-XNMGPUDCSA-N 0 0 475.633 5.590 50 30 JKEARN CCCCCCCCCCCCS(=O)(=O)/C(=C(/c1ccccc1)[N+](=O)[O-])c1ccccc1 ZINC000100774444 569769611 /nfs/dbraw/zinc/76/96/11/569769611.db2.gz GPZLNWRKKVZKSP-QPLCGJKRSA-N 0 0 457.636 7.125 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036346405 569769624 /nfs/dbraw/zinc/76/96/24/569769624.db2.gz CVOJLPZAEMACGD-RSXGOPAZSA-N 0 0 479.596 5.420 50 30 JKEARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)c(Cl)c3)cc2)c1 ZINC000100789713 569770042 /nfs/dbraw/zinc/77/00/42/569770042.db2.gz QLAIDSLYTLUKKU-QXMHVHEDSA-N 0 0 489.380 5.805 50 30 JKEARN CCCCCCCSc1nnc2c(n1)OC(C(=O)c1ccccc1OC)=Nc1ccccc1-2 ZINC000100793274 569770280 /nfs/dbraw/zinc/77/02/80/569770280.db2.gz FIMPVZPKYJJXQN-UHFFFAOYSA-N 0 0 462.575 5.915 50 30 JKEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346623 569770341 /nfs/dbraw/zinc/77/03/41/569770341.db2.gz PKUWGIVJYQFMRH-HSZRJFAPSA-N 0 0 471.548 5.027 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)Nc1cccc(Cl)c1Cl ZINC000100813052 569770591 /nfs/dbraw/zinc/77/05/91/569770591.db2.gz IXZIVVLYUARLEY-UHFFFAOYSA-N 0 0 457.530 9.376 50 30 JKEARN O=C(c1ccc(C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F ZINC000100814781 569770720 /nfs/dbraw/zinc/77/07/20/569770720.db2.gz SNJOSDUUTGFXJX-UHFFFAOYSA-N 0 0 466.230 5.540 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc21 ZINC000100821783 569771407 /nfs/dbraw/zinc/77/14/07/569771407.db2.gz VHCCOPDPUZTEAM-UHFFFAOYSA-N 0 0 463.983 6.323 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c(C)c3)cc21 ZINC000100822118 569771414 /nfs/dbraw/zinc/77/14/14/569771414.db2.gz BIPZERSTLDJBLN-UHFFFAOYSA-N 0 0 478.010 6.631 50 30 JKEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000100822157 569771429 /nfs/dbraw/zinc/77/14/29/569771429.db2.gz BBWYNGLSMRHGTQ-OLFWJLLRSA-N 0 0 458.583 5.663 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(CC)cc3)cc21 ZINC000100821789 569771472 /nfs/dbraw/zinc/77/14/72/569771472.db2.gz LUYVJDKMQCLFMW-UHFFFAOYSA-N 0 0 457.592 6.232 50 30 JKEARN O=C1c2ccccc2C(=NS(=O)(=O)c2cccs2)C=C1Nc1ccc(N=Nc2ccccc2)cc1 ZINC000100822298 569771548 /nfs/dbraw/zinc/77/15/48/569771548.db2.gz ZDYWPYSHCNWLKT-GQJMDGETSA-N 0 0 498.589 6.534 50 30 JKEARN CCCCc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 ZINC000100822450 569771549 /nfs/dbraw/zinc/77/15/49/569771549.db2.gz CHLWBEYRRDCNHM-OLFWJLLRSA-N 0 0 462.546 5.539 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1)c1ccccc21 ZINC000100822726 569771572 /nfs/dbraw/zinc/77/15/72/569771572.db2.gz VSDSYXDMLUZRIO-UHFFFAOYSA-N 0 0 497.588 6.962 50 30 JKEARN O=C1c2ccccc2C(NS(=O)(=O)c2cccs2)=CC1=Nc1cc(Cl)ccc1Cl ZINC000100822455 569771586 /nfs/dbraw/zinc/77/15/86/569771586.db2.gz QCQGXLAQZJBMEG-JLPGSUDCSA-N 0 0 463.367 5.425 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(-c2csc(Br)n2)cc1 ZINC000100852831 569772375 /nfs/dbraw/zinc/77/23/75/569772375.db2.gz QQYIXEWZCKVNTP-UHFFFAOYSA-N 0 0 480.556 9.433 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2c(NCCC)nc3ccccn3c2=O)SC1=S ZINC000100854835 569772378 /nfs/dbraw/zinc/77/23/78/569772378.db2.gz FHPXAUYYQNTWSS-FBMGVBCBSA-N 0 0 458.653 5.078 50 30 JKEARN CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-c2nnc(SC)s2)cc1 ZINC000100853526 569772388 /nfs/dbraw/zinc/77/23/88/569772388.db2.gz BEVWPXFDOSWZAR-UHFFFAOYSA-N 0 0 496.808 8.182 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000100856267 569772488 /nfs/dbraw/zinc/77/24/88/569772488.db2.gz MPPBTXRDISEIQS-UHFFFAOYSA-N 0 0 457.530 9.376 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S ZINC000100854949 569772508 /nfs/dbraw/zinc/77/25/08/569772508.db2.gz CTWJJIUAMIXNSY-LVZFUZTISA-N 0 0 484.691 5.611 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)cc1 ZINC000100856032 569772518 /nfs/dbraw/zinc/77/25/18/569772518.db2.gz FXWZMAFMEILMMV-JWGURIENSA-N 0 0 484.643 5.678 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl ZINC000100857304 569772633 /nfs/dbraw/zinc/77/26/33/569772633.db2.gz RYYMMJSZWQMHMH-INIZCTEOSA-N 0 0 456.842 5.675 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3Cl)C2=O)cc1 ZINC000100872646 569773191 /nfs/dbraw/zinc/77/31/91/569773191.db2.gz PTUIHZDTBCTXDC-XLNRJJMWSA-N 0 0 460.064 7.485 50 30 JKEARN O=C1[C@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1 ZINC000100878539 569773985 /nfs/dbraw/zinc/77/39/85/569773985.db2.gz KZFZECYINIBJBC-KNKIXYNOSA-N 0 0 459.358 5.058 50 30 JKEARN O=C1[C@@H](Cc2cc(Cl)ccc2Cl)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1 ZINC000100878542 569774016 /nfs/dbraw/zinc/77/40/16/569774016.db2.gz KZFZECYINIBJBC-XAEDVUSASA-N 0 0 459.358 5.058 50 30 JKEARN CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OC ZINC000100894523 569774597 /nfs/dbraw/zinc/77/45/97/569774597.db2.gz AYROPQZKVDKSHX-QJOMJCCJSA-N 0 0 498.048 5.767 50 30 JKEARN Cc1noc2nc(-c3ccccc3F)cc(C(=O)Nc3ccc(Oc4ccc(CC#N)cc4)nc3)c12 ZINC000036393321 569774662 /nfs/dbraw/zinc/77/46/62/569774662.db2.gz NSZKOEKTQKCUOE-UHFFFAOYSA-N 0 0 479.471 5.843 50 30 JKEARN CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(O[C@H]3COCC=C3C)cc2)cc1 ZINC000100898949 569774731 /nfs/dbraw/zinc/77/47/31/569774731.db2.gz MGPSBMPVBXNMEF-OYXKXDHGSA-N 0 0 477.689 8.461 50 30 JKEARN CCCCCCCCn1c(=N)c2cc(OC)c(OC)cc2nc1SCc1cccc(OC)c1 ZINC000100912914 569775337 /nfs/dbraw/zinc/77/53/37/569775337.db2.gz SCHMVCGBJZZJMO-UHFFFAOYSA-N 0 0 469.651 6.194 50 30 JKEARN CCCCCCCCn1c(=N)c2cc(OC)c(OC)cc2nc1SCc1ccc(C)cc1 ZINC000100912893 569775340 /nfs/dbraw/zinc/77/53/40/569775340.db2.gz YPVRMPYCVOPYHW-UHFFFAOYSA-N 0 0 453.652 6.494 50 30 JKEARN CCCCCCCCn1c(=N)c2cc(OC)c(OC)cc2nc1SCc1ccc([N+](=O)[O-])cc1 ZINC000100912913 569775392 /nfs/dbraw/zinc/77/53/92/569775392.db2.gz ZBSFLHCJUMQXCS-UHFFFAOYSA-N 0 0 484.622 6.094 50 30 JKEARN CCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4Cl)nn3c2=O)cc1OC ZINC000100915831 569775622 /nfs/dbraw/zinc/77/56/22/569775622.db2.gz HOQYADZVXLWEPD-JWGURIENSA-N 0 0 484.021 5.377 50 30 JKEARN Cc1cc(C)c(N=C2C=C(NS(=O)(=O)c3cccc4cccnc43)c3ccccc3C2=O)c(C)c1 ZINC000100919167 569775774 /nfs/dbraw/zinc/77/57/74/569775774.db2.gz AKKWQAIMXMRSSH-SXBRIOAWSA-N 0 0 481.577 5.530 50 30 JKEARN O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C=C1Sc1cccc2cccnc21 ZINC000100919005 569775782 /nfs/dbraw/zinc/77/57/82/569775782.db2.gz TYOQYWUSKYUWHM-HFTWOUSFSA-N 0 0 490.993 5.939 50 30 JKEARN CCCCCCCCCOc1ccc(CCc2ccc(OCCCCCCCCC)cc2)cc1 ZINC000100938934 569776781 /nfs/dbraw/zinc/77/67/81/569776781.db2.gz MVAOFCQAWQAYQH-UHFFFAOYSA-N 0 0 466.750 9.731 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)C1=C(NCc2ccccc2)C[C@@H](c2ccccc2)CC1=O ZINC000100946990 569777592 /nfs/dbraw/zinc/77/75/92/569777592.db2.gz NPDWJAPJPMRBHZ-HXUWFJFHSA-N 0 0 464.487 5.835 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000100958156 569777897 /nfs/dbraw/zinc/77/78/97/569777897.db2.gz WARGEKXGCNEWHN-RBMXQFEISA-N 0 0 498.718 5.348 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1N ZINC000100969893 569778013 /nfs/dbraw/zinc/77/80/13/569778013.db2.gz URTWHPOIIBSXNV-UHFFFAOYSA-N 0 0 468.748 7.206 50 30 JKEARN CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N2CCOCC2)c(N)c1 ZINC000100969862 569778032 /nfs/dbraw/zinc/77/80/32/569778032.db2.gz PESPQZOGKWBKAF-UHFFFAOYSA-N 0 0 481.747 5.865 50 30 JKEARN CCCCCCCCCCCCCCCCN(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000101016711 569779418 /nfs/dbraw/zinc/77/94/18/569779418.db2.gz WJASRFRWSRLPJC-UHFFFAOYSA-N 0 0 454.677 6.916 50 30 JKEARN CCCCCCCCCCCCCCCCOc1cccc(C(=O)Nc2ccc(N)cc2O)c1 ZINC000101016698 569779424 /nfs/dbraw/zinc/77/94/24/569779424.db2.gz GBUSOGAPHGKKOT-UHFFFAOYSA-N 0 0 468.682 8.087 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)CN1CCOCC1 ZINC000101018315 569779608 /nfs/dbraw/zinc/77/96/08/569779608.db2.gz LYHHVWCLCVTKIG-HHHXNRCGSA-N 0 0 494.761 6.114 50 30 JKEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)no1 ZINC000101062510 569780785 /nfs/dbraw/zinc/78/07/85/569780785.db2.gz OUDWLWITJKJVSY-NHFXJNLRSA-N 0 0 481.346 5.361 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000101062620 569780800 /nfs/dbraw/zinc/78/08/00/569780800.db2.gz IXKFTJRJKUVGLB-LFVOPCPISA-N 0 0 497.414 5.829 50 30 JKEARN O=C(Oc1cccc(/C=N/c2ccc(Br)cc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000101063676 569780920 /nfs/dbraw/zinc/78/09/20/569780920.db2.gz TWWMYJNCBSDFCR-WSDLNYQXSA-N 0 0 470.235 5.235 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000101071462 569781225 /nfs/dbraw/zinc/78/12/25/569781225.db2.gz XHAZKHVAWNGMKP-JOCHJYFZSA-N 0 0 462.391 6.144 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101072645 569781452 /nfs/dbraw/zinc/78/14/52/569781452.db2.gz OHZSTCRZCLQIST-MOBKVPTQSA-N 0 0 462.343 5.692 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000101075853 569781576 /nfs/dbraw/zinc/78/15/76/569781576.db2.gz MVHWVAZTZDFAKN-NHFXJNLRSA-N 0 0 452.279 5.215 50 30 JKEARN Cc1cc(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)ccc1Br ZINC000101091883 569782192 /nfs/dbraw/zinc/78/21/92/569782192.db2.gz PZRDOXGPONCPOH-UHFFFAOYSA-N 0 0 458.277 6.953 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Br)c2)sc1C ZINC000101100242 569782750 /nfs/dbraw/zinc/78/27/50/569782750.db2.gz YKUWMQXFESZLEK-GHNGSUTGSA-N 0 0 469.360 5.149 50 30 JKEARN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)c3ccccc3)C(=O)c3ccccc3)c2)cc1 ZINC000101109290 569783120 /nfs/dbraw/zinc/78/31/20/569783120.db2.gz MRPGNTBZVTUVNN-RQZHXJHFSA-N 0 0 485.561 5.811 50 30 JKEARN COc1ccc(C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)Sc2nnc(-c3ccccc3)o2)c(F)c1 ZINC000101123543 569783696 /nfs/dbraw/zinc/78/36/96/569783696.db2.gz CSYKXRBGFSLONV-QYQHSDTDSA-N 0 0 493.476 5.193 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(C)C)cc4)c3C)C2=N)S1 ZINC000101126358 569783830 /nfs/dbraw/zinc/78/38/30/569783830.db2.gz FZBDOUOOQRKMTA-IZHZPMQVSA-N 0 0 489.689 7.197 50 30 JKEARN CO[C@H]1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2[C@@H]2[C@@H]3C(=C[C@H]4[C@H]5C=C[C@H](C5)[C@@H]34)C3C(OC(C)C)=C(OC(C)C)C(=O)[C@]321 ZINC000101142547 569784425 /nfs/dbraw/zinc/78/44/25/569784425.db2.gz PEBOIXSAFUPQGV-LSWHSULTSA-N 0 0 474.641 5.325 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C2=N)S1 ZINC000101158035 569784916 /nfs/dbraw/zinc/78/49/16/569784916.db2.gz GFAXKPFTOGXCQK-JMSPFPEISA-N 0 0 465.598 6.213 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(C)c4C)c3C)C2=N)S1 ZINC000101178360 569786337 /nfs/dbraw/zinc/78/63/37/569786337.db2.gz BGJIBAUCHADAEB-WOIBEVDJSA-N 0 0 475.662 6.691 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(Cc4ccccc4)c3C)C2=N)S1 ZINC000101196426 569786799 /nfs/dbraw/zinc/78/67/99/569786799.db2.gz REKNJHKMSFBYLF-CLKGNMONSA-N 0 0 461.635 6.133 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4)c3C)C2=N)S1 ZINC000101195401 569786804 /nfs/dbraw/zinc/78/68/04/569786804.db2.gz RLGWBOILSGNUAK-DVELLGFNSA-N 0 0 482.053 6.727 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(C)c(Cl)c4)c3C)C2=N)S1 ZINC000101200743 569786987 /nfs/dbraw/zinc/78/69/87/569786987.db2.gz FBCHKYNYBASDAH-AHXGQMSJSA-N 0 0 496.080 7.036 50 30 JKEARN CCOC(=O)Cc1ns/c(=N/C(=N/c2ccccc2)c2ccc(C)cc2)n1-c1ccccc1 ZINC000101219464 569787270 /nfs/dbraw/zinc/78/72/70/569787270.db2.gz PHCVJACQNFGODP-NBHCHVEOSA-N 0 0 456.571 5.027 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(F)ccc1F ZINC000101264430 569788488 /nfs/dbraw/zinc/78/84/88/569788488.db2.gz YVWIAWIEIZTGMX-CMJOXMDJSA-N 0 0 457.904 5.543 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cc(Cl)ccc1OC(F)F ZINC000101285455 569789150 /nfs/dbraw/zinc/78/91/50/569789150.db2.gz GCCPKCACXZLMPS-SFHVURJKSA-N 0 0 454.905 5.335 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 ZINC000101285546 569789169 /nfs/dbraw/zinc/78/91/69/569789169.db2.gz XYVZLDCJVFRAGK-DEOSSOPVSA-N 0 0 451.998 6.882 50 30 JKEARN COC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@@H](NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000037426830 569789239 /nfs/dbraw/zinc/78/92/39/569789239.db2.gz FODNEONSOZUCPZ-FXHACXQTSA-N 0 0 489.387 5.495 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101293933 569789881 /nfs/dbraw/zinc/78/98/81/569789881.db2.gz JIZHNTMMUCMAQR-JBCNATCCSA-N 0 0 480.973 5.604 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000101294515 569789995 /nfs/dbraw/zinc/78/99/95/569789995.db2.gz AEOUWHRTNSNYLY-HOGKFDNTSA-N 0 0 488.590 5.857 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000101294507 569790082 /nfs/dbraw/zinc/79/00/82/569790082.db2.gz CRRHCEHDHYYHBO-LFVOPCPISA-N 0 0 452.557 5.013 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccc(OC(=O)c3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000101305373 569790973 /nfs/dbraw/zinc/79/09/73/569790973.db2.gz BUUMXBOUMWXULV-UHFFFAOYSA-N 0 0 488.580 6.392 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3ccc(C)o3)sc3c2CCCCC3)cc1 ZINC000101309646 569791238 /nfs/dbraw/zinc/79/12/38/569791238.db2.gz YCJVNWSJAIXRDP-CVKSISIWSA-N 0 0 450.560 6.098 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101313981 569792376 /nfs/dbraw/zinc/79/23/76/569792376.db2.gz LAJZFQBDPJUKPV-IUKMQXEJSA-N 0 0 466.493 5.327 50 30 JKEARN C=CCS[C@]1(Br)NC(c2ccc(OC)cc2)=C[C@H](c2ccccc2Cl)N1 ZINC000101320916 569793398 /nfs/dbraw/zinc/79/33/98/569793398.db2.gz CPTFBXUFESZYKD-WOJBJXKFSA-N 0 0 451.817 5.549 50 30 JKEARN C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC ZINC000101335439 569793570 /nfs/dbraw/zinc/79/35/70/569793570.db2.gz PIQYHHXHUKNVIF-XIEYBQDHSA-N 0 0 498.579 5.696 50 30 JKEARN C=C(C)Cn1c(C(=O)NCc2cccc(C(F)(F)F)c2)cc2scc(Br)c21 ZINC000037542335 569793799 /nfs/dbraw/zinc/79/37/99/569793799.db2.gz ALTMOILHHMIOTJ-UHFFFAOYSA-N 0 0 457.315 5.990 50 30 JKEARN CCCCCCCCn1c(=N)c(C(=O)Nc2cc(C)ccc2C)cc2c1nc1ccccn1c2=O ZINC000101346970 569793999 /nfs/dbraw/zinc/79/39/99/569793999.db2.gz URIUZFHWZFCUEF-UHFFFAOYSA-N 0 0 471.605 5.358 50 30 JKEARN CCCCCCCCOC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@H](O)c1ccccc1 ZINC000101362847 569794414 /nfs/dbraw/zinc/79/44/14/569794414.db2.gz YMVWORYGRSZHAY-IZZNHLLZSA-N 0 0 483.630 5.124 50 30 JKEARN Cc1ccc2[nH]cc(CCN3C(=O)[C@@H](CC(=O)Nc4ccccc4)S/C3=N/C3CCCCC3)c2c1 ZINC000101379542 569795288 /nfs/dbraw/zinc/79/52/88/569795288.db2.gz YANXPIINHPZDMX-BGVLTHFVSA-N 0 0 488.657 5.680 50 30 JKEARN Cc1ccc2[nH]cc(CCN3C(=O)[C@H](CC(=O)Nc4ccccc4)S/C3=N/C3CCCCC3)c2c1 ZINC000101379539 569795293 /nfs/dbraw/zinc/79/52/93/569795293.db2.gz YANXPIINHPZDMX-SXTXFEDFSA-N 0 0 488.657 5.680 50 30 JKEARN C=CCOC(=O)C1=C(C)N(Cc2ccc(F)cc2F)C(=O)C[C@@H]1c1ccccc1C(F)(F)F ZINC000037576326 569796112 /nfs/dbraw/zinc/79/61/12/569796112.db2.gz ZLZIVGJQMGWDMU-GOSISDBHSA-N 0 0 465.418 5.503 50 30 JKEARN N#Cc1ccc(C(=O)N(Cc2ccccc2)c2cccc(CC(=O)NCc3ccc(F)cc3)c2)cc1 ZINC000037600872 569796952 /nfs/dbraw/zinc/79/69/52/569796952.db2.gz QKRLKJLQQJNMHK-UHFFFAOYSA-N 0 0 477.539 5.403 50 30 JKEARN C[C@@H](NC(=O)Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(C#N)cc2)c1)c1ccccc1 ZINC000037600648 569797023 /nfs/dbraw/zinc/79/70/23/569797023.db2.gz KHPKYPXCFFJLTB-HSZRJFAPSA-N 0 0 473.576 5.825 50 30 JKEARN C=CCNC(=O)Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(Cl)cc2Cl)c1 ZINC000037600817 569797057 /nfs/dbraw/zinc/79/70/57/569797057.db2.gz UZTWJNZXEPVBDY-UHFFFAOYSA-N 0 0 453.369 5.685 50 30 JKEARN COC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CC(C)C)C3=O)o2)c1 ZINC000101428713 569797463 /nfs/dbraw/zinc/79/74/63/569797463.db2.gz FUXAYTHUBVGJLQ-CMNMZUORSA-N 0 0 460.555 5.993 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=N)S1 ZINC000101441750 569797638 /nfs/dbraw/zinc/79/76/38/569797638.db2.gz BJNZQXACHDQTOW-NLEVOZIKSA-N 0 0 479.562 6.143 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000101451180 569797727 /nfs/dbraw/zinc/79/77/27/569797727.db2.gz FNYOEMKKUGCUFZ-PCLIKHOPSA-N 0 0 496.588 5.989 50 30 JKEARN C=CCN(C(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(C)=O)CC2)C1CCCC1 ZINC000037604131 569798334 /nfs/dbraw/zinc/79/83/34/569798334.db2.gz IZKIEEKSZIRDGY-WUFINQPMSA-N 0 0 478.608 5.434 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)CC(C)C)CC3)o1 ZINC000037605716 569798738 /nfs/dbraw/zinc/79/87/38/569798738.db2.gz LSJZZZFSBLJXFP-MUUNZHRXSA-N 0 0 490.575 5.434 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3c(C)[nH]c4ccccc43)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000038166124 569799779 /nfs/dbraw/zinc/79/97/79/569799779.db2.gz AXQICWCFWASEFT-KBVAKVRCSA-N 0 0 461.521 7.043 50 30 JKEARN CS/C(=N\c1ccccc1)N/N=C/c1cc(C)cc(/C=N/N[C@@H](Nc2ccccc2)SC)c1O ZINC000038166814 569799841 /nfs/dbraw/zinc/79/98/41/569799841.db2.gz CQSBUOCVPAJYGX-XOTAUVTDSA-N 0 0 492.674 5.357 50 30 JKEARN CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000101509226 569801183 /nfs/dbraw/zinc/80/11/83/569801183.db2.gz UPWJJALTRVMDTB-UHFFFAOYSA-N 0 0 459.715 8.844 50 30 JKEARN CCCCCCCCCCCCCCOc1ccc(NCC2=C(C)C(=O)c3ccccc3C2=O)cc1 ZINC000101509212 569801200 /nfs/dbraw/zinc/80/12/00/569801200.db2.gz OCAQDFWDYJLENL-UHFFFAOYSA-N 0 0 489.700 8.574 50 30 JKEARN CC/N=C1/S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1CC ZINC000101633934 569802274 /nfs/dbraw/zinc/80/22/74/569802274.db2.gz AAYMTICWZHKWOE-BBWXTVSKSA-N 0 0 475.408 5.349 50 30 JKEARN COc1ccccc1NC(=O)c1c(/N=C/c2ccc(C)o2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000101892709 569807467 /nfs/dbraw/zinc/80/74/67/569807467.db2.gz MKTWKIQSUIJGAV-VSWHYLHOSA-N 0 0 450.604 6.812 50 30 JKEARN CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccccc1OC)CC[C@H](C(C)(C)C)C2 ZINC000101892898 569807471 /nfs/dbraw/zinc/80/74/71/569807471.db2.gz JPRPJHQCNPRUGF-PJLCQNFYSA-N 0 0 490.669 7.309 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCCC)cc2)cc1 ZINC000102054819 569809182 /nfs/dbraw/zinc/80/91/82/569809182.db2.gz SETDHSMBNDZPFC-UHFFFAOYSA-N 0 0 468.678 8.775 50 30 JKEARN O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000102057001 569809184 /nfs/dbraw/zinc/80/91/84/569809184.db2.gz LUPXLGXHRAEHEB-UHFFFAOYSA-N 0 0 491.125 5.219 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)C1=CSC(=C2SC=CS2)S1 ZINC000102056459 569809241 /nfs/dbraw/zinc/80/92/41/569809241.db2.gz OUOMURRYIVKINS-UHFFFAOYSA-N 0 0 499.877 9.763 50 30 JKEARN O=C(Nc1ccc(Cl)c(Cl)c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000102058314 569809323 /nfs/dbraw/zinc/80/93/23/569809323.db2.gz WTDNOWTZMRLHHL-UHFFFAOYSA-N 0 0 470.065 5.830 50 30 JKEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(Cc5ccccc5)CC4)o3)o2)cc1C ZINC000039404151 569809784 /nfs/dbraw/zinc/80/97/84/569809784.db2.gz DFYUZUORFOTRLA-UHFFFAOYSA-N 0 0 468.557 5.324 50 30 JKEARN Cc1cccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cc(C)ccc5C)o4)nc3C#N)CC2)c1 ZINC000039404138 569809810 /nfs/dbraw/zinc/80/98/10/569809810.db2.gz LAKUTHDIPFWJNL-UHFFFAOYSA-N 0 0 496.567 5.273 50 30 JKEARN CCCCCCCCCCCCS(=O)(=O)N/N=C(/c1ccccc1Cl)N1CCOCC1 ZINC000102145239 569810235 /nfs/dbraw/zinc/81/02/35/569810235.db2.gz WOGJMTKQSBHVJL-BZZOAKBMSA-N 0 0 472.095 5.174 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3Cl)N(c3ccc(O)cc3)C1=O)S2 ZINC000102151569 569810242 /nfs/dbraw/zinc/81/02/42/569810242.db2.gz XAXGVZHTWSCWRP-NPGCFZLRSA-N 0 0 496.013 6.233 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000102351817 569812549 /nfs/dbraw/zinc/81/25/49/569812549.db2.gz BRFGOEPTVSSIFH-QRVBRYPASA-N 0 0 480.703 6.066 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc(OC(C)=O)c(OC)c3)C(=O)O2)cc1 ZINC000102737940 569818978 /nfs/dbraw/zinc/81/89/78/569818978.db2.gz NTELNYONFNAQPM-PLRJNAJWSA-N 0 0 493.600 6.485 50 30 biogenic JKEARN CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000040158362 569822060 /nfs/dbraw/zinc/82/20/60/569822060.db2.gz JIYDSVRRPAEKEJ-UHFFFAOYSA-N 0 0 494.514 5.140 50 30 JKEARN N#C[C@H](C(=O)c1cc2c(s1)-c1ccccc1CC2)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000040162363 569822979 /nfs/dbraw/zinc/82/29/79/569822979.db2.gz VQTGVHQCODRNET-QGZVFWFLSA-N 0 0 457.580 5.181 50 30 JKEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(Oc3ccccc3)c2)n1 ZINC000102856776 569824566 /nfs/dbraw/zinc/82/45/66/569824566.db2.gz ZTVUDJRBZSSKLH-SBXHHDGASA-N 0 0 468.534 5.870 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102857154 569824599 /nfs/dbraw/zinc/82/45/99/569824599.db2.gz KAECQKCDAJFPEQ-JBCNATCCSA-N 0 0 460.486 5.070 50 30 JKEARN O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(Cl)c2)C1=C([O-])c1ccccc1 ZINC000102862727 569825225 /nfs/dbraw/zinc/82/52/25/569825225.db2.gz HYJRTTKGYWMTRM-YDJIHCHBSA-N 0 0 464.905 5.715 50 30 JKEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102863863 569825342 /nfs/dbraw/zinc/82/53/42/569825342.db2.gz ZEIDOMIVMXZGKS-NGAXIMOQSA-N 0 0 483.564 5.073 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102863984 569825412 /nfs/dbraw/zinc/82/54/12/569825412.db2.gz BEHJXNNJZXWHCR-WOOAAIBNSA-N 0 0 454.935 5.048 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102863980 569825417 /nfs/dbraw/zinc/82/54/17/569825417.db2.gz BEHJXNNJZXWHCR-LFVOPCPISA-N 0 0 454.935 5.048 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC ZINC000102865528 569825561 /nfs/dbraw/zinc/82/55/61/569825561.db2.gz MEBBSVOCNDZUJP-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102866570 569825787 /nfs/dbraw/zinc/82/57/87/569825787.db2.gz DGRYNWSODVPBQD-AYWGPLOBSA-N 0 0 488.565 6.038 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102866567 569825814 /nfs/dbraw/zinc/82/58/14/569825814.db2.gz DGRYNWSODVPBQD-ZHHPLPSFSA-N 0 0 488.565 6.038 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102874082 569826102 /nfs/dbraw/zinc/82/61/02/569826102.db2.gz BOXQOZQBSQZYGL-BUANBSPESA-N 0 0 488.540 5.687 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000102873940 569826144 /nfs/dbraw/zinc/82/61/44/569826144.db2.gz KGZUFTDTFQZXMA-HFEWCJDKSA-N 0 0 485.521 5.448 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102874826 569826322 /nfs/dbraw/zinc/82/63/22/569826322.db2.gz GDCAIZYMFFCROB-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102875793 569826408 /nfs/dbraw/zinc/82/64/08/569826408.db2.gz DXBDLTNNHAQFEW-HFEWCJDKSA-N 0 0 474.538 5.449 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102874863 569826441 /nfs/dbraw/zinc/82/64/41/569826441.db2.gz PNWFUJBNBQJTIS-KXDYMIPJSA-N 0 0 498.579 5.206 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102876292 569826556 /nfs/dbraw/zinc/82/65/56/569826556.db2.gz HTCZOPKWYZMJKR-SBXHHDGASA-N 0 0 484.577 5.938 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102927695 569827028 /nfs/dbraw/zinc/82/70/28/569827028.db2.gz CDQWSMFJDQMGHD-FGEDTZIGSA-N 0 0 497.591 5.463 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102929266 569827479 /nfs/dbraw/zinc/82/74/79/569827479.db2.gz WTWMODYDTVZXMW-CJJGVWJISA-N 0 0 487.552 5.254 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102929262 569827610 /nfs/dbraw/zinc/82/76/10/569827610.db2.gz WTWMODYDTVZXMW-CZNAVJSXSA-N 0 0 487.552 5.254 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102929477 569827741 /nfs/dbraw/zinc/82/77/41/569827741.db2.gz IOBHGKJENJVUDB-ZZIWUOEGSA-N 0 0 468.578 6.156 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102929491 569827863 /nfs/dbraw/zinc/82/78/63/569827863.db2.gz HDVMXDFUOQHPJW-HOGKFDNTSA-N 0 0 490.512 5.079 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2)cc1 ZINC000102929762 569827905 /nfs/dbraw/zinc/82/79/05/569827905.db2.gz AYTDPVWIHNMCMK-BUANBSPESA-N 0 0 470.550 5.548 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102930394 569828044 /nfs/dbraw/zinc/82/80/44/569828044.db2.gz HQJGLAQTORUYTL-NHFXJNLRSA-N 0 0 462.552 5.301 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1C ZINC000102930852 569828210 /nfs/dbraw/zinc/82/82/10/569828210.db2.gz VQSICZYHAFPQRX-HOGKFDNTSA-N 0 0 483.351 5.327 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102930855 569828243 /nfs/dbraw/zinc/82/82/43/569828243.db2.gz WXOPRGPBFOSOSV-ZLYDLHQSSA-N 0 0 483.564 5.421 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102930903 569828253 /nfs/dbraw/zinc/82/82/53/569828253.db2.gz CVQLEJBKECUKBG-MOBKVPTQSA-N 0 0 458.514 5.679 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102931316 569828477 /nfs/dbraw/zinc/82/84/77/569828477.db2.gz YOBBYNSMQXJTOK-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102931926 569828604 /nfs/dbraw/zinc/82/86/04/569828604.db2.gz GAMSXWJMNNCKEN-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102932148 569828827 /nfs/dbraw/zinc/82/88/27/569828827.db2.gz YCURDDZOYMNJEO-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102932429 569828898 /nfs/dbraw/zinc/82/88/98/569828898.db2.gz YQUIKXYQJMHPDQ-AYWGPLOBSA-N 0 0 486.549 5.330 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102932831 569829065 /nfs/dbraw/zinc/82/90/65/569829065.db2.gz CAXUNLQQLRRLCY-AYWGPLOBSA-N 0 0 470.550 5.548 50 30 JKEARN Cc1ccc([C@]2(C(F)(F)F)NC(=O)N(C3CCCCC3)/C(=N/C3CCCCC3)S2)cc1 ZINC000102945630 569829703 /nfs/dbraw/zinc/82/97/03/569829703.db2.gz UOYKLIOXIYKNJD-RHGSLLQMSA-N 0 0 453.574 6.490 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000102948787 569829716 /nfs/dbraw/zinc/82/97/16/569829716.db2.gz YBOXMHBGAXXTIR-GDLZYMKVSA-N 0 0 489.619 6.960 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000102992272 569830782 /nfs/dbraw/zinc/83/07/82/569830782.db2.gz JPYHFNOUKCCPJX-LICLKQGHSA-N 0 0 478.593 5.256 50 30 JKEARN CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(OC)c2)s1 ZINC000102992815 569830801 /nfs/dbraw/zinc/83/08/01/569830801.db2.gz NHFZVGDBFBHOBS-QFIPXVFZSA-N 0 0 480.634 5.240 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(CCc3ccccc3)nc3sc(C)c(C)c32)CC1 ZINC000102992378 569830829 /nfs/dbraw/zinc/83/08/29/569830829.db2.gz WNWCVEWLIDXVKZ-UHFFFAOYSA-N 0 0 478.706 6.102 50 30 JKEARN CCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(OC)c2)s1 ZINC000102992818 569830851 /nfs/dbraw/zinc/83/08/51/569830851.db2.gz NHFZVGDBFBHOBS-JOCHJYFZSA-N 0 0 480.634 5.240 50 30 JKEARN CCCCCCCC(=O)N1CCCN(c2nc(CC(C)C)nc3c2cnn3-c2ccccc2)CC1 ZINC000102992205 569830855 /nfs/dbraw/zinc/83/08/55/569830855.db2.gz PSJYKERTCJWYOD-UHFFFAOYSA-N 0 0 476.669 5.413 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(C)o1)Cc1ccc2c(c1)OCO2)CC(C)C ZINC000102995633 569830940 /nfs/dbraw/zinc/83/09/40/569830940.db2.gz QVNNXXZXQQHVDU-UHFFFAOYSA-N 0 0 498.664 6.081 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)[C@H](C)CC ZINC000102995489 569830951 /nfs/dbraw/zinc/83/09/51/569830951.db2.gz AXHTYRUNWVZUEJ-JOCHJYFZSA-N 0 0 474.686 6.794 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1cccs1)Cc1ccccc1)C[C@H]1CCCO1 ZINC000102995726 569831001 /nfs/dbraw/zinc/83/10/01/569831001.db2.gz FIOBUORMSVCVGO-RUZDIDTESA-N 0 0 484.706 6.035 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(-n2nc(OCCOCC)nc2-c2ccccc2F)cc1 ZINC000102993670 569831008 /nfs/dbraw/zinc/83/10/08/569831008.db2.gz WRGOHIHDDJKAPB-UHFFFAOYSA-N 0 0 468.573 5.788 50 30 JKEARN CCCCCCCCCC(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1 ZINC000102997951 569831116 /nfs/dbraw/zinc/83/11/16/569831116.db2.gz KRDOPCNFIXRLSX-DEOSSOPVSA-N 0 0 454.561 7.577 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1 ZINC000102998150 569831126 /nfs/dbraw/zinc/83/11/26/569831126.db2.gz TXJJRBDEAPHBRP-HSZRJFAPSA-N 0 0 496.652 6.151 50 30 JKEARN CCCCCCCCCC(=O)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(C)C ZINC000102997398 569831162 /nfs/dbraw/zinc/83/11/62/569831162.db2.gz WOHBNOXVTDADOG-UHFFFAOYSA-N 0 0 474.686 6.794 50 30 JKEARN CCCCCCCCCC(=O)N(CC(=O)N(Cc1ccco1)Cc1ccccc1)CC(C)C ZINC000102997665 569831168 /nfs/dbraw/zinc/83/11/68/569831168.db2.gz PUJDGMVQSLROBE-UHFFFAOYSA-N 0 0 454.655 6.434 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(=O)CCCCCCCCCCC ZINC000102999624 569831241 /nfs/dbraw/zinc/83/12/41/569831241.db2.gz YIFAKAUNTAAXEW-UHFFFAOYSA-N 0 0 466.666 6.744 50 30 JKEARN CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2cccc(OC)c2)s1 ZINC000102999869 569831278 /nfs/dbraw/zinc/83/12/78/569831278.db2.gz KZYILBVAGDNTHN-QFIPXVFZSA-N 0 0 486.682 6.064 50 30 JKEARN CCCCCCCCCCCCCCCCCCN1C(=O)c2ccc3c4c(ccc(c42)C1=O)CC3 ZINC000103001686 569831373 /nfs/dbraw/zinc/83/13/73/569831373.db2.gz PTKQLEXHZBLPOL-UHFFFAOYSA-N 0 0 475.717 8.796 50 30 JKEARN CCCCCCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1 ZINC000103006591 569831510 /nfs/dbraw/zinc/83/15/10/569831510.db2.gz ZSLSSLFJQWWFQZ-UHFFFAOYSA-N 0 0 463.091 6.500 50 30 JKEARN CN(C)c1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000103015953 569831768 /nfs/dbraw/zinc/83/17/68/569831768.db2.gz IAEXSGSFAXRQCN-VWLOTQADSA-N 0 0 476.418 6.373 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N2CCC(c3cn(CCOCC)c4ccccc34)CC2)cc1 ZINC000103016931 569831861 /nfs/dbraw/zinc/83/18/61/569831861.db2.gz LFJZZDMOHPNCRP-UHFFFAOYSA-N 0 0 490.688 7.047 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCCC[C@H]1NC(=O)N[C@H]1C ZINC000103028826 569832007 /nfs/dbraw/zinc/83/20/07/569832007.db2.gz LPZXTQNJJLOMQX-SAWYMBPVSA-N 0 0 487.431 5.916 50 30 JKEARN Cc1ccn2c(c1)nc(-c1cccc(F)c1F)c2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000103030728 569832102 /nfs/dbraw/zinc/83/21/02/569832102.db2.gz CDDBRBGGBGTQNV-UHFFFAOYSA-N 0 0 499.361 6.878 50 30 JKEARN CCCCCOc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1 ZINC000103050166 569832333 /nfs/dbraw/zinc/83/23/33/569832333.db2.gz UQZCUCZNTJCTPY-XMMPIXPASA-N 0 0 477.630 5.605 50 30 JKEARN CCCCCCCCCC(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2C)CC1 ZINC000103061964 569832445 /nfs/dbraw/zinc/83/24/45/569832445.db2.gz MMXXMDZYVPVACP-KAYWLYCHSA-N 0 0 497.724 5.532 50 30 JKEARN O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 ZINC000103104222 569832908 /nfs/dbraw/zinc/83/29/08/569832908.db2.gz FKLDUTSYONJXBU-UHFFFAOYSA-N 0 0 491.338 5.471 50 30 JKEARN CCCCCCCCn1c(SCC(=O)NC(=O)NC(C)C)nnc1-c1ccc(Cl)cc1 ZINC000103124596 569832982 /nfs/dbraw/zinc/83/29/82/569832982.db2.gz WIVAWHMBUBFHAD-UHFFFAOYSA-N 0 0 466.051 5.285 50 30 JKEARN CCCCCCCCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1ccc(Cl)cc1 ZINC000103124586 569832995 /nfs/dbraw/zinc/83/29/95/569832995.db2.gz ZTGLOUZDLBLHBF-UHFFFAOYSA-N 0 0 499.124 7.561 50 30 JKEARN CCCCCCCCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccc(Cl)cc1 ZINC000103124575 569833008 /nfs/dbraw/zinc/83/30/08/569833008.db2.gz ABWDPIQFJVMSAJ-UHFFFAOYSA-N 0 0 485.097 7.307 50 30 JKEARN CCCCCCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(Cl)cc1 ZINC000103124551 569833016 /nfs/dbraw/zinc/83/30/16/569833016.db2.gz NIUNATQGTRUUMM-UHFFFAOYSA-N 0 0 499.080 6.892 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000103143779 569833389 /nfs/dbraw/zinc/83/33/89/569833389.db2.gz TZOGTCFCUROYOO-ZHHPLPSFSA-N 0 0 471.981 5.286 50 30 JKEARN Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cc(Cl)ccc3Cl)C(=O)c3ccccc32)cc1 ZINC000103321166 569834590 /nfs/dbraw/zinc/83/45/90/569834590.db2.gz CSPUQCZFJXWDCF-OOAXWGSJSA-N 0 0 471.365 5.672 50 30 JKEARN Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc4ccccc43)C(=O)c3ccccc32)cc1 ZINC000103321204 569834648 /nfs/dbraw/zinc/83/46/48/569834648.db2.gz WFEWQRVKCAOTEO-GNVQSUKOSA-N 0 0 452.535 5.519 50 30 JKEARN O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 ZINC000103475037 569835349 /nfs/dbraw/zinc/83/53/49/569835349.db2.gz PMLDSAUUCZTYCH-VKGTZQKMSA-N 0 0 470.956 7.100 50 30 JKEARN Oc1ccc(/C=N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)c(O)c1 ZINC000103526714 569835748 /nfs/dbraw/zinc/83/57/48/569835748.db2.gz NPRXHBBXQLQTFF-SPKSAGFJSA-N 0 0 466.360 5.314 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000103534365 569835861 /nfs/dbraw/zinc/83/58/61/569835861.db2.gz BVWZBFILBHXZRP-RSXGOPAZSA-N 0 0 465.380 7.109 50 30 JKEARN CCCCCCCCc1ccc2c(c1)sc1c3ccc(CCCCCCCC)cc3sc21 ZINC000103685503 569837096 /nfs/dbraw/zinc/83/70/96/569837096.db2.gz YWIGIVGUASXDPK-UHFFFAOYSA-N 0 0 464.784 11.075 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccc(CC)cc3)c2C)C1=O ZINC000103698590 569837098 /nfs/dbraw/zinc/83/70/98/569837098.db2.gz WVKFNAQFLQIACN-KOEQRZSOSA-N 0 0 486.637 6.509 50 30 JKEARN CCc1ccc(S(=O)(=O)/N=C2\C=C(Sc3nc4ccccc4s3)C(=O)c3ccccc32)cc1 ZINC000103746981 569837650 /nfs/dbraw/zinc/83/76/50/569837650.db2.gz PHSIZVVDRGZEDU-SZXQPVLSSA-N 0 0 490.631 5.909 50 30 JKEARN O=c1nc(Nc2ccccc2)ccn1[C@H](/N=C(\Cl)c1ccccc1)C(Cl)(Cl)Cl ZINC000103751532 569837812 /nfs/dbraw/zinc/83/78/12/569837812.db2.gz OWWPVCCHSWEGEZ-PBRFOAMMSA-N 0 0 456.160 5.541 50 30 JKEARN C=CCOc1ccc(C=C2SC(Nc3ccc(CC)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000103771229 569838088 /nfs/dbraw/zinc/83/80/88/569838088.db2.gz NWBACMGENDBFII-HAVVHWLPSA-N 0 0 479.598 5.756 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000103854537 569838493 /nfs/dbraw/zinc/83/84/93/569838493.db2.gz OXEWUFKNUDNEBS-ZHHPLPSFSA-N 0 0 491.927 5.152 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2Cl)cc1 ZINC000103854592 569838540 /nfs/dbraw/zinc/83/85/40/569838540.db2.gz SEFGNIWNHSGWEQ-ZHHPLPSFSA-N 0 0 491.927 5.152 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000043765394 569838653 /nfs/dbraw/zinc/83/86/53/569838653.db2.gz OVWKFAVFODTVTM-GVAUOCQISA-N 0 0 453.904 5.763 50 30 JKEARN COc1cc(Cc2ccc(NC=CC(=O)c3ccco3)c(OC)c2)ccc1NC=CC(=O)c1ccco1 ZINC000103932940 569839427 /nfs/dbraw/zinc/83/94/27/569839427.db2.gz XQWFHUNMEGKVEY-XSYHWHKQSA-N 0 0 498.535 6.098 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(F)cc2)cc1 ZINC000044859122 569839498 /nfs/dbraw/zinc/83/94/98/569839498.db2.gz MMUWBRPLEGABJP-XMMPIXPASA-N 0 0 474.536 5.331 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(F)c(F)c2)cc1C ZINC000044858967 569839500 /nfs/dbraw/zinc/83/95/00/569839500.db2.gz IYIKRJXAOPYVKK-XMMPIXPASA-N 0 0 476.527 5.689 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(CC)cc2)cc1 ZINC000044859134 569839513 /nfs/dbraw/zinc/83/95/13/569839513.db2.gz MJXAKGZNTBWOKG-SANMLTNESA-N 0 0 484.600 5.755 50 30 JKEARN Cc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(Cl)cc2)c1 ZINC000044858755 569839515 /nfs/dbraw/zinc/83/95/15/569839515.db2.gz XHQPQGMGMGNECI-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1 ZINC000044859165 569839609 /nfs/dbraw/zinc/83/96/09/569839609.db2.gz LJRTVPVFZWOLAB-DEOSSOPVSA-N 0 0 456.546 5.111 50 30 JKEARN CCN(Cc1ccccc1)c1ccc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000044973909 569839788 /nfs/dbraw/zinc/83/97/88/569839788.db2.gz OSYZQFRTANJFLR-JOCHJYFZSA-N 0 0 486.641 6.072 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(N)c1[C@H]2c1ccc(O)cc1 ZINC000044973593 569839851 /nfs/dbraw/zinc/83/98/51/569839851.db2.gz OIHZHVQLKHEARG-FQEVSTJZSA-N 0 0 458.587 5.257 50 30 JKEARN CC[C@H](C)c1ccc(NC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)NCc2ccncc2)cc1 ZINC000045940436 569840427 /nfs/dbraw/zinc/84/04/27/569840427.db2.gz QASAFERZHXCKGW-SFHVURJKSA-N 0 0 476.577 5.019 50 30 JKEARN O=C(N/C(=N/c1cccc(C(F)(F)F)c1)NCc1ccncc1)c1cccc(Br)c1 ZINC000045940451 569840447 /nfs/dbraw/zinc/84/04/47/569840447.db2.gz BARUUGDEOKGVKU-UHFFFAOYSA-N 0 0 477.284 5.070 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc([C@@H](C)CC)cc2)cc1OCC ZINC000045940401 569840477 /nfs/dbraw/zinc/84/04/77/569840477.db2.gz HXSNJXGWGRXWJR-FQEVSTJZSA-N 0 0 474.605 5.791 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000104132015 569841666 /nfs/dbraw/zinc/84/16/66/569841666.db2.gz YQDUGMGWVWPHCD-NHFXJNLRSA-N 0 0 468.734 5.729 50 30 JKEARN COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000104141144 569841998 /nfs/dbraw/zinc/84/19/98/569841998.db2.gz YQWHJJQFNQTAEX-CCJJVKHUSA-N 0 0 455.510 5.195 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000104198607 569842879 /nfs/dbraw/zinc/84/28/79/569842879.db2.gz WDXVCBLCYYMPHY-CZNAVJSXSA-N 0 0 487.552 5.254 50 30 JKEARN Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)cc1 ZINC000048513666 569846095 /nfs/dbraw/zinc/84/60/95/569846095.db2.gz UQGMIKNUZKGOEQ-INIZCTEOSA-N 0 0 466.632 5.860 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2cccc(O)c2)cc1C ZINC000049001397 569846842 /nfs/dbraw/zinc/84/68/42/569846842.db2.gz CRYNPEBCYLSSLM-DEOSSOPVSA-N 0 0 456.546 5.116 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000105003501 569849493 /nfs/dbraw/zinc/84/94/93/569849493.db2.gz AOLKGHMBDHOWET-ZEQRLZLVSA-N 0 0 496.051 5.935 50 30 JKEARN C=CCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1OC ZINC000049611602 569849807 /nfs/dbraw/zinc/84/98/07/569849807.db2.gz WJDIFXKAMNOLBK-LUJVFJMUSA-N 0 0 490.003 5.681 50 30 JKEARN O=C(Nc1ccc2c(c1)OCCO2)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000049629677 569849859 /nfs/dbraw/zinc/84/98/59/569849859.db2.gz TXCBEXOSHUQRNL-GDLZYMKVSA-N 0 0 464.565 6.490 50 30 JKEARN COc1cc(C(=O)/C(=C\c2csc(-c3ccccc3)n2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000051065499 569850458 /nfs/dbraw/zinc/85/04/58/569850458.db2.gz MOMDZWTUYJLJPT-HMMYKYKNSA-N 0 0 497.576 6.136 50 30 JKEARN CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C)c(Cl)c1 ZINC000050860236 569850460 /nfs/dbraw/zinc/85/04/60/569850460.db2.gz IQRSCTQKTHLGCN-UHFFFAOYSA-N 0 0 459.037 8.276 50 30 JKEARN CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(Br)cc1 ZINC000050704701 569850516 /nfs/dbraw/zinc/85/05/16/569850516.db2.gz KRUXHRPHJVDYKG-UHFFFAOYSA-N 0 0 489.461 8.077 50 30 JKEARN CCCCCCCSc1nnc2c3sc4nc(CC(C)C)c5c(c4c3ncn12)CCCC5 ZINC000053319280 569852484 /nfs/dbraw/zinc/85/24/84/569852484.db2.gz LRIPAWAJNZIPIF-UHFFFAOYSA-N 0 0 467.708 7.027 50 30 JKEARN C#CCOc1c(C=C2SC(Nc3cc(C)cc(C)c3)=NC2=O)cc(Br)cc1OC ZINC000105057640 569852600 /nfs/dbraw/zinc/85/26/00/569852600.db2.gz IWUQEISVRCYOGU-YBFXNURJSA-N 0 0 471.376 5.169 50 30 JKEARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=Nc4ccccc4C)c4ccccc4C3c3ccccc32)cc1 ZINC000105159955 569852759 /nfs/dbraw/zinc/85/27/59/569852759.db2.gz YWJVRXGSOSEGBL-WYHRAMJMSA-N 0 0 498.582 5.957 50 30 JKEARN CC(C)(C)[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@H]2C1 ZINC000105322476 569852772 /nfs/dbraw/zinc/85/27/72/569852772.db2.gz OQKCDFWHWJHSTC-ZQEBRTOISA-N 0 0 482.624 6.928 50 30 JKEARN c1ccc(/N=C2/C=CC3=N[C@]45CCCC[C@H]4[C@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000105314985 569852816 /nfs/dbraw/zinc/85/28/16/569852816.db2.gz ORCOQVONIHTFKF-QAKPGMJFSA-N 0 0 467.616 7.694 50 30 JKEARN CCOCCC/N=C1/SC[C@@H](CC)N1C(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000105816585 569853462 /nfs/dbraw/zinc/85/34/62/569853462.db2.gz PBHXGFLCXBFITJ-OIUDPUMTSA-N 0 0 453.633 5.714 50 30 JKEARN CC(=[NH+][C@@H](C)C12CC3CC(CC(C3)C1)C2)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000105867130 569853513 /nfs/dbraw/zinc/85/35/13/569853513.db2.gz XGMXNAMSEQSVKI-GUHWCFNXSA-N 0 0 488.579 6.208 50 30 JKEARN C[C@@H]1CSC(=C(C(=O)/C=C\c2ccc3c(c2)OCO3)C(=O)/C=C\c2ccc3c(c2)OCO3)S1 ZINC000107393496 569856467 /nfs/dbraw/zinc/85/64/67/569856467.db2.gz VMVHEIYMHIUIOW-XJEJWAIPSA-N 0 0 480.563 5.089 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccs1 ZINC000108520019 569859536 /nfs/dbraw/zinc/85/95/36/569859536.db2.gz UKRNUAJXZWEDEO-MTUVZHAASA-N 0 0 465.622 5.935 50 30 JKEARN CN1c2ccccc2Sc2cc(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)ccc21 ZINC000109436401 569860552 /nfs/dbraw/zinc/86/05/52/569860552.db2.gz NKMXIYMBAKOSKY-QXTIGVTFSA-N 0 0 497.689 7.856 50 30 JKEARN O=C(Nc1nc2ccccc2n1Cc1ccccc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000135784232 569864451 /nfs/dbraw/zinc/86/44/51/569864451.db2.gz UMCMVWXLWKKKBL-LJQANCHMSA-N 0 0 497.317 5.218 50 30 JKEARN CCCCCCCCCCOC(=O)NCCCCNC(=O)OCCCCCCCCCC ZINC000135722978 569864501 /nfs/dbraw/zinc/86/45/01/569864501.db2.gz HAASDESTDZVGRW-UHFFFAOYSA-N 0 0 456.712 7.500 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000137401192 569864939 /nfs/dbraw/zinc/86/49/39/569864939.db2.gz GNESEKUIZGCCNM-DYAGGBNNSA-N 0 0 459.542 5.119 50 30 JKEARN C[C@@H](O[C@H]1CC[C@H](CO)[C@@H](CO)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000142732958 569867578 /nfs/dbraw/zinc/86/75/78/569867578.db2.gz OAFXFNMVCQKAED-CNTXRXOVSA-N 0 0 494.447 6.104 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000169616357 569868269 /nfs/dbraw/zinc/86/82/69/569868269.db2.gz LIOHIYLFVKLHQW-ISJGIBHGSA-N 0 0 453.904 5.763 50 30 JKEARN N#CC1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]21 ZINC000169616364 569868294 /nfs/dbraw/zinc/86/82/94/569868294.db2.gz NUJHJBOKCDRZRN-ISJGIBHGSA-N 0 0 480.911 5.532 50 30 JKEARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000169617380 569868304 /nfs/dbraw/zinc/86/83/04/569868304.db2.gz MLPGAKGZEUFMJF-AXDNEVSASA-N 0 0 468.510 5.323 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(F)cc2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000169618327 569868334 /nfs/dbraw/zinc/86/83/34/569868334.db2.gz ZAMLVYDGRVZUIN-UBFVSLLYSA-N 0 0 487.456 6.129 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccnc1 ZINC000169620121 569868367 /nfs/dbraw/zinc/86/83/67/569868367.db2.gz OCSHTUNQUAOTJF-RDAOYWKBSA-N 0 0 495.026 5.922 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000169693501 569871480 /nfs/dbraw/zinc/87/14/80/569871480.db2.gz FMJFAZQGUYXUIC-MZTCDHMNSA-N 0 0 487.596 5.308 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@@H](C(=O)OC)c3ccc(OC)cc3)C2)cc1 ZINC000169793377 569872538 /nfs/dbraw/zinc/87/25/38/569872538.db2.gz QVTTUCDVTTWMGV-XFAFFCHDSA-N 0 0 479.617 5.676 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N[C@@H]2C=C[C@@H]([C@@H](C(=O)OC)c3ccc(OC)cc3)C2)cc1 ZINC000169793375 569872564 /nfs/dbraw/zinc/87/25/64/569872564.db2.gz QVTTUCDVTTWMGV-OASJLCFRSA-N 0 0 479.617 5.676 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N[C@@H]2C=C[C@@H]([C@@H](C(=O)OCC)c3cccc(OC)c3)C2)cc1 ZINC000169793719 569872614 /nfs/dbraw/zinc/87/26/14/569872614.db2.gz UUVVLUZZEZAPOC-SKVJQKLOSA-N 0 0 493.644 6.066 50 30 JKEARN O=C(C(F)(C(F)(F)F)C(F)(F)F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000169795609 569872664 /nfs/dbraw/zinc/87/26/64/569872664.db2.gz XFMXXCDEWNANAK-VKHMYHEASA-N 0 0 482.061 5.424 50 30 JKEARN C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3cccc(C#N)c3)n2)cc1 ZINC000170623844 569873287 /nfs/dbraw/zinc/87/32/87/569873287.db2.gz IESSVPMSPYXRHS-UHFFFAOYSA-N 0 0 451.473 6.368 50 30 JKEARN COc1cc(/C=C2/OCc3nc4ccccc4c(-c4ccccc4)c3C2=O)cc(OC)c1OC ZINC000205881087 569874517 /nfs/dbraw/zinc/87/45/17/569874517.db2.gz NGFIONYWGKKSCV-LPYMAVHISA-N 0 0 453.494 5.682 50 30 JKEARN O=C(/C=C/c1ccc(/C=C\C(=O)c2ccc(Br)cc2)o1)c1ccc(Br)cc1 ZINC000211087535 569876160 /nfs/dbraw/zinc/87/61/60/569876160.db2.gz SROSLDIQNYJSQU-HEEUSZRZSA-N 0 0 486.159 6.597 50 30 JKEARN N#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)nc1S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000215681179 569877379 /nfs/dbraw/zinc/87/73/79/569877379.db2.gz BWMILYUROHLQDQ-QFIPXVFZSA-N 0 0 494.403 6.229 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)n2)cc1 ZINC000215682205 569877389 /nfs/dbraw/zinc/87/73/89/569877389.db2.gz XPWSLEULLFVPAZ-PMACEKPBSA-N 0 0 471.626 5.892 50 30 JKEARN CC(C)c1ccc(-c2c3c(N)c(C(=O)Nc4ccc(C(F)(F)F)cn4)sc3nc(N)c2C#N)cc1 ZINC000215708609 569877508 /nfs/dbraw/zinc/87/75/08/569877508.db2.gz UZAWMGDJSDHATI-UHFFFAOYSA-N 0 0 496.518 5.789 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3cccc(/N=C/c4cccnc4Cl)c3)sc2C1 ZINC000215721956 569877513 /nfs/dbraw/zinc/87/75/13/569877513.db2.gz OIGMJCCITQZEQV-VMJBBSNPSA-N 0 0 481.046 6.274 50 30 JKEARN C[C@@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1c(F)c(F)cc(F)c1F ZINC000215719926 569877550 /nfs/dbraw/zinc/87/75/50/569877550.db2.gz IDIUGKKTDUAHNM-PCMXRQBPSA-N 0 0 467.875 6.161 50 30 JKEARN C[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1c(F)c(F)cc(F)c1F ZINC000215722104 569877559 /nfs/dbraw/zinc/87/75/59/569877559.db2.gz YQJXGVVHEVYPKK-WCJGGXHISA-N 0 0 467.875 6.161 50 30 JKEARN CC[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1cccc(Cl)c1Cl ZINC000215723257 569877568 /nfs/dbraw/zinc/87/75/68/569877568.db2.gz XUYJDQAVKNVDBA-LZKBWWOWSA-N 0 0 478.832 7.302 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3ccc(/N=C/c4cccnc4Cl)cc3)sc2C1 ZINC000215722888 569877569 /nfs/dbraw/zinc/87/75/69/569877569.db2.gz ZZLJVSQMLZYZQN-JBCPZZPVSA-N 0 0 481.046 6.274 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3ccc(/N=C/c4cccnc4Cl)cc3)sc2C1 ZINC000215722932 569877586 /nfs/dbraw/zinc/87/75/86/569877586.db2.gz ZZLJVSQMLZYZQN-VMJBBSNPSA-N 0 0 481.046 6.274 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1cccs1 ZINC000215736306 569877636 /nfs/dbraw/zinc/87/76/36/569877636.db2.gz JMGIDHJNVVTATR-UHFFFAOYSA-N 0 0 475.477 5.212 50 30 JKEARN COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000215864352 569877729 /nfs/dbraw/zinc/87/77/29/569877729.db2.gz XPLWTFSJSCXAMC-WRONEBCDSA-N 0 0 466.537 6.455 50 30 JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC(C)C)cc3)CC(=O)O4)C2=O)cc1 ZINC000217703858 569881189 /nfs/dbraw/zinc/88/11/89/569881189.db2.gz QPVNQDUSIXVNMV-XYUXXQEKSA-N 0 0 456.494 5.540 50 30 biogenic JKEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@@H](c1ccccc1OCc1ccccn1)CC(=O)O3 ZINC000217997534 569882362 /nfs/dbraw/zinc/88/23/62/569882362.db2.gz NQYZOKBITFGBKT-QERUCQRHSA-N 0 0 476.488 5.113 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c1OC ZINC000218006767 569882388 /nfs/dbraw/zinc/88/23/88/569882388.db2.gz KQISWUIHTMPTKH-ANQVYJHKSA-N 0 0 482.410 5.178 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(SC)cc3)CC(=O)O4)C2=O)c1OC ZINC000218021810 569882472 /nfs/dbraw/zinc/88/24/72/569882472.db2.gz OYOSPODQHAJEKW-CVHFWEDTSA-N 0 0 474.534 5.483 50 30 biogenic JKEARN COc1nc(-c2sc(-c3ccc(Cl)cc3)nc2C)cc(-c2ccc(Cl)cc2)c1C#N ZINC000221530051 569883635 /nfs/dbraw/zinc/88/36/35/569883635.db2.gz WJCABHYRNJLIPH-UHFFFAOYSA-N 0 0 452.366 7.035 50 30 JKEARN CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000226840604 570038949 /nfs/dbraw/zinc/03/89/49/570038949.db2.gz KVNCIODQLNZVJQ-OYUWMTPXSA-N 0 0 493.950 5.550 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccc(Cl)cc3C=C[C@H]21 ZINC000229912390 570042179 /nfs/dbraw/zinc/04/21/79/570042179.db2.gz OLKUMVBPVIOVHQ-ISJGIBHGSA-N 0 0 480.911 5.532 50 30 JKEARN O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(/C=N\Cc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000230056899 570044129 /nfs/dbraw/zinc/04/41/29/570044129.db2.gz QFPRWPITGMNGQQ-TYMWITKFSA-N 0 0 468.556 5.508 50 30 JKEARN COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(C(C)C)cc3)c(=O)n21 ZINC000239038540 570048659 /nfs/dbraw/zinc/04/86/59/570048659.db2.gz DJYHQUPQCQXQSB-NDEPHWFRSA-N 0 0 496.632 5.109 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000239174128 570049217 /nfs/dbraw/zinc/04/92/17/570049217.db2.gz PIMMQBJFTSQWFM-BOVDGQEDSA-N 0 0 499.607 5.452 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Oc2ccccc2)c1 ZINC000239174134 570049220 /nfs/dbraw/zinc/04/92/20/570049220.db2.gz PITWDGFWPAQRPW-WSNNEZGNSA-N 0 0 489.568 5.044 50 30 JKEARN C=CCn1c(-c2ccccc2)c(NC(=O)c2ccco2)sc1=Nc1ccc(Br)cc1 ZINC000244718968 570054137 /nfs/dbraw/zinc/05/41/37/570054137.db2.gz LUKRQSHOIPJRGH-UHFFFAOYSA-N 0 0 480.387 6.243 50 30 JKEARN CC[C@@H](C(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)c1ccccc1 ZINC000244914739 570054372 /nfs/dbraw/zinc/05/43/72/570054372.db2.gz BBFUBDKKYGQLFX-ZOOLZETHSA-N 0 0 474.641 6.359 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Br)cc1)C2=O ZINC000245238577 570057522 /nfs/dbraw/zinc/05/75/22/570057522.db2.gz USYILRBKYRYHRW-ATANXXGXSA-N 0 0 455.436 6.335 50 30 biogenic JKEARN COc1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)ccc1OC(F)F ZINC000245241534 570058514 /nfs/dbraw/zinc/05/85/14/570058514.db2.gz IGMLVIBGKJFADA-AFIXJMGUSA-N 0 0 454.513 6.121 50 30 JKEARN COc1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]3(C)C2=O)ccc1OC(F)F ZINC000245241535 570058542 /nfs/dbraw/zinc/05/85/42/570058542.db2.gz IGMLVIBGKJFADA-DUVLSJBQSA-N 0 0 454.513 6.121 50 30 JKEARN C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccccc21 ZINC000245253550 570059572 /nfs/dbraw/zinc/05/95/72/570059572.db2.gz HBUSAPPKXSJFPL-FSLFQGKYSA-N 0 0 482.668 6.718 50 30 JKEARN CCOc1ccc(C2=C(C=Nc3ccccc3OC)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000245264639 570060976 /nfs/dbraw/zinc/06/09/76/570060976.db2.gz DQCLKFUNHLAFMG-SSEXGKCCSA-N 0 0 479.551 7.571 50 30 JKEARN N#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21 ZINC000245297282 570062689 /nfs/dbraw/zinc/06/26/89/570062689.db2.gz STVGAHHHOOXSQE-MZKUHISZSA-N 0 0 470.359 6.403 50 30 JKEARN COc1cccc(/C=C2\C[C@@H](C(C)(C)C)C/C(=C/c3cccc(OC)c3OC)C2=O)c1OC ZINC000245311109 570063333 /nfs/dbraw/zinc/06/33/33/570063333.db2.gz MKOJBGLNKRHWOA-JAMNRSEDSA-N 0 0 450.575 6.213 50 30 JKEARN C[C@@H]1CCC[C@H](N2C(=O)[C@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@H]1C ZINC000245311012 570063392 /nfs/dbraw/zinc/06/33/92/570063392.db2.gz LLHBYJHDXPSLDI-HZEBIZPDSA-N 0 0 494.529 5.167 50 30 JKEARN C[C@@H]1CCC[C@H](N2C(=O)[C@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C ZINC000245311011 570063416 /nfs/dbraw/zinc/06/34/16/570063416.db2.gz LLHBYJHDXPSLDI-GFOBUWDQSA-N 0 0 494.529 5.167 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000247857390 570070206 /nfs/dbraw/zinc/07/02/06/570070206.db2.gz USXPEFIPTBHOJD-FQJHJXCSSA-N 0 0 468.940 5.274 50 30 JKEARN CC(C)[C@@H]1CC[C@@]2(C#N)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)C[C@@H](C)C(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000248270191 570077193 /nfs/dbraw/zinc/07/71/93/570077193.db2.gz ZFEOXZZUGSBRCR-RKGFSLJESA-N 0 0 451.739 8.063 50 30 JKEARN CCCCCOc1ccc(/C=C2\C[C@@H](CC)C/C(=C/c3ccc(OCCCCC)cc3)C2=O)cc1 ZINC000249773517 570078973 /nfs/dbraw/zinc/07/89/73/570078973.db2.gz BYJRPVRBBTWPDY-KXESYCJNSA-N 0 0 474.685 8.681 50 30 JKEARN CC[C@H]1C/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)C1 ZINC000251776738 570079523 /nfs/dbraw/zinc/07/95/23/570079523.db2.gz WLSTWAIDCHWRGN-CNXTXDMLSA-N 0 0 472.629 5.216 50 30 JKEARN COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C(C(C)C)[C@@H](C[C@@H]21)[C@@H]1C(=O)C=C(Cl)C(=O)[C@@H]13 ZINC000252441340 570080621 /nfs/dbraw/zinc/08/06/21/570080621.db2.gz RBMXOEUCEBPGAY-NYUGUWORSA-N 0 0 459.026 5.491 50 30 JKEARN C=CCSc1nc2c(c(-c3ccccc3)c1C#N)C[C@@H]1[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C ZINC000252448768 570080980 /nfs/dbraw/zinc/08/09/80/570080980.db2.gz KURWASYTAYGDNT-HZDNRIFSSA-N 0 0 482.737 8.345 50 30 biogenic JKEARN C(=Nc1ccccc1N=Cc1ccccc1OCc1ccccc1)c1ccccc1OCc1ccccc1 ZINC000252460730 570081191 /nfs/dbraw/zinc/08/11/91/570081191.db2.gz HTGLITUBPYIWFI-UHFFFAOYSA-N 0 0 496.610 8.346 50 30 JKEARN CC(C)c1ccc(C=Nc2ccc(Cc3ccc(N=Cc4ccc(C(C)C)cc4)cc3)cc2)cc1 ZINC000252461455 570081318 /nfs/dbraw/zinc/08/13/18/570081318.db2.gz MPNWOIROIRAJHS-UHFFFAOYSA-N 0 0 458.649 9.025 50 30 JKEARN C[C@@]1(c2ccc(C#Cc3ccccc3)o2)Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 ZINC000252506943 570082513 /nfs/dbraw/zinc/08/25/13/570082513.db2.gz WDNVNTVAAIOQQQ-JGCGQSQUSA-N 0 0 467.568 7.286 50 30 JKEARN C[C@]1(c2ccc(C#Cc3ccccc3)o2)Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 ZINC000252506947 570082537 /nfs/dbraw/zinc/08/25/37/570082537.db2.gz WDNVNTVAAIOQQQ-YTTGMZPUSA-N 0 0 467.568 7.286 50 30 JKEARN CC[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@H]2C1 ZINC000252515390 570082755 /nfs/dbraw/zinc/08/27/55/570082755.db2.gz JLMPXCWQQNZUJX-DZOTVWCASA-N 0 0 454.570 6.292 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2ccc(C(=O)OC)cc2)C(=O)N1c1ccccc1CC ZINC000252588870 570083782 /nfs/dbraw/zinc/08/37/82/570083782.db2.gz AFLPTHITIXJSGC-DCTKNJHXSA-N 0 0 470.594 6.407 50 30 JKEARN CCOCCN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)SC1=Nc1ccccc1 ZINC000252590314 570084001 /nfs/dbraw/zinc/08/40/01/570084001.db2.gz ARIFYVGGXMUNJH-RKQNKVCSSA-N 0 0 470.392 5.571 50 30 JKEARN Cc1cccc(N=C2S/C(=C/c3ccc(-c4ccccc4Cl)o3)C(=O)N2c2cccc(C)c2)c1 ZINC000252590369 570084022 /nfs/dbraw/zinc/08/40/22/570084022.db2.gz ASBOGEIBDKTXRO-JIMKRCDISA-N 0 0 485.008 8.025 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(Sc3ccccc3)o2)SC1=Nc1ccc(OCC)cc1 ZINC000252591624 570084039 /nfs/dbraw/zinc/08/40/39/570084039.db2.gz BBMMVLMFHLMEDU-IYAWTGHFSA-N 0 0 464.612 6.844 50 30 JKEARN CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)SC1=Nc1ccc(OC)cc1 ZINC000252593616 570084258 /nfs/dbraw/zinc/08/42/58/570084258.db2.gz BLAZXVCYWSQMAK-VYYDMKJGSA-N 0 0 479.001 6.552 50 30 JKEARN Cc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c(C)n1-c1cccc(F)c1 ZINC000252594311 570084277 /nfs/dbraw/zinc/08/42/77/570084277.db2.gz BQRMZFSCDPKMAX-KXJGCGDTSA-N 0 0 471.557 6.630 50 30 JKEARN CCCOc1ccc2ccccc2c1/C=C1/SC(=Nc2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000252594624 570084281 /nfs/dbraw/zinc/08/42/81/570084281.db2.gz BUBGZCWGUADRSX-GQUXDKRHSA-N 0 0 460.555 5.649 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc(OC)c1OC ZINC000252594324 570084295 /nfs/dbraw/zinc/08/42/95/570084295.db2.gz BRDDNTBIPMQMBB-IQTBLUOKSA-N 0 0 474.582 5.559 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1OC ZINC000252593436 570084299 /nfs/dbraw/zinc/08/42/99/570084299.db2.gz BJTQENQMFAJPTD-LLLXPECQSA-N 0 0 495.398 6.275 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000252593814 570084300 /nfs/dbraw/zinc/08/43/00/570084300.db2.gz BMJNAAHPQORAQR-UHFFFAOYSA-N 0 0 477.616 5.829 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccc(OC)c(Br)c3)C(=O)N2CC)cc1 ZINC000252595000 570084387 /nfs/dbraw/zinc/08/43/87/570084387.db2.gz BWZZYCZNIHZRHE-RPDORSEYSA-N 0 0 461.381 5.480 50 30 JKEARN COc1cc(C=Nc2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1Cl ZINC000252595019 570084416 /nfs/dbraw/zinc/08/44/16/570084416.db2.gz BXJTYTZTFXORDR-UHFFFAOYSA-N 0 0 471.409 7.144 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252596018 570084503 /nfs/dbraw/zinc/08/45/03/570084503.db2.gz CFOAWZCXQVJFAO-SFHVURJKSA-N 0 0 481.927 5.814 50 30 JKEARN COc1cc(OC)c(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)cc1Br ZINC000252596519 570084511 /nfs/dbraw/zinc/08/45/11/570084511.db2.gz CJRHXHCEFURVKM-CAWYJTFNSA-N 0 0 461.381 5.317 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)SC1=Nc1cc(Cl)ccc1OC ZINC000252596286 570084514 /nfs/dbraw/zinc/08/45/14/570084514.db2.gz CHZALJYYBBNSSZ-SFHVURJKSA-N 0 0 466.390 5.291 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)N2CC)cc1 ZINC000252596381 570084519 /nfs/dbraw/zinc/08/45/19/570084519.db2.gz CIUZOJQTONIXEF-GGNNGZDKSA-N 0 0 488.657 6.183 50 30 JKEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000252596262 570084541 /nfs/dbraw/zinc/08/45/41/570084541.db2.gz CHQXAFCELAFJRC-UYJNXHFOSA-N 0 0 497.532 6.672 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)SC1=Nc1ccc(OCC)cc1 ZINC000252597545 570084627 /nfs/dbraw/zinc/08/46/27/570084627.db2.gz CSLLDBMNKRVZBC-DPQPFWEISA-N 0 0 497.620 6.550 50 30 JKEARN CN1c2ccc(Br)cc2C(=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)C1=O ZINC000252597206 570084640 /nfs/dbraw/zinc/08/46/40/570084640.db2.gz CPOMNTBAMVECDA-GFCCVEGCSA-N 0 0 456.409 5.630 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3c(C)[nH]c4ccccc43)C(=O)N2C2CCCCC2)cc1 ZINC000252596742 570084668 /nfs/dbraw/zinc/08/46/68/570084668.db2.gz CMGXBKKQCIDHAC-DFLSCLMCSA-N 0 0 459.615 6.812 50 30 JKEARN CN1c2ccc(Br)cc2C(=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)C1=O ZINC000252597207 570084686 /nfs/dbraw/zinc/08/46/86/570084686.db2.gz CPOMNTBAMVECDA-LBPRGKRZSA-N 0 0 456.409 5.630 50 30 JKEARN C=CCN1c2ccccc2/C(=C2\SC(=Nc3cc(C)cc(C)c3)N(c3cc(C)cc(C)c3)C2=O)C1=O ZINC000252598749 570084808 /nfs/dbraw/zinc/08/48/08/570084808.db2.gz DDEAPWUXXQVYFL-AWJPBTQFSA-N 0 0 493.632 6.632 50 30 JKEARN COCCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)SC1=Nc1ccccc1 ZINC000252599444 570084870 /nfs/dbraw/zinc/08/48/70/570084870.db2.gz DJECWNSIPJQXIR-MUJYFGONSA-N 0 0 497.414 6.268 50 30 JKEARN Cc1ccc(Cl)cc1-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 ZINC000252600239 570084873 /nfs/dbraw/zinc/08/48/73/570084873.db2.gz DPNJQHJYWNLWMV-UHFFFAOYSA-N 0 0 489.967 5.120 50 30 JKEARN COc1cccc(C=Nc2ccc(-c3ccc(N=Cc4cccc(OC)c4O)c(C)c3)cc2C)c1O ZINC000252599747 570084911 /nfs/dbraw/zinc/08/49/11/570084911.db2.gz DLAOZBGQQUVDBM-UHFFFAOYSA-N 0 0 480.564 6.900 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)SC1=Nc1ccc(F)cc1 ZINC000252598920 570084922 /nfs/dbraw/zinc/08/49/22/570084922.db2.gz DEOKWHXNDJTPLQ-QGZVFWFLSA-N 0 0 452.338 5.279 50 30 JKEARN COc1cc(Br)cc(C=Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)c1O ZINC000252600763 570084995 /nfs/dbraw/zinc/08/49/95/570084995.db2.gz DUOWYLGNFSCRKH-UHFFFAOYSA-N 0 0 451.320 6.339 50 30 JKEARN CCOc1ccc(C=Nc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc2)c(O)c1 ZINC000252600696 570085007 /nfs/dbraw/zinc/08/50/07/570085007.db2.gz DSWGDKOWXNTTIL-SSEXGKCCSA-N 0 0 491.591 6.906 50 30 JKEARN COc1ccc(N=C2S/C(=C\c3sccc3C)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000252600450 570085057 /nfs/dbraw/zinc/08/50/57/570085057.db2.gz DRJYZAGYFMXVFK-HOOGSHDOSA-N 0 0 473.623 6.393 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252600723 570085076 /nfs/dbraw/zinc/08/50/76/570085076.db2.gz DTHWQDQRXWAUFX-YTYDTYSUSA-N 0 0 488.609 6.215 50 30 JKEARN CCOc1cccc(/C=C2/SC(=Nc3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c1O ZINC000252601265 570085101 /nfs/dbraw/zinc/08/51/01/570085101.db2.gz DYWDVKVDGAEQHL-KBGJLFSOSA-N 0 0 472.610 6.833 50 30 JKEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000252601250 570085117 /nfs/dbraw/zinc/08/51/17/570085117.db2.gz DYNLJNXRCHMSJK-SFHVURJKSA-N 0 0 499.942 5.738 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3c[nH]c4ccc(Br)cc34)C(=O)N2C)cc1 ZINC000252602931 570085239 /nfs/dbraw/zinc/08/52/39/570085239.db2.gz FMMQMFBXBNQOPG-KCCHFVDDSA-N 0 0 484.375 5.341 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)ccc1O ZINC000252602722 570085251 /nfs/dbraw/zinc/08/52/51/570085251.db2.gz FJXNHWXWJUQJCK-PMTVTXKESA-N 0 0 458.583 6.443 50 30 JKEARN O=c1c2oc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c2ncn1N=Cc1ccccc1 ZINC000252603241 570085258 /nfs/dbraw/zinc/08/52/58/570085258.db2.gz FPBRWUBAIUJJMH-UHFFFAOYSA-N 0 0 476.923 6.407 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(sc3nc(NN=Cc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000252603265 570085263 /nfs/dbraw/zinc/08/52/63/570085263.db2.gz FPRHXMMPPWQUSZ-LJQANCHMSA-N 0 0 456.615 6.044 50 30 JKEARN COc1ccc(/C=C/C(=O)ON=Cc2ccccc2OCc2ccc(Br)cc2)cc1OC ZINC000252603472 570085346 /nfs/dbraw/zinc/08/53/46/570085346.db2.gz FRYQOGFDGJGWKV-WWPQFBBKSA-N 0 0 496.357 5.636 50 30 JKEARN CCOc1ccc(/C=C2/SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc1OC ZINC000252604121 570085408 /nfs/dbraw/zinc/08/54/08/570085408.db2.gz FWRMIAZRUAQKOZ-UYJNXHFOSA-N 0 0 458.583 6.519 50 30 JKEARN COc1ccc(/C=C\C(=O)ON=Cc2ccccc2OCc2ccc(Br)cc2)cc1OC ZINC000252603471 570085414 /nfs/dbraw/zinc/08/54/14/570085414.db2.gz FRYQOGFDGJGWKV-DANTZFQUSA-N 0 0 496.357 5.636 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NC(C)c3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000252606335 570085678 /nfs/dbraw/zinc/08/56/78/570085678.db2.gz GRFZKFYLHXCMSR-UHFFFAOYSA-N 0 0 477.370 5.016 50 30 JKEARN COc1ccc(N=C2S/C(=C\c3ccc(C)o3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000252607576 570085704 /nfs/dbraw/zinc/08/57/04/570085704.db2.gz HCNUEYYIVVGYRR-HOOGSHDOSA-N 0 0 457.555 5.925 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3ccc(C(C)C)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252608556 570085742 /nfs/dbraw/zinc/08/57/42/570085742.db2.gz HLJLJWRANMPMJP-WBLURPLBSA-N 0 0 454.639 7.743 50 30 JKEARN CC[C@@H](C)c1ccc(OCCOc2ccc(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 ZINC000252607830 570085802 /nfs/dbraw/zinc/08/58/02/570085802.db2.gz HEXQWDVVKUHMFP-JOCHJYFZSA-N 0 0 483.612 6.206 50 30 JKEARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2F)N1C1CCCCC1 ZINC000252609125 570085858 /nfs/dbraw/zinc/08/58/58/570085858.db2.gz HQNJJCVCBDMQKY-ZQTPTPKBSA-N 0 0 465.594 5.599 50 30 JKEARN COC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccc(OC)cc4)N(C)C3=O)c2C)cc1 ZINC000252609361 570085944 /nfs/dbraw/zinc/08/59/44/570085944.db2.gz HSLIWNANISNLEU-VRXUDNSFSA-N 0 0 475.570 5.123 50 30 JKEARN CN(C)c1ccc(C=Nc2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc1 ZINC000252608809 570085949 /nfs/dbraw/zinc/08/59/49/570085949.db2.gz HNIDRQLQNUXGDL-RNPORBBMSA-N 0 0 471.648 7.381 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3cc4c(cc3Cl)OCO4)C(=O)N2c2ccc(C)cc2C)c(C)c1 ZINC000252612236 570086145 /nfs/dbraw/zinc/08/61/45/570086145.db2.gz IQROFHUPLPCXOC-FJSKGQAGSA-N 0 0 491.012 7.111 50 30 JKEARN CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2CC)SC1=Nc1ccc(-c2ccccc2)cc1 ZINC000252611513 570086154 /nfs/dbraw/zinc/08/61/54/570086154.db2.gz IKCODFTTZZYDIA-UANVGHJRSA-N 0 0 487.650 6.746 50 30 JKEARN COc1cc(Br)cc(C=Nc2ccc(-c3nc4ccc(C)cc4o3)c(O)c2)c1O ZINC000252612439 570086258 /nfs/dbraw/zinc/08/62/58/570086258.db2.gz ITDWOSOUPVNZKQ-UHFFFAOYSA-N 0 0 453.292 5.736 50 30 JKEARN O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)SC(=Nc2ccccc2)N1C1CCCCC1 ZINC000252612969 570086266 /nfs/dbraw/zinc/08/62/66/570086266.db2.gz IYDLTVQWVIPTNA-OETLLKSNSA-N 0 0 486.612 7.341 50 30 JKEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1ccc(Br)cc1 ZINC000252612464 570086333 /nfs/dbraw/zinc/08/63/33/570086333.db2.gz IUBGAYCMJOKRSU-HNNXBMFYSA-N 0 0 486.313 5.058 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N2C)cc1 ZINC000252614447 570086381 /nfs/dbraw/zinc/08/63/81/570086381.db2.gz JJNRIDMVWYGKNP-KFEXUMGBSA-N 0 0 463.534 5.254 50 30 JKEARN CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000252614470 570086426 /nfs/dbraw/zinc/08/64/26/570086426.db2.gz JJYWGXPTOSJDRT-GXVPZIMRSA-N 0 0 458.539 5.437 50 30 JKEARN CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(Cl)cc2)SC1=Nc1ccccc1 ZINC000252615639 570086537 /nfs/dbraw/zinc/08/65/37/570086537.db2.gz JUBUJJXWZYFQCD-LXDPFISSSA-N 0 0 451.979 5.771 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)SC1=Nc1c(C)cccc1C ZINC000252615091 570086574 /nfs/dbraw/zinc/08/65/74/570086574.db2.gz JORWZRLJRCGSHI-GOSISDBHSA-N 0 0 495.954 6.122 50 30 JKEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252617041 570086596 /nfs/dbraw/zinc/08/65/96/570086596.db2.gz KKWFHPHWCBPLHK-OAHLLOKOSA-N 0 0 475.414 5.314 50 30 JKEARN COc1ccccc1NC(=O)CSc1nc2ccc(N=Cc3c(O)ccc4ccccc43)cc2s1 ZINC000252616596 570086668 /nfs/dbraw/zinc/08/66/68/570086668.db2.gz KBMCUDIZXSLILK-UHFFFAOYSA-N 0 0 499.617 6.645 50 30 JKEARN CCOC(=O)c1sc(N=NCc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)nc1C ZINC000252617000 570086688 /nfs/dbraw/zinc/08/66/88/570086688.db2.gz KKFPSJDTAJQMPY-UHFFFAOYSA-N 0 0 459.955 5.315 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252617433 570086707 /nfs/dbraw/zinc/08/67/07/570086707.db2.gz KSTXEOSFOFNOMR-NZWDEPGOSA-N 0 0 496.607 8.128 50 30 JKEARN C=CCN1c2ccccc2/C(=C2\SC(=Nc3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)C1=O ZINC000252617607 570086761 /nfs/dbraw/zinc/08/67/61/570086761.db2.gz KWYOICBRYKILCO-AWJPBTQFSA-N 0 0 493.632 6.632 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OC ZINC000252617706 570086926 /nfs/dbraw/zinc/08/69/26/570086926.db2.gz KYQDJJRMQPYWON-FIMHLPJISA-N 0 0 467.772 5.354 50 30 JKEARN COc1ccc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000252619386 570087031 /nfs/dbraw/zinc/08/70/31/570087031.db2.gz LOGUFIYSCGMDJR-QUUTUTFFSA-N 0 0 472.610 6.746 50 30 JKEARN COc1ccc(C=Nc2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)c2c(OC)cccc12 ZINC000252620482 570087140 /nfs/dbraw/zinc/08/71/40/570087140.db2.gz MEWMBAYHOUHNGU-UHFFFAOYSA-N 0 0 477.608 7.303 50 30 JKEARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000252620756 570087153 /nfs/dbraw/zinc/08/71/53/570087153.db2.gz MLPGAKGZEUFMJF-GTCCEBARSA-N 0 0 468.510 5.323 50 30 JKEARN O=C1/C(=C\c2ccc(N3CCCC3)c(F)c2)SC(=Nc2ccccc2)N1Cc1cccnc1 ZINC000252620391 570087165 /nfs/dbraw/zinc/08/71/65/570087165.db2.gz MDBAQOXEVOCHLL-YMTOHSTDSA-N 0 0 458.562 5.625 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccc4c(c3)OCO4)C(=O)N2C2CCCCC2)cc1 ZINC000252620479 570087193 /nfs/dbraw/zinc/08/71/93/570087193.db2.gz MEVJHMTULGFMCU-ZQXLJOGCSA-N 0 0 450.560 5.751 50 30 JKEARN CC(=NOCc1nc2c3c(ncn2n1)oc(-c1ccccc1)c3-c1ccccc1)c1ccc(C)cc1 ZINC000252620592 570087197 /nfs/dbraw/zinc/08/71/97/570087197.db2.gz MHMGEUIICQUDBG-UHFFFAOYSA-N 0 0 473.536 6.454 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C2CCCCC2)cc1 ZINC000252620478 570087199 /nfs/dbraw/zinc/08/71/99/570087199.db2.gz MEVJHMTULGFMCU-ARKVWGHASA-N 0 0 450.560 5.751 50 30 JKEARN CCCCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(C)cc1C ZINC000252620768 570087267 /nfs/dbraw/zinc/08/72/67/570087267.db2.gz MLQMYLNNZQRAJS-CSFSZXLXSA-N 0 0 453.633 6.086 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](c3cccs3)N4)sc2C1 ZINC000252621078 570087320 /nfs/dbraw/zinc/08/73/20/570087320.db2.gz MSIZTRMQVLIBOT-CDNVCLAFSA-N 0 0 491.564 5.915 50 30 JKEARN [O-]c1c(Br)cc(Br)cc1C=Nc1ccc(Br)c2cccnc12 ZINC000252621412 570087329 /nfs/dbraw/zinc/08/73/29/570087329.db2.gz MXZVDJCUTHPMHB-UHFFFAOYSA-N 0 0 484.973 5.979 50 30 JKEARN Cc1ccc(S(=O)(=O)NN=C2CC[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1 ZINC000252621658 570087425 /nfs/dbraw/zinc/08/74/25/570087425.db2.gz NEAZTFMKMHWEKU-AJKAXUQTSA-N 0 0 458.668 5.033 50 30 JKEARN C=CCN1C(=O)/C(=C2\Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(Br)cc1 ZINC000252622076 570087572 /nfs/dbraw/zinc/08/75/72/570087572.db2.gz NOBWNHPDKWDQJK-NYAPYVNCSA-N 0 0 488.432 5.618 50 30 JKEARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252623066 570087677 /nfs/dbraw/zinc/08/76/77/570087677.db2.gz OJHCFIMMXODOPQ-WBCGYQJHSA-N 0 0 479.355 5.986 50 30 JKEARN O=C1/C(=C\c2cc3c(cc2Br)OCO3)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252623065 570087681 /nfs/dbraw/zinc/08/76/81/570087681.db2.gz OJHCFIMMXODOPQ-DHASMODTSA-N 0 0 479.355 5.986 50 30 JKEARN Cc1ccccc1N=C1S/C(=C/c2ccc(-c3cccc(Cl)c3C)o2)C(=O)N1c1ccccc1C ZINC000252622934 570087682 /nfs/dbraw/zinc/08/76/82/570087682.db2.gz OGEDSYCYWJPQBY-BBPGCONVSA-N 0 0 499.035 8.334 50 30 JKEARN CCOc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000252622765 570087686 /nfs/dbraw/zinc/08/76/86/570087686.db2.gz OBZZJUYIZUREKG-UHFFFAOYSA-N 0 0 493.412 5.592 50 30 JKEARN CCN(CC)c1nc(N=NCc2c3ccccc3cc3ccccc32)nc(Nc2ccccc2)n1 ZINC000252622673 570087689 /nfs/dbraw/zinc/08/76/89/570087689.db2.gz OAFXIZACEGDFIJ-UHFFFAOYSA-N 0 0 461.573 6.214 50 30 JKEARN COc1cc(Cl)cc(/C=C2/SC(=Nc3cccc(C)c3)N(c3cccc(C)c3)C2=O)c1O ZINC000252622806 570087696 /nfs/dbraw/zinc/08/76/96/570087696.db2.gz ODCMCJCAVWQRCI-CVFAJBOZSA-N 0 0 464.974 6.480 50 30 JKEARN Cc1nn(-c2ccccc2)c(N=Cc2ccc(Cl)cc2)c1-c1cccc(Br)c1 ZINC000252623200 570087722 /nfs/dbraw/zinc/08/77/22/570087722.db2.gz OMFYIKCTGUGFCU-UHFFFAOYSA-N 0 0 450.767 7.014 50 30 JKEARN C(/C=C\c1ccccc1)=NN=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 ZINC000252623367 570087788 /nfs/dbraw/zinc/08/77/88/570087788.db2.gz OPKGOUHTZCFBTC-ICXZISLOSA-N 0 0 485.616 7.755 50 30 JKEARN C(N=Nc1nc2ccccc2s1)=C1C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 ZINC000252623341 570087814 /nfs/dbraw/zinc/08/78/14/570087814.db2.gz 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O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)C1c3ccccc3C2(C=Nc2cccc(O)c2)c2ccccc21 ZINC000252623798 570087939 /nfs/dbraw/zinc/08/79/39/570087939.db2.gz OZMCLVGDXHGLSR-AXLDUSBXSA-N 0 0 470.528 5.346 50 30 JKEARN COc1ccc(N=CC2=C(c3ccccc3)Oc3ccccc3[C@@H]2c2ccccc2)cc1NC(C)=O ZINC000252624837 570088030 /nfs/dbraw/zinc/08/80/30/570088030.db2.gz PWFGMRLPVJIPAH-PMERELPUSA-N 0 0 474.560 6.992 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3cc(C)ccc3C)N(c3ccccc3)C1=O)S2 ZINC000252624976 570088156 /nfs/dbraw/zinc/08/81/56/570088156.db2.gz PZWAQKFCOYRGDG-WUNVSMHJSA-N 0 0 473.623 6.491 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C\c3ccc(Br)o3)SC2=Nc2ccccc2)cc1 ZINC000252624892 570088164 /nfs/dbraw/zinc/08/81/64/570088164.db2.gz PXLLBMFMMUTPIP-HOMYTQLHSA-N 0 0 469.360 5.855 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC ZINC000252625270 570088193 /nfs/dbraw/zinc/08/81/93/570088193.db2.gz QGKFNGVIYWBIIQ-LJVHWXJXSA-N 0 0 458.967 5.164 50 30 JKEARN CC(=CN=Nc1nc(NCc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1)Cc1ccccc1 ZINC000252625547 570088246 /nfs/dbraw/zinc/08/82/46/570088246.db2.gz QMJSRBFBIAIWFJ-VPKMNEGTSA-N 0 0 480.532 5.637 50 30 JKEARN O=C1/C(=C/c2ccc(F)cc2F)SC(=Nc2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 ZINC000252625410 570088259 /nfs/dbraw/zinc/08/82/59/570088259.db2.gz QJKHADUKBFNNNX-XUXXXJBISA-N 0 0 480.448 5.231 50 30 JKEARN CCCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252625377 570088276 /nfs/dbraw/zinc/08/82/76/570088276.db2.gz QITKQHBDWNNRRZ-QGJBXVFPSA-N 0 0 456.564 5.125 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1\SC(=Nc3ccc4ncccc4c3)N(c3ccccc3)C1=O)S2 ZINC000252625578 570088285 /nfs/dbraw/zinc/08/82/85/570088285.db2.gz QMYRIXRTHZGRLF-YRGRTFPNSA-N 0 0 496.617 6.422 50 30 JKEARN Cc1c(/C=C2/SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000252625670 570088352 /nfs/dbraw/zinc/08/83/52/570088352.db2.gz QOTBDUWJYCQPDI-DTKXPZGASA-N 0 0 494.620 5.910 50 30 JKEARN Clc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(Cl)c1 ZINC000252626234 570088373 /nfs/dbraw/zinc/08/83/73/570088373.db2.gz QYVKJFGEPKOHJB-UHFFFAOYSA-N 0 0 450.333 6.112 50 30 JKEARN Cc1cc(/C=C2/SC(=Nc3ccc(N(C)C)cc3)N(CC(C)C)C2=O)c(C)n1-c1cccnc1 ZINC000252625977 570088438 /nfs/dbraw/zinc/08/84/38/570088438.db2.gz QTHIWDVRQWLXJX-SUVBHSIHSA-N 0 0 473.646 5.815 50 30 JKEARN CC(C)(C)c1ccc2[nH]c3c(c2c1)CCCC3=NN=C1CCCc2c3cc(C(C)(C)C)ccc3[nH]c21 ZINC000252626814 570088555 /nfs/dbraw/zinc/08/85/55/570088555.db2.gz RGBYRDZGVLVLRK-UHFFFAOYSA-N 0 0 478.684 8.110 50 30 JKEARN COc1ccccc1-c1cnnc(N=NCc2ccc(-c3cccc(Br)c3)o2)n1 ZINC000252626618 570088577 /nfs/dbraw/zinc/08/85/77/570088577.db2.gz RCFJOTXEXWEBHO-UHFFFAOYSA-N 0 0 450.296 5.016 50 30 aggregator JKEARN Cc1cccc(N=C2S/C(=C\c3ccccc3Br)C(=O)N2c2cccc(C)c2)c1 ZINC000252628334 570088756 /nfs/dbraw/zinc/08/87/56/570088756.db2.gz SNXYBKUEWYNISA-DRIWLZCMSA-N 0 0 463.400 6.875 50 30 JKEARN O=S1(=O)c2cc(N=Cc3cccc(Cl)c3)ccc2-c2ccc(N=Cc3cccc(Cl)c3)cc21 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484.394 6.616 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2Cl)[C@@H](c2ccccc2F)N2c3ccc4ccccc4c3C=C[C@@H]21 ZINC000252629401 570089001 /nfs/dbraw/zinc/08/90/01/570089001.db2.gz UFCNASDSNYHUMV-MPFGFTFXSA-N 0 0 475.954 7.406 50 30 JKEARN O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)SC(=Nc2ccccc2)N1C1CCCCCC1 ZINC000252629437 570089068 /nfs/dbraw/zinc/08/90/68/570089068.db2.gz UFTXSOQQQGSJPJ-MNAJPBKWSA-N 0 0 494.458 7.257 50 30 JKEARN CCN1C(=O)/C(=C2\C=Cc3cc(C)ccc3N2CC)SC1=Nc1ccc(Br)cc1 ZINC000252629052 570089086 /nfs/dbraw/zinc/08/90/86/570089086.db2.gz TXPGGOIYBVRDFG-SOGHKDRBSA-N 0 0 468.420 6.105 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2C)cc1 ZINC000252629843 570089154 /nfs/dbraw/zinc/08/91/54/570089154.db2.gz UOQTXXNRSYUUQR-OLZWGXQXSA-N 0 0 483.549 5.158 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3ccc(OCc4c(C)cc(C)cc4C)cc3)C(=O)N2C)cc1 ZINC000252629824 570089182 /nfs/dbraw/zinc/08/91/82/570089182.db2.gz UOJFCLRXIXMEIB-YDUKIQQBSA-N 0 0 470.638 6.987 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2CC)cc1 ZINC000252631999 570089464 /nfs/dbraw/zinc/08/94/64/570089464.db2.gz VNWKYKJRGAZHSJ-DRIWLZCMSA-N 0 0 452.963 6.623 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3cccc(OC)c3O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252633294 570089496 /nfs/dbraw/zinc/08/94/96/570089496.db2.gz WBSCECCSPNKGBM-HRCCQFLKSA-N 0 0 458.583 6.334 50 30 JKEARN Clc1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)cc1 ZINC000252633150 570089518 /nfs/dbraw/zinc/08/95/18/570089518.db2.gz WAKGUYGRUHVALM-UHFFFAOYSA-N 0 0 473.968 5.965 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)cc1Cl ZINC000252632386 570089532 /nfs/dbraw/zinc/08/95/32/570089532.db2.gz VSLNGBCPKOHOAQ-JKGLIZDUSA-N 0 0 475.353 5.026 50 30 JKEARN CCN(C(=O)c1ccc(NC(=O)c2ccc(N=Cc3cccc4ccccc34)cc2)cc1)c1ccccc1 ZINC000252633376 570089607 /nfs/dbraw/zinc/08/96/07/570089607.db2.gz WDJAWJDCNOHKNE-UHFFFAOYSA-N 0 0 497.598 7.509 50 30 JKEARN CN1C(=NC(=O)Oc2ccccc2)[C@@H](c2ccccc2Cl)N(C)[C@@H]1c1ccccc1Cl ZINC000252633497 570089621 /nfs/dbraw/zinc/08/96/21/570089621.db2.gz WDXLIGQMAWBRFV-GGAORHGYSA-N 0 0 454.357 6.208 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)SC1=Nc1c(C)cccc1C ZINC000252634053 570089626 /nfs/dbraw/zinc/08/96/26/570089626.db2.gz WJURAYLRODRELH-SFHVURJKSA-N 0 0 462.402 5.757 50 30 JKEARN CN1c2ccccc2S/C1=C1/SC(=Nc2ccc(C3CCCCC3)cc2)N(c2ccccc2)C1=O ZINC000252634173 570089630 /nfs/dbraw/zinc/08/96/30/570089630.db2.gz WKTGHTKYSUSOSB-QPXQZLGESA-N 0 0 497.689 7.913 50 30 JKEARN Cc1ccc2nc(-c3ccc(N=Cc4c5c(cc(C(C)(C)C)c4O)oc4c5CCCC4)cc3)sc2c1 ZINC000252633846 570089649 /nfs/dbraw/zinc/08/96/49/570089649.db2.gz WHEMLWRIARLKEJ-UHFFFAOYSA-N 0 0 494.660 8.650 50 30 JKEARN COc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(N=Cc3ccccc3Cl)cc2)cc1 ZINC000252633956 570089651 /nfs/dbraw/zinc/08/96/51/570089651.db2.gz WISZMQVUKPADQT-GDLZYMKVSA-N 0 0 465.984 7.455 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3ccc(N(CC)CC)cc3OC)C(=O)N2CC)cc1 ZINC000252633576 570089654 /nfs/dbraw/zinc/08/96/54/570089654.db2.gz WEIKIKDSIGUYGJ-ZYITZIQLSA-N 0 0 453.608 5.564 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(OCC)cc3)N(CCC)C2=O)cc1OC ZINC000252634259 570089757 /nfs/dbraw/zinc/08/97/57/570089757.db2.gz WLZDVCLGIIAARJ-MTTLQMSQSA-N 0 0 487.021 6.326 50 30 JKEARN CCCCCCOc1ccc(C(CCCC(=NO)c2ccc(OCCCCCC)cc2)=NO)cc1 ZINC000252635903 570089886 /nfs/dbraw/zinc/08/98/86/570089886.db2.gz XBKWCUGGYSPRAN-UHFFFAOYSA-N 0 0 482.665 7.832 50 30 JKEARN Cc1cccc(N=C2S/C(=C\c3cccc(Cl)c3Cl)C(=O)N2c2cccc(C)c2)c1 ZINC000252636318 570089950 /nfs/dbraw/zinc/08/99/50/570089950.db2.gz XHAKGAOJPZEEDV-PAMLCIOASA-N 0 0 453.394 7.419 50 30 JKEARN COc1cc(C=NN=C2c3ccccc3-c3ccccc32)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252636558 570089965 /nfs/dbraw/zinc/08/99/65/570089965.db2.gz XKCPPKOCKCESPW-UHFFFAOYSA-N 0 0 494.463 6.156 50 30 JKEARN O=C(Oc1ccc(C=Nc2ccc3oc(-c4cccnc4)nc3c2)cc1)c1ccccc1Cl ZINC000252636935 570089972 /nfs/dbraw/zinc/08/99/72/570089972.db2.gz XNWAFLYQFFNKCJ-UHFFFAOYSA-N 0 0 453.885 6.513 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccccc3)N(CCOC)C2=O)cc1Cl ZINC000252637087 570089976 /nfs/dbraw/zinc/08/99/76/570089976.db2.gz XOWNWHODTCSLRC-NLEVOZIKSA-N 0 0 463.386 5.809 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccccc4C)c3C)C(=O)N2C)cc1 ZINC000252636482 570089996 /nfs/dbraw/zinc/08/99/96/570089996.db2.gz XIRIBFFFHQDEJC-SMQJIGSPSA-N 0 0 459.571 5.423 50 30 JKEARN CCN1c2ccc(C)cc2C=C/C1=C1/SC(=Nc2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000252636095 570090025 /nfs/dbraw/zinc/09/00/25/570090025.db2.gz XDTOPWBMEVMZDR-LUTOOKDLSA-N 0 0 481.621 6.532 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)SC1=Nc1ccc(C)c(C)c1 ZINC000252637996 570090075 /nfs/dbraw/zinc/09/00/75/570090075.db2.gz XYEVOKXWXJWVIF-HXUWFJFHSA-N 0 0 457.983 5.112 50 30 JKEARN C#CCOc1ccc(/C=C2\SC(=Nc3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000252637987 570090155 /nfs/dbraw/zinc/09/01/55/570090155.db2.gz XXZYNZPNJJDMRX-CMEWOCMCSA-N 0 0 450.560 5.120 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3ccc(Sc4ccccc4)o3)SC2=Nc2ccccc2)cc1 ZINC000252638742 570090173 /nfs/dbraw/zinc/09/01/73/570090173.db2.gz YFOWDFHBWYTCEX-FZFZTRJPSA-N 0 0 498.629 7.244 50 30 JKEARN CCOC(=O)c1ccc(N=C2Sc3nc4ccccc4n3C2=Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000252639252 570090230 /nfs/dbraw/zinc/09/02/30/570090230.db2.gz YIPAKXVAODDAPV-UHFFFAOYSA-N 0 0 498.564 5.804 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc2sc(=N)oc21 ZINC000252639739 570090288 /nfs/dbraw/zinc/09/02/88/570090288.db2.gz YNEZWWOJCRJYCR-BVMCAUPKSA-N 0 0 459.552 5.791 50 30 JKEARN CC(=O)C(N=Nc1ccccc1)=C(C)NCCCCCNC(C)=C(N=Nc1ccccc1)C(C)=O ZINC000252639776 570090290 /nfs/dbraw/zinc/09/02/90/570090290.db2.gz YNOVIANJADGJGL-QKYOHQSRSA-N 0 0 474.609 5.193 50 30 JKEARN COc1ccc(-c2nc3cc(N=Cc4cccc(OC)c4O)ccc3o2)cc1Br ZINC000252639684 570090306 /nfs/dbraw/zinc/09/03/06/570090306.db2.gz YMJSBFBIRPFXRJ-UHFFFAOYSA-N 0 0 453.292 5.731 50 30 JKEARN O=C(CSc1nc2ccc(N=Cc3c(O)ccc4ccccc43)cc2s1)NC1CCCCC1 ZINC000252640044 570090327 /nfs/dbraw/zinc/09/03/27/570090327.db2.gz YPZCCWXBIVAVDK-UHFFFAOYSA-N 0 0 475.639 6.447 50 30 JKEARN Cc1cc(-c2nc3ccccc3o2)ccc1N=Cc1c(C)c(O)n2c3ccccc3nc2c1C#N ZINC000252639503 570090349 /nfs/dbraw/zinc/09/03/49/570090349.db2.gz YKTLZUMUOIUHFK-UHFFFAOYSA-N 0 0 457.493 6.240 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc2sc(=N)oc21 ZINC000252639742 570090371 /nfs/dbraw/zinc/09/03/71/570090371.db2.gz YNEZWWOJCRJYCR-SSMUJVCWSA-N 0 0 459.552 5.791 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1O ZINC000252641579 570090409 /nfs/dbraw/zinc/09/04/09/570090409.db2.gz ZFDGPFAOCUJQBX-OEMMCLACSA-N 0 0 453.745 5.051 50 30 JKEARN COc1cc(CN=Nc2ncnc3sc4c(c32)CCCC4)ccc1OCC(=O)Nc1ccccc1 ZINC000252641348 570090420 /nfs/dbraw/zinc/09/04/20/570090420.db2.gz ZCIYQWOHSSUMGF-UHFFFAOYSA-N 0 0 487.585 5.042 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3ccccc3Br)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252642573 570090507 /nfs/dbraw/zinc/09/05/07/570090507.db2.gz ZOAAJEXYFQEYRY-DRIWLZCMSA-N 0 0 463.400 6.875 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)SC1=Nc1ccc(OCC)cc1 ZINC000252642071 570090522 /nfs/dbraw/zinc/09/05/22/570090522.db2.gz ZJQBRSVDOQCSKV-GGNNGZDKSA-N 0 0 489.641 6.515 50 30 JKEARN CCOc1ccc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1C ZINC000252641802 570090573 /nfs/dbraw/zinc/09/05/73/570090573.db2.gz ZFVFOGVHHZXMRC-CQTDWDHTSA-N 0 0 470.638 7.436 50 30 JKEARN COc1cc(OC)c(/C=C2/SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)c(OC)c1 ZINC000252643108 570090613 /nfs/dbraw/zinc/09/06/13/570090613.db2.gz ZSKMEVKTGWJEDT-FOQODDTFSA-N 0 0 474.582 6.138 50 30 JKEARN COc1cc(-c2nc3ccccn3c2N=Cc2cc(Br)ccc2OC(C)C)ccc1O ZINC000252643575 570090629 /nfs/dbraw/zinc/09/06/29/570090629.db2.gz ZWLOMZXFVWWQBC-UHFFFAOYSA-N 0 0 480.362 6.016 50 30 JKEARN CCOc1cc(-c2nc3ccccn3c2N=Cc2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)ccc1O ZINC000252643483 570090644 /nfs/dbraw/zinc/09/06/44/570090644.db2.gz ZUZNQOQSVNUUCF-UHFFFAOYSA-N 0 0 498.495 6.033 50 30 JKEARN CN1C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000252643207 570090692 /nfs/dbraw/zinc/09/06/92/570090692.db2.gz ZTJOPTYFQIPKPQ-OQDPOPDBSA-N 0 0 497.418 5.001 50 30 JKEARN O=C1/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252643318 570090704 /nfs/dbraw/zinc/09/07/04/570090704.db2.gz ZUFJOXABNUXPKC-DNKROPNVSA-N 0 0 467.506 6.663 50 30 JKEARN C=CCn1c(-c2ccccc2)c(NC(=O)c2ccccc2)sc1=Nc1cccc(C(F)(F)F)c1 ZINC000252666466 570090868 /nfs/dbraw/zinc/09/08/68/570090868.db2.gz BOMRPPVYTSNLMT-UHFFFAOYSA-N 0 0 479.527 6.906 50 30 JKEARN CCCCCCCOc1ccc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC ZINC000252677795 570094055 /nfs/dbraw/zinc/09/40/55/570094055.db2.gz ZWCIFJBKTSICOT-UHFFFAOYSA-N 0 0 450.604 5.432 50 30 JKEARN CC(N=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1)c1nc2ccccc2n1C ZINC000252679314 570094164 /nfs/dbraw/zinc/09/41/64/570094164.db2.gz KRCHRYYWFMLUAP-UHFFFAOYSA-N 0 0 471.362 5.782 50 30 JKEARN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679533 570094333 /nfs/dbraw/zinc/09/43/33/570094333.db2.gz NTOCRBMSRJCASZ-BDPSOKNUSA-N 0 0 498.689 5.020 50 30 biogenic JKEARN c1ccc(N=C2C=CC3=N[C@]4(c5ccccc5)C[C@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000252679917 570094347 /nfs/dbraw/zinc/09/43/47/570094347.db2.gz SXLNDPHCVCMBHL-GUZYMRFCSA-N 0 0 489.622 8.051 50 30 JKEARN C(=Nn1c2ccccc2c2ccccc21)c1ccc(C=Nn2c3ccccc3c3ccccc32)cc1 ZINC000252679762 570094362 /nfs/dbraw/zinc/09/43/62/570094362.db2.gz QPNVJLSKXMOZLW-UHFFFAOYSA-N 0 0 462.556 7.667 50 30 JKEARN c1ccc(N=C2C=CC3=N[C@@]4(c5ccccc5)C[C@@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000252679919 570094368 /nfs/dbraw/zinc/09/43/68/570094368.db2.gz SXLNDPHCVCMBHL-WJVKJDHCSA-N 0 0 489.622 8.051 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000252680203 570094460 /nfs/dbraw/zinc/09/44/60/570094460.db2.gz XLWMRUYWHMZZTI-RBZOMFCXSA-N 0 0 482.690 5.905 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1cccs1 ZINC000252693857 570094641 /nfs/dbraw/zinc/09/46/41/570094641.db2.gz GHNHRYJACXZOME-WUIGYTNCSA-N 0 0 483.674 5.588 50 30 biogenic JKEARN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(O)C[C@H]4C(=O)O[C@H]5C[C@]6(C)CCCC(=C)[C@H]6C[C@H]45)[C@H]3C[C@@H]12 ZINC000252694608 570094796 /nfs/dbraw/zinc/09/47/96/570094796.db2.gz NHSAUJHOEYLNKH-VVHDBBMBSA-N 0 0 497.676 5.306 50 30 biogenic JKEARN COc1ccc(/C=C2\C[C@H](C(C)(C)C)C/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000252695017 570094943 /nfs/dbraw/zinc/09/49/43/570094943.db2.gz TXCISFRNGOMHIN-CLCZTFDOSA-N 0 0 450.575 6.213 50 30 JKEARN C#C[C@@H]1C[C@]2(C)[C@@H]3C=CC4=C5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2C(C)(C)[C@@H]1O ZINC000252695446 570095090 /nfs/dbraw/zinc/09/50/90/570095090.db2.gz ZZCNSZHRBUQFSV-KOWVHWIXSA-N 0 0 464.734 6.921 50 30 biogenic JKEARN C#C[C@@H]1C[C@]2(C)[C@@H]3C=CC4=C5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2C(C)(C)[C@H]1O ZINC000252695447 570095131 /nfs/dbraw/zinc/09/51/31/570095131.db2.gz ZZCNSZHRBUQFSV-WSKJGKCVSA-N 0 0 464.734 6.921 50 30 biogenic JKEARN COc1cc(/C=C2\C[C@H](C)C/C(=C/c3ccc(OCC(C)C)c(OC)c3)C2=O)ccc1OCC(C)C ZINC000253388557 570095489 /nfs/dbraw/zinc/09/54/89/570095489.db2.gz KXLXHXAPHKUYGQ-GDSWKNQTSA-N 0 0 492.656 7.239 50 30 JKEARN COc1cc(/C=C2\C[C@H](C)C/C(=C/c3ccc(OC(C)C)c(OC)c3)C2=O)ccc1OC(C)C ZINC000253388559 570095524 /nfs/dbraw/zinc/09/55/24/570095524.db2.gz RKDPFEHIFSFLFX-GRVVAKNYSA-N 0 0 464.602 6.744 50 30 JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253407013 570097276 /nfs/dbraw/zinc/09/72/76/570097276.db2.gz JLJVRARKGQUSCN-YICJJFKUSA-N 0 0 475.500 5.663 50 30 biogenic JKEARN CC(=O)O[C@]1(C#C[C@]2(OC(C)=O)C[C@H](C)S[C@@H]3CCCC[C@@H]32)C[C@H](C)S[C@H]2CCCC[C@H]21 ZINC000253489420 570100080 /nfs/dbraw/zinc/10/00/80/570100080.db2.gz FELDDAOYJBZONA-SYJMIOPTSA-N 0 0 478.720 5.762 50 30 JKEARN C[C@@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]21CCC(=O)O1)[C@H](C(=O)OC1CCCC1)CC1=CC(=O)CC[C@@]13C ZINC000253497658 570100320 /nfs/dbraw/zinc/10/03/20/570100320.db2.gz BNZWYVIOOGYHBQ-PGFKBPJTSA-N 0 0 454.607 5.306 50 30 JKEARN COc1cc(/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)ccc1OC(F)F ZINC000253497803 570100416 /nfs/dbraw/zinc/10/04/16/570100416.db2.gz CCKNOAYOJLVIGT-NFWODBOBSA-N 0 0 474.588 6.263 50 30 JKEARN COc1cc(/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)ccc1OC(F)F ZINC000253497805 570100435 /nfs/dbraw/zinc/10/04/35/570100435.db2.gz CCKNOAYOJLVIGT-PQKFOCNMSA-N 0 0 474.588 6.263 50 30 JKEARN CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O ZINC000253498103 570100516 /nfs/dbraw/zinc/10/05/16/570100516.db2.gz KESBUZBXJMXUNA-OXDRFGIKSA-N 0 0 495.704 5.785 50 30 JKEARN CC[C@H](C(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)c1ccccc1 ZINC000253498487 570100638 /nfs/dbraw/zinc/10/06/38/570100638.db2.gz BBFUBDKKYGQLFX-BWCQGYFHSA-N 0 0 474.641 6.359 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253499401 570101018 /nfs/dbraw/zinc/10/10/18/570101018.db2.gz GCYZHONUJBNDJH-YQGSTPQESA-N 0 0 455.727 7.465 50 30 biogenic JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499463 570101019 /nfs/dbraw/zinc/10/10/19/570101019.db2.gz HJPRFXLYHWGFAI-WMVDJXLRSA-N 0 0 470.782 9.418 50 30 biogenic JKEARN C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Br)cc1)C2=O ZINC000253499723 570101060 /nfs/dbraw/zinc/10/10/60/570101060.db2.gz USYILRBKYRYHRW-LMBKNKKASA-N 0 0 455.436 6.335 50 30 biogenic JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499884 570101121 /nfs/dbraw/zinc/10/11/21/570101121.db2.gz QOSWRJIBJZXASV-OIJJEZOSSA-N 0 0 496.698 9.180 50 30 biogenic JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 ZINC000253500052 570101241 /nfs/dbraw/zinc/10/12/41/570101241.db2.gz VHSUWQHYYVDVEW-HYFYGOSNSA-N 0 0 486.674 5.963 50 30 biogenic JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253500227 570101296 /nfs/dbraw/zinc/10/12/96/570101296.db2.gz ZTCKLNAEULJWDY-XSOSNQRQSA-N 0 0 460.812 9.434 50 30 biogenic JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253500226 570101407 /nfs/dbraw/zinc/10/14/07/570101407.db2.gz ZTCKLNAEULJWDY-TXENLYQTSA-N 0 0 460.812 9.434 50 30 biogenic JKEARN CCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)C(C(C)=O)=CC[C@H]4[C@H]3CC[C@H]2C1 ZINC000253501652 570102508 /nfs/dbraw/zinc/10/25/08/570102508.db2.gz LSIDWNBKDSCZRU-ADGBBFSKSA-N 0 0 470.738 8.207 50 30 JKEARN C[C@@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@]34C)[C@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O ZINC000253508440 570102704 /nfs/dbraw/zinc/10/27/04/570102704.db2.gz KRKZQUNPYMHJMV-QDSIQVGHSA-N 0 0 463.061 8.595 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253530409 570102884 /nfs/dbraw/zinc/10/28/84/570102884.db2.gz BCJRMIAGIXJFNK-TZXULJSLSA-N 0 0 498.748 7.359 50 30 biogenic JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CC[C@H](OC(=O)c5ccccc5)[C@]4(C)CC[C@H]32)C1 ZINC000253531947 570103086 /nfs/dbraw/zinc/10/30/86/570103086.db2.gz RUUXMVUZYYEGSV-HWADJWESSA-N 0 0 450.575 5.286 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCc1ccccc1 ZINC000253534221 570103569 /nfs/dbraw/zinc/10/35/69/570103569.db2.gz WPQKMAWYKDSBAX-KBASGFPNSA-N 0 0 462.630 5.880 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC(N=Nc2ccc(I)cc2)c2ccccc2)cc1 ZINC000254397360 570105652 /nfs/dbraw/zinc/10/56/52/570105652.db2.gz FVFWUNAWQMROIF-UHFFFAOYSA-N 0 0 471.258 5.757 50 30 JKEARN O=[N+]([O-])c1ccc(C=Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 ZINC000254397793 570105675 /nfs/dbraw/zinc/10/56/75/570105675.db2.gz DOOCNXDBUMXAHV-UHFFFAOYSA-N 0 0 468.556 7.728 50 30 JKEARN CCOC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@]4(C)[C@H]([C@H](C)CCC(=O)OC)CC[C@H]4[C@H]3CC[C@@H]2C1 ZINC000257347586 570152172 /nfs/dbraw/zinc/15/21/72/570152172.db2.gz LTOKGLVQQWOVDK-TYSIXFMNSA-N 0 0 474.638 5.875 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000257347734 570152191 /nfs/dbraw/zinc/15/21/91/570152191.db2.gz RYLQXYGKSQBUBH-TZDBLICCSA-N 0 0 486.718 6.707 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@@]34C)[C@@H]1C/C(=C\c1ccccc1)C2=O ZINC000257347798 570152254 /nfs/dbraw/zinc/15/22/54/570152254.db2.gz VBDGTKHVZRWMGC-AVPNPCPESA-N 0 0 462.674 7.204 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@@]342)C1 ZINC000257347924 570152271 /nfs/dbraw/zinc/15/22/71/570152271.db2.gz ZEXMJPXGJRWQQK-LEIBXNGMSA-N 0 0 454.695 7.113 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]4(C)C[C@H]4O[C@@]342)C1 ZINC000257347925 570152297 /nfs/dbraw/zinc/15/22/97/570152297.db2.gz ZEXMJPXGJRWQQK-QVZBZYTOSA-N 0 0 454.695 7.113 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257348053 570152353 /nfs/dbraw/zinc/15/23/53/570152353.db2.gz AWNANDKDJSTITK-HOFAJXAGSA-N 0 0 490.772 9.520 50 30 JKEARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]21C ZINC000257348054 570152407 /nfs/dbraw/zinc/15/24/07/570152407.db2.gz AWNANDKDJSTITK-ZQUNONPBSA-N 0 0 490.772 9.520 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@]34O[C@@H]3C[C@]3(C)[C@@H](CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C4=CC[C@@]2(O)C1 ZINC000257348777 570152519 /nfs/dbraw/zinc/15/25/19/570152519.db2.gz ISNIOROLAGBPRX-BOFSNHMVSA-N 0 0 470.694 6.228 50 30 JKEARN CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)/C(=N\O)C[C@]34C)[C@@H]12 ZINC000257348577 570152525 /nfs/dbraw/zinc/15/25/25/570152525.db2.gz HBQJTIRACWIIGL-LTCAXFKISA-N 0 0 455.727 7.753 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@]34O[C@@H]3C[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C4=CC[C@@]2(O)C1 ZINC000257348779 570152557 /nfs/dbraw/zinc/15/25/57/570152557.db2.gz ISNIOROLAGBPRX-XISWXVJUSA-N 0 0 470.694 6.228 50 30 JKEARN CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]2[C@@H]2CC[C@H]3CC(=O)C=C[C@]3(C)[C@@H]12 ZINC000257348958 570152681 /nfs/dbraw/zinc/15/26/81/570152681.db2.gz KJIRZJKRURWDIA-BWTGPMSPSA-N 0 0 456.711 7.240 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@]34O[C@@H]3C[C@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]3[C@H]4C(=O)C[C@@]2(O)C1 ZINC000257349201 570152748 /nfs/dbraw/zinc/15/27/48/570152748.db2.gz MKVNYXUNIOWZTN-IQKGBHCHSA-N 0 0 488.709 5.711 50 30 JKEARN CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C=O)=C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000257349261 570152861 /nfs/dbraw/zinc/15/28/61/570152861.db2.gz MUUMNSLXXLKUGS-ORMDQFSVSA-N 0 0 454.739 8.365 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@H]3O[C@]34[C@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@H]42)C1 ZINC000257349583 570152994 /nfs/dbraw/zinc/15/29/94/570152994.db2.gz PCXBUJPMGCYHRK-STOWCOPESA-N 0 0 456.711 7.193 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(C)(=O)=O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@]21C ZINC000257349786 570153060 /nfs/dbraw/zinc/15/30/60/570153060.db2.gz RDNPJRPSJKHSGO-VACDLDBPSA-N 0 0 480.755 6.440 50 30 JKEARN CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C ZINC000257350546 570153269 /nfs/dbraw/zinc/15/32/69/570153269.db2.gz YHJLHWNJZIEBNI-MSUUFCKFSA-N 0 0 484.658 5.416 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C ZINC000257350737 570153326 /nfs/dbraw/zinc/15/33/26/570153326.db2.gz ZTNVWNSFOFWHAJ-PUJPSMIYSA-N 0 0 486.674 5.496 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000257350739 570153332 /nfs/dbraw/zinc/15/33/32/570153332.db2.gz ZTNVWNSFOFWHAJ-WSZNPBRBSA-N 0 0 486.674 5.496 50 30 JKEARN COc1ccc2c(c1)CC[C@H]1[C@@H]3CC/C(=N\NS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CC[C@H]21 ZINC000257356148 570153423 /nfs/dbraw/zinc/15/34/23/570153423.db2.gz GGYOQFAMINOJBE-QXIJJHGKSA-N 0 0 452.620 5.194 50 30 JKEARN CC(=O)O[C@H]1CC[C@]2(C)[C@]34O[C@H]3C[C@]3(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]3[C@]43O[C@@H]3C[C@@]2(O)C1 ZINC000257358084 570153693 /nfs/dbraw/zinc/15/36/93/570153693.db2.gz RNDSCFXAHGRQTL-STZWZSPKSA-N 0 0 488.709 5.663 50 30 JKEARN Cn1c2ccccc2sc1=NN=C1SC(=N/c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000261490492 570169612 /nfs/dbraw/zinc/16/96/12/570169612.db2.gz BTWYDZSZOUOUSJ-LSQOLDDMSA-N 0 0 459.625 6.352 50 30 JKEARN COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=Cc3ccccc3)C5=O)c(=O)[nH]c2c1 ZINC000263584872 570170678 /nfs/dbraw/zinc/17/06/78/570170678.db2.gz BSKBLMFVTCVOMR-BPNSQTJDSA-N 0 0 465.461 5.006 50 30 biogenic JKEARN COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4ccc5c(c43)OC(=Cc3ccccc3)C5=O)cc2c1 ZINC000263584889 570170721 /nfs/dbraw/zinc/17/07/21/570170721.db2.gz BUSIDYMRPVHSKI-MERTWQSDSA-N 0 0 465.461 5.006 50 30 biogenic JKEARN COc1ccccc1C=C1Oc2c(ccc3c2[C@H](c2cc4ccccc4[nH]c2=O)CC(=O)O3)C1=O ZINC000263584814 570170745 /nfs/dbraw/zinc/17/07/45/570170745.db2.gz BBQXKYBYDNBVFM-QRAWFLTRSA-N 0 0 465.461 5.006 50 30 biogenic JKEARN CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3c4c5c(c(=O)oc4cc(C)c32)CCC5)cc1 ZINC000263585199 570170924 /nfs/dbraw/zinc/17/09/24/570170924.db2.gz GGMUUXGZWDTTJO-DEOSSOPVSA-N 0 0 474.597 6.770 50 30 biogenic JKEARN C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O ZINC000263585211 570170973 /nfs/dbraw/zinc/17/09/73/570170973.db2.gz GIDXONRNPYPOBX-RWFYVVHNSA-N 0 0 498.531 5.716 50 30 biogenic JKEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCCO2)[C@H](c1ccc(-c2ccccc2)o1)CC(=O)O3 ZINC000263585698 570171209 /nfs/dbraw/zinc/17/12/09/570171209.db2.gz LMIKDUTVALJRPS-YIRYVTQCSA-N 0 0 492.483 5.775 50 30 biogenic JKEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(-c4ccccc4)o2)CC(=O)O3)C1=O ZINC000263586882 570171990 /nfs/dbraw/zinc/17/19/90/570171990.db2.gz ZFXGNDPDLAJJOY-UQEONJGVSA-N 0 0 464.473 6.012 50 30 biogenic JKEARN COc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000263615420 570172798 /nfs/dbraw/zinc/17/27/98/570172798.db2.gz CHFIIHJQSQFHRG-UHFFFAOYSA-N 0 0 478.328 5.791 50 30 JKEARN CCc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000263618033 570173399 /nfs/dbraw/zinc/17/33/99/570173399.db2.gz QYFGRUFSSPAJGK-UHFFFAOYSA-N 0 0 467.518 5.055 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000263618788 570173503 /nfs/dbraw/zinc/17/35/03/570173503.db2.gz VOPOKEOJHSVUHD-UHFFFAOYSA-N 0 0 492.355 6.181 50 30 JKEARN Cc1ccc(OP(=O)(N=NCc2cc(Br)ccc2O)Oc2ccc(C)cc2)cc1 ZINC000263621570 570173721 /nfs/dbraw/zinc/17/37/21/570173721.db2.gz IIRSGKDCZHIUGI-UHFFFAOYSA-N 0 0 475.279 5.961 50 30 JKEARN O=C([O-])C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC[NH+](Cc2ccccc2Cl)CC1 ZINC000328578992 570178982 /nfs/dbraw/zinc/17/89/82/570178982.db2.gz GDFANBFVMSRDTM-UHFFFAOYSA-N 0 0 490.987 5.502 50 30 JKEARN O=C(N[C@H](C(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000328592447 570178988 /nfs/dbraw/zinc/17/89/88/570178988.db2.gz LBBATMALCODSET-UIOOFZCWSA-N 0 0 482.511 5.795 50 30 JKEARN O=C([O-])C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000328579022 570179062 /nfs/dbraw/zinc/17/90/62/570179062.db2.gz INMFJSHNRNHCCO-UHFFFAOYSA-N 0 0 490.987 5.502 50 30 JKEARN CC1(C)CC(N=Nc2nc(C(Cl)(Cl)Cl)nc3ccccc32)=CC(N2CCOCC2)C1 ZINC000334157872 570184205 /nfs/dbraw/zinc/18/42/05/570184205.db2.gz SVTCZVFKZOWHKZ-UHFFFAOYSA-N 0 0 468.816 5.261 50 30 JKEARN O=c1c2ccccc2nc2c3ccccc3c(N/N=C/c3ccc(-c4ccc(Cl)cc4)o3)nn12 ZINC000334160690 570184610 /nfs/dbraw/zinc/18/46/10/570184610.db2.gz JXMCOJZHVLGBBI-RWPZCVJISA-N 0 0 465.900 5.755 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000028615434 126892993 /nfs/dbraw/zinc/89/29/93/126892993.db2.gz XIJVEUOMJIGAOP-NVHKDRNZSA-N 0 0 497.642 5.646 50 30 JKEARN O=C1/C(=C\c2ccc(Br)o2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 ZINC000033293688 127252834 /nfs/dbraw/zinc/25/28/34/127252834.db2.gz VDXGLLQMTJPFRO-BBWXTVSKSA-N 0 0 453.361 5.715 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)c(Br)c1 ZINC000000662223 193883569 /nfs/dbraw/zinc/88/35/69/193883569.db2.gz BAJRJYLIVXEMAQ-UHFFFAOYSA-N 0 0 482.359 5.151 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N3)CCCCC2 ZINC000000674758 193890688 /nfs/dbraw/zinc/89/06/88/193890688.db2.gz LULYLQDGOSHEJK-KDOFPFPSSA-N 0 0 475.496 5.591 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(F)cc2)cc1OC ZINC000000678697 193893594 /nfs/dbraw/zinc/89/35/94/193893594.db2.gz AZSBGRYVEAOPMI-BCHFMIIMSA-N 0 0 479.548 5.156 50 30 JKEARN N#Cc1c(-c2cccc([N+](=O)[O-])c2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1 ZINC000000705936 193901028 /nfs/dbraw/zinc/90/10/28/193901028.db2.gz DPBZQJNCJRLRFF-UHFFFAOYSA-N 0 0 466.522 5.926 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC(C)C)cc1 ZINC000000781089 193911793 /nfs/dbraw/zinc/91/17/93/193911793.db2.gz HVAVXJBBVSTSPM-ACSYHNTCSA-N 0 0 454.570 6.462 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1c(F)cccc1Cl ZINC000000781332 193912287 /nfs/dbraw/zinc/91/22/87/193912287.db2.gz YMFASRWXTDUTSP-QMTYFTJSSA-N 0 0 499.966 5.421 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000000851170 193927451 /nfs/dbraw/zinc/92/74/51/193927451.db2.gz FFTOLZRNACVLRY-UHFFFAOYSA-N 0 0 453.898 6.085 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000000861404 193930113 /nfs/dbraw/zinc/93/01/13/193930113.db2.gz MHTZYNYKCHSJND-LYZGTLIUSA-N 0 0 487.596 5.551 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C(F)(F)F)c2)cc1OC ZINC000000883162 193944489 /nfs/dbraw/zinc/94/44/89/193944489.db2.gz IFNVUMYGUKTOPZ-MYUZEXMDSA-N 0 0 494.513 6.702 50 30 JKEARN N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1 ZINC000001033510 194006140 /nfs/dbraw/zinc/00/61/40/194006140.db2.gz AZFRJZFBJXGHHK-UHFFFAOYSA-N 0 0 467.978 5.795 50 30 JKEARN Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Nc1ccc(N(C)C)c(Cl)c1C#N ZINC000001036348 194007173 /nfs/dbraw/zinc/00/71/73/194007173.db2.gz CDYHMSDRKFXWFG-UHFFFAOYSA-N 0 0 464.740 6.192 50 30 JKEARN CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c1-c1ccccc1 ZINC000001038532 194007569 /nfs/dbraw/zinc/00/75/69/194007569.db2.gz NUVJOPJIOURIGW-UHFFFAOYSA-N 0 0 492.043 5.683 50 30 JKEARN CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)cc(Sc2nc(C)c(C)c(C)c2C#N)c1=O ZINC000001047980 194009077 /nfs/dbraw/zinc/00/90/77/194009077.db2.gz VIGSRRGFCAJIDW-UHFFFAOYSA-N 0 0 489.384 5.059 50 30 JKEARN COc1cc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000001005852 194002057 /nfs/dbraw/zinc/00/20/57/194002057.db2.gz CEADTJBUPRZZIG-OYKKKHCWSA-N 0 0 456.523 5.695 50 30 JKEARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2c(OCc3ccccc3C#N)ccc3ccccc32)C1=O ZINC000001008370 194002241 /nfs/dbraw/zinc/00/22/41/194002241.db2.gz ZVDYCBBFROOIMI-SNNLMFDCSA-N 0 0 486.549 5.278 50 30 JKEARN COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCCC5)cc3n2)c1 ZINC000001056862 194011158 /nfs/dbraw/zinc/01/11/58/194011158.db2.gz HRMGWMUZTGOJJZ-UHFFFAOYSA-N 0 0 497.502 5.488 50 30 JKEARN COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3n2)c1 ZINC000001059502 194012004 /nfs/dbraw/zinc/01/20/04/194012004.db2.gz XUWDAQMHXKBKGK-UHFFFAOYSA-N 0 0 483.475 5.098 50 30 JKEARN CCc1c(C)sc(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)c1C#N ZINC000001064208 194013019 /nfs/dbraw/zinc/01/30/19/194013019.db2.gz JGXNLGZILSUSEU-JKSUJKDBSA-N 0 0 493.942 6.253 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n1)CCC2 ZINC000001067445 194014940 /nfs/dbraw/zinc/01/49/40/194014940.db2.gz ZYPBENLUDJHADV-UHFFFAOYSA-N 0 0 461.550 5.737 50 30 JKEARN Cc1sc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc32)c(C#N)c1C ZINC000001073547 194017081 /nfs/dbraw/zinc/01/70/81/194017081.db2.gz VCGMKHZTTUWFFE-UHFFFAOYSA-N 0 0 463.360 5.862 50 30 JKEARN CCn1c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)nnc1-c1ccco1 ZINC000001111516 194027860 /nfs/dbraw/zinc/02/78/60/194027860.db2.gz KXNKUPGXISENMQ-UHFFFAOYSA-N 0 0 495.564 6.087 50 30 aggregator JKEARN N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(-c3ccc(Cl)cc3Cl)n1)CCCC2 ZINC000001144817 194046629 /nfs/dbraw/zinc/04/66/29/194046629.db2.gz LREZEECXIQLMMI-UHFFFAOYSA-N 0 0 464.403 5.321 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3F)n2)cc1 ZINC000001130550 194038752 /nfs/dbraw/zinc/03/87/52/194038752.db2.gz PRMZJZHVIPOVEP-UHFFFAOYSA-N 0 0 461.440 5.518 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2sc(CC)cc2c1=O ZINC000001162335 194055666 /nfs/dbraw/zinc/05/56/66/194055666.db2.gz XBKAFTYABHOGDN-UHFFFAOYSA-N 0 0 454.404 5.244 50 30 JKEARN COC(=O)c1sc(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc32)c(C#N)c1C ZINC000001200540 194068564 /nfs/dbraw/zinc/06/85/64/194068564.db2.gz OBSZFFOYVYDNTL-UHFFFAOYSA-N 0 0 455.539 5.799 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2)cc1 ZINC000001201764 194068869 /nfs/dbraw/zinc/06/88/69/194068869.db2.gz IBDCQPONYFIXBR-KDYSTLNUSA-N 0 0 457.570 5.543 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001182289 194063530 /nfs/dbraw/zinc/06/35/30/194063530.db2.gz XQBFHRZKMRMRTK-PIIWDFAUSA-N 0 0 467.525 5.905 50 30 JKEARN CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Br)cc3)nc(-c3ccco3)c2CO1 ZINC000001235466 194077856 /nfs/dbraw/zinc/07/78/56/194077856.db2.gz WAUZYHDWCHKFBO-UHFFFAOYSA-N 0 0 467.319 5.089 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1OC ZINC000001214950 194072488 /nfs/dbraw/zinc/07/24/88/194072488.db2.gz OZDYSMFTQQHNRK-XGCWNURASA-N 0 0 460.961 6.337 50 30 JKEARN COc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OCc1ccc(Cl)cc1 ZINC000001262825 194080830 /nfs/dbraw/zinc/08/08/30/194080830.db2.gz UBZRJMJPGIRFFE-HNNXBMFYSA-N 0 0 466.990 6.238 50 30 JKEARN COc1ccccc1C(=O)N(C(=O)c1ccccc1OC)c1oc(-c2ccccc2)cc1C#N ZINC000001389877 194114161 /nfs/dbraw/zinc/11/41/61/194114161.db2.gz KRORWEULAQUNQT-UHFFFAOYSA-N 0 0 452.466 5.323 50 30 JKEARN CCOc1ccc(-c2cc(C)n3nc(C(=O)Nc4sc5c(c4C#N)CCCC5)cc3n2)cc1 ZINC000001517080 194127231 /nfs/dbraw/zinc/12/72/31/194127231.db2.gz QTBXLRKAEKLXOO-UHFFFAOYSA-N 0 0 457.559 5.168 50 30 JKEARN N#Cc1sc2c(c1OC(=O)c1cccs1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 ZINC000001644250 194130374 /nfs/dbraw/zinc/13/03/74/194130374.db2.gz QOVAEVHNKFJWQC-UHFFFAOYSA-N 0 0 487.587 5.725 50 30 JKEARN COc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000001771351 194136700 /nfs/dbraw/zinc/13/67/00/194136700.db2.gz WULGZCZHHYBWMR-UHFFFAOYSA-N 0 0 459.596 5.499 50 30 JKEARN Cc1sc2ncnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c2c1-c1ccccc1 ZINC000001803344 194143251 /nfs/dbraw/zinc/14/32/51/194143251.db2.gz LVXYVCXJTAITNK-UHFFFAOYSA-N 0 0 476.652 6.210 50 30 JKEARN CCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001812614 194145224 /nfs/dbraw/zinc/14/52/24/194145224.db2.gz PLGFKLUICFWDQP-QHCPKHFHSA-N 0 0 453.589 5.110 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1cccs1)-c1ccccc1CC21CCCCC1 ZINC000002379456 194160566 /nfs/dbraw/zinc/16/05/66/194160566.db2.gz YWVCRFGNWYYPGV-UHFFFAOYSA-N 0 0 462.640 5.891 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3ncnc4sc5c(c43)CCCC5)sc2C1 ZINC000001895127 194153475 /nfs/dbraw/zinc/15/34/75/194153475.db2.gz PVORGNOTXOSQBY-GFCCVEGCSA-N 0 0 454.646 5.359 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000002073082 194156685 /nfs/dbraw/zinc/15/66/85/194156685.db2.gz HEVAOBMMTIXMQV-UHFFFAOYSA-N 0 0 495.604 6.425 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3c(Cl)cccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000002084566 194156698 /nfs/dbraw/zinc/15/66/98/194156698.db2.gz SDDHXCCPRHCBIR-JQDNITGJSA-N 0 0 481.448 8.036 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002185713 194157835 /nfs/dbraw/zinc/15/78/35/194157835.db2.gz LDJJEZPXSWMYLV-BCHFMIIMSA-N 0 0 496.434 6.841 50 30 JKEARN COc1ccc(C=CC(=O)NC2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 ZINC000002255362 194158971 /nfs/dbraw/zinc/15/89/71/194158971.db2.gz KQKWMCZTOKOMDC-OMHSXHNCSA-N 0 0 467.504 5.132 50 30 JKEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 ZINC000002316409 194159505 /nfs/dbraw/zinc/15/95/05/194159505.db2.gz ZJUSXZVMLXZJDW-UHFFFAOYSA-N 0 0 491.425 5.896 50 30 JKEARN CN(C)c1ccc(-c2c(C#N)c(SCC(=O)c3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1 ZINC000002362045 194160141 /nfs/dbraw/zinc/16/01/41/194160141.db2.gz BDIRSTXQIYTHGQ-UHFFFAOYSA-N 0 0 469.610 5.816 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1ccc(Cn3cc(Br)cn3)o1)CCCCCC2 ZINC000002487614 194161728 /nfs/dbraw/zinc/16/17/28/194161728.db2.gz OLEOJAKMNHZZPL-UHFFFAOYSA-N 0 0 459.369 5.131 50 30 aggregator JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002520879 194162039 /nfs/dbraw/zinc/16/20/39/194162039.db2.gz ULOHJNTYUAHSON-PIIWDFAUSA-N 0 0 496.538 5.555 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002925903 194171670 /nfs/dbraw/zinc/17/16/70/194171670.db2.gz MKCQXXASFVUZMX-QDPGVEIFSA-N 0 0 483.995 6.445 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000002704105 194164595 /nfs/dbraw/zinc/16/45/95/194164595.db2.gz GLRHYSAMQVHUIM-SANMLTNESA-N 0 0 481.504 5.140 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F ZINC000002758201 194165411 /nfs/dbraw/zinc/16/54/11/194165411.db2.gz FHYMLBDWYCUYQH-OSPHWJPCSA-N 0 0 453.941 5.794 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000002795862 194165773 /nfs/dbraw/zinc/16/57/73/194165773.db2.gz DWWYDVCEHIBOHL-OAQYLSRUSA-N 0 0 490.394 5.125 50 30 JKEARN CCCOc1cc(Br)c([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC ZINC000002859675 194166643 /nfs/dbraw/zinc/16/66/43/194166643.db2.gz JXKBHUMRMFDTJG-QFIPXVFZSA-N 0 0 489.435 5.156 50 30 JKEARN CC1(C)Cc2nc(SCCC(=O)Nc3ccc(F)cc3)c(C#N)c(-c3ccccc3)c2C(=O)C1 ZINC000002890666 194167384 /nfs/dbraw/zinc/16/73/84/194167384.db2.gz QIIYDPUGGBOCSI-UHFFFAOYSA-N 0 0 473.573 6.035 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Cl)c(Cl)c2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000002890813 194167679 /nfs/dbraw/zinc/16/76/79/194167679.db2.gz FFKWUKNPQCUVKZ-UHFFFAOYSA-N 0 0 491.421 6.494 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCC ZINC000002923075 194170137 /nfs/dbraw/zinc/17/01/37/194170137.db2.gz BDTSOMZMDIZDGL-JIPXPUAJSA-N 0 0 475.585 5.027 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002925337 194171167 /nfs/dbraw/zinc/17/11/67/194171167.db2.gz DBXTTYNSLREUHE-HOYKHHGWSA-N 0 0 486.395 5.545 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002925345 194171229 /nfs/dbraw/zinc/17/12/29/194171229.db2.gz DBXTTYNSLREUHE-MHECFPHRSA-N 0 0 486.395 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC ZINC000002925664 194171419 /nfs/dbraw/zinc/17/14/19/194171419.db2.gz BLSJWNQRDLCLDX-RXFWQSSRSA-N 0 0 477.626 5.353 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000002925498 194171480 /nfs/dbraw/zinc/17/14/80/194171480.db2.gz DVNBONSMJFOSOH-QHCPKHFHSA-N 0 0 482.374 5.169 50 30 JKEARN CSc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(SC)cc4)c(C)c3)cc2C)cc1 ZINC000002941669 194175012 /nfs/dbraw/zinc/17/50/12/194175012.db2.gz AGKUHGYFYBKSIM-GKTLAHRSSA-N 0 0 480.702 8.915 50 30 JKEARN CSc1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(SC)cc4)cc3)cc2)cc1 ZINC000002941681 194175163 /nfs/dbraw/zinc/17/51/63/194175163.db2.gz DSPGRMPPMZRQSO-OQIGUVFWSA-N 0 0 466.675 8.222 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000002993487 194197134 /nfs/dbraw/zinc/19/71/34/194197134.db2.gz URAGOPIIIIIBDU-QMHKHESXSA-N 0 0 467.587 5.080 50 30 JKEARN CN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCc3ccc(F)cc3)cc2)C2=C1CC(C)(C)CC2=O ZINC000002997718 194198291 /nfs/dbraw/zinc/19/82/91/194198291.db2.gz LYSIYZYCLAJQBO-UHFFFAOYSA-N 0 0 487.615 6.720 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1Br)Nc1ccccc1-2 ZINC000003001058 194199110 /nfs/dbraw/zinc/19/91/10/194199110.db2.gz WIYAQPDEFGKOQA-GOSISDBHSA-N 0 0 457.353 5.091 50 30 JKEARN Fc1ccc2nc3c(nc2c1)c1ccccc1n3Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003027949 194211929 /nfs/dbraw/zinc/21/19/29/194211929.db2.gz LYAARNWSAGLEPA-UHFFFAOYSA-N 0 0 463.356 6.963 50 30 JKEARN CCc1cccc(C)c1NC(=S)N/N=C1/c2ccccc2N(Cc2cc(C)ccc2C)C1=O ZINC000003041737 194215686 /nfs/dbraw/zinc/21/56/86/194215686.db2.gz VFORYXKDUVZHKA-GNVQSUKOSA-N 0 0 456.615 5.412 50 30 JKEARN N#Cc1c(NC(=O)c2ccccc2I)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003016814 194207194 /nfs/dbraw/zinc/20/71/94/194207194.db2.gz ILLYQZWKBYJTBU-UHFFFAOYSA-N 0 0 490.300 6.342 50 30 JKEARN CSc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)c1 ZINC000003041502 194215471 /nfs/dbraw/zinc/21/54/71/194215471.db2.gz YOWDBVYWUABSBI-QLYXXIJNSA-N 0 0 467.019 5.299 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2Cl)c1Sc1ccc(Cl)cc1 ZINC000003052407 194219666 /nfs/dbraw/zinc/21/96/66/194219666.db2.gz QVJXAXQOCYRHHV-KIBLKLHPSA-N 0 0 474.291 6.088 50 30 JKEARN COc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(C)cc3)c(OC(=O)c3ccc(OC)cc3)c2)cc1 ZINC000003082627 194224482 /nfs/dbraw/zinc/22/44/82/194224482.db2.gz HVUXEXAMCUVZEK-ZCTHSVRISA-N 0 0 495.531 6.201 50 30 JKEARN Cc1cccc(/N=C/c2cc(Br)c(OC(=O)c3ccccc3)c(Br)c2)c1C ZINC000003082673 194224540 /nfs/dbraw/zinc/22/45/40/194224540.db2.gz OCWCABJDBUJXJM-DHRITJCHSA-N 0 0 487.191 6.798 50 30 JKEARN O=[N+]([O-])c1ccccc1/C=C/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1 ZINC000003088003 194224548 /nfs/dbraw/zinc/22/45/48/194224548.db2.gz WZNRPKUHSWJHGA-HRLJDNPUSA-N 0 0 495.276 6.423 50 30 JKEARN Cc1ccc(C(=O)Oc2c(Br)cc(/C=N/c3cccc(C)c3)cc2Br)cc1 ZINC000003082784 194224559 /nfs/dbraw/zinc/22/45/59/194224559.db2.gz VVXNQGXAAPTPPJ-DHRITJCHSA-N 0 0 487.191 6.798 50 30 JKEARN Cc1ccc(/N=C/c2c(OC(=O)c3ccc(Br)cc3)ccc3ccccc32)c(C)c1 ZINC000003088536 194224615 /nfs/dbraw/zinc/22/46/15/194224615.db2.gz FJZVTJLKHPYHFN-LQKURTRISA-N 0 0 458.355 7.189 50 30 JKEARN COC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)cc1 ZINC000003089326 194224844 /nfs/dbraw/zinc/22/48/44/194224844.db2.gz CIWJNVXDMOBMAX-BRJLIKDPSA-N 0 0 473.268 5.658 50 30 JKEARN COc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(C)c3)c(OC(=O)c3ccc(OC)cc3)c2)cc1 ZINC000003089164 194224856 /nfs/dbraw/zinc/22/48/56/194224856.db2.gz NFQXINZUOBPHGU-ZCTHSVRISA-N 0 0 495.531 6.201 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)ccc1OCC(F)(F)C(F)F)c1ccc(Br)cc1 ZINC000003089264 194224881 /nfs/dbraw/zinc/22/48/81/194224881.db2.gz NPNAXFBXXFXLKF-UHFFFAOYSA-N 0 0 474.170 5.999 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000003094383 194225047 /nfs/dbraw/zinc/22/50/47/194225047.db2.gz KTFUTNRIEKKMLR-QHCPKHFHSA-N 0 0 471.594 5.050 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(I)cc1 ZINC000003094416 194225080 /nfs/dbraw/zinc/22/50/80/194225080.db2.gz ABHNCXRPRIZCNO-FQEVSTJZSA-N 0 0 493.385 5.239 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000003094384 194225107 /nfs/dbraw/zinc/22/51/07/194225107.db2.gz KTFUTNRIEKKMLR-HSZRJFAPSA-N 0 0 471.594 5.050 50 30 JKEARN C[C@@H](NC(=O)CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)c1ccccc1 ZINC000003094815 194225114 /nfs/dbraw/zinc/22/51/14/194225114.db2.gz YEBNAHISHOMVCF-PBEVGHANSA-N 0 0 482.030 6.375 50 30 JKEARN CCCCCCCCOc1ccc(NC(=O)c2ccc(I)cc2)cc1 ZINC000003096367 194225368 /nfs/dbraw/zinc/22/53/68/194225368.db2.gz KYSFVIVEIYAZNO-UHFFFAOYSA-N 0 0 451.348 6.283 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000003098414 194225594 /nfs/dbraw/zinc/22/55/94/194225594.db2.gz PAUPYWQSUWVJCI-QFIPXVFZSA-N 0 0 457.954 5.159 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000003100783 194225835 /nfs/dbraw/zinc/22/58/35/194225835.db2.gz IXVSINMHEUUEIA-QFIPXVFZSA-N 0 0 462.417 6.473 50 30 JKEARN C=CCN1c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Sc2ccccc2C1=O ZINC000003050264 194218796 /nfs/dbraw/zinc/21/87/96/194218796.db2.gz CDSYYSACDWDSIM-UHFFFAOYSA-N 0 0 483.637 5.563 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCC(=O)OC(C)C)nc(C)c2C(=O)Nc2ccccc2)cc1 ZINC000003144089 194231842 /nfs/dbraw/zinc/23/18/42/194231842.db2.gz BRZLNYIZCIIMJK-UHFFFAOYSA-N 0 0 475.570 5.233 50 30 JKEARN CCCCCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003164584 194232753 /nfs/dbraw/zinc/23/27/53/194232753.db2.gz OZYVWYUXTOKMPZ-UHFFFAOYSA-N 0 0 462.897 5.460 50 30 JKEARN Fc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Br)cc5)nc4c3)o2)cc1 ZINC000003170238 194233727 /nfs/dbraw/zinc/23/37/27/194233727.db2.gz GLZBBTKJGXPYDP-MZJWZYIUSA-N 0 0 461.290 7.407 50 30 JKEARN CC(C)CCN(CCC(C)C)CC(=O)[C@H](C#N)c1nc(-c2ccc(Br)cc2)cs1 ZINC000003171420 194233937 /nfs/dbraw/zinc/23/39/37/194233937.db2.gz LHLKNOBQDONMQU-FQEVSTJZSA-N 0 0 476.484 6.143 50 30 JKEARN O=C(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cc(F)c(F)cc1Cl ZINC000003205174 194238793 /nfs/dbraw/zinc/23/87/93/194238793.db2.gz ILQGTZKPOJCKAD-UHFFFAOYSA-N 0 0 463.708 5.753 50 30 JKEARN O=C(C1=C(N2CCCCC2)/C(=C/c2ccc(Br)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000003190767 194236885 /nfs/dbraw/zinc/23/68/85/194236885.db2.gz XZEGFSQFNRUSFM-KNTRCKAVSA-N 0 0 467.363 6.157 50 30 JKEARN COc1cc(Br)c(Br)c(/C=N/c2ccc(Cl)c(Cl)c2)c1O ZINC000003113569 194227185 /nfs/dbraw/zinc/22/71/85/194227185.db2.gz XRJHEJMGRHNIQS-KPSZGOFPSA-N 0 0 453.945 5.983 50 30 JKEARN COc1ccc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)cc1Br ZINC000003113751 194227218 /nfs/dbraw/zinc/22/72/18/194227218.db2.gz WBCFFIWYHHCTNW-OPEKNORGSA-N 0 0 476.157 7.323 50 30 JKEARN Cc1ccc2nc(-c3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3Cl)oc2c1 ZINC000003113800 194227225 /nfs/dbraw/zinc/22/72/25/194227225.db2.gz GWOUZONPWXXRAJ-BHGWPJFGSA-N 0 0 470.710 6.878 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1O ZINC000003113144 194227261 /nfs/dbraw/zinc/22/72/61/194227261.db2.gz VDWHMXRKCQDDEC-KIBLKLHPSA-N 0 0 492.156 7.029 50 30 JKEARN O=C(Oc1cccc(/C=N/c2ccc3c4c(cccc42)CC3)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003113299 194227306 /nfs/dbraw/zinc/22/73/06/194227306.db2.gz NKWMKUFCYVJFDO-JFLMPSFJSA-N 0 0 467.437 5.725 50 30 JKEARN CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3o2)cc1 ZINC000003114349 194227461 /nfs/dbraw/zinc/22/74/61/194227461.db2.gz APTNLZJUWLCRAG-VULFUBBASA-N 0 0 478.346 7.214 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccc(I)s3)sc2C1 ZINC000003117159 194227735 /nfs/dbraw/zinc/22/77/35/194227735.db2.gz PWSSHVCEKXFKFT-JYQBEENSSA-N 0 0 454.402 6.187 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cc4ccccc4cc3O)nc2c1 ZINC000003116423 194227756 /nfs/dbraw/zinc/22/77/56/194227756.db2.gz VYQOBCBHJLTGNM-LGJNPRDNSA-N 0 0 459.299 6.572 50 30 JKEARN Clc1ccc(Cl)c(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)c1 ZINC000003115367 194227770 /nfs/dbraw/zinc/22/77/70/194227770.db2.gz FWAFGLMJOZIDGI-BHGWPJFGSA-N 0 0 493.131 7.157 50 30 JKEARN FC(F)(F)Oc1ccccc1/C=N/OCc1cc(Br)cc(Br)c1 ZINC000003119773 194228269 /nfs/dbraw/zinc/22/82/69/194228269.db2.gz SUSARIBYVWEQOQ-ODCIPOBUSA-N 0 0 453.052 5.661 50 30 JKEARN COc1ccccc1NC(=O)c1c(C)nc(SCc2ccccc2)c(C#N)c1-c1ccc(C)o1 ZINC000003211740 194239576 /nfs/dbraw/zinc/23/95/76/194239576.db2.gz XJQONJWBBDWBGI-UHFFFAOYSA-N 0 0 469.566 6.383 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)c3ccc(C#N)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000003224336 194243557 /nfs/dbraw/zinc/24/35/57/194243557.db2.gz MNSQHHPOEQZNKY-UHFFFAOYSA-N 0 0 471.607 5.481 50 30 JKEARN CCCCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)COc1ccc(Cl)cc1Cl ZINC000003206827 194239221 /nfs/dbraw/zinc/23/92/21/194239221.db2.gz NKRXOSBSDHHPAD-UHFFFAOYSA-N 0 0 468.344 5.581 50 30 JKEARN C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCCC2 ZINC000003253474 194252513 /nfs/dbraw/zinc/25/25/13/194252513.db2.gz KTYIWYQNVGSRQC-KRWDZBQOSA-N 0 0 474.029 6.222 50 30 JKEARN N#Cc1c(NC(=O)CC(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 ZINC000003267738 194257260 /nfs/dbraw/zinc/25/72/60/194257260.db2.gz JGMMRSMWHIBRGT-UHFFFAOYSA-N 0 0 452.605 5.058 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000003271710 194258496 /nfs/dbraw/zinc/25/84/96/194258496.db2.gz GXZOHOXMMLEQDU-UHFFFAOYSA-N 0 0 487.423 5.099 50 30 JKEARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1 ZINC000003279706 194261591 /nfs/dbraw/zinc/26/15/91/194261591.db2.gz KJAQMKJQPCMNNK-UHFFFAOYSA-N 0 0 468.534 5.270 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(SC(F)F)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000003284419 194263727 /nfs/dbraw/zinc/26/37/27/194263727.db2.gz AFPZEBDTZMPWKJ-UHFFFAOYSA-N 0 0 488.629 6.474 50 30 JKEARN Cc1ccc(-c2oc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])c(C#N)c2-c2ccc(C)cc2)cc1 ZINC000003287853 194265385 /nfs/dbraw/zinc/26/53/85/194265385.db2.gz RMBBCJFPZFUIMX-UHFFFAOYSA-N 0 0 471.900 6.916 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000003290476 194266975 /nfs/dbraw/zinc/26/69/75/194266975.db2.gz JKLRSZSFQXXOKT-QFIPXVFZSA-N 0 0 491.638 5.742 50 30 JKEARN Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 ZINC000003292001 194267655 /nfs/dbraw/zinc/26/76/55/194267655.db2.gz AFWUXBVLUOQAAU-UHFFFAOYSA-N 0 0 486.626 5.181 50 30 JKEARN Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccnc1 ZINC000003293756 194268802 /nfs/dbraw/zinc/26/88/02/194268802.db2.gz MUSOBXYSPRIAMZ-UHFFFAOYSA-N 0 0 486.626 5.181 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1OC ZINC000003323441 194281894 /nfs/dbraw/zinc/28/18/94/194281894.db2.gz XPPVZKBINMAJHC-UHFFFAOYSA-N 0 0 456.571 5.538 50 30 JKEARN COC(=O)Oc1c(SCc2ccc(C#N)cc2)cc(O)cc1-c1ccc(Br)cc1 ZINC000003324316 194282079 /nfs/dbraw/zinc/28/20/79/194282079.db2.gz ZEJCDLNQOGZWRS-UHFFFAOYSA-N 0 0 470.344 6.131 50 30 JKEARN COc1ccc2c(c1)nc(SCC(=O)C=C1N(C)c3ccccc3C1(C)C)cc2-c1ccccc1 ZINC000003323903 194282122 /nfs/dbraw/zinc/28/21/22/194282122.db2.gz FJFZYHPTQFCGAH-LQKURTRISA-N 0 0 480.633 6.883 50 30 JKEARN N#Cc1ccc(CC(C#N)(Cc2ccc(C#N)cc2)c2nc(-c3cc(F)ccc3F)cs2)cc1 ZINC000003326682 194283436 /nfs/dbraw/zinc/28/34/36/194283436.db2.gz UGMCVRVCGFGANR-UHFFFAOYSA-N 0 0 466.516 6.078 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)n2C(C)C)cc1 ZINC000003350605 194295549 /nfs/dbraw/zinc/29/55/49/194295549.db2.gz SOYQHJCIVSNTCN-UHFFFAOYSA-N 0 0 481.647 5.467 50 30 JKEARN CCn1c2ccccc2c(C(=O)COC(=O)C=Cc2ccc(OCC#N)c(OC)c2)c1-c1ccccc1 ZINC000003343222 194291535 /nfs/dbraw/zinc/29/15/35/194291535.db2.gz DDAWZUYEVLPKJV-JQIJEIRASA-N 0 0 494.547 5.678 50 30 JKEARN C=CCN(C(=O)Cc1coc2cc(C)c(C(C)C)cc12)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000003345266 194292654 /nfs/dbraw/zinc/29/26/54/194292654.db2.gz PILUMGWMRYICQJ-UHFFFAOYSA-N 0 0 475.570 6.658 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c1 ZINC000003365535 194302898 /nfs/dbraw/zinc/30/28/98/194302898.db2.gz URGDARSFCZKEEN-UHFFFAOYSA-N 0 0 484.581 5.321 50 30 JKEARN CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccccc3C#N)c2C1 ZINC000003390482 194311142 /nfs/dbraw/zinc/31/11/42/194311142.db2.gz LIQXTYSFIQFHDU-IBGZPJMESA-N 0 0 455.558 5.443 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)CCC)c1 ZINC000003409548 194314981 /nfs/dbraw/zinc/31/49/81/194314981.db2.gz IFFWHQTZDJGQHN-OAHLLOKOSA-N 0 0 455.407 5.293 50 30 JKEARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C2CCCCC2)cc1 ZINC000003411659 194315819 /nfs/dbraw/zinc/31/58/19/194315819.db2.gz WDDXBMUUXZCTRW-UHFFFAOYSA-N 0 0 479.675 6.412 50 30 JKEARN C=CCSc1nnc(N2C(=O)C[C@H](c3cccc(Cl)c3Cl)C3=C2CCCC3=O)s1 ZINC000003629295 194343607 /nfs/dbraw/zinc/34/36/07/194343607.db2.gz ZKEYJWWCPFBMHZ-GFCCVEGCSA-N 0 0 466.415 5.651 50 30 JKEARN Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)cc3n2)cc1 ZINC000003629495 194343910 /nfs/dbraw/zinc/34/39/10/194343910.db2.gz UEIKTPTWYSVQFV-AWEZNQCLSA-N 0 0 495.530 6.034 50 30 JKEARN Cc1cccc(C)c1-n1c(SCC#N)nc2c(sc(=S)n2CCc2ccccc2)c1=O ZINC000003629948 194344071 /nfs/dbraw/zinc/34/40/71/194344071.db2.gz NXLJUALWONNPIJ-UHFFFAOYSA-N 0 0 464.641 5.453 50 30 JKEARN CCCCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC ZINC000003633808 194344869 /nfs/dbraw/zinc/34/48/69/194344869.db2.gz VIYNIKXPUJTPBK-PMERELPUSA-N 0 0 469.581 7.008 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1 ZINC000003584256 194338933 /nfs/dbraw/zinc/33/89/33/194338933.db2.gz ZLQNTSBZJNEYKQ-XLNRJJMWSA-N 0 0 456.380 6.533 50 30 JKEARN CCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003633802 194344966 /nfs/dbraw/zinc/34/49/66/194344966.db2.gz MCERJVPQFVLJRP-MUUNZHRXSA-N 0 0 455.554 6.473 50 30 JKEARN C[C@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1/N=C/c1cccc(Cl)c1Cl ZINC000003664085 194356063 /nfs/dbraw/zinc/35/60/63/194356063.db2.gz SEQFRXHSJOBKHL-WGBQGACBSA-N 0 0 455.301 5.676 50 30 JKEARN CCCCCCCOc1ccc([C@H]2Nc3ccc4ccccc4c3-c3c4ccccc4oc(=O)c32)cc1 ZINC000003770981 194361285 /nfs/dbraw/zinc/36/12/85/194361285.db2.gz PEKKINLOLZQKEK-JGCGQSQUSA-N 0 0 489.615 8.477 50 30 JKEARN N#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F ZINC000003949401 194366983 /nfs/dbraw/zinc/36/69/83/194366983.db2.gz LWUSZIVDPJPVBW-UHFFFAOYSA-N 0 0 453.360 5.420 50 30 in-vitro JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004004042 194368619 /nfs/dbraw/zinc/36/86/19/194368619.db2.gz CWPDRQQHHPZCPX-OQRWROFFSA-N 0 0 485.496 5.312 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc(OC)c1OC ZINC000004003838 194368634 /nfs/dbraw/zinc/36/86/34/194368634.db2.gz LAVDVZBSKFSULU-OQRWROFFSA-N 0 0 474.532 5.831 50 30 JKEARN Cc1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(C)s1 ZINC000004003268 194368735 /nfs/dbraw/zinc/36/87/35/194368735.db2.gz WFTFVNFDKOGMMQ-IDISGSTGSA-N 0 0 483.637 6.069 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004004045 194368965 /nfs/dbraw/zinc/36/89/65/194368965.db2.gz CWPDRQQHHPZCPX-CHAGWJKLSA-N 0 0 485.496 5.312 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)cc1 ZINC000003666026 194356876 /nfs/dbraw/zinc/35/68/76/194356876.db2.gz VSSFZQWXOCEFRI-XMMPIXPASA-N 0 0 458.602 5.538 50 30 JKEARN N#Cc1c2c(sc1/N=C/c1cc(Br)ccc1OCc1ccccc1)CCCC2 ZINC000003666346 194356903 /nfs/dbraw/zinc/35/69/03/194356903.db2.gz AMOCQRUFQXBLCQ-VULFUBBASA-N 0 0 451.389 6.591 50 30 JKEARN O=[N+]([O-])c1ccc(CSc2nc3ccc(/N=C/c4c(O)ccc5ccccc54)cc3s2)cc1 ZINC000003667264 194357252 /nfs/dbraw/zinc/35/72/52/194357252.db2.gz SHYIUESSEWQUAQ-VULFUBBASA-N 0 0 471.563 7.106 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1cccs1 ZINC000004171940 194382516 /nfs/dbraw/zinc/38/25/16/194382516.db2.gz LAOJAVFARSXSCB-WINIVTDRSA-N 0 0 466.562 6.556 50 30 JKEARN C[C@H]1CCCN(c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])C1 ZINC000004046005 194372063 /nfs/dbraw/zinc/37/20/63/194372063.db2.gz HFBQJIQSAIEYNW-WWOZWPLTSA-N 0 0 495.623 7.294 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(Cl)c1OCCOc1ccccc1 ZINC000004047789 194372365 /nfs/dbraw/zinc/37/23/65/194372365.db2.gz VEHFVLXPTXVUSA-PCLIKHOPSA-N 0 0 455.967 5.127 50 30 JKEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004048005 194372398 /nfs/dbraw/zinc/37/23/98/194372398.db2.gz IWLVGFXPYBXLPQ-VULFUBBASA-N 0 0 488.529 5.903 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1N2 ZINC000004047851 194372440 /nfs/dbraw/zinc/37/24/40/194372440.db2.gz KYEDCNQQRBYURF-SLGOVJDISA-N 0 0 458.561 7.458 50 30 JKEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCc1ccc(Cl)cc1 ZINC000004047769 194372446 /nfs/dbraw/zinc/37/24/46/194372446.db2.gz OXMYSDKVOXJVSH-YSURURNPSA-N 0 0 491.729 5.439 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000004047860 194372504 /nfs/dbraw/zinc/37/25/04/194372504.db2.gz WZIDIYBPIAROLK-RCRUUEGKSA-N 0 0 467.613 6.521 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1N2 ZINC000004047849 194372508 /nfs/dbraw/zinc/37/25/08/194372508.db2.gz KYEDCNQQRBYURF-IPBJYNAHSA-N 0 0 458.561 7.458 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000004048059 194372682 /nfs/dbraw/zinc/37/26/82/194372682.db2.gz XGPYNBRLHXTBEX-LGGPFLRQSA-N 0 0 454.570 6.464 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C1=O)S2 ZINC000004048260 194372695 /nfs/dbraw/zinc/37/26/95/194372695.db2.gz XEGPOAXFNDRKLJ-SCMILFJUSA-N 0 0 473.623 6.491 50 30 JKEARN O=[N+]([O-])c1ccc(N=NCc2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)nc1 ZINC000004048019 194372783 /nfs/dbraw/zinc/37/27/83/194372783.db2.gz KNGUGZMDDKOXFE-PGGKNCGUSA-N 0 0 496.148 6.084 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004061093 194373718 /nfs/dbraw/zinc/37/37/18/194373718.db2.gz MLKWXTPVHFBNIX-VWLOTQADSA-N 0 0 451.607 5.955 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004062029 194373765 /nfs/dbraw/zinc/37/37/65/194373765.db2.gz AVSRLLBHJAPKNM-MHZLTWQESA-N 0 0 489.612 5.831 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004059659 194373781 /nfs/dbraw/zinc/37/37/81/194373781.db2.gz BWRPEMGQBCRJFN-AREMUKBSSA-N 0 0 459.586 5.823 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004061928 194373801 /nfs/dbraw/zinc/37/38/01/194373801.db2.gz PNOPOUOJQRBBES-HHHXNRCGSA-N 0 0 473.613 6.213 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1coc2c(Cl)cc(Cl)cc2c1=O ZINC000004064325 194374005 /nfs/dbraw/zinc/37/40/05/194374005.db2.gz XGAPCVBRQRLZNI-NRFANRHFSA-N 0 0 455.341 6.322 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000004065040 194374029 /nfs/dbraw/zinc/37/40/29/194374029.db2.gz XZTUWZDWXFFOKB-DFHRPNOPSA-N 0 0 489.612 5.797 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000004065037 194374076 /nfs/dbraw/zinc/37/40/76/194374076.db2.gz UKRKJPBKQJBGPZ-JIPXPUAJSA-N 0 0 475.585 5.407 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000004065198 194374202 /nfs/dbraw/zinc/37/42/02/194374202.db2.gz MSQSBWDAWPKGEI-NSYGIPOTSA-N 0 0 468.906 7.338 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000004065532 194374215 /nfs/dbraw/zinc/37/42/15/194374215.db2.gz BOLKPGNUAUBCNB-DFHRPNOPSA-N 0 0 471.597 5.933 50 30 JKEARN O=C(Cn1cc(/C=N/N(c2ccccc2)c2ccccc2)c2ccccc21)Nc1ccc(F)cc1 ZINC000004065285 194374226 /nfs/dbraw/zinc/37/42/26/194374226.db2.gz KIMKQOIUSONNHQ-ZCTHSVRISA-N 0 0 462.528 6.591 50 30 JKEARN Cc1nc2ccc(/N=C3\S/C(=C4\Sc5ccccc5N4C)C(=O)N3C3CCCCC3)cc2s1 ZINC000004065394 194374229 /nfs/dbraw/zinc/37/42/29/194374229.db2.gz CPMAKAJHCYDOQQ-SMTACHQSSA-N 0 0 492.695 6.912 50 30 JKEARN CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004065158 194374246 /nfs/dbraw/zinc/37/42/46/194374246.db2.gz ORNLUXKJFDLMNT-VKGTZQKMSA-N 0 0 458.989 7.107 50 30 biogenic,in-vitro JKEARN CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000004065748 194374255 /nfs/dbraw/zinc/37/42/55/194374255.db2.gz SPDHKXRCDRLSDH-RNAHPLFWSA-N 0 0 493.603 6.190 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000004065196 194374273 /nfs/dbraw/zinc/37/42/73/194374273.db2.gz MSQSBWDAWPKGEI-CRICUBBOSA-N 0 0 468.906 7.338 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000004067501 194374562 /nfs/dbraw/zinc/37/45/62/194374562.db2.gz QYBGQORRBVUCPB-SIBVEZHUSA-N 0 0 496.003 5.672 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000004067407 194374567 /nfs/dbraw/zinc/37/45/67/194374567.db2.gz LLBCCZNEGHXWBA-MHZLTWQESA-N 0 0 459.586 5.619 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004066960 194374624 /nfs/dbraw/zinc/37/46/24/194374624.db2.gz UIUNCPPPQSXNRA-FREGXXQWSA-N 0 0 477.604 6.354 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000004067068 194374636 /nfs/dbraw/zinc/37/46/36/194374636.db2.gz SCQDXIBPDZUAJC-SANMLTNESA-N 0 0 461.558 5.066 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004067773 194374812 /nfs/dbraw/zinc/37/48/12/194374812.db2.gz QGAXBNIKXDSXNP-DCFHFQCYSA-N 0 0 494.031 6.300 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004067599 194374923 /nfs/dbraw/zinc/37/49/23/194374923.db2.gz IKEDDKWGVRGGLI-BVZFJXPGSA-N 0 0 465.977 5.663 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000004067779 194374964 /nfs/dbraw/zinc/37/49/64/194374964.db2.gz FSBNZSKYWAQZFY-DFHRPNOPSA-N 0 0 489.612 5.797 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2 ZINC000004078087 194375392 /nfs/dbraw/zinc/37/53/92/194375392.db2.gz BZQIHFFZGNWTKN-PUAOIOHZSA-N 0 0 469.799 7.626 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1N2 ZINC000004078107 194375517 /nfs/dbraw/zinc/37/55/17/194375517.db2.gz BZQIHFFZGNWTKN-CPJLOUKISA-N 0 0 469.799 7.626 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000004081703 194375734 /nfs/dbraw/zinc/37/57/34/194375734.db2.gz PVGITMOHCCLYPS-DFXYEROKSA-N 0 0 484.596 6.472 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2C2CCCCC2)cc1 ZINC000004081443 194375769 /nfs/dbraw/zinc/37/57/69/194375769.db2.gz DFYVABBTTRCZDK-SLJQUXCSSA-N 0 0 481.643 6.011 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC ZINC000004081739 194375788 /nfs/dbraw/zinc/37/57/88/194375788.db2.gz RKYFHYGIOFYIHC-MHZLTWQESA-N 0 0 488.653 6.079 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2Cl)cc1OC ZINC000004081719 194375842 /nfs/dbraw/zinc/37/58/42/194375842.db2.gz FDZNRUBWUYUDNE-JWIGPWBQSA-N 0 0 495.406 6.990 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc3ncccc3c2)N(C2CCCCC2)C1=O ZINC000004082106 194375966 /nfs/dbraw/zinc/37/59/66/194375966.db2.gz FWPXSBMXKFVWCQ-CNPBBGJZSA-N 0 0 472.639 6.542 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1 ZINC000004082100 194376040 /nfs/dbraw/zinc/37/60/40/194376040.db2.gz ABNQSVXDYTWUMV-QDJRPKQISA-N 0 0 451.617 6.002 50 30 JKEARN CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 ZINC000004082812 194376053 /nfs/dbraw/zinc/37/60/53/194376053.db2.gz XBFJCGNIGDUVKW-ROTAYESASA-N 0 0 498.623 6.862 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC ZINC000004083651 194376369 /nfs/dbraw/zinc/37/63/69/194376369.db2.gz HYNFUZRDUBKOIQ-SOKVYYICSA-N 0 0 495.406 6.990 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\CCc2ccccc2)N(c2ccc(O)cc2)C1=O ZINC000004109160 194378644 /nfs/dbraw/zinc/37/86/44/194378644.db2.gz XMLBDTGVCIYCCM-SLJQUXCSSA-N 0 0 459.596 5.482 50 30 JKEARN Cc1ccc(-n2ncc(C#N)c2N(Cc2ccc(F)c(F)c2)Cc2ccc(F)c(F)c2)cc1 ZINC000004109917 194378995 /nfs/dbraw/zinc/37/89/95/194378995.db2.gz ALYVIMUFKYPAQB-UHFFFAOYSA-N 0 0 450.439 5.816 50 30 JKEARN COc1cc(CN=NC(=S)Nc2ccccc2)ccc1OCc1c(Cl)cccc1Cl ZINC000004136389 194380893 /nfs/dbraw/zinc/38/08/93/194380893.db2.gz YVCDSZZSGDGXOD-DHRITJCHSA-N 0 0 460.386 6.313 50 30 JKEARN CCOC(=O)c1sc(N=NCc2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)nc1C ZINC000004291122 194387553 /nfs/dbraw/zinc/38/75/53/194387553.db2.gz MHCFWYNESFHQNU-OPEKNORGSA-N 0 0 494.400 5.969 50 30 JKEARN C=CCC(CC=C)(NC(=O)CCCCC(=O)NC(CC=C)(CC=C)c1ccccc1)c1ccccc1 ZINC000004180089 194383235 /nfs/dbraw/zinc/38/32/35/194383235.db2.gz ANNCBFAAXJQSGP-UHFFFAOYSA-N 0 0 484.684 6.875 50 30 JKEARN Cc1ccc(/N=C(/Nc2ccc(C)cc2)S[C@@H]2SC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000004420942 194389570 /nfs/dbraw/zinc/38/95/70/194389570.db2.gz JMJFOHCLGYJSFZ-HSZRJFAPSA-N 0 0 461.612 6.671 50 30 JKEARN CC(C)(C)C1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1 ZINC000004547724 194391847 /nfs/dbraw/zinc/39/18/47/194391847.db2.gz KMSRZQWUGNAALE-KLCVKJMQSA-N 0 0 488.263 7.704 50 30 JKEARN CC(C)(C)C1C/C(=C\C=C\c2ccccc2[N+](=O)[O-])C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004547738 194391939 /nfs/dbraw/zinc/39/19/39/194391939.db2.gz CPLUBBLPZZPOMW-ULUIPUHLSA-N 0 0 472.541 7.108 50 30 JKEARN CC(C)(C)C1C/C(=C\c2ccccc2Br)C(=O)/C(=C/c2ccccc2Br)C1 ZINC000004547728 194392021 /nfs/dbraw/zinc/39/20/21/194392021.db2.gz KLTHNBZZBYYMRE-KLCVKJMQSA-N 0 0 488.263 7.704 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000004636273 194392818 /nfs/dbraw/zinc/39/28/18/194392818.db2.gz CSJHGVUONOYNTA-QFIPXVFZSA-N 0 0 472.482 6.087 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004636549 194392822 /nfs/dbraw/zinc/39/28/22/194392822.db2.gz OAKZTYVNCKNHTF-QHCPKHFHSA-N 0 0 488.937 6.528 50 30 JKEARN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(N=Nc1ccccc1)[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000005317200 194404601 /nfs/dbraw/zinc/40/46/01/194404601.db2.gz LQEMIHDBXHYYJJ-UEKFQANFSA-N 0 0 484.299 5.100 50 30 JKEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000005918221 194408302 /nfs/dbraw/zinc/40/83/02/194408302.db2.gz KCHLKBUSKSMWRT-FNZWTVRRSA-N 0 0 453.517 5.221 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005928432 194408737 /nfs/dbraw/zinc/40/87/37/194408737.db2.gz UTMSPPGDJZVGCW-QHCPKHFHSA-N 0 0 480.699 6.665 50 30 JKEARN Cc1ccc(Cl)cc1N=C1C=C(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2C1=O ZINC000006013530 194410235 /nfs/dbraw/zinc/41/02/35/194410235.db2.gz WYGLTCLYQJQTTN-QCWLDUFUSA-N 0 0 486.980 6.172 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000006077149 194411742 /nfs/dbraw/zinc/41/17/42/194411742.db2.gz DAOCQVBZZXEANP-SANMLTNESA-N 0 0 491.418 7.446 50 30 JKEARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 ZINC000035419747 127952118 /nfs/dbraw/zinc/95/21/18/127952118.db2.gz ZRRWMJKOYIBMFD-JMENAVADSA-N 0 0 469.610 5.196 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccc(F)cc3)c2C#N)cc1 ZINC000006245876 194422365 /nfs/dbraw/zinc/42/23/65/194422365.db2.gz MXWLWDXBDAJGQU-UHFFFAOYSA-N 0 0 483.568 6.474 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3c(C)cc(C)cc3C)n2)cc1 ZINC000006245755 194422441 /nfs/dbraw/zinc/42/24/41/194422441.db2.gz OVOYYSCYKUWDKY-UHFFFAOYSA-N 0 0 477.633 7.252 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc2ccccc21 ZINC000008384665 194438371 /nfs/dbraw/zinc/43/83/71/194438371.db2.gz BZGCTRIDEXCQDG-AQTDBHCXSA-N 0 0 494.414 5.749 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1ccc(F)cc1 ZINC000008384607 194438541 /nfs/dbraw/zinc/43/85/41/194438541.db2.gz DEOKWHXNDJTPLQ-DJUDNFEDSA-N 0 0 452.338 5.279 50 30 JKEARN CCOC(=O)C1(c2ccccc2)CCC(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000008386175 194439418 /nfs/dbraw/zinc/43/94/18/194439418.db2.gz FWYFRNKQKPHGLN-UHFFFAOYSA-N 0 0 451.610 6.968 50 30 JKEARN CC(C)(C)[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 ZINC000008426317 194443836 /nfs/dbraw/zinc/44/38/36/194443836.db2.gz OQKCDFWHWJHSTC-QTIQFQFESA-N 0 0 482.624 6.928 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(Cl)cc2Cc2ccccc2)cc1 ZINC000008404804 194442462 /nfs/dbraw/zinc/44/24/62/194442462.db2.gz XLIDUQDYQQHFRB-UHFFFAOYSA-N 0 0 479.060 8.670 50 30 JKEARN Cc1cc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)c([N+](=O)[O-])cc1C ZINC000008403509 194442530 /nfs/dbraw/zinc/44/25/30/194442530.db2.gz GBSYTXIWEUXAKF-SSEXGKCCSA-N 0 0 492.575 7.934 50 30 JKEARN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)S2)cc1 ZINC000008408051 194442624 /nfs/dbraw/zinc/44/26/24/194442624.db2.gz CHENWSUTQFKKPG-ZVHZXABRSA-N 0 0 471.538 5.046 50 30 JKEARN C=CCn1c(SCc2ccccn2)nnc1-c1ccc(OCCCCCCCCCC)cc1 ZINC000008407940 194442661 /nfs/dbraw/zinc/44/26/61/194442661.db2.gz NKHZZZCFQXCURY-UHFFFAOYSA-N 0 0 464.679 7.338 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008415323 194443118 /nfs/dbraw/zinc/44/31/18/194443118.db2.gz XCKVSQYTYXBRCS-XMMPIXPASA-N 0 0 498.545 6.347 50 30 JKEARN O=C(Nc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 ZINC000008437248 194446909 /nfs/dbraw/zinc/44/69/09/194446909.db2.gz NKLOFLIGCVULDF-PKAZHMFMSA-N 0 0 490.585 5.375 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000008438866 194447508 /nfs/dbraw/zinc/44/75/08/194447508.db2.gz MBMFFXNFAAVKQV-BQDIORIJSA-N 0 0 487.021 6.326 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cccc(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008440103 194448199 /nfs/dbraw/zinc/44/81/99/194448199.db2.gz LWCBJAUGPAALQU-JOCHJYFZSA-N 0 0 461.562 5.678 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N\c1ccc(C)c(C)c1 ZINC000008452313 194451849 /nfs/dbraw/zinc/45/18/49/194451849.db2.gz HYXVQIPZUMGUIL-GBFPDZJZSA-N 0 0 497.620 6.387 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NCc3cccc(Oc4ccccc4)c3)nc(Nc3ccccc3)n2)n1 ZINC000008456269 194453952 /nfs/dbraw/zinc/45/39/52/194453952.db2.gz JDEJETSLZGYEDW-MTDXEUNCSA-N 0 0 476.544 5.656 50 30 JKEARN C=CCn1c(SCc2ccc(F)cc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1 ZINC000008681084 194475732 /nfs/dbraw/zinc/47/57/32/194475732.db2.gz IDFWCOJJUOSFLV-UHFFFAOYSA-N 0 0 480.516 5.532 50 30 JKEARN C=CCOc1ccc(/C=C2/SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1 ZINC000009086497 194523049 /nfs/dbraw/zinc/52/30/49/194523049.db2.gz REUXGKUIPQTDMX-PXLXIMEGSA-N 0 0 453.995 5.006 50 30 JKEARN CNC(=S)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1 ZINC000009096708 194528487 /nfs/dbraw/zinc/52/84/87/194528487.db2.gz WOGKVVIRZFPLLF-MRXNPFEDSA-N 0 0 453.203 5.278 50 30 aggregator JKEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2s1 ZINC000009411503 194758315 /nfs/dbraw/zinc/75/83/15/194758315.db2.gz WNCBFPZUNBNPCB-UHFFFAOYSA-N 0 0 465.581 5.317 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000009601033 194803034 /nfs/dbraw/zinc/80/30/34/194803034.db2.gz KGWWJJXUJTVNQT-UGDMGKLASA-N 0 0 461.561 7.011 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl ZINC000009602054 194805144 /nfs/dbraw/zinc/80/51/44/194805144.db2.gz KADVACVHEHREAK-KWMCUTETSA-N 0 0 491.418 7.304 50 30 JKEARN N#CCCN(Cc1ccco1)C(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1 ZINC000009602837 194805925 /nfs/dbraw/zinc/80/59/25/194805925.db2.gz JVZBFYJMGAZZNI-UHFFFAOYSA-N 0 0 454.602 5.494 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2C2CCCCC2)cc1OC ZINC000009631723 194830006 /nfs/dbraw/zinc/83/00/06/194830006.db2.gz JVOHYLUYYQMZKD-UHFFFAOYSA-N 0 0 477.590 5.070 50 30 JKEARN Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000009635395 194838381 /nfs/dbraw/zinc/83/83/81/194838381.db2.gz LGVAMIFVTHHHBO-BKUYFWCQSA-N 0 0 469.010 5.020 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000009635708 194838899 /nfs/dbraw/zinc/83/88/99/194838899.db2.gz UUWFDEVABYCSCA-UQBPGWFLSA-N 0 0 497.682 5.805 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@@H](c1ccc(C(F)(F)F)cc1)N2 ZINC000009635946 194839158 /nfs/dbraw/zinc/83/91/58/194839158.db2.gz ZZAFSIMHOALAJP-RUZDIDTESA-N 0 0 462.471 6.522 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc(Br)cc1 ZINC000009659755 194854823 /nfs/dbraw/zinc/85/48/23/194854823.db2.gz POTMWHUPIKOYTO-LTUQMTLXSA-N 0 0 466.788 5.083 50 30 JKEARN O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)ccc2OCCOc2ccc(Br)cc2)cc1 ZINC000009660269 194855624 /nfs/dbraw/zinc/85/56/24/194855624.db2.gz BBLYPBPFKYHWJC-ZVHZXABRSA-N 0 0 490.741 5.915 50 30 JKEARN N#Cc1c(SC[C@H](O)C[S@](=O)Cc2ccccc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000009761307 194946458 /nfs/dbraw/zinc/94/64/58/194946458.db2.gz WTDHSKFUWXVDGD-IWAYBZMOSA-N 0 0 482.574 5.102 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3)n1Cc1ccco1)CCCCC2 ZINC000009742454 194936259 /nfs/dbraw/zinc/93/62/59/194936259.db2.gz IPLUOAFGGFSYQZ-UHFFFAOYSA-N 0 0 489.626 5.519 50 30 JKEARN C[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009835746 194986920 /nfs/dbraw/zinc/98/69/20/194986920.db2.gz KSHDUZJCASIMHE-ZDUSSCGKSA-N 0 0 489.022 5.623 50 30 JKEARN Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000012600883 195045925 /nfs/dbraw/zinc/04/59/25/195045925.db2.gz RGWOHCLJJSKPRY-XYOKQWHBSA-N 0 0 452.768 8.067 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1Cl ZINC000012600885 195045976 /nfs/dbraw/zinc/04/59/76/195045976.db2.gz BNQWQKANKHJUKT-JLHYYAGUSA-N 0 0 494.772 6.516 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 ZINC000012601197 195046549 /nfs/dbraw/zinc/04/65/49/195046549.db2.gz CXDCBVVFXOBPGE-HSZRJFAPSA-N 0 0 476.458 5.761 50 30 JKEARN C[C@H](Oc1ccccc1F)c1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000012620118 195056629 /nfs/dbraw/zinc/05/66/29/195056629.db2.gz DNNVXPGTHRNDPK-KBPBESRZSA-N 0 0 486.594 5.670 50 30 JKEARN C=CCNC(=S)Nc1ccc(C2(c3ccc(NC(=S)NCC=C)c(C)c3)CCCCC2)cc1C ZINC000012621402 195057126 /nfs/dbraw/zinc/05/71/26/195057126.db2.gz RSHZVDNYFWPSST-UHFFFAOYSA-N 0 0 492.758 6.498 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000012643073 195072403 /nfs/dbraw/zinc/07/24/03/195072403.db2.gz FHTAULQSKYGAJK-NRFANRHFSA-N 0 0 472.755 6.425 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012648788 195074844 /nfs/dbraw/zinc/07/48/44/195074844.db2.gz UHSZUPHJTPXZPU-LGGPFLRQSA-N 0 0 481.552 6.214 50 30 JKEARN O=S(=O)(N/N=C\c1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000012649038 195074866 /nfs/dbraw/zinc/07/48/66/195074866.db2.gz RWZUUHZJTAJNLC-WGARJPEWSA-N 0 0 485.396 5.218 50 30 JKEARN COc1ccc(Nc2c(Cc3ccccc3Cl)c(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000012648751 195074889 /nfs/dbraw/zinc/07/48/89/195074889.db2.gz FJRXPXDTIXKCSR-UHFFFAOYSA-N 0 0 452.945 6.664 50 30 JKEARN COc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccc(Cl)cc2)CCCC4)cc1 ZINC000012650688 195075954 /nfs/dbraw/zinc/07/59/54/195075954.db2.gz GCMFPWIVFZBCFF-VULFUBBASA-N 0 0 464.978 5.434 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccc(F)cc1)[C@H]2c1ccc(F)cc1 ZINC000012652090 195076531 /nfs/dbraw/zinc/07/65/31/195076531.db2.gz YHTMGTMIUGVBGD-NDEPHWFRSA-N 0 0 487.550 6.220 50 30 JKEARN O=C(Cc1cccs1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000012652353 195076709 /nfs/dbraw/zinc/07/67/09/195076709.db2.gz QBNYWBCBRIYEDY-OLILMLBXSA-N 0 0 480.589 6.484 50 30 JKEARN O=C(c1ccco1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000012652286 195076724 /nfs/dbraw/zinc/07/67/24/195076724.db2.gz TWVMTKPJRZUAKB-XRHLQHRESA-N 0 0 484.939 6.740 50 30 JKEARN O=C(Cc1cccs1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccco1 ZINC000012652457 195076835 /nfs/dbraw/zinc/07/68/35/195076835.db2.gz COMVISFDKXTOIF-XGCWNURASA-N 0 0 470.550 6.077 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1OC ZINC000012652435 195076842 /nfs/dbraw/zinc/07/68/42/195076842.db2.gz CPBMROYYKZBPEP-CLYVBNDRSA-N 0 0 471.557 5.782 50 30 JKEARN C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 ZINC000012632687 195064921 /nfs/dbraw/zinc/06/49/21/195064921.db2.gz AEJIULYWAKAMRM-AREMUKBSSA-N 0 0 493.003 7.429 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000012652889 195077056 /nfs/dbraw/zinc/07/70/56/195077056.db2.gz MMGWGTGMRKNQFU-SANMLTNESA-N 0 0 464.562 5.265 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl ZINC000012680609 195084018 /nfs/dbraw/zinc/08/40/18/195084018.db2.gz DXJYOEWNOPAIEW-UHFFFAOYSA-N 0 0 482.414 5.392 50 30 JKEARN C#C[C@@H]1C[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]2C(C)(C)[C@@H]1O ZINC000012658461 195078811 /nfs/dbraw/zinc/07/88/11/195078811.db2.gz ZZCNSZHRBUQFSV-MALFONBPSA-N 0 0 464.734 6.921 50 30 biogenic JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@@](C)(CC[C@@H]5C(C)(C)C(=O)CC[C@]45C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000012658548 195078821 /nfs/dbraw/zinc/07/88/21/195078821.db2.gz GSIDIGLXCWJQPN-MAFIHWGDSA-N 0 0 480.689 6.629 50 30 biogenic JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3sc4ccccc4c3Cl)o1)CCC2 ZINC000012728852 195098173 /nfs/dbraw/zinc/09/81/73/195098173.db2.gz LHKLEFBOBMRAQX-UHFFFAOYSA-N 0 0 473.004 5.757 50 30 JKEARN N#Cc1c(-c2ccc(Br)cc2)c[nH]c1Sc1ccccc1C(=O)NCc1ccccc1 ZINC000012788634 195129871 /nfs/dbraw/zinc/12/98/71/195129871.db2.gz DROWNRRXFUFDSX-UHFFFAOYSA-N 0 0 488.410 6.397 50 30 JKEARN Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(-c4ccc(C#N)cc4)cc3)c2c1C ZINC000012820857 195149373 /nfs/dbraw/zinc/14/93/73/195149373.db2.gz IEOOVNIVLGFRPM-UHFFFAOYSA-N 0 0 456.571 5.471 50 30 JKEARN COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCC4)c2N1 ZINC000012848360 195153461 /nfs/dbraw/zinc/15/34/61/195153461.db2.gz ZUILROLVKKEWCW-APWZRJJASA-N 0 0 487.507 5.226 50 30 JKEARN C[C@H](Sc1nnc(-c2cccc(Cl)c2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012895447 195175125 /nfs/dbraw/zinc/17/51/25/195175125.db2.gz DFVKFVZFSRRPAY-LBPRGKRZSA-N 0 0 458.996 5.711 50 30 JKEARN N#Cc1ccnc(N2CCN(c3nc(CSc4ccccc4)nc4sc5c(c43)CCC5)CC2)c1 ZINC000012865245 195161266 /nfs/dbraw/zinc/16/12/66/195161266.db2.gz VBQBCZCLKOWJMP-UHFFFAOYSA-N 0 0 484.654 5.066 50 30 JKEARN CCCNc1nc(CSc2nc(C(F)F)cc(C3CC3)c2C#N)c(C(=O)OCC)s1 ZINC000020607459 195181418 /nfs/dbraw/zinc/18/14/18/195181418.db2.gz KDZJQLOEEYJINA-UHFFFAOYSA-N 0 0 452.552 5.516 50 30 JKEARN CCOC(=O)c1sc(NCCCOC)nc1CSc1nc(C(F)F)cc(C2CC2)c1C#N ZINC000020607458 195181471 /nfs/dbraw/zinc/18/14/71/195181471.db2.gz JKCWPHQIDSUIHY-UHFFFAOYSA-N 0 0 482.578 5.142 50 30 JKEARN N#Cc1c(-c2ccco2)cc(C(F)(F)F)nc1SCC(=O)Nc1c(Cl)cccc1Cl ZINC000020613934 195186259 /nfs/dbraw/zinc/18/62/59/195186259.db2.gz XNMYXNHVRCXTBU-UHFFFAOYSA-N 0 0 472.275 6.270 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccc(Br)cc1 ZINC000020840412 195229999 /nfs/dbraw/zinc/22/99/99/195229999.db2.gz XDSWDDFYGKGHIZ-UHFFFAOYSA-N 0 0 483.778 5.646 50 30 JKEARN Cc1cc(C2(c3ccc(OC[C@H]4CO4)c(C)c3)c3ccccc3-c3ccccc32)ccc1OC[C@H]1CO1 ZINC000059229657 195395337 /nfs/dbraw/zinc/39/53/37/195395337.db2.gz ABXGZTBEQZOCEE-CLJLJLNGSA-N 0 0 490.599 6.222 50 30 JKEARN Cc1csc(N(C(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)c2ccc(C#N)cc2)n1 ZINC000062613558 195426598 /nfs/dbraw/zinc/42/65/98/195426598.db2.gz NEWUMSUFIZJPEJ-UHFFFAOYSA-N 0 0 473.579 5.276 50 30 JKEARN O=C1CCCCC1=CNc1ccc(S(=O)(=O)c2ccc(NC=C3CCCCC3=O)cc2)cc1 ZINC000105894093 195449295 /nfs/dbraw/zinc/44/92/95/195449295.db2.gz XAZLSXGSRHCANW-XPWSMXQVSA-N 0 0 464.587 5.397 50 30 JKEARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253532432 195476434 /nfs/dbraw/zinc/47/64/34/195476434.db2.gz SWKQXKCKMLECFJ-FHWDHMCGSA-N 0 0 456.755 8.391 50 30 JKEARN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533305 195477537 /nfs/dbraw/zinc/47/75/37/195477537.db2.gz FVYCOTAPXWJMBP-QYBMFEIDSA-N 0 0 492.635 5.142 50 30 biogenic JKEARN C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000095681748 129919178 /nfs/dbraw/zinc/91/91/78/129919178.db2.gz SAIYGCOTLRCBJP-UHFFFAOYSA-N 0 0 482.183 5.870 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1C(F)(F)F ZINC000095686753 129919594 /nfs/dbraw/zinc/91/95/94/129919594.db2.gz MNLUREAQEOGYCM-UHFFFAOYSA-N 0 0 495.301 5.541 50 30 JKEARN COc1cc(/C=C\C(=O)N(Cc2ccccc2)c2cc(Cl)ccc2C#N)ccc1OCC#N ZINC000096033008 129954463 /nfs/dbraw/zinc/95/44/63/129954463.db2.gz WAUHHQRVXVXCFY-WQLSENKSSA-N 0 0 457.917 5.369 50 30 JKEARN O=C(C=Cc1ccc(O)cc1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000096243300 130002068 /nfs/dbraw/zinc/00/20/68/130002068.db2.gz XJOPTGLQFWIKGR-LICLKQGHSA-N 0 0 478.548 5.477 50 30 JKEARN N#Cc1cccc([C@H](CC(=O)NC[C@H]2COc3ccccc3O2)c2c[nH]c3ccccc32)c1Cl ZINC000096289136 130034202 /nfs/dbraw/zinc/03/42/02/130034202.db2.gz QNBSDPNJLUPFKR-RXVVDRJESA-N 0 0 471.944 5.171 50 30 JKEARN COc1cccc(/C=C/c2nc(C)c(C(=O)/C=C\c3cccc(OC)c3OC)s2)c1OC ZINC000096316147 130058753 /nfs/dbraw/zinc/05/87/53/130058753.db2.gz HSMISUICERBSGM-PMJBJKLVSA-N 0 0 451.544 5.552 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@H]2c2cccc(O)c2)C1 ZINC000096319740 130064590 /nfs/dbraw/zinc/06/45/90/130064590.db2.gz AJPTYSDQUALLID-NRFANRHFSA-N 0 0 450.539 5.073 50 30 JKEARN CCCCCCOc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(OCCCCCC)cc3)C2=O)cc1 ZINC000096399844 130077238 /nfs/dbraw/zinc/07/72/38/130077238.db2.gz BLMHVKMMLYTUDV-UNVYMFJTSA-N 0 0 489.700 7.586 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000096451900 130083710 /nfs/dbraw/zinc/08/37/10/130083710.db2.gz LKTSMSRCMUFBRC-XAJMEMKASA-N 0 0 470.481 5.176 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000096451901 130083826 /nfs/dbraw/zinc/08/38/26/130083826.db2.gz LKTSMSRCMUFBRC-CVYRBCPQSA-N 0 0 470.481 5.176 50 30 JKEARN N#CCSc1ccccc1NC(=O)COC(=O)/C(=C\c1ccc(F)cc1)c1cccs1 ZINC000096481591 130099964 /nfs/dbraw/zinc/09/99/64/130099964.db2.gz VRTHLTUXVIDBPD-JXAWBTAJSA-N 0 0 452.532 5.225 50 30 JKEARN N#CC1(NC(=O)COC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CCCCC1 ZINC000096481698 130100018 /nfs/dbraw/zinc/10/00/18/130100018.db2.gz LINMFPKDPZPSPL-YPKPFQOOSA-N 0 0 494.551 5.185 50 30 JKEARN Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCCN(C(=O)c3cccc(C#N)c3)CC1)=N2 ZINC000096499425 130108779 /nfs/dbraw/zinc/10/87/79/130108779.db2.gz BBVWCJJXTBQXGQ-UHFFFAOYSA-N 0 0 450.542 5.207 50 30 JKEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000096508183 130113142 /nfs/dbraw/zinc/11/31/42/130113142.db2.gz MMZGZGQBZDRLTB-WOWINQAHSA-N 0 0 475.976 5.271 50 30 JKEARN CCCCCCCCOC(=O)CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1 ZINC000102295909 130118511 /nfs/dbraw/zinc/11/85/11/130118511.db2.gz FNZCFIYBPITRFA-PCLIKHOPSA-N 0 0 456.633 6.748 50 30 JKEARN Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102299927 130118834 /nfs/dbraw/zinc/11/88/34/130118834.db2.gz FTTKFDCSVAEVNL-UDCWVNPZSA-N 0 0 495.575 5.611 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102368618 130121991 /nfs/dbraw/zinc/12/19/91/130121991.db2.gz CQRDVTOOXCRKHV-HOGKFDNTSA-N 0 0 491.613 5.558 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000102369342 130124150 /nfs/dbraw/zinc/12/41/50/130124150.db2.gz HMEAAQVTTGFBDC-NXLSWJSLSA-N 0 0 460.530 5.520 50 30 JKEARN CCCCCCCN1c2ccccc2/C(=C2\SC(=S)N(C[C@H](CC)CCCC)C2=O)C1=O ZINC000102414129 130128705 /nfs/dbraw/zinc/12/87/05/130128705.db2.gz IUVNMAQKDHCNLI-VCGVYRDQSA-N 0 0 472.720 6.791 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000102433136 130130740 /nfs/dbraw/zinc/13/07/40/130130740.db2.gz RKOPEEGQBBTZOJ-NPJIAGGLSA-N 0 0 474.532 5.330 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1C ZINC000102435861 130131088 /nfs/dbraw/zinc/13/10/88/130131088.db2.gz HBTYSIDPMYRFBE-NPJIAGGLSA-N 0 0 456.542 5.191 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000102437334 130131534 /nfs/dbraw/zinc/13/15/34/130131534.db2.gz PSAIWBSCMRIYHG-UUALVTFQSA-N 0 0 484.596 5.753 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102483787 130137384 /nfs/dbraw/zinc/13/73/84/130137384.db2.gz LYASMHBMVBBCCT-JBCNATCCSA-N 0 0 460.942 5.884 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102488186 130142059 /nfs/dbraw/zinc/14/20/59/130142059.db2.gz XCRZYVOYEBSMMR-HOGKFDNTSA-N 0 0 490.968 5.893 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102496112 130150154 /nfs/dbraw/zinc/15/01/54/130150154.db2.gz FHUYVPKNZCDCNQ-WOOAAIBNSA-N 0 0 454.935 5.048 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102498747 130152430 /nfs/dbraw/zinc/15/24/30/130152430.db2.gz UUYOIECOKLLEID-KQAPWQHSSA-N 0 0 498.604 6.328 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000102501204 130155448 /nfs/dbraw/zinc/15/54/48/130155448.db2.gz KCIBFHDPJBZZTB-MRJHHRETSA-N 0 0 492.578 5.310 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102504200 130158276 /nfs/dbraw/zinc/15/82/76/130158276.db2.gz RJJHOCTVQYEMBY-NPJIAGGLSA-N 0 0 456.542 5.620 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102504791 130159009 /nfs/dbraw/zinc/15/90/09/130159009.db2.gz ZQEOGFIBKWKZLN-OBVHCKHUSA-N 0 0 460.511 5.141 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102505136 130159132 /nfs/dbraw/zinc/15/91/32/130159132.db2.gz AZKXKTNNOBSCNT-SBXHHDGASA-N 0 0 468.578 6.354 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102505785 130160039 /nfs/dbraw/zinc/16/00/39/130160039.db2.gz SEMJFJNZNHSNPR-SBXHHDGASA-N 0 0 468.578 6.354 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102508155 130162501 /nfs/dbraw/zinc/16/25/01/130162501.db2.gz LREIKPQMWGBXQI-SBXHHDGASA-N 0 0 486.568 6.494 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102510109 130164520 /nfs/dbraw/zinc/16/45/20/130164520.db2.gz AMUVNIULBROZQC-HOGKFDNTSA-N 0 0 490.968 5.893 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102514471 130168231 /nfs/dbraw/zinc/16/82/31/130168231.db2.gz GUOZUKOIHDXJRK-AYWGPLOBSA-N 0 0 488.540 5.769 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102515189 130168580 /nfs/dbraw/zinc/16/85/80/130168580.db2.gz DAOKPFGURPQGTA-CJJGVWJISA-N 0 0 487.600 5.307 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102515182 130168697 /nfs/dbraw/zinc/16/86/97/130168697.db2.gz DAOKPFGURPQGTA-CZNAVJSXSA-N 0 0 487.600 5.307 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)o1 ZINC000102515401 130168747 /nfs/dbraw/zinc/16/87/47/130168747.db2.gz DWDLLROLBCRAQP-IAMBOQNYSA-N 0 0 458.539 5.749 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Br)cc2)sc1C ZINC000102526908 130179113 /nfs/dbraw/zinc/17/91/13/130179113.db2.gz ULEGJXANYXISFY-WOOAAIBNSA-N 0 0 483.387 5.457 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102527422 130179510 /nfs/dbraw/zinc/17/95/10/130179510.db2.gz BRXPEFJKXVSMBN-MOBKVPTQSA-N 0 0 474.969 6.193 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102527596 130179983 /nfs/dbraw/zinc/17/99/83/130179983.db2.gz MMXIKDJMJWANJY-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102528407 130180767 /nfs/dbraw/zinc/18/07/67/130180767.db2.gz SQYKPFLCUYRONJ-CZNAVJSXSA-N 0 0 496.519 5.800 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 ZINC000102528587 130181464 /nfs/dbraw/zinc/18/14/64/130181464.db2.gz WIBNXVLKGMDJKY-NPJIAGGLSA-N 0 0 466.493 5.710 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000102532220 130185745 /nfs/dbraw/zinc/18/57/45/130185745.db2.gz PZBDAHOUJKFEJT-DFXXOVSGSA-N 0 0 499.607 5.595 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccco2)cc1 ZINC000102534160 130187861 /nfs/dbraw/zinc/18/78/61/130187861.db2.gz YQPCZUUMCCCSPG-IUKMQXEJSA-N 0 0 469.493 5.382 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102538128 130192832 /nfs/dbraw/zinc/19/28/32/130192832.db2.gz JVTFDVBBSDXNBK-MOBKVPTQSA-N 0 0 490.968 5.893 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000102540104 130195114 /nfs/dbraw/zinc/19/51/14/130195114.db2.gz HVUKGQYEWQPYPR-HFEWCJDKSA-N 0 0 458.514 5.679 50 30 JKEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102543490 130199393 /nfs/dbraw/zinc/19/93/93/130199393.db2.gz JTPZCYABQWLUPO-BFLOGMOSSA-N 0 0 469.537 5.031 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102548484 130202436 /nfs/dbraw/zinc/20/24/36/130202436.db2.gz BNIJXPANCLRYKE-SBXHHDGASA-N 0 0 476.960 5.536 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000102554838 130205581 /nfs/dbraw/zinc/20/55/81/130205581.db2.gz UEVSZZODYLOIMM-UVDRRRQGSA-N 0 0 498.560 5.311 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(I)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102575727 130215507 /nfs/dbraw/zinc/21/55/07/130215507.db2.gz CUPJBVFZVXTRFA-JBCNATCCSA-N 0 0 495.316 5.226 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000102615747 130224651 /nfs/dbraw/zinc/22/46/51/130224651.db2.gz UTLLKIJOEKLOEC-FIMCBBJJSA-N 0 0 490.581 5.272 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102641615 130228958 /nfs/dbraw/zinc/22/89/58/130228958.db2.gz CAKIAZIEMFVTQC-NEMSTITPSA-N 0 0 473.525 5.014 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102646780 130230142 /nfs/dbraw/zinc/23/01/42/130230142.db2.gz DPXDUSTZJSXYIE-NGAXIMOQSA-N 0 0 467.565 5.237 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102646784 130230152 /nfs/dbraw/zinc/23/01/52/130230152.db2.gz DPXDUSTZJSXYIE-JLPDLQRYSA-N 0 0 467.565 5.237 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000102681657 130236399 /nfs/dbraw/zinc/23/63/99/130236399.db2.gz UZVGSUKCLHEXHY-AHWVRZQESA-N 0 0 491.385 6.265 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccs3)cc2)c1 ZINC000102689608 130237129 /nfs/dbraw/zinc/23/71/29/130237129.db2.gz XGEGJSUUADXEMQ-CJJGVWJISA-N 0 0 496.588 5.652 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000102692180 130239013 /nfs/dbraw/zinc/23/90/13/130239013.db2.gz GMKSGPJCNPBPCF-AYWGPLOBSA-N 0 0 488.565 5.785 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccco3)cc2)c1 ZINC000102693731 130240264 /nfs/dbraw/zinc/24/02/64/130240264.db2.gz VEQXJQPPSMHWGA-CJJGVWJISA-N 0 0 480.520 5.184 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000102695786 130241945 /nfs/dbraw/zinc/24/19/45/130241945.db2.gz JQIYBVMWJYBVSF-AYWGPLOBSA-N 0 0 460.530 5.224 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3cccs3)sc2c1 ZINC000102702729 130248155 /nfs/dbraw/zinc/24/81/55/130248155.db2.gz SUBLYHJHJQVLLX-MRJHHRETSA-N 0 0 492.578 5.310 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3)cc2)c1 ZINC000102708700 130255399 /nfs/dbraw/zinc/25/53/99/130255399.db2.gz XLNSPMXXCLIZQW-DFXXOVSGSA-N 0 0 490.559 5.591 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000102711930 130258630 /nfs/dbraw/zinc/25/86/30/130258630.db2.gz JMUMDAHDFZZFRG-NPJIAGGLSA-N 0 0 452.510 5.886 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2)cc1C ZINC000102715141 130261189 /nfs/dbraw/zinc/26/11/89/130261189.db2.gz BFIQYOSGVUWKNN-ZZIWUOEGSA-N 0 0 484.577 5.856 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3)cc2)c1 ZINC000102715332 130261661 /nfs/dbraw/zinc/26/16/61/130261661.db2.gz KBCVNPVZTMZKRB-DFXXOVSGSA-N 0 0 490.559 5.591 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)cc2)c1 ZINC000102719030 130265062 /nfs/dbraw/zinc/26/50/62/130265062.db2.gz DFGYPGXXDBCCIA-ONQGDUAMSA-N 0 0 497.522 5.928 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccs3)cc2)c1 ZINC000102732259 130275970 /nfs/dbraw/zinc/27/59/70/130275970.db2.gz XXELUSMHUMEQFY-CJJGVWJISA-N 0 0 496.588 5.652 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102733426 130277423 /nfs/dbraw/zinc/27/74/23/130277423.db2.gz XECCXHXEANFQBK-LFVOPCPISA-N 0 0 467.978 5.424 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccco3)cc2)c1 ZINC000102733891 130278203 /nfs/dbraw/zinc/27/82/03/130278203.db2.gz QHOKCSAXPMHTQM-IUKMQXEJSA-N 0 0 469.493 5.382 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(C)c1 ZINC000102733917 130278256 /nfs/dbraw/zinc/27/82/56/130278256.db2.gz XBUYSIIDJVCOBH-IUKMQXEJSA-N 0 0 456.542 5.191 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102735156 130279339 /nfs/dbraw/zinc/27/93/39/130279339.db2.gz FSHBSARVZIPSHB-YMMFOPJESA-N 0 0 459.929 5.285 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102770851 130295510 /nfs/dbraw/zinc/29/55/10/130295510.db2.gz PRYFFHBBNMFPEQ-NKHPTUSLSA-N 0 0 499.611 5.016 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102771039 130295530 /nfs/dbraw/zinc/29/55/30/130295530.db2.gz QBZOMMJDNVCOHM-MWCANZRFSA-N 0 0 473.956 5.328 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)nc2c(C)c1 ZINC000102771491 130296628 /nfs/dbraw/zinc/29/66/28/130296628.db2.gz QYCZYEHRMLCEJE-WVAYUJLMSA-N 0 0 497.576 5.258 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccccc3)ccc2O1 ZINC000102771413 130296644 /nfs/dbraw/zinc/29/66/44/130296644.db2.gz UADQZKWQXMXLLK-CSVYKXDMSA-N 0 0 486.524 5.385 50 30 JKEARN CCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CSCc1cccc(Cl)c1)N2 ZINC000102775822 130298291 /nfs/dbraw/zinc/29/82/91/130298291.db2.gz SLVPZMQVPSUKJD-JOCHJYFZSA-N 0 0 460.043 5.706 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102799152 130307533 /nfs/dbraw/zinc/30/75/33/130307533.db2.gz FRZBTNXWWOMJBT-HOGKFDNTSA-N 0 0 456.523 5.240 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000102800248 130309613 /nfs/dbraw/zinc/30/96/13/130309613.db2.gz ZFVFBRPLMIHCTG-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C(O)C=Cc1ccccc1 ZINC000102800698 130310046 /nfs/dbraw/zinc/31/00/46/130310046.db2.gz UQKVLNBJRDQFOY-SJNBJEQYSA-N 0 0 494.425 5.796 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc21 ZINC000102817955 130315140 /nfs/dbraw/zinc/31/51/40/130315140.db2.gz DZZICISEFHFOLN-UHFFFAOYSA-N 0 0 458.606 6.317 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 ZINC000102817989 130315157 /nfs/dbraw/zinc/31/51/57/130315157.db2.gz XAZFNXCBXIKIGE-UHFFFAOYSA-N 0 0 488.588 5.851 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2cc(C)cc(C)c2)c2nc3ccccc3nc21 ZINC000102818117 130315511 /nfs/dbraw/zinc/31/55/11/130315511.db2.gz GNZHVDNXBOJOTL-UHFFFAOYSA-N 0 0 458.606 6.680 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102859027 130329513 /nfs/dbraw/zinc/32/95/13/130329513.db2.gz GPKZMRMAPWARKL-YDJIHCHBSA-N 0 0 462.552 5.301 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102860094 130330571 /nfs/dbraw/zinc/33/05/71/130330571.db2.gz NPOBVZPXEWTCDK-QKJBWNOYSA-N 0 0 496.632 6.837 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102864546 130336614 /nfs/dbraw/zinc/33/66/14/130336614.db2.gz JZMQBSVLWIVPEX-IAMBOQNYSA-N 0 0 492.959 6.332 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 ZINC000102865556 130338192 /nfs/dbraw/zinc/33/81/92/130338192.db2.gz VZSIAGNFWGEJIS-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102875012 130346861 /nfs/dbraw/zinc/34/68/61/130346861.db2.gz UEGOOWSSRFBBPK-QKJBWNOYSA-N 0 0 498.604 6.247 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3F)sc2c1 ZINC000102875402 130346927 /nfs/dbraw/zinc/34/69/27/130346927.db2.gz CSBQUAADPXFESC-JBCNATCCSA-N 0 0 460.486 5.070 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 ZINC000102875550 130347731 /nfs/dbraw/zinc/34/77/31/130347731.db2.gz BNKJNRVRIPATTD-XCSSDTEYSA-N 0 0 453.538 5.194 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102876544 130348710 /nfs/dbraw/zinc/34/87/10/130348710.db2.gz IHWXZXLNASJYMP-IAMBOQNYSA-N 0 0 474.538 5.449 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000102876663 130349417 /nfs/dbraw/zinc/34/94/17/130349417.db2.gz FAZNBSHXVYFSMG-IAMBOQNYSA-N 0 0 474.969 6.193 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102876857 130349427 /nfs/dbraw/zinc/34/94/27/130349427.db2.gz VHQLJXGOUGTVAK-UVDRRRQGSA-N 0 0 484.577 5.938 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102876911 130349527 /nfs/dbraw/zinc/34/95/27/130349527.db2.gz NFZOUNWDGWQZPF-NGAXIMOQSA-N 0 0 483.564 5.073 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102876986 130349832 /nfs/dbraw/zinc/34/98/32/130349832.db2.gz WKHZIKLGSZDDBT-LFVOPCPISA-N 0 0 454.935 5.048 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102877666 130351013 /nfs/dbraw/zinc/35/10/13/130351013.db2.gz FEVOMRHVUPYPOJ-PGVNHDJNSA-N 0 0 476.579 5.610 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102877630 130351045 /nfs/dbraw/zinc/35/10/45/130351045.db2.gz DGGLKTPINJVCLY-IOUQRVAPSA-N 0 0 469.537 5.031 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102878866 130353274 /nfs/dbraw/zinc/35/32/74/130353274.db2.gz AVSKRZCLTXMKQY-HFEWCJDKSA-N 0 0 474.538 5.449 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102878979 130353332 /nfs/dbraw/zinc/35/33/32/130353332.db2.gz AAWQICWMNRBFHK-FGEDTZIGSA-N 0 0 497.591 5.463 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102879857 130355102 /nfs/dbraw/zinc/35/51/02/130355102.db2.gz GSQRSFCZXKZBKG-DHJMZRGKSA-N 0 0 496.632 6.971 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102880182 130355635 /nfs/dbraw/zinc/35/56/35/130355635.db2.gz ACSPCLUBONSFSD-RPUIFAKWSA-N 0 0 459.929 5.285 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102880160 130355674 /nfs/dbraw/zinc/35/56/74/130355674.db2.gz UQACDYIHDLLJON-MOBKVPTQSA-N 0 0 462.571 5.518 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102880181 130355798 /nfs/dbraw/zinc/35/57/98/130355798.db2.gz ACSPCLUBONSFSD-CIKQMSCWSA-N 0 0 459.929 5.285 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102880803 130356919 /nfs/dbraw/zinc/35/69/19/130356919.db2.gz ZBUJNNMUPNNJGB-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000102880937 130357557 /nfs/dbraw/zinc/35/75/57/130357557.db2.gz BDIATLVBVUZMLV-MOBKVPTQSA-N 0 0 483.351 5.327 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102881556 130358635 /nfs/dbraw/zinc/35/86/35/130358635.db2.gz LJRKWLFCSXAOTC-HFEWCJDKSA-N 0 0 474.969 6.193 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102882349 130360882 /nfs/dbraw/zinc/36/08/82/130360882.db2.gz LGBXITIHSHMHLK-ONQGDUAMSA-N 0 0 484.596 5.609 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102883400 130363891 /nfs/dbraw/zinc/36/38/91/130363891.db2.gz GPLQNRSKCAGGNW-MOBKVPTQSA-N 0 0 458.514 5.679 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102883405 130363948 /nfs/dbraw/zinc/36/39/48/130363948.db2.gz GPLQNRSKCAGGNW-HOGKFDNTSA-N 0 0 458.514 5.679 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Br)c2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000102884435 130365697 /nfs/dbraw/zinc/36/56/97/130365697.db2.gz UBSLJORTDKQHET-YDJIHCHBSA-N 0 0 452.279 5.215 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102885387 130366143 /nfs/dbraw/zinc/36/61/43/130366143.db2.gz JNZMVXIHSNDMCL-ZHHPLPSFSA-N 0 0 458.470 5.144 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000102888227 130369559 /nfs/dbraw/zinc/36/95/59/130369559.db2.gz IXROISCGEAKUOO-ONQGDUAMSA-N 0 0 494.547 5.492 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000102889550 130371017 /nfs/dbraw/zinc/37/10/17/130371017.db2.gz QLSPOTIPGMHNNZ-CZNAVJSXSA-N 0 0 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JKEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000102928205 130401398 /nfs/dbraw/zinc/40/13/98/130401398.db2.gz FEZNWETVHAQXRK-BCHZJAEDSA-N 0 0 466.748 5.248 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102930570 130407724 /nfs/dbraw/zinc/40/77/24/130407724.db2.gz SMSNTRWAHWJIBI-AYWGPLOBSA-N 0 0 462.933 5.146 50 30 JKEARN CCCCCCCCCC(=O)N(CC(=O)N(Cc1ccco1)Cc1ccc2c(c1)OCO2)C(C)C ZINC000102997375 130443837 /nfs/dbraw/zinc/44/38/37/130443837.db2.gz QAAXPPZMHHTZCG-UHFFFAOYSA-N 0 0 484.637 5.915 50 30 JKEARN CCCCCCCCCCC(=O)N1CCc2c3cc(OC)ccc3[nH]c2[C@@H]1c1ccccc1OC ZINC000102999012 130445264 /nfs/dbraw/zinc/44/52/64/130445264.db2.gz YHZHMDKTVSYHDN-PMERELPUSA-N 0 0 476.661 7.190 50 30 JKEARN CCCCCCCCC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2C)C1 ZINC000103054245 130467665 /nfs/dbraw/zinc/46/76/65/130467665.db2.gz WXUJYOZUJHIHEP-SKBVVQJISA-N 0 0 483.697 5.141 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000103143707 130607301 /nfs/dbraw/zinc/60/73/01/130607301.db2.gz BYNFNQYEJCSYQS-HOGKFDNTSA-N 0 0 492.399 5.549 50 30 JKEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)c(C)c1 ZINC000103321406 130626436 /nfs/dbraw/zinc/62/64/36/130626436.db2.gz QKUWJBAWCGOFOI-JVCXMKTPSA-N 0 0 472.610 5.971 50 30 JKEARN NC(=S)NNC(=Cc1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)c(Cl)c1 ZINC000103758584 130659605 /nfs/dbraw/zinc/65/96/05/130659605.db2.gz JUBHVAPVRZKHRH-MOSHPQCFSA-N 0 0 466.397 5.851 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(CCC(C)C)c2C)nc2sc(C)c(C)c2c1=O ZINC000013102707 517340413 /nfs/dbraw/zinc/34/04/13/517340413.db2.gz VSDWTDYPEBZPNJ-UHFFFAOYSA-N 0 0 457.665 5.700 50 30 JKEARN Brc1ccc(CN=Nc2nc3ccc(Br)cc3c(-c3ccccc3)n2)cc1 ZINC000011617455 518209553 /nfs/dbraw/zinc/20/95/53/518209553.db2.gz UCPAXGCDPDOHFG-ZMOGYAJESA-N 0 0 482.179 6.268 50 30 JKEARN Brc1ccc(CN=Nc2nc(-c3ccc(Oc4ccccc4)cc3)cs2)cc1 ZINC000008934395 518209847 /nfs/dbraw/zinc/20/98/47/518209847.db2.gz YPXBNKIVVXNJMA-ZVHZXABRSA-N 0 0 450.361 6.811 50 30 JKEARN Brc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/n3cnnc3)cc2)cc1 ZINC000033415357 518215742 /nfs/dbraw/zinc/21/57/42/518215742.db2.gz SGASLFZECLGWMB-XZZBMYDMSA-N 0 0 471.362 5.279 50 30 JKEARN C#CCOc1c(Br)cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1OC ZINC000002740897 518314499 /nfs/dbraw/zinc/31/44/99/518314499.db2.gz JRMNTNJYJUOSDM-QHCPKHFHSA-N 0 0 481.321 5.380 50 30 JKEARN C#CCOc1c(Br)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000033349361 518315049 /nfs/dbraw/zinc/31/50/49/518315049.db2.gz TYQBBTBAVJMIQC-WOJGMQOQSA-N 0 0 492.778 5.754 50 30 JKEARN C#CCOc1c(Br)cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1OCC ZINC000009310585 518315576 /nfs/dbraw/zinc/31/55/76/518315576.db2.gz NDWQHAIWPUGGJU-CPNJWEJPSA-N 0 0 488.428 5.261 50 30 JKEARN C#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N(CC)CC)cc3)c3ccccc32)cc1 ZINC000002196476 518319094 /nfs/dbraw/zinc/31/90/94/518319094.db2.gz DETRWYVHXNLHFG-UHFFFAOYSA-N 0 0 450.542 5.534 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/nfs/dbraw/zinc/47/26/71/518472671.db2.gz YHONIZJNESTTDN-LJCARYFOSA-N 0 0 462.509 5.078 50 30 JKEARN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@@H]1CCCO1 ZINC000014742028 518589091 /nfs/dbraw/zinc/58/90/91/518589091.db2.gz VQYRHNSMGBNOHC-KNQAVFIVSA-N 0 0 490.604 5.411 50 30 JKEARN CC(C)(C)C(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(Cl)c(Cl)c2)C2=C1C(=O)CC(C)(C)C2 ZINC000002233882 518589095 /nfs/dbraw/zinc/58/90/95/518589095.db2.gz RCSIOHGUXUDJBV-NRFANRHFSA-N 0 0 491.337 5.447 50 30 JKEARN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1 ZINC000014744205 518590045 /nfs/dbraw/zinc/59/00/45/518590045.db2.gz OTCFBDRMTGFIGQ-AUSIDOKSSA-N 0 0 490.604 5.145 50 30 JKEARN CC(C)(C)C(=O)ONC(=N)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1 ZINC000012369604 518593374 /nfs/dbraw/zinc/59/33/74/518593374.db2.gz GGWIMCTXVIIUMT-UHFFFAOYSA-N 0 0 461.565 5.075 50 30 JKEARN C=C(C)CN(CC)C(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C ZINC000012158755 518598155 /nfs/dbraw/zinc/59/81/55/518598155.db2.gz KGHVWRWVTRYEKT-UHFFFAOYSA-N 0 0 464.635 5.198 50 30 JKEARN CC(C)(C)C1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1 ZINC000017281865 518601967 /nfs/dbraw/zinc/60/19/67/518601967.db2.gz VMYVRLNQFNSHSX-VAQFQWRASA-N 0 0 468.251 8.792 50 30 JKEARN C=C(C)CNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(Cl)cc2Cl)cc1 ZINC000023444330 518607038 /nfs/dbraw/zinc/60/70/38/518607038.db2.gz PPXJILMYUTTYJA-UHFFFAOYSA-N 0 0 458.345 5.329 50 30 JKEARN C=C(C)COc1ccc2oc(-c3ccc(OC)cc3)c(C(=O)Nc3ccccc3OCC)c2c1 ZINC000011866453 518617755 /nfs/dbraw/zinc/61/77/55/518617755.db2.gz RXCAEIJYDLDSGG-UHFFFAOYSA-N 0 0 457.526 6.714 50 30 JKEARN C=C(C)C[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=S)Nc1ccc(C(F)(F)F)cc1 ZINC000013691151 518637568 /nfs/dbraw/zinc/63/75/68/518637568.db2.gz ZTFNLXIZMZIOEK-HSZRJFAPSA-N 0 0 474.548 7.214 50 30 JKEARN C=C(C)Cn1c2nnc(SC(c3ccccc3)c3ccccc3)n2c2sc3c(c2c1=O)CCCC3 ZINC000002271566 518640719 /nfs/dbraw/zinc/64/07/19/518640719.db2.gz KTCRJFSFKDIBTN-UHFFFAOYSA-N 0 0 498.677 6.442 50 30 JKEARN C=C(C)Cn1c(SCc2ccccc2Cl)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000009424444 518641170 /nfs/dbraw/zinc/64/11/70/518641170.db2.gz CLOJIMPOJHFBTF-UHFFFAOYSA-N 0 0 477.073 7.190 50 30 JKEARN C=C(C)c1cccc(C(C)(C)NC(=O)NCCCNC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1 ZINC000012311216 518647622 /nfs/dbraw/zinc/64/76/22/518647622.db2.gz KSECKSBDRGRMSR-UHFFFAOYSA-N 0 0 476.665 5.912 50 30 JKEARN C=C(Cl)CSc1nnc(CNC(=O)c2ccc(C(F)(F)F)cc2)n1-c1ccc(OC)cc1 ZINC000014977497 518652452 /nfs/dbraw/zinc/65/24/52/518652452.db2.gz NEHRKVTVGUQIDL-UHFFFAOYSA-N 0 0 482.915 5.069 50 30 JKEARN C=C(Cl)CSc1nnc(CCNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(F)cc1 ZINC000015072846 518652894 /nfs/dbraw/zinc/65/28/94/518652894.db2.gz XYHSGTAQXZWTIB-UHFFFAOYSA-N 0 0 484.906 5.242 50 30 JKEARN C=C(Cl)CSc1nnc(CCNC(=O)c2cccc3ccccc32)n1-c1ccc(F)cc1 ZINC000014986619 518653186 /nfs/dbraw/zinc/65/31/86/518653186.db2.gz PCMVIDVNNCZPBS-UHFFFAOYSA-N 0 0 466.969 5.377 50 30 JKEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2c(C)onc2-c2ccccc2)n1C ZINC000012330471 518653460 /nfs/dbraw/zinc/65/34/60/518653460.db2.gz HQAMWFUIQILELM-HXUWFJFHSA-N 0 0 494.020 5.337 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccccc1 ZINC000016040088 518663548 /nfs/dbraw/zinc/66/35/48/518663548.db2.gz NLWIDYSIBNZSQY-OMUKXZKBSA-N 0 0 464.602 6.521 50 30 JKEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1COC(=O)c1ccc(C)cc1 ZINC000008837120 518665402 /nfs/dbraw/zinc/66/54/02/518665402.db2.gz PIGONDGFOLZMGF-XKBDTSMFSA-N 0 0 478.629 6.830 50 30 biogenic JKEARN C=CCCC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OC[C@@H]2CCCCO2)C1 ZINC000011881819 518694470 /nfs/dbraw/zinc/69/44/70/518694470.db2.gz QCPYEWQKIHTNGB-QHCPKHFHSA-N 0 0 455.982 5.642 50 30 JKEARN C=CCC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303648 518722897 /nfs/dbraw/zinc/72/28/97/518722897.db2.gz WKWIGUMQFWLRFW-QHCPKHFHSA-N 0 0 470.013 5.402 50 30 JKEARN 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C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009311881 519060005 /nfs/dbraw/zinc/06/00/05/519060005.db2.gz SUVYPAIOLOSCEU-UZTOHYMASA-N 0 0 481.548 5.353 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009447314 519061899 /nfs/dbraw/zinc/06/18/99/519061899.db2.gz XHOYPPZWMXWCEI-QFIPXVFZSA-N 0 0 462.889 5.366 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009413341 519062532 /nfs/dbraw/zinc/06/25/32/519062532.db2.gz WZVBFTGZFFDJDE-VWLOTQADSA-N 0 0 466.493 5.484 50 30 JKEARN C=CCOc1ccccc1[C@@H]1Nc2ccc(Br)cc2C(=O)N1c1cccc(OCC)c1 ZINC000002747447 519074506 /nfs/dbraw/zinc/07/45/06/519074506.db2.gz BNTHJVMLGPOOEF-XMMPIXPASA-N 0 0 479.374 6.184 50 30 JKEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(CCCC1=O)N2 ZINC000016346894 519081073 /nfs/dbraw/zinc/08/10/73/519081073.db2.gz DHZIGSQQEIXIPZ-QFIPXVFZSA-N 0 0 471.582 5.192 50 30 JKEARN 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C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1occc1C ZINC000002657120 519211997 /nfs/dbraw/zinc/21/19/97/519211997.db2.gz CQUWYZQMGADIAG-UHFFFAOYSA-N 0 0 457.770 5.724 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cc2cccc(OC)c2o1 ZINC000009305658 519212100 /nfs/dbraw/zinc/21/21/00/519212100.db2.gz BPKRFQDJAWSMOJ-UHFFFAOYSA-N 0 0 484.965 5.279 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002450914 519212541 /nfs/dbraw/zinc/21/25/41/519212541.db2.gz SNIGGZDYPKPZQK-UHFFFAOYSA-N 0 0 455.027 6.121 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccc(F)cc1 ZINC000001058144 519213619 /nfs/dbraw/zinc/21/36/19/519213619.db2.gz CBWSNVWSUFDDFJ-UHFFFAOYSA-N 0 0 461.360 5.072 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cc2ccccc2o1 ZINC000015018920 519213703 /nfs/dbraw/zinc/21/37/03/519213703.db2.gz GDBXRSYVXUIYLH-UHFFFAOYSA-N 0 0 487.354 5.510 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000003338238 519213809 /nfs/dbraw/zinc/21/38/09/519213809.db2.gz PTOVWSCXOQZYQT-UHFFFAOYSA-N 0 0 476.558 5.053 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000015224383 519214297 /nfs/dbraw/zinc/21/42/97/519214297.db2.gz DVQJASUAUYWYDG-UHFFFAOYSA-N 0 0 493.654 6.241 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009308159 519216129 /nfs/dbraw/zinc/21/61/29/519216129.db2.gz QKOYGRPSDMUZQK-UHFFFAOYSA-N 0 0 475.445 6.466 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)nnc1-c1ccccc1OC ZINC000009950155 519217440 /nfs/dbraw/zinc/21/74/40/519217440.db2.gz COZZAOLFLXHTBZ-UHFFFAOYSA-N 0 0 477.634 5.251 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1ccc(F)cc1 ZINC000010229739 519217479 /nfs/dbraw/zinc/21/74/79/519217479.db2.gz LCMFJGZIDHWQDL-UHFFFAOYSA-N 0 0 470.879 5.673 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1ccccc1OC ZINC000009727418 519220091 /nfs/dbraw/zinc/22/00/91/519220091.db2.gz HFKLWIYGXXBSPJ-UHFFFAOYSA-N 0 0 492.601 5.302 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccc(Br)c1 ZINC000000714501 519220478 /nfs/dbraw/zinc/22/04/78/519220478.db2.gz CSKWABNRKVKVEW-UHFFFAOYSA-N 0 0 497.340 5.643 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1C1CCCCC1 ZINC000009510329 519221142 /nfs/dbraw/zinc/22/11/42/519221142.db2.gz IDTCYTVSRAOJHF-UHFFFAOYSA-N 0 0 486.597 5.018 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1C1CCCCC1 ZINC000009284710 519221327 /nfs/dbraw/zinc/22/13/27/519221327.db2.gz RVOBDQCNOLATKR-UHFFFAOYSA-N 0 0 469.489 5.170 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009480039 519224532 /nfs/dbraw/zinc/22/45/32/519224532.db2.gz VPBCXCAOENJCKB-UHFFFAOYSA-N 0 0 462.663 6.457 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2scc(-c3ccccc3)c2c1=O ZINC000000628546 519225882 /nfs/dbraw/zinc/22/58/82/519225882.db2.gz ZQSQPSYKPOMXKX-UHFFFAOYSA-N 0 0 477.611 5.441 50 30 JKEARN C=CCn1c(SCC(=O)[C@H](C#N)c2ccccc2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000009164951 519229363 /nfs/dbraw/zinc/22/93/63/519229363.db2.gz UCFQPLDIFIWDFB-HXUWFJFHSA-N 0 0 471.607 5.588 50 30 JKEARN C=CCn1c(SCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000035550750 519229537 /nfs/dbraw/zinc/22/95/37/519229537.db2.gz HNRZYVPDICKEMB-ZHALLVOQSA-N 0 0 474.692 5.619 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)nnc1-c1ccncc1 ZINC000003285280 519230751 /nfs/dbraw/zinc/23/07/51/519230751.db2.gz SRFJSIRTEJVDMB-UHFFFAOYSA-N 0 0 495.555 5.510 50 30 JKEARN C=CCn1c(SCCOc2cc(C)ccc2C)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000003303033 519235267 /nfs/dbraw/zinc/23/52/67/519235267.db2.gz NLLVMVZUNPLYKO-UHFFFAOYSA-N 0 0 462.640 6.407 50 30 JKEARN C=CCn1c(SCCCC(=O)Nc2c(C)cc(C)cc2C)nc2sc(C)c(C)c2c1=O ZINC000003452231 519236269 /nfs/dbraw/zinc/23/62/69/519236269.db2.gz BGJNDOAGKUJVPP-UHFFFAOYSA-N 0 0 455.649 5.697 50 30 JKEARN C=CCn1c(SCc2cc(=O)n3nc(CC)sc3n2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009663412 519237028 /nfs/dbraw/zinc/23/70/28/519237028.db2.gz XPGOJZUGWYVKRX-CQSZACIVSA-N 0 0 498.703 5.027 50 30 JKEARN C=CCn1c(SCc2cc(=O)n3nc(CC)sc3n2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009663408 519237203 /nfs/dbraw/zinc/23/72/03/519237203.db2.gz XPGOJZUGWYVKRX-AWEZNQCLSA-N 0 0 498.703 5.027 50 30 JKEARN C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1cccc(Br)c1 ZINC000002358454 519238754 /nfs/dbraw/zinc/23/87/54/519238754.db2.gz KETDRUFWYFROCB-UHFFFAOYSA-N 0 0 465.214 5.948 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025163887 519238810 /nfs/dbraw/zinc/23/88/10/519238810.db2.gz YUPACXLGMMCXGJ-UHFFFAOYSA-N 0 0 492.604 6.425 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)cc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C ZINC000010059045 519240201 /nfs/dbraw/zinc/24/02/01/519240201.db2.gz JFQWQUSCIWWPCN-HXUWFJFHSA-N 0 0 475.445 6.190 50 30 JKEARN C=CCn1c(SCc2ccc(OC)c(Br)c2)nnc1-c1ccccc1OCC ZINC000012412527 519240337 /nfs/dbraw/zinc/24/03/37/519240337.db2.gz INXJCCYPXKEKAF-UHFFFAOYSA-N 0 0 460.397 5.593 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 ZINC000001812137 519240535 /nfs/dbraw/zinc/24/05/35/519240535.db2.gz WCDPURFLRWKEJQ-KRWDZBQOSA-N 0 0 481.470 6.340 50 30 JKEARN C=CCn1c(SCc2ccc(F)cc2Cl)nnc1[C@H](C)Oc1ccc(Br)cc1 ZINC000020551487 519240671 /nfs/dbraw/zinc/24/06/71/519240671.db2.gz LCBMZHYRLRPAIN-ZDUSSCGKSA-N 0 0 482.806 6.451 50 30 JKEARN C=CCn1c(SCc2cccc3ccccc32)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025165853 519243506 /nfs/dbraw/zinc/24/35/06/519243506.db2.gz WYZQMINJMXCVOB-UHFFFAOYSA-N 0 0 484.628 7.792 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1cc(Cl)ccc1OC ZINC000020419169 519244896 /nfs/dbraw/zinc/24/48/96/519244896.db2.gz VAJVELZEFGGFIT-UHFFFAOYSA-N 0 0 469.035 6.517 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1-c1ccccc1 ZINC000009334269 519245016 /nfs/dbraw/zinc/24/50/16/519245016.db2.gz QLQMWSVMIIJZNW-UHFFFAOYSA-N 0 0 450.589 5.564 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2ccccc2c1=O ZINC000009704127 519245760 /nfs/dbraw/zinc/24/57/60/519245760.db2.gz SEDBVATZPDWSMZ-UHFFFAOYSA-N 0 0 451.573 5.016 50 30 JKEARN C=CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000011019763 519248009 /nfs/dbraw/zinc/24/80/09/519248009.db2.gz BTMOTLLPOJYANJ-ZDUSSCGKSA-N 0 0 485.034 5.765 50 30 JKEARN C=CCn1c(SCc2nc(=O)c3c4c(sc3[nH]2)C[C@@H](C)CC4)nc2scc(C3CC3)c2c1=O ZINC000003336272 519249110 /nfs/dbraw/zinc/24/91/10/519249110.db2.gz UJYISKDBDDDMOJ-LBPRGKRZSA-N 0 0 496.683 5.237 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1 ZINC000009730353 519249912 /nfs/dbraw/zinc/24/99/12/519249912.db2.gz YOPFNTBQHFAIRR-GJZGRUSLSA-N 0 0 461.418 5.796 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nnc1-c1ccncc1 ZINC000003337957 519250174 /nfs/dbraw/zinc/25/01/74/519250174.db2.gz BKHVDSAGYRSXNL-HSZRJFAPSA-N 0 0 469.570 5.201 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)NCCc2cccs2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009700667 519250467 /nfs/dbraw/zinc/25/04/67/519250467.db2.gz ORCJZFWGSZVFBG-KRWDZBQOSA-N 0 0 454.665 5.330 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl ZINC000014241425 519250761 /nfs/dbraw/zinc/25/07/61/519250761.db2.gz IAVNAKJVFYXWPM-HXUWFJFHSA-N 0 0 489.428 5.130 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2cccc(OC)c2o1 ZINC000008884991 519251848 /nfs/dbraw/zinc/25/18/48/519251848.db2.gz NGZSXMWJQDODPJ-AWEZNQCLSA-N 0 0 469.592 5.079 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccc1OC ZINC000009549233 519252019 /nfs/dbraw/zinc/25/20/19/519252019.db2.gz WPAGWERFGYBWCW-IBGZPJMESA-N 0 0 470.598 5.926 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2scc(-c3ccco3)c2c1=O ZINC000008668689 519252188 /nfs/dbraw/zinc/25/21/88/519252188.db2.gz GQGZREKXCSZHKE-HNNXBMFYSA-N 0 0 479.583 5.226 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1 ZINC000009951741 519252199 /nfs/dbraw/zinc/25/21/99/519252199.db2.gz LFCBPPPYCUAZBW-GAJHUEQPSA-N 0 0 472.570 5.249 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC ZINC000009788861 519253045 /nfs/dbraw/zinc/25/30/45/519253045.db2.gz ASIKRUFBCUWTDC-INIZCTEOSA-N 0 0 493.658 5.461 50 30 JKEARN C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl ZINC000009669439 519254652 /nfs/dbraw/zinc/25/46/52/519254652.db2.gz VUAMGSLDAYUPQD-IBGZPJMESA-N 0 0 459.402 5.550 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)nnc1-c1ccccc1OC ZINC000003293070 519254843 /nfs/dbraw/zinc/25/48/43/519254843.db2.gz UQCFCWRDFZFNKN-VWLOTQADSA-N 0 0 484.625 6.229 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1cccc(C)c1 ZINC000002636920 519255357 /nfs/dbraw/zinc/25/53/57/519255357.db2.gz QROLWRPPSONMGM-VWLOTQADSA-N 0 0 468.626 6.528 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000010022406 519256139 /nfs/dbraw/zinc/25/61/39/519256139.db2.gz XMPKQVBKMVQZEW-GOSISDBHSA-N 0 0 451.640 5.252 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1C1CCCCC1 ZINC000009284798 519256464 /nfs/dbraw/zinc/25/64/64/519256464.db2.gz KEWKAFWEKZNUIX-CYBMUJFWSA-N 0 0 483.516 5.558 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000009713463 519257876 /nfs/dbraw/zinc/25/78/76/519257876.db2.gz YAELSJHFFHQUOV-IERDGZPVSA-N 0 0 460.559 5.130 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)nc2ccccc2c1=O ZINC000009666434 519257998 /nfs/dbraw/zinc/25/79/98/519257998.db2.gz PXSLSCWXPOBCNY-CYBMUJFWSA-N 0 0 484.553 5.104 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC ZINC000009788862 519258051 /nfs/dbraw/zinc/25/80/51/519258051.db2.gz ASIKRUFBCUWTDC-MRXNPFEDSA-N 0 0 493.658 5.461 50 30 JKEARN C=CCn1c(S[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(c2c1=O)CCCC3 ZINC000009125486 519259180 /nfs/dbraw/zinc/25/91/80/519259180.db2.gz NRVOTQANIMPIQJ-CYBMUJFWSA-N 0 0 485.034 6.080 50 30 JKEARN CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2[C@H]1c1cccnc1 ZINC000012384911 519367742 /nfs/dbraw/zinc/36/77/42/519367742.db2.gz XLFANSUNKUGQQY-KRWDZBQOSA-N 0 0 458.370 5.684 50 30 JKEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)s1 ZINC000018137400 519476838 /nfs/dbraw/zinc/47/68/38/519476838.db2.gz XGHGLWRKIUQWEN-OAQYLSRUSA-N 0 0 473.436 6.310 50 30 JKEARN CC(C)C(=O)Nc1sc(N=NCc2cccc(Oc3ccccc3)c2)nc1-c1ccccc1 ZINC000016753153 519532388 /nfs/dbraw/zinc/53/23/88/519532388.db2.gz MGIXFDYGKDVONR-WPWMEQJKSA-N 0 0 456.571 6.643 50 30 JKEARN CC(C)CC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc(F)c3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009057607 519583714 /nfs/dbraw/zinc/58/37/14/519583714.db2.gz DQBRIMTWTHAEMZ-RCRUUEGKSA-N 0 0 468.572 6.772 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 ZINC000000671437 519640173 /nfs/dbraw/zinc/64/01/73/519640173.db2.gz YQLJEIWWIBVFLM-MHZLTWQESA-N 0 0 485.540 6.326 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc2c(c1)OCO2 ZINC000009861258 519640193 /nfs/dbraw/zinc/64/01/93/519640193.db2.gz WDPZPEHVPFNKTB-WTYVLRPYSA-N 0 0 452.510 5.336 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1cccc(Cl)c1 ZINC000009428483 519640238 /nfs/dbraw/zinc/64/02/38/519640238.db2.gz BQNPOLCBZCCWGQ-XHCCPWGMSA-N 0 0 477.391 6.914 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000000681797 519640259 /nfs/dbraw/zinc/64/02/59/519640259.db2.gz XAPORIVUGJOOOQ-RBTNQOKQSA-N 0 0 467.525 5.824 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000009108871 519640481 /nfs/dbraw/zinc/64/04/81/519640481.db2.gz CUGZKDNLUVUMLK-MYUZEXMDSA-N 0 0 460.936 6.400 50 30 JKEARN CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000000703360 519675768 /nfs/dbraw/zinc/67/57/68/519675768.db2.gz UZMWQHLQKOTGAG-VWLOTQADSA-N 0 0 474.532 5.424 50 30 JKEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1-c1cccs1 ZINC000096287130 534444969 /nfs/dbraw/zinc/44/49/69/534444969.db2.gz QDODZXSAYGGTIR-UHFFFAOYSA-N 0 0 464.591 5.554 50 30 JKEARN C=CCn1c(SCc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)nnc1-c1ccc(C)cc1 ZINC000096291027 534444995 /nfs/dbraw/zinc/44/49/95/534444995.db2.gz SOOAELDXBLNWCS-UHFFFAOYSA-N 0 0 498.608 5.391 50 30 JKEARN CC(=O)Nc1ccc(/N=C/C2=C(c3cccs3)Oc3ccccc3[C@@H]2c2ccc(C)cc2)cc1 ZINC000000971277 519709099 /nfs/dbraw/zinc/70/90/99/519709099.db2.gz BWVFFDWWPQUMQT-CFRACYSYSA-N 0 0 464.590 7.353 50 30 JKEARN C=CCn1c(SCc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1 ZINC000096290396 534445151 /nfs/dbraw/zinc/44/51/51/534445151.db2.gz PUHVUBZMOJFOTR-UHFFFAOYSA-N 0 0 498.530 5.965 50 30 JKEARN CC(C)C[NH+](Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2)CC(C)C ZINC000020648209 519717652 /nfs/dbraw/zinc/71/76/52/519717652.db2.gz HIRDJUSLLLVNGN-MYKKPKGFSA-N 0 0 498.417 6.631 50 30 JKEARN CC(C)O/C(=N/C(=O)c1ccc(C(F)(F)F)cc1)N(CCc1ccccc1)Cc1ccccc1 ZINC000035817524 519742694 /nfs/dbraw/zinc/74/26/94/519742694.db2.gz HXPIUWRYARFNPT-GKPLWNPISA-N 0 0 468.519 6.372 50 30 JKEARN CC(=O)Oc1ccc(/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)cc1 ZINC000009311168 519758694 /nfs/dbraw/zinc/75/86/94/519758694.db2.gz OZEYCKXXTLCWNO-YDZHTSKRSA-N 0 0 458.299 5.375 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000036020218 519759795 /nfs/dbraw/zinc/75/97/95/519759795.db2.gz CAVKKIXMARFHNL-ZONZVBGPSA-N 0 0 493.950 5.550 50 30 JKEARN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009282184 519762452 /nfs/dbraw/zinc/76/24/52/519762452.db2.gz KNHGXWNYYKTSFO-DEOSSOPVSA-N 0 0 476.960 5.548 50 30 JKEARN CC(C)Oc1ccc2ccccc2c1/C=C1\S/C(=N/c2ccccc2)N(C2CCCCC2)C1=O ZINC000033349151 519782132 /nfs/dbraw/zinc/78/21/32/519782132.db2.gz KUPBZIVOQXAHBX-PBMMBSBSSA-N 0 0 470.638 7.564 50 30 JKEARN CC(C)Sc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000012401664 519788699 /nfs/dbraw/zinc/78/86/99/519788699.db2.gz KRIYWZLXLGVCKL-HNNXBMFYSA-N 0 0 462.040 5.856 50 30 JKEARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000048860862 519803209 /nfs/dbraw/zinc/80/32/09/519803209.db2.gz MLPGAKGZEUFMJF-PKTXEOBVSA-N 0 0 468.510 5.323 50 30 JKEARN CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000048860866 519803296 /nfs/dbraw/zinc/80/32/96/519803296.db2.gz MLPGAKGZEUFMJF-BCAMDDAVSA-N 0 0 468.510 5.323 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 ZINC000002336201 519834304 /nfs/dbraw/zinc/83/43/04/519834304.db2.gz JSHKHDMFNCOALM-KCSSXMTESA-N 0 0 480.616 5.793 50 30 JKEARN CC(C)c1ccc(NC(=NC(=O)c2ccccc2Cl)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943365 519836693 /nfs/dbraw/zinc/83/66/93/519836693.db2.gz KAAZWSHKKHDAGT-UHFFFAOYSA-N 0 0 458.993 6.385 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009243486 519839408 /nfs/dbraw/zinc/83/94/08/519839408.db2.gz AINARQNJEZXNIP-OYHNWAKOSA-N 0 0 460.555 5.373 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000009350765 519839417 /nfs/dbraw/zinc/83/94/17/519839417.db2.gz MELFKUOWWCRIKU-WXTAPIANSA-N 0 0 468.553 5.307 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009177403 519839524 /nfs/dbraw/zinc/83/95/24/519839524.db2.gz WSMBYHKACGRJKT-OAQYLSRUSA-N 0 0 478.570 6.403 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009243485 519839534 /nfs/dbraw/zinc/83/95/34/519839534.db2.gz AINARQNJEZXNIP-IVZQSRNASA-N 0 0 460.555 5.373 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424044 519840092 /nfs/dbraw/zinc/84/00/92/519840092.db2.gz LOTRVKOGJVJPKW-NGOKVRLYSA-N 0 0 481.592 5.954 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312748 519840264 /nfs/dbraw/zinc/84/02/64/519840264.db2.gz WNMGXYKVEGMYJI-PPHZAIPVSA-N 0 0 467.565 5.912 50 30 JKEARN CC(C)c1cccc(C(C)C)c1NC(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000006146362 519841020 /nfs/dbraw/zinc/84/10/20/519841020.db2.gz DYDMEVOODVQXGR-UHFFFAOYSA-N 0 0 455.023 6.834 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000036037466 519894097 /nfs/dbraw/zinc/89/40/97/519894097.db2.gz GMVYUDPNCWMCIV-DQLDELGASA-N 0 0 499.654 5.304 50 30 JKEARN CCCCC1CCC(c2nc(C#N)c(NC[C@H](c3ccccc3Cl)N3CCOCC3)o2)CC1 ZINC000027794202 519921406 /nfs/dbraw/zinc/92/14/06/519921406.db2.gz QBIWSMRYJKHPFD-ZSHKSDETSA-N 0 0 471.045 6.149 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1cccs1 ZINC000008846653 519928451 /nfs/dbraw/zinc/92/84/51/519928451.db2.gz CJNDZWYVXKAJGG-CLYVBNDRSA-N 0 0 460.599 6.822 50 30 JKEARN CCCCCC(=O)N1c2cc(C)ccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000009452770 519928617 /nfs/dbraw/zinc/92/86/17/519928617.db2.gz WXEAZZFEJONOEK-NRUKRWIHSA-N 0 0 496.626 7.615 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000008444424 519928661 /nfs/dbraw/zinc/92/86/61/519928661.db2.gz MLLHNAXTYKLNBH-QXNWPYRLSA-N 0 0 464.609 7.168 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccco1 ZINC000009934324 519928672 /nfs/dbraw/zinc/92/86/72/519928672.db2.gz DIBOZPIMPHUNRQ-PBBNMVCDSA-N 0 0 454.570 6.761 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC ZINC000018161795 519928872 /nfs/dbraw/zinc/92/88/72/519928872.db2.gz DCLDUPKHGXMGDM-MUUNZHRXSA-N 0 0 476.617 6.427 50 30 JKEARN CCCCCC1=C(/C=C/c2ccc(C(=O)OC)cc2)C/C(=C/c2ccc(C(=O)OC)cc2)C1=O ZINC000003353183 519946863 /nfs/dbraw/zinc/94/68/63/519946863.db2.gz HHQWKBOMMCRVSX-WFDLWXBFSA-N 0 0 458.554 6.206 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 ZINC000003639418 519973818 /nfs/dbraw/zinc/97/38/18/519973818.db2.gz NDUAOCKIQJDTAE-HJPURHCSSA-N 0 0 457.617 5.059 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002727296 519973830 /nfs/dbraw/zinc/97/38/30/519973830.db2.gz MPWYBQIMDPLUOD-UZUQRXQVSA-N 0 0 472.006 5.343 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)O[C@H]1CCC[C@@H](C)C1 ZINC000033354755 519994069 /nfs/dbraw/zinc/99/40/69/519994069.db2.gz RVMSJWIPPPVQOW-SXOMAYOGSA-N 0 0 465.763 8.266 50 30 JKEARN CCCCCCCCCCCCCOc1ccc(-c2ccc(SCCCCCCCC)cc2)nc1 ZINC000033353734 520007992 /nfs/dbraw/zinc/00/79/92/520007992.db2.gz UHVZDFQFZXTHGP-UHFFFAOYSA-N 0 0 497.833 10.891 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000033358513 520043258 /nfs/dbraw/zinc/04/32/58/520043258.db2.gz NVEFSQIIGWPOBV-DGPALRBDSA-N 0 0 454.614 7.668 50 30 JKEARN CCCCCCCCOc1ccc(N2C(=O)CS[C@H]2c2ccc(Br)cc2)cc1 ZINC000033358254 520043408 /nfs/dbraw/zinc/04/34/08/520043408.db2.gz FCCFNJKMSXYTOD-QHCPKHFHSA-N 0 0 462.453 6.967 50 30 JKEARN CCCCCCCCOc1ccc(C=C2c3cc(C(C)=O)ccc3-c3ccc(C(C)=O)cc32)cc1 ZINC000002176560 520043655 /nfs/dbraw/zinc/04/36/55/520043655.db2.gz KDEXCHAFIUSNPG-UHFFFAOYSA-N 0 0 466.621 8.400 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000033358512 520044573 /nfs/dbraw/zinc/04/45/73/520044573.db2.gz NVEFSQIIGWPOBV-MFMCTBQISA-N 0 0 454.614 7.668 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C/c4cccc([N+](=O)[O-])c4)C(=O)O3)cc2)cc1 ZINC000003108207 520049014 /nfs/dbraw/zinc/04/90/14/520049014.db2.gz IPKIJVCGLNWPJL-SGWCAAJKSA-N 0 0 482.580 7.509 50 30 JKEARN CCCCCCCCn1c(N)c(S(=O)(=O)c2cc(C)ccc2C)c2nc3ccccc3nc21 ZINC000002439838 520049956 /nfs/dbraw/zinc/04/99/56/520049956.db2.gz MXUJYUVFGKXZSY-UHFFFAOYSA-N 0 0 464.635 5.977 50 30 JKEARN CCCCCCCCn1c2nc3ccccc3nc2c2c1nc(C)n(Cc1ccc(C)cc1)c2=O ZINC000002246142 520051554 /nfs/dbraw/zinc/05/15/54/520051554.db2.gz VDNCFIOJBWHVGM-UHFFFAOYSA-N 0 0 467.617 6.320 50 30 JKEARN CCCCCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)SC1=S ZINC000002672509 520051760 /nfs/dbraw/zinc/05/17/60/520051760.db2.gz BOXFFCHPHCLAGJ-DQRAZIAOSA-N 0 0 485.074 6.429 50 30 JKEARN CCCCCCCNC(=O)c1cccc(N2C(=O)N3CCc4c5ccccc5[nH]c4[C@@]3(C)C2=O)c1 ZINC000070687281 520055906 /nfs/dbraw/zinc/05/59/06/520055906.db2.gz IDQYKQGWGRJXIJ-NDEPHWFRSA-N 0 0 472.589 5.108 50 30 biogenic JKEARN CCCCCCCOC(=O)CCCCCN1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000008448989 520059939 /nfs/dbraw/zinc/05/99/39/520059939.db2.gz QWGBJNTVEOUXDO-UHFFFAOYSA-N 0 0 497.246 6.970 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002366161 520061782 /nfs/dbraw/zinc/06/17/82/520061782.db2.gz ZFYUHIJSVIQRTM-UHFFFAOYSA-N 0 0 466.969 5.945 50 30 JKEARN CCCCCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000002027578 520062515 /nfs/dbraw/zinc/06/25/15/520062515.db2.gz KPGPULODZKTUJM-HCXPYDJZSA-N 0 0 493.603 6.210 50 30 JKEARN CCCCCCCOc1ccc(-c2noc(-c3ccc(C4CCC(CCCCC)CC4)cc3)n2)cc1 ZINC000033354247 520062522 /nfs/dbraw/zinc/06/25/22/520062522.db2.gz YAXRCLAUDDKJFK-UHFFFAOYSA-N 0 0 488.716 9.607 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(OC)cc1)CCCC3 ZINC000001829216 520065637 /nfs/dbraw/zinc/06/56/37/520065637.db2.gz PWZAHOVWKQWVIJ-UHFFFAOYSA-N 0 0 482.675 6.045 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c([N+](=O)[O-])c2)c1=O ZINC000001897017 520072535 /nfs/dbraw/zinc/07/25/35/520072535.db2.gz OSFGSHMIBSLJSS-UHFFFAOYSA-N 0 0 490.951 5.816 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2/NC(=O)C(Cc3c(Cl)cccc3Cl)S2)cc1 ZINC000012042404 520103836 /nfs/dbraw/zinc/10/38/36/520103836.db2.gz VCTNAOGFYATQEW-YYHBXHNPSA-N 0 0 478.445 6.117 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000009076274 520105266 /nfs/dbraw/zinc/10/52/66/520105266.db2.gz FIDVSCXGERRITE-WNMDNWPKSA-N 0 0 483.634 5.635 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F ZINC000002771945 520206510 /nfs/dbraw/zinc/20/65/10/520206510.db2.gz JYAOIVVCGRSAFZ-HFJWLAOPSA-N 0 0 479.548 5.158 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002771888 520206646 /nfs/dbraw/zinc/20/66/46/520206646.db2.gz VMBBLJRKDHJQOB-SIBVEZHUSA-N 0 0 496.003 5.672 50 30 JKEARN CC/N=C1\S/C(=C/c2cc(C)n(-c3ccc(I)c(C)c3)c2C)C(=O)N1CC ZINC000009311815 520207250 /nfs/dbraw/zinc/20/72/50/520207250.db2.gz JQHPLQPFRQYHDA-CRUFNBOHSA-N 0 0 493.414 5.319 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC(C)C ZINC000002757602 520208123 /nfs/dbraw/zinc/20/81/23/520208123.db2.gz ZHJORMNPSIMQCL-PIKZIKFNSA-N 0 0 489.612 5.797 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002923404 520208973 /nfs/dbraw/zinc/20/89/73/520208973.db2.gz SWJNYDHVUFEQOL-IDISGSTGSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002923409 520209191 /nfs/dbraw/zinc/20/91/91/520209191.db2.gz SWJNYDHVUFEQOL-KDYSTLNUSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OCCC)cc1 ZINC000009553497 520209268 /nfs/dbraw/zinc/20/92/68/520209268.db2.gz YFCOMOLRICEVBB-JIPXPUAJSA-N 0 0 494.031 6.444 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000002775309 520209360 /nfs/dbraw/zinc/20/93/60/520209360.db2.gz VPDZIEPLPHDLPN-IBVKSMDESA-N 0 0 479.020 5.721 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002758789 520209533 /nfs/dbraw/zinc/20/95/33/520209533.db2.gz WLMYQHLJEJRMEJ-MZNJEOGPSA-N 0 0 467.587 5.080 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000002990552 520228755 /nfs/dbraw/zinc/22/87/55/520228755.db2.gz KLKRTTAVWAPILA-NRFANRHFSA-N 0 0 450.406 6.331 50 30 JKEARN CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/C2CCCCC2)[C@@H]1N1CCSCC1 ZINC000015861719 520246164 /nfs/dbraw/zinc/24/61/64/520246164.db2.gz 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CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)CCC1CCCCC1)(C(F)(F)F)C(=O)N2CC1CCCCC1 ZINC000009192489 520289729 /nfs/dbraw/zinc/28/97/29/520289729.db2.gz PYMBDUKUXWAWLN-AREMUKBSSA-N 0 0 496.614 5.830 50 30 JKEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1F ZINC000016737419 520317927 /nfs/dbraw/zinc/31/79/27/520317927.db2.gz BLDGEJCHSBQJAZ-QQXSKIMKSA-N 0 0 498.510 5.870 50 30 JKEARN CCCOc1ccc(C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1 ZINC000033457335 520325456 /nfs/dbraw/zinc/32/54/56/520325456.db2.gz TYQDLWXHSVANTC-RCCKNPSSSA-N 0 0 473.525 6.066 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009994371 520330886 /nfs/dbraw/zinc/33/08/86/520330886.db2.gz CKGFUABTEJPZMX-HHHXNRCGSA-N 0 0 498.623 6.255 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009462685 520331233 /nfs/dbraw/zinc/33/12/33/520331233.db2.gz WMVQWPAEMHDRRN-XMMPIXPASA-N 0 0 460.530 5.678 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000009993927 520331513 /nfs/dbraw/zinc/33/15/13/520331513.db2.gz GFFXRZZDWSSVON-AREMUKBSSA-N 0 0 485.584 5.023 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000009994373 520331753 /nfs/dbraw/zinc/33/17/53/520331753.db2.gz CKGFUABTEJPZMX-MHZLTWQESA-N 0 0 498.623 6.255 50 30 JKEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2OCC)cc1 ZINC000004231456 520336996 /nfs/dbraw/zinc/33/69/96/520336996.db2.gz QARFEBLWZILPTJ-MTDXEUNCSA-N 0 0 491.613 5.722 50 30 JKEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2OCC)cc1 ZINC000004302806 520338115 /nfs/dbraw/zinc/33/81/15/520338115.db2.gz FOKIZSORVGEGFT-OGLMXYFKSA-N 0 0 495.576 5.553 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006162448 520419175 /nfs/dbraw/zinc/41/91/75/520419175.db2.gz TWDZBXHPJBGLPK-AREMUKBSSA-N 0 0 458.602 6.027 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312790 520420939 /nfs/dbraw/zinc/42/09/39/520420939.db2.gz HWNIBFMJWYNWSE-UZTOHYMASA-N 0 0 483.564 5.577 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424093 520422454 /nfs/dbraw/zinc/42/24/54/520422454.db2.gz QDESVDZVXYRWMP-HHHXNRCGSA-N 0 0 499.563 5.068 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1 ZINC000009805249 520424858 /nfs/dbraw/zinc/42/48/58/520424858.db2.gz CTIFPUJIPYLEFK-PBBNMVCDSA-N 0 0 454.570 6.464 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000009113368 520431477 /nfs/dbraw/zinc/43/14/77/520431477.db2.gz NHUCYTQLMRBXEA-FNZWTVRRSA-N 0 0 461.558 5.019 50 30 JKEARN CCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1OC ZINC000006078105 520431642 /nfs/dbraw/zinc/43/16/42/520431642.db2.gz YPLKHICLZYONRQ-MHZLTWQESA-N 0 0 462.590 6.037 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312791 520431816 /nfs/dbraw/zinc/43/18/16/520431816.db2.gz HWNIBFMJWYNWSE-PPHZAIPVSA-N 0 0 483.564 5.577 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000006162474 520432431 /nfs/dbraw/zinc/43/24/31/520432431.db2.gz NUZNJUOUJOCUIS-SANMLTNESA-N 0 0 460.574 5.399 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009046843 520470096 /nfs/dbraw/zinc/47/00/96/520470096.db2.gz QAOQIUUZUVGULY-QHCPKHFHSA-N 0 0 462.933 5.302 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009456359 520471401 /nfs/dbraw/zinc/47/14/01/520471401.db2.gz KTBDQFSDDMRQEZ-MHZLTWQESA-N 0 0 499.563 5.068 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162529 520487121 /nfs/dbraw/zinc/48/71/21/520487121.db2.gz UELAMTFGTHSVQT-MHZLTWQESA-N 0 0 489.612 5.702 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC2CCCCC2)c(OC)c1 ZINC000001441280 520497136 /nfs/dbraw/zinc/49/71/36/520497136.db2.gz FBIJWAOGGQEIPA-VWLOTQADSA-N 0 0 467.606 5.574 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019770888 520497663 /nfs/dbraw/zinc/49/76/63/520497663.db2.gz DDVRRJZOCQWIET-BVZFJXPGSA-N 0 0 481.976 5.282 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000020235522 520497784 /nfs/dbraw/zinc/49/77/84/520497784.db2.gz PZNRPQPRYKVIOC-BXKMTCNYSA-N 0 0 485.502 5.639 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(SC)cc1 ZINC000020482312 520498285 /nfs/dbraw/zinc/49/82/85/520498285.db2.gz VTGSFKQTYOLWEN-BXKMTCNYSA-N 0 0 468.018 5.987 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000019770821 520498309 /nfs/dbraw/zinc/49/83/09/520498309.db2.gz YRQUDJOZVPHPBP-QMHKHESXSA-N 0 0 456.369 5.918 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(CC)sc1SCC ZINC000009982649 520498488 /nfs/dbraw/zinc/49/84/88/520498488.db2.gz DTPOVUMPZQHSJW-MHECFPHRSA-N 0 0 481.683 6.347 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(SC)cc1 ZINC000020482315 520498668 /nfs/dbraw/zinc/49/86/68/520498668.db2.gz VTGSFKQTYOLWEN-XDHUDOTRSA-N 0 0 468.018 5.987 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000000688795 520498712 /nfs/dbraw/zinc/49/87/12/520498712.db2.gz BONHSRWRNXSOJN-CLOONOSVSA-N 0 0 464.993 5.331 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(C)sc1SC ZINC000001142712 520499750 /nfs/dbraw/zinc/49/97/50/520499750.db2.gz XRYKDIWCFLHMDO-VGSWGCGISA-N 0 0 453.629 5.703 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000009089167 520504523 /nfs/dbraw/zinc/50/45/23/520504523.db2.gz LGSPYSLIWCPQOR-RUZDIDTESA-N 0 0 451.522 5.397 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 ZINC000001022901 520530372 /nfs/dbraw/zinc/53/03/72/520530372.db2.gz XBIAHJGVHKBAMH-HXUWFJFHSA-N 0 0 456.464 5.050 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000008438466 520533530 /nfs/dbraw/zinc/53/35/30/520533530.db2.gz FNYOEMKKUGCUFZ-XYGWBWBKSA-N 0 0 496.588 5.989 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)SC(=Cc2cccc(Br)c2)C1=O ZINC000008983705 520533636 /nfs/dbraw/zinc/53/36/36/520533636.db2.gz VYFYQCZAUDHPFI-SXGWCWSVSA-N 0 0 499.213 6.300 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccccc2C#N)C1=O ZINC000008438467 520533709 /nfs/dbraw/zinc/53/37/09/520533709.db2.gz WGXABTYSVYHHNP-XYGWBWBKSA-N 0 0 496.588 5.989 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000009554034 520534245 /nfs/dbraw/zinc/53/42/45/520534245.db2.gz YTWYDHDXMJSUSQ-ZDLGFXPLSA-N 0 0 480.369 5.641 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc3c(c2)c2ccccc2n3CC)C1=O 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CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000009969593 520881960 /nfs/dbraw/zinc/88/19/60/520881960.db2.gz NXAMLSYOQJPXDS-XMMPIXPASA-N 0 0 479.960 6.234 50 30 JKEARN CCN(CC)c1ccc(C=[NH+][N-]c2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)cc1 ZINC000020423877 520882974 /nfs/dbraw/zinc/88/29/74/520882974.db2.gz UZHWHSQJNDIEFI-MTDXEUNCSA-N 0 0 461.034 7.423 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009507907 520883409 /nfs/dbraw/zinc/88/34/09/520883409.db2.gz BKNLIHQWHKFAGW-RUZDIDTESA-N 0 0 498.604 6.349 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000009506903 520883855 /nfs/dbraw/zinc/88/38/55/520883855.db2.gz GAIVEANIWYQEDR-XMMPIXPASA-N 0 0 484.577 6.040 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2)cc1 ZINC000009275478 520884721 /nfs/dbraw/zinc/88/47/21/520884721.db2.gz UGTWESMJLFKQCE-DEOSSOPVSA-N 0 0 484.577 6.095 50 30 JKEARN CCN(CC)c1ccc(/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000002181639 520885295 /nfs/dbraw/zinc/88/52/95/520885295.db2.gz WZOKLCVYPFCIFK-OGLMXYFKSA-N 0 0 463.002 7.371 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312511 520894129 /nfs/dbraw/zinc/89/41/29/520894129.db2.gz ORCACIHSOQZJSY-WTYVLRPYSA-N 0 0 497.591 5.967 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009464624 520894594 /nfs/dbraw/zinc/89/45/94/520894594.db2.gz WQIZVCHJIDPPEY-HHHXNRCGSA-N 0 0 499.563 5.415 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000016734164 520894859 /nfs/dbraw/zinc/89/48/59/520894859.db2.gz PREJAPNFMPUIEN-FYYLOGMGSA-N 0 0 469.965 5.276 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016731169 520896447 /nfs/dbraw/zinc/89/64/47/520896447.db2.gz UQOTXSMSLBTWHE-VWLOTQADSA-N 0 0 490.531 5.187 50 30 JKEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000009424398 520896470 /nfs/dbraw/zinc/89/64/70/520896470.db2.gz GDRXNQNKFYBKME-MQBMHJJESA-N 0 0 460.397 5.092 50 30 JKEARN CCC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000009359029 520896511 /nfs/dbraw/zinc/89/65/11/520896511.db2.gz WZMLRHOGDCCBTN-USZBFOJCSA-N 0 0 474.424 5.400 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009291610 520896997 /nfs/dbraw/zinc/89/69/97/520896997.db2.gz QJNCPMDPLVGTLB-VWLOTQADSA-N 0 0 490.556 5.734 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009313142 520897230 /nfs/dbraw/zinc/89/72/30/520897230.db2.gz ORCACIHSOQZJSY-NGOKVRLYSA-N 0 0 497.591 5.967 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009358792 520908605 /nfs/dbraw/zinc/90/86/05/520908605.db2.gz AQXIHTCOALPYMR-XHCCPWGMSA-N 0 0 498.579 5.362 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162095 520916866 /nfs/dbraw/zinc/91/68/66/520916866.db2.gz ZQGXUMTUZJSQQK-HHHXNRCGSA-N 0 0 472.629 6.417 50 30 JKEARN CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(C)cc1)C2 ZINC000009805273 520917019 /nfs/dbraw/zinc/91/70/19/520917019.db2.gz CHUUUARDBSYSGD-RCRUUEGKSA-N 0 0 452.598 7.153 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162079 520918185 /nfs/dbraw/zinc/91/81/85/520918185.db2.gz VIAGEXZZAYFEIS-SANMLTNESA-N 0 0 465.634 6.345 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)NC2CCCCC2)cc1 ZINC000002544458 520920751 /nfs/dbraw/zinc/92/07/51/520920751.db2.gz CUDAOVXNIPUNHH-MTDXEUNCSA-N 0 0 475.614 5.588 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009861163 520922041 /nfs/dbraw/zinc/92/20/41/520922041.db2.gz RNCSIAMTZGBNPL-AREMUKBSSA-N 0 0 472.633 5.479 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004043938 520922063 /nfs/dbraw/zinc/92/20/63/520922063.db2.gz YRSVJHUGLSDJSY-AREMUKBSSA-N 0 0 464.650 6.013 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000009781093 520922258 /nfs/dbraw/zinc/92/22/58/520922258.db2.gz YXNAETYQXMWOCR-XMMPIXPASA-N 0 0 459.619 5.439 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000004044060 520922262 /nfs/dbraw/zinc/92/22/62/520922262.db2.gz GMZNPKUHFWFKNY-QDPGVEIFSA-N 0 0 472.629 5.846 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013560 520922476 /nfs/dbraw/zinc/92/24/76/520922476.db2.gz ZSWCLAPVUUQALR-AREMUKBSSA-N 0 0 475.608 5.915 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000016285861 520923153 /nfs/dbraw/zinc/92/31/53/520923153.db2.gz ZIQFCJXGQZSXPW-UUOWRZLLSA-N 0 0 450.604 5.129 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 ZINC000009805254 520924135 /nfs/dbraw/zinc/92/41/35/520924135.db2.gz AVJRABXGGVIUID-SMSORMJASA-N 0 0 467.613 6.521 50 30 JKEARN CCCCSc1nc2n(n1)[C@H](c1ccc(OCC)c(OC)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850757 520979204 /nfs/dbraw/zinc/97/92/04/520979204.db2.gz XUQUFHNMZMWCPX-OAQYLSRUSA-N 0 0 456.612 5.236 50 30 JKEARN CCOc1ccc(CSc2nc3c(cc2C#N)CCCCC3)cc1-n1nc2ccccc2n1 ZINC000012412255 521012638 /nfs/dbraw/zinc/01/26/38/521012638.db2.gz ZSHYZDKLQCGWOG-UHFFFAOYSA-N 0 0 455.587 5.647 50 30 JKEARN CCCC[C@@H](CC)COCCCNC(=O)c1ccc(NN=C2C(=O)Nc3c2ccc(Cl)c3C)cc1 ZINC000022663996 521034977 /nfs/dbraw/zinc/03/49/77/521034977.db2.gz RJTIOAHVEYISRG-LJQANCHMSA-N 0 0 499.055 5.770 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009374883 521035336 /nfs/dbraw/zinc/03/53/36/521035336.db2.gz YOVMLPUABRNABP-FLQJWANXSA-N 0 0 459.929 5.921 50 30 JKEARN CCOc1ccc(N2C=C(C(=O)c3ccc(CC)cc3)S(=O)(=O)c3cc(F)ccc32)cc1 ZINC000032950862 521041673 /nfs/dbraw/zinc/04/16/73/521041673.db2.gz YARKHMMITYWYGU-UHFFFAOYSA-N 0 0 451.519 5.437 50 30 JKEARN CCC(N=Nc1nc2ccccc2n1Cc1ccccc1)N=Nc1ccc(Br)cc1 ZINC000004044293 521057781 /nfs/dbraw/zinc/05/77/81/521057781.db2.gz KJZHLCPJLTYMCG-VXAWDXFISA-N 0 0 461.367 6.766 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccc(F)cc1 ZINC000012413044 521089222 /nfs/dbraw/zinc/08/92/22/521089222.db2.gz IRAIJXTYUVMPEQ-UZINWLIJSA-N 0 0 489.568 5.598 50 30 JKEARN CCOc1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 ZINC000009907646 521112890 /nfs/dbraw/zinc/11/28/90/521112890.db2.gz NEAZNWMHAPGZGI-DCMOEJRUSA-N 0 0 466.672 7.362 50 30 JKEARN CCCC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2C)C1=O ZINC000009380328 521119016 /nfs/dbraw/zinc/11/90/16/521119016.db2.gz UERXLIRAJGJPEI-NNLCKWJRSA-N 0 0 488.451 5.790 50 30 JKEARN CCC[C@H](NC(=O)C(=O)Nc1ccc(F)cc1C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000089949749 521121928 /nfs/dbraw/zinc/12/19/28/521121928.db2.gz WCAPHQXKGZUULY-HNNXBMFYSA-N 0 0 450.354 5.459 50 30 JKEARN CCCC[C@H](CC)C(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000014671524 521154531 /nfs/dbraw/zinc/15/45/31/521154531.db2.gz VJZPAFNJKTYJJF-SFHVURJKSA-N 0 0 469.033 5.571 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000009129742 521167319 /nfs/dbraw/zinc/16/73/19/521167319.db2.gz GARSVYKHKMABKW-DEOSSOPVSA-N 0 0 464.562 5.265 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)cc(Cl)c1OC ZINC000000670455 521167360 /nfs/dbraw/zinc/16/73/60/521167360.db2.gz WLXAZQLLFGAHQF-HSZRJFAPSA-N 0 0 473.400 6.555 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc(Cl)c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000009302040 521168528 /nfs/dbraw/zinc/16/85/28/521168528.db2.gz LXWUTJPNYQRFIK-ONOMSOESSA-N 0 0 471.000 6.959 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000674188 521168724 /nfs/dbraw/zinc/16/87/24/521168724.db2.gz YTCJNVGEBCRONS-QLXKLKPCSA-N 0 0 457.486 5.498 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc(Cl)c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000009302037 521168836 /nfs/dbraw/zinc/16/88/36/521168836.db2.gz LXWUTJPNYQRFIK-LGGPFLRQSA-N 0 0 471.000 6.959 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc2c(c1)OCO2 ZINC000009861262 521168871 /nfs/dbraw/zinc/16/88/71/521168871.db2.gz JJCCOJTXKDVGQL-AFJIDDCJSA-N 0 0 466.537 5.726 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000008986535 521168957 /nfs/dbraw/zinc/16/89/57/521168957.db2.gz LDHPDNDMFBVXGY-KWMCUTETSA-N 0 0 491.418 7.304 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000008986534 521169112 /nfs/dbraw/zinc/16/91/12/521169112.db2.gz LDHPDNDMFBVXGY-WRHNGFHOSA-N 0 0 491.418 7.304 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(N(C)C)cc1 ZINC000009008810 521169367 /nfs/dbraw/zinc/16/93/67/521169367.db2.gz KHIYDTVPGDTEBQ-SMSORMJASA-N 0 0 465.597 6.063 50 30 JKEARN CCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)cc1 ZINC000013944065 521200649 /nfs/dbraw/zinc/20/06/49/521200649.db2.gz ABMJKSWWGOAEBT-NRFANRHFSA-N 0 0 466.368 6.558 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009008574 521235516 /nfs/dbraw/zinc/23/55/16/521235516.db2.gz NLGBGUMHFMLOIQ-XMMPIXPASA-N 0 0 484.577 6.095 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009282343 521237788 /nfs/dbraw/zinc/23/77/88/521237788.db2.gz VDFRNHZRLXFZOW-RUZDIDTESA-N 0 0 472.541 5.046 50 30 JKEARN CCOc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC ZINC000009731837 521241221 /nfs/dbraw/zinc/24/12/21/521241221.db2.gz SHBSARRWBNQCNP-HSZRJFAPSA-N 0 0 478.980 5.664 50 30 JKEARN CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(Cl)cc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000009761137 521248901 /nfs/dbraw/zinc/24/89/01/521248901.db2.gz HFFBDLBSFOQJKW-FCEKVYKBSA-N 0 0 493.994 6.331 50 30 JKEARN CCC[C@H]1S/C(=N\N=C\c2cccc3ccccc23)N(Cc2cccc3ccccc32)C1=O ZINC000009272474 521256025 /nfs/dbraw/zinc/25/60/25/521256025.db2.gz HSTLQZJQLSPVRF-AWDKXRKOSA-N 0 0 451.595 6.627 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OCC ZINC000013568481 521265374 /nfs/dbraw/zinc/26/53/74/521265374.db2.gz XZXWYMFVVPVCCL-VWLOTQADSA-N 0 0 453.579 5.328 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013711 521265539 /nfs/dbraw/zinc/26/55/39/521265539.db2.gz MKXDHZVCUUNPHH-ZTOMLWHTSA-N 0 0 496.582 6.225 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)cc1 ZINC000036611853 521266220 /nfs/dbraw/zinc/26/62/20/521266220.db2.gz OCICQYJUXQDFSX-HNNXBMFYSA-N 0 0 454.861 5.106 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009374200 521267025 /nfs/dbraw/zinc/26/70/25/521267025.db2.gz GXRAPAYCOIWALB-CLYVBNDRSA-N 0 0 499.563 5.196 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009334529 521267439 /nfs/dbraw/zinc/26/74/39/521267439.db2.gz CKLSGKCDRNJTOA-QHCPKHFHSA-N 0 0 488.540 5.925 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2c(F)cccc2Cl)cc1OC ZINC000008846796 521268884 /nfs/dbraw/zinc/26/88/84/521268884.db2.gz LAZJQOHRNIEPBE-JYRCXFKTSA-N 0 0 492.978 6.866 50 30 JKEARN CCOc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccc(OC)cc4)nn32)cc1OC ZINC000009731764 521269218 /nfs/dbraw/zinc/26/92/18/521269218.db2.gz RRIXCAWTHZAGFK-DEOSSOPVSA-N 0 0 474.561 5.019 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2[N+](=O)[O-])cc1OC ZINC000001123137 521269352 /nfs/dbraw/zinc/26/93/52/521269352.db2.gz MVTSUPSOFALPJQ-WRHNGFHOSA-N 0 0 485.540 5.982 50 30 JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O)c1ccccc1 ZINC000008917730 521272883 /nfs/dbraw/zinc/27/28/83/521272883.db2.gz QZKJUDBRCNUEBN-IBYCJETLSA-N 0 0 460.482 5.003 50 30 biogenic JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O)c1ccccc1 ZINC000011869168 521273045 /nfs/dbraw/zinc/27/30/45/521273045.db2.gz VHCOIJNRKXHLBM-LMSRTUJASA-N 0 0 460.482 5.003 50 30 biogenic JKEARN CCCCc1ccc(NC(=NS(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000012354876 521274810 /nfs/dbraw/zinc/27/48/10/521274810.db2.gz VSFBQQVKGPXBJP-UHFFFAOYSA-N 0 0 451.596 5.013 50 30 JKEARN CCOc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)OCO4)cc1 ZINC000018199964 521274895 /nfs/dbraw/zinc/27/48/95/521274895.db2.gz QYGDIPGMRYWMJY-SLQAJWMNSA-N 0 0 499.563 5.789 50 30 JKEARN CCOc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)OCO4)cc1 ZINC000018199961 521275982 /nfs/dbraw/zinc/27/59/82/521275982.db2.gz QYGDIPGMRYWMJY-XBBWARJSSA-N 0 0 499.563 5.789 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000009339625 521298896 /nfs/dbraw/zinc/29/88/96/521298896.db2.gz DNGIZLYUWQXTPM-QHCPKHFHSA-N 0 0 470.550 5.786 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009068444 521299928 /nfs/dbraw/zinc/29/99/28/521299928.db2.gz BGIWQXGEKSSSSS-QHCPKHFHSA-N 0 0 488.540 5.925 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000009271146 521300037 /nfs/dbraw/zinc/30/00/37/521300037.db2.gz ZHOYOLQPWSMHLD-QHCPKHFHSA-N 0 0 486.549 5.487 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009068440 521300838 /nfs/dbraw/zinc/30/08/38/521300838.db2.gz BGIWQXGEKSSSSS-HSZRJFAPSA-N 0 0 488.540 5.925 50 30 JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3c(F)cccc3Cl)C4=O)c2c1 ZINC000011868917 521310499 /nfs/dbraw/zinc/31/04/99/521310499.db2.gz MWQYNAOQCJDKDO-CFRMEGHHSA-N 0 0 492.886 6.768 50 30 JKEARN CCCCc1nc2c(sc3nc(C)cc(COC)c32)c(=O)n1/N=C/c1ccc(OCC)cc1 ZINC000012410987 521311722 /nfs/dbraw/zinc/31/17/22/521311722.db2.gz XARNCWZLAUSEDA-VULFUBBASA-N 0 0 464.591 5.085 50 30 JKEARN CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000020461805 521335477 /nfs/dbraw/zinc/33/54/77/521335477.db2.gz HKKHHRZAAXXVEB-UHFFFAOYSA-N 0 0 458.009 5.596 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NCc4cc(OC)c(OC)cc4OC)c3c2C1 ZINC000009329771 521364310 /nfs/dbraw/zinc/36/43/10/521364310.db2.gz AFPXWUJXIWSGJA-UVHCEKQDSA-N 0 0 468.623 5.704 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NCc4ccc(Br)cc4)c3c2C1 ZINC000009462445 521364667 /nfs/dbraw/zinc/36/46/67/521364667.db2.gz UABRSSBCIFQUEZ-ZXGJNYTGSA-N 0 0 457.441 6.441 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NCc4cccc(Br)c4)c3c2C1 ZINC000033097075 521366272 /nfs/dbraw/zinc/36/62/72/521366272.db2.gz TYPYRPNVTQBBDX-AQDQEMTMSA-N 0 0 457.441 6.441 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NCc4ccc(Br)cc4)c3c2C1 ZINC000033097083 521366909 /nfs/dbraw/zinc/36/69/09/521366909.db2.gz UABRSSBCIFQUEZ-AQDQEMTMSA-N 0 0 457.441 6.441 50 30 JKEARN CCC(C)(C)c1ccc(Oc2ccc(NC(=NS(=O)(=O)c3ccccc3)c3ccccc3)cc2)cc1 ZINC000012524515 521370440 /nfs/dbraw/zinc/37/04/40/521370440.db2.gz AAHKYOQNUFYZHU-UHFFFAOYSA-N 0 0 498.648 7.414 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000008951942 521413837 /nfs/dbraw/zinc/41/38/37/521413837.db2.gz PPWMUQZDTAQAON-AREMUKBSSA-N 0 0 460.555 5.136 50 30 JKEARN CCOC(=O)c1c2c(sc1NC=c1c(C)c(C#N)c3nc4ccccc4n3c1=O)CCCC2 ZINC000016683073 521415651 /nfs/dbraw/zinc/41/56/51/521415651.db2.gz VMLVTWCNQTYTSU-UVHMKAGCSA-N 0 0 458.543 5.241 50 30 JKEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009312045 521424753 /nfs/dbraw/zinc/42/47/53/521424753.db2.gz WFTGPOZKYMLUGX-DWXRJYCRSA-N 0 0 469.537 5.187 50 30 JKEARN CCOc1ccccc1-c1cc(C(=O)O/N=C(/C)c2ccc(C(C)(C)C)cc2)c2ccccc2n1 ZINC000020562390 521438699 /nfs/dbraw/zinc/43/86/99/521438699.db2.gz LTMVGRIOWAIQBK-RGXNXFOYSA-N 0 0 466.581 7.179 50 30 JKEARN CCOc1ccccc1-n1c2nc(SCC#N)n(-c3ccc(F)cc3)c(=O)c2sc1=S ZINC000003018994 521445644 /nfs/dbraw/zinc/44/56/44/521445644.db2.gz CQHDAGYBPCREFS-UHFFFAOYSA-N 0 0 470.576 5.121 50 30 JKEARN CCOc1ccccc1-n1c2nc(SCC#N)n(-c3ccccc3F)c(=O)c2sc1=S ZINC000003018965 521446026 /nfs/dbraw/zinc/44/60/26/521446026.db2.gz AAJLSYOZXDHKPS-UHFFFAOYSA-N 0 0 470.576 5.121 50 30 JKEARN CCOc1ccccc1-n1c2nc(SCC#N)n(-c3ccccc3C)c(=O)c2sc1=S ZINC000003019053 521446565 /nfs/dbraw/zinc/44/65/65/521446565.db2.gz ROZPEMYJSWFBQY-UHFFFAOYSA-N 0 0 466.613 5.290 50 30 JKEARN CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1cccc(Cl)c1)CC[C@@H](C(C)(C)C)C2 ZINC000015946136 521448331 /nfs/dbraw/zinc/44/83/31/521448331.db2.gz BKOXHMUNFFMCES-ZXAKHJNPSA-N 0 0 495.088 7.954 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(NC(=O)c4ccco4)cc3)o2)cc1 ZINC000016683697 521459904 /nfs/dbraw/zinc/45/99/04/521459904.db2.gz ZFWJTBQNWKDVBV-FYWRMAATSA-N 0 0 455.466 5.865 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1 ZINC000009779771 521459929 /nfs/dbraw/zinc/45/99/29/521459929.db2.gz MFGWXVGUMVZITB-SSEXGKCCSA-N 0 0 491.587 7.586 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(c4ccccc4)C3=O)o2)cc1 ZINC000023382496 521460109 /nfs/dbraw/zinc/46/01/09/521460109.db2.gz WSLSEPVMWAHCGB-BQYHVMRESA-N 0 0 494.572 6.932 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4c(C)cccc4C)N(CC)C3=O)o2)cc1 ZINC000009553499 521460386 /nfs/dbraw/zinc/46/03/86/521460386.db2.gz TYZGKYGHFXOWKG-URGXXBAYSA-N 0 0 474.582 6.364 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000009086048 521481623 /nfs/dbraw/zinc/48/16/23/521481623.db2.gz PHKWOWOJFKDCHY-JOCHJYFZSA-N 0 0 461.901 5.300 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009380498 521482837 /nfs/dbraw/zinc/48/28/37/521482837.db2.gz CFGMDYPIRDCDLT-QHCPKHFHSA-N 0 0 491.927 5.308 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 ZINC000008590170 521496206 /nfs/dbraw/zinc/49/62/06/521496206.db2.gz AVWYQRLYYJDYOH-UHFFFAOYSA-N 0 0 491.516 5.608 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C2CCCCC2)cc1 ZINC000015946631 521513262 /nfs/dbraw/zinc/51/32/62/521513262.db2.gz CCMJIQBDFLDEDH-SCMILFJUSA-N 0 0 479.671 6.737 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCCc1c(C)nn(CC)c1C ZINC000032973149 521514967 /nfs/dbraw/zinc/51/49/67/521514967.db2.gz GHUXWOAPGFJEEQ-UHFFFAOYSA-N 0 0 468.001 5.013 50 30 JKEARN CCOC(=O)c1ccc(NC(=S)N(CCCNC2=CC(=O)CC(C)(C)C2)C2CCCCC2)cc1 ZINC000009601496 521516111 /nfs/dbraw/zinc/51/61/11/521516111.db2.gz BJYJYTLWVWODCC-UHFFFAOYSA-N 0 0 485.694 5.448 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccc(Br)cc1 ZINC000016247886 521526781 /nfs/dbraw/zinc/52/67/81/521526781.db2.gz DFJJNONJYMZJQM-HLGQQVFSSA-N 0 0 480.815 5.391 50 30 JKEARN CCN1C/C(=C\c2cc(Br)cs2)C(=O)/C(=C/c2cc(Br)cs2)C1 ZINC000020115570 521541986 /nfs/dbraw/zinc/54/19/86/521541986.db2.gz USSGAIAESDOXIF-HMMKTVFPSA-N 0 0 473.255 5.706 50 30 JKEARN CCN1C/C(=C\c2ccccc2Br)C(=O)/C(=C/c2ccccc2Br)C1 ZINC000020470066 521542127 /nfs/dbraw/zinc/54/21/27/521542127.db2.gz NPRNKCGXSYJYRW-JYFOCSDGSA-N 0 0 461.197 5.583 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000016393604 521579926 /nfs/dbraw/zinc/57/99/26/521579926.db2.gz RNPNUNCJAQVLDQ-XHCCPWGMSA-N 0 0 499.636 5.851 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc(Cl)cc3)nn21 ZINC000009856583 521590318 /nfs/dbraw/zinc/59/03/18/521590318.db2.gz HGNNXGBPBJBYNA-QFIPXVFZSA-N 0 0 466.994 5.645 50 30 JKEARN CCOc1ccccc1[C@H]1CC(=O)C2C(=Nc3ccccc3N(C(C)=O)[C@@H]2c2ccc(OC)cc2)C1 ZINC000009183601 521590964 /nfs/dbraw/zinc/59/09/64/521590964.db2.gz MYNXSGUKFHALKI-IIMAJNMQSA-N 0 0 482.580 6.014 50 30 JKEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020650778 521647777 /nfs/dbraw/zinc/64/77/77/521647777.db2.gz JEIOHZODTPVFGY-NHDPSOOVSA-N 0 0 488.378 5.259 50 30 JKEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cc3cc(Br)ccc3o1)O2 ZINC000020625307 521649456 /nfs/dbraw/zinc/64/94/56/521649456.db2.gz GONXVFQGWPEASW-LPYMAVHISA-N 0 0 470.363 6.139 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(OC)cc2)c(C)n1 ZINC000032972940 521650291 /nfs/dbraw/zinc/65/02/91/521650291.db2.gz YPTPHJLYRSAPRC-UHFFFAOYSA-N 0 0 461.610 5.306 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccccc2OCC)c(C)n1 ZINC000032972774 521650668 /nfs/dbraw/zinc/65/06/68/521650668.db2.gz HKVZBGPMFYSHPF-UHFFFAOYSA-N 0 0 453.974 5.052 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2ccc(C)cc2C)c(C)n1 ZINC000032972862 521650875 /nfs/dbraw/zinc/65/08/75/521650875.db2.gz GCUMGGUJMXZRFV-UHFFFAOYSA-N 0 0 482.426 5.379 50 30 JKEARN CCCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000002168339 521701300 /nfs/dbraw/zinc/70/13/00/521701300.db2.gz FUVNIBMWBAQHLE-NDENLUEZSA-N 0 0 456.951 5.636 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 ZINC000002772090 521709516 /nfs/dbraw/zinc/70/95/16/521709516.db2.gz IJCIWXCNCLPGJW-CPJSRVTESA-N 0 0 465.590 5.484 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(F)cc1 ZINC000002758828 521709522 /nfs/dbraw/zinc/70/95/22/521709522.db2.gz XMNDGVPJQGFNLI-AFMDSPMNSA-N 0 0 495.616 5.492 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F ZINC000002776099 521709536 /nfs/dbraw/zinc/70/95/36/521709536.db2.gz DYULDBTVRKHHRN-DFBJGRDBSA-N 0 0 465.590 5.484 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1 ZINC000002779894 521709581 /nfs/dbraw/zinc/70/95/81/521709581.db2.gz CXLBAKWDCNLGON-BKMJKUGQSA-N 0 0 461.627 5.653 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 ZINC000002994304 521709811 /nfs/dbraw/zinc/70/98/11/521709811.db2.gz NXKUSPAWHAJQTR-SBUREZEXSA-N 0 0 471.619 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 ZINC000002994306 521709991 /nfs/dbraw/zinc/70/99/91/521709991.db2.gz NXKUSPAWHAJQTR-HXOBKFHXSA-N 0 0 471.619 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002993906 521710107 /nfs/dbraw/zinc/71/01/07/521710107.db2.gz SOTPHDAWMWIEOH-HXOBKFHXSA-N 0 0 498.626 5.314 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000002927608 521710154 /nfs/dbraw/zinc/71/01/54/521710154.db2.gz SAUFFGPUSLPGEA-AMGIVPHBSA-N 0 0 490.669 5.411 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccs1 ZINC000002771771 521710192 /nfs/dbraw/zinc/71/01/92/521710192.db2.gz PBAFUFYCSHJIRB-CRICUBBOSA-N 0 0 483.655 5.415 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002927640 521710202 /nfs/dbraw/zinc/71/02/02/521710202.db2.gz DKGSCZMYKPYYSH-FQRUVTKNSA-N 0 0 491.609 5.073 50 30 JKEARN CCOCCCNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000021722896 521711799 /nfs/dbraw/zinc/71/17/99/521711799.db2.gz MHSGLEOBLAINQG-RUZDIDTESA-N 0 0 465.569 5.578 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009982730 521802035 /nfs/dbraw/zinc/80/20/35/521802035.db2.gz QYNUCMDAARSXHI-QHCPKHFHSA-N 0 0 498.689 6.804 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CCC2 ZINC000009985208 521802711 /nfs/dbraw/zinc/80/27/11/521802711.db2.gz AEMMHQWMEYLCGQ-QFIPXVFZSA-N 0 0 467.660 5.733 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009983049 521803163 /nfs/dbraw/zinc/80/31/63/521803163.db2.gz MVYRHKWUVOGVQO-QHCPKHFHSA-N 0 0 498.689 6.804 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009982786 521803185 /nfs/dbraw/zinc/80/31/85/521803185.db2.gz XDISGVFGTOBZJP-JOCHJYFZSA-N 0 0 481.687 6.060 50 30 JKEARN CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c1 ZINC000003022654 521805377 /nfs/dbraw/zinc/80/53/77/521805377.db2.gz ACEHGYHZGQNNEO-UHFFFAOYSA-N 0 0 495.620 5.152 50 30 JKEARN COc1c(Cl)cc(Cl)cc1/C=N/n1c(=O)c2c3c(sc2nc1-c1ccccc1C)CCCC3 ZINC000002986740 521835988 /nfs/dbraw/zinc/83/59/88/521835988.db2.gz CVRMRQJPIUNAHJ-XODNFHPESA-N 0 0 498.435 6.510 50 30 JKEARN COc1c2c(cc3c1[C@H](C#CCN1c4ccccc4Sc4ccccc41)N(C)CC3)OCO2 ZINC000020411806 521889342 /nfs/dbraw/zinc/88/93/42/521889342.db2.gz DTZOGFSUESRHCE-NRFANRHFSA-N 0 0 456.567 5.259 50 30 biogenic JKEARN CCc1ccccc1NC(=O)c1c2c(sc1/N=C/c1cc(OC)c(OC)cc1OC)CCCC2 ZINC000015946421 521902843 /nfs/dbraw/zinc/90/28/43/521902843.db2.gz IKIGFTTZLXDGTJ-LQKURTRISA-N 0 0 478.614 6.218 50 30 JKEARN COc1cc(-c2nc3n(n2)[C@@H](c2ccc(Cl)cc2)C2C(=O)CC(C)(C)CC2=N3)cc(OC)c1OC ZINC000009731807 521906464 /nfs/dbraw/zinc/90/64/64/521906464.db2.gz WNWJHVNTNYRMQQ-QFIPXVFZSA-N 0 0 494.979 5.282 50 30 JKEARN CCc1ccccc1NC(=O)c1c2c(sc1/N=C/c1ccc(OC)cc1)C[C@@H](C(C)(C)C)CC2 ZINC000015946484 521906579 /nfs/dbraw/zinc/90/65/79/521906579.db2.gz QXQPJCRHYMUQOH-SHEHFHRDSA-N 0 0 474.670 7.473 50 30 JKEARN COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc(Br)ccc2O)ccc1O ZINC000016363094 521906819 /nfs/dbraw/zinc/90/68/19/521906819.db2.gz MCLMRFSDDQCYKG-WYMPLXKRSA-N 0 0 452.308 5.243 50 30 JKEARN COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3cccc(Cl)c3C)o2)ccc1O ZINC000016250052 521907690 /nfs/dbraw/zinc/90/76/90/521907690.db2.gz DULAGFDSGHMFPR-RWPZCVJISA-N 0 0 457.917 6.688 50 30 JKEARN COc1cc(/C=C(\C(=O)c2cccc(Cl)c2)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1 ZINC000033623750 521921782 /nfs/dbraw/zinc/92/17/82/521921782.db2.gz GPRODMNPGICVKE-LFVJCYFKSA-N 0 0 494.978 7.227 50 30 JKEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 ZINC000009292226 521936960 /nfs/dbraw/zinc/93/69/60/521936960.db2.gz OXVHYZKKFQZTLQ-MTJSOVHGSA-N 0 0 479.282 5.071 50 30 JKEARN COc1cc(/C=C/C(=O)c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc(OC)c1OC ZINC000011027037 521937358 /nfs/dbraw/zinc/93/73/58/521937358.db2.gz KJBZPPCYPBTKTG-FMIVXFBMSA-N 0 0 475.928 5.770 50 30 biogenic JKEARN COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCC(C)C)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000009762884 521939658 /nfs/dbraw/zinc/93/96/58/521939658.db2.gz NTHWGVXJLOZEGS-WZNPNLAZSA-N 0 0 492.641 6.445 50 30 JKEARN COC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)cc1 ZINC000003668105 521939799 /nfs/dbraw/zinc/93/97/99/521939799.db2.gz QULXPQJFURAQKG-STKMKYKTSA-N 0 0 470.572 7.657 50 30 JKEARN COc1cc(/C=C/C(=O)c2cccc(O)c2)ccc1OCCOc1cccc(Br)c1 ZINC000015545293 521940069 /nfs/dbraw/zinc/94/00/69/521940069.db2.gz JOMYVPCHIDLOJU-CSKARUKUSA-N 0 0 469.331 5.517 50 30 JKEARN COc1cc(/C=C2/CS(=O)(=O)c3ccc(F)cc3C2=O)ccc1OCc1ccccc1Cl ZINC000033477550 521948987 /nfs/dbraw/zinc/94/89/87/521948987.db2.gz SZFGEWBRSSEKOG-YVLHZVERSA-N 0 0 472.921 5.120 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)ccc1OCc1ccccc1Cl ZINC000009305502 521951090 /nfs/dbraw/zinc/95/10/90/521951090.db2.gz UHEPGHBGCAQJQA-BFCUSEMNSA-N 0 0 493.028 6.778 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OCc1ccc(Br)cc1 ZINC000008721793 521951576 /nfs/dbraw/zinc/95/15/76/521951576.db2.gz MLSAQUHORLYQBG-HYARGMPZSA-N 0 0 495.398 5.928 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccc(F)cc1 ZINC000033348741 521951658 /nfs/dbraw/zinc/95/16/58/521951658.db2.gz AOTCXACEGCFBAJ-ZVHZXABRSA-N 0 0 462.546 5.922 50 30 JKEARN COc1cc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc(OC)c1 ZINC000025782894 521965864 /nfs/dbraw/zinc/96/58/64/521965864.db2.gz RLWSICHBIQFUNG-JTZQCBLNSA-N 0 0 485.580 5.273 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)ccc1O ZINC000015015504 521968645 /nfs/dbraw/zinc/96/86/45/521968645.db2.gz FJXNHWXWJUQJCK-RZBQKTCZSA-N 0 0 458.583 6.443 50 30 JKEARN COc1cc(C=C2Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)cc(OC)c1OC ZINC000002430437 521968755 /nfs/dbraw/zinc/96/87/55/521968755.db2.gz QYZBPGKFPRXZEZ-YVNNLAQVSA-N 0 0 480.900 5.244 50 30 JKEARN COc1cc(/C=C2\S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c(Br)cc1O ZINC000012418134 521968892 /nfs/dbraw/zinc/96/88/92/521968892.db2.gz IUFHPQZYMPBHMP-IAUUDGPGSA-N 0 0 481.371 5.972 50 30 JKEARN COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc(Br)c1O ZINC000015016086 521968939 /nfs/dbraw/zinc/96/89/39/521968939.db2.gz UWEMHZFTJKRPJL-NVNXTCNLSA-N 0 0 453.745 5.017 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3cccc4ccccc43)NC2=O)cc(Br)c1OCC#N ZINC000013914670 521968977 /nfs/dbraw/zinc/96/89/77/521968977.db2.gz UMWHDSITOKNIEV-MOSHPQCFSA-N 0 0 494.370 5.405 50 30 JKEARN COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)ccc1OCc1ccccc1 ZINC000011690605 521987628 /nfs/dbraw/zinc/98/76/28/521987628.db2.gz DOVQQILHVLSGKT-MKFKGKHESA-N 0 0 487.625 5.562 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)ccc1OCc1ccc(Cl)cc1 ZINC000002543779 521990028 /nfs/dbraw/zinc/99/00/28/521990028.db2.gz DCVFZGOXFYTINP-DHRITJCHSA-N 0 0 460.386 5.902 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002542993 521990204 /nfs/dbraw/zinc/99/02/04/521990204.db2.gz KHTHDPNVBMAMAE-RPPGKUMJSA-N 0 0 492.359 5.681 50 30 JKEARN COc1cc(C=NNc2ccccc2)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br ZINC000015018629 521994204 /nfs/dbraw/zinc/99/42/04/521994204.db2.gz FDYIEKAFUGTOMU-VULFUBBASA-N 0 0 482.378 5.538 50 30 JKEARN COc1cc(C=NN2C(=S)N=NC2c2cccc(Cl)c2)ccc1OCc1ccccc1 ZINC000009108891 522001192 /nfs/dbraw/zinc/00/11/92/522001192.db2.gz HXZFVUYQCKKUMR-AFUMVMLFSA-N 0 0 450.951 5.357 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000002188266 522001921 /nfs/dbraw/zinc/00/19/21/522001921.db2.gz ZCVAMYLZPOEFCP-XKJRVUDJSA-N 0 0 486.927 6.409 50 30 JKEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 ZINC000002341044 522002119 /nfs/dbraw/zinc/00/21/19/522002119.db2.gz GCZQEDYGYFHWIG-LGJNPRDNSA-N 0 0 485.396 6.010 50 30 JKEARN COc1cc(Br)c(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1OC ZINC000016267453 522018096 /nfs/dbraw/zinc/01/80/96/522018096.db2.gz QGDKBIKZPNJJEG-IUXPMGMMSA-N 0 0 467.772 5.320 50 30 JKEARN COc1cc(Br)c(/N=C/c2cc(Br)ccc2OC)c(Br)c1 ZINC000003090439 522021135 /nfs/dbraw/zinc/02/11/35/522021135.db2.gz TXOIPOCGAFWQED-UFWORHAWSA-N 0 0 477.978 5.742 50 30 JKEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Br)ccc2OC)C3=O)cc1 ZINC000002427262 522045692 /nfs/dbraw/zinc/04/56/92/522045692.db2.gz GDBOGJBPMNGHFL-FMCGGJTJSA-N 0 0 495.325 5.440 50 30 JKEARN COC(=O)c1ccc(COc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 ZINC000009420775 522046874 /nfs/dbraw/zinc/04/68/74/522046874.db2.gz AWNJQVBWPPBLBB-AFUMVMLFSA-N 0 0 453.494 5.469 50 30 JKEARN COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 ZINC000008726815 522047032 /nfs/dbraw/zinc/04/70/32/522047032.db2.gz XYGZKBIZGAMMPX-OAQYLSRUSA-N 0 0 460.839 5.998 50 30 JKEARN COc1cc(C(=O)/C(=C/c2ccc(C)cc2)c2nc3cc(Cl)ccc3o2)cc(OC)c1OC ZINC000008859259 522048916 /nfs/dbraw/zinc/04/89/16/522048916.db2.gz KCTLYZCHTDCHBE-ODLFYWEKSA-N 0 0 463.917 6.239 50 30 JKEARN COCCn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nnc1-c1ccc(Cl)cc1 ZINC000018117224 522069055 /nfs/dbraw/zinc/06/90/55/522069055.db2.gz MQAOSTVCMBONKW-PXLXIMEGSA-N 0 0 483.037 5.218 50 30 JKEARN CN(C)c1ccc(CC=CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000003015174 522129189 /nfs/dbraw/zinc/12/91/89/522129189.db2.gz DICURMDWJYVPMT-DQXNPDQUSA-N 0 0 450.550 5.536 50 30 JKEARN CN(C)c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1Br ZINC000009311636 522130273 /nfs/dbraw/zinc/13/02/73/522130273.db2.gz PQBPLNMINVFKSL-MZURAFEFSA-N 0 0 482.403 5.912 50 30 JKEARN CN(C)c1ccc(/C=N/c2ccccc2CC(c2c[nH]c3ccccc32)c2c[nH]c3ccccc32)cc1 ZINC000015356999 522134331 /nfs/dbraw/zinc/13/43/31/522134331.db2.gz NOFXJEYLZAMQRF-QXUDOOCXSA-N 0 0 482.631 7.840 50 30 JKEARN C=C1C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)NC(=O)N1c1ccc(Cl)cc1 ZINC000003418782 522166313 /nfs/dbraw/zinc/16/63/13/522166313.db2.gz PDEHGFNAJJKKRQ-DEOSSOPVSA-N 0 0 474.944 5.863 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009331821 522167527 /nfs/dbraw/zinc/16/75/27/522167527.db2.gz DFIWWTJUHYTFJB-RNWIMVQKSA-N 0 0 480.564 5.702 50 30 JKEARN COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc1 ZINC000009019025 522173240 /nfs/dbraw/zinc/17/32/40/522173240.db2.gz VLILULKVPHHGKL-PZGXJGMVSA-N 0 0 480.608 6.750 50 30 JKEARN COC(=O)c1ccc([C@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009331818 522174564 /nfs/dbraw/zinc/17/45/64/522174564.db2.gz DFIWWTJUHYTFJB-BTYSJIOQSA-N 0 0 480.564 5.702 50 30 JKEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(C)c(F)c1)O2 ZINC000016742333 522177917 /nfs/dbraw/zinc/17/79/17/522177917.db2.gz UXQNBUVZNSLPHO-OYKKKHCWSA-N 0 0 454.457 5.390 50 30 JKEARN COc1cc(C)c(/C=C2\S/C(=N/c3ccc4ccccc4c3)N(C3CCCCC3)C2=O)cc1C(C)C ZINC000009056399 522183249 /nfs/dbraw/zinc/18/32/49/522183249.db2.gz ZPXBPBKVFXJHKJ-NFPONTKCSA-N 0 0 498.692 8.217 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 ZINC000033930683 522235615 /nfs/dbraw/zinc/23/56/15/522235615.db2.gz WNWYRMLAWOBHBG-PJIRNLIGSA-N 0 0 493.575 5.546 50 30 JKEARN CN(C)c1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000022567388 522245254 /nfs/dbraw/zinc/24/52/54/522245254.db2.gz APPCXZXGERVSSN-HSZRJFAPSA-N 0 0 459.619 5.295 50 30 JKEARN CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2[C@@H]2OC(=O)c3ccccc32)cc1 ZINC000018105377 522249223 /nfs/dbraw/zinc/24/92/23/522249223.db2.gz XAASOXOJJGCMOH-URLMMPGGSA-N 0 0 493.607 6.238 50 30 JKEARN CN(C)c1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009780988 522249364 /nfs/dbraw/zinc/24/93/64/522249364.db2.gz CQMIVNKKEQJAFR-OAQYLSRUSA-N 0 0 476.577 5.244 50 30 JKEARN CN(C)c1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 ZINC000008974887 522249963 /nfs/dbraw/zinc/24/99/63/522249963.db2.gz BAXUEHXKORGYEN-HSZRJFAPSA-N 0 0 470.613 5.554 50 30 biogenic JKEARN CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 ZINC000009310859 522250138 /nfs/dbraw/zinc/25/01/38/522250138.db2.gz KUHSPVRPGCHGBP-NDEPHWFRSA-N 0 0 496.680 6.766 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OC ZINC000001176071 522308207 /nfs/dbraw/zinc/30/82/07/522308207.db2.gz IPDJGQPHKVUYLL-UHFFFAOYSA-N 0 0 457.998 5.673 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000016736920 522418406 /nfs/dbraw/zinc/41/84/06/522418406.db2.gz WQDMIDNEBFYGIL-ZTVSIKPCSA-N 0 0 494.956 5.074 50 30 JKEARN COC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)c(C#N)c1C ZINC000002736225 522426533 /nfs/dbraw/zinc/42/65/33/522426533.db2.gz BJPREPDARPTSGM-UHFFFAOYSA-N 0 0 496.375 6.489 50 30 JKEARN COC(=O)c1sc(SC)c2c1CC(C)(C)CC2=NOC(=O)Nc1ccc(Cl)cc1 ZINC000008637220 522429708 /nfs/dbraw/zinc/42/97/08/522429708.db2.gz OSQFKFUPGDFKHN-OEAKJJBVSA-N 0 0 452.985 5.835 50 30 JKEARN COC(=O)c1sccc1-c1ccc(/C(C)=N\NC(=S)Nc2ccc(Cl)cc2Cl)o1 ZINC000012368913 522439740 /nfs/dbraw/zinc/43/97/40/522439740.db2.gz TZQKINJPQBFRTG-RMORIDSASA-N 0 0 468.387 5.812 50 30 JKEARN COc1cc(Cl)c(C)cc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000003041238 522516257 /nfs/dbraw/zinc/51/62/57/522516257.db2.gz WJKZSJUWDIELEU-NFFVHWSESA-N 0 0 479.005 5.203 50 30 JKEARN COc1cc(Cl)cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O ZINC000009310378 522532656 /nfs/dbraw/zinc/53/26/56/522532656.db2.gz NRLWJVSYHPBJLG-AFUMVMLFSA-N 0 0 461.913 5.172 50 30 JKEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 ZINC000009958191 522670611 /nfs/dbraw/zinc/67/06/11/522670611.db2.gz NYFMWEVXCHYWQD-UHFFFAOYSA-N 0 0 498.798 5.498 50 30 JKEARN CNc1nc(N=NCc2ccccc2C(F)(F)F)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000006136083 522685439 /nfs/dbraw/zinc/68/54/39/522685439.db2.gz BEYMRSMGCLEHGT-YPXUMCKCSA-N 0 0 455.366 5.141 50 30 JKEARN COc1cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc(OC)c1 ZINC000021722350 522690087 /nfs/dbraw/zinc/69/00/87/522690087.db2.gz OCKXLHHELBQYKW-VWLOTQADSA-N 0 0 475.570 5.978 50 30 JKEARN CO/N=C1\C[C@H](C)Cc2c1cc(-c1ccc(C(C)(C)C)cc1)n2-c1ccc(OC(F)(F)F)cc1 ZINC000033601583 522737161 /nfs/dbraw/zinc/73/71/61/522737161.db2.gz LUVGGLXPGYLWAX-AWMWEOJESA-N 0 0 470.535 7.273 50 30 JKEARN COc1cc(OC)c(/C=C2/S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1Br ZINC000012354229 522787222 /nfs/dbraw/zinc/78/72/22/522787222.db2.gz CJRHXHCEFURVKM-ULUMZXDSSA-N 0 0 461.381 5.317 50 30 JKEARN COc1cc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020568770 522830109 /nfs/dbraw/zinc/83/01/09/522830109.db2.gz OZIBGJYWKYTZFN-RUZDIDTESA-N 0 0 483.605 5.192 50 30 JKEARN COc1cc(OC)c([C@@H]2c3c([nH]nc3-c3ccccc3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009597468 522833297 /nfs/dbraw/zinc/83/32/97/522833297.db2.gz NUCVLXIPKBLSRL-QFIPXVFZSA-N 0 0 459.546 5.303 50 30 JKEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)c(Cl)c2)c1 ZINC000032943458 522844295 /nfs/dbraw/zinc/84/42/95/522844295.db2.gz MYLBFPDUVQYIDD-UHFFFAOYSA-N 0 0 494.954 5.418 50 30 JKEARN COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)c1 ZINC000009422422 522859329 /nfs/dbraw/zinc/85/93/29/522859329.db2.gz FZVSTJJHULTBAF-BRJLIKDPSA-N 0 0 455.466 5.031 50 30 JKEARN COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@@H]2C)C3=O)c1 ZINC000002135757 522859790 /nfs/dbraw/zinc/85/97/90/522859790.db2.gz WEZVXOOBHREKHT-NCQSQGRDSA-N 0 0 470.477 5.247 50 30 biogenic JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000013882160 522877538 /nfs/dbraw/zinc/87/75/38/522877538.db2.gz XFOLZUDWTFIFFS-VWLOTQADSA-N 0 0 490.556 5.259 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000000723856 522878783 /nfs/dbraw/zinc/87/87/83/522878783.db2.gz ZEBCRDDFRDRFPS-XMMPIXPASA-N 0 0 465.977 5.696 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000000870821 522880397 /nfs/dbraw/zinc/88/03/97/522880397.db2.gz AYIJMOWSQQQCBQ-DEOSSOPVSA-N 0 0 467.949 5.069 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000019880557 522882816 /nfs/dbraw/zinc/88/28/16/522882816.db2.gz NGHNNCLUXBGQGW-RNWIMVQKSA-N 0 0 479.576 5.800 50 30 JKEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000002573762 522893847 /nfs/dbraw/zinc/89/38/47/522893847.db2.gz ZXALXMKIHDOGPR-HXUWFJFHSA-N 0 0 499.380 5.179 50 30 JKEARN COC(=O)C1CCN(C(=O)CCc2ccc(-c3ccc(C)cc3C)n2-c2ccc(CC#N)cc2)CC1 ZINC000023446897 522906045 /nfs/dbraw/zinc/90/60/45/522906045.db2.gz GJZNLGAFMFKSMI-UHFFFAOYSA-N 0 0 483.612 5.171 50 30 JKEARN COc1cc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O ZINC000009020049 522914402 /nfs/dbraw/zinc/91/44/02/522914402.db2.gz MKPDGEMIYVPBOS-COOIAYKFSA-N 0 0 495.453 5.602 50 30 JKEARN COCc1cc(C)nc(N=NCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c1C#N ZINC000032109672 522919157 /nfs/dbraw/zinc/91/91/57/522919157.db2.gz DAGMCISDYKYSIO-PPDIBHTLSA-N 0 0 455.345 5.740 50 30 JKEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C ZINC000009243101 522920013 /nfs/dbraw/zinc/92/00/13/522920013.db2.gz XYVIRWIYXSPEEF-XMMPIXPASA-N 0 0 476.529 5.199 50 30 JKEARN CC[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N[C@H](C)c1ccccc1 ZINC000008416661 522923358 /nfs/dbraw/zinc/92/33/58/522923358.db2.gz GXROUVJVOPFJKS-KUHUBIRLSA-N 0 0 475.561 6.449 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc2sc(=O)oc21 ZINC000002965638 522928779 /nfs/dbraw/zinc/92/87/79/522928779.db2.gz URWVEFCBNZMAMF-DEOSSOPVSA-N 0 0 457.551 6.326 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC ZINC000018276358 522932282 /nfs/dbraw/zinc/93/22/82/522932282.db2.gz CWADJXVPFHSVNS-MYUZEXMDSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000000720608 522935554 /nfs/dbraw/zinc/93/55/54/522935554.db2.gz JWKLRGWJBXPOJR-MUUNZHRXSA-N 0 0 462.549 6.387 50 30 JKEARN COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1OCc1ccccc1 ZINC000012349320 522935585 /nfs/dbraw/zinc/93/55/85/522935585.db2.gz KKEHRYAPXLJXEQ-UUOWRZLLSA-N 0 0 499.592 5.723 50 30 JKEARN COc1cc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CC(C)(C)C3)OCO4)ccc1OCc1ccccc1 ZINC000012349625 522937630 /nfs/dbraw/zinc/93/76/30/522937630.db2.gz FCRXGDWDARSNSH-MUUNZHRXSA-N 0 0 483.564 6.204 50 30 JKEARN COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000001119640 522951687 /nfs/dbraw/zinc/95/16/87/522951687.db2.gz WXIRRRZMRPUIKN-NDEPHWFRSA-N 0 0 486.612 5.255 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000016527517 522952020 /nfs/dbraw/zinc/95/20/20/522952020.db2.gz JFMOAUXTNQSIDR-VWLOTQADSA-N 0 0 490.600 5.264 50 30 JKEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(Cl)c4)nn32)cc(OC)c1OC ZINC000009731840 522956199 /nfs/dbraw/zinc/95/61/99/522956199.db2.gz AQCNAOCTSCZTLO-QFIPXVFZSA-N 0 0 494.979 5.282 50 30 JKEARN COc1cc([C@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000009546485 522956759 /nfs/dbraw/zinc/95/67/59/522956759.db2.gz VINMXYYPNAXLHL-GDJIYFAZSA-N 0 0 495.579 5.786 50 30 JKEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000009546486 522957185 /nfs/dbraw/zinc/95/71/85/522957185.db2.gz VINMXYYPNAXLHL-VKGTZQKMSA-N 0 0 495.579 5.786 50 30 JKEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc(OC)c1OC ZINC000013568685 522958845 /nfs/dbraw/zinc/95/88/45/522958845.db2.gz OACUZFPONIGWPH-YLJYHZDGSA-N 0 0 463.574 5.014 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(F)c2)cc(OC)c1OC ZINC000004036156 522958918 /nfs/dbraw/zinc/95/89/18/522958918.db2.gz FCZJVVSBRTZKAT-XGCWNURASA-N 0 0 474.532 5.831 50 30 JKEARN COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000015913193 522962893 /nfs/dbraw/zinc/96/28/93/522962893.db2.gz OWEOSJSPQJIXOR-XMMPIXPASA-N 0 0 479.001 5.603 50 30 JKEARN COc1cc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC(C)=O ZINC000009313348 522963548 /nfs/dbraw/zinc/96/35/48/522963548.db2.gz NNPHTJJEJWDYAK-RUZDIDTESA-N 0 0 464.562 5.468 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O ZINC000001155586 522964724 /nfs/dbraw/zinc/96/47/24/522964724.db2.gz IPSHTUJRJRRVPR-JCQPUDPBSA-N 0 0 497.414 6.204 50 30 JKEARN COc1cc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000009434770 522964782 /nfs/dbraw/zinc/96/47/82/522964782.db2.gz ARRHSJMDRLVGSM-AREMUKBSSA-N 0 0 470.525 5.226 50 30 JKEARN COc1cc([C@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc(OC)c1OC ZINC000022611776 522968889 /nfs/dbraw/zinc/96/88/89/522968889.db2.gz MXQRXTNMAIOCFG-HFASVGIHSA-N 0 0 491.547 5.122 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000009129288 523023974 /nfs/dbraw/zinc/02/39/74/523023974.db2.gz BQLJXEYDCOOARG-FQEVSTJZSA-N 0 0 460.530 5.252 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(F)c(Cl)c1 ZINC000034898287 523075672 /nfs/dbraw/zinc/07/56/72/523075672.db2.gz CFTFMRGBPAYPBM-UHFFFAOYSA-N 0 0 465.956 6.242 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1cccc(C(F)(F)F)c1 ZINC000019841333 523076073 /nfs/dbraw/zinc/07/60/73/523076073.db2.gz KIQOSPREKPWOGJ-UHFFFAOYSA-N 0 0 453.464 5.688 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1cccc(Br)c1 ZINC000019841337 523076327 /nfs/dbraw/zinc/07/63/27/523076327.db2.gz VIRVWDWWQDVRQR-UHFFFAOYSA-N 0 0 464.363 5.431 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccccc3Cl)c2C#N)cc1 ZINC000008445821 523084508 /nfs/dbraw/zinc/08/45/08/523084508.db2.gz WWWZHVDPVXYXNM-UHFFFAOYSA-N 0 0 456.998 7.550 50 30 JKEARN CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002189764 523088264 /nfs/dbraw/zinc/08/82/64/523088264.db2.gz XUXPZYMUXAGUPO-GOSISDBHSA-N 0 0 476.631 5.321 50 30 aggregator JKEARN COc1ccc(-c2cc(/C(C)=N\OCc3cccc(C(F)(F)F)c3)c(C)n2-c2ccc(F)cc2)cc1 ZINC000035843382 523088853 /nfs/dbraw/zinc/08/88/53/523088853.db2.gz CKEMVDWPEMFMSL-OHUYPAJKSA-N 0 0 496.504 7.560 50 30 JKEARN COc1ccc(-c2cc(/C(C)=N\OCc3ccccc3C#N)c(C)n2-c2ccc(F)cc2)cc1 ZINC000035843383 523089543 /nfs/dbraw/zinc/08/95/43/523089543.db2.gz FBDUOWBBAYMUSQ-DXJNIWACSA-N 0 0 453.517 6.413 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)N3CCCC[C@@H]3C)n2)cc1 ZINC000012385123 523103884 /nfs/dbraw/zinc/10/38/84/523103884.db2.gz UBYCZKSSJZSTBP-HNNXBMFYSA-N 0 0 463.525 5.531 50 30 JKEARN COc1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1Cl ZINC000016226903 523127427 /nfs/dbraw/zinc/12/74/27/523127427.db2.gz UBMYNKIZACAJIK-PKAZHMFMSA-N 0 0 496.015 5.220 50 30 JKEARN COc1ccc(-c2n[nH]c3c2[C@@H](c2cc(OC)c(OC)cc2OC)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009597464 523178933 /nfs/dbraw/zinc/17/89/33/523178933.db2.gz HUVVMIFIKKLBGN-QHCPKHFHSA-N 0 0 489.572 5.312 50 30 JKEARN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009597380 523178980 /nfs/dbraw/zinc/17/89/80/523178980.db2.gz IQSZBXQQKNONOH-JOCHJYFZSA-N 0 0 459.546 5.303 50 30 JKEARN COc1ccc(-c2nc(N=NCc3ccc(Cl)cc3Cl)sc2-c2ccccc2)cc1 ZINC000008872770 523219710 /nfs/dbraw/zinc/21/97/10/523219710.db2.gz PXDKRXYOZOKYHC-VULFUBBASA-N 0 0 454.382 7.239 50 30 JKEARN COc1ccc(-c2nc3ccccc3c(N=NC(C)c3ccc(I)cc3)n2)cc1 ZINC000009309936 523231546 /nfs/dbraw/zinc/23/15/46/523231546.db2.gz IAOOFILYHGSZKC-DICXZTSXSA-N 0 0 494.336 5.746 50 30 JKEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccccc2)cc1Br ZINC000015798888 523240338 /nfs/dbraw/zinc/24/03/38/523240338.db2.gz ZYTYWYWSEJZBFX-WYMLVPIESA-N 0 0 459.343 6.207 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(C)cc3)n2C2CCCCC2)cc1 ZINC000009884427 523258399 /nfs/dbraw/zinc/25/83/99/523258399.db2.gz CPLVYBUYFXETKU-UHFFFAOYSA-N 0 0 489.645 5.806 50 30 JKEARN CCn1c2ccccc2c2cc(/C=C(/C(=O)c3ccccc3)c3nc4ccccc4s3)ccc21 ZINC000012524227 523274509 /nfs/dbraw/zinc/27/45/09/523274509.db2.gz YIEIHOCIAFFZRH-CLCOLTQESA-N 0 0 458.586 7.848 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000016699806 523276963 /nfs/dbraw/zinc/27/69/63/523276963.db2.gz WMDMPEKDDRTELQ-XMMPIXPASA-N 0 0 461.489 5.233 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009380557 523277148 /nfs/dbraw/zinc/27/71/48/523277148.db2.gz CTABYCHOQWVHKE-VWLOTQADSA-N 0 0 457.526 5.402 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000016699804 523277245 /nfs/dbraw/zinc/27/72/45/523277245.db2.gz WMDMPEKDDRTELQ-DEOSSOPVSA-N 0 0 461.489 5.233 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@@H](c3cccs3)C4)ccc21 ZINC000016286209 523277821 /nfs/dbraw/zinc/27/78/21/523277821.db2.gz RNACEWABAZNADP-HMILPKGGSA-N 0 0 496.632 6.411 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009362755 523279343 /nfs/dbraw/zinc/27/93/43/523279343.db2.gz MKTSPPXARBQAMO-SANMLTNESA-N 0 0 487.552 5.411 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009380579 523280283 /nfs/dbraw/zinc/28/02/83/523280283.db2.gz VYWNUJKQKZJQJR-VWLOTQADSA-N 0 0 473.525 5.102 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1 ZINC000009403494 523281988 /nfs/dbraw/zinc/28/19/88/523281988.db2.gz NJWDPXGKZGGISW-NIYFSFCBSA-N 0 0 493.600 5.050 50 30 biogenic JKEARN COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Cl)c2)C2=C1CC(C)(C)CC2=O ZINC000002999704 523293526 /nfs/dbraw/zinc/29/35/26/523293526.db2.gz MKBCJGXYCUEYCC-UHFFFAOYSA-N 0 0 472.025 5.768 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc([O-])c3C[NH+](CC(C)C)CC(C)C)C2=O)c2cc(OC)ccc21 ZINC000020647555 523304027 /nfs/dbraw/zinc/30/40/27/523304027.db2.gz OAIYMNINIDQUMT-KKMKTNMSSA-N 0 0 476.617 6.106 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccccc4)c3C)C2=O)c2ccccc21 ZINC000008991161 523304049 /nfs/dbraw/zinc/30/40/49/523304049.db2.gz ABCSXSKEUFZWBI-BUVRLJJBSA-N 0 0 459.523 5.354 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4cccs4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009422013 523304112 /nfs/dbraw/zinc/30/41/12/523304112.db2.gz VEEVCWOIBJRSGE-WSDLNYQXSA-N 0 0 459.523 5.875 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)c2ccccc21 ZINC000009423965 523304358 /nfs/dbraw/zinc/30/43/58/523304358.db2.gz HHEAHCNMNQFZEW-JVWAILMASA-N 0 0 465.549 6.794 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4cccc(OC)c4)c3C)C2=O)c2cc(OC)ccc21 ZINC000009423693 523304818 /nfs/dbraw/zinc/30/48/18/523304818.db2.gz VEDFYYKXNDXMJH-MZJWZYIUSA-N 0 0 469.537 6.182 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4cccc(OC)c4)c3C)C2=O)c2ccccc21 ZINC000009422181 523304834 /nfs/dbraw/zinc/30/48/34/523304834.db2.gz KDWUJAMOQXNLIA-MFKUBSTISA-N 0 0 453.494 5.814 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc([O-])c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000020647966 523304883 /nfs/dbraw/zinc/30/48/83/523304883.db2.gz OAMNMKOFZPJRSV-FDHDQLLYSA-N 0 0 460.574 5.470 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3cccc4ccccc34)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000015219414 523306127 /nfs/dbraw/zinc/30/61/27/523306127.db2.gz OLRBVRBDOOPMBV-BIZUNTBRSA-N 0 0 458.517 7.406 50 30 JKEARN COc1ccc(-c2oc(/N=C3\c4cc([N+](=O)[O-])ccc4NC3=O)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000009335241 523306732 /nfs/dbraw/zinc/30/67/32/523306732.db2.gz OHQRCPWRCHPWGW-UHFFFAOYSA-N 0 0 494.463 5.484 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3cc(OC)ccc3OC)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000015220536 523307297 /nfs/dbraw/zinc/30/72/97/523307297.db2.gz JCZPBZWWCXQZAT-OCSSWDANSA-N 0 0 468.509 6.270 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2cc(OC)ccc21 ZINC000009422421 523307764 /nfs/dbraw/zinc/30/77/64/523307764.db2.gz MTZDFDKBKGOBAO-KBKYJPHKSA-N 0 0 494.374 7.172 50 30 JKEARN COc1ccc(-n2c(=O)c3c(nc2N/N=C/c2ccncc2)-c2ccccc2CC32CCCCC2)cc1 ZINC000009439179 523310177 /nfs/dbraw/zinc/31/01/77/523310177.db2.gz FFIKJOGZHVRQSO-UZWMFBFFSA-N 0 0 491.595 5.507 50 30 JKEARN COc1ccc(-n2c(C)c(/C(C)=N\OCc3cccc(C(F)(F)F)c3)cc2-c2ccc(F)cc2)cc1 ZINC000035843474 523310998 /nfs/dbraw/zinc/31/09/98/523310998.db2.gz VJWFHRXVZVEOHG-OHUYPAJKSA-N 0 0 496.504 7.560 50 30 JKEARN COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C#N)cc2)cc1 ZINC000008625047 523317411 /nfs/dbraw/zinc/31/74/11/523317411.db2.gz VVUHZLZSCSATED-UHFFFAOYSA-N 0 0 462.962 5.672 50 30 JKEARN COc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3F)nnc2-c2ccccc2)cc1 ZINC000009885085 523320086 /nfs/dbraw/zinc/32/00/86/523320086.db2.gz URIXUIKUFDSGHS-UHFFFAOYSA-N 0 0 487.560 5.121 50 30 JKEARN COc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2ccc(OC)c(OC)c2)cc1 ZINC000004186195 523322859 /nfs/dbraw/zinc/32/28/59/523322859.db2.gz KTKVPWSIIRUGHJ-UHFFFAOYSA-N 0 0 458.543 5.124 50 30 JKEARN CC[C@H]1CN=C(Nc2ccc(C(=O)C=Cc3cn(-c4ccccc4)nc3-c3cccs3)cc2)S1 ZINC000009768075 523323425 /nfs/dbraw/zinc/32/34/25/523323425.db2.gz BQYODPVXCXBYHV-UXZSZYKQSA-N 0 0 484.650 6.790 50 30 JKEARN C[N@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020648862 523343372 /nfs/dbraw/zinc/34/33/72/523343372.db2.gz BTKJIDUBIQBQEB-CFRMEGHHSA-N 0 0 490.353 6.149 50 30 JKEARN C[N@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccc1Br)O2 ZINC000020624825 523343439 /nfs/dbraw/zinc/34/34/39/523343439.db2.gz KZPHBUOXVRUCGP-XKZIYDEJSA-N 0 0 450.332 5.403 50 30 JKEARN COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857125 523358477 /nfs/dbraw/zinc/35/84/77/523358477.db2.gz RVHYMIXRPKDFDK-OIQONIQVSA-N 0 0 470.352 6.455 50 30 JKEARN COc1ccc(/C(C)=N\OCc2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@H]4c2ccccc2)cc1 ZINC000009209743 523367362 /nfs/dbraw/zinc/36/73/62/523367362.db2.gz LYYWQCNZWLATKF-ZKSZTDLPSA-N 0 0 493.523 5.065 50 30 JKEARN COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccccc2)cc1OC ZINC000009379970 523400084 /nfs/dbraw/zinc/40/00/84/523400084.db2.gz UDVYMZBNGUOCHM-DHZHZOJOSA-N 0 0 467.315 5.582 50 30 JKEARN COc1ccc(/C=C/C(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc1OCc1ccccc1 ZINC000004571422 523402390 /nfs/dbraw/zinc/40/23/90/523402390.db2.gz LNZONFCUJWIZKO-DTQAZKPQSA-N 0 0 480.560 6.758 50 30 JKEARN COc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1OCc1c(F)cccc1Cl ZINC000009310470 523412048 /nfs/dbraw/zinc/41/20/48/523412048.db2.gz ZLXJMNAKSPXBPB-LPYMAVHISA-N 0 0 468.937 5.958 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c(OC)c1 ZINC000002435402 523421399 /nfs/dbraw/zinc/42/13/99/523421399.db2.gz DYRYOHIVOPIESA-JJFYIABZSA-N 0 0 481.298 5.302 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c(OC)c1OC ZINC000002244853 523423974 /nfs/dbraw/zinc/42/39/74/523423974.db2.gz DOAIPYTUSPLJQP-UUYOSTAYSA-N 0 0 452.890 5.561 50 30 JKEARN COc1ccc(C=C2Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)c(OC)c1 ZINC000011869134 523425589 /nfs/dbraw/zinc/42/55/89/523425589.db2.gz WAUJYPLHJZIPEW-MYKKPKGFSA-N 0 0 450.874 5.235 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1Br ZINC000010212905 523445926 /nfs/dbraw/zinc/44/59/26/523445926.db2.gz NFWKPKHKOPYLQN-MFKUBSTISA-N 0 0 464.388 6.694 50 30 JKEARN COc1ccc(/C=N/Nc2nc3c(c(=O)n2Cc2ccccc2)C2(CCCC2)Cc2ccccc2-3)cc1 ZINC000013810266 523448960 /nfs/dbraw/zinc/44/89/60/523448960.db2.gz JADHAASCFMPKBA-UZWMFBFFSA-N 0 0 490.607 5.781 50 30 JKEARN COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)cc4)c(OC)c3)cc2OC)cc1 ZINC000015772543 523453778 /nfs/dbraw/zinc/45/37/78/523453778.db2.gz MBXBJYDONPFMDO-GKTLAHRSSA-N 0 0 480.564 6.889 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc4ccccc42)CC[C@H](C(C)(C)C)C3)cc1 ZINC000015946471 523454344 /nfs/dbraw/zinc/45/43/44/523454344.db2.gz QQFFXUJTOMVTBR-ANRZLXOVSA-N 0 0 496.676 8.064 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(C)cc2C)CCCC3)c(OC)c1OC ZINC000015946417 523454437 /nfs/dbraw/zinc/45/44/37/523454437.db2.gz ZAHLHJCSYRJAMW-RWPZCVJISA-N 0 0 478.614 6.272 50 30 JKEARN COc1ccc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1Br ZINC000003099176 523454921 /nfs/dbraw/zinc/45/49/21/523454921.db2.gz LAYLNUWFUUUPAS-OPEKNORGSA-N 0 0 476.157 7.323 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CC[C@@H](C)C3)cc1 ZINC000009907653 523455439 /nfs/dbraw/zinc/45/54/39/523455439.db2.gz IEGISSNPIRFFSW-WJGWSCHNSA-N 0 0 464.587 5.902 50 30 JKEARN COc1ccc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)cc1Cl ZINC000003092054 523455893 /nfs/dbraw/zinc/45/58/93/523455893.db2.gz SXGSPOCMFKBQKS-WYMPLXKRSA-N 0 0 488.712 6.512 50 30 JKEARN COc1ccc(/C=N/c2ccc3nc(-c4cccc(Br)c4)oc3c2)cc1Br ZINC000003102967 523456191 /nfs/dbraw/zinc/45/61/91/523456191.db2.gz IEEAKGALODNVEZ-WYMPLXKRSA-N 0 0 486.163 6.779 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@H](C(C)(C)C)C3)cc1 ZINC000009907666 523456303 /nfs/dbraw/zinc/45/63/03/523456303.db2.gz MPHIMVRABONFDG-HJHSVFMCSA-N 0 0 476.642 6.919 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CCCCC3)c(OC)c1OC ZINC000015946513 523456642 /nfs/dbraw/zinc/45/66/42/523456642.db2.gz KVNGNWCOBXDHHO-RWPZCVJISA-N 0 0 499.032 6.699 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)c(OC)c1 ZINC000031829203 523458641 /nfs/dbraw/zinc/45/86/41/523458641.db2.gz RVNVRXPSXBVUIZ-MXAYSNPKSA-N 0 0 482.949 5.772 50 30 JKEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3cccc(OC)c3OCc3ccc(Cl)cc3)S2)cc1 ZINC000016216056 523468841 /nfs/dbraw/zinc/46/88/41/523468841.db2.gz ZZNCXUOFRDQJGZ-HYARGMPZSA-N 0 0 480.973 5.828 50 30 JKEARN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2c2ccc(OC)cc2)cc1 ZINC000009851125 523469344 /nfs/dbraw/zinc/46/93/44/523469344.db2.gz ZGUZPZYNZBZJJN-XOFWUJAUSA-N 0 0 495.988 5.522 50 30 JKEARN COc1ccc(/N=C2\S/C(=C\c3sccc3C)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000002141670 523470110 /nfs/dbraw/zinc/47/01/10/523470110.db2.gz DRJYZAGYFMXVFK-AHHHDHMGSA-N 0 0 473.623 6.393 50 30 JKEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018113959 523470706 /nfs/dbraw/zinc/47/07/06/523470706.db2.gz KFQMDZLJPYPBLR-MLNTVTBVSA-N 0 0 491.588 5.612 50 30 JKEARN COc1ccc(Br)c(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)c1 ZINC000015016508 523479042 /nfs/dbraw/zinc/47/90/42/523479042.db2.gz SDXYAASVGDSDNN-SXGWCWSVSA-N 0 0 454.798 6.015 50 30 JKEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3OC)ccc2C1=O ZINC000009216293 523488695 /nfs/dbraw/zinc/48/86/95/523488695.db2.gz AHTRSSNBVAXPHQ-UUYOSTAYSA-N 0 0 481.298 5.302 50 30 JKEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O ZINC000002426726 523490052 /nfs/dbraw/zinc/49/00/52/523490052.db2.gz DABLHFGWPJIGSW-FMCGGJTJSA-N 0 0 495.325 5.196 50 30 JKEARN COc1ccc(Br)cc1CN=Nc1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000009280231 523492043 /nfs/dbraw/zinc/49/20/43/523492043.db2.gz VKFKSDGKXZSABP-ODCIPOBUSA-N 0 0 457.180 6.334 50 30 JKEARN COc1ccc(Br)cc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000008694736 523492550 /nfs/dbraw/zinc/49/25/50/523492550.db2.gz KWMPPQRDTZYCEK-MFKUBSTISA-N 0 0 490.365 5.576 50 30 JKEARN COc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000016293876 523510540 /nfs/dbraw/zinc/51/05/40/523510540.db2.gz HYABGUXORPUNIP-QHCPKHFHSA-N 0 0 495.417 5.700 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009861067 523561723 /nfs/dbraw/zinc/56/17/23/523561723.db2.gz CDPOELJQZNEAHT-QHCPKHFHSA-N 0 0 492.369 5.279 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000016247217 523561816 /nfs/dbraw/zinc/56/18/16/523561816.db2.gz VFCJQLGBMXXXKI-VPUSJEBWSA-N 0 0 499.563 5.032 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000033534143 523562384 /nfs/dbraw/zinc/56/23/84/523562384.db2.gz LBMGKHRGLUMANQ-QHCPKHFHSA-N 0 0 482.363 5.823 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000009235632 523563213 /nfs/dbraw/zinc/56/32/13/523563213.db2.gz KPMMGPZCUMRVSG-QFIPXVFZSA-N 0 0 483.351 5.484 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009334034 523563247 /nfs/dbraw/zinc/56/32/47/523563247.db2.gz SYLYYWCUJAKFLI-RUZDIDTESA-N 0 0 470.569 5.475 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c(C)[nH]c4ccccc43)[C@@H]2c2ccccc2F)cc1 ZINC000001445767 523563262 /nfs/dbraw/zinc/56/32/62/523563262.db2.gz WKTMXEFUQNNNRM-AREMUKBSSA-N 0 0 484.527 5.445 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)c(C)c1 ZINC000009235633 523563479 /nfs/dbraw/zinc/56/34/79/523563479.db2.gz KPMMGPZCUMRVSG-JOCHJYFZSA-N 0 0 483.351 5.484 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1F ZINC000016731161 523564454 /nfs/dbraw/zinc/56/44/54/523564454.db2.gz OUNGJPRFYGQRGP-DEOSSOPVSA-N 0 0 460.505 5.131 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009356967 523565295 /nfs/dbraw/zinc/56/52/95/523565295.db2.gz SSFSRPUTMMMCQF-FQEVSTJZSA-N 0 0 458.297 5.374 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccc(F)c2)cc1 ZINC000009065096 523569813 /nfs/dbraw/zinc/56/98/13/523569813.db2.gz IVROCOBORYQCSU-HSZRJFAPSA-N 0 0 488.540 5.844 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000009186482 523569976 /nfs/dbraw/zinc/56/99/76/523569976.db2.gz YPGHBISAHNBGQA-LJQANCHMSA-N 0 0 499.386 5.314 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009301873 523570070 /nfs/dbraw/zinc/57/00/70/523570070.db2.gz RGHMHCLORAXQGZ-QFIPXVFZSA-N 0 0 476.598 5.849 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009471312 523570384 /nfs/dbraw/zinc/57/03/84/523570384.db2.gz NYOJRZMDBJEYKG-HSZRJFAPSA-N 0 0 476.960 5.824 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)cc1C ZINC000009477310 523570475 /nfs/dbraw/zinc/57/04/75/523570475.db2.gz AFIKKWCIRVGYIW-OAQYLSRUSA-N 0 0 460.511 5.298 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009008681 523570559 /nfs/dbraw/zinc/57/05/59/523570559.db2.gz YJIHWZSZFUYSIK-DEOSSOPVSA-N 0 0 484.577 6.013 50 30 JKEARN COc1ccc(C(=O)CSc2nc3n(n2)[C@@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000020850327 523590922 /nfs/dbraw/zinc/59/09/22/523590922.db2.gz ABKOJUXVBJRSDV-QHCPKHFHSA-N 0 0 492.576 5.059 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2cccc(C)c2C)c1C ZINC000032972140 523638993 /nfs/dbraw/zinc/63/89/93/523638993.db2.gz ZFKSGRNBWXNCAE-UHFFFAOYSA-N 0 0 482.426 5.297 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000020406827 523661933 /nfs/dbraw/zinc/66/19/33/523661933.db2.gz XQGNXCNTKJGAAO-DRAMBROLSA-N 0 0 492.399 5.092 50 30 JKEARN CN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000012374279 523671673 /nfs/dbraw/zinc/67/16/73/523671673.db2.gz ZTJOPTYFQIPKPQ-AYJRXSIJSA-N 0 0 497.418 5.001 50 30 JKEARN CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000004107871 523674647 /nfs/dbraw/zinc/67/46/47/523674647.db2.gz UFZZZVGAGHZUOV-SIERLANPSA-N 0 0 455.914 5.963 50 30 JKEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000009264355 523679252 /nfs/dbraw/zinc/67/92/52/523679252.db2.gz YDYYGRJWJXUCFF-VKGTZQKMSA-N 0 0 480.520 6.096 50 30 JKEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 ZINC000009264353 523679474 /nfs/dbraw/zinc/67/94/74/523679474.db2.gz YDYYGRJWJXUCFF-WHLCRQNOSA-N 0 0 480.520 6.096 50 30 JKEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1c(C)nn(Cc2ccccc2)c1C ZINC000009292878 523707935 /nfs/dbraw/zinc/70/79/35/523707935.db2.gz VQSVMPDVTSJZJS-OKCVXOCRSA-N 0 0 461.573 5.538 50 30 JKEARN CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O ZINC000002116404 523739069 /nfs/dbraw/zinc/73/90/69/523739069.db2.gz YBQFPEDZLHIDPP-UHFFFAOYSA-N 0 0 498.000 5.151 50 30 JKEARN COc1ccc(C(=O)Oc2ccc([C@H]3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2)cc1 ZINC000009425280 523773631 /nfs/dbraw/zinc/77/36/31/523773631.db2.gz JSCOTZHDMRVFOS-HHHXNRCGSA-N 0 0 468.553 6.136 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 ZINC000009423903 523774491 /nfs/dbraw/zinc/77/44/91/523774491.db2.gz SGDFWDUNCQGOIP-BRJLIKDPSA-N 0 0 455.466 5.031 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)cc1OC ZINC000009159404 523774698 /nfs/dbraw/zinc/77/46/98/523774698.db2.gz OQAIAQPEHGTXLQ-YVNNLAQVSA-N 0 0 471.292 5.846 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(SC)cc3)C(C#N)(C#N)[C@H]3c4ccccc4C=CN32)cc1 ZINC000016034457 523778168 /nfs/dbraw/zinc/77/81/68/523778168.db2.gz NZRADQQRTGLGJU-UNCTUWKVSA-N 0 0 477.589 5.827 50 30 JKEARN COCCN1C(=O)/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)S/C1=N\c1ccccc1 ZINC000008722197 523787969 /nfs/dbraw/zinc/78/79/69/523787969.db2.gz ZVQDSMZPQCHCJV-PXFLKNCJSA-N 0 0 471.003 6.335 50 30 JKEARN COCCN1C(=O)C(=Nc2ccc(Br)cc2)C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000012417927 523791614 /nfs/dbraw/zinc/79/16/14/523791614.db2.gz DAMYTUBALRLEGS-XMMPIXPASA-N 0 0 491.385 5.228 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009380682 523793045 /nfs/dbraw/zinc/79/30/45/523793045.db2.gz PMZPGJDOEHIFFN-JOCHJYFZSA-N 0 0 492.399 5.561 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009086113 523793413 /nfs/dbraw/zinc/79/34/13/523793413.db2.gz QWMQMOQLOUBBSC-VWLOTQADSA-N 0 0 473.525 5.021 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000004019580 523794726 /nfs/dbraw/zinc/79/47/26/523794726.db2.gz PPSTTYVKXIGLTN-QYBDOPJKSA-N 0 0 485.536 5.027 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000004019577 523795713 /nfs/dbraw/zinc/79/57/13/523795713.db2.gz PPSTTYVKXIGLTN-WXTAPIANSA-N 0 0 485.536 5.027 50 30 JKEARN CC[C@H](C(=O)Nc1c(F)c(F)cc(F)c1F)n1c2cc(C)c(C)cc2nc(C(F)(F)F)c1=O ZINC000033251155 523797888 /nfs/dbraw/zinc/79/78/88/523797888.db2.gz WFZFZCYEALLDOE-CYBMUJFWSA-N 0 0 475.364 5.178 50 30 JKEARN COc1ccc(C)cc1NC=C1C(=O)c2sccc2N(Cc2ccc(Cl)cc2)S1(=O)=O ZINC000020575766 523816790 /nfs/dbraw/zinc/81/67/90/523816790.db2.gz CWQOLBZHXJRRGN-NDENLUEZSA-N 0 0 474.991 5.205 50 30 JKEARN CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3cccc(Br)c3)=C1NC2=O ZINC000001797757 523851664 /nfs/dbraw/zinc/85/16/64/523851664.db2.gz UAIGPPDUIIEJDW-UHFFFAOYSA-N 0 0 465.372 5.388 50 30 JKEARN CCc1ccc(/N=C2/S/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C(=O)N2C)cc1 ZINC000012466019 523875544 /nfs/dbraw/zinc/87/55/44/523875544.db2.gz HQEFJBCGMVDBJI-JMCHZZBBSA-N 0 0 458.583 6.070 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3cc(Cl)cc(OC)c3O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002081781 523875558 /nfs/dbraw/zinc/87/55/58/523875558.db2.gz AWKWLEDSRFRPGE-GDXYPYGWSA-N 0 0 493.028 6.988 50 30 JKEARN CCc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OCc4ccccc4)c(OC)c3)NC2=O)cc1 ZINC000011690587 523951555 /nfs/dbraw/zinc/95/15/55/523951555.db2.gz IIIKDZDCBPDQEO-GLYRRZRCSA-N 0 0 473.598 5.001 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1F ZINC000002757292 523968751 /nfs/dbraw/zinc/96/87/51/523968751.db2.gz WFRKCJJZTFUDRP-XDHUDOTRSA-N 0 0 469.940 5.030 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002731757 523969529 /nfs/dbraw/zinc/96/95/29/523969529.db2.gz OPXBRSOAOXODSF-HOYKHHGWSA-N 0 0 469.940 5.030 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)s1 ZINC000009805140 523969915 /nfs/dbraw/zinc/96/99/15/523969915.db2.gz JLJWLWMZRGTTGP-GYCJOSAFSA-N 0 0 472.006 5.261 50 30 JKEARN CCc1ccc(NC(=S)N/N=C2/CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)cc1 ZINC000033096911 523993596 /nfs/dbraw/zinc/99/35/96/523993596.db2.gz XVHQJPPINNMTAO-JVCXMKTPSA-N 0 0 473.642 6.388 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000035973823 524006616 /nfs/dbraw/zinc/00/66/16/524006616.db2.gz OSYCOFVSIRMMKT-YNCULORESA-N 0 0 495.619 6.552 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000002775757 524006804 /nfs/dbraw/zinc/00/68/04/524006804.db2.gz BUPHCGUYSWBRJK-XOETXKDRSA-N 0 0 493.987 5.772 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 ZINC000000648386 524006852 /nfs/dbraw/zinc/00/68/52/524006852.db2.gz RXCFHWNLYBTDER-BJFGDUBASA-N 0 0 493.575 5.546 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000020058032 524006886 /nfs/dbraw/zinc/00/68/86/524006886.db2.gz WREMQRJLUMVNCI-BIUIGEDTSA-N 0 0 465.977 5.749 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 ZINC000033930669 524006982 /nfs/dbraw/zinc/00/69/82/524006982.db2.gz QYQMXLBPSRINPT-CTFOTTMXSA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(Cl)c1 ZINC000035973807 524006991 /nfs/dbraw/zinc/00/69/91/524006991.db2.gz RYCXKTQRCATCCL-OKDKDVNESA-N 0 0 484.423 6.697 50 30 JKEARN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000004097723 524012080 /nfs/dbraw/zinc/01/20/80/524012080.db2.gz JFACETXYABVHFD-WXPPGMDDSA-N 0 0 464.646 6.786 50 30 biogenic,in-vitro JKEARN COC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000035570707 524017991 /nfs/dbraw/zinc/01/79/91/524017991.db2.gz ZSKIWSWEZHHVGY-NFIOXRDUSA-N 0 0 482.705 6.709 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3OC)S/C2=N\c2ccccc2F)cc1 ZINC000009113019 524019710 /nfs/dbraw/zinc/01/97/10/524019710.db2.gz FEWCDUOIAMDRET-SBGXGKRISA-N 0 0 493.560 5.003 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000009846410 524020639 /nfs/dbraw/zinc/02/06/39/524020639.db2.gz BHONTNUCHXCQBJ-YRUIYKTESA-N 0 0 497.979 5.648 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 ZINC000009846431 524020694 /nfs/dbraw/zinc/02/06/94/524020694.db2.gz ULZXDWSYTMQDQD-CSGLMTGXSA-N 0 0 473.598 5.473 50 30 JKEARN CN1Cc2c(c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc2N2CCOCC2)CC1(C)C ZINC000012384529 524027244 /nfs/dbraw/zinc/02/72/44/524027244.db2.gz LXWVGFIJAOPRHY-UHFFFAOYSA-N 0 0 477.461 5.155 50 30 JKEARN CN1c2ccc(Br)cc2C(=C2SC(=Nc3ccc(Br)cc3)NC2=O)C1=O ZINC000015015616 524031931 /nfs/dbraw/zinc/03/19/31/524031931.db2.gz FZBRAWHNWIAZQT-PFONDFGASA-N 0 0 493.180 5.290 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006197654 524033856 /nfs/dbraw/zinc/03/38/56/524033856.db2.gz WQWITAFJIDRQQV-AREMUKBSSA-N 0 0 459.586 5.475 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000009272672 524033860 /nfs/dbraw/zinc/03/38/60/524033860.db2.gz DIPOGDLFCOBAJA-HHHXNRCGSA-N 0 0 485.580 5.361 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 ZINC000009354088 524033996 /nfs/dbraw/zinc/03/39/96/524033996.db2.gz SKNLQBZSCNXVPH-HFJWLAOPSA-N 0 0 453.538 5.351 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000029491895 524034325 /nfs/dbraw/zinc/03/43/25/524034325.db2.gz CFLMYEVNSQZEFB-PKAZHMFMSA-N 0 0 495.554 5.716 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)CCCCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000018177351 524035108 /nfs/dbraw/zinc/03/51/08/524035108.db2.gz OAARNIBUTBVVAH-MKYUKRCKSA-N 0 0 456.630 6.308 50 30 JKEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000012524599 524035118 /nfs/dbraw/zinc/03/51/18/524035118.db2.gz RNULFFDJGGHUOI-JLPGSUDCSA-N 0 0 466.990 5.635 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccccc2Cl)N(c2ccc(O)cc2)C1=O ZINC000004109145 524036076 /nfs/dbraw/zinc/03/60/76/524036076.db2.gz NCCCJDMSNAKVJN-JXAXBCJLSA-N 0 0 465.987 6.224 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc(C(F)(F)F)c2)N(c2ccc(O)cc2)C1=O ZINC000004109156 524036087 /nfs/dbraw/zinc/03/60/87/524036087.db2.gz KAQDZKVTAXWLJU-GALLXPHZSA-N 0 0 499.539 6.590 50 30 JKEARN CCc1ccc([C@@H]2N=C(Nc3nc4ccccc4s3)NC(C)=C2C(=O)c2ccccc2)cc1 ZINC000019921287 524040393 /nfs/dbraw/zinc/04/03/93/524040393.db2.gz NWSIVZRSTZOAEN-DEOSSOPVSA-N 0 0 452.583 6.128 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424698 524052371 /nfs/dbraw/zinc/05/23/71/524052371.db2.gz UODSKSSZYPDBHY-WINIVTDRSA-N 0 0 467.565 5.393 50 30 JKEARN COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)cc(-c3cccs3)c2C#N)cc1 ZINC000008451075 524053409 /nfs/dbraw/zinc/05/34/09/524053409.db2.gz FCMPDIBNLHZMBA-UHFFFAOYSA-N 0 0 471.607 5.766 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccccc3F)sc2c1 ZINC000009329217 524060166 /nfs/dbraw/zinc/06/01/66/524060166.db2.gz HERANXRCFFGDAN-HSZRJFAPSA-N 0 0 488.540 5.789 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000008996303 524060245 /nfs/dbraw/zinc/06/02/45/524060245.db2.gz CFABRAFHUPZURQ-HSZRJFAPSA-N 0 0 498.560 5.428 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3F)sc2c1 ZINC000009435420 524060437 /nfs/dbraw/zinc/06/04/37/524060437.db2.gz MVGTZUHHPGKYMK-HSZRJFAPSA-N 0 0 472.541 6.089 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943126 524071281 /nfs/dbraw/zinc/07/12/81/524071281.db2.gz AONSQDQWQUIATH-UHFFFAOYSA-N 0 0 489.417 5.933 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943175 524071299 /nfs/dbraw/zinc/07/12/99/524071299.db2.gz RSILGLGYHOLRJZ-UHFFFAOYSA-N 0 0 467.573 5.129 50 30 JKEARN Cc1ccc2occ([C@H]3C(C(=O)OCCc4ccccc4)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000008854965 524098547 /nfs/dbraw/zinc/09/85/47/524098547.db2.gz IXKFSBNKDQVWAY-MHZLTWQESA-N 0 0 497.591 5.491 50 30 JKEARN Cc1ccc2occ([C@@H]3C(C(=O)OC4CCCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000008854807 524098842 /nfs/dbraw/zinc/09/88/42/524098842.db2.gz NKSCXPSHPDHKLF-RUZDIDTESA-N 0 0 475.585 5.581 50 30 JKEARN Cc1ccc2sc(-c3ccc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)cc3)nc2c1 ZINC000003083297 524099095 /nfs/dbraw/zinc/09/90/95/524099095.db2.gz IZYJERZXPOBSFL-JFLMPSFJSA-N 0 0 473.395 8.045 50 30 JKEARN Cc1ccc2occ([C@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000000801157 524099370 /nfs/dbraw/zinc/09/93/70/524099370.db2.gz FUCISFGNDJIQEK-DEOSSOPVSA-N 0 0 461.558 5.191 50 30 biogenic JKEARN COc1cccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000012416347 524108050 /nfs/dbraw/zinc/10/80/50/524108050.db2.gz KCWKOCBFUFAVRI-WXTAPIANSA-N 0 0 488.584 5.896 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000000717663 524109335 /nfs/dbraw/zinc/10/93/35/524109335.db2.gz GGPVWUFBIMLXHP-AVRWGWEMSA-N 0 0 463.599 5.604 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1 ZINC000001204485 524109792 /nfs/dbraw/zinc/10/97/92/524109792.db2.gz XWGUQDPBSHLKEI-NFQMXDRXSA-N 0 0 492.015 6.196 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2C(F)(F)F)cc1 ZINC000000710634 524110315 /nfs/dbraw/zinc/11/03/15/524110315.db2.gz QGNWNTAXJIVLHI-QHCPKHFHSA-N 0 0 471.475 5.425 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 ZINC000009020146 524110485 /nfs/dbraw/zinc/11/04/85/524110485.db2.gz GJZPHOVOTOVOIR-WVXBCFDCSA-N 0 0 478.592 6.314 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(F)cc4)C3)[C@H]2c2ccncc2)cc1 ZINC000020375254 524110550 /nfs/dbraw/zinc/11/05/50/524110550.db2.gz MVDBHVWUORGHKF-DWACAAAGSA-N 0 0 498.554 5.334 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000009174712 524111246 /nfs/dbraw/zinc/11/12/46/524111246.db2.gz HXDYHADHSYFBPH-HXUWFJFHSA-N 0 0 492.578 5.466 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000016736609 524112136 /nfs/dbraw/zinc/11/21/36/524112136.db2.gz BESAIIZVOOOXJN-JOCHJYFZSA-N 0 0 471.538 5.100 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(Cl)c4)nn32)c1OC ZINC000009731828 524112350 /nfs/dbraw/zinc/11/23/50/524112350.db2.gz NPBNLEQEBPKKEI-OAQYLSRUSA-N 0 0 464.953 5.274 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(C)s2)c1 ZINC000009246584 524113771 /nfs/dbraw/zinc/11/37/71/524113771.db2.gz LPLIEVJQPPVUTM-CCLHPLFOSA-N 0 0 495.641 5.395 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccs2)c1 ZINC000000729669 524114553 /nfs/dbraw/zinc/11/45/53/524114553.db2.gz GFCAWCOILOJCFU-HFJWLAOPSA-N 0 0 463.599 5.604 50 30 JKEARN COc1cccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)c1 ZINC000009128923 524114618 /nfs/dbraw/zinc/11/46/18/524114618.db2.gz ZNHJREAMNFIKPS-QFIPXVFZSA-N 0 0 457.570 5.496 50 30 JKEARN Cc1ccc(C)c(NC(=NC(=O)c2cccc(Br)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943336 524117189 /nfs/dbraw/zinc/11/71/89/524117189.db2.gz GDBZRZHTFQODQI-UHFFFAOYSA-N 0 0 489.417 5.988 50 30 JKEARN COc1ccc(COc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccc(OC)cc24)C3=O)cc1 ZINC000009422763 524118765 /nfs/dbraw/zinc/11/87/65/524118765.db2.gz IEOKURGILLLIKD-LGJNPRDNSA-N 0 0 455.510 5.699 50 30 JKEARN Cc1ccc(C)c(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1 ZINC000020575739 524120363 /nfs/dbraw/zinc/12/03/63/524120363.db2.gz XVVVKFYBIMSCFX-NDENLUEZSA-N 0 0 458.992 5.505 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4cccc(C)c4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009942545 524135964 /nfs/dbraw/zinc/13/59/64/524135964.db2.gz PUORLTDJAWZPQH-QFIPXVFZSA-N 0 0 487.625 5.992 50 30 JKEARN Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)c1 ZINC000016805393 524137519 /nfs/dbraw/zinc/13/75/19/524137519.db2.gz FPFBWKVRGYZIGL-UHFFFAOYSA-N 0 0 475.923 6.640 50 30 JKEARN Cc1ccc(C)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1 ZINC000021722188 524147613 /nfs/dbraw/zinc/14/76/13/524147613.db2.gz YPHKHLDQQSESAN-AREMUKBSSA-N 0 0 455.558 6.745 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)c1 ZINC000004108263 524155742 /nfs/dbraw/zinc/15/57/42/524155742.db2.gz WAJVNGFWFPRMBJ-NPGCFZLRSA-N 0 0 470.063 6.955 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000010013585 524169552 /nfs/dbraw/zinc/16/95/52/524169552.db2.gz NETSHIJARFEVOU-KMRXNPHXSA-N 0 0 482.555 5.835 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000009065142 524170104 /nfs/dbraw/zinc/17/01/04/524170104.db2.gz VONNEBMXULZZCQ-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000009271191 524170737 /nfs/dbraw/zinc/17/07/37/524170737.db2.gz YKPUHPBCGLFMRJ-IBGZPJMESA-N 0 0 484.961 5.213 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000001456271 524172065 /nfs/dbraw/zinc/17/20/65/524172065.db2.gz BKATUEUKQNGGGU-KOSHJBKYSA-N 0 0 451.588 5.318 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000009008433 524173081 /nfs/dbraw/zinc/17/30/81/524173081.db2.gz UZLWULDQUMQALC-QFIPXVFZSA-N 0 0 486.549 5.405 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@H]3c2ccc(C)s2)c1 ZINC000009246588 524173813 /nfs/dbraw/zinc/17/38/13/524173813.db2.gz LPLIEVJQPPVUTM-NFQMXDRXSA-N 0 0 495.641 5.395 50 30 JKEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2c(n1)onc2-c1ccccc1 ZINC000013641689 524189262 /nfs/dbraw/zinc/18/92/62/524189262.db2.gz UNLHKJVPYHSOBN-QGZVFWFLSA-N 0 0 470.598 6.535 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009942556 524189582 /nfs/dbraw/zinc/18/95/82/524189582.db2.gz MZJZWBFIIOTSSM-JOCHJYFZSA-N 0 0 487.625 5.580 50 30 JKEARN Cc1ccc(C)c(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c1 ZINC000021356352 524191182 /nfs/dbraw/zinc/19/11/82/524191182.db2.gz LFMJCMYGBYYBQY-VWLOTQADSA-N 0 0 464.612 5.734 50 30 JKEARN COc1ccc(Cl)cc1NC(=NCCc1c[nH]c2ccccc12)NC(=O)c1cccs1 ZINC000032943292 524192815 /nfs/dbraw/zinc/19/28/15/524192815.db2.gz NAKAVZQFEDFVKK-UHFFFAOYSA-N 0 0 452.967 5.141 50 30 JKEARN COc1ccc(Cl)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1C1CCCCC1 ZINC000004108376 524193797 /nfs/dbraw/zinc/19/37/97/524193797.db2.gz KQUMVVSEZXUJJI-NPGCFZLRSA-N 0 0 486.062 6.655 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(F)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943299 524217265 /nfs/dbraw/zinc/21/72/65/524217265.db2.gz GKTBEPHXHGYNDZ-UHFFFAOYSA-N 0 0 464.928 5.410 50 30 JKEARN Cc1ccc(C2=NN(C(=O)CSc3nc4ccccc4n3CCC#N)[C@@H](c3ccco3)C2)cc1 ZINC000009120735 524231949 /nfs/dbraw/zinc/23/19/49/524231949.db2.gz UUQJKRQIZRWJIB-HSZRJFAPSA-N 0 0 469.570 5.321 50 30 JKEARN Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(Br)cc2)[C@@]1(C)Cc1ccccc1 ZINC000003108730 524245794 /nfs/dbraw/zinc/24/57/94/524245794.db2.gz QRSXHWSYLQOPGK-VWLOTQADSA-N 0 0 478.459 6.492 50 30 JKEARN COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(S[C@@H](C)C(=O)Nc2ccccc2C)c1C#N ZINC000006246182 524266720 /nfs/dbraw/zinc/26/67/20/524266720.db2.gz AQSOFUOBJSKJPE-NRFANRHFSA-N 0 0 493.632 7.032 50 30 JKEARN Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N ZINC000006443281 524283188 /nfs/dbraw/zinc/28/31/88/524283188.db2.gz RCWVOORJTBTOGR-UHFFFAOYSA-N 0 0 493.588 6.364 50 30 JKEARN COc1ccccc1-n1c(=O)c2c(nc1N/N=C/c1ccncc1)-c1ccccc1CC21CCCCC1 ZINC000012437046 524298716 /nfs/dbraw/zinc/29/87/16/524298716.db2.gz SPGJWENIEFUJJO-UZWMFBFFSA-N 0 0 491.595 5.507 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O ZINC000009209481 524315975 /nfs/dbraw/zinc/31/59/75/524315975.db2.gz ZKOUELAUSIZJLI-MUYCYJOBSA-N 0 0 489.527 7.205 50 30 JKEARN COc1ccccc1/C=C1\Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O ZINC000009419560 524323104 /nfs/dbraw/zinc/32/31/04/524323104.db2.gz KAGDGHGJBSGRGV-IMRQLAEWSA-N 0 0 463.489 6.649 50 30 JKEARN COc1ccccc1/N=C1\S/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)C(=O)N1c1ccccc1OC ZINC000009907449 524328642 /nfs/dbraw/zinc/32/86/42/524328642.db2.gz OXPIWPQHFUTGHX-JWMLTMDESA-N 0 0 491.525 5.429 50 30 JKEARN COc1ccccc1C(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1cc(F)cc(F)c1 ZINC000022710398 524345242 /nfs/dbraw/zinc/34/52/42/524345242.db2.gz ZSVFEPGIFHWGSH-RKOGDMNLSA-N 0 0 474.507 6.040 50 30 JKEARN Cc1ccc(CN(C(=O)c2ccc(C#N)cc2)c2cccc(CC(=O)N(C)Cc3ccccc3)c2)cc1 ZINC000037601764 524359083 /nfs/dbraw/zinc/35/90/83/524359083.db2.gz LSVMTDJMUIPIIB-UHFFFAOYSA-N 0 0 487.603 5.915 50 30 JKEARN Cc1cc(C)cc(/N=C2\S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2c2cc(C)cc(C)c2)c1 ZINC000002086943 524361231 /nfs/dbraw/zinc/36/12/31/524361231.db2.gz OOJBKVSXZCQMSW-XTGJVPKCSA-N 0 0 491.012 7.111 50 30 JKEARN COc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943397 524378960 /nfs/dbraw/zinc/37/89/60/524378960.db2.gz DEMCBNSLQKAHEO-UHFFFAOYSA-N 0 0 490.007 5.337 50 30 JKEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1Cl ZINC000020575792 524379489 /nfs/dbraw/zinc/37/94/89/524379489.db2.gz AAMLXMVCPOTLPF-ODLFYWEKSA-N 0 0 478.954 5.035 50 30 JKEARN COc1ccc(N2C(=N/c3ccccc3)/C(=N/c3ccccc3)S/C2=N\C(=S)N(C)C)cc1 ZINC000002122650 524382825 /nfs/dbraw/zinc/38/28/25/524382825.db2.gz GWXBFYOYBZHCNH-BNGZWGGHSA-N 0 0 473.627 5.911 50 30 JKEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009370543 524385691 /nfs/dbraw/zinc/38/56/91/524385691.db2.gz HWZLJUWDSVYFTB-HSZRJFAPSA-N 0 0 479.916 5.149 50 30 JKEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009370544 524386411 /nfs/dbraw/zinc/38/64/11/524386411.db2.gz HWZLJUWDSVYFTB-QHCPKHFHSA-N 0 0 479.916 5.149 50 30 JKEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009334028 524386507 /nfs/dbraw/zinc/38/65/07/524386507.db2.gz TXBYZDKLEHPSQV-OAQYLSRUSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccc(N2C(=O)CC[C@]2(C#N)c2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000012420826 524388364 /nfs/dbraw/zinc/38/83/64/524388364.db2.gz YHMLEXMSOVCTMX-VWLOTQADSA-N 0 0 477.358 5.583 50 30 JKEARN C[C@@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@@H]1C ZINC000009087616 524391364 /nfs/dbraw/zinc/39/13/64/524391364.db2.gz LLHBYJHDXPSLDI-WTXIOZGVSA-N 0 0 494.529 5.167 50 30 JKEARN COc1ccc(N2C(=O)C[C@H](SC(=NCc3ccc(Cl)cc3)Nc3ccc(F)cc3)C2=O)cc1 ZINC000015658830 524392831 /nfs/dbraw/zinc/39/28/31/524392831.db2.gz NIYQWXCGPCYAIY-QFIPXVFZSA-N 0 0 497.979 5.330 50 30 JKEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(Cl)cc2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729032 524410218 /nfs/dbraw/zinc/41/02/18/524410218.db2.gz JUZZBUDZIPCWOA-UHFFFAOYSA-N 0 0 478.999 5.522 50 30 JKEARN Cc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)c1 ZINC000021722234 524428209 /nfs/dbraw/zinc/42/82/09/524428209.db2.gz OGUTZZGKNCAJIK-SANMLTNESA-N 0 0 471.626 7.213 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3ncnc4sc(-c5ccccc5)cc43)sc2C1 ZINC000002087897 524432966 /nfs/dbraw/zinc/43/29/66/524432966.db2.gz DFSYFMVHIGEUCE-AWEZNQCLSA-N 0 0 476.652 6.147 50 30 JKEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)c1 ZINC000009424430 524433332 /nfs/dbraw/zinc/43/33/32/524433332.db2.gz FFCOWNWVAYOWEQ-IPPBACCNSA-N 0 0 468.948 5.571 50 30 JKEARN Cc1ccc(CN2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(F)c3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000009775629 524435180 /nfs/dbraw/zinc/43/51/80/524435180.db2.gz MEYZGWDYKHMMHH-UHFFFAOYSA-N 0 0 471.616 7.020 50 30 JKEARN COc1ccc(N2CCN(c3oc(C(c4ccccc4)c4ccccc4)nc3C#N)CC2)cc1 ZINC000027562305 524438342 /nfs/dbraw/zinc/43/83/42/524438342.db2.gz ZWPXGJJJAUBUQP-UHFFFAOYSA-N 0 0 450.542 5.062 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccnc3)cc2)c1 ZINC000009460934 524447800 /nfs/dbraw/zinc/44/78/00/524447800.db2.gz CQHPUFQAHCGOAJ-HHHXNRCGSA-N 0 0 491.547 5.143 50 30 JKEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccccc3Br)S2(=O)=O)cc1 ZINC000020575720 524485906 /nfs/dbraw/zinc/48/59/06/524485906.db2.gz MUEUJTBQDHJRQZ-UNOMPAQXSA-N 0 0 489.416 5.305 50 30 JKEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccc(Oc4ccccc4)cc3)S2(=O)=O)cc1 ZINC000020558812 524486182 /nfs/dbraw/zinc/48/61/82/524486182.db2.gz BCEWTNWMIIBBKC-TURZUDJPSA-N 0 0 496.588 6.274 50 30 JKEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3ccc(Br)cc3)S2(=O)=O)cc1 ZINC000020558816 524486630 /nfs/dbraw/zinc/48/66/30/524486630.db2.gz HOTGGXUMVXLANS-HYARGMPZSA-N 0 0 483.387 5.244 50 30 JKEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3ccc(Br)cc3)S2(=O)=O)cc1 ZINC000020575676 524486640 /nfs/dbraw/zinc/48/66/40/524486640.db2.gz SKNLVDICIVPKRA-UNOMPAQXSA-N 0 0 489.416 5.305 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(Cl)cc3Cl)nc(Nc3ccccc3)n2)n1 ZINC000008872087 524498009 /nfs/dbraw/zinc/49/80/09/524498009.db2.gz UERFTAWOZMVFKD-WYMPLXKRSA-N 0 0 453.337 5.171 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000008448586 524508122 /nfs/dbraw/zinc/50/81/22/524508122.db2.gz RRHRQJOGMIQELQ-UHFFFAOYSA-N 0 0 469.541 6.166 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)c1C ZINC000032943444 524528730 /nfs/dbraw/zinc/52/87/30/524528730.db2.gz DAMAKIBTMJFIIO-UHFFFAOYSA-N 0 0 453.590 5.291 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)c1C ZINC000032943449 524529257 /nfs/dbraw/zinc/52/92/57/524529257.db2.gz QKVZMYHBXHOUNS-UHFFFAOYSA-N 0 0 489.417 5.988 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2cccc(Br)c2)NCCc2c[nH]c3ccccc23)c1C ZINC000032943454 524529511 /nfs/dbraw/zinc/52/95/11/524529511.db2.gz WJBXJRDGDPBZID-UHFFFAOYSA-N 0 0 489.417 5.988 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc(C)c(C)c2)c1 ZINC000013286056 524531434 /nfs/dbraw/zinc/53/14/34/524531434.db2.gz XUGGSCIAPARYNN-SCMILFJUSA-N 0 0 457.624 6.791 50 30 JKEARN Cc1cccc(N2C(=O)c3ccccc3/C(=C\c3cn(CCC#N)nc3-c3ccccc3)C2=O)c1 ZINC000033434442 524534834 /nfs/dbraw/zinc/53/48/34/524534834.db2.gz OPFJMWBCNIVTDM-NLRVBDNBSA-N 0 0 458.521 5.500 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 ZINC000009264410 524560760 /nfs/dbraw/zinc/56/07/60/524560760.db2.gz YPKHCSOWYPCLQL-XDBZFTIUSA-N 0 0 495.535 6.487 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c(OC)c1 ZINC000021356036 524560819 /nfs/dbraw/zinc/56/08/19/524560819.db2.gz VYCHCGFNLYICGH-VWLOTQADSA-N 0 0 475.570 5.978 50 30 JKEARN Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccc(Cl)cc23)NC(=S)Nc2ccccc2C)n1 ZINC000009290880 524575840 /nfs/dbraw/zinc/57/58/40/524575840.db2.gz ZEYMNJWUPJTPIS-UHFFFAOYSA-N 0 0 492.052 5.343 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)C=Cc2ccc(Cl)cc2)n1 ZINC000014671508 524576384 /nfs/dbraw/zinc/57/63/84/524576384.db2.gz YIDXBTUYTSJNHP-FMIVXFBMSA-N 0 0 472.980 5.068 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)c2ccc(-c3ccccc3)cc2)n1 ZINC000014671504 524577578 /nfs/dbraw/zinc/57/75/78/524577578.db2.gz GMGNBRARHJZQEP-UHFFFAOYSA-N 0 0 488.595 5.682 50 30 JKEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCc2c[nH]c3ccccc23)n1 ZINC000018081761 524577849 /nfs/dbraw/zinc/57/78/49/524577849.db2.gz DTCTTZBPIWZIOC-UHFFFAOYSA-N 0 0 468.605 5.313 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Br)c2)n1 ZINC000004133487 524580066 /nfs/dbraw/zinc/58/00/66/524580066.db2.gz WZJNZTYDUDVWBF-QFIPXVFZSA-N 0 0 480.406 5.395 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Cl)c2Cl)n1 ZINC000019927429 524581356 /nfs/dbraw/zinc/58/13/56/524581356.db2.gz VBKQWNJHOPKVML-OAQYLSRUSA-N 0 0 470.400 5.940 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000006137154 524584554 /nfs/dbraw/zinc/58/45/54/524584554.db2.gz CUWAFTHHWNTNDW-HSZRJFAPSA-N 0 0 495.417 5.700 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 ZINC000006137213 524585405 /nfs/dbraw/zinc/58/54/05/524585405.db2.gz UXYPTPOYWWBDJW-JOCHJYFZSA-N 0 0 467.363 5.064 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3cc(OC)ccc3OC)sc3c2CC[C@H](C)C3)cc1 ZINC000009907675 524619844 /nfs/dbraw/zinc/61/98/44/524619844.db2.gz NDYYOGGZMXSUEZ-ZXSUQFSISA-N 0 0 464.587 5.902 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3cccc(F)c3)sc3c2CC[C@H](C(C)(C)C)C3)cc1Cl ZINC000009907622 524620040 /nfs/dbraw/zinc/62/00/40/524620040.db2.gz DJMPNYPCKNEWAY-ZTCTXGLISA-N 0 0 499.051 7.703 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3cc(OC)c(OC)cc3OC)sc3c2CCCCC3)cc1 ZINC000015945613 524620264 /nfs/dbraw/zinc/62/02/64/524620264.db2.gz LEQBFONHFNYWIK-LQKURTRISA-N 0 0 494.613 6.054 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3cccc(OC)c3OC)sc3c2CCCCC3)cc1 ZINC000009907638 524620794 /nfs/dbraw/zinc/62/07/94/524620794.db2.gz JVBXWFZFWMHVMI-JVWAILMASA-N 0 0 464.587 6.046 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3cccc(F)c3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1Cl ZINC000009907621 524621388 /nfs/dbraw/zinc/62/13/88/524621388.db2.gz DJMPNYPCKNEWAY-UVPDUMAMSA-N 0 0 499.051 7.703 50 30 JKEARN Cc1ccc(CNc2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)cc1 ZINC000033324437 524622148 /nfs/dbraw/zinc/62/21/48/524622148.db2.gz SINLYIDSLXXUCG-UHFFFAOYSA-N 0 0 464.319 6.068 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2cccc([N+](=O)[O-])c2)C[C@H](C(C)(C)C)CC3)cc1 ZINC000015946437 524622167 /nfs/dbraw/zinc/62/21/67/524622167.db2.gz OVFGHGVVUYDXFH-GBYSFBBLSA-N 0 0 491.613 6.819 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2ccc(F)cc2)CCCCC3)c(OC)c1 ZINC000015946508 524622822 /nfs/dbraw/zinc/62/28/22/524622822.db2.gz XFPFBFOTOLHAHU-JFLMPSFJSA-N 0 0 452.551 6.176 50 30 JKEARN Cc1cccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)c1C ZINC000021722258 524628521 /nfs/dbraw/zinc/62/85/21/524628521.db2.gz FIGNXQOSMBAAEQ-AREMUKBSSA-N 0 0 471.626 7.213 50 30 JKEARN Cc1ccc(COc2ccccc2C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002999694 524630393 /nfs/dbraw/zinc/63/03/93/524630393.db2.gz MQBHMTLWOMGQHL-UHFFFAOYSA-N 0 0 470.609 6.974 50 30 JKEARN COc1ccccc1NC(=S)N/N=C1/CC(C)(C)Oc2ccc(OCc3ccccc3C)cc21 ZINC000033096901 524631378 /nfs/dbraw/zinc/63/13/78/524631378.db2.gz AVWXVJABUQXMIK-FAJYDZGRSA-N 0 0 475.614 5.834 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2cn(CCCOc3ccccc3)c3ccccc23)cc1 ZINC000009553968 524664182 /nfs/dbraw/zinc/66/41/82/524664182.db2.gz YNTNRJSPNQCHCO-OVVQPSECSA-N 0 0 458.587 5.440 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)c1 ZINC000002543781 524666839 /nfs/dbraw/zinc/66/68/39/524666839.db2.gz OFACPZIPYPFQNY-ZVHZXABRSA-N 0 0 468.376 5.297 50 30 JKEARN Cc1cccc(Nc2nc3nonc3[nH]c2=NN=Cc2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)c1C ZINC000018193086 524701289 /nfs/dbraw/zinc/70/12/89/524701289.db2.gz BDFKYURJQIWSLV-RPPGKUMJSA-N 0 0 498.503 5.604 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3c[nH]c4ccccc34)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000014921146 524718414 /nfs/dbraw/zinc/71/84/14/524718414.db2.gz WPEWBSBWVWSZTP-JFLMPSFJSA-N 0 0 495.503 5.203 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3cccc(Br)c3)nc(Nc3ccccc3)n2)cc1 ZINC000008872687 524720325 /nfs/dbraw/zinc/72/03/25/524720325.db2.gz HTDPOFPIHIWAGT-MFKUBSTISA-N 0 0 490.365 5.576 50 30 JKEARN Cc1ccc(Cl)cc1NC=C1C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O ZINC000020575871 524728281 /nfs/dbraw/zinc/72/82/81/524728281.db2.gz HRSZYLIUTMCQMB-ODLFYWEKSA-N 0 0 462.955 5.335 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1CCCCC1 ZINC000009483293 524746369 /nfs/dbraw/zinc/74/63/69/524746369.db2.gz PEWPOTWXRKYULJ-GDLZYMKVSA-N 0 0 487.644 5.761 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(C[C@@H](c3ccco3)CC2=O)Nc2ccccc2N1C(=O)c1ccco1 ZINC000009264322 524746503 /nfs/dbraw/zinc/74/65/03/524746503.db2.gz CADYGYWEDFRXBC-KWMCUTETSA-N 0 0 480.520 6.096 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 ZINC000000781627 524746643 /nfs/dbraw/zinc/74/66/43/524746643.db2.gz GWVNGQIBRMMOST-BVZFJXPGSA-N 0 0 465.977 5.662 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccccn1 ZINC000009483305 524747188 /nfs/dbraw/zinc/74/71/88/524747188.db2.gz XCZUMBPZXHGBMM-GDLZYMKVSA-N 0 0 496.611 5.023 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccccc2s1 ZINC000009358063 524747550 /nfs/dbraw/zinc/74/75/50/524747550.db2.gz WOUFPHIVRPFKPW-JOCHJYFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccccc3F)nn21 ZINC000020850734 524748042 /nfs/dbraw/zinc/74/80/42/524748042.db2.gz OYTTUASDCWPNJE-JOCHJYFZSA-N 0 0 464.566 5.376 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000009302091 524748060 /nfs/dbraw/zinc/74/80/60/524748060.db2.gz LSNFGFUFLGZJCG-JOCHJYFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@H]2CC(C)(C)CC(=O)[C@@H]12 ZINC000009355108 524748322 /nfs/dbraw/zinc/74/83/22/524748322.db2.gz RGUCLKHGCDFNOL-PUUVEUEGSA-N 0 0 457.614 6.316 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000009065476 524748333 /nfs/dbraw/zinc/74/83/33/524748333.db2.gz CLAMTZQSIHUZEM-XMMPIXPASA-N 0 0 484.577 6.013 50 30 JKEARN Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000034897654 524788412 /nfs/dbraw/zinc/78/84/12/524788412.db2.gz PGRLCKCMBDIDRX-MHZLTWQESA-N 0 0 469.541 6.917 50 30 JKEARN COc1ccc(OC)c(/C=C/C(=O)c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)c1 ZINC000009363777 524801327 /nfs/dbraw/zinc/80/13/27/524801327.db2.gz DERFKKXDWKCIOV-XYOKQWHBSA-N 0 0 490.353 5.871 50 30 JKEARN COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2C)CC[C@@H](C(C)(C)C)C3)c1 ZINC000015946457 524802233 /nfs/dbraw/zinc/80/22/33/524802233.db2.gz KOCSZRXMZBIFHU-SAOCZUBPSA-N 0 0 490.669 7.228 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000015836890 524802215 /nfs/dbraw/zinc/80/22/15/524802215.db2.gz KURZEBOSNXGDAQ-QHCPKHFHSA-N 0 0 484.518 5.957 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000001202063 524802464 /nfs/dbraw/zinc/80/24/64/524802464.db2.gz SJZHCIHELLKMAI-NGQVCNFZSA-N 0 0 493.603 5.843 50 30 JKEARN COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@@H](C)C3)c1 ZINC000009907672 524803339 /nfs/dbraw/zinc/80/33/39/524803339.db2.gz AQOSRUBUKYHKRI-WJGWSCHNSA-N 0 0 464.587 5.902 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3cc(C)ccc3C)nn21 ZINC000020850447 524805174 /nfs/dbraw/zinc/80/51/74/524805174.db2.gz WVILIIIZGXQCCV-DEOSSOPVSA-N 0 0 474.630 5.854 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Nc1ccc(C)cc1 ZINC000009264194 524805534 /nfs/dbraw/zinc/80/55/34/524805534.db2.gz YNXKPVZLZIXFSJ-MHZLTWQESA-N 0 0 453.542 6.216 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000001155581 524805717 /nfs/dbraw/zinc/80/57/17/524805717.db2.gz BISNXSWTUBMOGQ-WINIVTDRSA-N 0 0 492.015 6.196 50 30 JKEARN COc1ccccc1[C@H]1Nc2ccc(C(=O)c3ccccc3)cc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009861368 524817287 /nfs/dbraw/zinc/81/72/87/524817287.db2.gz OBXLIYHYKYTAOI-HHHXNRCGSA-N 0 0 452.554 6.148 50 30 JKEARN Cc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000012462755 524840749 /nfs/dbraw/zinc/84/07/49/524840749.db2.gz FUIZVHNIOPFDOC-NRFANRHFSA-N 0 0 472.654 6.751 50 30 JKEARN Cc1cc(Cl)ccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12 ZINC000032943099 524888641 /nfs/dbraw/zinc/88/86/41/524888641.db2.gz GBPVKWRXCPBLTJ-UHFFFAOYSA-N 0 0 474.948 5.299 50 30 JKEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)c1 ZINC000016447526 524890115 /nfs/dbraw/zinc/89/01/15/524890115.db2.gz FJLRUXSSTBNVPZ-QZXCRCNTSA-N 0 0 462.496 5.962 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 ZINC000009220649 524897097 /nfs/dbraw/zinc/89/70/97/524897097.db2.gz IJKQZXXXCXFSKP-UHFFFAOYSA-N 0 0 459.600 5.343 50 30 JKEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1 ZINC000028052198 524901821 /nfs/dbraw/zinc/90/18/21/524901821.db2.gz DATKQVUDEHFTHV-IQMFZBJNSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2cc(C)c(C)cc2N[C@H]3c2ccncc2)c1 ZINC000016426761 524911399 /nfs/dbraw/zinc/91/13/99/524911399.db2.gz ANYDWTLFGIKHNA-GDJIYFAZSA-N 0 0 455.558 5.695 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009046511 524911515 /nfs/dbraw/zinc/91/15/15/524911515.db2.gz CKPXAMREKCCELD-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccc(O)cc2)cc1Br ZINC000008846449 524918612 /nfs/dbraw/zinc/91/86/12/524918612.db2.gz HJZBUUAHBOTMLP-NRFANRHFSA-N 0 0 498.760 5.899 50 30 JKEARN Cc1ccc(N2C(=O)C3(CCCCC3)[C@H]([NH+]3CCCCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000033435837 524918932 /nfs/dbraw/zinc/91/89/32/524918932.db2.gz LCMBUHRRZJSWPW-LCBNBYOJSA-N 0 0 473.705 6.514 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009354367 524976235 /nfs/dbraw/zinc/97/62/35/524976235.db2.gz AWQFDPGLUZXWCE-FYSMJZIKSA-N 0 0 459.929 5.442 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009374542 524976419 /nfs/dbraw/zinc/97/64/19/524976419.db2.gz RQIXNEJKCOSJME-SIBVEZHUSA-N 0 0 499.611 5.173 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000016741794 524976512 /nfs/dbraw/zinc/97/65/12/524976512.db2.gz BXVATWAQSQEYEQ-SSOJOUAXSA-N 0 0 471.553 5.679 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009353924 524977342 /nfs/dbraw/zinc/97/73/42/524977342.db2.gz REVFUVPDYVJNTK-WTYVLRPYSA-N 0 0 495.619 6.129 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009292563 524977368 /nfs/dbraw/zinc/97/73/68/524977368.db2.gz RQIKGWQXVBRHLN-UZTOHYMASA-N 0 0 481.592 6.086 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@H]3c3ccccc3)ccc2O1 ZINC000009357553 524978537 /nfs/dbraw/zinc/97/85/37/524978537.db2.gz JZQVCGZPFZSDQL-PSLXWICFSA-N 0 0 486.524 5.542 50 30 JKEARN COc1ccc(Oc2cccc3c2C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)[C@@H]3c2ccccc2)cc1 ZINC000003133486 524993914 /nfs/dbraw/zinc/99/39/14/524993914.db2.gz UWGWFQPCJYQVHS-XINPKYKWSA-N 0 0 487.599 7.522 50 30 JKEARN C[C@@H]1CN(Cc2csc(NC(=O)C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)n2)C[C@H](C)O1 ZINC000030570906 525026173 /nfs/dbraw/zinc/02/61/73/525026173.db2.gz RNLREESFRKAKSF-YDIMBITNSA-N 0 0 475.618 5.348 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1C ZINC000020394705 525061159 /nfs/dbraw/zinc/06/11/59/525061159.db2.gz CKEUMNCKFKSBTB-NDEPHWFRSA-N 0 0 469.585 6.152 50 30 JKEARN Cc1ccc(NC(=O)COc2ccc(/C=C3/S/C(=N\c4ccccc4)NC3=O)cc2)cc1C ZINC000015018567 525068512 /nfs/dbraw/zinc/06/85/12/525068512.db2.gz AFNOJCFCDIHMKD-HZHRSRAPSA-N 0 0 457.555 5.213 50 30 JKEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)cc1 ZINC000009576383 525091531 /nfs/dbraw/zinc/09/15/31/525091531.db2.gz XGOQPMVFHINIEE-NHDPSOOVSA-N 0 0 477.321 5.386 50 30 JKEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(C)cc2)no1 ZINC000021722623 525144518 /nfs/dbraw/zinc/14/45/18/525144518.db2.gz WEENMRLMSBRYFE-HHHXNRCGSA-N 0 0 470.573 5.547 50 30 JKEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(C)cc2)no1 ZINC000021722620 525145021 /nfs/dbraw/zinc/14/50/21/525145021.db2.gz WEENMRLMSBRYFE-MHZLTWQESA-N 0 0 470.573 5.547 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)c(C)c1 ZINC000021722232 525149275 /nfs/dbraw/zinc/14/92/75/525149275.db2.gz OPMOYJKTPYQZLY-AREMUKBSSA-N 0 0 471.626 7.213 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3N=C3CCCC(=O)C3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009264151 525149621 /nfs/dbraw/zinc/14/96/21/525149621.db2.gz QVFDVRVHBHUUEI-AREMUKBSSA-N 0 0 457.961 6.861 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)cc1 ZINC000009425096 525172238 /nfs/dbraw/zinc/17/22/38/525172238.db2.gz OBOCAZFKAPCENA-AREMUKBSSA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccccc1COc1ccc2c(c1)/C(=N\NC(=S)Nc1cccc(F)c1)CC(C)(C)O2 ZINC000033096897 525175753 /nfs/dbraw/zinc/17/57/53/525175753.db2.gz JIHCRXDJFRUIDO-FAJYDZGRSA-N 0 0 463.578 5.965 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1c(Cl)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000020850935 525185840 /nfs/dbraw/zinc/18/58/40/525185840.db2.gz TUNOOHWAVQXJPT-JOCHJYFZSA-N 0 0 499.467 6.844 50 30 JKEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1Cl ZINC000002232214 525197608 /nfs/dbraw/zinc/19/76/08/525197608.db2.gz GZWNFTVMCAIVPI-DCBAJMHUSA-N 0 0 481.980 5.948 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000010013566 525216186 /nfs/dbraw/zinc/21/61/86/525216186.db2.gz ZVMOJCJCHWXKPN-XMMPIXPASA-N 0 0 464.537 5.086 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000015837571 525216858 /nfs/dbraw/zinc/21/68/58/525216858.db2.gz KFMBKMRHORIMDZ-HSZRJFAPSA-N 0 0 486.490 5.329 50 30 JKEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)c(C)c1 ZINC000027522410 525217119 /nfs/dbraw/zinc/21/71/19/525217119.db2.gz ZOCZFJKXQJLYPO-WNMDNWPKSA-N 0 0 478.017 6.117 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c(OC)c1 ZINC000001204032 525217830 /nfs/dbraw/zinc/21/78/30/525217830.db2.gz IOWSXICVWIFAJC-WXTAPIANSA-N 0 0 496.003 5.670 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1Br ZINC000019535443 525217995 /nfs/dbraw/zinc/21/79/95/525217995.db2.gz IKBVXNDSGOZXCS-JOCHJYFZSA-N 0 0 474.395 5.302 50 30 JKEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)c(C)c1 ZINC000009763271 525218082 /nfs/dbraw/zinc/21/80/82/525218082.db2.gz XZLUMKDFYSRFMI-WNMDNWPKSA-N 0 0 461.562 5.603 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151402 525225441 /nfs/dbraw/zinc/22/54/41/525225441.db2.gz HRAWSRFCXDCNJP-VWLOTQADSA-N 0 0 484.983 6.013 50 30 JKEARN COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3ccccc3N2C(=O)COc2ccccc2)cc1 ZINC000016973616 525226526 /nfs/dbraw/zinc/22/65/26/525226526.db2.gz RJAPEJAXVQGLQK-SONOPUAISA-N 0 0 468.553 5.527 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020849929 525226571 /nfs/dbraw/zinc/22/65/71/525226571.db2.gz WMPPHISNPSNHHO-JOCHJYFZSA-N 0 0 491.573 5.145 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(Cl)c4)nn32)cc1 ZINC000009856543 525226787 /nfs/dbraw/zinc/22/67/87/525226787.db2.gz GESGKNIQSFIKAV-OAQYLSRUSA-N 0 0 452.967 5.254 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(C)c4)nn32)cc1 ZINC000020850318 525226825 /nfs/dbraw/zinc/22/68/25/525226825.db2.gz LVYGFNDIBFMZKN-HSZRJFAPSA-N 0 0 460.603 5.546 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4F)nn32)cc1 ZINC000020850294 525227135 /nfs/dbraw/zinc/22/71/35/525227135.db2.gz UEPUGZRTXWDCEG-JOCHJYFZSA-N 0 0 464.566 5.376 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1Br ZINC000009597368 525227145 /nfs/dbraw/zinc/22/71/45/525227145.db2.gz VUIGGGCZVRLHGK-OAQYLSRUSA-N 0 0 497.418 5.364 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4C)nn32)cc1 ZINC000009597518 525227418 /nfs/dbraw/zinc/22/74/18/525227418.db2.gz PVYHLQQJRQTBHG-HSZRJFAPSA-N 0 0 460.603 5.546 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009076298 525228600 /nfs/dbraw/zinc/22/86/00/525228600.db2.gz JAYOIJZNJHJHCR-PIIWDFAUSA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3nc4ccccc4n32)cc1OC ZINC000009243200 525228932 /nfs/dbraw/zinc/22/89/32/525228932.db2.gz WAKUULLBTHOPRG-PUAOIOHZSA-N 0 0 457.555 5.531 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cccnc2)cc1OC ZINC000009423178 525230692 /nfs/dbraw/zinc/23/06/92/525230692.db2.gz JEZRWFOMBLHUHV-RBTNQOKQSA-N 0 0 492.579 5.551 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)ccc2OC)cc1 ZINC000000805513 525230706 /nfs/dbraw/zinc/23/07/06/525230706.db2.gz MDTCHTXZDKBQGU-JMQGSBJISA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2C)cc1OC ZINC000006444559 525230803 /nfs/dbraw/zinc/23/08/03/525230803.db2.gz JMUZRNSKQDNQKI-DCFHFQCYSA-N 0 0 475.585 5.325 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(C)cc2)cc1 ZINC000004068359 525230853 /nfs/dbraw/zinc/23/08/53/525230853.db2.gz ZWQHIDVGJMNFGB-QCDSWUKFSA-N 0 0 493.603 6.109 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1 ZINC000000861001 525231006 /nfs/dbraw/zinc/23/10/06/525231006.db2.gz IQKSWEVXAVPPOE-MRDQGFSESA-N 0 0 464.487 6.694 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000008753407 525231096 /nfs/dbraw/zinc/23/10/96/525231096.db2.gz PHUWDPQDGBLXBV-QYBDOPJKSA-N 0 0 464.487 6.694 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)cc2)cc1 ZINC000008985434 525231340 /nfs/dbraw/zinc/23/13/40/525231340.db2.gz MOZOXFHZHOTREU-RBISFHTESA-N 0 0 471.597 5.851 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000001481062 525231363 /nfs/dbraw/zinc/23/13/63/525231363.db2.gz QOMGRRPMWDCDNA-HMILPKGGSA-N 0 0 485.540 5.900 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000009379687 525231496 /nfs/dbraw/zinc/23/14/96/525231496.db2.gz GXEOHWSJAVCQQL-WTYVLRPYSA-N 0 0 456.517 5.755 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@H]3c2ccco2)cc1 ZINC000009934357 525231521 /nfs/dbraw/zinc/23/15/21/525231521.db2.gz FWYXVYKDNNKXDA-CHJDUVSTSA-N 0 0 490.559 6.503 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3ccccc3C)C2)cc1OC ZINC000009546515 525232228 /nfs/dbraw/zinc/23/22/28/525232228.db2.gz NXTNRTFJWFGPKK-HMILPKGGSA-N 0 0 465.553 5.778 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3ccccc3C)C2)cc1OC ZINC000009546516 525233336 /nfs/dbraw/zinc/23/33/36/525233336.db2.gz NXTNRTFJWFGPKK-VKGTZQKMSA-N 0 0 465.553 5.778 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Br)cc2)cc1 ZINC000021660429 525235145 /nfs/dbraw/zinc/23/51/45/525235145.db2.gz JUNVUPIEMCTEHQ-KSFYIVLOSA-N 0 0 465.347 5.712 50 30 JKEARN Cc1ccc(NC(=O)c2cc3cc4c5c(c3o/c2=N\c2cccc(C#N)c2)CCCN5CCC4)cc1 ZINC000020237267 525235578 /nfs/dbraw/zinc/23/55/78/525235578.db2.gz YINFAZLBWFIBGZ-MEIHLTSWSA-N 0 0 474.564 5.796 50 30 JKEARN Cc1ccc(NC(=O)c2ccc(N=NC3CCCCCCCCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000008721888 525240093 /nfs/dbraw/zinc/24/00/93/525240093.db2.gz YNZAAURHGHNHDW-UHFFFAOYSA-N 0 0 450.583 7.228 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(Cl)cc2Cl)cc1C ZINC000044858928 525254762 /nfs/dbraw/zinc/25/47/62/525254762.db2.gz UIDHRKZUNGOXTO-QHCPKHFHSA-N 0 0 481.383 6.081 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000044858983 525254984 /nfs/dbraw/zinc/25/49/84/525254984.db2.gz UQHGCLKKVIPDLW-HSZRJFAPSA-N 0 0 471.517 5.010 50 30 JKEARN Cc1ccccc1NC(=O)c1c2c(sc1/N=C/c1ccc(OCc3ccccc3)cc1)C[C@H](C)CC2 ZINC000020418862 525263016 /nfs/dbraw/zinc/26/30/16/525263016.db2.gz JJHYPFYUTALVKW-AXVACJNXSA-N 0 0 494.660 7.763 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2/CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)c(C)c1 ZINC000033096893 525263901 /nfs/dbraw/zinc/26/39/01/525263901.db2.gz WBLCPSLDSFVIES-JVCXMKTPSA-N 0 0 473.642 6.443 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC ZINC000009546595 525272489 /nfs/dbraw/zinc/27/24/89/525272489.db2.gz UABNNDYJUIQZQZ-PFBJBMPXSA-N 0 0 495.966 5.641 50 30 JKEARN COc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000009272562 525273642 /nfs/dbraw/zinc/27/36/42/525273642.db2.gz NYYAWSINHFPGQF-WYXXNOKNSA-N 0 0 489.619 5.882 50 30 JKEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000012348170 525278741 /nfs/dbraw/zinc/27/87/41/525278741.db2.gz GKFWEZYPFFDBNC-SANMLTNESA-N 0 0 493.563 5.318 50 30 JKEARN COc1ccc([C@@H]2c3c([nH]nc3-c3cccc([N+](=O)[O-])c3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020849705 525279376 /nfs/dbraw/zinc/27/93/76/525279376.db2.gz FQCQTLCFFZVCPV-NRFANRHFSA-N 0 0 474.517 5.203 50 30 JKEARN Cc1ccccc1OCc1nc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n[nH]1 ZINC000014066577 525317211 /nfs/dbraw/zinc/31/72/11/525317211.db2.gz AGIAKHRCIFDREA-OAHLLOKOSA-N 0 0 467.620 5.014 50 30 JKEARN CSC1=N/C(=N\c2ccccc2C)C2(CCC(C(C)(C)C)CC2)N1c1ccc(NC(C)=O)cc1 ZINC000020805818 525343071 /nfs/dbraw/zinc/34/30/71/525343071.db2.gz PXYUGYIIYHVDMN-JVCXMKTPSA-N 0 0 476.690 7.198 50 30 JKEARN Cc1ccc(OC(=O)c2ccc(Br)cc2)c(/C=C2\Sc3ccccc3C2=O)c1 ZINC000013765359 525367302 /nfs/dbraw/zinc/36/73/02/525367302.db2.gz KBFMLAGVTNKSDB-BKUYFWCQSA-N 0 0 451.341 6.306 50 30 JKEARN COc1ccc([C@H](NOC(=O)c2ccccc2C)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000020418436 525373010 /nfs/dbraw/zinc/37/30/10/525373010.db2.gz AOVQNKOOKZDAGL-SANMLTNESA-N 0 0 488.540 5.029 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000013120308 525375840 /nfs/dbraw/zinc/37/58/40/525375840.db2.gz CKSCQMZIXQMQRR-MHZLTWQESA-N 0 0 491.547 5.143 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000013569160 525376458 /nfs/dbraw/zinc/37/64/58/525376458.db2.gz YHWMCVKQXDWTGG-SANMLTNESA-N 0 0 496.588 5.809 50 30 JKEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000015837083 525376805 /nfs/dbraw/zinc/37/68/05/525376805.db2.gz NLXGNPRVEMVKPW-HSZRJFAPSA-N 0 0 468.519 6.257 50 30 JKEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000010013614 525377231 /nfs/dbraw/zinc/37/72/31/525377231.db2.gz GKACPTPUOJAHCY-LYZGTLIUSA-N 0 0 466.556 6.134 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009861166 525384476 /nfs/dbraw/zinc/38/44/76/525384476.db2.gz ICRWDSZFLZYPFY-QFIPXVFZSA-N 0 0 496.405 5.095 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000015837573 525384624 /nfs/dbraw/zinc/38/46/24/525384624.db2.gz KFMBKMRHORIMDZ-QHCPKHFHSA-N 0 0 486.490 5.329 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000010013525 525384748 /nfs/dbraw/zinc/38/47/48/525384748.db2.gz XMXUFDXZBYSWQF-DEOSSOPVSA-N 0 0 464.537 5.086 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000015836698 525385223 /nfs/dbraw/zinc/38/52/23/525385223.db2.gz ZYPOIOBETHTFBK-QHCPKHFHSA-N 0 0 484.518 5.957 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000019798805 525385467 /nfs/dbraw/zinc/38/54/67/525385467.db2.gz XVJWGPSPKVQMIV-SIBVEZHUSA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000015837784 525385502 /nfs/dbraw/zinc/38/55/02/525385502.db2.gz YHIRCQFLQYAFLZ-QHCPKHFHSA-N 0 0 486.490 5.329 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000009241132 525386831 /nfs/dbraw/zinc/38/68/31/525386831.db2.gz JNPQESOZNSTTFL-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1OC ZINC000009175387 525387419 /nfs/dbraw/zinc/38/74/19/525387419.db2.gz PRFUMWYQKLQJON-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000009241604 525391790 /nfs/dbraw/zinc/39/17/90/525391790.db2.gz KEEFSIPEWKKFIY-NRFANRHFSA-N 0 0 492.578 5.466 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000009275645 525392092 /nfs/dbraw/zinc/39/20/92/525392092.db2.gz UKNLUMPSICQDOC-FQEVSTJZSA-N 0 0 478.551 5.158 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1 ZINC000009331841 525392430 /nfs/dbraw/zinc/39/24/30/525392430.db2.gz FGSJOUKKPPUKDK-NRFANRHFSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000021775360 525392531 /nfs/dbraw/zinc/39/25/31/525392531.db2.gz RBZYLGSBSQJZIS-DEOSSOPVSA-N 0 0 456.546 5.111 50 30 JKEARN Cc1ccc(OCC(=O)Nc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)c(C)c1 ZINC000009581532 525392613 /nfs/dbraw/zinc/39/26/13/525392613.db2.gz MNKDJEHQYKTGAL-AWNIVKPZSA-N 0 0 464.359 5.980 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009042344 525393241 /nfs/dbraw/zinc/39/32/41/525393241.db2.gz UZQNLSRBZYNHID-NRFANRHFSA-N 0 0 476.579 5.766 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009281325 525393729 /nfs/dbraw/zinc/39/37/29/525393729.db2.gz DSNXBFFWWZYSJQ-DFXYEROKSA-N 0 0 498.579 5.633 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(Cl)c4)nn32)cc1OC ZINC000009856553 525393774 /nfs/dbraw/zinc/39/37/74/525393774.db2.gz IELREQRZBOLMRH-QFIPXVFZSA-N 0 0 482.993 5.263 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NC2CCCC2)cc1 ZINC000021722135 525394371 /nfs/dbraw/zinc/39/43/71/525394371.db2.gz HNYWVABVOOKMPJ-SANMLTNESA-N 0 0 459.590 5.964 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C2CC2)cc1 ZINC000001457567 525394652 /nfs/dbraw/zinc/39/46/52/525394652.db2.gz SEWLZWCMMICNJR-DJUQAAIZSA-N 0 0 478.592 6.314 50 30 JKEARN COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC ZINC000009861356 525394911 /nfs/dbraw/zinc/39/49/11/525394911.db2.gz YZXCDKFJMSXGIH-MHZLTWQESA-N 0 0 454.526 5.525 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000019855297 525395694 /nfs/dbraw/zinc/39/56/94/525395694.db2.gz BCOGXURRRVNMRV-NFQMXDRXSA-N 0 0 491.584 5.026 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CC(C)C)cc1 ZINC000021722439 525396507 /nfs/dbraw/zinc/39/65/07/525396507.db2.gz BWEGKMYSVGLNMK-WRONEBCDSA-N 0 0 470.569 6.235 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC(C)C)cc1OC ZINC000000709698 525397532 /nfs/dbraw/zinc/39/75/32/525397532.db2.gz NAJZQLGAXXCHNT-PRAQEBQASA-N 0 0 484.596 6.471 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@H]3c3ccccc3)C2)cc1 ZINC000018250696 525397974 /nfs/dbraw/zinc/39/79/74/525397974.db2.gz YAYNSBQENZSMRD-BCHFMIIMSA-N 0 0 492.497 6.158 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2Cl)OCO3)cc1 ZINC000000808762 525398120 /nfs/dbraw/zinc/39/81/20/525398120.db2.gz DNJSOFUUTTWBAD-JWIGPWBQSA-N 0 0 474.944 6.057 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(C)cc3)C2)cc1 ZINC000001409565 525398130 /nfs/dbraw/zinc/39/81/30/525398130.db2.gz DOOHCHITPZTKBT-MNNSJKJDSA-N 0 0 452.554 5.924 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(Cl)cc2)cc1 ZINC000000861412 525398518 /nfs/dbraw/zinc/39/85/18/525398518.db2.gz LMYNVZKFTONLFH-FQRUVTKNSA-N 0 0 480.004 5.909 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(C)cc2)cc1 ZINC000004068362 525398546 /nfs/dbraw/zinc/39/85/46/525398546.db2.gz ZWQHIDVGJMNFGB-FYBSXPHGSA-N 0 0 493.603 6.109 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(C(C)(C)C)cc3)C2)cc1 ZINC000009271866 525398706 /nfs/dbraw/zinc/39/87/06/525398706.db2.gz DELQMJHZFPGBKI-IPBJYNAHSA-N 0 0 494.635 6.913 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OC)cc1OC ZINC000000709675 525398815 /nfs/dbraw/zinc/39/88/15/525398815.db2.gz FXENSCIJOFHWHY-KWMCUTETSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3ccccc3Cl)C2)cc1OC ZINC000009546519 525399223 /nfs/dbraw/zinc/39/92/23/525399223.db2.gz KQZUKMZWRVYODC-CRYYWNKWSA-N 0 0 485.971 6.123 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1 ZINC000009086401 525430831 /nfs/dbraw/zinc/43/08/31/525430831.db2.gz GUMREDIMNGJOEM-MUUNZHRXSA-N 0 0 472.560 6.635 50 30 JKEARN COc1ccc([C@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000008995899 525431287 /nfs/dbraw/zinc/43/12/87/525431287.db2.gz FNKUUSQFBNGLDW-MUUNZHRXSA-N 0 0 482.580 6.157 50 30 JKEARN COc1ccc([C@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009600969 525431324 /nfs/dbraw/zinc/43/13/24/525431324.db2.gz CSVPCYJRCVRJMK-MRDQGFSESA-N 0 0 465.380 6.982 50 30 JKEARN Cc1ccccc1[C@H]1C=C(c2ccccc2)OC(c2ccccc2)C1=CN=Nc1nc2ccccc2s1 ZINC000002054378 525433872 /nfs/dbraw/zinc/43/38/72/525433872.db2.gz XUWVUXKMOOZRAL-UMBPSLTKSA-N 0 0 499.639 8.269 50 30 JKEARN Cc1ccccc1[C@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000010013613 525433955 /nfs/dbraw/zinc/43/39/55/525433955.db2.gz GKACPTPUOJAHCY-PIKZIKFNSA-N 0 0 466.556 6.134 50 30 JKEARN COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC ZINC000019872591 525436395 /nfs/dbraw/zinc/43/63/95/525436395.db2.gz YJWNXWKHEXDROU-REUBFRLUSA-N 0 0 461.521 5.114 50 30 JKEARN COc1ccc([C@H]2c3c([nH]nc3-c3cccc([N+](=O)[O-])c3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020849702 525440972 /nfs/dbraw/zinc/44/09/72/525440972.db2.gz FQCQTLCFFZVCPV-OAQYLSRUSA-N 0 0 474.517 5.203 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5ccc(Cl)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013776218 525441481 /nfs/dbraw/zinc/44/14/81/525441481.db2.gz LERHYCUUPICUMB-OAQYLSRUSA-N 0 0 486.959 5.621 50 30 JKEARN COc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc1OCc1ccccc1 ZINC000018196834 525442728 /nfs/dbraw/zinc/44/27/28/525442728.db2.gz AGUXNFMDRLWXHY-MHZLTWQESA-N 0 0 455.510 5.567 50 30 JKEARN COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c32)cc1 ZINC000009584104 525443220 /nfs/dbraw/zinc/44/32/20/525443220.db2.gz BTBFHJDMTOVIAX-WTIWRVHUSA-N 0 0 493.523 5.065 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1c(Cl)cccc1Cl ZINC000003418989 525445295 /nfs/dbraw/zinc/44/52/95/525445295.db2.gz XBOKTLFROJQOCZ-SFHVURJKSA-N 0 0 478.206 7.445 50 30 JKEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(CN=Nc2ncnc3scc(-c4ccccc4)c32)o1 ZINC000009109120 525453712 /nfs/dbraw/zinc/45/37/12/525453712.db2.gz PRVXVPMBNHLUNP-KKMKTNMSSA-N 0 0 471.498 5.981 50 30 JKEARN 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C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009354436 525518694 /nfs/dbraw/zinc/51/86/94/525518694.db2.gz VJEIRBZVWUFLEE-GYCJOSAFSA-N 0 0 459.929 5.442 50 30 JKEARN Cc1c(/N=C/c2ccc(OC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000016790773 525521020 /nfs/dbraw/zinc/52/10/20/525521020.db2.gz RRUOEBLHZFRHBJ-YEOGQYGGSA-N 0 0 498.410 5.732 50 30 JKEARN Cc1c(/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c(=O)n(-c2ccccc2)n1C ZINC000001480458 525522162 /nfs/dbraw/zinc/52/21/62/525522162.db2.gz CMCHYKIZBFHWMX-XODNFHPESA-N 0 0 459.855 6.167 50 30 JKEARN Cc1c(C#N)c(Sc2ccccc2NC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc12 ZINC000012370044 525532563 /nfs/dbraw/zinc/53/25/63/525532563.db2.gz DLWBWSPGJYJPMZ-UHFFFAOYSA-N 0 0 478.499 7.229 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(Br)c2ccccc12 ZINC000016249472 525533365 /nfs/dbraw/zinc/53/33/65/525533365.db2.gz BGHLIARTEWVZCQ-UVHMKAGCSA-N 0 0 455.315 6.040 50 30 JKEARN 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Cc1cc2c(cc1C)N[C@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000016447614 525592221 /nfs/dbraw/zinc/59/22/21/525592221.db2.gz WWIOONVUFDZZJB-HFJWLAOPSA-N 0 0 459.571 6.561 50 30 JKEARN Cc1cc2c(cc1C)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000016447613 525592582 /nfs/dbraw/zinc/59/25/82/525592582.db2.gz WWIOONVUFDZZJB-QYBDOPJKSA-N 0 0 459.571 6.561 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)/C=C/c4ccccc4)c3C)C1=O)cn2C ZINC000009422021 525598303 /nfs/dbraw/zinc/59/83/03/525598303.db2.gz UTANAWNGIQPLPT-FVLXIJBLSA-N 0 0 465.505 5.730 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C1=O)cn2C ZINC000020646466 525598662 /nfs/dbraw/zinc/59/86/62/525598662.db2.gz QKPDWGYZXFACBT-LGJNPRDNSA-N 0 0 454.526 5.141 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4cccc(OC)c4)ccc3C1=O)cn2C ZINC000009423579 525599789 /nfs/dbraw/zinc/59/97/89/525599789.db2.gz BDGYDXGINZZCFK-BRJLIKDPSA-N 0 0 455.466 5.031 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4c(F)cccc4Cl)c3C)C1=O)cn2C ZINC000028182501 525599934 /nfs/dbraw/zinc/59/99/34/525599934.db2.gz OAPGWNKJNRSEEG-GATIEOLUSA-N 0 0 477.919 6.483 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OS(=O)(=O)c4ccc(F)cc4)c3C)C1=O)cn2C ZINC000009423349 525600201 /nfs/dbraw/zinc/60/02/01/525600201.db2.gz JASHUOCMAGSRCH-WYMPLXKRSA-N 0 0 493.512 5.018 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4cccc(Cl)c4)c3C)C1=O)cn2C ZINC000028182470 525600595 /nfs/dbraw/zinc/60/05/95/525600595.db2.gz CEVDBKFJXCTWJK-ROTLSHHCSA-N 0 0 459.929 6.344 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccccc4Cl)c3C)C1=O)cn2C ZINC000009422503 525600786 /nfs/dbraw/zinc/60/07/86/525600786.db2.gz UDBWIGOAXJMIGF-WYMPLXKRSA-N 0 0 473.912 5.984 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N\NC(=S)Nc2cc(Cl)ccc2Cl)cc1 ZINC000008648754 525625796 /nfs/dbraw/zinc/62/57/96/525625796.db2.gz LXTRDNMGDSHITJ-CFRMEGHHSA-N 0 0 494.425 5.390 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2C)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 ZINC000009422201 525625836 /nfs/dbraw/zinc/62/58/36/525625836.db2.gz WNJKIFGWFLQJLV-ZVHZXABRSA-N 0 0 459.523 5.179 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\S/C(=N/c2ccc(C)c(C)c2)N(C2CCCCC2)C1=O ZINC000017445278 525649837 /nfs/dbraw/zinc/64/98/37/525649837.db2.gz JRCYRKNYPDNBMN-IFSURCIMSA-N 0 0 470.638 7.402 50 30 JKEARN Cc1ccc(SCc2cc(=O)[nH]c(NC(=N)Nc3ccccc3Sc3ccccc3)n2)cc1 ZINC000015978937 525661253 /nfs/dbraw/zinc/66/12/53/525661253.db2.gz GDZCCRNTQKAIPA-UHFFFAOYSA-N 0 0 473.627 5.580 50 30 JKEARN Cc1cc2nc(-c3ccc(/N=C/c4cc(I)cc(C)c4O)cc3)oc2c(C)c1 ZINC000027501137 525666950 /nfs/dbraw/zinc/66/69/50/525666950.db2.gz ZZVOSZUBANFAAG-BRJLIKDPSA-N 0 0 482.321 6.481 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009044894 525668949 /nfs/dbraw/zinc/66/89/49/525668949.db2.gz XJKQRWSSJPQLTG-HXUWFJFHSA-N 0 0 462.552 5.458 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009270940 525669095 /nfs/dbraw/zinc/66/90/95/525669095.db2.gz RNNRRFGVZQUQCL-QFIPXVFZSA-N 0 0 474.538 5.804 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009123694 525670129 /nfs/dbraw/zinc/67/01/29/525670129.db2.gz PVYQFGLRFWPWRO-QFIPXVFZSA-N 0 0 490.968 6.050 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009044900 525670897 /nfs/dbraw/zinc/67/08/97/525670897.db2.gz XJKQRWSSJPQLTG-FQEVSTJZSA-N 0 0 462.552 5.458 50 30 JKEARN Cc1c(C)c(C(=O)NC(=O)OCC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1C#N ZINC000008616696 525672045 /nfs/dbraw/zinc/67/20/45/525672045.db2.gz BVKKCVVYANYUSH-UHFFFAOYSA-N 0 0 474.382 5.192 50 30 JKEARN Cc1c(C)c([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000002188198 525676503 /nfs/dbraw/zinc/67/65/03/525676503.db2.gz PUGCAXYNJFVFMG-DADJGAKYSA-N 0 0 495.560 7.280 50 30 JKEARN COc1ccc2o/c(=N\c3sc4c(c3C#N)CCCC4)c(C(=O)Nc3cccc(C)c3)cc2c1 ZINC000027520275 525682111 /nfs/dbraw/zinc/68/21/11/525682111.db2.gz PGLYRTIMNXXAPU-BXVZCJGGSA-N 0 0 469.566 6.047 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000009275735 525697953 /nfs/dbraw/zinc/69/79/53/525697953.db2.gz XYBVAMJVFPGJKH-FQEVSTJZSA-N 0 0 464.543 5.897 50 30 JKEARN COc1cccc(-c2cc(/C(C)=N\OCc3cccc(C)c3)c(C)n2-c2cccc(Cl)c2)c1 ZINC000035843418 525698253 /nfs/dbraw/zinc/69/82/53/525698253.db2.gz MSUSAFXMVVZXDZ-COEJQBHMSA-N 0 0 458.989 7.364 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000009437229 525698293 /nfs/dbraw/zinc/69/82/93/525698293.db2.gz WAONMKYSPLHCHZ-DEOSSOPVSA-N 0 0 498.560 5.467 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009339602 525699268 /nfs/dbraw/zinc/69/92/68/525699268.db2.gz LEXXHTNOLZXXCX-QFIPXVFZSA-N 0 0 458.514 5.835 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000009274033 525699360 /nfs/dbraw/zinc/69/93/60/525699360.db2.gz RCPIOMPANGGPGG-HXUWFJFHSA-N 0 0 480.998 6.411 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000009241361 525700089 /nfs/dbraw/zinc/70/00/89/525700089.db2.gz CYXPDCORRYXUED-QFIPXVFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009597265 525710133 /nfs/dbraw/zinc/71/01/33/525710133.db2.gz BZYMRBKAEZZGHX-HXUWFJFHSA-N 0 0 462.391 6.348 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(S[C@@H](C)C(=O)Nc3ccccc3)n2)cc1 ZINC000006246172 525713602 /nfs/dbraw/zinc/71/36/02/525713602.db2.gz NCMSKMDGAQRTHS-IBGZPJMESA-N 0 0 484.024 7.368 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3C)n2)cc1 ZINC000006245955 525713905 /nfs/dbraw/zinc/71/39/05/525713905.db2.gz XTIWMWAQZSFDGT-UHFFFAOYSA-N 0 0 484.024 7.288 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(S[C@H](C)C(=O)Nc3ccccc3)n2)cc1 ZINC000006246237 525714178 /nfs/dbraw/zinc/71/41/78/525714178.db2.gz NCMSKMDGAQRTHS-LJQANCHMSA-N 0 0 484.024 7.368 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)OC3CCCCC3)n2)cc1 ZINC000006246026 525714696 /nfs/dbraw/zinc/71/46/96/525714696.db2.gz XNHSMXWCSGJUDP-UHFFFAOYSA-N 0 0 477.029 7.217 50 30 JKEARN COc1cccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)c1 ZINC000003060332 525728835 /nfs/dbraw/zinc/72/88/35/525728835.db2.gz CTTDUWJXOHNEFK-YDZHTSKRSA-N 0 0 454.267 5.859 50 30 JKEARN Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1 ZINC000016730663 525729827 /nfs/dbraw/zinc/72/98/27/525729827.db2.gz BTDIGZCUBNXFGN-UHFFFAOYSA-N 0 0 453.316 7.547 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCc3ccc(F)cc3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025143309 525750106 /nfs/dbraw/zinc/75/01/06/525750106.db2.gz RUABYAXHXZXHFF-UHFFFAOYSA-N 0 0 465.572 6.215 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1O ZINC000022571034 525775034 /nfs/dbraw/zinc/77/50/34/525775034.db2.gz RMNGJXCIEGDQLO-CTOFZRSPSA-N 0 0 462.615 6.616 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(N(C)C)cc2)CC[C@@H](C)C3)c1OC ZINC000004108816 525775921 /nfs/dbraw/zinc/77/59/21/525775921.db2.gz BHNZDKHEZHSSFV-TXMABLNQSA-N 0 0 477.630 5.959 50 30 JKEARN COc1cccc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(=O)c3ccc(C)cc3)s2)c1OC ZINC000031829213 525778026 /nfs/dbraw/zinc/77/80/26/525778026.db2.gz JLEAQCUMHHAZDN-NTFVMDSBSA-N 0 0 486.597 6.142 50 30 JKEARN Cc1ccc(-c2csc(N=NCc3ccc(OCc4ccc(Br)cc4)cc3)n2)cc1 ZINC000009925849 525782060 /nfs/dbraw/zinc/78/20/60/525782060.db2.gz JBPHWMVEWOYWNF-VULFUBBASA-N 0 0 478.415 6.906 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)c1 ZINC000009506778 525784734 /nfs/dbraw/zinc/78/47/34/525784734.db2.gz PRFDXGYKOMWABB-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)o2)c1 ZINC000009461140 525785101 /nfs/dbraw/zinc/78/51/01/525785101.db2.gz GOBQNQDAYKRCIR-JOCHJYFZSA-N 0 0 474.538 5.606 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013606 525787639 /nfs/dbraw/zinc/78/76/39/525787639.db2.gz FICZIVAXORJARZ-SKCUWOTOSA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013608 525787953 /nfs/dbraw/zinc/78/79/53/525787953.db2.gz ZMYAAPKPFHHGLI-RBTNQOKQSA-N 0 0 484.546 6.274 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(N(C)C)cc2)C3)o1 ZINC000016392977 525789586 /nfs/dbraw/zinc/78/95/86/525789586.db2.gz TZHVCRHBFMAKOI-WVXBCFDCSA-N 0 0 496.607 5.759 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009373695 525790019 /nfs/dbraw/zinc/79/00/19/525790019.db2.gz ZRXXWNYIYFXEEE-CRICUBBOSA-N 0 0 496.588 6.019 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009272151 525791257 /nfs/dbraw/zinc/79/12/57/525791257.db2.gz DPDGPRUMGYUIDI-AREMUKBSSA-N 0 0 470.569 5.512 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1[N+](=O)[O-] ZINC000016293847 525791336 /nfs/dbraw/zinc/79/13/36/525791336.db2.gz UCUQRCSFHUKVTB-JIPXPUAJSA-N 0 0 498.535 5.601 50 30 JKEARN Cc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009152908 525791421 /nfs/dbraw/zinc/79/14/21/525791421.db2.gz DHCQAVJXFGYASJ-FQEVSTJZSA-N 0 0 462.391 6.348 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCCCC2)cc1 ZINC000009483194 525792633 /nfs/dbraw/zinc/79/26/33/525792633.db2.gz GSWNHSNCGUYRLF-MUUNZHRXSA-N 0 0 457.618 5.624 50 30 JKEARN Cc1c(N(/C=C2/Sc3ccccc3C2=O)C(=O)c2ccccc2F)c(=O)n(-c2ccccc2)n1C ZINC000003238230 525814702 /nfs/dbraw/zinc/81/47/02/525814702.db2.gz ZXLJIKKWGDBTOE-XQNSMLJCSA-N 0 0 485.540 5.100 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccccc3Cl)sc2NC(=O)c2ccc(F)cc2)cc1 ZINC000016754011 525815677 /nfs/dbraw/zinc/81/56/77/525815677.db2.gz VSZKGNOTFZMLJT-MZJWZYIUSA-N 0 0 464.953 6.609 50 30 JKEARN Cc1ccc(-c2nc3cc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)ccc3o2)cc1 ZINC000003143703 525823805 /nfs/dbraw/zinc/82/38/05/525823805.db2.gz JTNFJXRGSPMRSI-LQKURTRISA-N 0 0 494.463 7.163 50 30 JKEARN Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc4ccccc4n32)cc1 ZINC000016751002 525841490 /nfs/dbraw/zinc/84/14/90/525841490.db2.gz ZNVIMQWBLTVXMP-SSEXGKCCSA-N 0 0 499.618 6.856 50 30 JKEARN Cc1c(NC(=O)ONC(=N)c2ccc(Cl)cc2Cl)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000012369848 525850759 /nfs/dbraw/zinc/85/07/59/525850759.db2.gz OUYYTTYUJHTWQE-UHFFFAOYSA-N 0 0 495.779 5.595 50 30 JKEARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccc(F)cc2)COC(C)(C)C4)cc1 ZINC000009183449 525893652 /nfs/dbraw/zinc/89/36/52/525893652.db2.gz KKILWMSQQZXZCM-UVHMKAGCSA-N 0 0 462.550 5.192 50 30 JKEARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2N/N=C/c2ccc(N(C)C)cc2)CCCC4)cc1 ZINC000009145010 525894282 /nfs/dbraw/zinc/89/42/82/525894282.db2.gz USCKEYWCXZLBOE-JVWAILMASA-N 0 0 457.603 5.146 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2ccc(Cl)cc2)cc1 ZINC000002625534 525899037 /nfs/dbraw/zinc/89/90/37/525899037.db2.gz LGDQRNKJJSMQOB-QHCPKHFHSA-N 0 0 453.999 5.043 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2ccc(Cl)cc2)cc1 ZINC000002625535 525899452 /nfs/dbraw/zinc/89/94/52/525899452.db2.gz LGDQRNKJJSMQOB-HSZRJFAPSA-N 0 0 453.999 5.043 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)c3cn(CCC#N)c4ccccc34)nnc2-c2ccccc2)cc1C ZINC000003339859 525900902 /nfs/dbraw/zinc/90/09/02/525900902.db2.gz MDZWUGIEKLVGGI-UHFFFAOYSA-N 0 0 491.620 6.395 50 30 JKEARN C[C@H](/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1C1CCCCC1)c1ccccc1 ZINC000004108298 525918150 /nfs/dbraw/zinc/91/81/50/525918150.db2.gz RWGFKHKLUCIBAK-LMUQDCQISA-N 0 0 484.090 7.076 50 30 JKEARN Cc1c2c(ccc1OC(=O)c1ccc(Br)cc1)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009423086 525932346 /nfs/dbraw/zinc/93/23/46/525932346.db2.gz RBQBONURFHJAFN-YDZHTSKRSA-N 0 0 488.337 6.085 50 30 JKEARN Cc1ccc(/C(=C/C(=C2/Cc3ccccc3C2=O)c2ccccc2)CC(=O)c2ccccc2)cc1 ZINC000008648638 525939880 /nfs/dbraw/zinc/93/98/80/525939880.db2.gz RYXJUPLNPOCPPK-PQJAQNQUSA-N 0 0 454.569 7.544 50 30 JKEARN Cc1c2cc(Br)ccc2oc1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000032910531 525940806 /nfs/dbraw/zinc/94/08/06/525940806.db2.gz SQWFQUUSRDIQJK-MTJSOVHGSA-N 0 0 468.347 5.541 50 30 JKEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)o2)cc1 ZINC000036628626 525957941 /nfs/dbraw/zinc/95/79/41/525957941.db2.gz BGXGXSCHVJWBBG-NTEUORMPSA-N 0 0 454.574 5.285 50 30 JKEARN Cc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Br)cc2)CC[C@@H](C(C)(C)C)C3)o1 ZINC000015946446 525965947 /nfs/dbraw/zinc/96/59/47/525965947.db2.gz BXXPROYGYNKGCN-NKZWWHGNSA-N 0 0 499.474 7.566 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3/c4cc([N+](=O)[O-])ccc4N(C)C3=O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000015016633 525969924 /nfs/dbraw/zinc/96/99/24/525969924.db2.gz YIVZOTBPVAFHGJ-YZYICMKNSA-N 0 0 484.537 5.367 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)c(C)c1 ZINC000004108271 525971189 /nfs/dbraw/zinc/97/11/89/525971189.db2.gz YOWAEGAGDFBALL-SMTACHQSSA-N 0 0 484.090 7.264 50 30 JKEARN Cc1ccc(N=C2NC(=O)C(=C3c4ccccc4N(Cc4ccccc4Cl)C3=O)S2)cc1Cl ZINC000016267562 525971505 /nfs/dbraw/zinc/97/15/05/525971505.db2.gz VROGKZWKYSEFCV-DQRAZIAOSA-N 0 0 494.403 6.951 50 30 JKEARN Cc1ccc(/N=C2C(=N\c3ccc(C)cc3)\N(c3ccc(C)cc3)C(=O)N\2c2ccc(C)cc2)cc1 ZINC000017154901 525971542 /nfs/dbraw/zinc/97/15/42/525971542.db2.gz ONTNHFIRGQBLJI-IUNIZMNESA-N 0 0 472.592 7.827 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000002085679 525973199 /nfs/dbraw/zinc/97/31/99/525973199.db2.gz KSTXEOSFOFNOMR-BKJYUTSDSA-N 0 0 496.607 8.128 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1[N+](=O)[O-] ZINC000015276854 525982039 /nfs/dbraw/zinc/98/20/39/525982039.db2.gz KCYJTVJYLCGTLG-HXOBKFHXSA-N 0 0 466.559 5.278 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013607 525982046 /nfs/dbraw/zinc/98/20/46/525982046.db2.gz ZMYAAPKPFHHGLI-KMRXNPHXSA-N 0 0 484.546 6.274 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000012447666 525982461 /nfs/dbraw/zinc/98/24/61/525982461.db2.gz UGWXEXUCVFLPAR-BCHFMIIMSA-N 0 0 472.585 6.196 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009777951 525982965 /nfs/dbraw/zinc/98/29/65/525982965.db2.gz UILOHAMPATUDDS-ZBLYBZFDSA-N 0 0 476.016 6.496 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000009434520 525983051 /nfs/dbraw/zinc/98/30/51/525983051.db2.gz QGZCXRGPBHLBND-GYCJOSAFSA-N 0 0 453.629 5.965 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1[N+](=O)[O-] ZINC000016293852 525983129 /nfs/dbraw/zinc/98/31/29/525983129.db2.gz UCUQRCSFHUKVTB-IDISGSTGSA-N 0 0 498.535 5.601 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013609 525983161 /nfs/dbraw/zinc/98/31/61/525983161.db2.gz ZMYAAPKPFHHGLI-PIKZIKFNSA-N 0 0 484.546 6.274 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000012447668 525983439 /nfs/dbraw/zinc/98/34/39/525983439.db2.gz WXRKRMYGHYULHA-SIBVEZHUSA-N 0 0 472.585 6.196 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000009435228 525984417 /nfs/dbraw/zinc/98/44/17/525984417.db2.gz WFCUPMJNTGCMOA-SANMLTNESA-N 0 0 483.520 5.847 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009313093 525984569 /nfs/dbraw/zinc/98/45/69/525984569.db2.gz BLMDKLPFQSOYSU-SIBVEZHUSA-N 0 0 453.538 5.139 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccccn2)cc1 ZINC000009483133 525985436 /nfs/dbraw/zinc/98/54/36/525985436.db2.gz MTIDGDIMCYYRJI-LJAQVGFWSA-N 0 0 480.612 5.323 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000009482747 525985956 /nfs/dbraw/zinc/98/59/56/525985956.db2.gz BGDFLQYZVZIHQG-NDEPHWFRSA-N 0 0 486.637 6.309 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1 ZINC000009968661 525987147 /nfs/dbraw/zinc/98/71/47/525987147.db2.gz BLBIGJUEVKSAJW-NIYFSFCBSA-N 0 0 459.387 6.737 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OCc2ccccc2)cc1 ZINC000009805250 525987368 /nfs/dbraw/zinc/98/73/68/525987368.db2.gz VZIKJQHLGLWLLB-HPMVVLTCSA-N 0 0 486.615 7.554 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)c4ccccc4)[C@H]3c3ccccc3)C2)cc1 ZINC000009088183 525987780 /nfs/dbraw/zinc/98/77/80/525987780.db2.gz HOONQMAPLUALQI-DICHSLLOSA-N 0 0 484.599 7.209 50 30 JKEARN C[C@@H](Sc1nc(=O)c2c(-c3cccs3)csc2[nH]1)C(=O)N(CCC#N)c1ccccc1 ZINC000009819166 526004466 /nfs/dbraw/zinc/00/44/66/526004466.db2.gz JIOQRSFOGLCNQR-CQSZACIVSA-N 0 0 466.613 5.141 50 30 JKEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Br)cc2)cc1 ZINC000032943265 526015295 /nfs/dbraw/zinc/01/52/95/526015295.db2.gz RDLMCNBDBFBBLG-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2Cl)cc1 ZINC000002151299 526018917 /nfs/dbraw/zinc/01/89/17/526018917.db2.gz HVXBODNJYLTZLW-RUZDIDTESA-N 0 0 468.984 6.313 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000009512365 526025200 /nfs/dbraw/zinc/02/52/00/526025200.db2.gz VHQCHLCVZXLFHK-NRFANRHFSA-N 0 0 471.315 5.614 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009008738 526026963 /nfs/dbraw/zinc/02/69/63/526026963.db2.gz MDMUTRDNYVYMNT-HSZRJFAPSA-N 0 0 488.996 6.658 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1F ZINC000009472389 526027340 /nfs/dbraw/zinc/02/73/40/526027340.db2.gz SIEPGEMHJDOAKI-HHHXNRCGSA-N 0 0 497.522 6.085 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(I)cc3)[C@@H]2c2ccccc2)cc1 ZINC000009379835 526028367 /nfs/dbraw/zinc/02/83/67/526028367.db2.gz LWPQMKMFSWMBBW-OAQYLSRUSA-N 0 0 495.316 5.383 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009069658 526030893 /nfs/dbraw/zinc/03/08/93/526030893.db2.gz WWUFACJMBCPGCG-VWLOTQADSA-N 0 0 496.632 6.994 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Br)cc3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984281 526030949 /nfs/dbraw/zinc/03/09/49/526030949.db2.gz IKTANDDXGUDFTN-UHFFFAOYSA-N 0 0 468.372 5.716 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2)cc1 ZINC000009271149 526031005 /nfs/dbraw/zinc/03/10/05/526031005.db2.gz YEMBRXVJXDKYTF-QHCPKHFHSA-N 0 0 454.551 6.004 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009019772 526031119 /nfs/dbraw/zinc/03/11/19/526031119.db2.gz IEDKNEHEJRHTTK-DEOSSOPVSA-N 0 0 468.578 6.511 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984359 526031515 /nfs/dbraw/zinc/03/15/15/526031515.db2.gz PDEZWDWSJADEAA-UHFFFAOYSA-N 0 0 462.329 6.091 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Br)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984362 526031819 /nfs/dbraw/zinc/03/18/19/526031819.db2.gz LNAWZCNWPVTTRY-UHFFFAOYSA-N 0 0 472.335 5.546 50 30 JKEARN Cc1cc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3)n2)ccc1OCCC(C)C ZINC000016805862 526038968 /nfs/dbraw/zinc/03/89/68/526038968.db2.gz NGLVDWUOWDZLJO-UHFFFAOYSA-N 0 0 470.560 7.665 50 30 JKEARN Cc1cc(-c2ccc(/N=C/c3c[nH]c4ccccc34)c(C)c2)ccc1/N=C/c1c[nH]c2ccccc12 ZINC000002068641 526040094 /nfs/dbraw/zinc/04/00/94/526040094.db2.gz PHFIDTQUIVZSFU-WMFSDKRHSA-N 0 0 466.588 8.434 50 30 JKEARN Cc1cc(-c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)n2c3ccccc3nc2c1C#N ZINC000006142999 526041412 /nfs/dbraw/zinc/04/14/12/526041412.db2.gz RDSQZRKCGMCLIC-QZTJIDSGSA-N 0 0 458.587 5.001 50 30 JKEARN CSc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012402377 526064407 /nfs/dbraw/zinc/06/44/07/526064407.db2.gz DNPQXVVBGBTEKI-FQEVSTJZSA-N 0 0 490.694 6.774 50 30 JKEARN CSc1ccc([C@@]2(O)[C@H](c3ccccc3)S/C(=N\c3ccccc3)N2c2ccccc2)cc1 ZINC000003196835 526067146 /nfs/dbraw/zinc/06/71/46/526067146.db2.gz JWRDKALOBUJNMN-WZFNDPNHSA-N 0 0 468.647 7.236 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000001127672 526077503 /nfs/dbraw/zinc/07/75/03/526077503.db2.gz UUSCNVCIQFSILI-BVZFJXPGSA-N 0 0 479.667 6.317 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Br)c(C)c1 ZINC000009261279 526089765 /nfs/dbraw/zinc/08/97/65/526089765.db2.gz PEERJCAJHOPFAH-CIAFOILYSA-N 0 0 484.394 6.196 50 30 JKEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccccc1Br ZINC000015018816 526094848 /nfs/dbraw/zinc/09/48/48/526094848.db2.gz LTLJFPYHPNGNMW-SRZZPIQSSA-N 0 0 458.272 5.119 50 30 JKEARN Cc1cc(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c(O)c(Br)c1C ZINC000003087339 526094977 /nfs/dbraw/zinc/09/49/77/526094977.db2.gz VUBIIQDYCMMTOM-CCVNUDIWSA-N 0 0 477.402 7.628 50 30 JKEARN Cc1cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(O)c(Br)c1C ZINC000003087365 526095249 /nfs/dbraw/zinc/09/52/49/526095249.db2.gz CYMCZTHRZNYYFU-OPEKNORGSA-N 0 0 455.739 6.984 50 30 JKEARN Cc1cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c(O)c(Br)c1C ZINC000015134389 526096084 /nfs/dbraw/zinc/09/60/84/526096084.db2.gz KNEXXZRWJDPHFS-OPEKNORGSA-N 0 0 455.739 6.984 50 30 JKEARN Cc1cc(/N=C/c2ccc(/C=N/c3ccc(Br)c(C)c3)cc2)ccc1Br ZINC000018158036 526097455 /nfs/dbraw/zinc/09/74/55/526097455.db2.gz DSTCKLDNNDCLHB-BKHCZYBLSA-N 0 0 470.208 7.330 50 30 JKEARN Cc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(C)n1-c1ccc(C)cc1 ZINC000009246701 526099365 /nfs/dbraw/zinc/09/93/65/526099365.db2.gz AFIBBNKAUURVCY-YKQZZPSBSA-N 0 0 473.686 7.156 50 30 JKEARN Cc1ccc(C(=O)N2c3ccccc3N=C3C[C@H](c4ccco4)CC(=O)C3[C@@H]2c2ccccc2)cc1 ZINC000009264254 526144328 /nfs/dbraw/zinc/14/43/28/526144328.db2.gz AEBPDMZUWJGIMR-JHOBJCJYSA-N 0 0 474.560 6.802 50 30 JKEARN Cc1ccc(C(=O)N2c3ccccc3N=C3C[C@H](c4ccco4)CC(=O)C3[C@H]2c2ccccc2)cc1 ZINC000009264255 526144629 /nfs/dbraw/zinc/14/46/29/526144629.db2.gz AEBPDMZUWJGIMR-YUDQIZAISA-N 0 0 474.560 6.802 50 30 JKEARN COc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c1 ZINC000021722721 526175428 /nfs/dbraw/zinc/17/54/28/526175428.db2.gz XBHYEACGGVAZSB-SANMLTNESA-N 0 0 459.571 5.376 50 30 JKEARN COc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1 ZINC000012371590 526198464 /nfs/dbraw/zinc/19/84/64/526198464.db2.gz OSGRPIZQODDMGA-SBGXGKRISA-N 0 0 477.561 5.037 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)ccc1OC(C)C ZINC000009370578 526199437 /nfs/dbraw/zinc/19/94/37/526199437.db2.gz LQAHLLGZJKCZAA-XMMPIXPASA-N 0 0 476.960 5.609 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)ccc1OCc1ccccc1 ZINC000009380604 526199588 /nfs/dbraw/zinc/19/95/88/526199588.db2.gz WJAQIFXSSWTOGA-MHZLTWQESA-N 0 0 491.547 5.143 50 30 JKEARN Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(C)n1CCc1cccs1 ZINC000022793666 526206662 /nfs/dbraw/zinc/20/66/62/526206662.db2.gz SGZXBPCZNOPXID-UHFFFAOYSA-N 0 0 499.080 5.151 50 30 JKEARN Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1ccccc1Cl ZINC000014358105 526214703 /nfs/dbraw/zinc/21/47/03/526214703.db2.gz QCCMQSOFFJZPHF-UHFFFAOYSA-N 0 0 463.006 6.045 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O ZINC000009158588 526218655 /nfs/dbraw/zinc/21/86/55/526218655.db2.gz RRAAHPAXHHVRHZ-MTJSOVHGSA-N 0 0 481.298 5.302 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O ZINC000009210611 526218769 /nfs/dbraw/zinc/21/87/69/526218769.db2.gz IOINCBBRWBJTHX-MTJSOVHGSA-N 0 0 481.298 5.302 50 30 JKEARN CSc1sc(C)cc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009984553 526234229 /nfs/dbraw/zinc/23/42/29/526234229.db2.gz YAAQPGJICLSPND-NRFANRHFSA-N 0 0 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ZINC000009049950 527123042 /nfs/dbraw/zinc/12/30/42/527123042.db2.gz IYDFCNGTVWVXAL-AFPJDJCSSA-N 0 0 499.744 6.164 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc2ncccc2c1 ZINC000009427440 527132240 /nfs/dbraw/zinc/13/22/40/527132240.db2.gz SMVFYYLXUOAJLA-GXDHUFHOSA-N 0 0 479.377 7.417 50 30 JKEARN O=C1c2ccccc2C2=Nc3ccccc3S[C@@H](c3cccc(OCc4ccc(F)cc4)c3)C12 ZINC000010059700 527133288 /nfs/dbraw/zinc/13/32/88/527133288.db2.gz JMQFREQFWWTVHH-LJAQVGFWSA-N 0 0 465.549 7.271 50 30 JKEARN O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000011024181 527133447 /nfs/dbraw/zinc/13/34/47/527133447.db2.gz GPAZYJJTWQRHKZ-FYJGNVAPSA-N 0 0 492.906 5.845 50 30 JKEARN O=C1c2ccccc2O[C@H](c2ccc(Br)cc2)/C1=C/c1ccc(Br)cc1 ZINC000011615318 527133815 /nfs/dbraw/zinc/13/38/15/527133815.db2.gz SJSXTEUBZXVCLW-OOIVEFLKSA-N 0 0 470.160 6.612 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000020806539 527136126 /nfs/dbraw/zinc/13/61/26/527136126.db2.gz XGEIZGPNYXOWPU-XMMPIXPASA-N 0 0 465.509 5.259 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000020806535 527136594 /nfs/dbraw/zinc/13/65/94/527136594.db2.gz XGEIZGPNYXOWPU-DEOSSOPVSA-N 0 0 465.509 5.259 50 30 JKEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1ccc(Br)cc1 ZINC000020575853 527139156 /nfs/dbraw/zinc/13/91/56/527139156.db2.gz NYDDPXUGEJOKEF-WQRHYEAKSA-N 0 0 493.379 5.136 50 30 JKEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1ccccc1C(F)(F)F ZINC000020575856 527139162 /nfs/dbraw/zinc/13/91/62/527139162.db2.gz NBCHCHQOZKRXBE-WQRHYEAKSA-N 0 0 482.480 5.392 50 30 JKEARN Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1cccc(Br)c1 ZINC000011617279 527139902 /nfs/dbraw/zinc/13/99/02/527139902.db2.gz IQNIAGDLYFXXFL-JLHYYAGUSA-N 0 0 462.774 7.522 50 30 JKEARN Cn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c2ccccc21 ZINC000008991602 527144836 /nfs/dbraw/zinc/14/48/36/527144836.db2.gz XNUACLHZBFIESW-FSJBWODESA-N 0 0 474.310 5.776 50 30 JKEARN Cn1cc(/C=C2/Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c2ccccc21 ZINC000009422807 527144957 /nfs/dbraw/zinc/14/49/57/527144957.db2.gz OVYHJOXLXGQDLL-WYMPLXKRSA-N 0 0 460.327 6.136 50 30 JKEARN O=C(Nc1ccc(Br)cc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576075 527157246 /nfs/dbraw/zinc/15/72/46/527157246.db2.gz VPSPVCLDYJWLKL-MRVPVSSYSA-N 0 0 484.059 5.423 50 30 JKEARN O=S(=O)(N=C(NC(=Nc1ccccc1)Nc1ccccc1)c1ccccc1)c1ccccc1 ZINC000016319444 527159012 /nfs/dbraw/zinc/15/90/12/527159012.db2.gz TVSMTVWHBXAJMO-UHFFFAOYSA-N 0 0 454.555 5.402 50 30 JKEARN O=S(=O)(N=C(NC(=Nc1ccccc1)Nc1ccccc1)c1ccccc1)c1cccs1 ZINC000006457209 527159289 /nfs/dbraw/zinc/15/92/89/527159289.db2.gz DZVCVBHINXKOGV-UHFFFAOYSA-N 0 0 460.584 5.464 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000009762869 527181010 /nfs/dbraw/zinc/18/10/10/527181010.db2.gz ZFGDGXWKUYITRK-XOFWUJAUSA-N 0 0 463.990 5.543 50 30 JKEARN O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 ZINC000033088402 527239812 /nfs/dbraw/zinc/23/98/12/527239812.db2.gz QLHCQCJPHSLGOA-UHFFFAOYSA-N 0 0 485.319 5.100 50 30 JKEARN O=S(=O)(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)c1ccc(Br)cc1 ZINC000003112599 527262491 /nfs/dbraw/zinc/26/24/91/527262491.db2.gz FVICHZMFKONAIP-LPYMAVHISA-N 0 0 495.192 5.730 50 30 JKEARN O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(c2c[nH]c3ccc(F)cc32)CC1 ZINC000023451007 527265411 /nfs/dbraw/zinc/26/54/11/527265411.db2.gz ZIUAVNFJFHFWER-UHFFFAOYSA-N 0 0 494.432 5.913 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4cccc5ccccc54)oc3c2)ccc1Br ZINC000003112971 527325645 /nfs/dbraw/zinc/32/56/45/527325645.db2.gz KUIPWUNEBOYGMS-VULFUBBASA-N 0 0 472.298 7.069 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1Sc1ccc(Br)cc1 ZINC000002570700 527326058 /nfs/dbraw/zinc/32/60/58/527326058.db2.gz OKIPJGIUXWBAHJ-FOKLQQMPSA-N 0 0 465.731 7.052 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033353311 527331678 /nfs/dbraw/zinc/33/16/78/527331678.db2.gz BLNPGBYEWVXKRI-QMMMGPOBSA-N 0 0 473.160 5.679 50 30 JKEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc([N+](=O)[O-])s4)cc3)cc2)s1 ZINC000003161910 527345551 /nfs/dbraw/zinc/34/55/51/527345551.db2.gz CPQKJPOAKKNLOP-RNIAWFEPSA-N 0 0 462.512 6.794 50 30 JKEARN O=[N+]([O-])c1ccc(/N=C/c2cc(Cc3ccc(O)c(/C=N/c4ccc([N+](=O)[O-])cc4)c3)ccc2O)cc1 ZINC000014922745 527345626 /nfs/dbraw/zinc/34/56/26/527345626.db2.gz OHEHLJAPUYDUCA-LPHFKDDMSA-N 0 0 496.479 6.006 50 30 JKEARN O=[N+]([O-])c1ccc(CO/N=C(\c2ccc(Br)cc2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008782011 527352709 /nfs/dbraw/zinc/35/27/09/527352709.db2.gz GMRXPKUBGDDUFO-PEFPXZJOSA-N 0 0 485.765 6.735 50 30 JKEARN O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Cl)cc5)nc4c3)o2)c1 ZINC000009434376 527354027 /nfs/dbraw/zinc/35/40/27/527354027.db2.gz IUDGASXLKKKMGQ-UVHMKAGCSA-N 0 0 478.291 7.720 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC(=CCc2ccccc2F)c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000033154764 527358271 /nfs/dbraw/zinc/35/82/71/527358271.db2.gz AIBJQMUZXNWRCQ-LXASQQDJSA-N 0 0 485.269 5.934 50 30 JKEARN O=C(Cn1cc(/C=C2/Sc3ccccc3C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2 ZINC000015230449 527363952 /nfs/dbraw/zinc/36/39/52/527363952.db2.gz UEIRFYJYQWZTQD-BHGWPJFGSA-N 0 0 454.507 5.338 50 30 JKEARN O=C(Nc1cccc2ccccc21)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068576190 527383198 /nfs/dbraw/zinc/38/31/98/527383198.db2.gz RQSNWKRKWGGSLH-GFCCVEGCSA-N 0 0 455.223 5.813 50 30 JKEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2F)S1 ZINC000009076347 527396001 /nfs/dbraw/zinc/39/60/01/527396001.db2.gz CMRYOHVNOKKTGF-DCBAJMHUSA-N 0 0 465.525 5.168 50 30 JKEARN O=[N+]([O-])c1ccccc1COc1ccc(Br)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000013546246 527400593 /nfs/dbraw/zinc/40/05/93/527400593.db2.gz PPQMUROVCSXHMJ-FSJBWODESA-N 0 0 483.347 5.992 50 30 JKEARN O=C(Nc1ccccc1-c1ccccc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033353294 527402939 /nfs/dbraw/zinc/40/29/39/527402939.db2.gz WFBFZUHBSWNCJE-AWEZNQCLSA-N 0 0 481.261 6.327 50 30 JKEARN O=[N+]([O-])c1cccnc1N=NCc1cc(Br)ccc1OCc1cccc2ccccc21 ZINC000009264393 527405299 /nfs/dbraw/zinc/40/52/99/527405299.db2.gz JWQYWBKSUQVXKF-VULFUBBASA-N 0 0 477.318 5.931 50 30 JKEARN O=C(Nc1ccccc1C(F)(F)F)c1ccsc1/N=C/c1ccc(Br)s1 ZINC000020494855 527411998 /nfs/dbraw/zinc/41/19/98/527411998.db2.gz UGMQGNZQGILBJH-LSFURLLWSA-N 0 0 459.312 6.594 50 30 JKEARN O=C(N(C1CCCCC1)C1CCCCC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033353292 527432079 /nfs/dbraw/zinc/43/20/79/527432079.db2.gz DAPQXBRWSWNBQJ-CQSZACIVSA-N 0 0 493.357 6.516 50 30 JKEARN Nc1c2cc3c(nc2sc1C(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1)CCCC3 ZINC000013574785 527438230 /nfs/dbraw/zinc/43/82/30/527438230.db2.gz UILDACXSYDUWBN-VAWYXSNFSA-N 0 0 459.596 5.967 50 30 JKEARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1)C(F)(F)F ZINC000009041054 527448902 /nfs/dbraw/zinc/44/89/02/527448902.db2.gz WEYSXVKKUBNLON-CMJOXMDJSA-N 0 0 497.429 5.651 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000012347905 527456002 /nfs/dbraw/zinc/45/60/02/527456002.db2.gz FXEXPFFDOIFJNZ-VWLOTQADSA-N 0 0 463.537 5.309 50 30 JKEARN O=C(CN1CCN(c2ccccc2)CC1)Nc1oc2ccccc2c(=O)c1-c1ccc(F)cc1 ZINC000036082771 527468536 /nfs/dbraw/zinc/46/85/36/527468536.db2.gz QOCQXXBFZKXFKJ-UHFFFAOYSA-N 0 0 457.505 5.009 50 30 JKEARN O=c1oc2c(Cl)cc(Cl)cc2cc1-c1csc(N=NCc2ccc(Br)cc2)n1 ZINC000013739236 527497709 /nfs/dbraw/zinc/49/77/09/527497709.db2.gz CYXKNLSEJQRXMQ-LIMNOBDPSA-N 0 0 495.185 6.432 50 30 JKEARN O=C(NC1CCCCC1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000009264380 527514336 /nfs/dbraw/zinc/51/43/36/527514336.db2.gz CWOAFZZHSOOWRV-CLYVBNDRSA-N 0 0 471.557 6.289 50 30 JKEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196223 527522559 /nfs/dbraw/zinc/52/25/59/527522559.db2.gz ORADHSBJPVUNJN-SIBVEZHUSA-N 0 0 486.040 7.162 50 30 JKEARN O=C(Nc1nnc(SCc2ccccc2F)s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000015324172 527536257 /nfs/dbraw/zinc/53/62/57/527536257.db2.gz STZWGCKRNFJRPB-UHFFFAOYSA-N 0 0 481.418 6.259 50 30 JKEARN O=C(Nc1sc(N=NCc2ccccc2Cl)nc1-c1ccccc1)c1ccc(F)cc1 ZINC000012062478 527539777 /nfs/dbraw/zinc/53/97/77/527539777.db2.gz WSMRQGUPUDTQRR-VULFUBBASA-N 0 0 450.926 6.301 50 30 JKEARN O=C(Nc1sc(N=NCc2ccccc2Cl)nc1-c1ccc(F)cc1)c1ccccc1 ZINC000016751618 527540572 /nfs/dbraw/zinc/54/05/72/527540572.db2.gz FKWXZVMZLWEOAS-VULFUBBASA-N 0 0 450.926 6.301 50 30 JKEARN O=C(Nc1sc(N=NCc2c(F)cccc2Cl)nc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000016806354 527540596 /nfs/dbraw/zinc/54/05/96/527540596.db2.gz WFUUJJGAGGRJIB-UVHMKAGCSA-N 0 0 485.371 6.954 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000021658561 527553503 /nfs/dbraw/zinc/55/35/03/527553503.db2.gz BWRPGBIHFQVYPR-QFIPXVFZSA-N 0 0 452.385 6.688 50 30 JKEARN Cc1nn(-c2ccccc2)c2sc(C(=O)C(C#N)c3nc4ccccc4n3Cc3ccccc3)cc12 ZINC000012523742 527557455 /nfs/dbraw/zinc/55/74/55/527557455.db2.gz TWHWQXDKECKOEE-QHCPKHFHSA-N 0 0 487.588 6.284 50 30 JKEARN O=C(/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ncc[nH]1)c1ccccc1 ZINC000009378399 527591631 /nfs/dbraw/zinc/59/16/31/527591631.db2.gz ZWOVFFRDLKWQJD-AQTBWJFISA-N 0 0 464.275 5.764 50 30 JKEARN O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)c1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1 ZINC000012311320 527603549 /nfs/dbraw/zinc/60/35/49/527603549.db2.gz LAQQMMKWKQITTH-RMKNXTFCSA-N 0 0 488.883 5.424 50 30 JKEARN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000015980380 527617885 /nfs/dbraw/zinc/61/78/85/527617885.db2.gz QHOBDTAWXASVPV-XDHOZWIPSA-N 0 0 475.610 5.726 50 30 JKEARN O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(Br)cc2)C1=C(O)C=Cc1ccccc1 ZINC000009380110 527629971 /nfs/dbraw/zinc/62/99/71/527629971.db2.gz TUTYXHSZWPCUBQ-LJJIPZOBSA-N 0 0 460.327 5.632 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccc(Cl)cc2)C1=C(O)C=Cc1ccccc1 ZINC000009271880 527630696 /nfs/dbraw/zinc/63/06/96/527630696.db2.gz TWMDCZUVCJVBEX-VTJDKEBTSA-N 0 0 483.873 6.541 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C(O)C=Cc1ccccc1 ZINC000009019834 527630953 /nfs/dbraw/zinc/63/09/53/527630953.db2.gz IQZIAAKJQDOIHW-OTOIZHKDSA-N 0 0 494.425 5.796 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C(O)C=Cc1ccccc1 ZINC000009111003 527631046 /nfs/dbraw/zinc/63/10/46/527631046.db2.gz ZLEQUAHCDQGXOZ-ZVQQDINOSA-N 0 0 494.425 5.796 50 30 JKEARN O=C(/C=C\c1cc2c(cc1[N+](=O)[O-])OCCO2)c1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1 ZINC000033246220 527653788 /nfs/dbraw/zinc/65/37/88/527653788.db2.gz LAQQMMKWKQITTH-TWGQIWQCSA-N 0 0 488.883 5.424 50 30 JKEARN O=C(C1=C(Nc2ccccc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000001877036 527671142 /nfs/dbraw/zinc/67/11/42/527671142.db2.gz CAJOLUPHMJIXHH-HHHXNRCGSA-N 0 0 475.504 5.932 50 30 JKEARN O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1cccc(OCc2c(F)cccc2Cl)c1 ZINC000008782091 527671157 /nfs/dbraw/zinc/67/11/57/527671157.db2.gz PEUQQRFCERCIAE-ORBVJSQLSA-N 0 0 480.750 7.140 50 30 JKEARN FC(F)(F)c1cnc(N2CCC(=NOCc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1 ZINC000020218517 527689164 /nfs/dbraw/zinc/68/91/64/527689164.db2.gz WRPQDAIEPLDIMU-UHFFFAOYSA-N 0 0 452.691 6.234 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102368749 534967594 /nfs/dbraw/zinc/96/75/94/534967594.db2.gz HQTZCNUUFIRKTL-AYWGPLOBSA-N 0 0 462.933 5.144 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102368900 534967635 /nfs/dbraw/zinc/96/76/35/534967635.db2.gz STPNJRSIZRAZIB-AYWGPLOBSA-N 0 0 497.378 5.798 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102368663 534967768 /nfs/dbraw/zinc/96/77/68/534967768.db2.gz YXQPCRDTJWLCKS-NPJIAGGLSA-N 0 0 456.542 5.619 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102368605 534967953 /nfs/dbraw/zinc/96/79/53/534967953.db2.gz NWIOEWSNJDUPFQ-CJJGVWJISA-N 0 0 484.596 5.788 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102368611 534968009 /nfs/dbraw/zinc/96/80/09/534968009.db2.gz FNLKDPZNCUQNIC-MOBKVPTQSA-N 0 0 476.598 5.854 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102368961 534968472 /nfs/dbraw/zinc/96/84/72/534968472.db2.gz HWZCEXLJOLVYFP-ZHHPLPSFSA-N 0 0 462.933 5.144 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(C3CC3)nc3sc4c(c32)CCCCC4)CC1 ZINC000102992406 534979910 /nfs/dbraw/zinc/97/99/10/534979910.db2.gz NHZHJFHNCLITDU-UHFFFAOYSA-N 0 0 454.684 5.847 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(OC)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000102616737 534981831 /nfs/dbraw/zinc/98/18/31/534981831.db2.gz MHBDSUWLVMYPLX-INIZCTEOSA-N 0 0 499.848 5.063 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc(-n2nc(OC)nc2-c2ccccc2C)cc1 ZINC000103000158 534983102 /nfs/dbraw/zinc/98/31/02/534983102.db2.gz NICFLDSLFYTZSY-UHFFFAOYSA-N 0 0 462.638 7.111 50 30 JKEARN CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@@H]3C2=O)c1 ZINC000102539131 534983236 /nfs/dbraw/zinc/98/32/36/534983236.db2.gz AIXOHVGPXAYSGE-RTVRTQBESA-N 0 0 489.656 7.057 50 30 JKEARN CCCCCCCCCCCC(=O)N[C@H](C)C(=O)Nc1nnc(-c2cccc(OC)c2)s1 ZINC000102999927 534983516 /nfs/dbraw/zinc/98/35/16/534983516.db2.gz AMNAWJRVRPASDV-GOSISDBHSA-N 0 0 460.644 5.578 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=S)NC=C1C(=O)Cc2ccccc2C1=O ZINC000102299806 534984158 /nfs/dbraw/zinc/98/41/58/534984158.db2.gz MLUMUEODUSHWJR-SOYKGTTHSA-N 0 0 498.777 7.604 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000102677820 534986218 /nfs/dbraw/zinc/98/62/18/534986218.db2.gz YEWIJVOWTYFCGA-VEEOACQBSA-N 0 0 468.641 7.977 50 30 JKEARN CCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000102684405 534987327 /nfs/dbraw/zinc/98/73/27/534987327.db2.gz PSPGBYBRADQCNN-PQHLKRTFSA-N 0 0 470.613 7.287 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102498063 535326652 /nfs/dbraw/zinc/32/66/52/535326652.db2.gz ARMNLCNGJIXLCO-YFVVEFNMSA-N 0 0 497.591 5.811 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102868836 535327616 /nfs/dbraw/zinc/32/76/16/535327616.db2.gz NZCVRPPRIRGUAE-IUKMQXEJSA-N 0 0 490.556 5.577 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000102735117 535373776 /nfs/dbraw/zinc/37/37/76/535373776.db2.gz OAXZTOHSWRSBAJ-PLWHFILJSA-N 0 0 468.553 5.150 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102644946 535373887 /nfs/dbraw/zinc/37/38/87/535373887.db2.gz BKNLREGFAPKCRV-PLWHFILJSA-N 0 0 468.553 5.150 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102644949 535373933 /nfs/dbraw/zinc/37/39/33/535373933.db2.gz BKNLREGFAPKCRV-IOUQRVAPSA-N 0 0 468.553 5.150 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102540220 535442925 /nfs/dbraw/zinc/44/29/25/535442925.db2.gz RSRGGDIJGWMNDJ-ZHHPLPSFSA-N 0 0 470.550 5.630 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102701171 535827850 /nfs/dbraw/zinc/82/78/50/535827850.db2.gz NBWHFKJFNZAVJF-SBXHHDGASA-N 0 0 486.593 6.510 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102732511 535828510 /nfs/dbraw/zinc/82/85/10/535828510.db2.gz UUIGQQGDDQQUHB-MOBKVPTQSA-N 0 0 474.538 5.395 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102701686 535828560 /nfs/dbraw/zinc/82/85/60/535828560.db2.gz ODBMHAHXNRMVFV-SBXHHDGASA-N 0 0 484.577 5.802 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102732507 535828658 /nfs/dbraw/zinc/82/86/58/535828658.db2.gz UUIGQQGDDQQUHB-HOGKFDNTSA-N 0 0 474.538 5.395 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102727517 535828827 /nfs/dbraw/zinc/82/88/27/535828827.db2.gz QYAQZMWHVQCOJO-NXLSWJSLSA-N 0 0 484.577 5.802 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102694942 535829033 /nfs/dbraw/zinc/82/90/33/535829033.db2.gz ONCVGNXYWBWSHW-AYWGPLOBSA-N 0 0 499.548 5.702 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102715751 535829403 /nfs/dbraw/zinc/82/94/03/535829403.db2.gz WNZUGVUGYNGZHP-AYWGPLOBSA-N 0 0 472.566 6.201 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102733317 535829426 /nfs/dbraw/zinc/82/94/26/535829426.db2.gz RFMDYXGOMOTFDO-SBXHHDGASA-N 0 0 484.577 5.802 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102713034 535829687 /nfs/dbraw/zinc/82/96/87/535829687.db2.gz NGLWTDOVJSBSLY-ZHHPLPSFSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccs3)sc2c1 ZINC000102734801 535829935 /nfs/dbraw/zinc/82/99/35/535829935.db2.gz RUOLEQPRRUPQSO-NHFXJNLRSA-N 0 0 464.543 5.686 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000102733680 535830008 /nfs/dbraw/zinc/83/00/08/535830008.db2.gz TZTSHEYBQPALMK-HOGKFDNTSA-N 0 0 474.538 5.395 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102700645 535830058 /nfs/dbraw/zinc/83/00/58/535830058.db2.gz KNJHTAUEFIECJX-AYWGPLOBSA-N 0 0 488.996 6.447 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102712335 535830096 /nfs/dbraw/zinc/83/00/96/535830096.db2.gz AWBIXGZMMHWXSA-MOBKVPTQSA-N 0 0 485.521 5.393 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102717083 535830193 /nfs/dbraw/zinc/83/01/93/535830193.db2.gz NITFDUJMLRKTIE-ZHHPLPSFSA-N 0 0 470.550 5.494 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102708154 535830392 /nfs/dbraw/zinc/83/03/92/535830392.db2.gz FQLVQKCHLQFEBH-ZHHPLPSFSA-N 0 0 486.593 6.376 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000102713315 535830448 /nfs/dbraw/zinc/83/04/48/535830448.db2.gz DBTBOAMDGLHNMF-AYWGPLOBSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccco3)sc2c1 ZINC000102707381 535830863 /nfs/dbraw/zinc/83/08/63/535830863.db2.gz OBIXZTVLYSKRFP-MRJHHRETSA-N 0 0 460.511 5.087 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000102704714 535830948 /nfs/dbraw/zinc/83/09/48/535830948.db2.gz YQRANNYYIWRRDJ-MOBKVPTQSA-N 0 0 474.969 6.138 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102878688 536568367 /nfs/dbraw/zinc/56/83/67/536568367.db2.gz RSNRZQJKGVTMKF-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102883117 536568631 /nfs/dbraw/zinc/56/86/31/536568631.db2.gz CPWDFGHFTCKBRB-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)o2)cc1C ZINC000102722916 536568648 /nfs/dbraw/zinc/56/86/48/536568648.db2.gz BUUBFHDDIFALDR-MOBKVPTQSA-N 0 0 474.538 5.449 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102883118 536569661 /nfs/dbraw/zinc/56/96/61/536569661.db2.gz CPWDFGHFTCKBRB-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102926905 536570054 /nfs/dbraw/zinc/57/00/54/536570054.db2.gz PGGIVRPOBUMEIR-HOGKFDNTSA-N 0 0 490.968 5.893 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccc(F)c2)cc1 ZINC000102883022 536570073 /nfs/dbraw/zinc/57/00/73/536570073.db2.gz GBZSCGWNGTYBAZ-BUANBSPESA-N 0 0 488.540 5.687 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O ZINC000102877704 537042143 /nfs/dbraw/zinc/04/21/43/537042143.db2.gz UJCFBCVETQNXTI-VJJXQLHZSA-N 0 0 464.590 6.521 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2cccs2)c1 ZINC000102733275 537073398 /nfs/dbraw/zinc/07/33/98/537073398.db2.gz YGQAHDSXWZYFET-PGVNHDJNSA-N 0 0 476.579 5.610 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000102712875 537073427 /nfs/dbraw/zinc/07/34/27/537073427.db2.gz QSBPPKBTYDYCME-IUKMQXEJSA-N 0 0 498.604 6.363 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccs2)c1 ZINC000102701905 537073973 /nfs/dbraw/zinc/07/39/73/537073973.db2.gz YOTPZUCKQCRLQK-NHFXJNLRSA-N 0 0 462.552 5.301 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)c1 ZINC000102730799 537074273 /nfs/dbraw/zinc/07/42/73/537074273.db2.gz CZWHFAMIQGRDNY-BUANBSPESA-N 0 0 488.540 5.687 50 30 JKEARN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000239403092 574420571 /nfs/dbraw/zinc/42/05/71/574420571.db2.gz RMIVRCBSQPCSCQ-SLCMKDCSSA-N 0 0 484.721 6.501 50 30 endogenous,in-man JKEARN COc1ccc(C(=O)C[C@H](c2ccc(OC)cc2)[C@@H](C#N)c2ccc(Br)cc2)cc1 ZINC000000624479 553713068 /nfs/dbraw/zinc/71/30/68/553713068.db2.gz XAVSKTZZLNLNQK-RPWUZVMVSA-N 0 0 464.359 6.130 50 30 JKEARN COc1ccc([C@H](CC(=O)c2ccc(Cl)c(Cl)c2)[C@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624403 553713113 /nfs/dbraw/zinc/71/31/13/553713113.db2.gz DJDJSRZITWQFQP-OALUTQOASA-N 0 0 489.399 5.519 50 30 JKEARN COc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2Cl)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624440 553713147 /nfs/dbraw/zinc/71/31/47/553713147.db2.gz HBJKJMJSTQURPS-WOJBJXKFSA-N 0 0 489.399 5.519 50 30 JKEARN COc1ccc([C@H](CC(=O)c2ccc(Cl)cc2Cl)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624442 553713166 /nfs/dbraw/zinc/71/31/66/553713166.db2.gz HBJKJMJSTQURPS-VQTJNVASSA-N 0 0 489.399 5.519 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1 ZINC000000627427 553715212 /nfs/dbraw/zinc/71/52/12/553715212.db2.gz JZEBQTYTTOKBRL-UHFFFAOYSA-N 0 0 455.598 6.239 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1c(Cl)cccc1Cl)sc1c2CCC1 ZINC000000628469 553715953 /nfs/dbraw/zinc/71/59/53/553715953.db2.gz NJMLHRSKVSHHBA-UHFFFAOYSA-N 0 0 466.415 5.170 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000000628512 553715984 /nfs/dbraw/zinc/71/59/84/553715984.db2.gz KSMRZMQNXUONJW-UHFFFAOYSA-N 0 0 495.601 5.580 50 30 JKEARN CC1(C)Cc2nc(SCC(=O)c3ccc4c(c3)OCCO4)c(C#N)c(-c3ccccc3)c2C(=O)C1 ZINC000000630358 553717156 /nfs/dbraw/zinc/71/71/56/553717156.db2.gz SPTXFSBNNCAYCK-UHFFFAOYSA-N 0 0 484.577 5.522 50 30 JKEARN CCc1c(C#N)c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2c1C(=O)CC(C)(C)C2 ZINC000000630362 553717164 /nfs/dbraw/zinc/71/71/64/553717164.db2.gz NZYNMTSXHLMTNT-UHFFFAOYSA-N 0 0 471.626 6.053 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(F)cc3)nc3c2C(=O)CC(C)(C)C3)cc1 ZINC000000630298 553717213 /nfs/dbraw/zinc/71/72/13/553717213.db2.gz XVMOXARQNKDYGQ-UHFFFAOYSA-N 0 0 489.572 5.654 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000000632126 553718875 /nfs/dbraw/zinc/71/88/75/553718875.db2.gz YMCLXAYTLJFLIZ-UHFFFAOYSA-N 0 0 491.594 5.079 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1 ZINC000000632765 553719162 /nfs/dbraw/zinc/71/91/62/553719162.db2.gz OIHLPEJCKIOBBO-RUZDIDTESA-N 0 0 466.493 5.554 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc2sc(CC)cc2c1=O ZINC000000641601 553723888 /nfs/dbraw/zinc/72/38/88/553723888.db2.gz YYIZDUHRDCXPOI-UHFFFAOYSA-N 0 0 454.404 5.244 50 30 JKEARN N#Cc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)c(Cl)c2)N3)cc1 ZINC000000646962 553728015 /nfs/dbraw/zinc/72/80/15/553728015.db2.gz FFDRPRRMEJZJHW-WMZOPIPTSA-N 0 0 480.277 5.974 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1cccc(Cl)c1 ZINC000000647978 553729058 /nfs/dbraw/zinc/72/90/58/553729058.db2.gz YNSQPHWOCNCFRS-RBTNQOKQSA-N 0 0 456.973 6.569 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC)cc1OC ZINC000000648004 553729092 /nfs/dbraw/zinc/72/90/92/553729092.db2.gz MWPLONPJNKCEJD-UZTOHYMASA-N 0 0 491.584 5.026 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2F)cc1OC ZINC000000648440 553729523 /nfs/dbraw/zinc/72/95/23/553729523.db2.gz GMOPBNLKAVNLQH-UZTOHYMASA-N 0 0 493.575 5.404 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2Cl)o1 ZINC000000648660 553729697 /nfs/dbraw/zinc/72/96/97/553729697.db2.gz SQYWXJNHSSTZHD-HSZRJFAPSA-N 0 0 459.901 5.182 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1 ZINC000000648790 553730092 /nfs/dbraw/zinc/73/00/92/553730092.db2.gz MWMLIXCWNYSLAG-XMMPIXPASA-N 0 0 485.939 5.208 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000000648999 553730296 /nfs/dbraw/zinc/73/02/96/553730296.db2.gz JKHOBYTUHGGBCE-XMMPIXPASA-N 0 0 491.584 5.073 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1 ZINC000000649452 553730769 /nfs/dbraw/zinc/73/07/69/553730769.db2.gz POOOOZLYSPZRFX-VWLOTQADSA-N 0 0 499.966 5.598 50 30 JKEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000000651945 553733105 /nfs/dbraw/zinc/73/31/05/553733105.db2.gz NYHUOVDGHFNILE-BTYSJIOQSA-N 0 0 499.607 5.849 50 30 JKEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000000651956 553733173 /nfs/dbraw/zinc/73/31/73/553733173.db2.gz NYHUOVDGHFNILE-IADCTJSHSA-N 0 0 499.607 5.849 50 30 JKEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000000653974 553734521 /nfs/dbraw/zinc/73/45/21/553734521.db2.gz WNLDDETUNLCWFH-UHFFFAOYSA-N 0 0 458.396 5.431 50 30 JKEARN Cc1cc(Br)ccc1NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N ZINC000000662228 553739902 /nfs/dbraw/zinc/73/99/02/553739902.db2.gz MGCYGEKRVMTLSK-UHFFFAOYSA-N 0 0 482.359 5.151 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1OC ZINC000000662420 553740284 /nfs/dbraw/zinc/74/02/84/553740284.db2.gz NBINDRAJLBIWMB-MHZLTWQESA-N 0 0 454.526 5.521 50 30 JKEARN C[C@H]1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663905 553740763 /nfs/dbraw/zinc/74/07/63/553740763.db2.gz UZQGEFCYZVDUGZ-NSHDSACASA-N 0 0 476.549 5.250 50 30 JKEARN CC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3nccs3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663944 553740848 /nfs/dbraw/zinc/74/08/48/553740848.db2.gz BSAUEUBMGBHFES-NSHDSACASA-N 0 0 454.543 5.310 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)Nc2ccccc2)c1 ZINC000000665646 553741919 /nfs/dbraw/zinc/74/19/19/553741919.db2.gz NPTRHDLMGJUAIJ-UHFFFAOYSA-N 0 0 499.607 6.104 50 30 JKEARN Cc1ccc(NC(=O)COc2cccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)c2)cc1Cl ZINC000000665839 553742022 /nfs/dbraw/zinc/74/20/22/553742022.db2.gz SHVYAFWMFOTRDB-UHFFFAOYSA-N 0 0 491.971 5.794 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2OC(C)C)cc1 ZINC000000666822 553742872 /nfs/dbraw/zinc/74/28/72/553742872.db2.gz SJEVRCWITSAGFZ-PIKZIKFNSA-N 0 0 489.612 5.796 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000668525 553743820 /nfs/dbraw/zinc/74/38/20/553743820.db2.gz HYUSPDDMULAOOD-FNZWTVRRSA-N 0 0 469.972 5.735 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccc(Cl)cc2)o1 ZINC000000669575 553744393 /nfs/dbraw/zinc/74/43/93/553744393.db2.gz MWEMBLVTWCCSBT-HHHXNRCGSA-N 0 0 474.988 6.627 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000000669562 553744474 /nfs/dbraw/zinc/74/44/74/553744474.db2.gz FOYAGCWCFXBYNI-AREMUKBSSA-N 0 0 471.513 6.018 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)C[C@@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(=O)CC ZINC000000672262 553745908 /nfs/dbraw/zinc/74/59/08/553745908.db2.gz JAIHIIJDCNIEES-JCOAXYOVSA-N 0 0 496.607 6.405 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000000673659 553746750 /nfs/dbraw/zinc/74/67/50/553746750.db2.gz ALOQWQXCNQHPRH-DEOSSOPVSA-N 0 0 467.949 5.069 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000674187 553747558 /nfs/dbraw/zinc/74/75/58/553747558.db2.gz YTCJNVGEBCRONS-MRDQGFSESA-N 0 0 457.486 5.498 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N3)CCCCC2 ZINC000000674764 553748423 /nfs/dbraw/zinc/74/84/23/553748423.db2.gz LULYLQDGOSHEJK-KBXCAEBGSA-N 0 0 475.496 5.591 50 30 JKEARN COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1OC ZINC000000675302 553749010 /nfs/dbraw/zinc/74/90/10/553749010.db2.gz VRWHFOUMTHNDGM-UHFFFAOYSA-N 0 0 469.566 5.983 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2Cl)cc1OC ZINC000000678937 553752267 /nfs/dbraw/zinc/75/22/67/553752267.db2.gz OVOWDFHDMRVDDJ-HFJWLAOPSA-N 0 0 496.003 5.670 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000000678971 553752301 /nfs/dbraw/zinc/75/23/01/553752301.db2.gz FOORBQMDFHFEIA-AVRWGWEMSA-N 0 0 481.976 5.282 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000000681715 553753862 /nfs/dbraw/zinc/75/38/62/553753862.db2.gz INPCCUYFMCUOJH-YHAMSUFESA-N 0 0 475.932 6.236 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O ZINC000000685707 553756177 /nfs/dbraw/zinc/75/61/77/553756177.db2.gz JJPGTIZLYKLPGF-GDJIYFAZSA-N 0 0 456.542 5.779 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000000685661 553756192 /nfs/dbraw/zinc/75/61/92/553756192.db2.gz SJZPTPZOLUIATD-MRDQGFSESA-N 0 0 475.932 6.236 50 30 JKEARN CCN(CC)c1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccccc3)C2)cc1 ZINC000000685695 553756228 /nfs/dbraw/zinc/75/62/28/553756228.db2.gz KSXUUEVWOWFWOE-WBBHLRKXSA-N 0 0 479.624 6.453 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000000685662 553756298 /nfs/dbraw/zinc/75/62/98/553756298.db2.gz SJZPTPZOLUIATD-WGDIFIGCSA-N 0 0 475.932 6.236 50 30 JKEARN CN1c2ccc(Br)cc2/C(=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)C1=O ZINC000000686719 553756776 /nfs/dbraw/zinc/75/67/76/553756776.db2.gz CPOMNTBAMVECDA-PBEZBYSDSA-N 0 0 456.409 5.630 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000000688522 553758092 /nfs/dbraw/zinc/75/80/92/553758092.db2.gz HUOKSJYYEFDRGI-AUUYWEPGSA-N 0 0 458.341 5.241 50 30 JKEARN N#Cc1ccc(-c2ccccc2)nc1SCC(=O)N1c2ccccc2Sc2ccccc21 ZINC000000688338 553758101 /nfs/dbraw/zinc/75/81/01/553758101.db2.gz IGWHLOSWDWVKNA-UHFFFAOYSA-N 0 0 451.576 6.542 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000000688525 553758357 /nfs/dbraw/zinc/75/83/57/553758357.db2.gz HUOKSJYYEFDRGI-LIRRHRJNSA-N 0 0 458.341 5.241 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000689583 553758816 /nfs/dbraw/zinc/75/88/16/553758816.db2.gz NDNLTKHWSDMUGU-HSZRJFAPSA-N 0 0 482.527 5.225 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000000696114 553760114 /nfs/dbraw/zinc/76/01/14/553760114.db2.gz VEGVZPDUOLNTFW-UHFFFAOYSA-N 0 0 452.547 5.411 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)o1 ZINC000000702695 553761307 /nfs/dbraw/zinc/76/13/07/553761307.db2.gz FTCDQEDDLVTOOH-QPPBQGQZSA-N 0 0 459.498 5.138 50 30 JKEARN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C ZINC000000702683 553761317 /nfs/dbraw/zinc/76/13/17/553761317.db2.gz ALJNBVUDYWDWDO-VWLOTQADSA-N 0 0 493.531 5.631 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(CC)CC)cc2)cc1 ZINC000000702694 553761355 /nfs/dbraw/zinc/76/13/55/553761355.db2.gz YBGFXLLKJPCPOA-RUZDIDTESA-N 0 0 474.557 5.303 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1 ZINC000000702696 553761364 /nfs/dbraw/zinc/76/13/64/553761364.db2.gz FTCDQEDDLVTOOH-ZJSXRUAMSA-N 0 0 459.498 5.138 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000702752 553761658 /nfs/dbraw/zinc/76/16/58/553761658.db2.gz MCFVHHAQMZTJNI-AZGAKELHSA-N 0 0 487.527 5.162 50 30 JKEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000000702955 553761679 /nfs/dbraw/zinc/76/16/79/553761679.db2.gz DRWORYJWODYSPZ-QFIPXVFZSA-N 0 0 496.350 5.605 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000000703356 553762346 /nfs/dbraw/zinc/76/23/46/553762346.db2.gz IKKQVPHNHGDTAX-MHZLTWQESA-N 0 0 494.522 5.578 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000000708247 553764923 /nfs/dbraw/zinc/76/49/23/553764923.db2.gz OXSJJHTYAPZJSG-PEBXRYMYSA-N 0 0 476.787 6.181 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000000708246 553764947 /nfs/dbraw/zinc/76/49/47/553764947.db2.gz OXSJJHTYAPZJSG-JLCFBVMHSA-N 0 0 476.787 6.181 50 30 JKEARN CC(C)(C)c1cc(-c2ccco2)c(C#N)c(SCC(=O)c2ccc(Br)cc2)n1 ZINC000000708883 553765085 /nfs/dbraw/zinc/76/50/85/553765085.db2.gz ZVDODZSYJNCDDQ-UHFFFAOYSA-N 0 0 455.377 6.248 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 ZINC000000708850 553765116 /nfs/dbraw/zinc/76/51/16/553765116.db2.gz FCIMAGNJPMTITG-DXPJPUQTSA-N 0 0 489.369 6.157 50 30 JKEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC(=O)N(C)C ZINC000000709330 553765425 /nfs/dbraw/zinc/76/54/25/553765425.db2.gz PMEKRHKAJMGLOR-UHFFFAOYSA-N 0 0 467.562 5.156 50 30 JKEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC ZINC000000709522 553765470 /nfs/dbraw/zinc/76/54/70/553765470.db2.gz DLADOAYNOOCYAW-QLXKLKPCSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc4c(c2)OCO4)C3)cc(OC)c1O ZINC000000709613 553765605 /nfs/dbraw/zinc/76/56/05/553765605.db2.gz RCAUWRILWVSLSD-JWIGPWBQSA-N 0 0 486.524 5.118 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000000709546 553765615 /nfs/dbraw/zinc/76/56/15/553765615.db2.gz SXBAXNMJXXZIDI-PIIWDFAUSA-N 0 0 454.526 5.600 50 30 JKEARN CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)cc1 ZINC000000709604 553765636 /nfs/dbraw/zinc/76/56/36/553765636.db2.gz NIVRUGCPUFLHMO-XRHLQHRESA-N 0 0 456.567 6.117 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc3ccccc32)cc1 ZINC000000710562 553766348 /nfs/dbraw/zinc/76/63/48/553766348.db2.gz VEIVWQIPINGPQX-MHZLTWQESA-N 0 0 453.538 5.560 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 ZINC000000710787 553766384 /nfs/dbraw/zinc/76/63/84/553766384.db2.gz OBWWIRKFEJLXJK-HSZRJFAPSA-N 0 0 455.476 5.459 50 30 JKEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c(C)c1 ZINC000000710527 553766424 /nfs/dbraw/zinc/76/64/24/553766424.db2.gz OOLIUENMFXLUKH-BOLJVCIBSA-N 0 0 467.925 5.061 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2 ZINC000000710641 553766442 /nfs/dbraw/zinc/76/64/42/553766442.db2.gz INSVBKASFRTAHE-GKVSMKOHSA-N 0 0 463.350 6.568 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2Br)[C@@H](C(=O)c2ccccc2)[C@@H]2C=Cc3ccccc3N21 ZINC000000711310 553766680 /nfs/dbraw/zinc/76/66/80/553766680.db2.gz UGEPNSVAQNRUSN-CCDWMCETSA-N 0 0 480.365 5.733 50 30 JKEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000000711334 553766744 /nfs/dbraw/zinc/76/67/44/553766744.db2.gz RAOSMWNARABGBG-JIMJEQGWSA-N 0 0 465.940 5.633 50 30 JKEARN CC(C)OC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000713164 553767555 /nfs/dbraw/zinc/76/75/55/553767555.db2.gz SDWJEFCPYXWCLW-UHFFFAOYSA-N 0 0 466.574 5.417 50 30 JKEARN CCOC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000000714201 553767726 /nfs/dbraw/zinc/76/77/26/553767726.db2.gz PGFYKXPENSUFBJ-HSZRJFAPSA-N 0 0 496.991 5.010 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000000717033 553769018 /nfs/dbraw/zinc/76/90/18/553769018.db2.gz GROCIZPIUGGMEV-ODCWNRFASA-N 0 0 462.571 5.753 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000000717044 553769260 /nfs/dbraw/zinc/76/92/60/553769260.db2.gz BPOZOAGOPKFKDE-KDYSTLNUSA-N 0 0 485.605 5.862 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000000717367 553769357 /nfs/dbraw/zinc/76/93/57/553769357.db2.gz RAXUPLCJGBXASB-YUDQIZAISA-N 0 0 474.560 6.802 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(Br)ccc1F ZINC000000717506 553769531 /nfs/dbraw/zinc/76/95/31/553769531.db2.gz AITRKWKKHANSIN-LRTDBIEQSA-N 0 0 490.394 5.574 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(Br)ccc1F ZINC000000717504 553769552 /nfs/dbraw/zinc/76/95/52/553769552.db2.gz AITRKWKKHANSIN-YEJXKQKISA-N 0 0 490.394 5.574 50 30 JKEARN CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc(Br)c1O ZINC000000717972 553769798 /nfs/dbraw/zinc/76/97/98/553769798.db2.gz ZJDILBBHTUOOOP-XMMPIXPASA-N 0 0 464.359 6.380 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1cccs1 ZINC000000718136 553770201 /nfs/dbraw/zinc/77/02/01/553770201.db2.gz IKQRYZMCLVNHLZ-AFJIDDCJSA-N 0 0 484.665 7.356 50 30 JKEARN CC(C)C(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1ccncc1 ZINC000000719214 553770959 /nfs/dbraw/zinc/77/09/59/553770959.db2.gz FUQXYRNPIYZOII-YUDQIZAISA-N 0 0 493.651 6.936 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Cl)c1O ZINC000000720488 553772002 /nfs/dbraw/zinc/77/20/02/553772002.db2.gz ZPTAUJDATJAHKY-SXBQZSJRSA-N 0 0 481.379 6.687 50 30 JKEARN O=c1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)oc2ccc(Cl)cc12 ZINC000000720713 553772469 /nfs/dbraw/zinc/77/24/69/553772469.db2.gz YCHICRPJLQMNCN-PTFIGZPYSA-N 0 0 474.969 6.487 50 30 JKEARN Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2Cc2ccccc2)cc1 ZINC000000722029 553772959 /nfs/dbraw/zinc/77/29/59/553772959.db2.gz VRBQGSMIROEVGP-VUTHCHCSSA-N 0 0 480.593 5.944 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000000723858 553773258 /nfs/dbraw/zinc/77/32/58/553773258.db2.gz ZEBCRDDFRDRFPS-DEOSSOPVSA-N 0 0 465.977 5.696 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2scc(-c3ccco3)c2c1=O ZINC000000723917 553773264 /nfs/dbraw/zinc/77/32/64/553773264.db2.gz FWQXGCRJRZXSSI-UHFFFAOYSA-N 0 0 451.573 5.252 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000726674 553774293 /nfs/dbraw/zinc/77/42/93/553774293.db2.gz MNNSCQITPCOAHO-AREMUKBSSA-N 0 0 475.585 5.441 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000000729475 553775143 /nfs/dbraw/zinc/77/51/43/553775143.db2.gz CDMIFFLHUZUSLL-DFXYEROKSA-N 0 0 498.623 6.815 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2 ZINC000000729575 553775244 /nfs/dbraw/zinc/77/52/44/553775244.db2.gz TWQKDUQVTPTQCC-YEBMWUKDSA-N 0 0 450.947 6.110 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc(I)c1)Nc1ccccc1N2 ZINC000000729485 553775289 /nfs/dbraw/zinc/77/52/89/553775289.db2.gz UHJDUAUZASZCQZ-IQMFZBJNSA-N 0 0 498.389 6.332 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc1OC ZINC000000729567 553775292 /nfs/dbraw/zinc/77/52/92/553775292.db2.gz ZFXNLNXYSGGIRB-KWMCUTETSA-N 0 0 458.533 6.213 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(I)c1)Nc1ccccc1N2 ZINC000000729487 553775309 /nfs/dbraw/zinc/77/53/09/553775309.db2.gz UHJDUAUZASZCQZ-NPMXOYFQSA-N 0 0 498.389 6.332 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc3ccccc32)cc1OC ZINC000000781101 553779130 /nfs/dbraw/zinc/77/91/30/553779130.db2.gz LWVQULLXFUCDED-JCOAXYOVSA-N 0 0 476.576 6.837 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781245 553779393 /nfs/dbraw/zinc/77/93/93/553779393.db2.gz RGVRSVNSYCTZOW-VOIUYBSRSA-N 0 0 475.566 5.168 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC ZINC000000781250 553779398 /nfs/dbraw/zinc/77/93/98/553779398.db2.gz HWAJYZSKDVLBHP-MWTRTKDXSA-N 0 0 467.587 5.079 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781228 553779414 /nfs/dbraw/zinc/77/94/14/553779414.db2.gz PTTMUMPIYPBVOZ-FYSMJZIKSA-N 0 0 451.563 5.735 50 30 JKEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000000781281 553779585 /nfs/dbraw/zinc/77/95/85/553779585.db2.gz XQBYPMQSPADUCF-DFBJGRDBSA-N 0 0 479.598 5.234 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781706 553780188 /nfs/dbraw/zinc/78/01/88/553780188.db2.gz FTUZWDGZDCZPJY-SIBVEZHUSA-N 0 0 475.635 5.957 50 30 JKEARN Cc1ccc2oc([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)cc(=O)c2c1 ZINC000000781697 553780235 /nfs/dbraw/zinc/78/02/35/553780235.db2.gz XBKQPHPQYRZKGH-OQRWROFFSA-N 0 0 454.551 6.142 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2F)cc1 ZINC000000797830 553782830 /nfs/dbraw/zinc/78/28/30/553782830.db2.gz SAGAEJFJFHKLCA-XMMPIXPASA-N 0 0 455.485 5.146 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(F)c2)cc1 ZINC000000797790 553782893 /nfs/dbraw/zinc/78/28/93/553782893.db2.gz KCYOSJBFRUKBRF-DEOSSOPVSA-N 0 0 455.485 5.146 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1F ZINC000000797846 553783130 /nfs/dbraw/zinc/78/31/30/553783130.db2.gz OQLCATRLLVCLEY-XMMPIXPASA-N 0 0 455.485 5.146 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)ccc2OC)cc1 ZINC000000808698 553784704 /nfs/dbraw/zinc/78/47/04/553784704.db2.gz MDTCHTXZDKBQGU-WRHNGFHOSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(SC)cc2)cc1OC ZINC000000812860 553785082 /nfs/dbraw/zinc/78/50/82/553785082.db2.gz YTUDGGDPIZUYGU-WHLCRQNOSA-N 0 0 472.610 6.405 50 30 JKEARN COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000000808764 553785083 /nfs/dbraw/zinc/78/50/83/553785083.db2.gz KAJZHXDCDJYRMQ-WHLCRQNOSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(SC)cc2)cc1OC ZINC000000812862 553785087 /nfs/dbraw/zinc/78/50/87/553785087.db2.gz YTUDGGDPIZUYGU-GDJIYFAZSA-N 0 0 472.610 6.405 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc1 ZINC000000808759 553785090 /nfs/dbraw/zinc/78/50/90/553785090.db2.gz DNJSOFUUTTWBAD-RKOGDMNLSA-N 0 0 474.944 6.057 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)cc1OC ZINC000000812911 553785288 /nfs/dbraw/zinc/78/52/88/553785288.db2.gz NKQSOOLNQUGKHI-XDBZFTIUSA-N 0 0 486.568 5.701 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Br)c1O ZINC000000812938 553785336 /nfs/dbraw/zinc/78/53/36/553785336.db2.gz BNABLINVLUQUQD-CPJLOUKISA-N 0 0 491.385 6.143 50 30 JKEARN COc1c(Cl)cc(Cl)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000000820488 553786122 /nfs/dbraw/zinc/78/61/22/553786122.db2.gz LCBNYEDRDKCQMH-LJQANCHMSA-N 0 0 452.378 5.558 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000000828266 553789506 /nfs/dbraw/zinc/78/95/06/553789506.db2.gz RTZVZHXQYWMCCS-MUUNZHRXSA-N 0 0 463.537 6.848 50 30 JKEARN COc1cc([C@@H]2c3ccc4ccccc4c3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000831851 553790469 /nfs/dbraw/zinc/79/04/69/553790469.db2.gz KIHAGRPBNAQVSX-JOCHJYFZSA-N 0 0 478.386 6.517 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 ZINC000000832788 553790946 /nfs/dbraw/zinc/79/09/46/553790946.db2.gz ZMAPANFAVVETDF-UHFFFAOYSA-N 0 0 451.551 6.027 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 ZINC000000842118 553793648 /nfs/dbraw/zinc/79/36/48/553793648.db2.gz YENOZCYVDOAOSF-QHCPKHFHSA-N 0 0 461.901 5.334 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000000844195 553794828 /nfs/dbraw/zinc/79/48/28/553794828.db2.gz VGAXDSXAFUCICB-OAQYLSRUSA-N 0 0 490.394 5.007 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000844359 553794857 /nfs/dbraw/zinc/79/48/57/553794857.db2.gz UPGAMFYXRCJARN-SANMLTNESA-N 0 0 459.586 5.475 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4ccco4)cc(C(F)(F)F)n3n1)CCCCC2 ZINC000000845087 553795380 /nfs/dbraw/zinc/79/53/80/553795380.db2.gz ITKVWIQULDNLQG-UHFFFAOYSA-N 0 0 471.464 5.462 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000000845090 553795431 /nfs/dbraw/zinc/79/54/31/553795431.db2.gz BLXFUKQLPOACMX-NSHDSACASA-N 0 0 471.464 5.318 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000000845366 553796171 /nfs/dbraw/zinc/79/61/71/553796171.db2.gz CDBGHJPVQSNFAM-LLVKDONJSA-N 0 0 487.532 5.787 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000000846444 553796499 /nfs/dbraw/zinc/79/64/99/553796499.db2.gz MZXFREJXXLBJIF-QFIPXVFZSA-N 0 0 472.522 5.096 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O ZINC000000847671 553796674 /nfs/dbraw/zinc/79/66/74/553796674.db2.gz GFRPUCYBNXOADN-CCLHPLFOSA-N 0 0 491.584 5.113 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O ZINC000000847670 553796684 /nfs/dbraw/zinc/79/66/84/553796684.db2.gz GFRPUCYBNXOADN-HRFSGMKKSA-N 0 0 491.584 5.113 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000847650 553796745 /nfs/dbraw/zinc/79/67/45/553796745.db2.gz UYIDVDGXEQRZAV-AMGIVPHBSA-N 0 0 458.602 5.313 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000000848041 553796988 /nfs/dbraw/zinc/79/69/88/553796988.db2.gz WAEMYDGMLNXCGQ-KDYSTLNUSA-N 0 0 474.601 5.076 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000848076 553797003 /nfs/dbraw/zinc/79/70/03/553797003.db2.gz SEHBNGRBHKPVRX-NIYFSFCBSA-N 0 0 493.987 5.630 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000000848114 553797203 /nfs/dbraw/zinc/79/72/03/553797203.db2.gz SPDHKXRCDRLSDH-FYBSXPHGSA-N 0 0 493.603 6.190 50 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COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC ZINC000000861246 553801889 /nfs/dbraw/zinc/80/18/89/553801889.db2.gz WRYDWHIBPUMGRL-XGCWNURASA-N 0 0 490.987 6.345 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000000861117 553801904 /nfs/dbraw/zinc/80/19/04/553801904.db2.gz KXOFSJXBEJOGMY-WINIVTDRSA-N 0 0 455.514 5.891 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000000861018 553801915 /nfs/dbraw/zinc/80/19/15/553801915.db2.gz JZTMANRDBQZJEA-ONOMSOESSA-N 0 0 475.544 6.535 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000861220 553801958 /nfs/dbraw/zinc/80/19/58/553801958.db2.gz BEUOJAQXLPPBMA-DEOSSOPVSA-N 0 0 451.513 5.355 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000000861289 553802199 /nfs/dbraw/zinc/80/21/99/553802199.db2.gz PQTPDBSZUDZSJT-DWACAAAGSA-N 0 0 488.628 5.322 50 30 JKEARN Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1[N+](=O)[O-] ZINC000000861527 553802438 /nfs/dbraw/zinc/80/24/38/553802438.db2.gz ZIPJUSUJBLFLKU-WXTAPIANSA-N 0 0 459.933 6.536 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)[C@H]3[C@H](C1=O)C1c4ccccc4C3c3ccccc31)CCCCC2 ZINC000000862696 553802937 /nfs/dbraw/zinc/80/29/37/553802937.db2.gz RPXJQDYZWUUNHH-MQSUGXTHSA-N 0 0 450.563 5.285 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(Cl)c2)cc1OC ZINC000000863413 553803548 /nfs/dbraw/zinc/80/35/48/553803548.db2.gz QQDHVQDHDXBCAJ-NIYFSFCBSA-N 0 0 496.003 5.670 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000000870822 553808956 /nfs/dbraw/zinc/80/89/56/553808956.db2.gz RRQCVCDTEKXGHI-XMMPIXPASA-N 0 0 467.949 5.069 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccs1 ZINC000000870774 553808994 /nfs/dbraw/zinc/80/89/94/553808994.db2.gz CTBCVCBQDBCCCY-XOETXKDRSA-N 0 0 481.614 5.469 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1OC ZINC000000872448 553810512 /nfs/dbraw/zinc/81/05/12/553810512.db2.gz CQHHCJFZGWIXQF-SMSORMJASA-N 0 0 496.607 6.260 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000878256 553814260 /nfs/dbraw/zinc/81/42/60/553814260.db2.gz VXBBKVTZMVDVHD-JOCHJYFZSA-N 0 0 451.910 5.163 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1C#N ZINC000000882738 553819489 /nfs/dbraw/zinc/81/94/89/553819489.db2.gz LCFKNTOKDLTIJZ-AREMUKBSSA-N 0 0 476.532 5.269 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(F)cc1 ZINC000000882716 553819505 /nfs/dbraw/zinc/81/95/05/553819505.db2.gz ATKGBGXGJZBGSV-VWLOTQADSA-N 0 0 469.512 5.536 50 30 JKEARN COc1ccc(Br)cc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000000883301 553820272 /nfs/dbraw/zinc/82/02/72/553820272.db2.gz VJZRJTWLMWDWEL-QHCPKHFHSA-N 0 0 482.374 5.169 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)cc2)cc1 ZINC000000883313 553820298 /nfs/dbraw/zinc/82/02/98/553820298.db2.gz LRXXAANYTHRFMS-WTYVLRPYSA-N 0 0 454.526 5.600 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)cc2)cc1 ZINC000000883308 553820347 /nfs/dbraw/zinc/82/03/47/553820347.db2.gz LRXXAANYTHRFMS-PIIWDFAUSA-N 0 0 454.526 5.600 50 30 JKEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)o1 ZINC000000886066 553824850 /nfs/dbraw/zinc/82/48/50/553824850.db2.gz SIBDKHKVEUIDAI-UHFFFAOYSA-N 0 0 491.540 6.264 50 30 JKEARN CCc1c(C)sc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)c1C#N ZINC000000890741 553827541 /nfs/dbraw/zinc/82/75/41/553827541.db2.gz HOECKGLHAMWGFI-UHFFFAOYSA-N 0 0 492.548 5.706 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C2CC2)c1 ZINC000000893727 553830351 /nfs/dbraw/zinc/83/03/51/553830351.db2.gz VYYWWAXUPJIGOM-KPURRNSFSA-N 0 0 464.565 6.006 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)c1 ZINC000000893654 553830400 /nfs/dbraw/zinc/83/04/00/553830400.db2.gz ORYYMAKJEWDOAQ-PIIWDFAUSA-N 0 0 472.972 6.269 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N(C)C ZINC000000894910 553830884 /nfs/dbraw/zinc/83/08/84/553830884.db2.gz OCIFZBRXMKCAFM-UHFFFAOYSA-N 0 0 467.562 5.156 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000000909280 553840942 /nfs/dbraw/zinc/84/09/42/553840942.db2.gz ALRWVJBHLDSTHQ-IDISGSTGSA-N 0 0 474.601 5.074 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000000909257 553840993 /nfs/dbraw/zinc/84/09/93/553840993.db2.gz UGFGNXIOYONPMK-HRFSGMKKSA-N 0 0 475.560 5.682 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2sc3c(c2c1=O)CCC3 ZINC000000939380 553875833 /nfs/dbraw/zinc/87/58/33/553875833.db2.gz AGOXPRHMRXYMIN-UHFFFAOYSA-N 0 0 475.639 5.515 50 30 JKEARN 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O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000000959840 553885700 /nfs/dbraw/zinc/88/57/00/553885700.db2.gz CXFYPBMFSRRBPO-IBGZPJMESA-N 0 0 478.505 5.086 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000000959860 553885768 /nfs/dbraw/zinc/88/57/68/553885768.db2.gz VDPBSAYWMGKSQW-FQEVSTJZSA-N 0 0 493.972 5.009 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccccc1Cl ZINC000000970936 553887176 /nfs/dbraw/zinc/88/71/76/553887176.db2.gz MVNKIAJLZUVJRU-XCLFUZPHSA-N 0 0 458.341 5.241 50 30 JKEARN CC(=O)Nc1ccc(/N=C/C2=C(c3cccs3)Oc3ccccc3[C@H]2c2ccc(C)cc2)cc1 ZINC000000971279 553887495 /nfs/dbraw/zinc/88/74/95/553887495.db2.gz BWVFFDWWPQUMQT-BVRUBFALSA-N 0 0 464.590 7.353 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000000975992 553888393 /nfs/dbraw/zinc/88/83/93/553888393.db2.gz HESCHJPDMYMPIQ-OAQYLSRUSA-N 0 0 476.872 5.250 50 30 JKEARN CCC(=O)N1c2ccc(C(=O)c3ccccc3)cc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000000976089 553888703 /nfs/dbraw/zinc/88/87/03/553888703.db2.gz QSNGYBYGGQUXHM-HHHXNRCGSA-N 0 0 468.553 6.064 50 30 JKEARN Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(I)cc1 ZINC000000977282 553889661 /nfs/dbraw/zinc/88/96/61/553889661.db2.gz XWJSGPFNFAODJO-UHFFFAOYSA-N 0 0 453.279 5.161 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OC ZINC000000979611 553890472 /nfs/dbraw/zinc/89/04/72/553890472.db2.gz ZIOHNHKZCVGWSW-UHFFFAOYSA-N 0 0 457.998 5.721 50 30 JKEARN CCOc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 ZINC000000981556 553891316 /nfs/dbraw/zinc/89/13/16/553891316.db2.gz VOFWXIQQDVCLNB-UHFFFAOYSA-N 0 0 495.211 5.311 50 30 JKEARN COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc4c(c3)OCO4)C3=C2CC(C)(C)CC3=O)cc1 ZINC000000985518 553893151 /nfs/dbraw/zinc/89/31/51/553893151.db2.gz FGQPHLLMLBCMCK-UHFFFAOYSA-N 0 0 499.607 6.314 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc2c(c1)OCO2 ZINC000000985519 553893156 /nfs/dbraw/zinc/89/31/56/553893156.db2.gz YUTJVRSFDAGNNZ-UHFFFAOYSA-N 0 0 469.581 6.306 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(C)C)[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000000986546 553893443 /nfs/dbraw/zinc/89/34/43/553893443.db2.gz LRDZHUMZLFWVCR-KCWXNJEJSA-N 0 0 484.571 6.391 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(F)cc1 ZINC000000987302 553893765 /nfs/dbraw/zinc/89/37/65/553893765.db2.gz FZECXMTYXRLBFV-XMMPIXPASA-N 0 0 453.513 6.269 50 30 JKEARN CCN(CC)C(=O)c1sc(NC(=O)c2c(C)onc2-c2ccccc2Cl)c(C#N)c1C ZINC000000995351 553897292 /nfs/dbraw/zinc/89/72/92/553897292.db2.gz FSOMFJASFQYNGV-UHFFFAOYSA-N 0 0 456.955 5.279 50 30 JKEARN CCN(CC)C(=O)c1sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(C#N)c1C ZINC000000995742 553897306 /nfs/dbraw/zinc/89/73/06/553897306.db2.gz IYVLINKCJAUSHO-JOCHJYFZSA-N 0 0 463.628 5.882 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccccc2)c1 ZINC000000996242 553897563 /nfs/dbraw/zinc/89/75/63/553897563.db2.gz WKANIWBEOBYRQI-VWLOTQADSA-N 0 0 461.558 5.051 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000998684 553898106 /nfs/dbraw/zinc/89/81/06/553898106.db2.gz JYZZRWLIWGIAGZ-WBBHLRKXSA-N 0 0 479.624 6.453 50 30 JKEARN CCN(CC)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000998685 553898132 /nfs/dbraw/zinc/89/81/32/553898132.db2.gz JYZZRWLIWGIAGZ-DLLPINGYSA-N 0 0 479.624 6.453 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001003442 553898814 /nfs/dbraw/zinc/89/88/14/553898814.db2.gz QINLFDCPKVGOAP-LYZGTLIUSA-N 0 0 467.525 5.824 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001003423 553898854 /nfs/dbraw/zinc/89/88/54/553898854.db2.gz DKBIUUGVAZOSRV-XHCCPWGMSA-N 0 0 487.943 6.169 50 30 JKEARN COc1ccc(/N=C2\S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001008199 553899507 /nfs/dbraw/zinc/89/95/07/553899507.db2.gz KWRJRFRSRBTEQG-ZKYXGDMKSA-N 0 0 497.576 5.752 50 30 JKEARN CC(C)c1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)n1 ZINC000001009914 553899517 /nfs/dbraw/zinc/89/95/17/553899517.db2.gz AVLFWAAGUIWQLQ-QFIPXVFZSA-N 0 0 477.973 5.947 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3C)n2)cc1 ZINC000001010136 553899521 /nfs/dbraw/zinc/89/95/21/553899521.db2.gz FSVMLGSBNBPILM-UHFFFAOYSA-N 0 0 457.477 5.687 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001010259 553899552 /nfs/dbraw/zinc/89/95/52/553899552.db2.gz JFSMCVXNKWKQKR-FQRUVTKNSA-N 0 0 453.517 5.221 50 30 JKEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000001022734 553900545 /nfs/dbraw/zinc/90/05/45/553900545.db2.gz MNIJKUNOWOYNHY-UHFFFAOYSA-N 0 0 454.812 5.309 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 ZINC000001032756 553901069 /nfs/dbraw/zinc/90/10/69/553901069.db2.gz DRGHEIZUDODIBZ-FQRUVTKNSA-N 0 0 475.560 5.464 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000001035435 553901325 /nfs/dbraw/zinc/90/13/25/553901325.db2.gz XCYZGWPVTICFCU-FQEVSTJZSA-N 0 0 459.571 5.624 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000001057649 553902118 /nfs/dbraw/zinc/90/21/18/553902118.db2.gz BYSHEXWDSDAERF-UHFFFAOYSA-N 0 0 478.643 5.042 50 30 biogenic JKEARN O=C(CSc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1)N1CCOCC1 ZINC000001058217 553902479 /nfs/dbraw/zinc/90/24/79/553902479.db2.gz AEOQEPGQPHPNIE-FOKLQQMPSA-N 0 0 466.415 5.305 50 30 JKEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCc4ccccc4C3)C2=O)cc1Br ZINC000001065937 553903684 /nfs/dbraw/zinc/90/36/84/553903684.db2.gz LXHOLLDZCSBCCO-PNHLSOANSA-N 0 0 460.375 5.241 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccs1 ZINC000001069798 553904033 /nfs/dbraw/zinc/90/40/33/553904033.db2.gz ATGFKGYKRXODJW-UHFFFAOYSA-N 0 0 458.918 5.596 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000001074870 553904194 /nfs/dbraw/zinc/90/41/94/553904194.db2.gz QTMDZWKJBIFRQX-VWLOTQADSA-N 0 0 467.606 5.574 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001074848 553904331 /nfs/dbraw/zinc/90/43/31/553904331.db2.gz USWAFKWLKRRFJP-IBVKSMDESA-N 0 0 490.024 6.507 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1OC ZINC000001077305 553904557 /nfs/dbraw/zinc/90/45/57/553904557.db2.gz UGVGOYZECDSZMY-SONOPUAISA-N 0 0 484.552 5.802 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(CC)cc2)cc1OC ZINC000001077067 553904573 /nfs/dbraw/zinc/90/45/73/553904573.db2.gz AATXTCNVLPMBCK-YKGWIAGDSA-N 0 0 468.597 6.636 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1OC ZINC000001077307 553904593 /nfs/dbraw/zinc/90/45/93/553904593.db2.gz UGVGOYZECDSZMY-SLQAJWMNSA-N 0 0 484.552 5.802 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccccc1I)Nc1ccccc1N2 ZINC000001077689 553904893 /nfs/dbraw/zinc/90/48/93/553904893.db2.gz OWCDHNYCVJYFPN-LFVRLGFBSA-N 0 0 498.389 6.332 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000001077377 553904916 /nfs/dbraw/zinc/90/49/16/553904916.db2.gz LKPXHHSAIDRBPY-ACSYHNTCSA-N 0 0 499.567 6.290 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc1OC ZINC000001077372 553904957 /nfs/dbraw/zinc/90/49/57/553904957.db2.gz VMXVVDTVMDGYRM-GDJIYFAZSA-N 0 0 474.988 6.727 50 30 JKEARN COc1cc([C@H]2c3c(ccc4ncccc43)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000001080209 553905221 /nfs/dbraw/zinc/90/52/21/553905221.db2.gz YTYYKLPUYFPRMV-LGGPFLRQSA-N 0 0 490.559 6.127 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)c1ccc(Cl)c(Cl)c1 ZINC000001099208 553907646 /nfs/dbraw/zinc/90/76/46/553907646.db2.gz OZEHMNXKDYMVLP-UHFFFAOYSA-N 0 0 477.394 6.186 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001100549 553907782 /nfs/dbraw/zinc/90/77/82/553907782.db2.gz NCHUXRRNBVZKOJ-SANMLTNESA-N 0 0 481.573 6.106 50 30 JKEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2cccs2)/C(=N/c2ccc(F)cc2)S1 ZINC000001101407 553908136 /nfs/dbraw/zinc/90/81/36/553908136.db2.gz BCIGMWSOEHDIFD-ZPKJPUMHSA-N 0 0 469.563 5.056 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCCC3 ZINC000001113215 553910114 /nfs/dbraw/zinc/91/01/14/553910114.db2.gz ZCPWJZITSYKAQP-UHFFFAOYSA-N 0 0 490.050 5.306 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccncc4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000001112892 553910141 /nfs/dbraw/zinc/91/01/41/553910141.db2.gz KBMWPYSDLYDHAV-NRFANRHFSA-N 0 0 459.502 5.230 50 30 JKEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Oc2ccccc2)c1)c1ccc(F)cc1 ZINC000001117914 553910797 /nfs/dbraw/zinc/91/07/97/553910797.db2.gz RJUKOOWSLHKEOV-ZCYQVOJMSA-N 0 0 473.500 5.375 50 30 JKEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CCCC1=O)N2 ZINC000001118349 553910848 /nfs/dbraw/zinc/91/08/48/553910848.db2.gz TWADIPCFLQEPMY-HWPZZCPQSA-N 0 0 450.391 5.532 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001117944 553910890 /nfs/dbraw/zinc/91/08/90/553910890.db2.gz QSDPOSGKYXWBTE-SANMLTNESA-N 0 0 483.495 5.776 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001117974 553910915 /nfs/dbraw/zinc/91/09/15/553910915.db2.gz DYJXXSQJLIDGLD-XMMPIXPASA-N 0 0 471.534 5.699 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001117969 553910920 /nfs/dbraw/zinc/91/09/20/553910920.db2.gz DYJXXSQJLIDGLD-DEOSSOPVSA-N 0 0 471.534 5.699 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000001119912 553911303 /nfs/dbraw/zinc/91/13/03/553911303.db2.gz RFJSMZITCZXKLY-HSZRJFAPSA-N 0 0 457.507 5.912 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000001122212 553912158 /nfs/dbraw/zinc/91/21/58/553912158.db2.gz ZEXQKTWHKKGFCX-NRFANRHFSA-N 0 0 486.307 5.136 50 30 JKEARN COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1 ZINC000001122172 553912165 /nfs/dbraw/zinc/91/21/65/553912165.db2.gz HCUVFUWSRLXEFP-HZAQMHFWSA-N 0 0 462.549 6.319 50 30 JKEARN COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000001122174 553912205 /nfs/dbraw/zinc/91/22/05/553912205.db2.gz HCUVFUWSRLXEFP-WWOZWPLTSA-N 0 0 462.549 6.319 50 30 JKEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br ZINC000001121631 553912209 /nfs/dbraw/zinc/91/22/09/553912209.db2.gz TZJYDLWEYLFSHJ-UHFFFAOYSA-N 0 0 487.423 5.153 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001123856 553912552 /nfs/dbraw/zinc/91/25/52/553912552.db2.gz SLQQTPUVLYJSQC-GDJIYFAZSA-N 0 0 485.540 5.982 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)NCc1ccco1)[C@@H]2c1cccnc1 ZINC000001123561 553912556 /nfs/dbraw/zinc/91/25/56/553912556.db2.gz FNSPKZVMACUPCG-XMMPIXPASA-N 0 0 458.587 5.366 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(O)c2)cc1OC ZINC000001122898 553912559 /nfs/dbraw/zinc/91/25/59/553912559.db2.gz PVMFXSODUXWBND-SONOPUAISA-N 0 0 486.568 5.788 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(O)c2)cc1OC ZINC000001122895 553912575 /nfs/dbraw/zinc/91/25/75/553912575.db2.gz PVMFXSODUXWBND-ADXZGYQBSA-N 0 0 486.568 5.788 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2[N+](=O)[O-])cc1OC ZINC000001123134 553912578 /nfs/dbraw/zinc/91/25/78/553912578.db2.gz MVTSUPSOFALPJQ-JMQGSBJISA-N 0 0 485.540 5.982 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001123854 553912581 /nfs/dbraw/zinc/91/25/81/553912581.db2.gz SLQQTPUVLYJSQC-VKGTZQKMSA-N 0 0 485.540 5.982 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001123851 553912588 /nfs/dbraw/zinc/91/25/88/553912588.db2.gz SLQQTPUVLYJSQC-WHLCRQNOSA-N 0 0 485.540 5.982 50 30 JKEARN C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OCc1ccc(F)cc1 ZINC000001127269 553913312 /nfs/dbraw/zinc/91/33/12/553913312.db2.gz IFJMYEIUJGELFI-UHFFFAOYSA-N 0 0 487.571 5.843 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCCC(=O)NCCc1ccccc1 ZINC000001124588 553913327 /nfs/dbraw/zinc/91/33/27/553913327.db2.gz HHHXXKLNPZBHPS-UHFFFAOYSA-N 0 0 493.629 5.291 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc(SC)cc1 ZINC000001129723 553913739 /nfs/dbraw/zinc/91/37/39/553913739.db2.gz BDGXLVTXIWTKTR-KOSHJBKYSA-N 0 0 451.563 5.472 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000001129935 553914010 /nfs/dbraw/zinc/91/40/10/553914010.db2.gz AUOOXSVONNLMAC-HFJWLAOPSA-N 0 0 475.541 5.246 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000001129924 553914033 /nfs/dbraw/zinc/91/40/33/553914033.db2.gz TUPBOUDSVWWTOV-FYSMJZIKSA-N 0 0 451.950 5.780 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000001132056 553914392 /nfs/dbraw/zinc/91/43/92/553914392.db2.gz LDVUGYYIZARWCZ-DWXRJYCRSA-N 0 0 463.524 5.812 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000001132160 553914431 /nfs/dbraw/zinc/91/44/31/553914431.db2.gz HEZBLDGUJYBPTL-BXKMTCNYSA-N 0 0 487.493 6.158 50 30 JKEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3ccccc3F)nc2NC2=C1C(=O)CCC2 ZINC000001130510 553914504 /nfs/dbraw/zinc/91/45/04/553914504.db2.gz YKEHFRNLNPLERZ-FQEVSTJZSA-N 0 0 463.534 5.187 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000001130140 553914538 /nfs/dbraw/zinc/91/45/38/553914538.db2.gz WPYQLUMOVUSOSN-PPHZAIPVSA-N 0 0 489.543 5.402 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Br)c1 ZINC000001132697 553914780 /nfs/dbraw/zinc/91/47/80/553914780.db2.gz GWTZYHFSJUHYIZ-HOYKHHGWSA-N 0 0 496.401 5.382 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(F)cc4)C3)[C@H]2c2ccco2)cc1 ZINC000001132685 553914783 /nfs/dbraw/zinc/91/47/83/553914783.db2.gz QFPIYYUWRBKCSW-NGOKVRLYSA-N 0 0 487.527 5.532 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2C(F)(F)F)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000001132163 553914785 /nfs/dbraw/zinc/91/47/85/553914785.db2.gz HEZBLDGUJYBPTL-XDHUDOTRSA-N 0 0 487.493 6.158 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(F)cc4)C3)[C@@H]2c2ccco2)cc1 ZINC000001132688 553914800 /nfs/dbraw/zinc/91/48/00/553914800.db2.gz QFPIYYUWRBKCSW-WTYVLRPYSA-N 0 0 487.527 5.532 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(OC)c1O ZINC000001135561 553915098 /nfs/dbraw/zinc/91/50/98/553915098.db2.gz QRNALKLWLVOBTQ-DNOBIOAJSA-N 0 0 456.542 5.697 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001140969 553915534 /nfs/dbraw/zinc/91/55/34/553915534.db2.gz WTCKMRGBIJJNQE-KDYSTLNUSA-N 0 0 485.605 5.862 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nc4ccccc4s3)nc21 ZINC000001141708 553915544 /nfs/dbraw/zinc/91/55/44/553915544.db2.gz GWNPATSJBSNIIU-KRWDZBQOSA-N 0 0 460.588 5.285 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000001143571 553915993 /nfs/dbraw/zinc/91/59/93/553915993.db2.gz MHERHELCSBWTSX-HSZRJFAPSA-N 0 0 497.378 5.874 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000001143563 553916000 /nfs/dbraw/zinc/91/60/00/553916000.db2.gz MHERHELCSBWTSX-QHCPKHFHSA-N 0 0 497.378 5.874 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(C)sc1SC ZINC000001142715 553916011 /nfs/dbraw/zinc/91/60/11/553916011.db2.gz XRYKDIWCFLHMDO-VGOFRKELSA-N 0 0 453.629 5.703 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3ccccc3c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001148884 553916399 /nfs/dbraw/zinc/91/63/99/553916399.db2.gz GMDWCMAIYKZRIZ-QFQXNSOFSA-N 0 0 457.595 6.215 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000001148902 553916456 /nfs/dbraw/zinc/91/64/56/553916456.db2.gz MRUZRVBJEPZNKI-RLWLMLJZSA-N 0 0 455.579 5.950 50 30 JKEARN C=CCN1C(=O)C(=Cc2ccc(OCc3ccc4ccccc4c3)c(OCC)c2)C(=O)NC1=S ZINC000001153497 553917429 /nfs/dbraw/zinc/91/74/29/553917429.db2.gz DLELETINRXKWHA-PXLXIMEGSA-N 0 0 472.566 5.471 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001156069 553918963 /nfs/dbraw/zinc/91/89/63/553918963.db2.gz HJJCPWIUDNTIGO-BVZFJXPGSA-N 0 0 461.608 5.915 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl ZINC000001156299 553919000 /nfs/dbraw/zinc/91/90/00/553919000.db2.gz YENQJYNBZIVTFC-UHFFFAOYSA-N 0 0 477.988 5.971 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1 ZINC000001156208 553919012 /nfs/dbraw/zinc/91/90/12/553919012.db2.gz MXGHLBYJKISTFE-QLXKLKPCSA-N 0 0 463.599 5.604 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1Cl ZINC000001158425 553919406 /nfs/dbraw/zinc/91/94/06/553919406.db2.gz CQUUZOUKUONJRY-UHFFFAOYSA-N 0 0 499.390 6.709 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1sc2ccccc2c1Cl ZINC000001165428 553920034 /nfs/dbraw/zinc/92/00/34/553920034.db2.gz AGKUVIGIJZFDQZ-UHFFFAOYSA-N 0 0 455.992 5.983 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000001164790 553920095 /nfs/dbraw/zinc/92/00/95/553920095.db2.gz HABVMCYCDCPLEX-QFIPXVFZSA-N 0 0 493.357 5.334 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)ccc1OC(C)=O ZINC000001168200 553921553 /nfs/dbraw/zinc/92/15/53/553921553.db2.gz AVZRCILQGOVJDE-ADXZGYQBSA-N 0 0 498.535 5.329 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)ccc1OC(C)=O ZINC000001168199 553921567 /nfs/dbraw/zinc/92/15/67/553921567.db2.gz AVZRCILQGOVJDE-SLQAJWMNSA-N 0 0 498.535 5.329 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1Br ZINC000001168436 553921569 /nfs/dbraw/zinc/92/15/69/553921569.db2.gz IHTJBLFKLOOBPO-QYBDOPJKSA-N 0 0 475.386 6.437 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1 ZINC000001168183 553921575 /nfs/dbraw/zinc/92/15/75/553921575.db2.gz LEBYRFGMEHRPSC-UHFFFAOYSA-N 0 0 455.598 6.239 50 30 JKEARN COc1ccc(C2=C(Nc3ccc(C(=O)NCc4cccnc4)cc3)c3ccccc3C2=O)cc1 ZINC000001170574 553922229 /nfs/dbraw/zinc/92/22/29/553922229.db2.gz CHVHCSDTXHFXSJ-UHFFFAOYSA-N 0 0 461.521 5.197 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001175365 553925699 /nfs/dbraw/zinc/92/56/99/553925699.db2.gz HCYVKFLLOVUSTN-QFIPXVFZSA-N 0 0 483.381 5.831 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000001178087 553927075 /nfs/dbraw/zinc/92/70/75/553927075.db2.gz HTECPBDQVGDNCC-NRFANRHFSA-N 0 0 494.435 6.331 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000001180187 553928126 /nfs/dbraw/zinc/92/81/26/553928126.db2.gz IDBHFLYPGKCIME-JOCHJYFZSA-N 0 0 480.952 5.194 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000001183908 553929892 /nfs/dbraw/zinc/92/98/92/553929892.db2.gz JUGMOJUSEPIIQE-QLXKLKPCSA-N 0 0 493.625 5.613 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000001183905 553929958 /nfs/dbraw/zinc/92/99/58/553929958.db2.gz JUGMOJUSEPIIQE-WGDIFIGCSA-N 0 0 493.625 5.613 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(CCOc3cccc(OC)c3)c3ccccc23)SC1=S ZINC000001191110 553931016 /nfs/dbraw/zinc/93/10/16/553931016.db2.gz KALMNBHJJFXEGB-HMAPJEAMSA-N 0 0 450.585 5.116 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Br)c1 ZINC000001201329 553931536 /nfs/dbraw/zinc/93/15/36/553931536.db2.gz RNZHJYXIRTXJMA-JPYJTQIMSA-N 0 0 466.375 5.374 50 30 JKEARN CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2[C@@H]1c1cccnc1 ZINC000001199394 553931576 /nfs/dbraw/zinc/93/15/76/553931576.db2.gz JMBGHSVNAKSPFB-QGZVFWFLSA-N 0 0 468.376 5.139 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC ZINC000001201935 553931881 /nfs/dbraw/zinc/93/18/81/553931881.db2.gz ZPVBCBQFHTUBQH-KBMIEXCESA-N 0 0 461.558 5.017 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC ZINC000001201945 553931920 /nfs/dbraw/zinc/93/19/20/553931920.db2.gz ZPVBCBQFHTUBQH-DFBJGRDBSA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000001202059 553931924 /nfs/dbraw/zinc/93/19/24/553931924.db2.gz SJZHCIHELLKMAI-QABMSTFYSA-N 0 0 493.603 5.843 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000001202050 553931943 /nfs/dbraw/zinc/93/19/43/553931943.db2.gz SJZHCIHELLKMAI-AYWVHJORSA-N 0 0 493.603 5.843 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001201920 553931967 /nfs/dbraw/zinc/93/19/67/553931967.db2.gz MHSHLKOFHPUNPT-SKNUGPPASA-N 0 0 461.558 5.104 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000001203707 553932245 /nfs/dbraw/zinc/93/22/45/553932245.db2.gz LRZACYOTAGWCQB-CLOONOSVSA-N 0 0 465.977 5.606 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000001203703 553932258 /nfs/dbraw/zinc/93/22/58/553932258.db2.gz LRZACYOTAGWCQB-KBMIEXCESA-N 0 0 465.977 5.606 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000001202627 553932260 /nfs/dbraw/zinc/93/22/60/553932260.db2.gz BQZRTSMOCNOXGZ-OYHNWAKOSA-N 0 0 472.368 5.537 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1 ZINC000001204494 553932730 /nfs/dbraw/zinc/93/27/30/553932730.db2.gz XWGUQDPBSHLKEI-DCFHFQCYSA-N 0 0 492.015 6.196 50 30 JKEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(OC)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001205215 553932785 /nfs/dbraw/zinc/93/27/85/553932785.db2.gz GZWSTDSAHUWLKU-UHFFFAOYSA-N 0 0 485.624 6.594 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001211201 553933002 /nfs/dbraw/zinc/93/30/02/553933002.db2.gz OQRNTKBEUVJTSU-OLILMLBXSA-N 0 0 497.551 5.914 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000001211028 553933094 /nfs/dbraw/zinc/93/30/94/553933094.db2.gz YWQBQXPRWPIWCT-PIIWDFAUSA-N 0 0 483.524 5.524 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000001214281 553933341 /nfs/dbraw/zinc/93/33/41/553933341.db2.gz GNKDWJAHLZCIRU-XRHLQHRESA-N 0 0 494.513 6.702 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(I)cc1 ZINC000001214247 553933357 /nfs/dbraw/zinc/93/33/57/553933357.db2.gz UXLGDGHXDKCLBW-UHFFFAOYSA-N 0 0 475.370 5.264 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(C)cc3c2=O)cc1 ZINC000001214479 553933391 /nfs/dbraw/zinc/93/33/91/553933391.db2.gz DAGIFLQVGWBHKM-SLQAJWMNSA-N 0 0 478.548 6.090 50 30 biogenic JKEARN CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc3c(c1)OCO3)C2 ZINC000001213595 553933420 /nfs/dbraw/zinc/93/34/20/553933420.db2.gz DPXWFDJGILDODV-XDBZFTIUSA-N 0 0 454.526 5.794 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(C)cc3)C2)cc1OC ZINC000001217776 553933604 /nfs/dbraw/zinc/93/36/04/553933604.db2.gz AFPVZZSKVSWGFM-SMSORMJASA-N 0 0 482.580 5.933 50 30 JKEARN COc1ccc(C2CC(=O)C(=CNc3ccc(Cl)cc3C(=O)c3ccccc3)C(=O)C2)cc1 ZINC000001217728 553933650 /nfs/dbraw/zinc/93/36/50/553933650.db2.gz VJRXWBCMSMHQLH-UHFFFAOYSA-N 0 0 459.929 5.591 50 30 JKEARN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(Br)c1 ZINC000001237806 553937031 /nfs/dbraw/zinc/93/70/31/553937031.db2.gz SRPMAFQLMZSRPM-TYGLDRHGSA-N 0 0 494.414 5.922 50 30 JKEARN C=C(Br)CSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@@H](C(C)C)C4 ZINC000001245741 553937439 /nfs/dbraw/zinc/93/74/39/553937439.db2.gz HXJVFVIXNPSWFR-LLVKDONJSA-N 0 0 471.471 5.159 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c(O)ccc3ccccc32)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000001243771 553937491 /nfs/dbraw/zinc/93/74/91/553937491.db2.gz JHBPYCYZHFTARA-PGLVWIQMSA-N 0 0 472.636 5.051 50 30 JKEARN N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1C#N ZINC000001264771 553938488 /nfs/dbraw/zinc/93/84/88/553938488.db2.gz FFOBYXWJHZALNT-UHFFFAOYSA-N 0 0 451.265 5.569 50 30 JKEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(OC(F)F)cc1 ZINC000001265012 553938539 /nfs/dbraw/zinc/93/85/39/553938539.db2.gz IECAJIDQBHSWRM-UVVVPPGDSA-N 0 0 467.497 5.453 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@@H]2c2ccncc2)C1 ZINC000001283504 553940155 /nfs/dbraw/zinc/94/01/55/553940155.db2.gz SQUSOESSVSOJHC-HXUWFJFHSA-N 0 0 451.983 5.277 50 30 JKEARN CC(C)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000001295271 553940744 /nfs/dbraw/zinc/94/07/44/553940744.db2.gz JUKBKVUANDXKQS-HSZRJFAPSA-N 0 0 472.507 6.179 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)c1 ZINC000001303653 553941062 /nfs/dbraw/zinc/94/10/62/553941062.db2.gz ZVEZYZUZCKYWOQ-IXCJQBJRSA-N 0 0 489.571 6.256 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1 ZINC000001408518 553966296 /nfs/dbraw/zinc/96/62/96/553966296.db2.gz OOOBGDOIOAOOFU-UHFFFAOYSA-N 0 0 481.951 5.768 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC ZINC000001408977 553966393 /nfs/dbraw/zinc/96/63/93/553966393.db2.gz CWADJXVPFHSVNS-CLYVBNDRSA-N 0 0 456.542 5.692 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000001409625 553966557 /nfs/dbraw/zinc/96/65/57/553966557.db2.gz FMHIQCIVOOZAKF-CLYVBNDRSA-N 0 0 458.583 6.067 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1cccc(Cl)c1 ZINC000001409582 553966575 /nfs/dbraw/zinc/96/65/75/553966575.db2.gz OXZYGFKXDFQNSL-KCWXNJEJSA-N 0 0 471.000 6.959 50 30 JKEARN Cc1ccc2c(c1)N(C(=O)C(C)C)[C@H](c1ccc(F)cc1)C1C(=O)C[C@@H](c3ccccc3)CC1=N2 ZINC000001409182 553966589 /nfs/dbraw/zinc/96/65/89/553966589.db2.gz MTMONHXDULPPHE-PZGXJGMVSA-N 0 0 468.572 6.691 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 ZINC000001409176 553966651 /nfs/dbraw/zinc/96/66/51/553966651.db2.gz WSGRMZHZXFIYGB-WVXBCFDCSA-N 0 0 480.608 6.560 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2F)cc1 ZINC000001411038 553966902 /nfs/dbraw/zinc/96/69/02/553966902.db2.gz SLAUVDDCFXFHNC-AREMUKBSSA-N 0 0 484.527 5.527 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2)cc1 ZINC000001411020 553966951 /nfs/dbraw/zinc/96/69/51/553966951.db2.gz WCZHKFOQEHNLIV-AREMUKBSSA-N 0 0 466.537 5.388 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(OC)c2)cc1 ZINC000001411025 553966961 /nfs/dbraw/zinc/96/69/61/553966961.db2.gz DMBKXEDWTTTWID-MHZLTWQESA-N 0 0 496.563 5.396 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000001413445 553967797 /nfs/dbraw/zinc/96/77/97/553967797.db2.gz DZTILAIATTUNLD-RUZDIDTESA-N 0 0 470.500 5.137 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000001413491 553967963 /nfs/dbraw/zinc/96/79/63/553967963.db2.gz KCFWNLTVCFJWSH-AREMUKBSSA-N 0 0 482.536 5.006 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2Cl)cc1 ZINC000001414693 553968234 /nfs/dbraw/zinc/96/82/34/553968234.db2.gz PSTSUYMCPSEJOD-VWLOTQADSA-N 0 0 470.956 5.951 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001413523 553968372 /nfs/dbraw/zinc/96/83/72/553968372.db2.gz JGGOABNEQKOXFA-HHHXNRCGSA-N 0 0 496.563 5.396 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000001413506 553968376 /nfs/dbraw/zinc/96/83/76/553968376.db2.gz GDZFYWMSAKINEC-NDEPHWFRSA-N 0 0 494.591 6.121 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C)cc2)cc1 ZINC000001414686 553968382 /nfs/dbraw/zinc/96/83/82/553968382.db2.gz LJDTWMZGGBHCEZ-AREMUKBSSA-N 0 0 450.538 5.606 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000001414690 553968387 /nfs/dbraw/zinc/96/83/87/553968387.db2.gz KMVABSXWMTXWAT-AREMUKBSSA-N 0 0 466.537 5.306 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(O)cc2)cc1 ZINC000001414727 553968636 /nfs/dbraw/zinc/96/86/36/553968636.db2.gz HTDTZQSWKVFISF-VWLOTQADSA-N 0 0 452.510 5.003 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC ZINC000001414708 553968666 /nfs/dbraw/zinc/96/86/66/553968666.db2.gz CWLGASDIMNNJLK-HHHXNRCGSA-N 0 0 496.563 5.315 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414736 553968692 /nfs/dbraw/zinc/96/86/92/553968692.db2.gz DJCDDOOOWKKQSW-RUZDIDTESA-N 0 0 470.500 5.137 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000001414743 553968993 /nfs/dbraw/zinc/96/89/93/553968993.db2.gz WJRAIFINYHGZDH-DEOSSOPVSA-N 0 0 458.464 5.267 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000001414783 553969024 /nfs/dbraw/zinc/96/90/24/553969024.db2.gz NWNCIRXJHVNBHR-QHCPKHFHSA-N 0 0 457.917 5.037 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000001414774 553969049 /nfs/dbraw/zinc/96/90/49/553969049.db2.gz GQHJRZKCQZGRJM-XMMPIXPASA-N 0 0 474.919 5.781 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c(C)[nH]c4ccccc43)[C@H]2c2ccc(F)cc2)cc1 ZINC000001423447 553969735 /nfs/dbraw/zinc/96/97/35/553969735.db2.gz JDLDEVJUHIOLNN-SANMLTNESA-N 0 0 484.527 5.445 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)NC1CC1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000001424399 553969759 /nfs/dbraw/zinc/96/97/59/553969759.db2.gz SSVKAJVAMBLAER-QHCPKHFHSA-N 0 0 462.575 5.248 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccc(Cl)cc2)s1 ZINC000001423039 553969955 /nfs/dbraw/zinc/96/99/55/553969955.db2.gz LYGMFVZPHYYZIO-INIZCTEOSA-N 0 0 488.059 6.073 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CC(C)(C)C2 ZINC000001430154 553970866 /nfs/dbraw/zinc/97/08/66/553970866.db2.gz MSOUBYRSXHKDLJ-LJQANCHMSA-N 0 0 474.626 6.061 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccc(Cl)cc3Cl)C3=C1CCCC3=O)CCCC2 ZINC000001430776 553970887 /nfs/dbraw/zinc/97/08/87/553970887.db2.gz GTGYPLULMOJKFU-INIZCTEOSA-N 0 0 471.409 6.333 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)C3=C1CCCC3=O)CCCCC2 ZINC000001430173 553970909 /nfs/dbraw/zinc/97/09/09/553970909.db2.gz PRFHWXKRLPEXFW-SFHVURJKSA-N 0 0 484.543 6.435 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(Cl)c1 ZINC000001431223 553971130 /nfs/dbraw/zinc/97/11/30/553971130.db2.gz IINUICUEPWMUFS-UZTOHYMASA-N 0 0 492.015 6.196 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001431260 553971140 /nfs/dbraw/zinc/97/11/40/553971140.db2.gz DRXJMGOZDSMJOZ-FNZWTVRRSA-N 0 0 490.024 6.507 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)cc(OC)c1OC ZINC000001434785 553971417 /nfs/dbraw/zinc/97/14/17/553971417.db2.gz COGPFKUTHOWVOQ-RXAIFQJESA-N 0 0 492.522 5.970 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2OCC)cc1OC ZINC000001434771 553971507 /nfs/dbraw/zinc/97/15/07/553971507.db2.gz XBTUAUILQNNEMP-PRAQEBQASA-N 0 0 484.596 6.472 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc(Cl)c1O ZINC000001434721 553971524 /nfs/dbraw/zinc/97/15/24/553971524.db2.gz QEZNAQIFPZSAKI-QUGAMOGWSA-N 0 0 460.961 6.342 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC ZINC000001440484 553972689 /nfs/dbraw/zinc/97/26/89/553972689.db2.gz SNRUBGGWYUCTPL-ADSBAMQRSA-N 0 0 492.575 6.328 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC2CCCCC2)c(OC)c1 ZINC000001441281 553972781 /nfs/dbraw/zinc/97/27/81/553972781.db2.gz FBIJWAOGGQEIPA-RUZDIDTESA-N 0 0 467.606 5.574 50 30 JKEARN O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c1)OCO2 ZINC000001445303 553972996 /nfs/dbraw/zinc/97/29/96/553972996.db2.gz WZUWVJHSDKIRTA-PGGKNCGUSA-N 0 0 456.241 6.189 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCc3ccccc3)s1)C(=O)C[C@H]2c1ccccc1 ZINC000001444540 553973015 /nfs/dbraw/zinc/97/30/15/553973015.db2.gz GFIPAUMRJJCUET-IBGZPJMESA-N 0 0 475.639 5.994 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc(F)cc1)CC(=O)N2c1nnc(SCc2ccccc2)s1 ZINC000001445796 553973035 /nfs/dbraw/zinc/97/30/35/553973035.db2.gz MPDXYUFISITUQX-SFHVURJKSA-N 0 0 465.575 5.497 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccccc2)s1 ZINC000001445959 553973331 /nfs/dbraw/zinc/97/33/31/553973331.db2.gz JKCMLLRCOZINCX-HNNXBMFYSA-N 0 0 453.614 5.420 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccccc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1 ZINC000001446021 553973339 /nfs/dbraw/zinc/97/33/39/553973339.db2.gz PTOCMKNTLQCZCJ-QGZVFWFLSA-N 0 0 482.030 6.011 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000001450575 553973793 /nfs/dbraw/zinc/97/37/93/553973793.db2.gz WHYYHYDNVVKAGA-JOCHJYFZSA-N 0 0 474.538 5.552 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000001451374 553974142 /nfs/dbraw/zinc/97/41/42/553974142.db2.gz UKUJVIWNXVPZSI-XMMPIXPASA-N 0 0 490.987 5.820 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(O)c2)c1 ZINC000001451486 553974184 /nfs/dbraw/zinc/97/41/84/553974184.db2.gz RHIRYAHYPODFQI-QFIPXVFZSA-N 0 0 472.522 5.102 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(Oc3ccccc3)c2)C2=C(CCCC2=O)N1 ZINC000001453840 553974192 /nfs/dbraw/zinc/97/41/92/553974192.db2.gz UOYYLPOGQYNCST-GJZUVCINSA-N 0 0 459.542 5.169 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000001456285 553974463 /nfs/dbraw/zinc/97/44/63/553974463.db2.gz ZYGXZSCGUCWKMF-GKVSMKOHSA-N 0 0 481.614 5.326 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000001456282 553974496 /nfs/dbraw/zinc/97/44/96/553974496.db2.gz ZYGXZSCGUCWKMF-CRICUBBOSA-N 0 0 481.614 5.326 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000001457490 553974738 /nfs/dbraw/zinc/97/47/38/553974738.db2.gz 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C=C(C)CNC(=S)NNc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 ZINC000001802049 553991589 /nfs/dbraw/zinc/99/15/89/553991589.db2.gz ZKYFUEUEZQVQIX-UHFFFAOYSA-N 0 0 499.684 5.084 50 30 JKEARN O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000001800974 553991645 /nfs/dbraw/zinc/99/16/45/553991645.db2.gz JQLCVWODCPHMBG-CQSZACIVSA-N 0 0 498.445 6.011 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000001797161 553991658 /nfs/dbraw/zinc/99/16/58/553991658.db2.gz PRNJFJOQDBKRGK-UHFFFAOYSA-N 0 0 485.653 5.894 50 30 JKEARN CCOc1ccc(C2=C(/C=C/C(=O)c3ccccc3)[C@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000001806858 553991880 /nfs/dbraw/zinc/99/18/80/553991880.db2.gz TYFHMHDCIJRSQY-QOCKYVPWSA-N 0 0 458.557 7.460 50 30 JKEARN C=CCn1c(SCCCC(=O)Nc2ccccc2C(F)(F)F)nc2sc(C)c(C)c2c1=O ZINC000001805498 553991968 /nfs/dbraw/zinc/99/19/68/553991968.db2.gz KJQFJQDYLXQEQY-UHFFFAOYSA-N 0 0 481.565 5.791 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@](C)(CC)OC3 ZINC000001816898 553992675 /nfs/dbraw/zinc/99/26/75/553992675.db2.gz FVJBHCRVUJVFAL-AREMUKBSSA-N 0 0 486.703 6.760 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[C@H](C(C)(C)C)C3 ZINC000001820768 553992928 /nfs/dbraw/zinc/99/29/28/553992928.db2.gz UOWIHDIDSZCTEJ-INIZCTEOSA-N 0 0 464.660 5.914 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccccc1I)Nc1ccc3ccccc3c12 ZINC000001825967 553993007 /nfs/dbraw/zinc/99/30/07/553993007.db2.gz FLHKOYGMKMZWIS-XMMPIXPASA-N 0 0 479.361 6.754 50 30 JKEARN Cc1ccc(OC(=O)c2ccc(I)cc2)c(/C=C2\Sc3ccccc3C2=O)c1 ZINC000001833292 553993301 /nfs/dbraw/zinc/99/33/01/553993301.db2.gz KVSLVCVEPSQDQX-BKUYFWCQSA-N 0 0 498.341 6.148 50 30 JKEARN Cc1cccc(OCCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)c1C ZINC000001847187 553995483 /nfs/dbraw/zinc/99/54/83/553995483.db2.gz GMTWYFYRRYATDY-OGLMXYFKSA-N 0 0 454.599 6.783 50 30 JKEARN COc1ccccc1OCCOc1c(OC)cc(C=NNc2nc3ccccc3s2)cc1OC ZINC000001859456 553997262 /nfs/dbraw/zinc/99/72/62/553997262.db2.gz 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O=C(Oc1cc(Cl)ccc1Cl)c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000001883691 554000399 /nfs/dbraw/zinc/00/03/99/554000399.db2.gz OKFNIHMZYFBMAQ-STBIYBPSSA-N 0 0 461.348 7.707 50 30 JKEARN O=[N+]([O-])c1ccc2c(ccc(O)c2/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 ZINC000001883700 554000430 /nfs/dbraw/zinc/00/04/30/554000430.db2.gz YOZOLBVDXKTRKI-KKMKTNMSSA-N 0 0 478.291 7.319 50 30 JKEARN CCOc1cc(Br)c(Br)c(/C=N/c2cc([C@@H](C)CC)ccc2O)c1O ZINC000001885652 554000693 /nfs/dbraw/zinc/00/06/93/554000693.db2.gz VJBXHEYTYAONGP-ZOCVZFIWSA-N 0 0 471.189 6.286 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1O ZINC000001885662 554000713 /nfs/dbraw/zinc/00/07/13/554000713.db2.gz NGGOOXNLFCSRRF-BRJLIKDPSA-N 0 0 471.738 6.766 50 30 JKEARN COc1ccc(-c2nc3cc(/N=C/c4cccc(Cl)c4Cl)ccc3o2)cc1Br ZINC000001885100 554000801 /nfs/dbraw/zinc/00/08/01/554000801.db2.gz DZFMSTJVXPNWQW-OPEKNORGSA-N 0 0 476.157 7.323 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1c(Cl)cccc1Cl)sc1c2CCCC1 ZINC000001895052 554001009 /nfs/dbraw/zinc/00/10/09/554001009.db2.gz RRSWJUNKGQCISX-UHFFFAOYSA-N 0 0 480.442 5.560 50 30 JKEARN O=C(NC(=S)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1)c1cccs1 ZINC000001893799 554001074 /nfs/dbraw/zinc/00/10/74/554001074.db2.gz FNXHNWLVEKCMSD-UHFFFAOYSA-N 0 0 462.437 5.757 50 30 JKEARN CCCOC(=O)c1cccc(N=C2NC(=Nc3cccc(C(=O)OCCC)c3)c3ccccc32)c1 ZINC000001896566 554001734 /nfs/dbraw/zinc/00/17/34/554001734.db2.gz QOQCTPMGJXMDSR-UHFFFAOYSA-N 0 0 469.541 5.580 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CC(C)(C)OC3 ZINC000001898874 554002004 /nfs/dbraw/zinc/00/20/04/554002004.db2.gz JHVHVCNZSNKCQM-UHFFFAOYSA-N 0 0 496.702 6.317 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nnc1-c1ccc(C)cc1 ZINC000001906441 554002393 /nfs/dbraw/zinc/00/23/93/554002393.db2.gz HCCWLYQGRMGDGF-UHFFFAOYSA-N 0 0 496.061 5.871 50 30 JKEARN COc1cc(C=Nn2c(C)n[nH]c2=S)ccc1OCc1c(Cl)ccc(Cl)c1Cl ZINC000001915905 554003543 /nfs/dbraw/zinc/00/35/43/554003543.db2.gz WIEDINLSRCQTHM-GZIVZEMBSA-N 0 0 457.770 5.679 50 30 JKEARN C=CCOC(=O)Oc1ccc2c(c1)oc(C(F)(F)F)c(Oc1cc(C)c(Cl)c(C)c1)c2=O ZINC000001916167 554003881 /nfs/dbraw/zinc/00/38/81/554003881.db2.gz YDMXZOOHAJQSSO-UHFFFAOYSA-N 0 0 468.811 6.576 50 30 JKEARN Clc1ccc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c(Cl)c1 ZINC000001922795 554004752 /nfs/dbraw/zinc/00/47/52/554004752.db2.gz YTCUWSNHIGMICZ-BHGWPJFGSA-N 0 0 493.131 7.157 50 30 JKEARN COc1cc(Br)cc(/C=N/c2cccc(C(=O)Nc3cccc4ccccc43)c2)c1O ZINC000001924048 554004877 /nfs/dbraw/zinc/00/48/77/554004877.db2.gz HNFGIXLDSXWFGB-JFLMPSFJSA-N 0 0 475.342 6.319 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 ZINC000001946587 554006067 /nfs/dbraw/zinc/00/60/67/554006067.db2.gz YMWPZASOYVVDCX-YSURURNPSA-N 0 0 462.130 7.020 50 30 JKEARN Cc1cc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)ccc1NC(=O)c1ccccc1 ZINC000001948662 554006120 /nfs/dbraw/zinc/00/61/20/554006120.db2.gz GXXQLXCIGJHLMK-UXHLAJHPSA-N 0 0 499.408 7.057 50 30 JKEARN Cc1cc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)ccc1NC(=O)c1ccccc1 ZINC000001948884 554006135 /nfs/dbraw/zinc/00/61/35/554006135.db2.gz GGJPPWAYJGTUAI-UXHLAJHPSA-N 0 0 454.957 6.948 50 30 JKEARN Oc1ccc(Cl)cc1/N=C/c1cc(Cc2ccccc2Cl)cc(Br)c1O ZINC000001948653 554006148 /nfs/dbraw/zinc/00/61/48/554006148.db2.gz YNCDHBKUXQOHME-BHGWPJFGSA-N 0 0 451.147 6.509 50 30 JKEARN CC(C)(C)c1ccc(C(=O)Nc2ccc(/N=C/c3cc(Cc4ccccc4Cl)ccc3O)cc2)cc1 ZINC000001948898 554006160 /nfs/dbraw/zinc/00/61/60/554006160.db2.gz NJOAPFBENBFHRV-FMFFXOCNSA-N 0 0 497.038 7.937 50 30 JKEARN O=C(c1ccccc1)c1cc(Br)ccc1/N=C/c1cc(Br)ccc1O ZINC000001952947 554006559 /nfs/dbraw/zinc/00/65/59/554006559.db2.gz YNJZDWZKAUUZTP-FSJBWODESA-N 0 0 459.137 5.899 50 30 JKEARN O=[N+]([O-])c1cc(/C=C/C=N/c2ccc3oc(-c4ccccc4Cl)nc3c2)ccc1Br ZINC000001955174 554007735 /nfs/dbraw/zinc/00/77/35/554007735.db2.gz MGHYALQDQCULND-UMKNWRDPSA-N 0 0 482.721 7.235 50 30 JKEARN N#Cc1c2c(sc1NC(=O)COc1c(=O)c3ccccc3oc1-c1ccccc1)CCCC2 ZINC000001978725 554008275 /nfs/dbraw/zinc/00/82/75/554008275.db2.gz IPTZYYBLKSNVED-UHFFFAOYSA-N 0 0 456.523 5.289 50 30 JKEARN N#Cc1ccccc1COc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1I ZINC000002052393 554011741 /nfs/dbraw/zinc/01/17/41/554011741.db2.gz MUAVQKPSCQFBBE-JOCHJYFZSA-N 0 0 497.361 5.439 50 30 JKEARN Cc1ccccc1[C@H]1c2ccccc2OC(c2cccs2)=C1/C=N/CCc1c[nH]c2ccccc12 ZINC000002054385 554012814 /nfs/dbraw/zinc/01/28/14/554012814.db2.gz HBCGQNRULNLIGK-PLFABGOGSA-N 0 0 474.629 7.787 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002055396 554013421 /nfs/dbraw/zinc/01/34/21/554013421.db2.gz VQKXXLNUNPXICX-OAQYLSRUSA-N 0 0 461.986 5.392 50 30 biogenic,in-vitro JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000002055397 554013553 /nfs/dbraw/zinc/01/35/53/554013553.db2.gz NOVRGCHOSXCPSJ-OAQYLSRUSA-N 0 0 462.417 6.473 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)c(Cl)c1)sc1c2CCCC1 ZINC000002055738 554013869 /nfs/dbraw/zinc/01/38/69/554013869.db2.gz HCBVQNRFEQSLON-UHFFFAOYSA-N 0 0 465.427 5.805 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000002057155 554014589 /nfs/dbraw/zinc/01/45/89/554014589.db2.gz PGXUPARUXQXBHM-MUUNZHRXSA-N 0 0 471.597 6.109 50 30 JKEARN Cc1ccccc1/N=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000002057898 554015031 /nfs/dbraw/zinc/01/50/31/554015031.db2.gz BEOTYMMXOQDLNR-RUMWWMSVSA-N 0 0 491.432 8.633 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002059505 554016038 /nfs/dbraw/zinc/01/60/38/554016038.db2.gz BNSRQJJDJVKWHB-MHECFPHRSA-N 0 0 470.396 6.307 50 30 JKEARN C=C(C)COc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1OC ZINC000002061386 554017348 /nfs/dbraw/zinc/01/73/48/554017348.db2.gz IFIPHKQXBZZJSK-NHDPSOOVSA-N 0 0 478.342 5.910 50 30 JKEARN C=C(C)COc1c(Br)cc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)cc1OC ZINC000002061385 554017360 /nfs/dbraw/zinc/01/73/60/554017360.db2.gz IFIPHKQXBZZJSK-SRZZPIQSSA-N 0 0 478.342 5.910 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002061490 554017798 /nfs/dbraw/zinc/01/77/98/554017798.db2.gz MTDFQUMFMFLPDF-IADCTJSHSA-N 0 0 498.022 6.488 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc2c(c1)oc1ccccc12 ZINC000002062616 554018367 /nfs/dbraw/zinc/01/83/67/554018367.db2.gz BMUJYQGZMQGEBH-LQKURTRISA-N 0 0 456.339 7.396 50 30 JKEARN CCCCCCCCCCOC(=O)CN1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000002062889 554018414 /nfs/dbraw/zinc/01/84/14/554018414.db2.gz LBCGNZAMLNZEKU-UHFFFAOYSA-N 0 0 483.219 6.580 50 30 JKEARN CCOC(=O)c1c(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)sc2c1CCCC2 ZINC000002062621 554018419 /nfs/dbraw/zinc/01/84/19/554018419.db2.gz ZMFBMILNIMSNTI-JFLMPSFJSA-N 0 0 498.442 6.613 50 30 JKEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(Oc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000002066605 554020014 /nfs/dbraw/zinc/02/00/14/554020014.db2.gz XPFXAVZTOAXBIC-XUIWWLCJSA-N 0 0 466.453 6.797 50 30 JKEARN COc1ccc(-c2n/c(=N/C(=N/c3ccccc3)c3ccccc3)sn2-c2ccccc2)cc1 ZINC000002066280 554020119 /nfs/dbraw/zinc/02/01/19/554020119.db2.gz PANOLHMROKEUMI-PXMCFFCXSA-N 0 0 462.578 6.289 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1I ZINC000002066350 554020157 /nfs/dbraw/zinc/02/01/57/554020157.db2.gz CUCWVAOADQMADP-HXUWFJFHSA-N 0 0 493.385 5.239 50 30 JKEARN COc1ccc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl ZINC000002067619 554020787 /nfs/dbraw/zinc/02/07/87/554020787.db2.gz QIJTXZNZTJQAAX-LJAQVGFWSA-N 0 0 483.995 8.071 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002068965 554021317 /nfs/dbraw/zinc/02/13/17/554021317.db2.gz FAZDMDZSUFYRMM-MUUNZHRXSA-N 0 0 464.521 7.318 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 ZINC000002072145 554022694 /nfs/dbraw/zinc/02/26/94/554022694.db2.gz SPSACZOTSDPBHK-SIBVEZHUSA-N 0 0 479.548 5.158 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000002072216 554022729 /nfs/dbraw/zinc/02/27/29/554022729.db2.gz UWNHXCRCZBIICW-XHCCPWGMSA-N 0 0 479.573 5.310 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3ccc(OC)c4ccccc34)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002073712 554023020 /nfs/dbraw/zinc/02/30/20/554023020.db2.gz NBPHIRMDASPYMI-WITODYBWSA-N 0 0 492.644 7.782 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002073987 554023264 /nfs/dbraw/zinc/02/32/64/554023264.db2.gz IRMDXRHQXVGXAW-CCLHPLFOSA-N 0 0 493.575 5.548 50 30 JKEARN C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000002077195 554024874 /nfs/dbraw/zinc/02/48/74/554024874.db2.gz HQXQTUDOZLKBSW-UHFFFAOYSA-N 0 0 463.618 5.966 50 30 JKEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1c(Cl)cccc1Cl ZINC000002077035 554024882 /nfs/dbraw/zinc/02/48/82/554024882.db2.gz VEAYRXUSFIDUFF-DHRITJCHSA-N 0 0 479.385 5.202 50 30 JKEARN Cc1ccc(N2C(=O)C(C(=O)C(C)(C)C)=C(C(C)(C)C)OC2=C(c2ccccc2)c2ccccc2)cc1 ZINC000002077935 554025071 /nfs/dbraw/zinc/02/50/71/554025071.db2.gz PNNPISMJSVHXQR-UHFFFAOYSA-N 0 0 493.647 7.691 50 30 JKEARN N#Cc1ccc(Oc2ccc(N3C(=O)c4c(c(Cl)c(Cl)c(Cl)c4Cl)C3=O)cc2)cc1 ZINC000002079080 554025532 /nfs/dbraw/zinc/02/55/32/554025532.db2.gz LYEPBISHHKMQNL-UHFFFAOYSA-N 0 0 478.118 6.765 50 30 JKEARN CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)cc1 ZINC000002081404 554027313 /nfs/dbraw/zinc/02/73/13/554027313.db2.gz ZREWRSYRLJEUAO-UHFFFAOYSA-N 0 0 453.567 6.365 50 30 JKEARN CCc1ccccc1/N=C1\S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1CC ZINC000002081635 554027475 /nfs/dbraw/zinc/02/74/75/554027475.db2.gz CDEODLBYFLSWTC-SIFZUIMESA-N 0 0 456.567 6.349 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000002082297 554028201 /nfs/dbraw/zinc/02/82/01/554028201.db2.gz JXJUWUZOISSIHE-DEOSSOPVSA-N 0 0 484.423 6.383 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CCCOc3ccc(Cl)cc3C)sc2C1 ZINC000002083635 554029035 /nfs/dbraw/zinc/02/90/35/554029035.db2.gz ZTHZGYDHQBQTSG-KRWDZBQOSA-N 0 0 459.055 6.920 50 30 JKEARN COc1cc(Cl)cc(/C=C2\S/C(=N\c3cccc(C)c3)N(c3cccc(C)c3)C2=O)c1O ZINC000002083959 554029750 /nfs/dbraw/zinc/02/97/50/554029750.db2.gz ODCMCJCAVWQRCI-AVXIRIOFSA-N 0 0 464.974 6.480 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(C)cc4)nc4ccccc43)sc2C1 ZINC000002084310 554030097 /nfs/dbraw/zinc/03/00/97/554030097.db2.gz QCSMAWURDAACJA-OAQYLSRUSA-N 0 0 493.676 7.937 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(C)cc4)nc4ccccc43)sc2C1 ZINC000002084309 554030147 /nfs/dbraw/zinc/03/01/47/554030147.db2.gz QCSMAWURDAACJA-NRFANRHFSA-N 0 0 493.676 7.937 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000002084854 554030782 /nfs/dbraw/zinc/03/07/82/554030782.db2.gz RPDYEIVEGILFGE-JQDNITGJSA-N 0 0 464.993 7.521 50 30 JKEARN CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1C ZINC000002085819 554031439 /nfs/dbraw/zinc/03/14/39/554031439.db2.gz ZFVFOGVHHZXMRC-ZPBMXBNWSA-N 0 0 470.638 7.436 50 30 JKEARN C=CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccc(OCCCC)cc1 ZINC000002086007 554031709 /nfs/dbraw/zinc/03/17/09/554031709.db2.gz QOJJUTQLMRMNRT-SANMLTNESA-N 0 0 471.557 5.342 50 30 JKEARN CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)cc1 ZINC000002086408 554032041 /nfs/dbraw/zinc/03/20/41/554032041.db2.gz FASPQJNAIZRURU-UHFFFAOYSA-N 0 0 481.621 7.145 50 30 JKEARN Cc1cc2c(c(C)c1)NC(=O)/C2=C1\S/C(=N\c2cc(C)cc(C)c2)N(c2cc(C)cc(C)c2)C1=O ZINC000002086993 554032585 /nfs/dbraw/zinc/03/25/85/554032585.db2.gz WRLALQJBMXVFAO-LLOTZOPKSA-N 0 0 481.621 6.668 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc1OC ZINC000002087312 554032778 /nfs/dbraw/zinc/03/27/78/554032778.db2.gz BOVPHZTYEGYRRD-GZTJUZNOSA-N 0 0 479.783 5.568 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC ZINC000002088168 554033169 /nfs/dbraw/zinc/03/31/69/554033169.db2.gz UGVCKFLIWKBZHJ-MHZLTWQESA-N 0 0 456.586 6.126 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)c1ccccc1n2CC ZINC000002088326 554033512 /nfs/dbraw/zinc/03/35/12/554033512.db2.gz SXTMYIHRXFYEHJ-JMQGSBJISA-N 0 0 484.640 6.760 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccccc3)nc3ccc(Br)cc31)CCCC2 ZINC000002088986 554033750 /nfs/dbraw/zinc/03/37/50/554033750.db2.gz KSPNVESTIJESSV-UHFFFAOYSA-N 0 0 488.410 6.729 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2C1 ZINC000002092932 554036424 /nfs/dbraw/zinc/03/64/24/554036424.db2.gz DPDWBJUKNIVGST-UONOGXRCSA-N 0 0 465.446 6.874 50 30 JKEARN CCOc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(OCC)c1OCC ZINC000002093239 554036681 /nfs/dbraw/zinc/03/66/81/554036681.db2.gz WTDFBPQKJNJIOQ-KRWDZBQOSA-N 0 0 470.635 6.219 50 30 JKEARN C=CCOc1cccc([C@@H]2Oc3nc(SCCCC)nnc3-c3ccccc3N2C(C)=O)c1 ZINC000002095022 554039356 /nfs/dbraw/zinc/03/93/56/554039356.db2.gz IXLVCHDGGVVABH-DEOSSOPVSA-N 0 0 462.575 5.440 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)cc1)-c1ccccc1CC21CCCC1 ZINC000002095465 554039910 /nfs/dbraw/zinc/03/99/10/554039910.db2.gz ATUZEBOKNLMAMP-UHFFFAOYSA-N 0 0 477.029 6.093 50 30 JKEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc43)sc2C1 ZINC000002097901 554041144 /nfs/dbraw/zinc/04/11/44/554041144.db2.gz UVQUNCUHNVLSPK-LJQANCHMSA-N 0 0 465.622 7.219 50 30 JKEARN CC[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O ZINC000002099156 554041929 /nfs/dbraw/zinc/04/19/29/554041929.db2.gz ZOUPDVLBBSWPDY-OMTSMLQXSA-N 0 0 485.609 6.380 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2C1 ZINC000002100308 554042310 /nfs/dbraw/zinc/04/23/10/554042310.db2.gz JAGLAGOPNGKZAD-SECBINFHSA-N 0 0 494.423 6.568 50 30 JKEARN CCCCCCCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc(Cl)cc2)C1=O ZINC000002100444 554042389 /nfs/dbraw/zinc/04/23/89/554042389.db2.gz WTAMVYVXLRLBFO-OZXSUGGESA-N 0 0 464.009 5.477 50 30 biogenic JKEARN CCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)c1 ZINC000002106052 554046413 /nfs/dbraw/zinc/04/64/13/554046413.db2.gz VBYZXYLLIRLZEF-UHFFFAOYSA-N 0 0 467.594 6.755 50 30 JKEARN Cc1sc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc32)c(C#N)c1-c1ccccc1 ZINC000002108048 554047950 /nfs/dbraw/zinc/04/79/50/554047950.db2.gz OVZXMMYENRKUAQ-UHFFFAOYSA-N 0 0 489.556 6.791 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2C)c(C)cc1C ZINC000002111108 554049937 /nfs/dbraw/zinc/04/99/37/554049937.db2.gz YGPLEZQXIYILAC-HHHXNRCGSA-N 0 0 494.031 6.375 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C)c(C)c4)c3C#N)c3ccccc3n2)o1 ZINC000002111584 554050283 /nfs/dbraw/zinc/05/02/83/554050283.db2.gz KZJMYZRHQBCOJB-UHFFFAOYSA-N 0 0 477.589 7.581 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C ZINC000002111670 554050522 /nfs/dbraw/zinc/05/05/22/554050522.db2.gz VAPDKIJRHVFXGZ-QHCPKHFHSA-N 0 0 498.044 6.103 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)ccc1OCc1ccc(F)cc1 ZINC000002119713 554055072 /nfs/dbraw/zinc/05/50/72/554055072.db2.gz AOTCXACEGCFBAJ-OYKKKHCWSA-N 0 0 462.546 5.922 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc(OC3CCCC3)c1)N(C(=O)CC)c1ccccc1-2 ZINC000002122443 554056454 /nfs/dbraw/zinc/05/64/54/554056454.db2.gz CQCGUQAEHDHYAJ-AREMUKBSSA-N 0 0 488.613 5.972 50 30 JKEARN O=C1/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)S/C(=N/c2ccccc2)N1C1CCCC1 ZINC000002125951 554058301 /nfs/dbraw/zinc/05/83/01/554058301.db2.gz FMAGBMAFZJJKKM-YMDMOTAHSA-N 0 0 495.623 7.375 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@@H]1C)C2=O ZINC000002133173 554060945 /nfs/dbraw/zinc/06/09/45/554060945.db2.gz KCFYVKPBFAIXGS-OOHHOYHOSA-N 0 0 470.477 5.247 50 30 biogenic JKEARN C(=N/c1ccccc1/N=C/c1ccccc1OCc1ccccc1)\c1ccccc1OCc1ccccc1 ZINC000002133428 554061149 /nfs/dbraw/zinc/06/11/49/554061149.db2.gz HTGLITUBPYIWFI-VJTPSNAYSA-N 0 0 496.610 8.346 50 30 JKEARN CSC(=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)SC ZINC000002150297 554069300 /nfs/dbraw/zinc/06/93/00/554069300.db2.gz YVJYZHMWYKWGSP-UHFFFAOYSA-N 0 0 477.580 5.390 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2)cc1 ZINC000002151202 554069662 /nfs/dbraw/zinc/06/96/62/554069662.db2.gz HCYWTNQHZLIGKG-AREMUKBSSA-N 0 0 462.593 6.295 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccc(Cl)cc3)C3=C(C(=O)CCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000002151353 554069850 /nfs/dbraw/zinc/06/98/50/554069850.db2.gz ZHELSVHOONBAQD-AREMUKBSSA-N 0 0 483.011 6.621 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 ZINC000002151408 554069892 /nfs/dbraw/zinc/06/98/92/554069892.db2.gz JXAYBLWXLRIJNB-AREMUKBSSA-N 0 0 464.565 5.668 50 30 JKEARN C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000002154834 554072051 /nfs/dbraw/zinc/07/20/51/554072051.db2.gz KUZWTQNAFZDXRZ-IENBMRAWSA-N 0 0 466.588 8.675 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2C1=O ZINC000002154548 554072110 /nfs/dbraw/zinc/07/21/10/554072110.db2.gz UETBDBXPEFLFGW-TUVYINGVSA-N 0 0 488.492 5.113 50 30 biogenic JKEARN C(=N/c1ccc(Cc2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)cc1)\c1ccc2c(c1)OCO2 ZINC000002155742 554072130 /nfs/dbraw/zinc/07/21/30/554072130.db2.gz ZWRPMXGIGIXZDG-RVSCTIAXSA-N 0 0 462.505 6.236 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(N(CC)CC)cc2)C1=O ZINC000002155860 554072551 /nfs/dbraw/zinc/07/25/51/554072551.db2.gz OOKMCIFREIPKIY-XLNRJJMWSA-N 0 0 466.603 5.475 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(N(CC)CC)cc2OC)C1=O ZINC000002155851 554072610 /nfs/dbraw/zinc/07/26/10/554072610.db2.gz QCORVNZCDJVJCA-JCMHNJIXSA-N 0 0 466.603 5.393 50 30 JKEARN N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Cl ZINC000002161830 554074570 /nfs/dbraw/zinc/07/45/70/554074570.db2.gz DAXWTOSWJJMETL-FSJBWODESA-N 0 0 478.932 6.166 50 30 JKEARN O=S(=O)(c1ccc(/N=C/c2ccccc2Cl)cc1)c1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000002161784 554074634 /nfs/dbraw/zinc/07/46/34/554074634.db2.gz VFUGEVYQDXSIKC-YAGSLNJISA-N 0 0 493.415 7.327 50 30 JKEARN N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl ZINC000002164802 554075274 /nfs/dbraw/zinc/07/52/74/554075274.db2.gz XZCHBKSLICMZKY-SSDVNMTOSA-N 0 0 481.360 6.685 50 30 JKEARN Cc1ccc(/C=N/c2ccc(S(=O)(=O)c3ccc(/N=C/c4ccc(C)cc4)cc3)cc2)cc1 ZINC000002165829 554075471 /nfs/dbraw/zinc/07/54/71/554075471.db2.gz MEMUFBNMWAEBFI-CZYCKNNWSA-N 0 0 452.579 6.637 50 30 JKEARN C=CCc1cc(C=C2SC(=O)NC2=O)cc(OCC)c1OCc1ccc(Br)cc1 ZINC000002169582 554076128 /nfs/dbraw/zinc/07/61/28/554076128.db2.gz IAEMQJVEJFRAIE-XDHOZWIPSA-N 0 0 474.376 5.479 50 30 JKEARN COC(=O)C1=NN(c2ccccc2Cl)[C@]2(S1)SC(C(C)=O)=C(C)N2Cc1ccccc1 ZINC000002170620 554076455 /nfs/dbraw/zinc/07/64/55/554076455.db2.gz SOAFJZWQARMZQK-QFIPXVFZSA-N 0 0 474.007 5.061 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc(OC)c1OC ZINC000002174449 554077293 /nfs/dbraw/zinc/07/72/93/554077293.db2.gz BRDDNTBIPMQMBB-BRHJTBNZSA-N 0 0 474.582 5.559 50 30 JKEARN CCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000002177176 554077533 /nfs/dbraw/zinc/07/75/33/554077533.db2.gz BUBGZCWGUADRSX-BVGVAWRYSA-N 0 0 460.555 5.649 50 30 JKEARN C#CCOc1c(C=C2SC(Nc3cc(C)cc(C)c3)=NC2=O)cc(Br)cc1OC ZINC000002176011 554077601 /nfs/dbraw/zinc/07/76/01/554077601.db2.gz IWUQEISVRCYOGU-ODLFYWEKSA-N 0 0 471.376 5.169 50 30 JKEARN COc1cc(Br)c([C@@H]2Nc3c4ccccc4ccc3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002178002 554078566 /nfs/dbraw/zinc/07/85/66/554078566.db2.gz ZDIBFQBDNNULFL-SANMLTNESA-N 0 0 492.413 6.929 50 30 JKEARN N#Cc1sc2c(c1OC(=O)c1ccc(F)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 ZINC000002180874 554079380 /nfs/dbraw/zinc/07/93/80/554079380.db2.gz KIUJPSZSANPEOI-UHFFFAOYSA-N 0 0 499.548 5.802 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccccc1)-c1ccccc1CC21CCCCC1 ZINC000002181974 554080583 /nfs/dbraw/zinc/08/05/83/554080583.db2.gz JCBRVZJGIIBXOK-UHFFFAOYSA-N 0 0 456.611 5.829 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000002185803 554082965 /nfs/dbraw/zinc/08/29/65/554082965.db2.gz XPTHWTLGSFYZSG-FQRUVTKNSA-N 0 0 461.558 5.106 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)NCCc1ccccc1 ZINC000002186908 554083437 /nfs/dbraw/zinc/08/34/37/554083437.db2.gz VNIJHEUQPKDDNE-JFLMPSFJSA-N 0 0 466.031 6.151 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000002186805 554083460 /nfs/dbraw/zinc/08/34/60/554083460.db2.gz RMXFWOYKBRGGFC-MUUNZHRXSA-N 0 0 498.966 7.971 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1 ZINC000002188114 554084191 /nfs/dbraw/zinc/08/41/91/554084191.db2.gz WKUMBBGXGMHRHC-BNUIPMERSA-N 0 0 463.400 6.875 50 30 JKEARN CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 ZINC000002188283 554084272 /nfs/dbraw/zinc/08/42/72/554084272.db2.gz FLDOWISORVTVDN-FQEVSTJZSA-N 0 0 474.454 5.189 50 30 JKEARN CCCCNC(=O)CSc1nc2ccc(/N=C/c3c(Cl)cccc3Cl)cc2s1 ZINC000002188035 554084286 /nfs/dbraw/zinc/08/42/86/554084286.db2.gz IOJZNBFQNRPAJJ-BHGWPJFGSA-N 0 0 452.432 6.362 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cn(Cc2ccccc2)c2ccccc12 ZINC000002188869 554084640 /nfs/dbraw/zinc/08/46/40/554084640.db2.gz GWGPSYLRSDULOF-MGBGTMOVSA-N 0 0 482.627 8.152 50 30 JKEARN Cc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000002189361 554084836 /nfs/dbraw/zinc/08/48/36/554084836.db2.gz YCXILSTXNGGRDN-JJFYIABZSA-N 0 0 453.970 6.395 50 30 JKEARN CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3sc4c(c3C#N)CCCC4)nc21 ZINC000002189281 554084913 /nfs/dbraw/zinc/08/49/13/554084913.db2.gz GYFZJALGTMMDKX-IBGZPJMESA-N 0 0 490.658 5.711 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3sc4c(c3C#N)CCCC4)nc21 ZINC000002189288 554084916 /nfs/dbraw/zinc/08/49/16/554084916.db2.gz IPGMNGGRRSKIDC-LJQANCHMSA-N 0 0 488.642 5.487 50 30 JKEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000002190641 554085563 /nfs/dbraw/zinc/08/55/63/554085563.db2.gz XTCURHDHQWSCHM-HHHXNRCGSA-N 0 0 475.585 5.203 50 30 JKEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 ZINC000002190650 554085843 /nfs/dbraw/zinc/08/58/43/554085843.db2.gz UTXDHKLGCWHMSK-QFIPXVFZSA-N 0 0 492.012 5.018 50 30 JKEARN CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191761 554086523 /nfs/dbraw/zinc/08/65/23/554086523.db2.gz YJLLITBNUKTPLM-LAJNKCICSA-N 0 0 499.942 5.062 50 30 JKEARN COC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191782 554086798 /nfs/dbraw/zinc/08/67/98/554086798.db2.gz OZAOSKACZKBUBJ-IQMFZBJNSA-N 0 0 493.551 5.044 50 30 JKEARN CCCCCCCOc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002192503 554087766 /nfs/dbraw/zinc/08/77/66/554087766.db2.gz ANZNCSGFMNLILG-YTTGMZPUSA-N 0 0 497.679 8.507 50 30 JKEARN COc1ccc(Br)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000002192928 554088043 /nfs/dbraw/zinc/08/80/43/554088043.db2.gz ZBPGBJVCZBEYTB-RUZDIDTESA-N 0 0 462.387 6.920 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000002195358 554089008 /nfs/dbraw/zinc/08/90/08/554089008.db2.gz KLEBYYJEDANDOL-WCMJOSRZSA-N 0 0 497.002 6.252 50 30 JKEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(Cc3ccccc3)CC2)cc1 ZINC000002195619 554089256 /nfs/dbraw/zinc/08/92/56/554089256.db2.gz LRGKJKXZDKJLNG-HHHXNRCGSA-N 0 0 496.636 5.436 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000002202351 554091603 /nfs/dbraw/zinc/09/16/03/554091603.db2.gz DSMJEVCDRWAYGI-XMMPIXPASA-N 0 0 496.544 5.726 50 30 JKEARN CC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002202284 554091649 /nfs/dbraw/zinc/09/16/49/554091649.db2.gz PWRUOSZVMFQING-OAQYLSRUSA-N 0 0 488.432 5.590 50 30 JKEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2C1=O ZINC000002203711 554092170 /nfs/dbraw/zinc/09/21/70/554092170.db2.gz BTWNXWMSEAIJPP-JNXALSOLSA-N 0 0 465.332 6.896 50 30 JKEARN Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002210453 554094711 /nfs/dbraw/zinc/09/47/11/554094711.db2.gz MTBCGFWBMQWRQN-UVHMKAGCSA-N 0 0 496.379 5.189 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000002210278 554094757 /nfs/dbraw/zinc/09/47/57/554094757.db2.gz HTEXNMVGRUNKNF-UHFFFAOYSA-N 0 0 456.999 5.353 50 30 JKEARN C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)C[C@@H](C(C)C)OC3 ZINC000002213499 554096777 /nfs/dbraw/zinc/09/67/77/554096777.db2.gz NNDZBSUINHDZTG-HNNXBMFYSA-N 0 0 486.692 5.324 50 30 JKEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Cl)cc3Cl)ccc2C1=O ZINC000002214289 554097025 /nfs/dbraw/zinc/09/70/25/554097025.db2.gz UOLFEXGAVMHWCW-UADFMYQDSA-N 0 0 465.332 6.896 50 30 JKEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000002220353 554100672 /nfs/dbraw/zinc/10/06/72/554100672.db2.gz VLKBYEPZRAUFMO-IPBVOBEMSA-N 0 0 495.395 5.347 50 30 JKEARN CC(=O)c1cccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3cccc4ccccc43)cc2)c1 ZINC000002228118 554104135 /nfs/dbraw/zinc/10/41/35/554104135.db2.gz ZYSWSFTUUZYJCA-WUKNDPDISA-N 0 0 470.550 5.652 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)C[C@H](C(C)C)OC3 ZINC000002228595 554104295 /nfs/dbraw/zinc/10/42/95/554104295.db2.gz LZNPPUJSYAUONN-OAQYLSRUSA-N 0 0 470.704 6.915 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Cl)c(Cl)c2)c1=O ZINC000002244757 554110577 /nfs/dbraw/zinc/11/05/77/554110577.db2.gz ZCTYXHXAHUHFBQ-UHFFFAOYSA-N 0 0 480.399 6.561 50 30 JKEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)S2)c1 ZINC000002248628 554113203 /nfs/dbraw/zinc/11/32/03/554113203.db2.gz WASVIFYXIOYNPK-JAIQZWGSSA-N 0 0 453.907 6.017 50 30 JKEARN O=C(C=Cc1ccc(F)cc1)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(F)cc2)N1 ZINC000002249522 554113873 /nfs/dbraw/zinc/11/38/73/554113873.db2.gz PMVANZRLQPLNFV-TXXDFOPUSA-N 0 0 489.913 5.916 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002252394 554116074 /nfs/dbraw/zinc/11/60/74/554116074.db2.gz UIWUQFYOAIFKMY-UHFFFAOYSA-N 0 0 499.680 6.202 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002253048 554116666 /nfs/dbraw/zinc/11/66/66/554116666.db2.gz NLFVHDHALZQHHM-LJQANCHMSA-N 0 0 471.626 5.584 50 30 JKEARN O=C(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccco1 ZINC000002253874 554117128 /nfs/dbraw/zinc/11/71/28/554117128.db2.gz FUBAGQVWPWYWHP-GOSISDBHSA-N 0 0 452.301 5.219 50 30 JKEARN CCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000002259239 554120699 /nfs/dbraw/zinc/12/06/99/554120699.db2.gz GFPOILCIZSXVCS-GPEOYYQRSA-N 0 0 480.431 6.237 50 30 JKEARN CCCCOc1ccc(C=CC2=CC(=O)[C@H](C(C)=O)[C@@H](c3ccc(OCCCC)cc3)C2)cc1 ZINC000002259244 554120717 /nfs/dbraw/zinc/12/07/17/554120717.db2.gz NJMKHCILAGUBSE-DMOLVVIESA-N 0 0 460.614 6.946 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1cccc3ccccc31)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 ZINC000002258850 554120732 /nfs/dbraw/zinc/12/07/32/554120732.db2.gz DNBVJFSAISCMHA-UHFFFAOYSA-N 0 0 475.632 7.730 50 30 JKEARN COc1ccc(-c2csc(NC(=O)c3cc(Cl)ccc3OC)n2)cc1Br ZINC000002259378 554120973 /nfs/dbraw/zinc/12/09/73/554120973.db2.gz RMLFKFFDWYLESN-UHFFFAOYSA-N 0 0 453.745 5.880 50 30 JKEARN Cc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000002262623 554122641 /nfs/dbraw/zinc/12/26/41/554122641.db2.gz ZZBQYXPVSQBNIO-JJFYIABZSA-N 0 0 470.425 6.909 50 30 JKEARN CC(NC(=O)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000002264893 554124329 /nfs/dbraw/zinc/12/43/29/554124329.db2.gz WZEZUSKJFUQOGS-UHFFFAOYSA-N 0 0 452.326 5.154 50 30 JKEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 ZINC000002265224 554124705 /nfs/dbraw/zinc/12/47/05/554124705.db2.gz OWNVGVDPTADYLL-CCVNUDIWSA-N 0 0 454.921 5.263 50 30 JKEARN C=C(C)Cn1c(SCCCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCCC3 ZINC000002268676 554125834 /nfs/dbraw/zinc/12/58/34/554125834.db2.gz CNWSOGRSFFGUTQ-UHFFFAOYSA-N 0 0 493.654 5.081 50 30 JKEARN C=CCn1c(SCc2ccc(C)cc2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002270210 554126498 /nfs/dbraw/zinc/12/64/98/554126498.db2.gz AWKPWHBALQQCJA-UHFFFAOYSA-N 0 0 456.655 6.763 50 30 JKEARN CC1(C)OC(c2ccccc2)=C/C(=C/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)O1 ZINC000002270063 554126518 /nfs/dbraw/zinc/12/65/18/554126518.db2.gz LZXRQEVMWOSAFX-XAYHZUAKSA-N 0 0 472.544 7.895 50 30 JKEARN CCOc1ccc(C2=C(/C=C/C(=O)c3cccs3)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000002269741 554126526 /nfs/dbraw/zinc/12/65/26/554126526.db2.gz ZPWZYRIVWMVFRR-CPRQQSDPSA-N 0 0 482.576 7.661 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(C)c(C)c2)n1 ZINC000002270141 554126528 /nfs/dbraw/zinc/12/65/28/554126528.db2.gz BEBOTCRUBSKSFD-UHFFFAOYSA-N 0 0 457.365 5.938 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CCCC3 ZINC000002270723 554126832 /nfs/dbraw/zinc/12/68/32/554126832.db2.gz CQFASIFZJDBQOD-UHFFFAOYSA-N 0 0 452.649 6.036 50 30 JKEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[C@H](C(C)(C)C)C3 ZINC000002271686 554127234 /nfs/dbraw/zinc/12/72/34/554127234.db2.gz YOBAUEHZSBHTIX-HNNXBMFYSA-N 0 0 450.633 5.524 50 30 JKEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[C@@H](C(C)(C)C)C3 ZINC000002271687 554127238 /nfs/dbraw/zinc/12/72/38/554127238.db2.gz YOBAUEHZSBHTIX-OAHLLOKOSA-N 0 0 450.633 5.524 50 30 JKEARN C(=N/c1ccc(-c2ccc(/N=C/c3ccccn3)c3ccccc32)c2ccccc12)\c1ccccn1 ZINC000002274173 554128260 /nfs/dbraw/zinc/12/82/60/554128260.db2.gz KEYOVIBSEOISFW-JTOYJDTJSA-N 0 0 462.556 7.951 50 30 JKEARN CCCCOP(=O)(OCCCC)[C@]1(NS(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21 ZINC000002276009 554128725 /nfs/dbraw/zinc/12/87/25/554128725.db2.gz YTKZIUFDINVYGN-XMMPIXPASA-N 0 0 491.546 5.397 50 30 JKEARN CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000002275795 554128747 /nfs/dbraw/zinc/12/87/47/554128747.db2.gz KVNCIODQLNZVJQ-GMQQYTKMSA-N 0 0 493.950 5.550 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(Cc2ccccc2)c1NC(=O)c1cccc(Br)c1 ZINC000002277990 554129774 /nfs/dbraw/zinc/12/97/74/554129774.db2.gz VVRCLQMYWLRCDK-UHFFFAOYSA-N 0 0 482.341 5.519 50 30 JKEARN C=C(C)CSc1nnc2n1c1c(c(=O)n2Cc2ccccc2)C2(CCCCC2)Cc2ccccc2-1 ZINC000002280014 554130553 /nfs/dbraw/zinc/13/05/53/554130553.db2.gz XNQQPHFBXWYADX-UHFFFAOYSA-N 0 0 482.653 6.033 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(Cc2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002282050 554131458 /nfs/dbraw/zinc/13/14/58/554131458.db2.gz KLGUWAYEGFKLQT-BUHFOSPRSA-N 0 0 474.480 5.065 50 30 JKEARN C#CCSc1nnc2n1c1c(c(=O)n2-c2ccccc2OC)C2(CCCCC2)Cc2ccccc2-1 ZINC000002282619 554131696 /nfs/dbraw/zinc/13/16/96/554131696.db2.gz WOTPSAZCVGIRIU-UHFFFAOYSA-N 0 0 482.609 5.039 50 30 JKEARN Cc1ccc(-n2c3nc4ccccc4nc3c(C#N)c2NC(=O)c2cccc(Br)c2)cc1 ZINC000002282519 554131732 /nfs/dbraw/zinc/13/17/32/554131732.db2.gz RBFQWKDQERIJBZ-UHFFFAOYSA-N 0 0 482.341 5.769 50 30 JKEARN CCCCCCCCCCOc1ccc(/C=N/n2c(C)nc3c4cc(C)ccc4[nH]c3c2=O)cc1 ZINC000002284237 554132341 /nfs/dbraw/zinc/13/23/41/554132341.db2.gz JTUWWQJMMUJART-TWKHWXDSSA-N 0 0 472.633 6.896 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000002284452 554132393 /nfs/dbraw/zinc/13/23/93/554132393.db2.gz QLGNLOPKJYYHQI-ONMJQXTISA-N 0 0 458.631 5.930 50 30 JKEARN CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 ZINC000002285006 554132669 /nfs/dbraw/zinc/13/26/69/554132669.db2.gz TTWPJGXTJWHKMD-UHFFFAOYSA-N 0 0 479.620 7.763 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(-c2ccccc2)c1NC(=O)c1ccc(Br)o1 ZINC000002286296 554133175 /nfs/dbraw/zinc/13/31/75/554133175.db2.gz NGFYSVJWYNOJNU-UHFFFAOYSA-N 0 0 458.275 5.053 50 30 JKEARN CCCCCCCCOc1ccc(-n2c(N)c(C(=O)OCC)c3nc4ccccc4nc32)cc1 ZINC000002287465 554133715 /nfs/dbraw/zinc/13/37/15/554133715.db2.gz VCVDYRZBBXHDMX-UHFFFAOYSA-N 0 0 460.578 6.072 50 30 JKEARN COc1ccc(C2=C(/C=N/c3ccc(C)cc3)[C@@H](c3ccccc3)c3ccccc3O2)cc1OC ZINC000002290712 554135060 /nfs/dbraw/zinc/13/50/60/554135060.db2.gz FNAWAYFOBJWGOZ-PLFABGOGSA-N 0 0 461.561 7.350 50 30 JKEARN COc1ccc(C2=C(/C=N/Cc3ccccc3)[C@@H](c3ccccc3)c3ccccc3O2)cc1OC ZINC000002291206 554135296 /nfs/dbraw/zinc/13/52/96/554135296.db2.gz AETNDELGKLVSIA-IMASQNRCSA-N 0 0 461.561 6.910 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCc1ccccc1-3 ZINC000002293963 554136843 /nfs/dbraw/zinc/13/68/43/554136843.db2.gz BQQIAWRDKLTWDF-UHFFFAOYSA-N 0 0 474.695 7.584 50 30 JKEARN Cc1ccc([C@@H]2c3ccccc3OC(c3ccccc3)=C2/C=N/CCc2c[nH]c3ccccc23)cc1 ZINC000002293885 554136863 /nfs/dbraw/zinc/13/68/63/554136863.db2.gz ZPRDEGOHTDXJIY-IWBJQXMWSA-N 0 0 468.600 7.725 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000002295978 554137846 /nfs/dbraw/zinc/13/78/46/554137846.db2.gz FYGXYRRJVGETME-AWEZNQCLSA-N 0 0 459.036 5.787 50 30 JKEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(Oc3ccccc3)cc2)c1=O ZINC000002298150 554138410 /nfs/dbraw/zinc/13/84/10/554138410.db2.gz SWOZSSRDMZNQHI-UHFFFAOYSA-N 0 0 473.536 5.824 50 30 JKEARN N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)C[C@@]1(c1ccccc1)N=2 ZINC000002299180 554138705 /nfs/dbraw/zinc/13/87/05/554138705.db2.gz RHYSUBCKZCTIDE-HVIPQOSHSA-N 0 0 462.556 5.406 50 30 JKEARN C=C(C)CSc1nc2c(c(=O)n1-c1ccccc1OC)C1(CCCCC1)Cc1ccccc1-2 ZINC000002299853 554139014 /nfs/dbraw/zinc/13/90/14/554139014.db2.gz UHHQHTICZDYMGY-UHFFFAOYSA-N 0 0 458.627 6.334 50 30 biogenic JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)cc2)SC1=S ZINC000002300177 554139275 /nfs/dbraw/zinc/13/92/75/554139275.db2.gz WBOOBEXHZJACMM-JWGURIENSA-N 0 0 461.612 5.715 50 30 JKEARN CC(C)(O)C#Cc1ccc(C(c2ccc(C#CC(C)(C)O)cc2)(C(F)(F)F)C(F)(F)F)cc1 ZINC000002303250 554140506 /nfs/dbraw/zinc/14/05/06/554140506.db2.gz DPGRPVQLJRXINN-UHFFFAOYSA-N 0 0 468.437 5.342 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(Br)cc1)sc1c2CCCC1 ZINC000002308135 554142570 /nfs/dbraw/zinc/14/25/70/554142570.db2.gz NNLDVNOZDFFTIP-UHFFFAOYSA-N 0 0 490.448 5.016 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1OC ZINC000002315305 554145417 /nfs/dbraw/zinc/14/54/17/554145417.db2.gz PESJXIOZBZAPGM-LJAQVGFWSA-N 0 0 490.559 6.041 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(Nc3ccccc3)C(=O)N2c2ccccc2)cc1OC ZINC000002315306 554145455 /nfs/dbraw/zinc/14/54/55/554145455.db2.gz PESJXIOZBZAPGM-GDLZYMKVSA-N 0 0 490.559 6.041 50 30 JKEARN C=CCOc1ccc(/C=C2\SC(N3CCN(c4ccc(C)c(Cl)c4)CC3)=NC2=O)cc1 ZINC000002320756 554147370 /nfs/dbraw/zinc/14/73/70/554147370.db2.gz REUXGKUIPQTDMX-JCMHNJIXSA-N 0 0 453.995 5.006 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000002322627 554147897 /nfs/dbraw/zinc/14/78/97/554147897.db2.gz KNMYEPDERWVHHX-JMDODURXSA-N 0 0 498.966 5.282 50 30 JKEARN C=CCNC(=O)c1c2nc3ccccc3nc2n(-c2ccccc2OC)c1NC(=O)c1ccccc1C ZINC000002327380 554149793 /nfs/dbraw/zinc/14/97/93/554149793.db2.gz PGVOCUFRMJJBNW-UHFFFAOYSA-N 0 0 491.551 5.059 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(OC)ccc2OC)c1=O ZINC000002328663 554150321 /nfs/dbraw/zinc/15/03/21/554150321.db2.gz RCNRVKITYUOQTA-UHFFFAOYSA-N 0 0 485.588 5.580 50 30 JKEARN COc1ccccc1C=CC(=O)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccccc2)N1 ZINC000002329262 554150766 /nfs/dbraw/zinc/15/07/66/554150766.db2.gz YUSCGHKQYAXBBQ-HRNYAPDYSA-N 0 0 483.959 5.647 50 30 JKEARN CCOc1ccc2nc(Sc3ccc(/C=N/c4c(C)n(C)n(-c5ccccc5)c4=O)o3)sc2c1 ZINC000002330535 554151163 /nfs/dbraw/zinc/15/11/63/554151163.db2.gz ZGWMGPWODNSMOG-CVKSISIWSA-N 0 0 490.610 5.988 50 30 JKEARN O=C(Oc1c2ccccc2c2onc3c2c1C(=O)C=C3Oc1ccc(Cl)cc1)c1cccs1 ZINC000002330804 554151358 /nfs/dbraw/zinc/15/13/58/554151358.db2.gz HPIIAIKANFTNNQ-UHFFFAOYSA-N 0 0 473.893 6.531 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000002330965 554151392 /nfs/dbraw/zinc/15/13/92/554151392.db2.gz WAIUKEIJAZHXDE-XMMPIXPASA-N 0 0 498.535 6.165 50 30 JKEARN O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@@H]1c1cc(Br)cc2c1OCOC2 ZINC000002345450 554158303 /nfs/dbraw/zinc/15/83/03/554158303.db2.gz MIXDYKIYNVFIAV-RPWUZVMVSA-N 0 0 467.315 5.217 50 30 JKEARN O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@H]1c1cc(Br)cc2c1OCOC2 ZINC000002345453 554158642 /nfs/dbraw/zinc/15/86/42/554158642.db2.gz MIXDYKIYNVFIAV-ZEQRLZLVSA-N 0 0 467.315 5.217 50 30 JKEARN CS/C(=N\c1ccccc1)N/N=C/c1cc(C)cc(/C=N/N[C@H](Nc2ccccc2)SC)c1O ZINC000002346872 554159578 /nfs/dbraw/zinc/15/95/78/554159578.db2.gz CQSBUOCVPAJYGX-XISQAPGESA-N 0 0 492.674 5.357 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000002348235 554159957 /nfs/dbraw/zinc/15/99/57/554159957.db2.gz NNHCVBNQECXQBB-UHFFFAOYSA-N 0 0 483.808 5.734 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)c2ccccc2)c2ccccc2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000002348789 554160288 /nfs/dbraw/zinc/16/02/88/554160288.db2.gz ZULHSSQWDGILCX-HSZRJFAPSA-N 0 0 456.527 5.756 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccs1 ZINC000002349389 554160480 /nfs/dbraw/zinc/16/04/80/554160480.db2.gz PHVOKBLYODPCRV-UHFFFAOYSA-N 0 0 476.583 5.831 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000002349346 554160548 /nfs/dbraw/zinc/16/05/48/554160548.db2.gz QMHOGPDIOFTHDL-HSZRJFAPSA-N 0 0 476.882 5.061 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cc(OC)ccc2OC)c1=O ZINC000002353636 554162812 /nfs/dbraw/zinc/16/28/12/554162812.db2.gz SZIKMCXCDVJIQA-UHFFFAOYSA-N 0 0 471.561 5.271 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000002355276 554163698 /nfs/dbraw/zinc/16/36/98/554163698.db2.gz VDDMJSYVXNXNGA-UHFFFAOYSA-N 0 0 463.390 5.389 50 30 JKEARN O=C(C=Cc1ccccc1)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccccc2)N1 ZINC000002359879 554165412 /nfs/dbraw/zinc/16/54/12/554165412.db2.gz NYMSLWJCSHICDW-UUFSLDAJSA-N 0 0 453.933 5.638 50 30 JKEARN O=C(C=Cc1ccccc1)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccccc2)N1 ZINC000002359883 554165416 /nfs/dbraw/zinc/16/54/16/554165416.db2.gz NYMSLWJCSHICDW-LJJIPZOBSA-N 0 0 453.933 5.638 50 30 JKEARN Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c2nc(C)n(CCC2=CCCCC2)c3=O)c1 ZINC000002368220 554168865 /nfs/dbraw/zinc/16/88/65/554168865.db2.gz ZFUQLKNQGYVGJE-UXHLAJHPSA-N 0 0 476.584 5.684 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc21 ZINC000002371016 554170311 /nfs/dbraw/zinc/17/03/11/554170311.db2.gz DGJYZYDDYLQYER-UHFFFAOYSA-N 0 0 450.970 5.996 50 30 JKEARN C=CCn1c(SCc2cccc3ccccc32)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 ZINC000002375574 554173101 /nfs/dbraw/zinc/17/31/01/554173101.db2.gz PGUIVMLMHSISDV-NRFANRHFSA-N 0 0 462.640 6.187 50 30 JKEARN C=CCn1c(SCc2cccc3ccccc32)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 ZINC000002375572 554173108 /nfs/dbraw/zinc/17/31/08/554173108.db2.gz PGUIVMLMHSISDV-OAQYLSRUSA-N 0 0 462.640 6.187 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(Cc2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002381357 554175549 /nfs/dbraw/zinc/17/55/49/554175549.db2.gz FBFGKBOFSUJBTO-UHFFFAOYSA-N 0 0 450.970 5.996 50 30 JKEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 ZINC000002382718 554176157 /nfs/dbraw/zinc/17/61/57/554176157.db2.gz OMGMKLSAZPZRRB-MUFRIFMGSA-N 0 0 464.529 5.008 50 30 JKEARN CCCCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(C)cc21 ZINC000002385085 554177261 /nfs/dbraw/zinc/17/72/61/554177261.db2.gz MNFMSOLRQMYUPC-UHFFFAOYSA-N 0 0 454.408 7.490 50 30 JKEARN CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000002386319 554177516 /nfs/dbraw/zinc/17/75/16/554177516.db2.gz SVJKZMKEDRPHCI-UHFFFAOYSA-N 0 0 473.623 5.889 50 30 JKEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc32)cc1 ZINC000002387015 554178180 /nfs/dbraw/zinc/17/81/80/554178180.db2.gz DCQQETOOULYLMZ-MUFRIFMGSA-N 0 0 483.597 5.314 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 ZINC000002395065 554181992 /nfs/dbraw/zinc/18/19/92/554181992.db2.gz IGMTWICPUYUCEV-IPPBACCNSA-N 0 0 468.586 5.164 50 30 JKEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc32)c1 ZINC000002396050 554182834 /nfs/dbraw/zinc/18/28/34/554182834.db2.gz GZMUTEWHWUNLFB-FJEPWZHXSA-N 0 0 459.513 5.091 50 30 JKEARN C[C@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002396132 554182842 /nfs/dbraw/zinc/18/28/42/554182842.db2.gz JMNMKKDCDRYRLW-ROZPFKJRSA-N 0 0 497.002 5.453 50 30 JKEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc32)c1 ZINC000002396271 554183097 /nfs/dbraw/zinc/18/30/97/554183097.db2.gz CNWFQYPQZYJMQG-VFLNYLIXSA-N 0 0 489.366 5.916 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nc(C)cs2)cc1 ZINC000002398308 554184132 /nfs/dbraw/zinc/18/41/32/554184132.db2.gz BHEQSVYCTSRWHM-HXUWFJFHSA-N 0 0 464.930 5.526 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O ZINC000002399749 554185022 /nfs/dbraw/zinc/18/50/22/554185022.db2.gz GLHMGFIJPSLUBK-MBUAGSHXSA-N 0 0 453.321 6.753 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5C)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002400274 554185271 /nfs/dbraw/zinc/18/52/71/554185271.db2.gz LXZOQYDDCPQLFN-QFIPXVFZSA-N 0 0 466.541 5.276 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OC)cc2)c1=O ZINC000002403187 554186829 /nfs/dbraw/zinc/18/68/29/554186829.db2.gz LPRLBSSVLCQCGP-UHFFFAOYSA-N 0 0 483.572 5.349 50 30 JKEARN Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c2ncn(CCC2=CCCCC2)c3=O)cc1 ZINC000002404397 554187698 /nfs/dbraw/zinc/18/76/98/554187698.db2.gz XYEWCLQZOWMWSB-OCSSWDANSA-N 0 0 462.557 5.376 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(C)cc2)c1=O ZINC000002405181 554188006 /nfs/dbraw/zinc/18/80/06/554188006.db2.gz VHENUJLKHLYISI-UHFFFAOYSA-N 0 0 453.590 5.930 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)c1=O ZINC000002405217 554188019 /nfs/dbraw/zinc/18/80/19/554188019.db2.gz VLWYXOLEPIQQCO-UHFFFAOYSA-N 0 0 453.590 6.179 50 30 JKEARN COc1cc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)cc(OC)c1OC ZINC000002408069 554190056 /nfs/dbraw/zinc/19/00/56/554190056.db2.gz IMMCNKMPCDYDJB-NKVSQWTQSA-N 0 0 487.335 6.214 50 30 JKEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccc(Cl)c3)c2ncn1CCC1=CCCCC1 ZINC000002408367 554190094 /nfs/dbraw/zinc/19/00/94/554190094.db2.gz KYDZYRIBSVDYCM-OKCVXOCRSA-N 0 0 482.975 5.721 50 30 JKEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(Cl)c2)c(=O)n1-c1ccccc1 ZINC000002410758 554191593 /nfs/dbraw/zinc/19/15/93/554191593.db2.gz YCNHANWMGATENF-RWPZCVJISA-N 0 0 464.916 5.128 50 30 JKEARN COC(=O)[C@](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)(Oc1ccc(F)cc1)C(F)(F)F ZINC000002413985 554193950 /nfs/dbraw/zinc/19/39/50/554193950.db2.gz XMJCAOYLNIHUNB-INIZCTEOSA-N 0 0 488.743 5.130 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5C)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002414546 554194216 /nfs/dbraw/zinc/19/42/16/554194216.db2.gz INUVOWPEQOQXDS-QHCPKHFHSA-N 0 0 496.567 5.284 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCC)cc2)c1=O ZINC000002416310 554195115 /nfs/dbraw/zinc/19/51/15/554195115.db2.gz XMEUISNFKGNFGW-UHFFFAOYSA-N 0 0 497.599 5.739 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccccc2Cl)c1=O ZINC000002417226 554195965 /nfs/dbraw/zinc/19/59/65/554195965.db2.gz ZUNYVADXLLMXGT-UHFFFAOYSA-N 0 0 459.981 5.967 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)CCC1CCCCC1)(C(F)(F)F)C(=O)N2C1CCCCCC1 ZINC000002417468 554196266 /nfs/dbraw/zinc/19/62/66/554196266.db2.gz WJPLRZACFVVSRI-AREMUKBSSA-N 0 0 496.614 5.972 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)c(OC)c1OC ZINC000002417944 554196568 /nfs/dbraw/zinc/19/65/68/554196568.db2.gz VJTMAKGOHDSURD-JJFYIABZSA-N 0 0 470.880 5.700 50 30 JKEARN Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(Cl)cc3)c3nc4ccccc4nc32)c1 ZINC000002418639 554196794 /nfs/dbraw/zinc/19/67/94/554196794.db2.gz LWMDFUBAXVZWSP-CCVNUDIWSA-N 0 0 489.988 5.152 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(COc5ccccc5C)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002419232 554197190 /nfs/dbraw/zinc/19/71/90/554197190.db2.gz RMFYNWJPCSAEMH-DEOSSOPVSA-N 0 0 496.567 5.188 50 30 JKEARN COC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002421970 554198766 /nfs/dbraw/zinc/19/87/66/554198766.db2.gz LVUVVXBUHAVOHZ-OAQYLSRUSA-N 0 0 459.980 5.065 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c1=O ZINC000002429124 554203813 /nfs/dbraw/zinc/20/38/13/554203813.db2.gz QMBDNQCSUXUVQY-UHFFFAOYSA-N 0 0 455.562 5.571 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc5ccccc5c4O)nc3c1[C@H]2c1ccccc1 ZINC000002435161 554207115 /nfs/dbraw/zinc/20/71/15/554207115.db2.gz UWXKTVCHYSNRKC-QHCPKHFHSA-N 0 0 488.547 5.818 50 30 JKEARN COc1cccc(C=C2Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)c1OC ZINC000002435321 554207134 /nfs/dbraw/zinc/20/71/34/554207134.db2.gz BBYXWGSUPIMDKN-FMCGGJTJSA-N 0 0 450.874 5.235 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C ZINC000002436556 554207727 /nfs/dbraw/zinc/20/77/27/554207727.db2.gz PVIQLILTSZFBEI-UHFFFAOYSA-N 0 0 463.390 5.389 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(F)cc1 ZINC000002441203 554209815 /nfs/dbraw/zinc/20/98/15/554209815.db2.gz WDTADXFRYOBKSN-UHFFFAOYSA-N 0 0 461.360 5.072 50 30 JKEARN Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000002445633 554212578 /nfs/dbraw/zinc/21/25/78/554212578.db2.gz OPMIPWMONVYCNC-XODNFHPESA-N 0 0 475.339 5.608 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(OC)cc1 ZINC000002445902 554213183 /nfs/dbraw/zinc/21/31/83/554213183.db2.gz IWAZWIYWHSCVHN-UHFFFAOYSA-N 0 0 486.597 5.450 50 30 JKEARN Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002448056 554215279 /nfs/dbraw/zinc/21/52/79/554215279.db2.gz LDJBAJRMOMDJCP-KBVAKVRCSA-N 0 0 482.975 5.065 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)cc(OC)c1OC ZINC000002448490 554215727 /nfs/dbraw/zinc/21/57/27/554215727.db2.gz LMKKNFVWGQSUMD-PXNMLYILSA-N 0 0 472.872 5.276 50 30 JKEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([C@@H](C)CC)cc1 ZINC000002450186 554217465 /nfs/dbraw/zinc/21/74/65/554217465.db2.gz MVQFKXDLGWZHTP-IBGZPJMESA-N 0 0 450.608 5.596 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)nnc1-c1cccc(Cl)c1 ZINC000002453002 554219950 /nfs/dbraw/zinc/21/99/50/554219950.db2.gz ACSOVUWEUBTPPT-UHFFFAOYSA-N 0 0 487.334 6.188 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002453655 554220509 /nfs/dbraw/zinc/22/05/09/554220509.db2.gz ZBDVLAVXPWCUCU-UHFFFAOYSA-N 0 0 499.478 6.230 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1Cl ZINC000002454061 554221182 /nfs/dbraw/zinc/22/11/82/554221182.db2.gz XMBCLNHRJPDLFI-UHFFFAOYSA-N 0 0 463.788 5.278 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000002506406 554230611 /nfs/dbraw/zinc/23/06/11/554230611.db2.gz YOTCIMITTBFFGL-ZVHZXABRSA-N 0 0 470.392 5.357 50 30 JKEARN Fc1ccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1 ZINC000002506479 554230620 /nfs/dbraw/zinc/23/06/20/554230620.db2.gz NPWVJUTXIBLAKI-ZMOGYAJESA-N 0 0 458.356 5.488 50 30 JKEARN C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000002508671 554231309 /nfs/dbraw/zinc/23/13/09/554231309.db2.gz DWQISDFXSJIKPC-UHFFFAOYSA-N 0 0 478.405 5.122 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCCC)c(F)c2)SC1=S ZINC000002508717 554231574 /nfs/dbraw/zinc/23/15/74/554231574.db2.gz XBEZRRGNWTTYNH-JCMHNJIXSA-N 0 0 479.602 5.854 50 30 JKEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccc2ccccc21 ZINC000002519942 554232226 /nfs/dbraw/zinc/23/22/26/554232226.db2.gz TYRUINGYDBAHLA-WGOQTCKBSA-N 0 0 464.930 5.025 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OCC)cc1 ZINC000002542950 554234082 /nfs/dbraw/zinc/23/40/82/554234082.db2.gz ODBLZLBKWNCEFY-YZSQISJMSA-N 0 0 463.559 5.024 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2OC(=O)c2cccc(C)c2)c1 ZINC000002542619 554234097 /nfs/dbraw/zinc/23/40/97/554234097.db2.gz GDKRDMWZTWISOW-AFUMVMLFSA-N 0 0 482.403 5.606 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)c1 ZINC000002542701 554234114 /nfs/dbraw/zinc/23/41/14/554234114.db2.gz ZBNNEWYUYXQDOI-DHRITJCHSA-N 0 0 458.370 5.842 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccc(OC)cc2)cc1 ZINC000002543284 554234404 /nfs/dbraw/zinc/23/44/04/554234404.db2.gz CONLUMWXYSUOET-RDRPBHBLSA-N 0 0 499.592 5.787 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2cccc(C)c2)cc1 ZINC000002543009 554234487 /nfs/dbraw/zinc/23/44/87/554234487.db2.gz JFSGVONWMGLCKB-OGLMXYFKSA-N 0 0 453.567 5.996 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000002542960 554234492 /nfs/dbraw/zinc/23/44/92/554234492.db2.gz MPAHGMFQBXSTEA-MTDXEUNCSA-N 0 0 469.566 5.778 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)c1 ZINC000002543742 554234496 /nfs/dbraw/zinc/23/44/96/554234496.db2.gz MOAMIOCINRNKHH-ZVHZXABRSA-N 0 0 468.376 5.297 50 30 JKEARN O=C(Oc1cccc(/C=N/NC(=S)Nc2ccc(F)cc2)c1)c1ccc(Cl)cc1Cl ZINC000002544374 554234638 /nfs/dbraw/zinc/23/46/38/554234638.db2.gz KTXYMEFNXCABCN-BRJLIKDPSA-N 0 0 462.333 5.672 50 30 JKEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1)c1ccccc1Br ZINC000002544324 554234683 /nfs/dbraw/zinc/23/46/83/554234683.db2.gz SPSVDNMJZILEBA-ZMOGYAJESA-N 0 0 472.339 5.128 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)cc1 ZINC000002550083 554235255 /nfs/dbraw/zinc/23/52/55/554235255.db2.gz JCOZUBBLXNIWGG-MWAVMZGNSA-N 0 0 492.604 5.827 50 30 JKEARN COc1ccc([C@@H](CC(=O)c2ccc3ccccc3c2)[C@H](C#N)c2c(Cl)cccc2Cl)cc1 ZINC000002549046 554235338 /nfs/dbraw/zinc/23/53/38/554235338.db2.gz PFIWTYNMAXZESF-RPWUZVMVSA-N 0 0 474.387 7.819 50 30 JKEARN O=C(Oc1cccc(/C=N/NC(=S)Nc2ccccc2)c1)c1sc2ccccc2c1Cl ZINC000002553339 554235648 /nfs/dbraw/zinc/23/56/48/554235648.db2.gz UWHDZFVFUHHBKK-AFUMVMLFSA-N 0 0 465.987 6.094 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1 ZINC000002553297 554235670 /nfs/dbraw/zinc/23/56/70/554235670.db2.gz OGIOVMVYFRXDKD-ZVHZXABRSA-N 0 0 468.376 5.297 50 30 JKEARN CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2)cc1 ZINC000002553146 554235673 /nfs/dbraw/zinc/23/56/73/554235673.db2.gz HYMAFOMLLWGCMH-OVVQPSECSA-N 0 0 461.587 5.714 50 30 JKEARN CC1(C)CC(=O)C=C(Nc2cc(Cl)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 ZINC000002582116 554237666 /nfs/dbraw/zinc/23/76/66/554237666.db2.gz FBNVDIULEDNETB-UHFFFAOYSA-N 0 0 451.876 6.688 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002584941 554237836 /nfs/dbraw/zinc/23/78/36/554237836.db2.gz JMCHGQSKBNVQSB-JVWAILMASA-N 0 0 478.957 5.333 50 30 JKEARN COc1ccc2cc(CN=Nc3nc4ccc(Cl)cc4c(-c4ccccc4)n3)c(Cl)nc2c1 ZINC000002587524 554238509 /nfs/dbraw/zinc/23/85/09/554238509.db2.gz HTHOEULHDQZVQD-CCVNUDIWSA-N 0 0 474.351 6.606 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3s2)cc(OC)c1OCCOc1cccc(C)c1 ZINC000002590935 554238831 /nfs/dbraw/zinc/23/88/31/554238831.db2.gz JBLPKKIWFLLGEF-WGOQTCKBSA-N 0 0 463.559 5.526 50 30 JKEARN CCc1ccc(OCCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc1 ZINC000002594307 554239650 /nfs/dbraw/zinc/23/96/50/554239650.db2.gz BOOXBYKVXHQFDC-MTDXEUNCSA-N 0 0 454.599 6.729 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1 ZINC000002618293 554242776 /nfs/dbraw/zinc/24/27/76/554242776.db2.gz IVNUHUZELUAGJE-UHFFFAOYSA-N 0 0 490.535 5.011 50 30 JKEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000002622960 554247121 /nfs/dbraw/zinc/24/71/21/554247121.db2.gz QRVJXQVOCPMNAP-UHFFFAOYSA-N 0 0 492.963 5.217 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1ccccc1F ZINC000002623597 554247748 /nfs/dbraw/zinc/24/77/48/554247748.db2.gz OGCANBGDSSAHJE-UHFFFAOYSA-N 0 0 458.562 5.592 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 ZINC000002623723 554247888 /nfs/dbraw/zinc/24/78/88/554247888.db2.gz BJURZRGGHJMSMG-UHFFFAOYSA-N 0 0 472.401 5.969 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 ZINC000002624258 554248191 /nfs/dbraw/zinc/24/81/91/554248191.db2.gz VEUMPVQJDSTGOD-UHFFFAOYSA-N 0 0 494.407 5.903 50 30 JKEARN C=CCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2scc(-c3ccco3)c2c1=O ZINC000002629528 554252056 /nfs/dbraw/zinc/25/20/56/554252056.db2.gz RLCLNSLBVIVBRZ-UHFFFAOYSA-N 0 0 497.598 5.001 50 30 JKEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 ZINC000002636565 554256926 /nfs/dbraw/zinc/25/69/26/554256926.db2.gz DZDWSEVGGKQEOQ-VWLOTQADSA-N 0 0 453.656 5.504 50 30 JKEARN CCOC(=O)c1c(C)c(C(=O)Nc2ccc(C)cc2C)sc1NC(=O)c1ccc(C#N)cc1 ZINC000002638742 554258575 /nfs/dbraw/zinc/25/85/75/554258575.db2.gz HBQFQNVQPFUYRD-UHFFFAOYSA-N 0 0 461.543 5.226 50 30 JKEARN COc1ccc(Cl)cc1-c1nnc(S[C@H](C)C#N)n1-c1ccc(Oc2ccccc2)cc1 ZINC000002651008 554266946 /nfs/dbraw/zinc/26/69/46/554266946.db2.gz DJTFOIVENANTMB-MRXNPFEDSA-N 0 0 462.962 6.393 50 30 JKEARN C=CCn1c(SCc2csc(Nc3ccc(C)cc3)n2)nc2sc(CC)cc2c1=O ZINC000002651020 554266967 /nfs/dbraw/zinc/26/69/67/554266967.db2.gz GUQBKIQFBCTHBG-UHFFFAOYSA-N 0 0 454.646 6.007 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nnc1-c1ccccc1OC ZINC000002660467 554274282 /nfs/dbraw/zinc/27/42/82/554274282.db2.gz LPAQGBAAVRBHMP-UHFFFAOYSA-N 0 0 493.614 5.003 50 30 JKEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2scc(-c3ccco3)c2c1=O ZINC000002679404 554281551 /nfs/dbraw/zinc/28/15/51/554281551.db2.gz NNEYIHUNAYARFX-UHFFFAOYSA-N 0 0 494.623 5.057 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002727242 554313141 /nfs/dbraw/zinc/31/31/41/554313141.db2.gz XJKFCPGVVTYRBV-UZUQRXQVSA-N 0 0 498.626 5.314 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)sc2C1 ZINC000002729107 554313730 /nfs/dbraw/zinc/31/37/30/554313730.db2.gz GZDAYWMUQJBQPE-CYFREDJKSA-N 0 0 460.668 7.243 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002731727 554316069 /nfs/dbraw/zinc/31/60/69/554316069.db2.gz PGEJBZKVJUYABY-XHCCPWGMSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002731842 554316133 /nfs/dbraw/zinc/31/61/33/554316133.db2.gz MYGPTVLOBSZFJE-UPCLLVRISA-N 0 0 497.613 5.089 50 30 JKEARN O=C(c1ccc(OC(F)F)cc1)C1C(C(F)(F)F)=Nc2ncnn2[C@H]1c1ccc(Cl)cc1 ZINC000002732183 554316443 /nfs/dbraw/zinc/31/64/43/554316443.db2.gz HNARRBSXMBPJDG-HNNXBMFYSA-N 0 0 470.785 5.247 50 30 JKEARN O=C(c1ccc(OC(F)F)cc1)C1C(C(F)(F)F)=Nc2ncnn2[C@@H]1c1ccc(Cl)cc1 ZINC000002732184 554316460 /nfs/dbraw/zinc/31/64/60/554316460.db2.gz HNARRBSXMBPJDG-OAHLLOKOSA-N 0 0 470.785 5.247 50 30 JKEARN COc1cccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c1O ZINC000002735843 554319238 /nfs/dbraw/zinc/31/92/38/554319238.db2.gz DEWITCUEUQSBFH-ZQUZUHTASA-N 0 0 469.566 5.729 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002741492 554321941 /nfs/dbraw/zinc/32/19/41/554321941.db2.gz NDDQNLXEPIVLMP-DEOSSOPVSA-N 0 0 484.423 6.383 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1O ZINC000002745195 554323490 /nfs/dbraw/zinc/32/34/90/554323490.db2.gz XOPUQIRAHYLGJW-CQUHNDBISA-N 0 0 488.609 6.452 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3ccc(OC)c(C)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002745235 554323501 /nfs/dbraw/zinc/32/35/01/554323501.db2.gz XPSHOBWDGQFYGH-BGTPXQLESA-N 0 0 456.611 6.937 50 30 JKEARN CC[C@@H](Sc1nnc2c3ccccc3n(C(C)C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002745939 554323778 /nfs/dbraw/zinc/32/37/78/554323778.db2.gz MFLKDGNQYJZFBW-LJQANCHMSA-N 0 0 490.658 5.882 50 30 JKEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc21 ZINC000002746189 554324086 /nfs/dbraw/zinc/32/40/86/554324086.db2.gz BYIIHKLCFHXWRQ-UHFFFAOYSA-N 0 0 458.572 5.020 50 30 JKEARN Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc2n1 ZINC000002751583 554326682 /nfs/dbraw/zinc/32/66/82/554326682.db2.gz WDKNDKPUTGNSEI-LJQANCHMSA-N 0 0 479.649 7.547 50 30 JKEARN Cc1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc1C ZINC000002754494 554327723 /nfs/dbraw/zinc/32/77/23/554327723.db2.gz 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465.977 5.566 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000002758253 554329874 /nfs/dbraw/zinc/32/98/74/554329874.db2.gz VNRZVQQFZUDSMH-UZTOHYMASA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000002758195 554329915 /nfs/dbraw/zinc/32/99/15/554329915.db2.gz QKYBTVQKLHFLMM-KDYSTLNUSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000002758259 554329951 /nfs/dbraw/zinc/32/99/51/554329951.db2.gz KMSGKIUUAHWHCS-HRFSGMKKSA-N 0 0 491.584 5.114 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccs1 ZINC000002758797 554330217 /nfs/dbraw/zinc/33/02/17/554330217.db2.gz JABIRCFKNWNSOP-VOIUYBSRSA-N 0 0 488.074 6.059 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002758788 554330376 /nfs/dbraw/zinc/33/03/76/554330376.db2.gz WLMYQHLJEJRMEJ-OSPHWJPCSA-N 0 0 467.587 5.080 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002758787 554330383 /nfs/dbraw/zinc/33/03/83/554330383.db2.gz WLMYQHLJEJRMEJ-BXKMTCNYSA-N 0 0 467.587 5.080 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1c(F)cccc1Cl ZINC000002758806 554330556 /nfs/dbraw/zinc/33/05/56/554330556.db2.gz AQMPEZMRTLAXAR-PSLXWICFSA-N 0 0 475.969 5.092 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccc(OC)c3)C2)[C@@H]1c1cccs1 ZINC000002758859 554330592 /nfs/dbraw/zinc/33/05/92/554330592.db2.gz QLFKMAFARAMOLE-IQGLISFBSA-N 0 0 483.655 5.415 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1cccc(O)c1 ZINC000002762148 554332198 /nfs/dbraw/zinc/33/21/98/554332198.db2.gz KPRLEQTWOIFKTE-CJAUYULYSA-N 0 0 498.044 5.704 50 30 JKEARN COc1cc(Br)cc(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1O ZINC000002765548 554333400 /nfs/dbraw/zinc/33/34/00/554333400.db2.gz FURXVEOERJQKSP-OPEKNORGSA-N 0 0 471.738 6.684 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC ZINC000002765642 554333409 /nfs/dbraw/zinc/33/34/09/554333409.db2.gz FINYWJVWWNXNIP-CRICUBBOSA-N 0 0 493.625 5.613 50 30 JKEARN N#Cc1c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)sc2c1CCCCCCCCCC2 ZINC000002766890 554334097 /nfs/dbraw/zinc/33/40/97/554334097.db2.gz SVDQWWNWZPFSAO-YYADALCUSA-N 0 0 468.666 8.018 50 30 JKEARN N#Cc1c(NC(=O)/C(=C\c2ccccc2)c2ccccc2)sc2c1CCCCCCCCCC2 ZINC000002766891 554334103 /nfs/dbraw/zinc/33/41/03/554334103.db2.gz SVDQWWNWZPFSAO-QLYXXIJNSA-N 0 0 468.666 8.018 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1 ZINC000002768152 554334672 /nfs/dbraw/zinc/33/46/72/554334672.db2.gz IEWQIPCJDPQHDM-SANMLTNESA-N 0 0 491.584 5.060 50 30 JKEARN CC[C@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)sc2C1 ZINC000002769942 554335727 /nfs/dbraw/zinc/33/57/27/554335727.db2.gz ZNHMRNYKYJGYLZ-AWEZNQCLSA-N 0 0 477.540 6.034 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1 ZINC000002771859 554336768 /nfs/dbraw/zinc/33/67/68/554336768.db2.gz UVKAKEHHGFTVQA-CJAUYULYSA-N 0 0 496.003 5.759 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002771854 554336804 /nfs/dbraw/zinc/33/68/04/554336804.db2.gz PPIPEWXIPVGELT-UQBPGWFLSA-N 0 0 483.967 5.420 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccs1 ZINC000002771769 554336855 /nfs/dbraw/zinc/33/68/55/554336855.db2.gz PBAFUFYCSHJIRB-SSOJOUAXSA-N 0 0 483.655 5.415 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000002772113 554337371 /nfs/dbraw/zinc/33/73/71/554337371.db2.gz OCOHEIAFHKWTEI-JIPXPUAJSA-N 0 0 475.585 5.327 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O ZINC000002772081 554337374 /nfs/dbraw/zinc/33/73/74/554337374.db2.gz QWLYVLAVQBSMRL-FYSMJZIKSA-N 0 0 475.566 5.169 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(OC)c1OC ZINC000002772115 554337393 /nfs/dbraw/zinc/33/73/93/554337393.db2.gz CQWYXVNTEIMBSB-HFJWLAOPSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000002772084 554337453 /nfs/dbraw/zinc/33/74/53/554337453.db2.gz QWLYVLAVQBSMRL-VOIUYBSRSA-N 0 0 475.566 5.169 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000002772102 554337464 /nfs/dbraw/zinc/33/74/64/554337464.db2.gz LZZWMYKNAKCBNK-HRAATJIYSA-N 0 0 459.658 5.468 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002772091 554337471 /nfs/dbraw/zinc/33/74/71/554337471.db2.gz IJCIWXCNCLPGJW-NBGIEHNGSA-N 0 0 465.590 5.484 50 30 JKEARN COc1cccc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1OCc1ccccc1 ZINC000002772366 554337761 /nfs/dbraw/zinc/33/77/61/554337761.db2.gz XWSDXZWYVLRREQ-MUUNZHRXSA-N 0 0 490.559 5.922 50 30 JKEARN COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1OC(C)C ZINC000002773362 554338066 /nfs/dbraw/zinc/33/80/66/554338066.db2.gz IYQLMYOPOMYXJW-XMMPIXPASA-N 0 0 476.960 5.784 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002775394 554338830 /nfs/dbraw/zinc/33/88/30/554338830.db2.gz AKISHPAFWCATEC-IDISGSTGSA-N 0 0 459.561 6.063 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc21 ZINC000002775370 554338837 /nfs/dbraw/zinc/33/88/37/554338837.db2.gz DLIHXJVNVQFYOR-IADCTJSHSA-N 0 0 481.592 5.781 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc21 ZINC000002775372 554338862 /nfs/dbraw/zinc/33/88/62/554338862.db2.gz DLIHXJVNVQFYOR-BTYSJIOQSA-N 0 0 481.592 5.781 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002775859 554339159 /nfs/dbraw/zinc/33/91/59/554339159.db2.gz URKCDUIUQVZMJP-CJFMBICVSA-N 0 0 465.590 5.484 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc3ccccc32)C2=C(CCCC2=O)N1 ZINC000002776080 554339547 /nfs/dbraw/zinc/33/95/47/554339547.db2.gz DBCZEDHFMMPJOD-HHHXNRCGSA-N 0 0 453.538 5.430 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002779901 554341394 /nfs/dbraw/zinc/34/13/94/554341394.db2.gz BRHFBVBCWRYZTH-HXUWFJFHSA-N 0 0 478.998 5.149 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002779785 554341517 /nfs/dbraw/zinc/34/15/17/554341517.db2.gz XOYZLAXRYTWLIB-CJFMBICVSA-N 0 0 492.597 5.253 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000002784282 554343514 /nfs/dbraw/zinc/34/35/14/554343514.db2.gz PAJSQDJOQZZVTF-XMMPIXPASA-N 0 0 479.960 5.416 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000002788557 554345457 /nfs/dbraw/zinc/34/54/57/554345457.db2.gz NVBAHXNLPYABFJ-BXKMTCNYSA-N 0 0 467.587 5.023 50 30 JKEARN CCn1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C(C)(C)C)C3)c(C)n1 ZINC000002788558 554345474 /nfs/dbraw/zinc/34/54/74/554345474.db2.gz YBKSUKDYZZPYBT-TUCSVVMZSA-N 0 0 454.684 6.237 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C ZINC000002788999 554345484 /nfs/dbraw/zinc/34/54/84/554345484.db2.gz FDSXDIZMEXLAPA-SANMLTNESA-N 0 0 480.004 6.067 50 30 JKEARN Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)c1Br ZINC000002791461 554346771 /nfs/dbraw/zinc/34/67/71/554346771.db2.gz LQKFQTGVQNLJMC-AWEZNQCLSA-N 0 0 463.445 5.375 50 30 JKEARN Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)c1Br ZINC000002791462 554346787 /nfs/dbraw/zinc/34/67/87/554346787.db2.gz LQKFQTGVQNLJMC-CQSZACIVSA-N 0 0 463.445 5.375 50 30 JKEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(C)cc1Cl ZINC000002792078 554347724 /nfs/dbraw/zinc/34/77/24/554347724.db2.gz LUHLIMOMJCSUKG-YSURURNPSA-N 0 0 452.914 5.369 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(COc3ccccc3Br)cc2)sc2c1CCCC2 ZINC000002792420 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C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc(OCc4ccccc4)cc3)sc2C1 ZINC000003283193 554442339 /nfs/dbraw/zinc/44/23/39/554442339.db2.gz CZRUORVULBPSFP-QGZVFWFLSA-N 0 0 460.555 5.119 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc(OCc4ccccc4)cc3)sc2C1 ZINC000003283191 554442355 /nfs/dbraw/zinc/44/23/55/554442355.db2.gz CZRUORVULBPSFP-KRWDZBQOSA-N 0 0 460.555 5.119 50 30 JKEARN COc1cc(-c2cc(C(=O)OCc3ccc(C#N)cc3)c3ccccc3n2)cc(OC)c1OC ZINC000003295656 554446231 /nfs/dbraw/zinc/44/62/31/554446231.db2.gz BYGNCFZBIMVPRN-UHFFFAOYSA-N 0 0 454.482 5.156 50 30 JKEARN COc1ccc(-c2oc(NC(=O)COC(=O)c3ccccc3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000003305340 554448109 /nfs/dbraw/zinc/44/81/09/554448109.db2.gz AHMOCGAYKBQVPI-UHFFFAOYSA-N 0 0 482.492 5.298 50 30 JKEARN Cc1ccc(C)c(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2ccccc2Cl)c1 ZINC000003344638 554455194 /nfs/dbraw/zinc/45/51/94/554455194.db2.gz DIONQUJTBXHDHO-UHFFFAOYSA-N 0 0 473.989 5.807 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 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LRXLIASYQGTLOH-XUIWWLCJSA-N 0 0 460.632 6.556 50 30 JKEARN Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C ZINC000005891009 554495275 /nfs/dbraw/zinc/49/52/75/554495275.db2.gz NIPPLOVLPVYPFT-NLRVBDNBSA-N 0 0 483.525 5.312 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000005921386 554496184 /nfs/dbraw/zinc/49/61/84/554496184.db2.gz GUXDWSTZCNJUBK-NRFANRHFSA-N 0 0 472.324 5.764 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CCC2 ZINC000005928448 554496519 /nfs/dbraw/zinc/49/65/19/554496519.db2.gz SYSWQISJUDEFCR-QFIPXVFZSA-N 0 0 470.635 6.168 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005928437 554496522 /nfs/dbraw/zinc/49/65/22/554496522.db2.gz RWOHTRLFXRDBOE-QFIPXVFZSA-N 0 0 481.687 6.060 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000005928795 554496541 /nfs/dbraw/zinc/49/65/41/554496541.db2.gz AIRJXPHFYPHROZ-XMMPIXPASA-N 0 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CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000006143655 554509152 /nfs/dbraw/zinc/50/91/52/554509152.db2.gz SZTIPVBSKMLUSP-OAHLLOKOSA-N 0 0 464.418 5.779 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)NC[C@@H]3CCCO3)c2C#N)cc1 ZINC000006147978 554511418 /nfs/dbraw/zinc/51/14/18/554511418.db2.gz DWXIAKUQWVMALR-NRFANRHFSA-N 0 0 494.016 5.337 50 30 JKEARN O=S(=O)(C/N=C(\NC(=S)Nc1ccccc1)c1ccccc1)c1ccc2ccccc2c1 ZINC000006156657 554513100 /nfs/dbraw/zinc/51/31/00/554513100.db2.gz BANVLVBEXQLPPY-UHFFFAOYSA-N 0 0 459.596 5.004 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)cc(C)c3)n2)cc1 ZINC000006193978 554518050 /nfs/dbraw/zinc/51/80/50/554518050.db2.gz YFQHYNFHVXVPEC-UHFFFAOYSA-N 0 0 479.605 6.644 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006196433 554518574 /nfs/dbraw/zinc/51/85/74/554518574.db2.gz DJPNSPMONXRETO-RUZDIDTESA-N 0 0 460.574 5.337 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(-c3ccccc3C)c2C)C1=O ZINC000006378645 554532603 /nfs/dbraw/zinc/53/26/03/554532603.db2.gz IHORVBHEJUADAW-JLPGSUDCSA-N 0 0 488.609 5.955 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccc(C)cc2)C1=O ZINC000006378682 554532820 /nfs/dbraw/zinc/53/28/20/554532820.db2.gz NSYBLKXVDAUXQK-UQQQWYQISA-N 0 0 485.605 6.426 50 30 JKEARN C#CCOc1ccc(C=C2SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000006388247 554532833 /nfs/dbraw/zinc/53/28/33/554532833.db2.gz VYTLZRLSRVQFEX-HAVVHWLPSA-N 0 0 493.581 5.040 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(C)c2)cc1OC ZINC000006442950 554537229 /nfs/dbraw/zinc/53/72/29/554537229.db2.gz MJZRDBHSMXKXPL-DFHRPNOPSA-N 0 0 489.612 5.573 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccccc2C)cc1OC ZINC000006444572 554539015 /nfs/dbraw/zinc/53/90/15/554539015.db2.gz VSQCTXDQCRFSQZ-PIKZIKFNSA-N 0 0 489.612 5.573 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000006457317 554541435 /nfs/dbraw/zinc/54/14/35/554541435.db2.gz CBDXXHGBHMYGCC-RUZDIDTESA-N 0 0 482.561 5.501 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1[S@@](=O)Cc1ccccc1 ZINC000006457323 554541654 /nfs/dbraw/zinc/54/16/54/554541654.db2.gz UZVVTLXRBVKNFD-SSEXGKCCSA-N 0 0 473.395 6.358 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1c1ccccc1 ZINC000006459058 554542151 /nfs/dbraw/zinc/54/21/51/554542151.db2.gz BNICTZSIJKLWQJ-NRFANRHFSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(O)C(=O)N1c1ccccc1 ZINC000006459051 554542200 /nfs/dbraw/zinc/54/22/00/554542200.db2.gz BNICTZSIJKLWQJ-OAQYLSRUSA-N 0 0 464.315 5.241 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 ZINC000006472062 554543330 /nfs/dbraw/zinc/54/33/30/554543330.db2.gz ORNZAWZWTUGHFL-WNMDNWPKSA-N 0 0 483.634 5.635 50 30 JKEARN CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000006472081 554543393 /nfs/dbraw/zinc/54/33/93/554543393.db2.gz IOXXDQJJDAJVAL-UHFFFAOYSA-N 0 0 480.645 7.055 50 30 JKEARN O=[N+]([O-])c1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1 ZINC000006473834 554543653 /nfs/dbraw/zinc/54/36/53/554543653.db2.gz OTWMRYFJXGZEMV-WPWMEQJKSA-N 0 0 492.499 5.973 50 30 JKEARN O=C(Oc1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1)c1ccco1 ZINC000006473839 554543688 /nfs/dbraw/zinc/54/36/88/554543688.db2.gz FUOPVUJVPIOAQW-MTDXEUNCSA-N 0 0 491.511 5.617 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1Cl ZINC000006906944 554561753 /nfs/dbraw/zinc/56/17/53/554561753.db2.gz LABMONFHZKHOTK-BRJLIKDPSA-N 0 0 458.370 6.637 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N)cc1 ZINC000008382592 554566082 /nfs/dbraw/zinc/56/60/82/554566082.db2.gz HFYQQYWCGXQBDF-UHFFFAOYSA-N 0 0 470.981 6.924 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000008383496 554566528 /nfs/dbraw/zinc/56/65/28/554566528.db2.gz RWWILOJBMLJPCW-HFJWLAOPSA-N 0 0 482.580 5.481 50 30 JKEARN CCCCCCCCOc1ccc(C#Cc2ncc(-c3ccc(CCCCC)c(F)c3F)cn2)cc1 ZINC000008383640 554566909 /nfs/dbraw/zinc/56/69/09/554566909.db2.gz ZYOWYUQAEUPNGW-UHFFFAOYSA-N 0 0 490.638 8.294 50 30 JKEARN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccccc1Cl ZINC000008383601 554566915 /nfs/dbraw/zinc/56/69/15/554566915.db2.gz CVEORLMGLKKMBN-FSJBWODESA-N 0 0 456.842 5.190 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000008383914 554567415 /nfs/dbraw/zinc/56/74/15/554567415.db2.gz FUIBZUNBGGTVCK-WINIVTDRSA-N 0 0 499.563 5.417 50 30 JKEARN CCO[C@]12CC(C)(C)C[C@](C)(CC3=C1/C(=N/NS(=O)(=O)c1ccccc1)CC(C)(C)C3)C2 ZINC000008385072 554568225 /nfs/dbraw/zinc/56/82/25/554568225.db2.gz VSDWFEUDRGJUOS-XWQCONFPSA-N 0 0 458.668 5.833 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000008385238 554568449 /nfs/dbraw/zinc/56/84/49/554568449.db2.gz LFTLBHJODOJHIJ-HHHXNRCGSA-N 0 0 459.634 6.332 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1c(C)cccc1C ZINC000008385265 554568480 /nfs/dbraw/zinc/56/84/80/554568480.db2.gz JORWZRLJRCGSHI-PLUZNQJPSA-N 0 0 495.954 6.122 50 30 JKEARN O=C(C1=C(O)/C(=N\c2ccc(Br)cn2)O[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008385427 554568728 /nfs/dbraw/zinc/56/87/28/554568728.db2.gz AEPMOLBNFYIQFB-XIPYDIPCSA-N 0 0 498.264 5.388 50 30 JKEARN O=C(Oc1ccc(C=NNc2cccc3cccnc32)cc1OC(=O)c1ccccc1)c1ccccc1 ZINC000008386040 554569201 /nfs/dbraw/zinc/56/92/01/554569201.db2.gz AQGDGXCNFAHCSL-UZWMFBFFSA-N 0 0 487.515 6.119 50 30 JKEARN O=C1NC(c2ccc(/N=C/c3ccccc3)cc2)(c2ccc(/N=C/c3ccccc3)cc2)c2ccccc21 ZINC000008386468 554569387 /nfs/dbraw/zinc/56/93/87/554569387.db2.gz KRYBBRVCBMGXNF-VJTPSNAYSA-N 0 0 491.594 7.223 50 30 JKEARN CCCCCCCCCCCCCCC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccc(N)cc2)N1 ZINC000008386507 554569449 /nfs/dbraw/zinc/56/94/49/554569449.db2.gz PSOCYYGLIJCLFV-DEOSSOPVSA-N 0 0 469.592 6.813 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccccc3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000008386691 554569652 /nfs/dbraw/zinc/56/96/52/554569652.db2.gz BMJNAAHPQORAQR-MWAVMZGNSA-N 0 0 477.616 5.829 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O ZINC000008395878 554570553 /nfs/dbraw/zinc/57/05/53/554570553.db2.gz VYXFSORANRCUQH-HKWRFOASSA-N 0 0 491.590 5.601 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C\c2cc(O)ccc2Br)C(=O)N1c1ccccc1C ZINC000008396125 554570688 /nfs/dbraw/zinc/57/06/88/554570688.db2.gz ICPAJAORVHVTMP-PZFZXBCHSA-N 0 0 479.399 6.580 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000008397053 554571946 /nfs/dbraw/zinc/57/19/46/554571946.db2.gz GSYTXBOVGHKWGM-AREMUKBSSA-N 0 0 475.585 5.360 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)Nc1c(C)c(CC)nc2ccccc21 ZINC000008397691 554572626 /nfs/dbraw/zinc/57/26/26/554572626.db2.gz ZNNYYYRTEDNFMM-UHFFFAOYSA-N 0 0 452.727 9.306 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(S[C@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398523 554573548 /nfs/dbraw/zinc/57/35/48/554573548.db2.gz XGEQALSXUGXQGY-OAQYLSRUSA-N 0 0 478.747 6.795 50 30 JKEARN CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC ZINC000008398608 554573566 /nfs/dbraw/zinc/57/35/66/554573566.db2.gz NKBKFTTXGBVKMY-UHFFFAOYSA-N 0 0 450.693 6.017 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398515 554573621 /nfs/dbraw/zinc/57/36/21/554573621.db2.gz ZBIMJYWEHQZVSP-FQEVSTJZSA-N 0 0 480.719 5.378 50 30 JKEARN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(C=[NH+][N-]c3ccccc3)cc2)cc1 ZINC000008399133 554574181 /nfs/dbraw/zinc/57/41/81/554574181.db2.gz BUXFVERAOILBGY-CLCCEFQUSA-N 0 0 480.999 7.150 50 30 JKEARN COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CSc1nc2ccccc2[nH]1 ZINC000008399112 554574219 /nfs/dbraw/zinc/57/42/19/554574219.db2.gz MVTNDQYHVUKHLO-VQHVLOKHSA-N 0 0 458.627 6.663 50 30 JKEARN CN(C)c1ccc(NC(=Nc2ccccc2)C(=Nc2ccccc2)Nc2ccc(N(C)C)cc2)cc1 ZINC000008399376 554574596 /nfs/dbraw/zinc/57/45/96/554574596.db2.gz PAVCPLJTVIFHKJ-UHFFFAOYSA-N 0 0 476.628 6.803 50 30 JKEARN COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)c(OC(=O)c4ccc(C)cc4)c3)S2)cc1 ZINC000008399523 554574738 /nfs/dbraw/zinc/57/47/38/554574738.db2.gz SZXIZLKIGVYECF-HAHDFKILSA-N 0 0 474.538 5.123 50 30 JKEARN COc1ccccc1NC(=O)COc1c(Br)cc(C=NNc2ccc(C)cc2)cc1OC ZINC000008399749 554575053 /nfs/dbraw/zinc/57/50/53/554575053.db2.gz ZIBLINXXQYNNNK-VULFUBBASA-N 0 0 498.377 5.238 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2cccc(Cl)c2)o1 ZINC000008399802 554575055 /nfs/dbraw/zinc/57/50/55/554575055.db2.gz PAKYONINSIOJHL-CSKARUKUSA-N 0 0 453.719 7.519 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1 ZINC000008400028 554575196 /nfs/dbraw/zinc/57/51/96/554575196.db2.gz LIHYSKAJVRXUJX-NGOKVRLYSA-N 0 0 495.579 5.099 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Br)c3)o2)S/C1=N\c1ccccc1 ZINC000008400361 554575465 /nfs/dbraw/zinc/57/54/65/554575465.db2.gz IBOYNAHOWKMFPE-HXEHVNBISA-N 0 0 487.806 6.986 50 30 JKEARN COc1ccc(/C=N/c2nc3ccccc3n2Cc2ccc(Cl)cc2)c2c(OC)cccc12 ZINC000008400415 554575482 /nfs/dbraw/zinc/57/54/82/554575482.db2.gz ZYBWDQSMMZJFFG-MUFRIFMGSA-N 0 0 455.945 6.659 50 30 JKEARN Cc1ccc([C@H]2C=C(c3ccccc3)OC(c3ccccc3)=C2/C=N/CCc2c[nH]c3ccccc23)cc1 ZINC000008400393 554575491 /nfs/dbraw/zinc/57/54/91/554575491.db2.gz JZSNQUQMOQBEIJ-HITNULBUSA-N 0 0 494.638 8.356 50 30 JKEARN CCOc1ccccc1/C=C1\S/C(=N\c2ccc(OC)cc2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000008400566 554575760 /nfs/dbraw/zinc/57/57/60/554575760.db2.gz ANRDFHZMGCEXKX-SXFDALKKSA-N 0 0 497.620 6.422 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC ZINC000008400618 554575788 /nfs/dbraw/zinc/57/57/88/554575788.db2.gz QGKFNGVIYWBIIQ-JUPUPRTNSA-N 0 0 458.967 5.164 50 30 JKEARN CC1(C)CC(=O)C(=CNc2cccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)c2)C(=O)C1 ZINC000008402509 554576500 /nfs/dbraw/zinc/57/65/00/554576500.db2.gz PICAJVDHMYMZQO-UHFFFAOYSA-N 0 0 481.552 5.445 50 30 JKEARN COc1ccc(Br)cc1/C=C1\S/C(=N\c2c(C)cccc2C)N(c2ccccc2)C1=O ZINC000008405752 554576710 /nfs/dbraw/zinc/57/67/10/554576710.db2.gz WGVCDKUDTPISNA-ZXQIJLNISA-N 0 0 493.426 6.883 50 30 JKEARN CCc1nnc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)s1 ZINC000008406079 554576729 /nfs/dbraw/zinc/57/67/29/554576729.db2.gz GPSTWXCWTMJTQV-UHFFFAOYSA-N 0 0 481.603 5.633 50 30 JKEARN CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000008405507 554576750 /nfs/dbraw/zinc/57/67/50/554576750.db2.gz YBVJAZVNGQMVBN-NRFANRHFSA-N 0 0 495.963 5.229 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cn(Cc4ccccc4C)c4ccccc34)C2=N)S1 ZINC000008408014 554577101 /nfs/dbraw/zinc/57/71/01/554577101.db2.gz OUQMCKVRDQWVTJ-DAVZBEIMSA-N 0 0 497.668 6.978 50 30 JKEARN Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc5ccccc54)cc3)S2)cc1 ZINC000008408121 554577354 /nfs/dbraw/zinc/57/73/54/554577354.db2.gz WYJVNNRPLLDDJK-YZSQISJMSA-N 0 0 450.563 6.619 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008413374 554577886 /nfs/dbraw/zinc/57/78/86/554577886.db2.gz FGOTVVMDZWEIOF-SANMLTNESA-N 0 0 472.633 5.479 50 30 JKEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008413424 554578131 /nfs/dbraw/zinc/57/81/31/554578131.db2.gz LHGLNBBBWJTEMC-NRFANRHFSA-N 0 0 484.369 5.226 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3c(F)cccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008414774 554578390 /nfs/dbraw/zinc/57/83/90/554578390.db2.gz NDNLTKHWSDMUGU-QHCPKHFHSA-N 0 0 482.527 5.225 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008415135 554578594 /nfs/dbraw/zinc/57/85/94/554578594.db2.gz NGJDKESZEKWEHB-QHCPKHFHSA-N 0 0 484.518 5.957 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008414898 554578606 /nfs/dbraw/zinc/57/86/06/554578606.db2.gz CIQFOLJJJDAKOJ-WINIVTDRSA-N 0 0 486.974 6.479 50 30 JKEARN COc1cc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000008415236 554578616 /nfs/dbraw/zinc/57/86/16/554578616.db2.gz QLRMLMWSUMKFSK-WTYVLRPYSA-N 0 0 498.554 5.540 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008415107 554578624 /nfs/dbraw/zinc/57/86/24/554578624.db2.gz RQNSVZZHFSLKDL-QFIPXVFZSA-N 0 0 488.937 6.602 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000008415481 554578777 /nfs/dbraw/zinc/57/87/77/554578777.db2.gz JFSMCVXNKWKQKR-FNZWTVRRSA-N 0 0 453.517 5.221 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008415447 554578792 /nfs/dbraw/zinc/57/87/92/554578792.db2.gz WXBYEKIDGNAOMG-IBVKSMDESA-N 0 0 453.517 5.221 50 30 JKEARN CC[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1nnc(C)s1 ZINC000008416604 554579008 /nfs/dbraw/zinc/57/90/08/554579008.db2.gz RHMXIBLBSHCRLS-QFIPXVFZSA-N 0 0 471.611 5.957 50 30 JKEARN CC[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1nnc(C)s1 ZINC000008416610 554579023 /nfs/dbraw/zinc/57/90/23/554579023.db2.gz RHMXIBLBSHCRLS-JOCHJYFZSA-N 0 0 471.611 5.957 50 30 JKEARN O=C(/C=C/c1ccc(NC(=O)c2ccc(Br)o2)cc1)c1ccc(Br)cc1 ZINC000008417738 554579164 /nfs/dbraw/zinc/57/91/64/554579164.db2.gz GDJRPTDGGDBPNO-XCVCLJGOSA-N 0 0 475.136 5.953 50 30 JKEARN CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c(N)c3cc2C1 ZINC000008416884 554579206 /nfs/dbraw/zinc/57/92/06/554579206.db2.gz XTONUAIYVAXHNC-ZBFHGGJFSA-N 0 0 492.714 6.730 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000008424345 554579460 /nfs/dbraw/zinc/57/94/60/554579460.db2.gz FMNVWDZFCCXVLE-INIZCTEOSA-N 0 0 483.849 5.444 50 30 JKEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl ZINC000008424634 554579664 /nfs/dbraw/zinc/57/96/64/554579664.db2.gz BQXUIRRMNMESNI-UHFFFAOYSA-N 0 0 463.047 5.358 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000008424683 554579762 /nfs/dbraw/zinc/57/97/62/554579762.db2.gz WLFSRGBJHRDROR-WHKVSDCVSA-N 0 0 473.617 7.170 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1 ZINC000008426376 554581333 /nfs/dbraw/zinc/58/13/33/554581333.db2.gz YSRUYOUESBGGCU-UHFFFAOYSA-N 0 0 470.683 5.793 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3C)n2)cc1 ZINC000008426520 554581606 /nfs/dbraw/zinc/58/16/06/554581606.db2.gz LOKQTVSTDULSJC-UHFFFAOYSA-N 0 0 463.606 6.943 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000008426775 554582023 /nfs/dbraw/zinc/58/20/23/554582023.db2.gz OYNKIOHSCFSAEM-GDHFJQHYSA-N 0 0 487.581 5.024 50 30 JKEARN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008427045 554582227 /nfs/dbraw/zinc/58/22/27/554582227.db2.gz LFYFQLZYWZLECY-LPYMAVHISA-N 0 0 467.394 5.048 50 30 JKEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccccc3)S2)c1 ZINC000008426792 554582257 /nfs/dbraw/zinc/58/22/57/554582257.db2.gz ZCWMTWYXNULFNU-HZVWYJMBSA-N 0 0 489.597 5.254 50 30 JKEARN COc1ccc(-c2c3c(nc(SCC(=O)C45CC6CC(CC(C6)C4)C5)c2C#N)CCC3)cc1 ZINC000008427328 554582514 /nfs/dbraw/zinc/58/25/14/554582514.db2.gz HPTSSSIDCWQZDG-UHFFFAOYSA-N 0 0 458.627 5.995 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1Br ZINC000008427329 554582521 /nfs/dbraw/zinc/58/25/21/554582521.db2.gz PIIQUNLUHQQGEO-DSITVLBTSA-N 0 0 480.365 5.733 50 30 JKEARN CCCCCCCCCCCCCCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccc(Cl)cc2)N1 ZINC000008427150 554582527 /nfs/dbraw/zinc/58/25/27/554582527.db2.gz KTCZZULIUIWVIC-XMMPIXPASA-N 0 0 489.022 7.884 50 30 JKEARN N#CC1(C#N)[C@@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]21 ZINC000008427339 554582720 /nfs/dbraw/zinc/58/27/20/554582720.db2.gz VIDLPUDZFFRYSQ-CCDWMCETSA-N 0 0 453.904 5.763 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2Br)[C@H](C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N21 ZINC000008427333 554582726 /nfs/dbraw/zinc/58/27/26/554582726.db2.gz UGEPNSVAQNRUSN-UBFVSLLYSA-N 0 0 480.365 5.733 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O ZINC000008430577 554583626 /nfs/dbraw/zinc/58/36/26/554583626.db2.gz NOTYDSSHAUZOLV-LFPIHBKWSA-N 0 0 466.990 6.485 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Cl)c1O ZINC000008430578 554583630 /nfs/dbraw/zinc/58/36/30/554583630.db2.gz NOTYDSSHAUZOLV-BSEYFRJRSA-N 0 0 466.990 6.485 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1OC ZINC000008430530 554583662 /nfs/dbraw/zinc/58/36/62/554583662.db2.gz JCYUUSSACXFAGP-WHLCRQNOSA-N 0 0 456.542 5.779 50 30 JKEARN CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000008431820 554585067 /nfs/dbraw/zinc/58/50/67/554585067.db2.gz SQYVYHOXYBDHRJ-SSEXGKCCSA-N 0 0 494.635 7.322 50 30 JKEARN COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1 ZINC000008432135 554585319 /nfs/dbraw/zinc/58/53/19/554585319.db2.gz GJKQXNOGLSMQDT-SSEXGKCCSA-N 0 0 496.607 6.090 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000008432440 554585678 /nfs/dbraw/zinc/58/56/78/554585678.db2.gz BLEIHOSZQDGZHM-ONOMSOESSA-N 0 0 455.577 6.651 50 30 JKEARN O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000008432433 554585723 /nfs/dbraw/zinc/58/57/23/554585723.db2.gz BRTVRXPAFKPDLP-NSYGIPOTSA-N 0 0 452.451 6.824 50 30 JKEARN CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3)n2)cc1 ZINC000008433423 554586948 /nfs/dbraw/zinc/58/69/48/554586948.db2.gz XSKMKLKFWBHLRI-UHFFFAOYSA-N 0 0 462.924 7.374 50 30 JKEARN O=S(=O)(/N=C(/S/C(=N/c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000008435172 554587200 /nfs/dbraw/zinc/58/72/00/554587200.db2.gz MUWHQJCPHSHYNA-NBHCHVEOSA-N 0 0 456.592 6.334 50 30 JKEARN CCCOc1ccc(C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)c2nc3ccccc3o2)cc1 ZINC000008437030 554588000 /nfs/dbraw/zinc/58/80/00/554588000.db2.gz XSRJNBZFULPTER-QNGOZBTKSA-N 0 0 473.525 6.066 50 30 JKEARN COc1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1OC ZINC000008437024 554588006 /nfs/dbraw/zinc/58/80/06/554588006.db2.gz SULCVVMRGJZAJY-PDGQHHTCSA-N 0 0 475.497 5.294 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000008437192 554588200 /nfs/dbraw/zinc/58/82/00/554588200.db2.gz AXOMEISNHXCJDZ-XMMPIXPASA-N 0 0 481.976 5.198 50 30 JKEARN COC(=O)c1ccc(Cl)c(-c2ccc(/C=C3\S/C(=N\c4ccc(OC)cc4)NC3=O)o2)c1 ZINC000008437485 554588415 /nfs/dbraw/zinc/58/84/15/554588415.db2.gz CDBJNXMFXVXYMF-NDENLUEZSA-N 0 0 468.918 5.287 50 30 JKEARN O=C1/C(=C/c2ccc(Br)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000008437454 554588416 /nfs/dbraw/zinc/58/84/16/554588416.db2.gz VDXGLLQMTJPFRO-ZZSQQICMSA-N 0 0 453.361 5.715 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2cccc(OC)c2)cc1 ZINC000008437725 554588623 /nfs/dbraw/zinc/58/86/23/554588623.db2.gz QFRKPZPSVYTXOR-RBTNQOKQSA-N 0 0 495.579 5.099 50 30 JKEARN C=CCOc1ccc(C=C2SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OC ZINC000008438416 554589424 /nfs/dbraw/zinc/58/94/24/554589424.db2.gz NVNFSFOGGCAEHV-JWGURIENSA-N 0 0 481.570 5.202 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3cccc(C)c3C)c2C)C1=O ZINC000008438441 554589567 /nfs/dbraw/zinc/58/95/67/554589567.db2.gz COLINHOOHHXWAG-XYGWBWBKSA-N 0 0 486.637 6.563 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccc(C)c(C)c3)c2C)C1=O ZINC000008438437 554589580 /nfs/dbraw/zinc/58/95/80/554589580.db2.gz FQUXFFRINKLGPR-XYGWBWBKSA-N 0 0 486.637 6.563 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccccc2OCc2ccc(C)cc2)C1=O ZINC000008438478 554589726 /nfs/dbraw/zinc/58/97/26/554589726.db2.gz XHCJMCLSVWPNEU-ITYLOYPMSA-N 0 0 499.632 6.680 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2C)cc1 ZINC000008438912 554589888 /nfs/dbraw/zinc/58/98/88/554589888.db2.gz GIFVZEMKDWOJTN-LXIZZWGISA-N 0 0 459.571 5.423 50 30 JKEARN COc1cc(OCc2ccccc2)ccc1C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 ZINC000008438839 554589942 /nfs/dbraw/zinc/58/99/42/554589942.db2.gz QEVLPBMXBCAMNQ-XMHGGMMESA-N 0 0 450.534 6.749 50 30 JKEARN Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 ZINC000008439121 554590460 /nfs/dbraw/zinc/59/04/60/554590460.db2.gz YHJZZJLHUDJTRF-NJNXFGOHSA-N 0 0 498.423 5.808 50 30 JKEARN COc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn32)c1OCc1ccc(Cl)cc1Cl ZINC000008439240 554590618 /nfs/dbraw/zinc/59/06/18/554590618.db2.gz ZNAGWQKPYYKETI-WKULSOCRSA-N 0 0 492.362 7.239 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000008440213 554591160 /nfs/dbraw/zinc/59/11/60/554591160.db2.gz ZHOKIOSSUWJDCX-OAQYLSRUSA-N 0 0 461.587 5.544 50 30 JKEARN CCc1ccccc1NC(=O)CSc1nc(-c2ccc(F)cc2)cc(-c2ccc(C)cc2)c1C#N ZINC000008441527 554591450 /nfs/dbraw/zinc/59/14/50/554591450.db2.gz QSZMTZUPGPKVQU-UHFFFAOYSA-N 0 0 481.596 7.028 50 30 JKEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000008441507 554591462 /nfs/dbraw/zinc/59/14/62/554591462.db2.gz GYAHSVUCCLNNNF-QFIPXVFZSA-N 0 0 496.788 5.924 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1 ZINC000008441528 554591501 /nfs/dbraw/zinc/59/15/01/554591501.db2.gz DBHDXLDCNKAVCO-UHFFFAOYSA-N 0 0 467.569 6.774 50 30 JKEARN O=C(CSc1nc2ccc(/N=C\c3ccc(-c4ccc(Cl)cc4)o3)cc2s1)N1CCOCC1 ZINC000008442632 554592288 /nfs/dbraw/zinc/59/22/88/554592288.db2.gz VZKSOSGWJPQJGK-WGARJPEWSA-N 0 0 498.029 5.911 50 30 JKEARN CCc1nnc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)s1 ZINC000008443091 554592681 /nfs/dbraw/zinc/59/26/81/554592681.db2.gz ZLEXZQVTCFFNLK-UHFFFAOYSA-N 0 0 498.058 6.147 50 30 JKEARN CC(C)(C)c1ccc(CSc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000008443114 554592684 /nfs/dbraw/zinc/59/26/84/554592684.db2.gz NWOMGPSVEAFUIX-UHFFFAOYSA-N 0 0 475.082 8.592 50 30 JKEARN C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2[C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)C1 ZINC000008442925 554592715 /nfs/dbraw/zinc/59/27/15/554592715.db2.gz VDIIHEHVGUOXGD-WWOZWPLTSA-N 0 0 495.623 7.294 50 30 JKEARN C=CCn1c2ccccc2c2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)nc21 ZINC000008443260 554592984 /nfs/dbraw/zinc/59/29/84/554592984.db2.gz HRAQAOHXKYTYNS-UHFFFAOYSA-N 0 0 451.555 5.623 50 30 JKEARN CCCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000008444080 554593401 /nfs/dbraw/zinc/59/34/01/554593401.db2.gz UYJPBMLURUAOAK-LJAQVGFWSA-N 0 0 480.608 6.932 50 30 JKEARN CCCOc1ccccc1[C@@H]1C2C(=O)C[C@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(C)=O ZINC000008444091 554593433 /nfs/dbraw/zinc/59/34/33/554593433.db2.gz RICWMZPGFQLAOW-JPZYQRIQSA-N 0 0 496.607 6.405 50 30 JKEARN CC[C@H](C)Oc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F ZINC000008444204 554593644 /nfs/dbraw/zinc/59/36/44/554593644.db2.gz WOGSGMWFWCHKJH-FYSMJZIKSA-N 0 0 486.534 6.569 50 30 JKEARN CC1=CC[C@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2C[C@@H]2CC=C(C)C2(C)C)C1(C)C ZINC000008444129 554593656 /nfs/dbraw/zinc/59/36/56/554593656.db2.gz KPUWTCIJZQUNEE-DQPGZTETSA-N 0 0 464.610 6.539 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008444466 554593958 /nfs/dbraw/zinc/59/39/58/554593958.db2.gz PIFXHPRARWRRND-OLILMLBXSA-N 0 0 499.567 6.669 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008444469 554593972 /nfs/dbraw/zinc/59/39/72/554593972.db2.gz PIFXHPRARWRRND-WRONEBCDSA-N 0 0 499.567 6.669 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1O[C@@H](C)CC ZINC000008444394 554594010 /nfs/dbraw/zinc/59/40/10/554594010.db2.gz MDYYBDCIRXDYDJ-JRPXNJEYSA-N 0 0 488.672 7.587 50 30 JKEARN Fc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C(Cl)=CC(C(F)(F)F)=CN23)cc1 ZINC000008445277 554594678 /nfs/dbraw/zinc/59/46/78/554594678.db2.gz DQIWQCXWBRGMCZ-UHFFFAOYSA-N 0 0 465.678 5.690 50 30 JKEARN COc1ccc(C(=O)CSc2nc(-c3cccs3)cc(-c3ccccc3OC)c2C#N)cc1 ZINC000008448453 554595651 /nfs/dbraw/zinc/59/56/51/554595651.db2.gz OCZZXRDYXPLPCH-UHFFFAOYSA-N 0 0 472.591 6.341 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@H](O)CSc1ccccc1 ZINC000008448613 554595832 /nfs/dbraw/zinc/59/58/32/554595832.db2.gz YFAFWRWIWNAKPO-JOCHJYFZSA-N 0 0 454.620 6.533 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCc3cccc(OC)c3)nc3c2C[C@H](C(C)(C)C)CC3)cc1 ZINC000008451013 554596847 /nfs/dbraw/zinc/59/68/47/554596847.db2.gz IUVTYUQRPVZDGP-OAQYLSRUSA-N 0 0 472.654 7.081 50 30 JKEARN C[C@@H](NC(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N)c1ccccc1 ZINC000008451006 554596872 /nfs/dbraw/zinc/59/68/72/554596872.db2.gz HBMPFJMDIACJHT-MRXNPFEDSA-N 0 0 461.637 6.380 50 30 JKEARN N#Cc1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc2c(c1-c1ccc(Cl)cc1)CCCC2 ZINC000008450994 554596879 /nfs/dbraw/zinc/59/68/79/554596879.db2.gz BHMGNRDOFJWZJK-UHFFFAOYSA-N 0 0 477.073 7.030 50 30 JKEARN C=CCSc1nc2ccc(NC(=O)c3sc4nc(-c5ccncc5)ccc4c3N)cc2s1 ZINC000008451036 554596894 /nfs/dbraw/zinc/59/68/94/554596894.db2.gz WXVPMRLIFHKTID-UHFFFAOYSA-N 0 0 475.624 6.081 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(C34CC5CC(CC(C5)C3)C4)ccc2C#N)cc1OC ZINC000008451004 554596912 /nfs/dbraw/zinc/59/69/12/554596912.db2.gz PUNIVERUYKMMNY-UHFFFAOYSA-N 0 0 463.603 5.169 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)c(Cl)c3)n2)cc1OC ZINC000008451065 554597009 /nfs/dbraw/zinc/59/70/09/554597009.db2.gz RZEGIPSIFRTUBU-UHFFFAOYSA-N 0 0 453.951 5.330 50 30 JKEARN COc1cccc(C(=O)CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)c1 ZINC000008451274 554597269 /nfs/dbraw/zinc/59/72/69/554597269.db2.gz KHAMTGDNAPACSB-UHFFFAOYSA-N 0 0 460.555 6.471 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(C(F)(F)F)nc1SCC(=O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000008455875 554600145 /nfs/dbraw/zinc/60/01/45/554600145.db2.gz UVYDKHOJDWYAFF-UHFFFAOYSA-N 0 0 486.518 7.185 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000008456256 554600249 /nfs/dbraw/zinc/60/02/49/554600249.db2.gz CSSQURDWQNAZTQ-AREMUKBSSA-N 0 0 456.973 6.797 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(Cl)cc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000008456361 554600459 /nfs/dbraw/zinc/60/04/59/554600459.db2.gz CHERWWXYDNBGTQ-WYMPLXKRSA-N 0 0 497.788 5.280 50 30 JKEARN CC(=C1C(=O)c2ccccc2C1=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1 ZINC000008456945 554600497 /nfs/dbraw/zinc/60/04/97/554600497.db2.gz MWZYTLSBXQUQDV-NDEPHWFRSA-N 0 0 489.575 6.051 50 30 JKEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1 ZINC000008587008 554601405 /nfs/dbraw/zinc/60/14/05/554601405.db2.gz GEFKKQQTZBEANY-QHCPKHFHSA-N 0 0 469.560 5.499 50 30 JKEARN COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(Br)cc2)cc1OC ZINC000008738139 554639807 /nfs/dbraw/zinc/63/98/07/554639807.db2.gz LCIXSYVMVRDHNE-XCVCLJGOSA-N 0 0 485.305 5.721 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccco3)sc2c1 ZINC000008738708 554640329 /nfs/dbraw/zinc/64/03/29/554640329.db2.gz UOMSWLZAIKYYLV-NRFANRHFSA-N 0 0 460.511 5.243 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000008739189 554640874 /nfs/dbraw/zinc/64/08/74/554640874.db2.gz GBWUZWPTYJHACR-RUZDIDTESA-N 0 0 473.525 5.021 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008741036 554643252 /nfs/dbraw/zinc/64/32/52/554643252.db2.gz BEDQLTAIPKMYKP-XMMPIXPASA-N 0 0 456.542 5.166 50 30 JKEARN N#Cc1c2c(c(CCc3ccccc3)nc1SCc1ccc(Cl)c(Cl)c1)CCCC2 ZINC000008741480 554644023 /nfs/dbraw/zinc/64/40/23/554644023.db2.gz TTWRTNYZFLDMIX-UHFFFAOYSA-N 0 0 453.438 7.216 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008742873 554645635 /nfs/dbraw/zinc/64/56/35/554645635.db2.gz RYLJTXLBBHCGLX-VWLOTQADSA-N 0 0 479.617 5.696 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)Nc3cccc(F)c3)n2)cc1 ZINC000008743313 554645980 /nfs/dbraw/zinc/64/59/80/554645980.db2.gz QDLWXYTZBPQLCA-UHFFFAOYSA-N 0 0 475.570 6.227 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000008743908 554646840 /nfs/dbraw/zinc/64/68/40/554646840.db2.gz CVZAUKPGAXXSEW-OAQYLSRUSA-N 0 0 460.580 6.012 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000008744150 554647185 /nfs/dbraw/zinc/64/71/85/554647185.db2.gz POIKRWZSGFGAGL-HSZRJFAPSA-N 0 0 470.550 5.650 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000008744233 554647457 /nfs/dbraw/zinc/64/74/57/554647457.db2.gz RMULGMYOLVKAIX-AREMUKBSSA-N 0 0 480.495 5.792 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(Br)cc2F)nnc1C1CCCCC1 ZINC000008750343 554652543 /nfs/dbraw/zinc/65/25/43/554652543.db2.gz GGVMAOYAWIIVRX-CYBMUJFWSA-N 0 0 467.408 5.533 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccccc2F)cc1 ZINC000008753362 554655083 /nfs/dbraw/zinc/65/50/83/554655083.db2.gz QHUNUSHHAVPZPI-DWXRJYCRSA-N 0 0 494.488 6.597 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1F ZINC000008753562 554655259 /nfs/dbraw/zinc/65/52/59/554655259.db2.gz KVWGTAFULATILC-MUUNZHRXSA-N 0 0 490.550 6.774 50 30 JKEARN Cc1c(-c2nc3c(C#N)c(-c4ccc5c(c4)OCO5)ccn3n2)onc1-c1ccccc1Cl ZINC000008762550 554662305 /nfs/dbraw/zinc/66/23/05/554662305.db2.gz YEYWSXRTIAAOAW-UHFFFAOYSA-N 0 0 455.861 5.281 50 30 JKEARN Cc1ccc(Sc2nc(-c3cccc(C(F)(F)F)c3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000008763271 554663304 /nfs/dbraw/zinc/66/33/04/554663304.db2.gz GGCDLLHCGYZEDF-UHFFFAOYSA-N 0 0 480.942 8.419 50 30 JKEARN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O ZINC000008775543 554673921 /nfs/dbraw/zinc/67/39/21/554673921.db2.gz UDGICNPANOZERC-SANMLTNESA-N 0 0 482.536 5.012 50 30 JKEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O ZINC000008775533 554673970 /nfs/dbraw/zinc/67/39/70/554673970.db2.gz UDGICNPANOZERC-AREMUKBSSA-N 0 0 482.536 5.012 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(O)c2)cc1 ZINC000008775588 554673994 /nfs/dbraw/zinc/67/39/94/554673994.db2.gz BYBZLOZHSPPSIE-AREMUKBSSA-N 0 0 482.536 5.093 50 30 JKEARN O=C(CC1(c2ccccc2)C2CC3CC(C2)CC1C3)N/C=N/OCc1ccc(Cl)cc1Cl ZINC000008781623 554678650 /nfs/dbraw/zinc/67/86/50/554678650.db2.gz YCUZAELVNGYAEU-UHFFFAOYSA-N 0 0 471.428 6.354 50 30 JKEARN N#C[C@@H](c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000008781654 554678658 /nfs/dbraw/zinc/67/86/58/554678658.db2.gz FPZFPHVRDUAKQW-KRWDZBQOSA-N 0 0 451.231 6.282 50 30 JKEARN Fc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)cc1 ZINC000008782030 554679131 /nfs/dbraw/zinc/67/91/31/554679131.db2.gz HKOIZFBHWVZPPJ-XDHLYUAUSA-N 0 0 466.742 7.650 50 30 JKEARN O=C(O/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008782021 554679157 /nfs/dbraw/zinc/67/91/57/554679157.db2.gz NNNJJLNQQUWACO-HXVCLDSUSA-N 0 0 499.748 6.376 50 30 JKEARN Cc1ccc(Nc2nc(N=NC(C)c3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008809550 554688438 /nfs/dbraw/zinc/68/84/38/554688438.db2.gz ARQXQJRDQMIMGF-FDAWAROLSA-N 0 0 468.521 5.720 50 30 JKEARN CCOC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N ZINC000008809562 554688458 /nfs/dbraw/zinc/68/84/58/554688458.db2.gz FYHXYLIIHYHGRP-UHFFFAOYSA-N 0 0 456.976 5.617 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)c1ccc(Br)cc1 ZINC000008809527 554688467 /nfs/dbraw/zinc/68/84/67/554688467.db2.gz VVASDPAWQWPOIW-UHFFFAOYSA-N 0 0 485.406 7.025 50 30 JKEARN N#Cc1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000008809558 554688514 /nfs/dbraw/zinc/68/85/14/554688514.db2.gz NTDIPBFVGIZDCF-UHFFFAOYSA-N 0 0 472.551 5.988 50 30 JKEARN CSC1=N/C(=N\c2cccc(C(F)(F)F)c2)C2(CCCCC2)N1c1cccc(Cl)c1 ZINC000008809622 554688694 /nfs/dbraw/zinc/68/86/94/554688694.db2.gz NULKBPCBRASDKM-DIBXZPPDSA-N 0 0 451.945 7.331 50 30 JKEARN N#Cc1c(SCC(=O)c2cccs2)nc(-c2cccs2)cc1-c1ccc(Cl)cc1 ZINC000008809578 554688702 /nfs/dbraw/zinc/68/87/02/554688702.db2.gz ZHTAEUNRDGMTHI-UHFFFAOYSA-N 0 0 453.013 7.039 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2cccc([N+](=O)[O-])c2)nc1SCC(=O)Nc1ccccc1 ZINC000008809608 554688735 /nfs/dbraw/zinc/68/87/35/554688735.db2.gz NDHVREGNOVIDPU-UHFFFAOYSA-N 0 0 466.522 5.926 50 30 JKEARN Cc1cc(-c2ccc(/C=C3\C(=O)S/C(=N\c4ccccc4)N3c3ccccc3)o2)ccc1[N+](=O)[O-] ZINC000008809731 554688883 /nfs/dbraw/zinc/68/88/83/554688883.db2.gz VZOHVEJMYTZTJT-BDOZFWBASA-N 0 0 481.533 6.972 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008816752 554698718 /nfs/dbraw/zinc/69/87/18/554698718.db2.gz IDZFUROLCMFANG-NRFANRHFSA-N 0 0 460.511 5.298 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000008816809 554698947 /nfs/dbraw/zinc/69/89/47/554698947.db2.gz QGYZYLKERGBNFH-NRFANRHFSA-N 0 0 490.537 5.306 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)o1 ZINC000008816850 554699058 /nfs/dbraw/zinc/69/90/58/554699058.db2.gz DWKVHFBKISEDDQ-DEOSSOPVSA-N 0 0 486.593 6.721 50 30 JKEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008816893 554699072 /nfs/dbraw/zinc/69/90/72/554699072.db2.gz SDBRMROCHBVHGM-HHHXNRCGSA-N 0 0 499.567 6.654 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008816967 554699222 /nfs/dbraw/zinc/69/92/22/554699222.db2.gz SJEDPLPMCVXCPT-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN C=CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC ZINC000008816995 554699271 /nfs/dbraw/zinc/69/92/71/554699271.db2.gz IWKZFLZELHBTNM-UFHPHHKVSA-N 0 0 490.987 6.554 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000008816968 554699322 /nfs/dbraw/zinc/69/93/22/554699322.db2.gz JQTMDMNTNVHZEN-QHCPKHFHSA-N 0 0 462.933 5.650 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000008817099 554699609 /nfs/dbraw/zinc/69/96/09/554699609.db2.gz AAQBRWRYVGGKHX-QFIPXVFZSA-N 0 0 490.512 5.236 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008817078 554699622 /nfs/dbraw/zinc/69/96/22/554699622.db2.gz IIKHXSNVVTYXTO-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000008817266 554699810 /nfs/dbraw/zinc/69/98/10/554699810.db2.gz GYICGKXSDLFWAN-XMMPIXPASA-N 0 0 456.542 5.166 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000008817394 554700154 /nfs/dbraw/zinc/70/01/54/554700154.db2.gz HWFXCKCZXVTATB-HKBQPEDESA-N 0 0 459.589 7.728 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000008817428 554700436 /nfs/dbraw/zinc/70/04/36/554700436.db2.gz CCTSECXVPYHOKH-HXUWFJFHSA-N 0 0 482.424 6.411 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000008817700 554700838 /nfs/dbraw/zinc/70/08/38/554700838.db2.gz IXRRGUVMAQIMRC-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccc(F)cc2)cc1 ZINC000008817867 554700845 /nfs/dbraw/zinc/70/08/45/554700845.db2.gz GXQVCJBTVJLSEY-UKILVPOCSA-N 0 0 479.349 6.395 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008818176 554701711 /nfs/dbraw/zinc/70/17/11/554701711.db2.gz PUFFZWAPUPJHNH-JOCHJYFZSA-N 0 0 456.523 5.396 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008818405 554702234 /nfs/dbraw/zinc/70/22/34/554702234.db2.gz HKZNNBUAIMSYCL-AREMUKBSSA-N 0 0 470.569 5.771 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1 ZINC000008818454 554702326 /nfs/dbraw/zinc/70/23/26/554702326.db2.gz WQEZVXSUPBFKLO-CCVNUDIWSA-N 0 0 454.921 5.263 50 30 JKEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000008818448 554702338 /nfs/dbraw/zinc/70/23/38/554702338.db2.gz RWIMWCQIAZOAPW-XODNFHPESA-N 0 0 458.884 5.094 50 30 JKEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000008818451 554702369 /nfs/dbraw/zinc/70/23/69/554702369.db2.gz NMISTYJUPSKBEZ-XODNFHPESA-N 0 0 481.387 5.418 50 30 JKEARN COc1cc(-c2nnc(CSc3cc(C)c(C#N)c4nc5ccccc5n43)o2)cc(OC)c1OC ZINC000008825530 554713937 /nfs/dbraw/zinc/71/39/37/554713937.db2.gz NAYCTWIUJGFWPQ-UHFFFAOYSA-N 0 0 487.541 5.036 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1ccccc1OC ZINC000008825827 554714580 /nfs/dbraw/zinc/71/45/80/554714580.db2.gz FQOPZNHMFIHLQR-UHFFFAOYSA-N 0 0 488.638 6.022 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008827772 554717844 /nfs/dbraw/zinc/71/78/44/554717844.db2.gz SEJDLNDCJFHSQE-QHCPKHFHSA-N 0 0 456.498 5.810 50 30 JKEARN Cc1ccc(-n2c(C)nc3c(c4nc5ccccc5nc4n3/N=C/c3cccc(C)c3)c2=O)cc1 ZINC000008836079 554735938 /nfs/dbraw/zinc/73/59/38/554735938.db2.gz WPVWCRRBDDFSPR-MUFRIFMGSA-N 0 0 458.525 5.091 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000008836687 554736839 /nfs/dbraw/zinc/73/68/39/554736839.db2.gz RWJOXEIBHHVSBE-QHCPKHFHSA-N 0 0 486.549 5.487 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008837798 554739098 /nfs/dbraw/zinc/73/90/98/554739098.db2.gz ZKMXTFLHQJSTGE-VWLOTQADSA-N 0 0 456.542 5.777 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC ZINC000008837983 554739414 /nfs/dbraw/zinc/73/94/14/554739414.db2.gz DDMABNGZDFELKT-JOCHJYFZSA-N 0 0 490.512 5.236 50 30 JKEARN O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1cn(Cc2cccc3ccccc32)c2ccccc12 ZINC000008843328 554740597 /nfs/dbraw/zinc/74/05/97/554740597.db2.gz UYHDPTUTPWKSAO-JVWAILMASA-N 0 0 477.564 6.874 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000008846502 554745190 /nfs/dbraw/zinc/74/51/90/554745190.db2.gz JGDQKEOCPPUWRT-SANMLTNESA-N 0 0 473.544 6.568 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1cccs1 ZINC000008846656 554745561 /nfs/dbraw/zinc/74/55/61/554745561.db2.gz CJNDZWYVXKAJGG-XRHLQHRESA-N 0 0 460.599 6.822 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1c(C)nn(-c2ccccc2)c1Cl ZINC000008846720 554745719 /nfs/dbraw/zinc/74/57/19/554745719.db2.gz MIOHDORLIAOWSR-ODMCQALKSA-N 0 0 476.964 5.065 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC3=NC(C)(C)Cc4ccccc43)c2C#N)cc1 ZINC000008846811 554745733 /nfs/dbraw/zinc/74/57/33/554745733.db2.gz AETMAMHUYNEGCH-UHFFFAOYSA-N 0 0 489.644 7.212 50 30 JKEARN Cc1nc(-c2ccc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)cc2)cs1 ZINC000008848089 554746161 /nfs/dbraw/zinc/74/61/61/554746161.db2.gz ZAZPACIRGLMPAB-UHFFFAOYSA-N 0 0 484.606 5.973 50 30 JKEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)o1 ZINC000008854546 554750009 /nfs/dbraw/zinc/75/00/09/554750009.db2.gz UEDMJSZYTCUDEN-OAHLVZFQSA-N 0 0 477.292 5.885 50 30 JKEARN O=C(NCc1ccccc1)c1c(/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 ZINC000008854581 554750010 /nfs/dbraw/zinc/75/00/10/554750010.db2.gz XUZLTRQDLMKBFM-RHANQZHGSA-N 0 0 485.565 6.476 50 30 JKEARN Cc1ccc2occ([C@H]3C(C(=O)OC4CCCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000008854806 554750257 /nfs/dbraw/zinc/75/02/57/554750257.db2.gz NKSCXPSHPDHKLF-VWLOTQADSA-N 0 0 475.585 5.581 50 30 JKEARN Brc1ccc(/C=N/c2ccc(C3c4ccccc4Sc4ccccc43)cc2)cc1 ZINC000008854726 554750328 /nfs/dbraw/zinc/75/03/28/554750328.db2.gz CNZISEOXJABBOQ-OGLMXYFKSA-N 0 0 456.408 7.845 50 30 JKEARN Cc1ccc2occ([C@H]3C(C(=O)OC(C)C)=C(C)NC4=C3C(=O)C[C@@H](c3cccs3)C4)c(=O)c2c1 ZINC000008856120 554752063 /nfs/dbraw/zinc/75/20/63/554752063.db2.gz JBPQQTUFYUHJOS-GKVSMKOHSA-N 0 0 489.593 5.476 50 30 JKEARN N#Cc1c(SCCC(=O)c2ccc(F)cc2)nc(-c2cccs2)cc1-c1ccc(F)cc1 ZINC000008856959 554753249 /nfs/dbraw/zinc/75/32/49/554753249.db2.gz XAUBHGUWORUOHF-UHFFFAOYSA-N 0 0 462.546 6.992 50 30 JKEARN O=C(C/C=N/OCc1ccc(Cl)cc1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000008857182 554753612 /nfs/dbraw/zinc/75/36/12/554753612.db2.gz FNOYQWSVUNLOTN-LUOAPIJWSA-N 0 0 462.760 7.001 50 30 JKEARN N#Cc1c(SCc2c(F)cccc2Cl)nc(-c2cccc(C(F)(F)F)c2)c2c1CCCC2 ZINC000008857421 554753813 /nfs/dbraw/zinc/75/38/13/554753813.db2.gz HZJWFRQPESZEDV-UHFFFAOYSA-N 0 0 476.926 7.603 50 30 JKEARN N#Cc1c(SCc2cccc(Br)c2)nc(-c2cccs2)cc1-c1ccc(F)cc1 ZINC000008857534 554754003 /nfs/dbraw/zinc/75/40/03/554754003.db2.gz AEIXHVGNGXGXAM-UHFFFAOYSA-N 0 0 481.415 7.543 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1C1CCCCC1 ZINC000008861748 554759162 /nfs/dbraw/zinc/75/91/62/554759162.db2.gz IWSDCILRQKCIPW-UHFFFAOYSA-N 0 0 459.830 6.203 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccc(C)cc3C)S/C2=N\c2ccccc2)cc1 ZINC000008867198 554760849 /nfs/dbraw/zinc/76/08/49/554760849.db2.gz FTQQCWVXQBJWIG-FRDMNLSBSA-N 0 0 487.625 5.515 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc3ccccc32)nc1-c1ccccc1)c1ccc(F)cc1 ZINC000008867495 554761305 /nfs/dbraw/zinc/76/13/05/554761305.db2.gz ADZWVCOBPZKYFE-STBIYBPSSA-N 0 0 466.541 6.801 50 30 JKEARN N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000008871145 554766119 /nfs/dbraw/zinc/76/61/19/554766119.db2.gz VNGZRLOISOGXRV-DEOSSOPVSA-N 0 0 468.601 5.572 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@H]2CC(=O)N(c3ccc(C)cc3)C2)c(OC)c1 ZINC000008871464 554767220 /nfs/dbraw/zinc/76/72/20/554767220.db2.gz NPFHZBOZSMGLTN-QHCPKHFHSA-N 0 0 481.596 5.681 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)c(OC)c1 ZINC000008871463 554767242 /nfs/dbraw/zinc/76/72/42/554767242.db2.gz NPFHZBOZSMGLTN-HSZRJFAPSA-N 0 0 481.596 5.681 50 30 JKEARN Clc1cccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)c1 ZINC000008872019 554768102 /nfs/dbraw/zinc/76/81/02/554768102.db2.gz LWHVDNTYLIRYIH-YZSQISJMSA-N 0 0 465.989 5.212 50 30 JKEARN COc1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1Cl ZINC000008872018 554768116 /nfs/dbraw/zinc/76/81/16/554768116.db2.gz UBMYNKIZACAJIK-WPWMEQJKSA-N 0 0 496.015 5.220 50 30 JKEARN CC(N=Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1)c1ccc(Cl)cc1Cl ZINC000008872000 554768124 /nfs/dbraw/zinc/76/81/24/554768124.db2.gz WFVGGMIIZJWOMV-STBIYBPSSA-N 0 0 476.456 5.775 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cc(C)ccc3C(C)C)cc2)SC1=S ZINC000008872403 554768798 /nfs/dbraw/zinc/76/87/98/554768798.db2.gz XYZNRGPEPISGKY-KQWNVCNZSA-N 0 0 453.629 5.963 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1 ZINC000008872410 554768829 /nfs/dbraw/zinc/76/88/29/554768829.db2.gz QXIHLAYTPNWELS-PLRJNAJWSA-N 0 0 473.619 6.279 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc1 ZINC000008872419 554768836 /nfs/dbraw/zinc/76/88/36/554768836.db2.gz WWININZSHVJXLN-XHPQRKPJSA-N 0 0 487.646 6.274 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3cccc(O)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872833 554769566 /nfs/dbraw/zinc/76/95/66/554769566.db2.gz AVOFJRNWGIRYAQ-AFUMVMLFSA-N 0 0 470.493 5.035 50 30 JKEARN Cc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)cc1 ZINC000008872892 554769696 /nfs/dbraw/zinc/76/96/96/554769696.db2.gz TUTYLJJVMCCTFV-CVKSISIWSA-N 0 0 468.521 5.638 50 30 JKEARN CN(C)c1nc(=NN=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)nc(Nc2ccc(F)cc2)[nH]1 ZINC000008872971 554769707 /nfs/dbraw/zinc/76/97/07/554769707.db2.gz CUTQLPMPZJFHTO-ROTLSHHCSA-N 0 0 496.890 5.088 50 30 JKEARN CN(C)c1nc(=NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc(Nc2ccc(F)cc2)[nH]1 ZINC000008872972 554769754 /nfs/dbraw/zinc/76/97/54/554769754.db2.gz VEYOZFOFQHOCLG-ROTLSHHCSA-N 0 0 496.890 5.088 50 30 JKEARN Clc1ccc(CSc2nc3ccccc3cc2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000008873129 554770036 /nfs/dbraw/zinc/77/00/36/554770036.db2.gz WHFNMKYOXNVLID-XODNFHPESA-N 0 0 487.839 8.038 50 30 JKEARN C/C(=N\OCc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Oc1ccc(C(C)(C)C)cc1 ZINC000008873570 554770454 /nfs/dbraw/zinc/77/04/54/554770454.db2.gz YTZBZPICCCUULD-WCMJOSRZSA-N 0 0 476.926 7.784 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3ccc4c(c3)OCO4)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000008876271 554771503 /nfs/dbraw/zinc/77/15/03/554771503.db2.gz AUKDOVSWGRJZLV-IBGZPJMESA-N 0 0 459.542 5.072 50 30 biogenic JKEARN COC(=O)c1ccc([C@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008876239 554771507 /nfs/dbraw/zinc/77/15/07/554771507.db2.gz YTTREEFUVOIAFT-OAQYLSRUSA-N 0 0 473.569 5.130 50 30 biogenic JKEARN C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000008882807 554777566 /nfs/dbraw/zinc/77/75/66/554777566.db2.gz WRMKKXCVCNOISZ-UHFFFAOYSA-N 0 0 472.595 5.962 50 30 JKEARN CCOC(=O)COc1c(/C=N\c2cccc(C(F)(F)F)c2)cc(Br)cc1OC ZINC000008887785 554779338 /nfs/dbraw/zinc/77/93/38/554779338.db2.gz MYDOMSDPECJYRG-VROXFSQNSA-N 0 0 460.246 5.169 50 30 JKEARN CN(/N=C/Cc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ncc(C(F)(F)F)cc1Cl ZINC000008888143 554779449 /nfs/dbraw/zinc/77/94/49/554779449.db2.gz JVNJHTCQDZDAFP-GESPGMLMSA-N 0 0 457.839 5.194 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1Cl)c1ccc(Br)cc1 ZINC000008892301 554780657 /nfs/dbraw/zinc/78/06/57/554780657.db2.gz TZGSXODMLYIMJI-QFIPXVFZSA-N 0 0 496.788 5.924 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1Cl ZINC000008893511 554782180 /nfs/dbraw/zinc/78/21/80/554782180.db2.gz UTPKHRYQUPMPCE-LJQANCHMSA-N 0 0 454.935 5.205 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000008894405 554783699 /nfs/dbraw/zinc/78/36/99/554783699.db2.gz DGPMYNPTAUSBNN-QHCPKHFHSA-N 0 0 488.996 6.603 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000008894455 554783712 /nfs/dbraw/zinc/78/37/12/554783712.db2.gz UXGDOXGKQWVVPC-XMMPIXPASA-N 0 0 468.578 6.258 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000008894537 554783799 /nfs/dbraw/zinc/78/37/99/554783799.db2.gz WLUVOYWXEJNLBM-QHCPKHFHSA-N 0 0 454.551 5.950 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000008894415 554783819 /nfs/dbraw/zinc/78/38/19/554783819.db2.gz GAZBRZRTAWMVIP-QHCPKHFHSA-N 0 0 499.548 5.858 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894609 554783920 /nfs/dbraw/zinc/78/39/20/554783920.db2.gz ACTIUFIHJKSJOL-QHCPKHFHSA-N 0 0 488.634 6.827 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000008896825 554786846 /nfs/dbraw/zinc/78/68/46/554786846.db2.gz BGSABDZEUJPFAA-HSZRJFAPSA-N 0 0 488.540 5.789 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000008896851 554787016 /nfs/dbraw/zinc/78/70/16/554787016.db2.gz RRFUJBRJNQESAM-QHCPKHFHSA-N 0 0 472.541 6.089 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000008896832 554787082 /nfs/dbraw/zinc/78/70/82/554787082.db2.gz BGSABDZEUJPFAA-QHCPKHFHSA-N 0 0 488.540 5.789 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000008899855 554791123 /nfs/dbraw/zinc/79/11/23/554791123.db2.gz PEHLDOBYSJZBGH-NRFANRHFSA-N 0 0 460.486 5.227 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)cc1C ZINC000008900197 554792168 /nfs/dbraw/zinc/79/21/68/554792168.db2.gz GJTKOBSJEJQQBT-ONUIUJJFSA-N 0 0 490.588 5.183 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 ZINC000008903258 554797233 /nfs/dbraw/zinc/79/72/33/554797233.db2.gz ZQOSDEKWLIFMKX-QFIPXVFZSA-N 0 0 491.341 5.192 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000008903726 554797726 /nfs/dbraw/zinc/79/77/26/554797726.db2.gz UBYKCJOAHRKFEC-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C ZINC000008904735 554799088 /nfs/dbraw/zinc/79/90/88/554799088.db2.gz ORXOIORNLABQLQ-VWLOTQADSA-N 0 0 474.532 5.342 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008905092 554799308 /nfs/dbraw/zinc/79/93/08/554799308.db2.gz OGBKODDIZYRTFQ-IBGZPJMESA-N 0 0 454.935 5.205 50 30 JKEARN COc1ccc(NC(=O)Cn2c3cnccc3nc2SCc2cccc(C)c2)c(OC)c1OC ZINC000008913002 554804017 /nfs/dbraw/zinc/80/40/17/554804017.db2.gz HOHXDDFGJUAAAK-UHFFFAOYSA-N 0 0 478.574 5.346 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008915022 554808129 /nfs/dbraw/zinc/80/81/29/554808129.db2.gz VTJBZPNUHNWOON-RUZDIDTESA-N 0 0 482.605 6.765 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc1OC ZINC000008915234 554808726 /nfs/dbraw/zinc/80/87/26/554808726.db2.gz XSDOVFMZNCMDRJ-XMMPIXPASA-N 0 0 457.482 5.013 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(Cl)cc1/C=C1\SC(=S)N(CC)C1=O ZINC000008915860 554809989 /nfs/dbraw/zinc/80/99/89/554809989.db2.gz QPIZUOKYQFVSBY-QNGOZBTKSA-N 0 0 460.020 5.747 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000008916490 554810661 /nfs/dbraw/zinc/81/06/61/554810661.db2.gz SUJHQGFWYVAJHG-MHZLTWQESA-N 0 0 491.584 5.074 50 30 JKEARN COCc1cc(C)nc(N=NCc2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)c1C#N ZINC000008916906 554811371 /nfs/dbraw/zinc/81/13/71/554811371.db2.gz BWCXYVJZOPGLBM-IPBVOBEMSA-N 0 0 473.335 5.879 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@@H](c1ccc(Cl)cc1Cl)N2 ZINC000008916898 554811390 /nfs/dbraw/zinc/81/13/90/554811390.db2.gz JKZGECCCUVFLMD-RUZDIDTESA-N 0 0 463.364 6.810 50 30 JKEARN C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)n1 ZINC000008917360 554812448 /nfs/dbraw/zinc/81/24/48/554812448.db2.gz CVUBFLBDMYFIHG-UHFFFAOYSA-N 0 0 452.992 6.246 50 30 JKEARN C[C@H]1CCCC(=O)CCC/C=C/c2cc(OCc3ccccc3)cc(OC[C@H]3CO3)c2C(=O)O1 ZINC000008917749 554813307 /nfs/dbraw/zinc/81/33/07/554813307.db2.gz PVJPFBIJFVWXIP-ZGOGJMDESA-N 0 0 464.558 5.525 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 ZINC000008921868 554818889 /nfs/dbraw/zinc/81/88/89/554818889.db2.gz CWKGLTMQAPCFIT-AFJIDDCJSA-N 0 0 499.567 6.669 50 30 JKEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 ZINC000008922820 554819788 /nfs/dbraw/zinc/81/97/88/554819788.db2.gz XMFJFNWHZGBXLV-ZQDAFOGCSA-N 0 0 452.337 5.400 50 30 JKEARN O=C(O/N=C/[C@H](/C=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008925753 554821850 /nfs/dbraw/zinc/82/18/50/554821850.db2.gz PTGZQSMNJOQYJN-NZCGHHJRSA-N 0 0 474.365 5.692 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(c3ccccc3)C1=O)S2 ZINC000008927150 554824480 /nfs/dbraw/zinc/82/44/80/554824480.db2.gz VAMSGHROZOPLIR-SLJQUXCSSA-N 0 0 459.596 6.182 50 30 JKEARN Cc1ccc2occ([C@H]3C(C(=O)OC4CCCCCC4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000008926948 554824487 /nfs/dbraw/zinc/82/44/87/554824487.db2.gz MYFSFYVVTAKBFA-VWLOTQADSA-N 0 0 461.558 5.335 50 30 JKEARN COC(=O)C1=C(C(=O)OC)SC(=C2c3ccccc3NC(C)(C)/C2=N\c2ccc(OC)cc2)S1 ZINC000008934281 554828823 /nfs/dbraw/zinc/82/88/23/554828823.db2.gz VTCYOKGNLMCSRR-QLYXXIJNSA-N 0 0 496.610 5.378 50 30 JKEARN Cc1ccc(/C(=N\Cc2ccccc2)NC(=S)NN(c2ccccc2)c2ccccc2)cc1 ZINC000008934280 554828831 /nfs/dbraw/zinc/82/88/31/554828831.db2.gz QSSDDUYDZOQBQX-UHFFFAOYSA-N 0 0 450.611 6.159 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000008934742 554829371 /nfs/dbraw/zinc/82/93/71/554829371.db2.gz WREJNYZWQXGMQW-JOCHJYFZSA-N 0 0 485.521 5.550 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccc(Cl)cc3Cl)nc(N3CCOCC3)n2)cc1Cl ZINC000008935057 554829897 /nfs/dbraw/zinc/82/98/97/554829897.db2.gz INDUAWIQKNQDND-BRJLIKDPSA-N 0 0 492.798 5.166 50 30 JKEARN O=C1C=CC(=[NH+][N-]c2cccc(Cl)c2)C=C1C=Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 ZINC000008935127 554829903 /nfs/dbraw/zinc/82/99/03/554829903.db2.gz DNTSHCADBDGBBB-STHZSOENSA-N 0 0 487.346 8.673 50 30 JKEARN Cc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000008951406 554834236 /nfs/dbraw/zinc/83/42/36/554834236.db2.gz HTVVOSVFRGMNQE-HPMPDSITSA-N 0 0 483.446 5.997 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951309 554834257 /nfs/dbraw/zinc/83/42/57/554834257.db2.gz WJRJISVJZNKPPE-CNPYVQQSSA-N 0 0 452.964 5.175 50 30 JKEARN CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000008951418 554834477 /nfs/dbraw/zinc/83/44/77/554834477.db2.gz LVONZUFUKPRUTF-QQZPLFJDSA-N 0 0 481.068 5.758 50 30 JKEARN N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000008951490 554834483 /nfs/dbraw/zinc/83/44/83/554834483.db2.gz ZHOQFVJYQMSBAK-UHFFFAOYSA-N 0 0 495.551 7.098 50 30 JKEARN C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)CCCCC4)c1ccc(Br)cc1 ZINC000008952130 554835479 /nfs/dbraw/zinc/83/54/79/554835479.db2.gz BQMGKWLMCQDWQH-LGJNPRDNSA-N 0 0 470.396 5.311 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000008952121 554835548 /nfs/dbraw/zinc/83/55/48/554835548.db2.gz PNDHMMQVMNVWPV-XOFOKKJTSA-N 0 0 484.765 7.568 50 30 biogenic JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC(C)C)[C@H]3c3cccnc3)C2)cc1 ZINC000008964786 554838720 /nfs/dbraw/zinc/83/87/20/554838720.db2.gz UMIGXZBJCSTTLB-RCRUUEGKSA-N 0 0 481.596 6.037 50 30 biogenic JKEARN N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(c1-c1cccs1)CCCC2 ZINC000008965440 554839859 /nfs/dbraw/zinc/83/98/59/554839859.db2.gz PFYUFTSZDBXPCS-UHFFFAOYSA-N 0 0 473.545 6.310 50 30 JKEARN N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000008965441 554839968 /nfs/dbraw/zinc/83/99/68/554839968.db2.gz MODLNRVKBLUVAX-UHFFFAOYSA-N 0 0 482.624 7.304 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000008968720 554842962 /nfs/dbraw/zinc/84/29/62/554842962.db2.gz KJPJDPGDOUVKQM-ONOMSOESSA-N 0 0 454.545 6.445 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000008968716 554843054 /nfs/dbraw/zinc/84/30/54/554843054.db2.gz KJPJDPGDOUVKQM-PBBNMVCDSA-N 0 0 454.545 6.445 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000008972017 554844317 /nfs/dbraw/zinc/84/43/17/554844317.db2.gz CKWZSLLEWVTVIS-HHHXNRCGSA-N 0 0 466.537 5.872 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc2c(c1)OCO2 ZINC000008972015 554844355 /nfs/dbraw/zinc/84/43/55/554844355.db2.gz CKWZSLLEWVTVIS-MHZLTWQESA-N 0 0 466.537 5.872 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008973636 554844909 /nfs/dbraw/zinc/84/49/09/554844909.db2.gz ZTBLALUYCGOVLS-JOCHJYFZSA-N 0 0 458.514 5.835 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000008973712 554844920 /nfs/dbraw/zinc/84/49/20/554844920.db2.gz HDPRXBMBSQFTGR-QHCPKHFHSA-N 0 0 486.568 6.516 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973639 554844946 /nfs/dbraw/zinc/84/49/46/554844946.db2.gz OZKQYIPJQWNWJZ-DEOSSOPVSA-N 0 0 486.568 6.650 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008973920 554845255 /nfs/dbraw/zinc/84/52/55/554845255.db2.gz HMIBVTPOBBEZOG-RUZDIDTESA-N 0 0 498.604 6.485 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008973978 554845328 /nfs/dbraw/zinc/84/53/28/554845328.db2.gz VZEIVQZJIMKBAC-HSZRJFAPSA-N 0 0 488.996 6.658 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000008973910 554845336 /nfs/dbraw/zinc/84/53/36/554845336.db2.gz UBMRRNGGSJKULJ-VWLOTQADSA-N 0 0 496.632 6.994 50 30 JKEARN CN(C)c1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008974723 554846059 /nfs/dbraw/zinc/84/60/59/554846059.db2.gz NQJHNUMHYFRSMZ-NDEPHWFRSA-N 0 0 465.597 6.206 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(N(CC)CC)cc1 ZINC000008974501 554846114 /nfs/dbraw/zinc/84/61/14/554846114.db2.gz BQSXGDPSOUSNLX-URAOTHONSA-N 0 0 483.612 6.436 50 30 JKEARN N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000008980309 554846578 /nfs/dbraw/zinc/84/65/78/554846578.db2.gz WUJZXNGPNXNIRK-JOCHJYFZSA-N 0 0 490.007 5.093 50 30 JKEARN Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)OC3CCCCC3)CC2)c1C ZINC000008980307 554846589 /nfs/dbraw/zinc/84/65/89/554846589.db2.gz XMUBVLUNICWCBP-HSZRJFAPSA-N 0 0 483.616 5.056 50 30 JKEARN Cc1cccc(N2CCN(c3nc4ccccc4nc3[C@H](C#N)C(=O)OC3CCCCC3)CC2)c1C ZINC000008980308 554846592 /nfs/dbraw/zinc/84/65/92/554846592.db2.gz XMUBVLUNICWCBP-QHCPKHFHSA-N 0 0 483.616 5.056 50 30 JKEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 ZINC000008980291 554846621 /nfs/dbraw/zinc/84/66/21/554846621.db2.gz AXSVMWBWJAMOHW-HSZRJFAPSA-N 0 0 485.632 5.304 50 30 JKEARN CCOc1cc(CN=Nc2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccccc1 ZINC000008983765 554847905 /nfs/dbraw/zinc/84/79/05/554847905.db2.gz OBIBKCBTAYXIRT-PCLIKHOPSA-N 0 0 479.583 5.423 50 30 JKEARN CC(C)(C)c1ccc(OCCn2cc(/C=N/NC(=S)NCc3ccccc3)c3ccccc32)cc1 ZINC000008983684 554847929 /nfs/dbraw/zinc/84/79/29/554847929.db2.gz CDFBBMYEUPIVNL-AJBULDERSA-N 0 0 484.669 6.016 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(OC)cc3)C2)cc1 ZINC000008984667 554848399 /nfs/dbraw/zinc/84/83/99/554848399.db2.gz WUGHYKSKXYVKBY-PBBNMVCDSA-N 0 0 468.553 5.624 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(OC)cc3)C2)cc1 ZINC000008984665 554848425 /nfs/dbraw/zinc/84/84/25/554848425.db2.gz WUGHYKSKXYVKBY-LGGPFLRQSA-N 0 0 468.553 5.624 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)cc2)cc1 ZINC000008985438 554848829 /nfs/dbraw/zinc/84/88/29/554848829.db2.gz MOZOXFHZHOTREU-DFHRPNOPSA-N 0 0 471.597 5.851 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000008987705 554850139 /nfs/dbraw/zinc/85/01/39/554850139.db2.gz LEXPCQUSXLQCKQ-JOCHJYFZSA-N 0 0 497.016 6.328 50 30 JKEARN Cc1noc2c1[C@@H](c1cc(Br)ccc1F)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000008990759 554852187 /nfs/dbraw/zinc/85/21/87/554852187.db2.gz MBMQEHIRVLTMFB-LRTDBIEQSA-N 0 0 469.310 5.548 50 30 JKEARN COc1cc(OC)cc(C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)c2nc3ccccc3o2)c1 ZINC000008991567 554852614 /nfs/dbraw/zinc/85/26/14/554852614.db2.gz NHSQIMDPQMFKAV-JVWAILMASA-N 0 0 491.543 6.848 50 30 JKEARN COc1ccc(C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)c2nc3ccccc3o2)cc1OC ZINC000008991275 554852626 /nfs/dbraw/zinc/85/26/26/554852626.db2.gz RFNMKCXPHIHSMJ-SZHLLGMXSA-N 0 0 453.494 5.976 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4Cl)c3C)C2=O)c2cc(OC)ccc21 ZINC000008993442 554853663 /nfs/dbraw/zinc/85/36/63/554853663.db2.gz MHPZENZEVQSTKP-DHRITJCHSA-N 0 0 487.939 6.467 50 30 JKEARN Cn1cc(/C=C2/Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)c2ccccc21 ZINC000008993617 554853899 /nfs/dbraw/zinc/85/38/99/554853899.db2.gz XXXGVNYGRZCXNH-RDRPBHBLSA-N 0 0 486.527 7.132 50 30 JKEARN COc1cc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)ccc1OCc1ccccc1Cl ZINC000008993698 554853917 /nfs/dbraw/zinc/85/39/17/554853917.db2.gz ZFERQCSGESIVSP-UZWMFBFFSA-N 0 0 493.994 7.531 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000008994283 554854334 /nfs/dbraw/zinc/85/43/34/554854334.db2.gz PBCQHHVYHDIRHL-AREMUKBSSA-N 0 0 461.561 6.203 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])s1 ZINC000008994395 554854337 /nfs/dbraw/zinc/85/43/37/554854337.db2.gz CUGUQJIRBYUYNX-DEOSSOPVSA-N 0 0 473.554 6.113 50 30 JKEARN CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008994374 554854369 /nfs/dbraw/zinc/85/43/69/554854369.db2.gz OIOLMYUCTHFRKR-VWLOTQADSA-N 0 0 471.428 7.183 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000008995701 554856331 /nfs/dbraw/zinc/85/63/31/554856331.db2.gz JVXLQRFHVGDCPB-UKJJDJLKSA-N 0 0 478.636 7.476 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000008996246 554856561 /nfs/dbraw/zinc/85/65/61/554856561.db2.gz LTDCWDOHMOCHRN-JOCHJYFZSA-N 0 0 474.513 5.486 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000008996574 554857408 /nfs/dbraw/zinc/85/74/08/554857408.db2.gz RQGVTPOLPTYQPW-RUZDIDTESA-N 0 0 452.510 6.043 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(O)cc2)c1 ZINC000008996787 554857935 /nfs/dbraw/zinc/85/79/35/554857935.db2.gz RBKZTKPRFMUWSX-JOCHJYFZSA-N 0 0 472.522 5.102 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000008996807 554857944 /nfs/dbraw/zinc/85/79/44/554857944.db2.gz VFZIJSSUYIFZTD-NRFANRHFSA-N 0 0 476.579 5.712 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008996759 554857975 /nfs/dbraw/zinc/85/79/75/554857975.db2.gz WDZHODYWHYSXKT-JOCHJYFZSA-N 0 0 490.606 6.102 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008996760 554858017 /nfs/dbraw/zinc/85/80/17/554858017.db2.gz WDZHODYWHYSXKT-QFIPXVFZSA-N 0 0 490.606 6.102 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009007639 554860986 /nfs/dbraw/zinc/86/09/86/554860986.db2.gz UOCWMZNBLGMXMY-DEOSSOPVSA-N 0 0 468.578 6.511 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000009008026 554861843 /nfs/dbraw/zinc/86/18/43/554861843.db2.gz KMIXSTLUCXTTER-QFIPXVFZSA-N 0 0 492.959 6.489 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009007950 554861848 /nfs/dbraw/zinc/86/18/48/554861848.db2.gz YZYWMEPGFDERML-FQEVSTJZSA-N 0 0 462.552 5.458 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc(Cl)cc1 ZINC000009008072 554862211 /nfs/dbraw/zinc/86/22/11/554862211.db2.gz DAUPIKPDQLHIGW-AREMUKBSSA-N 0 0 488.056 7.353 50 30 biogenic,in-vitro JKEARN N#Cc1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(-c2ccccc2)c2c1CCCC2 ZINC000009009966 554863544 /nfs/dbraw/zinc/86/35/44/554863544.db2.gz ZUYRFMDWIIHAMR-UHFFFAOYSA-N 0 0 468.409 6.537 50 30 JKEARN COc1ccc(C(=O)NC2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 ZINC000009011827 554864326 /nfs/dbraw/zinc/86/43/26/554864326.db2.gz LOXYLUSEEKZRME-QFIPXVFZSA-N 0 0 475.911 5.121 50 30 JKEARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1cccc(C#N)c1 ZINC000009175872 554955296 /nfs/dbraw/zinc/95/52/96/554955296.db2.gz IWDMTKULBWIJGK-HNNXBMFYSA-N 0 0 460.946 5.030 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccc(-c3ccccc3)o1)CCCC2 ZINC000009183446 554955829 /nfs/dbraw/zinc/95/58/29/554955829.db2.gz NAXAFDPAMOIBSE-UHFFFAOYSA-N 0 0 485.008 7.387 50 30 JKEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)nnc1-c1ccoc1C ZINC000009209045 554977570 /nfs/dbraw/zinc/97/75/70/554977570.db2.gz VUDWNVOQTANKLB-UHFFFAOYSA-N 0 0 478.553 5.016 50 30 JKEARN N#Cc1c(SCc2nc3c4ccccc4oc3c(=O)[nH]2)nc(-c2cccs2)cc1C(F)(F)F ZINC000009224209 554995624 /nfs/dbraw/zinc/99/56/24/554995624.db2.gz GUQOELODXBNNJR-UHFFFAOYSA-N 0 0 484.484 5.976 50 30 JKEARN CC(C)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O ZINC000009236590 555010660 /nfs/dbraw/zinc/01/06/60/555010660.db2.gz PHOALLILUYTABD-KEBDBYFISA-N 0 0 471.376 5.592 50 30 JKEARN CSc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009246801 555022498 /nfs/dbraw/zinc/02/24/98/555022498.db2.gz WRHWVTLMQLHNSV-MHZLTWQESA-N 0 0 468.622 6.861 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(Cl)cc1 ZINC000009255659 555032127 /nfs/dbraw/zinc/03/21/27/555032127.db2.gz GNGSZWYVCZWBMO-UHFFFAOYSA-N 0 0 472.039 5.551 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N/c2cc(Cl)ccc2C)NC1=O ZINC000009262588 555037460 /nfs/dbraw/zinc/03/74/60/555037460.db2.gz GCVARVZTROLMBT-SRZZPIQSSA-N 0 0 457.983 5.157 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009270371 555044482 /nfs/dbraw/zinc/04/44/82/555044482.db2.gz RRWPYGGXERCUTL-HSZRJFAPSA-N 0 0 472.541 6.144 50 30 JKEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000009273078 555045130 /nfs/dbraw/zinc/04/51/30/555045130.db2.gz VCJQTIIUNUCATN-UHFFFAOYSA-N 0 0 491.878 5.752 50 30 JKEARN C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nnc1-c1cccnc1 ZINC000009284024 555056336 /nfs/dbraw/zinc/05/63/36/555056336.db2.gz SAHFJVFJHAJFQY-APWZRJJASA-N 0 0 472.574 5.440 50 30 JKEARN COc1ccc(CCNc2c(Cc3ccc(C)cc3)c(C)c(C#N)c3nc4ccccc4n32)cc1OC ZINC000009308472 555082412 /nfs/dbraw/zinc/08/24/12/555082412.db2.gz RNOUDQCMEITNBX-UHFFFAOYSA-N 0 0 490.607 6.239 50 30 JKEARN Cc1ccc2c(c1)C(N=Nc1nc(-c3cc4ccccc4o3)cs1)C[C@H](c1ccccc1)O2 ZINC000009329236 555100064 /nfs/dbraw/zinc/10/00/64/555100064.db2.gz ARKHBTPZKORURD-VPBURUBSSA-N 0 0 451.551 7.205 50 30 JKEARN N#Cc1ccccc1NC(=O)CSc1nnc(Cc2cccc3ccccc32)n1C1CCCCC1 ZINC000009390532 555151629 /nfs/dbraw/zinc/15/16/29/555151629.db2.gz WOKCZPUOJNWAIU-UHFFFAOYSA-N 0 0 481.625 6.130 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1 ZINC000009425583 555190359 /nfs/dbraw/zinc/19/03/59/555190359.db2.gz QUWLXSBJMJFZJB-WNMDNWPKSA-N 0 0 497.617 5.355 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1F ZINC000009425697 555190585 /nfs/dbraw/zinc/19/05/85/555190585.db2.gz VTEVKPLKNQIQAR-JIYROHSKSA-N 0 0 496.626 7.615 50 30 JKEARN CC(C)(C)c1cc(CN=Nc2nncc3ccccc32)c(O)c(CN=Nc2nncc3ccccc32)c1 ZINC000009426234 555191263 /nfs/dbraw/zinc/19/12/63/555191263.db2.gz GXMRTPOFCFVFCN-LCTMICICSA-N 0 0 490.571 5.468 50 30 JKEARN Cc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)nc2-c2ccc(C)cc2)cc1 ZINC000009428977 555195091 /nfs/dbraw/zinc/19/50/91/555195091.db2.gz PRFDWJQOSCXBRP-UHFFFAOYSA-N 0 0 457.584 5.486 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)s2)c1 ZINC000009435080 555205887 /nfs/dbraw/zinc/20/58/87/555205887.db2.gz ARVYBWFJVAHWQQ-WINIVTDRSA-N 0 0 477.626 5.913 50 30 JKEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c1C#N ZINC000009448390 555221117 /nfs/dbraw/zinc/22/11/17/555221117.db2.gz WQMMFVMZXSGPOI-OAQYLSRUSA-N 0 0 493.589 5.108 50 30 JKEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c1C#N ZINC000009448380 555221175 /nfs/dbraw/zinc/22/11/75/555221175.db2.gz WQMMFVMZXSGPOI-NRFANRHFSA-N 0 0 493.589 5.108 50 30 JKEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)c4ccccc4)nnc3c2CO1 ZINC000009450108 555222978 /nfs/dbraw/zinc/22/29/78/555222978.db2.gz SYLWPLMVHIPCGF-UHFFFAOYSA-N 0 0 469.570 5.171 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009461075 555228329 /nfs/dbraw/zinc/22/83/29/555228329.db2.gz NJOHNMSCCCGEEY-QHCPKHFHSA-N 0 0 456.454 5.077 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009463087 555232706 /nfs/dbraw/zinc/23/27/06/555232706.db2.gz VGOWEVQJMDIRDA-CRICUBBOSA-N 0 0 473.956 5.484 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccco3)cc2)c1 ZINC000009463065 555232736 /nfs/dbraw/zinc/23/27/36/555232736.db2.gz ZGYCLZHRMRTWBT-SANMLTNESA-N 0 0 480.520 5.341 50 30 JKEARN C=CCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1nc(-c2ccccc2)cs1 ZINC000009463147 555232963 /nfs/dbraw/zinc/23/29/63/555232963.db2.gz GHLCBOJLYXWPEM-UHFFFAOYSA-N 0 0 474.615 5.110 50 30 JKEARN Cc1cc2c(cc1C)N[C@H](C(Br)=Cc1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009464055 555235171 /nfs/dbraw/zinc/23/51/71/555235171.db2.gz PEVBKIMGCQBCBI-IDJAJCJQSA-N 0 0 451.408 6.589 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009464116 555235339 /nfs/dbraw/zinc/23/53/39/555235339.db2.gz DBNJIRNULPOACU-RUZDIDTESA-N 0 0 496.588 6.122 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3)cc2)c1 ZINC000009464106 555235395 /nfs/dbraw/zinc/23/53/95/555235395.db2.gz GCUQEMSAERSAKB-XMMPIXPASA-N 0 0 482.561 5.813 50 30 JKEARN CCc1cc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n2c3ccccc3nc2c1C#N ZINC000009468535 555248512 /nfs/dbraw/zinc/24/85/12/555248512.db2.gz UYSAWGFFWAIGHO-UHFFFAOYSA-N 0 0 456.487 5.172 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccs3)n1-c1ccccc1)CCC2 ZINC000009469395 555251671 /nfs/dbraw/zinc/25/16/71/555251671.db2.gz UCUUUTDAXDSGOX-UHFFFAOYSA-N 0 0 463.613 5.148 50 30 JKEARN Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1cn2ccccc2c1C#N ZINC000009497517 555281790 /nfs/dbraw/zinc/28/17/90/555281790.db2.gz HOKFRIDLLQHXEA-UHFFFAOYSA-N 0 0 493.611 5.124 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 ZINC000009507741 555292726 /nfs/dbraw/zinc/29/27/26/555292726.db2.gz WQAMNNFHJKDFHR-UHFFFAOYSA-N 0 0 451.964 5.252 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 ZINC000009507859 555292903 /nfs/dbraw/zinc/29/29/03/555292903.db2.gz MSKCGILOUZLBGM-UHFFFAOYSA-N 0 0 463.925 5.329 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1Cl ZINC000009508156 555293850 /nfs/dbraw/zinc/29/38/50/555293850.db2.gz ZRJONSPLLWXIAY-UHFFFAOYSA-N 0 0 484.368 5.496 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 ZINC000009508228 555294238 /nfs/dbraw/zinc/29/42/38/555294238.db2.gz PDBXEAXSVROTOF-UHFFFAOYSA-N 0 0 484.368 5.496 50 30 JKEARN Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5nc6ccccc6[nH]5)n42)COC(C)(C)C3)cc1 ZINC000009510670 555300145 /nfs/dbraw/zinc/30/01/45/555300145.db2.gz JXMBUYNNGHPMOJ-UHFFFAOYSA-N 0 0 495.612 5.673 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1 ZINC000013141807 555339537 /nfs/dbraw/zinc/33/95/37/555339537.db2.gz JLBIFHIXNZFZRJ-UHFFFAOYSA-N 0 0 487.915 6.065 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc32)c1C#N ZINC000009634762 555340518 /nfs/dbraw/zinc/34/05/18/555340518.db2.gz BVWXQZPTMCWANV-UHFFFAOYSA-N 0 0 494.507 5.222 50 30 JKEARN C=CCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nc2scc(-c3cccs3)c2c1=O ZINC000009634863 555340779 /nfs/dbraw/zinc/34/07/79/555340779.db2.gz VEZLYSQFQRYMJY-ZDUSSCGKSA-N 0 0 484.653 5.106 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1C ZINC000013145435 555342248 /nfs/dbraw/zinc/34/22/48/555342248.db2.gz RVQJQOXKBPTMHM-UHFFFAOYSA-N 0 0 463.990 5.618 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000009635830 555343110 /nfs/dbraw/zinc/34/31/10/555343110.db2.gz VYDGABXILLTDJM-HFJWLAOPSA-N 0 0 477.626 5.994 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000009635829 555343155 /nfs/dbraw/zinc/34/31/55/555343155.db2.gz VYDGABXILLTDJM-QYBDOPJKSA-N 0 0 477.626 5.994 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000009635737 555343182 /nfs/dbraw/zinc/34/31/82/555343182.db2.gz MXFCIQHVFQSXQF-RXFWQSSRSA-N 0 0 461.558 5.104 50 30 JKEARN C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nnc1-c1cccnc1 ZINC000013146320 555345263 /nfs/dbraw/zinc/34/52/63/555345263.db2.gz SAHFJVFJHAJFQY-LPHOPBHVSA-N 0 0 472.574 5.440 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCCCOc2ccc(C(C)(C)C)cc2)SC1=S ZINC000009553365 555349373 /nfs/dbraw/zinc/34/93/73/555349373.db2.gz DJXJSEQBJPENCV-NKFKGCMQSA-N 0 0 497.682 6.228 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc(Br)cc3)sc2C1 ZINC000009553509 555349681 /nfs/dbraw/zinc/34/96/81/555349681.db2.gz GTGHUKBGPZFASE-CQSZACIVSA-N 0 0 490.492 6.050 50 30 JKEARN Cc1cc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n2c3ccccc3nc2c1C#N ZINC000013148734 555350267 /nfs/dbraw/zinc/35/02/67/555350267.db2.gz QGBKWFYQGTVNSH-UHFFFAOYSA-N 0 0 475.788 6.359 50 30 JKEARN COc1ccc(/C=C2\N=C(SCCOc3ccc(C#N)cc3)N(c3cccc(OC)c3)C2=O)cc1 ZINC000009640523 555350792 /nfs/dbraw/zinc/35/07/92/555350792.db2.gz SQEUBCGCKCLJKV-XYGWBWBKSA-N 0 0 485.565 5.131 50 30 JKEARN CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 ZINC000009556356 555351019 /nfs/dbraw/zinc/35/10/19/555351019.db2.gz HXSQFMRZQXTRJC-UHFFFAOYSA-N 0 0 487.503 5.777 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc2c(c1)ncn2C ZINC000013162975 555360704 /nfs/dbraw/zinc/36/07/04/555360704.db2.gz MEDPHMFFMQNBBF-NPGCFZLRSA-N 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Cc1ccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2ccc3ncccc3c2)cc1 ZINC000013285777 555371551 /nfs/dbraw/zinc/37/15/51/555371551.db2.gz AOGBIXRJVYABBA-NPGLLJSBSA-N 0 0 480.618 6.722 50 30 JKEARN Cc1cc(-c2coc(=O)c(C#N)c2-c2c(C)nn(-c3ccccc3)c2C)c(C)n1-c1nccs1 ZINC000009663664 555371629 /nfs/dbraw/zinc/37/16/29/555371629.db2.gz XFUUYAJXAAOWOW-UHFFFAOYSA-N 0 0 467.554 5.512 50 30 JKEARN CC(=O)c1cccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2cccc(C)c2)c1 ZINC000013286110 555371646 /nfs/dbraw/zinc/37/16/46/555371646.db2.gz ZIBINOBHAHRQSM-SCMILFJUSA-N 0 0 471.607 6.376 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\Cc2ccccc2)c1 ZINC000013286133 555371739 /nfs/dbraw/zinc/37/17/39/555371739.db2.gz BXYWIWREMUNBQM-SMTACHQSSA-N 0 0 478.042 6.696 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(Cl)c3)N(c3cccc(C)c3)C1=O)S2 ZINC000013286306 555371964 /nfs/dbraw/zinc/37/19/64/555371964.db2.gz JGNCHDUHXFZAAJ-SMTACHQSSA-N 0 0 494.041 6.836 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\CCc1ccccc1 ZINC000013286182 555371992 /nfs/dbraw/zinc/37/19/92/555371992.db2.gz XNCULIMKFCHQBJ-JXAXBCJLSA-N 0 0 458.052 6.025 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cc(C#N)ccc1NCC ZINC000013286187 555371995 /nfs/dbraw/zinc/37/19/95/555371995.db2.gz QYOFHDNQJIXOFY-MSZRYLLASA-N 0 0 498.077 6.418 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013286478 555372331 /nfs/dbraw/zinc/37/23/31/555372331.db2.gz HWWHBQYRNPQEOX-UZLGTQPFSA-N 0 0 465.522 5.708 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1OC ZINC000013286461 555372367 /nfs/dbraw/zinc/37/23/67/555372367.db2.gz NCHVPHVGIKAITG-ZMPCKTLKSA-N 0 0 455.605 5.478 50 30 JKEARN COc1ccc(CO/N=C(/C)c2cc(-c3ccc(F)cc3)n(-c3ccc(OC)cc3)c2C)cc1 ZINC000013286663 555372461 /nfs/dbraw/zinc/37/24/61/555372461.db2.gz RPJVSNHOHCMRAE-FSGOGVSDSA-N 0 0 458.533 6.550 50 30 JKEARN O=c1oc2ccccc2cc1-c1csc(N=NC(c2ccccc2)c2ccc([N+](=O)[O-])cc2)n1 ZINC000013303588 555374050 /nfs/dbraw/zinc/37/40/50/555374050.db2.gz FRJRIVPYJWGRQY-VYIQYICTSA-N 0 0 468.494 5.689 50 30 JKEARN COc1ccc(O)c(C(C)N=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c1 ZINC000013305355 555374732 /nfs/dbraw/zinc/37/47/32/555374732.db2.gz XXFPLJKCBJNZNM-MUFRIFMGSA-N 0 0 489.373 6.123 50 30 JKEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2/C=C2\Sc3ccccc3C2=O)cc1 ZINC000013306844 555375335 /nfs/dbraw/zinc/37/53/35/555375335.db2.gz PNTZXMSPWJCRCI-ULJHMMPZSA-N 0 0 493.606 5.266 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Cl)c2Cl)nc1 ZINC000013319828 555375643 /nfs/dbraw/zinc/37/56/43/555375643.db2.gz PKFYSYKKAUXXJW-OAQYLSRUSA-N 0 0 470.400 5.940 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1csc(CC)c1 ZINC000013320097 555375729 /nfs/dbraw/zinc/37/57/29/555375729.db2.gz ICFUZEKBJNHGKP-UHFFFAOYSA-N 0 0 459.065 6.824 50 30 JKEARN C=CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(OC2CCCC2)cc1 ZINC000013323382 555376018 /nfs/dbraw/zinc/37/60/18/555376018.db2.gz QZYHOVMZXIRNEC-UHFFFAOYSA-N 0 0 459.537 6.764 50 30 JKEARN C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1csc(C)c1-c1ccccc1 ZINC000013330589 555376356 /nfs/dbraw/zinc/37/63/56/555376356.db2.gz ABSHFCZAVVNZEI-UHFFFAOYSA-N 0 0 495.073 6.230 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c1C#N ZINC000009670499 555387195 /nfs/dbraw/zinc/38/71/95/555387195.db2.gz RCSFWGRTALFMLI-UHFFFAOYSA-N 0 0 473.602 5.046 50 30 JKEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1OC ZINC000013362076 555387605 /nfs/dbraw/zinc/38/76/05/555387605.db2.gz FZHPHTLZBMULEF-HSZRJFAPSA-N 0 0 463.537 5.342 50 30 JKEARN C[C@@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N1CCCCC1 ZINC000009671021 555389260 /nfs/dbraw/zinc/38/92/60/555389260.db2.gz REJMWAFECZUJOI-HNNXBMFYSA-N 0 0 487.054 5.132 50 30 JKEARN COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)n2-c2ccccc2)c1 ZINC000009671422 555390807 /nfs/dbraw/zinc/39/08/07/555390807.db2.gz AOBOGCPWWYFGEX-UHFFFAOYSA-N 0 0 475.961 5.199 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013424068 555398197 /nfs/dbraw/zinc/39/81/97/555398197.db2.gz JMJWMSJRMKHAHH-NMLDKSGZSA-N 0 0 455.889 5.339 50 30 JKEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC ZINC000009589585 555403054 /nfs/dbraw/zinc/40/30/54/555403054.db2.gz UABNNDYJUIQZQZ-ZONZVBGPSA-N 0 0 495.966 5.641 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)sc2C1 ZINC000009684083 555413039 /nfs/dbraw/zinc/41/30/39/555413039.db2.gz FRGWLHGXKRIPLA-GFCCVEGCSA-N 0 0 455.634 5.130 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccccc1OC(F)F ZINC000009597195 555413664 /nfs/dbraw/zinc/41/36/64/555413664.db2.gz VDPNPRJUNUFJCH-UHFFFAOYSA-N 0 0 454.454 5.106 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(nc(SCCCC(=O)c3ccc(F)cc3)c(C#N)c2-c2cccs2)C1 ZINC000009597242 555413993 /nfs/dbraw/zinc/41/39/93/555413993.db2.gz YPSRQZDAHRVFCD-LJQANCHMSA-N 0 0 492.685 7.727 50 30 JKEARN COc1ccc2c(c1)CCc1c(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)noc1-2 ZINC000009597959 555415306 /nfs/dbraw/zinc/41/53/06/555415306.db2.gz WFZSOGLSFMECFP-OAHLLOKOSA-N 0 0 461.587 5.785 50 30 JKEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C(C)C)cc3s2)cc1 ZINC000009599648 555420059 /nfs/dbraw/zinc/42/00/59/555420059.db2.gz MZZQHUYOMYHNFQ-UHFFFAOYSA-N 0 0 455.605 5.035 50 30 JKEARN COc1ccc([C@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009600971 555424645 /nfs/dbraw/zinc/42/46/45/555424645.db2.gz CSVPCYJRCVRJMK-WGDIFIGCSA-N 0 0 465.380 6.982 50 30 JKEARN COC(=O)c1ccc([C@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009600974 555424662 /nfs/dbraw/zinc/42/46/62/555424662.db2.gz YJHPXUYTSYFHDK-WXTAPIANSA-N 0 0 493.390 6.760 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1 ZINC000009601050 555425012 /nfs/dbraw/zinc/42/50/12/555425012.db2.gz NXAQFRUCJXLWCA-HXUWFJFHSA-N 0 0 462.914 5.438 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000009601026 555425112 /nfs/dbraw/zinc/42/51/12/555425112.db2.gz CGWIJTVNDFRJCP-UGDMGKLASA-N 0 0 461.561 6.924 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(OC)cc2)cc1 ZINC000009601096 555425459 /nfs/dbraw/zinc/42/54/59/555425459.db2.gz NMEXFSDTFZKIIU-SBGXGKRISA-N 0 0 493.560 5.003 50 30 JKEARN Cc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009608871 555436579 /nfs/dbraw/zinc/43/65/79/555436579.db2.gz ZCJSOYZUBCTIDD-NRFANRHFSA-N 0 0 475.589 5.710 50 30 JKEARN Cc1ccccc1CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009608875 555436648 /nfs/dbraw/zinc/43/66/48/555436648.db2.gz ZCJSOYZUBCTIDD-OAQYLSRUSA-N 0 0 475.589 5.710 50 30 JKEARN C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009726757 555460439 /nfs/dbraw/zinc/46/04/39/555460439.db2.gz WJPSZBYBUQZLSC-CQSZACIVSA-N 0 0 483.688 5.587 50 30 JKEARN C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009726753 555460515 /nfs/dbraw/zinc/46/05/15/555460515.db2.gz WJPSZBYBUQZLSC-AWEZNQCLSA-N 0 0 483.688 5.587 50 30 JKEARN C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727932 555461948 /nfs/dbraw/zinc/46/19/48/555461948.db2.gz FQFCLEZSYRWJOJ-INIZCTEOSA-N 0 0 477.659 5.525 50 30 JKEARN Cc1ccc(-c2cc(/C=C/c3ccccc3OC(F)F)c(C#N)c3nc4ccccc4n32)cc1 ZINC000013527927 555488026 /nfs/dbraw/zinc/48/80/26/555488026.db2.gz GJVHOEXJAIBWPA-CCEZHUSRSA-N 0 0 451.476 7.106 50 30 JKEARN COc1cc(/C=C2/c3ccccc3NC2=O)c(Br)cc1OCc1ccccc1C#N ZINC000009763292 555488655 /nfs/dbraw/zinc/48/86/55/555488655.db2.gz KBWPRTRQAVBICU-GRSHGNNSSA-N 0 0 461.315 5.401 50 30 JKEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)cc1OCc1ccccc1Cl ZINC000013546240 555489756 /nfs/dbraw/zinc/48/97/56/555489756.db2.gz SPUHRZXPYVYUEZ-WYMPLXKRSA-N 0 0 490.741 6.044 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000013546593 555490000 /nfs/dbraw/zinc/49/00/00/555490000.db2.gz HJYRUSKSBHCLCP-YVLHZVERSA-N 0 0 463.298 5.150 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2ccc(OCC)cc2)cc1 ZINC000013552041 555492251 /nfs/dbraw/zinc/49/22/51/555492251.db2.gz DIXVVVHXYDJZIK-VPUSJEBWSA-N 0 0 471.513 5.801 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)c(C)c1 ZINC000013551709 555492257 /nfs/dbraw/zinc/49/22/57/555492257.db2.gz GOHHLWMKZMZIGR-JOCHJYFZSA-N 0 0 483.351 5.484 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000013552537 555492694 /nfs/dbraw/zinc/49/26/94/555492694.db2.gz KILWDIPKNFBTKL-QFIPXVFZSA-N 0 0 474.538 5.552 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@H]3c2ccco2)cc1 ZINC000013552620 555492766 /nfs/dbraw/zinc/49/27/66/555492766.db2.gz BOXWBDCIFYSOOC-OFNKIYASSA-N 0 0 451.320 5.849 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3cccs3)sc2c1 ZINC000013552668 555492829 /nfs/dbraw/zinc/49/28/29/555492829.db2.gz TXKOPGHUVHGLTA-FQEVSTJZSA-N 0 0 480.998 6.357 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1[N+](=O)[O-] ZINC000013563511 555498338 /nfs/dbraw/zinc/49/83/38/555498338.db2.gz PEFLACRRHIHKOW-XKZIYDEJSA-N 0 0 495.944 5.727 50 30 JKEARN C[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000013564224 555498836 /nfs/dbraw/zinc/49/88/36/555498836.db2.gz IMEZFMQJVFMPCR-SVCNVDQGSA-N 0 0 452.377 5.456 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)cc1 ZINC000019832044 555505679 /nfs/dbraw/zinc/50/56/79/555505679.db2.gz CXWLQMNZOKULBE-IXCJQBJRSA-N 0 0 489.571 6.256 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1 ZINC000019832041 555505701 /nfs/dbraw/zinc/50/57/01/555505701.db2.gz CXWLQMNZOKULBE-IAPPQJPRSA-N 0 0 489.571 6.256 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019832339 555506091 /nfs/dbraw/zinc/50/60/91/555506091.db2.gz CASFZXDAXQXEDV-DVECYGJZSA-N 0 0 480.402 5.762 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)ccc1O ZINC000013568622 555506833 /nfs/dbraw/zinc/50/68/33/555506833.db2.gz WLGGCACNUICCEE-SOKVYYICSA-N 0 0 460.961 6.424 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000013569313 555507502 /nfs/dbraw/zinc/50/75/02/555507502.db2.gz VGKBPRXAXZDNGV-HSZRJFAPSA-N 0 0 499.548 5.858 50 30 JKEARN COCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccc(C)c1 ZINC000009789238 555507650 /nfs/dbraw/zinc/50/76/50/555507650.db2.gz OAZVQJGCGOWEMR-KRWDZBQOSA-N 0 0 495.674 5.221 50 30 JKEARN CCCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 ZINC000009789247 555507692 /nfs/dbraw/zinc/50/76/92/555507692.db2.gz PCXGGSRUWBONHX-HNNXBMFYSA-N 0 0 466.636 5.071 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccs3)sc2c1 ZINC000013570299 555508338 /nfs/dbraw/zinc/50/83/38/555508338.db2.gz WLYJVTJPXQFFIM-FQEVSTJZSA-N 0 0 464.543 5.842 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3)cc2)c1 ZINC000013570247 555508360 /nfs/dbraw/zinc/50/83/60/555508360.db2.gz USGILFFYYLPJEK-HHHXNRCGSA-N 0 0 479.532 5.946 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000013570616 555508936 /nfs/dbraw/zinc/50/89/36/555508936.db2.gz ILYSRJBLCJGTFH-QHCPKHFHSA-N 0 0 486.549 5.799 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccs3)sc2c1 ZINC000013570751 555509105 /nfs/dbraw/zinc/50/91/05/555509105.db2.gz LOKHIAZYNOPXBG-SFHVURJKSA-N 0 0 452.582 5.765 50 30 JKEARN COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)ccc1O ZINC000013570807 555509177 /nfs/dbraw/zinc/50/91/77/555509177.db2.gz NXZJJRIBPOQAGM-MMTVBGGISA-N 0 0 493.563 5.559 50 30 JKEARN COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)ccc1O ZINC000013570810 555509256 /nfs/dbraw/zinc/50/92/56/555509256.db2.gz NXZJJRIBPOQAGM-NGOKVRLYSA-N 0 0 493.563 5.559 50 30 JKEARN COc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019848683 555510206 /nfs/dbraw/zinc/51/02/06/555510206.db2.gz FLMUQYVKSWQFCH-DEOSSOPVSA-N 0 0 496.003 5.444 50 30 JKEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019848835 555510564 /nfs/dbraw/zinc/51/05/64/555510564.db2.gz QVVYMWRUKPCXDT-XMMPIXPASA-N 0 0 451.563 5.285 50 30 JKEARN CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000019851678 555511227 /nfs/dbraw/zinc/51/12/27/555511227.db2.gz VRSSUHAGXZHMFG-UHFFFAOYSA-N 0 0 486.052 6.501 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000019850864 555511234 /nfs/dbraw/zinc/51/12/34/555511234.db2.gz GJRMTVDSFPRHGA-NRFANRHFSA-N 0 0 455.327 5.195 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019850890 555511241 /nfs/dbraw/zinc/51/12/41/555511241.db2.gz PXHCHIKOQWHYOY-SIBVEZHUSA-N 0 0 471.507 5.360 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)Nc2cc(Cl)ccc2Cl)c(C#N)c1-c1cccs1 ZINC000019852266 555511561 /nfs/dbraw/zinc/51/15/61/555511561.db2.gz MBJPJPJQSPHEQA-UHFFFAOYSA-N 0 0 460.371 5.173 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019853201 555511823 /nfs/dbraw/zinc/51/18/23/555511823.db2.gz GETNRMBLIVDPIT-WTYVLRPYSA-N 0 0 496.538 5.555 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019853462 555512161 /nfs/dbraw/zinc/51/21/61/555512161.db2.gz NMKNURKSFDRANS-XMMPIXPASA-N 0 0 464.537 5.086 50 30 JKEARN N#Cc1c(Sc2ccc([N+](=O)[O-])cc2C=O)nc(-c2ccccc2)cc1-c1ccc(F)cc1 ZINC000013574045 555512445 /nfs/dbraw/zinc/51/24/45/555512445.db2.gz MYONQVKSIQDMBG-UHFFFAOYSA-N 0 0 455.470 6.298 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 ZINC000013573989 555512447 /nfs/dbraw/zinc/51/24/47/555512447.db2.gz STDOSAOVNMZJCW-UHFFFAOYSA-N 0 0 451.507 6.468 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 ZINC000013574079 555512475 /nfs/dbraw/zinc/51/24/75/555512475.db2.gz QROYEHWERFFTOC-UHFFFAOYSA-N 0 0 467.506 6.168 50 30 JKEARN COc1cc(C)ccc1-c1cc(-c2ccccc2)nc(Sc2ccc([N+](=O)[O-])cc2C=O)c1C#N ZINC000013573995 555512483 /nfs/dbraw/zinc/51/24/83/555512483.db2.gz BUKMDVDYRXPPPA-UHFFFAOYSA-N 0 0 481.533 6.476 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 ZINC000013574112 555512753 /nfs/dbraw/zinc/51/27/53/555512753.db2.gz UDTAXMDVHFALHB-UHFFFAOYSA-N 0 0 485.952 7.121 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019855538 555512799 /nfs/dbraw/zinc/51/27/99/555512799.db2.gz ZKWBSCFWIXQZRI-BYXUUWECSA-N 0 0 493.987 5.772 50 30 JKEARN CCOc1ccc(/N=C2\S/C(=C\c3ccc(O)cc3)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000013576726 555515817 /nfs/dbraw/zinc/51/58/17/555515817.db2.gz WCFAGEXMCKJTLX-HXNPFYCNSA-N 0 0 460.555 5.998 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccc(Cl)c(Cl)c1)OCCCO4 ZINC000013576714 555515836 /nfs/dbraw/zinc/51/58/36/555515836.db2.gz BVNHLZKEJUBTIB-IBGZPJMESA-N 0 0 496.434 6.794 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 ZINC000013577151 555516807 /nfs/dbraw/zinc/51/68/07/555516807.db2.gz DKZBSBCVECJBAY-XMMPIXPASA-N 0 0 483.652 6.785 50 30 JKEARN Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)(C)Sc1nc(-c2ccc(Cl)cc2)ccc1C#N ZINC000013578792 555517424 /nfs/dbraw/zinc/51/74/24/555517424.db2.gz JIXLYLLUBSOCIL-UHFFFAOYSA-N 0 0 466.950 6.000 50 30 JKEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2cccc3ccccc32)C1=O ZINC000013581979 555520093 /nfs/dbraw/zinc/52/00/93/555520093.db2.gz NYOIJESFMXBTOU-HMUJPTBDSA-N 0 0 461.587 5.491 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)N2CCc3ccccc3C2)n1 ZINC000013582482 555520223 /nfs/dbraw/zinc/52/02/23/555520223.db2.gz VJCPCVJYPHSBFM-UHFFFAOYSA-N 0 0 469.376 5.459 50 30 JKEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 ZINC000009812845 555520340 /nfs/dbraw/zinc/52/03/40/555520340.db2.gz QQYNNZVECQEPRL-UHFFFAOYSA-N 0 0 465.991 5.311 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)c2)cc1 ZINC000019862801 555520370 /nfs/dbraw/zinc/52/03/70/555520370.db2.gz YTDUTUDRAVXGJP-UHFFFAOYSA-N 0 0 459.549 6.339 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)c2)cc1 ZINC000019862871 555520782 /nfs/dbraw/zinc/52/07/82/555520782.db2.gz RZAMHWYEXFPNIB-UHFFFAOYSA-N 0 0 463.512 6.169 50 30 JKEARN CCOc1ccc([C@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013591113 555525432 /nfs/dbraw/zinc/52/54/32/555525432.db2.gz AEDQPWNWUZWIFX-JOCHJYFZSA-N 0 0 459.586 5.742 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000019880559 555525537 /nfs/dbraw/zinc/52/55/37/555525537.db2.gz NGHNNCLUXBGQGW-BTYSJIOQSA-N 0 0 479.576 5.800 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019881127 555526589 /nfs/dbraw/zinc/52/65/89/555526589.db2.gz HOXDDGUHMYOCCH-WNCULLNHSA-N 0 0 450.538 5.187 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2I)C2=C(CCCC2=O)N1 ZINC000019881140 555526607 /nfs/dbraw/zinc/52/66/07/555526607.db2.gz GHBPDCCDZKATCA-QFIPXVFZSA-N 0 0 499.348 5.003 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F ZINC000019892355 555531044 /nfs/dbraw/zinc/53/10/44/555531044.db2.gz DVVNTCYYPQKXNA-UZTOHYMASA-N 0 0 493.575 5.548 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(F)c1 ZINC000019892316 555531049 /nfs/dbraw/zinc/53/10/49/555531049.db2.gz ATMLVPNWUXFMOK-CCLHPLFOSA-N 0 0 493.575 5.548 50 30 JKEARN COc1ccc(/C=C/C(=O)c2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)cc1OC ZINC000019892802 555531280 /nfs/dbraw/zinc/53/12/80/555531280.db2.gz JXSDXOKGOJNLOE-XYOKQWHBSA-N 0 0 456.454 5.017 50 30 JKEARN CCOC(=O)C=C(NNc1c(Cl)cc(Cl)cc1Cl)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000019898923 555534836 /nfs/dbraw/zinc/53/48/36/555534836.db2.gz IMFDUANUXOSYEE-UHFFFAOYSA-N 0 0 480.135 5.808 50 30 JKEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCCC3)ccc1OCc1cccc(C(F)(F)F)c1 ZINC000019900778 555535340 /nfs/dbraw/zinc/53/53/40/555535340.db2.gz KQILXJSFARCNMF-UHFFFAOYSA-N 0 0 467.491 6.078 50 30 JKEARN N#CCC1=C(c2ccccc2)N(Cc2ccccc2)C[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000013617513 555536926 /nfs/dbraw/zinc/53/69/26/555536926.db2.gz GAAKXEADJLUSGG-CONSDPRKSA-N 0 0 468.600 7.110 50 30 JKEARN N#CCC1=C(c2ccccc2)N(Cc2ccccc2)C[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000013617511 555536970 /nfs/dbraw/zinc/53/69/70/555536970.db2.gz GAAKXEADJLUSGG-JSOSNVBQSA-N 0 0 468.600 7.110 50 30 JKEARN COc1ccc(OCc2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 ZINC000019911329 555537760 /nfs/dbraw/zinc/53/77/60/555537760.db2.gz BOUSZQRAYGOKCB-UHFFFAOYSA-N 0 0 480.568 5.045 50 30 JKEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c4cc(OC)ccc34)c(C)c2cc1Cl ZINC000013625658 555539197 /nfs/dbraw/zinc/53/91/97/555539197.db2.gz ZXZGPUQHMHKKDJ-UHFFFAOYSA-N 0 0 494.975 5.101 50 30 JKEARN CCc1ccc([C@H]2N=C(Nc3nc4ccccc4s3)NC(C)=C2C(=O)c2ccccc2)cc1 ZINC000019921290 555539776 /nfs/dbraw/zinc/53/97/76/555539776.db2.gz NWSIVZRSTZOAEN-XMMPIXPASA-N 0 0 452.583 6.128 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N3)CCCC2 ZINC000013628113 555539864 /nfs/dbraw/zinc/53/98/64/555539864.db2.gz CQKKSUNLMWOUOI-GUYCJALGSA-N 0 0 461.469 5.201 50 30 JKEARN C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009835747 555540770 /nfs/dbraw/zinc/54/07/70/555540770.db2.gz KSHDUZJCASIMHE-CYBMUJFWSA-N 0 0 489.022 5.623 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC)C2=O)cc1C ZINC000019927981 555543211 /nfs/dbraw/zinc/54/32/11/555543211.db2.gz XQLAINHTGRVNGH-JJIBRWJFSA-N 0 0 489.666 6.414 50 30 JKEARN O=c1oc2c(Cl)cc(Cl)cc2cc1-c1csc(N=NCc2ccc(Cl)cc2)n1 ZINC000013633660 555543506 /nfs/dbraw/zinc/54/35/06/555543506.db2.gz HAJLDLVGEBCUTK-LIMNOBDPSA-N 0 0 450.734 6.323 50 30 JKEARN C/C(=N\OCc1nc2c3c(ncn2n1)oc(-c1ccccc1)c3-c1ccccc1)c1ccccc1 ZINC000013633688 555543600 /nfs/dbraw/zinc/54/36/00/555543600.db2.gz HWRRMNZTHHEPJU-BIZUNTBRSA-N 0 0 459.509 6.145 50 30 JKEARN CCOC(=O)c1noc(C)c1CSc1nc(C(F)(F)F)cc(-c2ccc(C)c(C)c2)c1C#N ZINC000013641032 555547238 /nfs/dbraw/zinc/54/72/38/555547238.db2.gz IGGFWPDVYGWLFS-UHFFFAOYSA-N 0 0 475.492 6.021 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccco4)nc4onc(-c5ccccc5)c43)sc2C1 ZINC000013641178 555547289 /nfs/dbraw/zinc/54/72/89/555547289.db2.gz IIPXLUKWQQTBEF-HNNXBMFYSA-N 0 0 480.549 6.460 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3)n1-c1ccc(F)cc1)CCC2 ZINC000009847204 555548076 /nfs/dbraw/zinc/54/80/76/555548076.db2.gz PMAPMMNVEXLQOD-UHFFFAOYSA-N 0 0 475.574 5.226 50 30 JKEARN N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)o1 ZINC000009849451 555551426 /nfs/dbraw/zinc/55/14/26/555551426.db2.gz JEVSNZUSPNDQNJ-LSHDLFTRSA-N 0 0 489.622 5.267 50 30 JKEARN N#CC(=NNc1ccc(Br)cc1)c1nc(-c2ccc(Br)cc2)cs1 ZINC000013648555 555552905 /nfs/dbraw/zinc/55/29/05/555552905.db2.gz GLHMNUDBFZJUBN-HAHDFKILSA-N 0 0 462.170 5.675 50 30 JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)c1ccccc1 ZINC000013653747 555554366 /nfs/dbraw/zinc/55/43/66/555554366.db2.gz HNYPRUZASBJBNC-DKOMQPSQSA-N 0 0 469.320 6.293 50 30 JKEARN C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000013653936 555554375 /nfs/dbraw/zinc/55/43/75/555554375.db2.gz WXVVYZNDIKTCAH-ZSDIVRTKSA-N 0 0 482.374 5.995 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000013654615 555554442 /nfs/dbraw/zinc/55/44/42/555554442.db2.gz JNYAIRXEFWBBHH-RCDICMHDSA-N 0 0 455.341 6.257 50 30 JKEARN C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Cl)cc4c2OCOC4)O3)C1 ZINC000013654777 555554585 /nfs/dbraw/zinc/55/45/85/555554585.db2.gz ZIQZLVSIQXOILV-GNSIWFOTSA-N 0 0 455.938 5.006 50 30 JKEARN Cc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000013656338 555555309 /nfs/dbraw/zinc/55/53/09/555555309.db2.gz MWQDEPPIDNWGEP-YVNNLAQVSA-N 0 0 493.309 5.459 50 30 JKEARN O=C(Nc1ccccc1)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000013660917 555556248 /nfs/dbraw/zinc/55/62/48/555556248.db2.gz QNEBLEQEBQACIC-YRUIYKTESA-N 0 0 481.980 5.682 50 30 JKEARN O=C(Nc1cccc2ccccc21)[C@@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000013660452 555556270 /nfs/dbraw/zinc/55/62/70/555556270.db2.gz OAIYRIBNFPQAEC-GUMONVLZSA-N 0 0 451.551 6.005 50 30 JKEARN N#Cc1c(-c2ccccc2)nc2sc3c(nc(N)cc3C(=O)c3ccccc3)c2c1-c1ccccc1 ZINC000019943111 555561419 /nfs/dbraw/zinc/56/14/19/555561419.db2.gz QOTGGFAATQKYJG-UHFFFAOYSA-N 0 0 482.568 6.863 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019943548 555561922 /nfs/dbraw/zinc/56/19/22/555561922.db2.gz RWNZKIHAZNZGOB-QHCPKHFHSA-N 0 0 471.981 5.549 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccc4F)o3)sc2C1 ZINC000009877287 555562165 /nfs/dbraw/zinc/56/21/65/555562165.db2.gz GELUZQBUFLQUQP-CYBMUJFWSA-N 0 0 470.595 5.691 50 30 JKEARN COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000019972799 555574432 /nfs/dbraw/zinc/57/44/32/555574432.db2.gz QIWBJYWIZPRIQA-CLOONOSVSA-N 0 0 491.609 5.382 50 30 JKEARN O=C(COc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O)OCc1ccccc1 ZINC000013681797 555574934 /nfs/dbraw/zinc/57/49/34/555574934.db2.gz WBWQJXKXWGIQRZ-JJFYIABZSA-N 0 0 455.293 5.732 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3c(=O)n1C1CCCC1)CCCCC2 ZINC000009980507 555581449 /nfs/dbraw/zinc/58/14/49/555581449.db2.gz OWUBWNHLEYHCIB-UHFFFAOYSA-N 0 0 478.643 5.444 50 30 JKEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(OC)cc3)S2)c1 ZINC000013689380 555582915 /nfs/dbraw/zinc/58/29/15/555582915.db2.gz XFBJCWVFWJJRLE-MCMRFMRISA-N 0 0 495.626 5.316 50 30 JKEARN COc1ccccc1C(=O)/C(=C/c1cccc(OCc2ccccc2)c1)c1nc2ccccc2o1 ZINC000013690625 555584395 /nfs/dbraw/zinc/58/43/95/555584395.db2.gz LKTXXALBPFAASL-PLRJNAJWSA-N 0 0 461.517 6.839 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC[S@@](=O)Cc3ccccc3)n2)cc1 ZINC000009993052 555587551 /nfs/dbraw/zinc/58/75/51/555587551.db2.gz SUWUJFVWIGFYNV-XIFFEERXSA-N 0 0 468.647 6.637 50 30 JKEARN CC(C)(C)c1ccc([S@](=O)CSc2nc(-c3cccs3)cc(-c3ccccc3)c2C#N)cc1 ZINC000009993113 555587852 /nfs/dbraw/zinc/58/78/52/555587852.db2.gz GVKUQSBAVVPTMB-XIFFEERXSA-N 0 0 488.703 7.504 50 30 JKEARN N#Cc1c(SCC[S@](=O)Cc2ccccc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000009993117 555587859 /nfs/dbraw/zinc/58/78/59/555587859.db2.gz CQPFBUIPGULSFP-WJOKGBTCSA-N 0 0 460.649 6.390 50 30 JKEARN CCCC[S@@](=O)C[C@@H](O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000009993170 555587891 /nfs/dbraw/zinc/58/78/91/555587891.db2.gz GIMPLGQWWGYBJS-ICACTRECSA-N 0 0 464.656 5.598 50 30 JKEARN Cc1ccccc1COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020034840 555609546 /nfs/dbraw/zinc/60/95/46/555609546.db2.gz UEKIYVKPQNKSDI-UHFFFAOYSA-N 0 0 470.609 6.974 50 30 in-vitro JKEARN COc1ccc(C(C)N=Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc32)cc1OC ZINC000013756969 555610854 /nfs/dbraw/zinc/61/08/54/555610854.db2.gz WRILZEJWGRUBJC-IPPBACCNSA-N 0 0 467.356 6.457 50 30 JKEARN N#CC(C#N)=c1cc2c(c3ccccc31)=N[C@]13CCCC[C@@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23 ZINC000013763887 555612824 /nfs/dbraw/zinc/61/28/24/555612824.db2.gz SOSSTXKLKWXPIT-RWSVXVLSSA-N 0 0 490.610 6.202 50 30 JKEARN CC(C)CCOc1ccc(/C(CCC/C(=N/O)c2ccc(OCCC(C)C)cc2)=N\O)cc1 ZINC000013763786 555612904 /nfs/dbraw/zinc/61/29/04/555612904.db2.gz WXMAQAYMFCZBMA-UKDOXLPISA-N 0 0 454.611 6.764 50 30 JKEARN CCCCN1C(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000013770491 555614549 /nfs/dbraw/zinc/61/45/49/555614549.db2.gz LLIKZOZVOFMCEB-VWLOTQADSA-N 0 0 478.555 5.301 50 30 JKEARN COc1cccc(NCc2nnc(SCCOc3ccc(C#N)cc3)n2C2CCCCC2)c1 ZINC000010073011 555614881 /nfs/dbraw/zinc/61/48/81/555614881.db2.gz ZMPVUVVDMROXFG-UHFFFAOYSA-N 0 0 463.607 5.447 50 30 JKEARN CC(CO)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000013778120 555617413 /nfs/dbraw/zinc/61/74/13/555617413.db2.gz SEIYRZPTGWLSDY-URLYIPSOSA-N 0 0 479.624 5.106 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCCC)C2=O)cc1 ZINC000013800322 555621106 /nfs/dbraw/zinc/62/11/06/555621106.db2.gz NDINOHJXMGLTSW-MOHJPFBDSA-N 0 0 489.666 6.496 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccc(Cl)c1 ZINC000013805728 555623382 /nfs/dbraw/zinc/62/33/82/555623382.db2.gz VGOQBRAOSRFYRI-UHFFFAOYSA-N 0 0 460.990 6.182 50 30 JKEARN N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000013810460 555625461 /nfs/dbraw/zinc/62/54/61/555625461.db2.gz ZCAXLTVJBGHRHW-DEOSSOPVSA-N 0 0 467.617 5.145 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1Br ZINC000020068931 555625527 /nfs/dbraw/zinc/62/55/27/555625527.db2.gz BLQZMPZQMRUWRA-HXOBKFHXSA-N 0 0 466.375 5.374 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br ZINC000020068924 555625603 /nfs/dbraw/zinc/62/56/03/555625603.db2.gz BLQZMPZQMRUWRA-GAJHUEQPSA-N 0 0 466.375 5.374 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N ZINC000013810545 555625830 /nfs/dbraw/zinc/62/58/30/555625830.db2.gz JSRDAVDOPIOHGL-AYRHNUGRSA-N 0 0 493.746 6.270 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1 ZINC000020071895 555627909 /nfs/dbraw/zinc/62/79/09/555627909.db2.gz HBNRTKHPPVURIF-GSDHBNRESA-N 0 0 494.938 5.841 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@@H]3C=Cc4cc(Cl)ccc4N23)cc1 ZINC000020071889 555627933 /nfs/dbraw/zinc/62/79/33/555627933.db2.gz HBNRTKHPPVURIF-NXCFDTQHSA-N 0 0 494.938 5.841 50 30 JKEARN CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000020074851 555628234 /nfs/dbraw/zinc/62/82/34/555628234.db2.gz LWYHEIFJVRTKCQ-YPKYBTACSA-N 0 0 495.582 6.523 50 30 JKEARN CC(=O)Nc1ccc(/N=C/c2c(OS(=O)(=O)c3cccc4ccccc43)ccc3ccccc32)cc1 ZINC000020073659 555628260 /nfs/dbraw/zinc/62/82/60/555628260.db2.gz JHQWWBFIDDNJQK-NDZAJKAJSA-N 0 0 494.572 6.470 50 30 JKEARN COc1cc(/C=N/c2ccc(-c3ccc(OCc4ccccc4)cc3)cc2)cc(Br)c1O ZINC000020075029 555628504 /nfs/dbraw/zinc/62/85/04/555628504.db2.gz LWZNDZFCJKQJIT-STBIYBPSSA-N 0 0 488.381 7.160 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3c4ccccc4ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000020075057 555628525 /nfs/dbraw/zinc/62/85/25/555628525.db2.gz NBXGQRIPRMATFE-VJGNERBWSA-N 0 0 457.558 6.186 50 30 JKEARN O=C(/C=C/c1ccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1)c1ccccc1 ZINC000020075224 555628557 /nfs/dbraw/zinc/62/85/57/555628557.db2.gz AQLVUVCBBZEFDQ-LFIBNONCSA-N 0 0 490.471 6.084 50 30 JKEARN CCOc1ccc(N2C(=O)C[C@H](SC(=N[C@@H](C)Cc3ccccc3)Nc3ccccc3)C2=O)cc1 ZINC000020076613 555628575 /nfs/dbraw/zinc/62/85/75/555628575.db2.gz UBRNDKFXWOYZTA-CPJSRVTESA-N 0 0 487.625 5.359 50 30 JKEARN C=CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3Cl)nn2[C@H]1c1ccccc1 ZINC000013839263 555630991 /nfs/dbraw/zinc/63/09/91/555630991.db2.gz DHMHQFZPCDGVRY-FQEVSTJZSA-N 0 0 452.967 5.242 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1 ZINC000020090311 555631840 /nfs/dbraw/zinc/63/18/40/555631840.db2.gz NTYMMBAPZBBCOO-NRFANRHFSA-N 0 0 452.967 5.254 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4cccc(Cl)c4)nn3[C@@H](c3ccccc3[N+](=O)[O-])C12 ZINC000020089869 555631856 /nfs/dbraw/zinc/63/18/56/555631856.db2.gz LAJQAHBOLVWRRM-FQEVSTJZSA-N 0 0 467.938 5.154 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4cccc(Cl)c4)nn3[C@@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000020089929 555631902 /nfs/dbraw/zinc/63/19/02/555631902.db2.gz KFHNDYOSRZFTSQ-FQEVSTJZSA-N 0 0 467.938 5.154 50 30 JKEARN CCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 ZINC000013843174 555632397 /nfs/dbraw/zinc/63/23/97/555632397.db2.gz OJEQGIGTKVESKL-INIZCTEOSA-N 0 0 455.649 5.686 50 30 JKEARN CCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O ZINC000020103732 555635918 /nfs/dbraw/zinc/63/59/18/555635918.db2.gz WPTOULAYUPWJGA-UHFFFAOYSA-N 0 0 454.054 7.216 50 30 JKEARN O=C(Cn1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000013880915 555639416 /nfs/dbraw/zinc/63/94/16/555639416.db2.gz QLGAKMWZFGTPLF-YDZHTSKRSA-N 0 0 488.519 5.450 50 30 JKEARN O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000013881461 555639930 /nfs/dbraw/zinc/63/99/30/555639930.db2.gz GLOKEAOXGWAVPO-GZTJUZNOSA-N 0 0 482.314 6.695 50 30 JKEARN O=C1/C(=C/c2ccc(N3CCCC3)c(F)c2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 ZINC000013881368 555640073 /nfs/dbraw/zinc/64/00/73/555640073.db2.gz MKWBKTNNYMUMAJ-KHKDSSGWSA-N 0 0 451.567 5.209 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1c(Cl)cccc1Cl ZINC000013882014 555640257 /nfs/dbraw/zinc/64/02/57/555640257.db2.gz OVXKWKBIXORFIL-SANMLTNESA-N 0 0 491.418 7.450 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCCC)cc1 ZINC000013882098 555640284 /nfs/dbraw/zinc/64/02/84/555640284.db2.gz TYQZQOOJDJNSSL-LJAQVGFWSA-N 0 0 474.645 7.199 50 30 JKEARN Brc1cccc(/C=C/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1 ZINC000013892659 555640821 /nfs/dbraw/zinc/64/08/21/555640821.db2.gz OBGKIEKRPIUHPH-MLZQUUFASA-N 0 0 482.175 7.436 50 30 JKEARN N#Cc1c(NC(=O)c2cccc3ccccc32)n(C2CCCCC2)c(-c2ccccc2)c1-c1ccccc1 ZINC000013893053 555640976 /nfs/dbraw/zinc/64/09/76/555640976.db2.gz LBTASCJCICAWEE-UHFFFAOYSA-N 0 0 495.626 8.604 50 30 JKEARN C=CCc1ccc(OCCOc2ccc(/C=C3\C(=O)N(c4ccccc4)N=C3C)cc2OC)c(OC)c1 ZINC000013893302 555641229 /nfs/dbraw/zinc/64/12/29/555641229.db2.gz JFTZQBBYXMOUHN-BWAHOGKJSA-N 0 0 498.579 5.696 50 30 JKEARN O=C(Nc1ccc(N=CC2=CC(=[NH+][N-]c3ccc(Cl)cc3)C=CC2=O)cc1)c1ccccc1 ZINC000013894005 555641865 /nfs/dbraw/zinc/64/18/65/555641865.db2.gz DFPSVHQUYWFQFW-CKCDQAJMSA-N 0 0 454.917 7.464 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)ccc1O ZINC000013894444 555642164 /nfs/dbraw/zinc/64/21/64/555642164.db2.gz IZMJMSISBQSBDC-CTOFZRSPSA-N 0 0 462.615 6.616 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2cccc(OCc3ccccc3)c2)C1=O ZINC000013895108 555642493 /nfs/dbraw/zinc/64/24/93/555642493.db2.gz SOCVGDVMMZWPPK-HAHDFKILSA-N 0 0 491.996 6.463 50 30 JKEARN CCOc1ccc(C2=C(/C=N/N3CCCCC3)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000013895306 555642834 /nfs/dbraw/zinc/64/28/34/555642834.db2.gz WJUOGYXBZHCCRF-QVKATGLSSA-N 0 0 456.561 6.632 50 30 JKEARN COc1ccccc1NC(=NC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1nc(C)cc(C)n1 ZINC000013895926 555643142 /nfs/dbraw/zinc/64/31/42/555643142.db2.gz JQIQBDDPZDNGFC-UHFFFAOYSA-N 0 0 459.337 5.521 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCSc3ccc(Cl)cc3)c(OC)c2)SC1=S 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50 30 JKEARN C=CCn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1ccc2c(c1)OCO2 ZINC000020161323 555677376 /nfs/dbraw/zinc/67/73/76/555677376.db2.gz CNWJPXASONABDV-UHFFFAOYSA-N 0 0 452.536 5.415 50 30 JKEARN C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCc1csc(-c2ccccc2Cl)n1 ZINC000020161334 555677394 /nfs/dbraw/zinc/67/73/94/555677394.db2.gz XFNYRWLARVIGLO-UHFFFAOYSA-N 0 0 497.133 7.292 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000014077399 555680862 /nfs/dbraw/zinc/68/08/62/555680862.db2.gz SEYACWLRMDAUJR-QHCPKHFHSA-N 0 0 487.980 5.142 50 30 JKEARN Cc1cccc(N2CCN(C3=C(c4ccc(C(F)(F)F)cc4)C(=O)c4ccccc43)C[C@@H]2C)c1 ZINC000020178419 555684076 /nfs/dbraw/zinc/68/40/76/555684076.db2.gz NROWSKDYSJCDOK-IBGZPJMESA-N 0 0 462.515 6.289 50 30 JKEARN CC(C)CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020181747 555689124 /nfs/dbraw/zinc/68/91/24/555689124.db2.gz JETGCRSFFRVJRP-KRWDZBQOSA-N 0 0 488.451 5.481 50 30 JKEARN CCCN(CCC)S(=O)(=O)c1ccc2c(c1)c(/C=N/NC(=S)Nc1ccc(C)cc1)cn2CC ZINC000020183376 555690527 /nfs/dbraw/zinc/69/05/27/555690527.db2.gz WGWQNRFAJFHPKQ-YZSQISJMSA-N 0 0 499.706 5.101 50 30 JKEARN CCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c3ccccc3n2)c1 ZINC000020189881 555691167 /nfs/dbraw/zinc/69/11/67/555691167.db2.gz TXYHFQHQGMODJT-UHFFFAOYSA-N 0 0 453.567 6.365 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccccc2Cl)c(CC)s1 ZINC000020191220 555692354 /nfs/dbraw/zinc/69/23/54/555692354.db2.gz GIFQHYUVBWVJDW-VWLOTQADSA-N 0 0 486.033 6.074 50 30 JKEARN CCc1c(C)scc1C(=O)Nc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000020191690 555692744 /nfs/dbraw/zinc/69/27/44/555692744.db2.gz QSHGPEYEHFSUJB-AFUMVMLFSA-N 0 0 476.023 5.227 50 30 JKEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000014128932 555698192 /nfs/dbraw/zinc/69/81/92/555698192.db2.gz XPQDTDNENYVVIT-CQSZACIVSA-N 0 0 469.661 5.069 50 30 JKEARN C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3F)n2)nnc1-c1ccncc1 ZINC000014182908 555724115 /nfs/dbraw/zinc/72/41/15/555724115.db2.gz UWCGAARNCHQWEZ-UHFFFAOYSA-N 0 0 466.567 5.099 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000020235526 555728054 /nfs/dbraw/zinc/72/80/54/555728054.db2.gz PZNRPQPRYKVIOC-XDHUDOTRSA-N 0 0 485.502 5.639 50 30 JKEARN C=CCn1c(SCc2cc(OC)c(Br)cc2OC)nnc1-c1ccccc1OC ZINC000014200733 555732350 /nfs/dbraw/zinc/73/23/50/555732350.db2.gz RMFUBMHBOBUPHK-UHFFFAOYSA-N 0 0 476.396 5.212 50 30 JKEARN CCCN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 ZINC000020255107 555743849 /nfs/dbraw/zinc/74/38/49/555743849.db2.gz FGZSTVBADKWXAE-MGYAYREDSA-N 0 0 475.224 5.973 50 30 JKEARN Clc1ccc(-c2csc(N=NCc3ccc(OCc4ccc(Br)cc4)cc3)n2)cc1 ZINC000014257471 555757059 /nfs/dbraw/zinc/75/70/59/555757059.db2.gz DQWQTRVTKMPCBB-LGJNPRDNSA-N 0 0 498.833 7.251 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000020293463 555762225 /nfs/dbraw/zinc/76/22/25/555762225.db2.gz FYBONLHPNXWSLB-OSWQYVSFSA-N 0 0 495.666 5.554 50 30 JKEARN Cc1c(Cl)cccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000020295658 555763875 /nfs/dbraw/zinc/76/38/75/555763875.db2.gz SYCRRQLDZUKVNQ-AREMUKBSSA-N 0 0 461.949 5.860 50 30 JKEARN C=CCn1c2nnc(SCc3ccccc3)n2c2sc3c(c2c1=O)CCN(Cc1ccccc1)C3 ZINC000020310331 555768328 /nfs/dbraw/zinc/76/83/28/555768328.db2.gz CYQOUIDQYSMJTN-UHFFFAOYSA-N 0 0 499.665 5.142 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2 ZINC000020322832 555771040 /nfs/dbraw/zinc/77/10/40/555771040.db2.gz FIRGYOSBDYNSBK-KPURRNSFSA-N 0 0 497.566 5.939 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2cccs2)cc1 ZINC000020322871 555771062 /nfs/dbraw/zinc/77/10/62/555771062.db2.gz BKLBOQKPGQUKTD-HFJWLAOPSA-N 0 0 475.566 5.455 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)C2=C(CCCC2=O)N1 ZINC000020323646 555772028 /nfs/dbraw/zinc/77/20/28/555772028.db2.gz AAEZKSQJJOVEJY-MUUNZHRXSA-N 0 0 482.555 6.011 50 30 JKEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)c1 ZINC000020345236 555779321 /nfs/dbraw/zinc/77/93/21/555779321.db2.gz QMECHBGXCXYHLL-UDWIEESQSA-N 0 0 453.361 6.218 50 30 JKEARN C=CCn1c(COc2cc(C)cc(C)c2)nnc1SCc1csc(-c2ccccc2Cl)n1 ZINC000020345455 555779629 /nfs/dbraw/zinc/77/96/29/555779629.db2.gz OERRIKPNJROWGJ-UHFFFAOYSA-N 0 0 483.062 6.729 50 30 JKEARN C=CCN(CC=C)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 ZINC000014358047 555797251 /nfs/dbraw/zinc/79/72/51/555797251.db2.gz WINAVZYYCCJSDK-CCEZHUSRSA-N 0 0 467.525 5.043 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1 ZINC000014358879 555797800 /nfs/dbraw/zinc/79/78/00/555797800.db2.gz NFVAZMXNDNFVDB-UHFFFAOYSA-N 0 0 499.076 5.668 50 30 JKEARN COc1ccccc1[C@H]1c2c(C)nn(-c3ccc(Cl)c(Cl)c3)c2NC2=C1C(=O)CC(C)(C)C2 ZINC000014361072 555799347 /nfs/dbraw/zinc/79/93/47/555799347.db2.gz CHGGWYRETAGSQJ-QHCPKHFHSA-N 0 0 482.411 6.697 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OC)c(CSc3nc(C(F)F)cc(C)c3C#N)c2)SC1=S ZINC000020568671 555821995 /nfs/dbraw/zinc/82/19/95/555821995.db2.gz VQASAERKXUVWFI-NVMNQCDNSA-N 0 0 491.610 5.721 50 30 JKEARN Cc1nn(CSc2nc(C(F)(F)F)cc(-c3ccc(F)cc3)c2C#N)c(C)c1[N+](=O)[O-] ZINC000020602361 555843398 /nfs/dbraw/zinc/84/33/98/555843398.db2.gz DRAVGMUDLGHJFZ-UHFFFAOYSA-N 0 0 451.405 5.250 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2F)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@H]21 ZINC000021946814 555857469 /nfs/dbraw/zinc/85/74/69/555857469.db2.gz UDQCMSWIODIZQQ-BITVEADBSA-N 0 0 477.583 6.013 50 30 JKEARN N#Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000015019002 555859653 /nfs/dbraw/zinc/85/96/53/555859653.db2.gz BFRJOEWEIXMXAN-UHFFFAOYSA-N 0 0 492.560 6.190 50 30 JKEARN N#Cc1ccccc1CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F ZINC000012136726 555914149 /nfs/dbraw/zinc/91/41/49/555914149.db2.gz IBRPVKGFAGPKOQ-UHFFFAOYSA-N 0 0 457.525 5.436 50 30 JKEARN Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)o2)cc1 ZINC000022357772 555925236 /nfs/dbraw/zinc/92/52/36/555925236.db2.gz VEKAKMSBDSCMHR-UHFFFAOYSA-N 0 0 462.553 5.147 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccccc2Cl)o1 ZINC000012284813 555949005 /nfs/dbraw/zinc/94/90/05/555949005.db2.gz RPTIAOGEGMSJDJ-PKNBQFBNSA-N 0 0 453.719 7.519 50 30 JKEARN Cc1ccc(-c2ccc(C(=O)/C=C/c3ccc(-c4ccc(Br)cc4)o3)o2)cc1Cl ZINC000012284807 555949054 /nfs/dbraw/zinc/94/90/54/555949054.db2.gz BQASCPXVKAHVCD-CSKARUKUSA-N 0 0 467.746 7.827 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3cccc(Cl)c3Cl)C3=C1CCCC3=O)CCCCCC2 ZINC000012428399 555979905 /nfs/dbraw/zinc/97/99/05/555979905.db2.gz XDDBXSDCSIZKEW-QGZVFWFLSA-N 0 0 499.463 7.113 50 30 JKEARN Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCN(C)CC3)/C2=N/c2c(C)cc(C)cc2C)cc1 ZINC000022937255 555990065 /nfs/dbraw/zinc/99/00/65/555990065.db2.gz KVYSPCBCBJHIHJ-QWRSWDFSSA-N 0 0 472.677 5.564 50 30 JKEARN Cc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@H](c3cccs3)C2)o1 ZINC000012532757 556003928 /nfs/dbraw/zinc/00/39/28/556003928.db2.gz JXTCCHNSABKZQI-IBGZPJMESA-N 0 0 450.589 5.311 50 30 JKEARN Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N[C@](C)(C#N)C(C)C ZINC000012542474 556017712 /nfs/dbraw/zinc/01/77/12/556017712.db2.gz QGJQXJYCNFWROC-XMMPIXPASA-N 0 0 453.011 5.648 50 30 JKEARN COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2 ZINC000023153758 556024426 /nfs/dbraw/zinc/02/44/26/556024426.db2.gz CFGITCNINYMEPB-UHFFFAOYSA-N 0 0 453.567 5.592 50 30 JKEARN C[C@H](Sc1nnc(-c2ccccc2F)n1C1CCCCC1)C(=O)N(CCC#N)c1ccccc1 ZINC000012549952 556030284 /nfs/dbraw/zinc/03/02/84/556030284.db2.gz KGDPEGKSGXBQKK-IBGZPJMESA-N 0 0 477.609 6.017 50 30 JKEARN C[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N ZINC000012549999 556030649 /nfs/dbraw/zinc/03/06/49/556030649.db2.gz GDHQDLBMXQIHLW-KRWDZBQOSA-N 0 0 457.534 5.123 50 30 JKEARN COC(=O)[C@H](c1ccccc1F)[C@@H]1C=C[C@H](NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000023314718 556040273 /nfs/dbraw/zinc/04/02/73/556040273.db2.gz FODNEONSOZUCPZ-GFJSAUFNSA-N 0 0 489.387 5.495 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3c(C)nn(-c4nc5ccccc5s4)c3NC3=C2C(=O)CCC3)cc1 ZINC000012555256 556040409 /nfs/dbraw/zinc/04/04/09/556040409.db2.gz ASTKLSQBCCGYOG-VWLOTQADSA-N 0 0 483.641 6.201 50 30 JKEARN Cc1cccc(CO[C@H](CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335020 556044210 /nfs/dbraw/zinc/04/42/10/556044210.db2.gz DITSWZCUAJYKKV-HHHXNRCGSA-N 0 0 474.004 5.236 50 30 JKEARN Cc1cccc(-n2c(SCC(=O)N(CCC#N)Cc3ccco3)nnc2-c2ccc(Cl)cc2)c1 ZINC000012557871 556046434 /nfs/dbraw/zinc/04/64/34/556046434.db2.gz VXWHGERIUGUYDQ-UHFFFAOYSA-N 0 0 492.004 5.524 50 30 JKEARN N#Cc1cccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccccc3Cl)cc2)c1 ZINC000023432833 556056583 /nfs/dbraw/zinc/05/65/83/556056583.db2.gz QUZPUEBTVPODIM-HCGNOCCLSA-N 0 0 489.040 6.719 50 30 JKEARN CCCCOc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012562531 556056703 /nfs/dbraw/zinc/05/67/03/556056703.db2.gz BIEDKFCJADKAJP-SANMLTNESA-N 0 0 455.602 6.560 50 30 JKEARN C=C(C)c1cccc(C(C)(C)NC(=O)NCCNC(=O)NC(C)(C)c2cccc(C(=C)C)c2)c1 ZINC000012562960 556057676 /nfs/dbraw/zinc/05/76/76/556057676.db2.gz ORWLAXBSGFTNRD-UHFFFAOYSA-N 0 0 462.638 5.522 50 30 JKEARN Cc1nn(-c2nc3ccccc3s2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012563094 556057693 /nfs/dbraw/zinc/05/76/93/556057693.db2.gz GNODIPDGVTVJOX-QFIPXVFZSA-N 0 0 475.017 6.644 50 30 JKEARN O=C(Nc1ccc(-c2onc3c2CCc2ccccc2-3)cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000023435586 556058035 /nfs/dbraw/zinc/05/80/35/556058035.db2.gz OOWOJMRQEJNFSL-UHFFFAOYSA-N 0 0 458.333 5.879 50 30 JKEARN COC(=O)c1ccc([C@H]2c3c(C)nn(-c4nc5ccccc5s4)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012563196 556058068 /nfs/dbraw/zinc/05/80/68/556058068.db2.gz XAQTXNIIFDVZSY-QHCPKHFHSA-N 0 0 498.608 5.778 50 30 JKEARN C=CCO[C@@H](CN1CCN(C(=O)c2c(C)onc2-c2ccccc2Cl)CC1)c1cccc(OC)c1 ZINC000023441184 556060373 /nfs/dbraw/zinc/06/03/73/556060373.db2.gz SDHJZNSZHDXGAQ-DEOSSOPVSA-N 0 0 496.007 5.014 50 30 JKEARN C=CCNC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC(=O)c1ccccc1 ZINC000012564785 556061156 /nfs/dbraw/zinc/06/11/56/556061156.db2.gz DIDQYJRCMKUZIG-XIEYBQDHSA-N 0 0 482.971 5.266 50 30 JKEARN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(c2nc(-c3ccccc3F)no2)CC1 ZINC000023443758 556061504 /nfs/dbraw/zinc/06/15/04/556061504.db2.gz RKNFQDKWVGHGTG-UHFFFAOYSA-N 0 0 487.375 5.933 50 30 JKEARN Cc1cc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c(C)n1Cc1ccco1 ZINC000012564969 556061542 /nfs/dbraw/zinc/06/15/42/556061542.db2.gz WFZGKPXTQWOXDG-UHFFFAOYSA-N 0 0 454.555 5.702 50 30 JKEARN CCc1ccc(NC(=NCc2ccc(OC)cc2)SCC(=O)Nc2c(C)cc(C)cc2C)cc1 ZINC000012565249 556062211 /nfs/dbraw/zinc/06/22/11/556062211.db2.gz ZOYQJNVJHOVHEI-UHFFFAOYSA-N 0 0 475.658 6.332 50 30 JKEARN N#Cc1ccc(CSc2nnc(CSc3nc4ccccc4s3)n2Cc2ccccc2)cc1 ZINC000012565520 556062769 /nfs/dbraw/zinc/06/27/69/556062769.db2.gz BSXVWBKSHGEDBD-UHFFFAOYSA-N 0 0 485.663 6.392 50 30 JKEARN Cc1cc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)n2c3ccccc3nc2c1C#N ZINC000012565584 556062953 /nfs/dbraw/zinc/06/29/53/556062953.db2.gz RFAIHHBPTIXGFW-UHFFFAOYSA-N 0 0 456.615 6.645 50 30 JKEARN CCCC[C@@H](NC(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1)C(=O)OC ZINC000023446112 556062919 /nfs/dbraw/zinc/06/29/19/556062919.db2.gz NRNBZZIESJEQEH-HHHXNRCGSA-N 0 0 485.628 5.608 50 30 JKEARN O=S(=O)(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(c2c[nH]c3ccc(F)cc32)CC1 ZINC000023452337 556066564 /nfs/dbraw/zinc/06/65/64/556066564.db2.gz JMVFNFAPUUVREY-UHFFFAOYSA-N 0 0 494.432 5.913 50 30 JKEARN CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023455340 556068370 /nfs/dbraw/zinc/06/83/70/556068370.db2.gz XDSGKQUHCXTEGV-MYUZEXMDSA-N 0 0 474.582 5.281 50 30 JKEARN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCc2ccccc2[C@@H]1c1ccccc1F ZINC000023456175 556069067 /nfs/dbraw/zinc/06/90/67/556069067.db2.gz VMKREYPWUKGOJR-OAQYLSRUSA-N 0 0 467.384 6.651 50 30 JKEARN CCOC(=O)c1c(NC(=O)[C@@H](CC)c2ccccc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023458100 556070270 /nfs/dbraw/zinc/07/02/70/556070270.db2.gz LDCGHCXTKUYNQL-RBTNQOKQSA-N 0 0 472.610 6.007 50 30 JKEARN CCOC(=O)c1c(NC(=O)[C@@H](CC)c2ccccc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023458094 556070325 /nfs/dbraw/zinc/07/03/25/556070325.db2.gz LDCGHCXTKUYNQL-KMRXNPHXSA-N 0 0 472.610 6.007 50 30 JKEARN Cc1cccc(C)c1/N=C1\N=C(SCC(N)=O)N(c2ccccc2Cl)C12CCCCC2 ZINC000023467616 556073603 /nfs/dbraw/zinc/07/36/03/556073603.db2.gz IUEHOOLRKAPVIL-QYQHSDTDSA-N 0 0 455.027 5.784 50 30 JKEARN CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000012574565 556074519 /nfs/dbraw/zinc/07/45/19/556074519.db2.gz VYPXWTVSSRQWNS-OGLMXYFKSA-N 0 0 456.550 5.479 50 30 JKEARN Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000012579161 556078111 /nfs/dbraw/zinc/07/81/11/556078111.db2.gz LIJYMJQLEFECGQ-DEOSSOPVSA-N 0 0 499.964 7.541 50 30 JKEARN C=CCn1c(COc2ccccc2F)nnc1SCc1csc(-c2ccc(OC)c(OC)c2)n1 ZINC000023638569 556080976 /nfs/dbraw/zinc/08/09/76/556080976.db2.gz DYVDRDCSTPIPME-UHFFFAOYSA-N 0 0 498.605 5.615 50 30 JKEARN Cc1nn(-c2cccc(C)c2)c2c1[C@@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000012583692 556081345 /nfs/dbraw/zinc/08/13/45/556081345.db2.gz SLBVMNUPFYCLAB-JOCHJYFZSA-N 0 0 466.412 6.997 50 30 JKEARN Cc1nn(-c2cccc(C)c2)c2c1[C@H](c1cccc(Br)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012584149 556081650 /nfs/dbraw/zinc/08/16/50/556081650.db2.gz JIWNNJLZQKGSIE-QHCPKHFHSA-N 0 0 476.418 6.452 50 30 JKEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2C#N)c1 ZINC000012585792 556083415 /nfs/dbraw/zinc/08/34/15/556083415.db2.gz UDZKTFYOPBHKOK-UHFFFAOYSA-N 0 0 486.471 5.178 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S/C2=N\c2ccc(F)cc2)cc1 ZINC000012628465 556093001 /nfs/dbraw/zinc/09/30/01/556093001.db2.gz LPFMMAVBNQLAOC-DCBAJMHUSA-N 0 0 497.979 5.648 50 30 JKEARN Cc1cc(C)c(NC(=O)CSc2nc(CCc3ccccc3)c3c(c2C#N)CCCC3)c(C)c1 ZINC000012641297 556096340 /nfs/dbraw/zinc/09/63/40/556096340.db2.gz IRGGMHLTULNUKP-UHFFFAOYSA-N 0 0 469.654 6.273 50 30 JKEARN COc1ccc(OC)c(NC(=O)CSc2nc3c(c(-c4ccc(Cl)cc4)c2C#N)CCCC3)c1 ZINC000012659660 556100455 /nfs/dbraw/zinc/10/04/55/556100455.db2.gz UMYBBORBWMMJMM-UHFFFAOYSA-N 0 0 494.016 5.900 50 30 JKEARN C=CCn1c(SCC(=O)N[C@H](c2ccccc2)c2ccc(OC)cc2)nnc1-c1ccoc1C ZINC000012738847 556107135 /nfs/dbraw/zinc/10/71/35/556107135.db2.gz PFLJGSXGIGQJAB-XMMPIXPASA-N 0 0 474.586 5.039 50 30 JKEARN C=C(C)CSc1nnc(SCC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)s1 ZINC000012738811 556107223 /nfs/dbraw/zinc/10/72/23/556107223.db2.gz XZHQQDOFXIKZTH-UHFFFAOYSA-N 0 0 457.668 5.046 50 30 JKEARN CCCC[C@H](CC)Cn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012760682 556109280 /nfs/dbraw/zinc/10/92/80/556109280.db2.gz ZPKDUIKXEJGTLP-KRWDZBQOSA-N 0 0 470.533 5.833 50 30 JKEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N[C@H](c1cccs1)c1ccccc1 ZINC000012762383 556109624 /nfs/dbraw/zinc/10/96/24/556109624.db2.gz WIOIUCDLDRIFKO-QFIPXVFZSA-N 0 0 482.030 5.295 50 30 JKEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 ZINC000023968734 556109702 /nfs/dbraw/zinc/10/97/02/556109702.db2.gz OEABVVBTARWKTO-UHFFFAOYSA-N 0 0 457.918 5.178 50 30 JKEARN Cc1cccc(C)c1-n1c(S[C@H](C)C(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000012764844 556109732 /nfs/dbraw/zinc/10/97/32/556109732.db2.gz YZMKHOARBWABKV-OAQYLSRUSA-N 0 0 482.609 5.430 50 30 JKEARN CCOc1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccc(C)cc2)nc2ccccc2c1=O ZINC000012773898 556110819 /nfs/dbraw/zinc/11/08/19/556110819.db2.gz JDZGVMOGEBFVGV-UHFFFAOYSA-N 0 0 498.608 5.132 50 30 JKEARN C=CCN(C(=O)CSc1nncn1CC)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000012787901 556112957 /nfs/dbraw/zinc/11/29/57/556112957.db2.gz ZUAQHJGESKSSSS-UHFFFAOYSA-N 0 0 454.408 5.040 50 30 JKEARN C=CCn1c(SCC(=O)N(CC)Cc2ccccc2)nnc1-c1ccc(Cl)cc1Cl ZINC000012788139 556112984 /nfs/dbraw/zinc/11/29/84/556112984.db2.gz IQKZKSLVZVZAIE-UHFFFAOYSA-N 0 0 461.418 5.579 50 30 JKEARN C=CCSc1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC=C ZINC000012793654 556113641 /nfs/dbraw/zinc/11/36/41/556113641.db2.gz RUMAFKDZFSEDAY-UHFFFAOYSA-N 0 0 458.008 5.245 50 30 JKEARN C=CCn1c(SCC(=O)N[C@H](Cc2ccccc2)c2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000012808359 556115174 /nfs/dbraw/zinc/11/51/74/556115174.db2.gz AKIWBCMBRSJVKK-RUZDIDTESA-N 0 0 484.625 5.332 50 30 JKEARN C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 ZINC000012818516 556115591 /nfs/dbraw/zinc/11/55/91/556115591.db2.gz KKPISEZXLHGDND-HXUWFJFHSA-N 0 0 497.020 5.012 50 30 JKEARN CC(C)(C)c1ccc(CO/N=C/c2cc3ccccc3nc2SCc2ccc(Cl)cc2)cc1 ZINC000012855985 556117852 /nfs/dbraw/zinc/11/78/52/556117852.db2.gz VABRBZAXGJALRY-OCSSWDANSA-N 0 0 475.057 8.029 50 30 JKEARN COc1cc(OC)cc([C@@H]2[C@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000016034183 556118245 /nfs/dbraw/zinc/11/82/45/556118245.db2.gz GXOKDNKZGJKLEZ-OYUWMTPXSA-N 0 0 479.511 5.127 50 30 JKEARN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccs1 ZINC000016034452 556118257 /nfs/dbraw/zinc/11/82/57/556118257.db2.gz SLIIEPATBUXUAY-MKAONMCLSA-N 0 0 465.622 6.061 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000016034288 556118342 /nfs/dbraw/zinc/11/83/42/556118342.db2.gz RAOSMWNARABGBG-NXCFDTQHSA-N 0 0 465.940 5.633 50 30 JKEARN C[C@@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CCCC5)c(N)c3c(C(F)(F)F)c2C1 ZINC000012857702 556118427 /nfs/dbraw/zinc/11/84/27/556118427.db2.gz QBFHWZUOCKTSTO-SNVBAGLBSA-N 0 0 490.576 6.086 50 30 JKEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000016035511 556118991 /nfs/dbraw/zinc/11/89/91/556118991.db2.gz NRNINQUDBWVTOW-UHFFFAOYSA-N 0 0 479.561 6.130 50 30 JKEARN COc1cccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@H]3C2(C#N)C#N)c1 ZINC000016037344 556119995 /nfs/dbraw/zinc/11/99/95/556119995.db2.gz IXRGUVZGMXKROK-JBOQNHBVSA-N 0 0 481.555 6.133 50 30 JKEARN N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccccc1OCc1ccccc1Cl ZINC000016038017 556120280 /nfs/dbraw/zinc/12/02/80/556120280.db2.gz RVKXCMFBIQAVFU-RMGMFNACSA-N 0 0 471.000 6.451 50 30 JKEARN C=C(C)CSc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)s1 ZINC000012867241 556120517 /nfs/dbraw/zinc/12/05/17/556120517.db2.gz ZFQGIJCFEBVOJJ-UHFFFAOYSA-N 0 0 474.608 5.329 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 ZINC000016041120 556121523 /nfs/dbraw/zinc/12/15/23/556121523.db2.gz MZBVEIDYCNWRKM-RQMUNXDHSA-N 0 0 477.645 6.436 50 30 JKEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(F)cc2F)c1 ZINC000012890590 556124977 /nfs/dbraw/zinc/12/49/77/556124977.db2.gz DVNVWQMZOGLCNR-UHFFFAOYSA-N 0 0 492.931 5.260 50 30 JKEARN C=C(C)CSc1nnc(SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)s1 ZINC000012903340 556125977 /nfs/dbraw/zinc/12/59/77/556125977.db2.gz LVSRYBHDTUNTGN-UHFFFAOYSA-N 0 0 469.082 5.638 50 30 JKEARN O=C1/C(=C/c2cccc3ccccc23)CN(Cc2ccccc2)C/C1=C\c1cccc2ccccc12 ZINC000024203702 556127014 /nfs/dbraw/zinc/12/70/14/556127014.db2.gz PWFFCYOZVZXQKT-OQIGUVFWSA-N 0 0 465.596 7.545 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(C)c(C)c1 ZINC000016185229 556127986 /nfs/dbraw/zinc/12/79/86/556127986.db2.gz SJANDHKNONKCDM-JXAXBCJLSA-N 0 0 458.052 6.731 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000016212732 556129210 /nfs/dbraw/zinc/12/92/10/556129210.db2.gz PZAHWHZVEBIDPL-VWLOTQADSA-N 0 0 481.589 5.187 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016247497 556130851 /nfs/dbraw/zinc/13/08/51/556130851.db2.gz OAJOKWKJRMSCEZ-JOCHJYFZSA-N 0 0 451.906 5.500 50 30 JKEARN COc1ccc(N(C(C)=O)c2nc(/C=C/C(=O)c3cccc(Br)c3)cs2)cc1 ZINC000012913942 556132631 /nfs/dbraw/zinc/13/26/31/556132631.db2.gz PAYACBHLTAPTTE-IZZDOVSWSA-N 0 0 457.349 5.495 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(C)no2)c1 ZINC000024502493 556132701 /nfs/dbraw/zinc/13/27/01/556132701.db2.gz XSDOOZBMUKDZDP-UHFFFAOYSA-N 0 0 481.357 5.028 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCCC(=O)Nc1ccccc1Cl ZINC000016400215 556137832 /nfs/dbraw/zinc/13/78/32/556137832.db2.gz ASVCHCJPAOFDCW-UHFFFAOYSA-N 0 0 479.886 6.552 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 ZINC000016425891 556138657 /nfs/dbraw/zinc/13/86/57/556138657.db2.gz NOCIVJAAFPCHFW-UHFFFAOYSA-N 0 0 471.504 5.995 50 30 JKEARN O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S/C(=N\c2ccccc2)N1C1CCCCC1 ZINC000016451050 556139773 /nfs/dbraw/zinc/13/97/73/556139773.db2.gz IUBSAXSLXLFJAK-IRTIDOPGSA-N 0 0 496.554 7.902 50 30 JKEARN O=C1/C(=C/c2cc3c(cc2Br)OCO3)S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000016451083 556139785 /nfs/dbraw/zinc/13/97/85/556139785.db2.gz LAYXALAVYXYFGQ-IKQKJRAVSA-N 0 0 485.403 6.115 50 30 JKEARN O=C1N/C(=N/c2ccccc2)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl ZINC000016451057 556139799 /nfs/dbraw/zinc/13/97/99/556139799.db2.gz HRRMPVMNAZGWLF-BKUYFWCQSA-N 0 0 499.817 6.573 50 30 JKEARN Cn1c2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n(-c2ccc(C(C)(C)C#N)cc2)c1=O ZINC000024760115 556151267 /nfs/dbraw/zinc/15/12/67/556151267.db2.gz JOGKUKXHTYWRGZ-UHFFFAOYSA-N 0 0 469.548 5.894 50 30 investigational JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000016713724 556154519 /nfs/dbraw/zinc/15/45/19/556154519.db2.gz QKYNMROJBZMIRX-HHHXNRCGSA-N 0 0 485.580 5.361 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000016713710 556154680 /nfs/dbraw/zinc/15/46/80/556154680.db2.gz CDSQNKHXRGWTLN-RUZDIDTESA-N 0 0 474.532 5.342 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(OCC)c2)cc1 ZINC000016734364 556155670 /nfs/dbraw/zinc/15/56/70/556155670.db2.gz KZOHMHPJKNOPOQ-XMMPIXPASA-N 0 0 459.498 5.022 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000016734804 556155878 /nfs/dbraw/zinc/15/58/78/556155878.db2.gz LDPKOZPHDNLDGC-RUZDIDTESA-N 0 0 482.561 5.501 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc4ccccc43)ccc2O1 ZINC000016750473 556156851 /nfs/dbraw/zinc/15/68/51/556156851.db2.gz APRXQKDSQFNQJP-MYUZEXMDSA-N 0 0 476.532 5.337 50 30 JKEARN COc1cccc(CN=Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)c1OC ZINC000016751371 556157535 /nfs/dbraw/zinc/15/75/35/556157535.db2.gz NJZYWIVWXFDZNC-JFLMPSFJSA-N 0 0 476.533 5.665 50 30 JKEARN Cc1ccc(C(=O)O/N=C(\c2ccc(Br)cc2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000012954460 556161094 /nfs/dbraw/zinc/16/10/94/556161094.db2.gz AOMRXCRQHNMSFF-MYYIXICXSA-N 0 0 468.778 6.776 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000016805688 556161639 /nfs/dbraw/zinc/16/16/39/556161639.db2.gz DPAQOVMQXXUAHN-QFIPXVFZSA-N 0 0 466.896 5.051 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)O/N=C1\CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000012957013 556161967 /nfs/dbraw/zinc/16/19/67/556161967.db2.gz QHFFRDLAQMDRJD-VFJBASBCSA-N 0 0 466.372 5.784 50 30 JKEARN O=[N+]([O-])c1ccc(CO/N=C(\c2ccc(Br)cc2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012957709 556162305 /nfs/dbraw/zinc/16/23/05/556162305.db2.gz GMRXPKUBGDDUFO-KVMWSYRPSA-N 0 0 485.765 6.735 50 30 JKEARN N#Cc1c(Sc2cccc(C(F)(F)F)c2)nc(SCc2ccccc2)nc1-c1ccccc1 ZINC000012960120 556162588 /nfs/dbraw/zinc/16/25/88/556162588.db2.gz ZQNZNJWEDPXREB-UHFFFAOYSA-N 0 0 479.552 7.478 50 30 JKEARN O=S(=O)(c1ccccc1)[C@@H](/C=N/OCc1cccc(Cl)c1Cl)c1ccc(Cl)nc1 ZINC000012960391 556162940 /nfs/dbraw/zinc/16/29/40/556162940.db2.gz JNPBNOYYSRMNCZ-SAMQYFKISA-N 0 0 469.777 5.759 50 30 JKEARN Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2cccc(Cl)c2)cc1 ZINC000012960546 556162967 /nfs/dbraw/zinc/16/29/67/556162967.db2.gz MACMXTJCKURBHM-JVCXMKTPSA-N 0 0 461.392 7.708 50 30 JKEARN Cc1c(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)c2oc1-c1ccccc1 ZINC000012975146 556167197 /nfs/dbraw/zinc/16/71/97/556167197.db2.gz NKZYLRNXYNUXGW-UHFFFAOYSA-N 0 0 472.884 5.089 50 30 JKEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 ZINC000016890283 556170960 /nfs/dbraw/zinc/17/09/60/556170960.db2.gz HDYDKQHOKXTUCU-UHFFFAOYSA-N 0 0 489.622 5.578 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000025075947 556178751 /nfs/dbraw/zinc/17/87/51/556178751.db2.gz MSLFHIPYNMQIMS-NDEPHWFRSA-N 0 0 499.651 7.478 50 30 JKEARN C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCC5)o3)cc2C1 ZINC000012987609 556182128 /nfs/dbraw/zinc/18/21/28/556182128.db2.gz MEYFXZZXLNPJNY-LLVKDONJSA-N 0 0 456.618 5.076 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000016944998 556182812 /nfs/dbraw/zinc/18/28/12/556182812.db2.gz CEGNZMRYZYVPJT-DCFHFQCYSA-N 0 0 453.498 5.515 50 30 JKEARN Cc1ccc(Nc2cc(Oc3ccc(C(C)(C)C)cc3)c3noc4c3c2C(=O)c2ccccc2-4)c(C)c1 ZINC000016945772 556182879 /nfs/dbraw/zinc/18/28/79/556182879.db2.gz DLOWDYHWNLHTOE-INKHBPHZSA-N 0 0 488.587 8.155 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCCc3cccs3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025144162 556182890 /nfs/dbraw/zinc/18/28/90/556182890.db2.gz ATYQFUPYKXNGNT-UHFFFAOYSA-N 0 0 467.638 6.180 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1ccccc1F ZINC000016946639 556183268 /nfs/dbraw/zinc/18/32/68/556183268.db2.gz UPYGBTBNPWXBAV-NDEPHWFRSA-N 0 0 488.990 6.865 50 30 JKEARN CCc1ccc(Cn2ccc3c2ccc(OC(=O)N(CC)CC)c3-c2ccc(C#N)cc2)cc1 ZINC000025145428 556184129 /nfs/dbraw/zinc/18/41/29/556184129.db2.gz UUAJJOPMKYSZJM-UHFFFAOYSA-N 0 0 451.570 6.631 50 30 JKEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)cc1 ZINC000016953608 556184516 /nfs/dbraw/zinc/18/45/16/556184516.db2.gz GEWORYGYIOWQAM-HXUWFJFHSA-N 0 0 463.534 5.187 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(OC)cc2)c1-c1ccc(C#N)cc1 ZINC000025146289 556184775 /nfs/dbraw/zinc/18/47/75/556184775.db2.gz UVVANHQXLXYXGS-UHFFFAOYSA-N 0 0 453.542 6.077 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C#N)c2)c1-c1ccc(OC)cc1 ZINC000025146949 556185637 /nfs/dbraw/zinc/18/56/37/556185637.db2.gz OFFPEJGZMJIONE-UHFFFAOYSA-N 0 0 453.542 6.077 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCc3cc(F)cc(F)c3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025148259 556187061 /nfs/dbraw/zinc/18/70/61/556187061.db2.gz OSSFORKDDFKKMY-UHFFFAOYSA-N 0 0 483.562 6.354 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)N3CCc4ccccc4C3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025148811 556188084 /nfs/dbraw/zinc/18/80/84/556188084.db2.gz AZRVOUOCFDCDOK-UHFFFAOYSA-N 0 0 473.620 6.345 50 30 JKEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3ccccc3Cl)nc2NC2=C1C(=O)CCC2 ZINC000016973149 556192548 /nfs/dbraw/zinc/19/25/48/556192548.db2.gz SGNKFLACYKTSMG-FQEVSTJZSA-N 0 0 479.989 5.701 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(Cl)c2F)c1-c1ccc(C#N)cc1 ZINC000025152170 556193057 /nfs/dbraw/zinc/19/30/57/556193057.db2.gz XINOTBRINHJTSR-UHFFFAOYSA-N 0 0 475.951 6.861 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)cc(F)c2F)c1-c1ccc(C#N)cc1 ZINC000025153852 556194563 /nfs/dbraw/zinc/19/45/63/556194563.db2.gz BULUKRNLGLMOFS-UHFFFAOYSA-N 0 0 477.486 6.486 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2c(F)cc(F)cc2F)c1-c1ccc(C#N)cc1 ZINC000025153969 556194861 /nfs/dbraw/zinc/19/48/61/556194861.db2.gz WURMWAXICUYBLJ-UHFFFAOYSA-N 0 0 477.486 6.486 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C#N)cc2)c1-c1ccc(OC)c(OC)c1 ZINC000025154500 556195467 /nfs/dbraw/zinc/19/54/67/556195467.db2.gz LLWCQJBNYQSOHG-UHFFFAOYSA-N 0 0 483.568 6.086 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000013004138 556196219 /nfs/dbraw/zinc/19/62/19/556196219.db2.gz RPQBTFZMCXSORH-CYBMUJFWSA-N 0 0 476.570 5.345 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1cccc(Br)c1 ZINC000016993738 556197958 /nfs/dbraw/zinc/19/79/58/556197958.db2.gz CYEXUPQWMKTORV-FQEVSTJZSA-N 0 0 465.351 5.346 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@@H]2c1ccccc1 ZINC000016994538 556199094 /nfs/dbraw/zinc/19/90/94/556199094.db2.gz YLKYHSMWIXOTNT-KAYWLYCHSA-N 0 0 450.538 6.172 50 30 JKEARN C=CCn1c(SCc2ccc(F)cc2F)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162990 556201032 /nfs/dbraw/zinc/20/10/32/556201032.db2.gz WDJZWEVYGVIRKS-UHFFFAOYSA-N 0 0 470.548 6.917 50 30 JKEARN C=CCn1c(SCc2c(F)cccc2F)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025163154 556201114 /nfs/dbraw/zinc/20/11/14/556201114.db2.gz UTHKEAVHNQYLMQ-UHFFFAOYSA-N 0 0 470.548 6.917 50 30 JKEARN CCOc1ccccc1[C@H]1CC(=O)C2C(=Nc3ccccc3N(C(C)=O)[C@H]2c2ccc(OC)cc2)C1 ZINC000017028295 556207393 /nfs/dbraw/zinc/20/73/93/556207393.db2.gz MYNXSGUKFHALKI-DFXYEROKSA-N 0 0 482.580 6.014 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccco1 ZINC000017028086 556207407 /nfs/dbraw/zinc/20/74/07/556207407.db2.gz QLULLKBXOCBXAT-DFXYEROKSA-N 0 0 484.596 6.769 50 30 JKEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000017027757 556207418 /nfs/dbraw/zinc/20/74/18/556207418.db2.gz WYEZSJGZOFQIJS-PMERELPUSA-N 0 0 494.635 7.065 50 30 JKEARN Cc1cc(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c(C)n1-c1ccccc1 ZINC000025388782 556211550 /nfs/dbraw/zinc/21/15/50/556211550.db2.gz CXIHDJJGEOCLEW-UHFFFAOYSA-N 0 0 450.567 6.050 50 30 JKEARN C=CCN(C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1)c1nc(-c2ccccc2)cs1 ZINC000025390373 556211874 /nfs/dbraw/zinc/21/18/74/556211874.db2.gz UYMYLQXSSINNTH-UHFFFAOYSA-N 0 0 482.649 7.519 50 30 JKEARN CCCN1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C\c2cccc(Br)c2)C1 ZINC000025423240 556214315 /nfs/dbraw/zinc/21/43/15/556214315.db2.gz BALHEBIJBHBTJM-OMYAATJGSA-N 0 0 475.224 5.973 50 30 JKEARN CC(C)c1ccc(OCC(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)c(Br)c1 ZINC000017083997 556215373 /nfs/dbraw/zinc/21/53/73/556215373.db2.gz RHNWCYWBLWEREY-UHFFFAOYSA-N 0 0 474.182 5.316 50 30 JKEARN O=S(=O)(Oc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)cs2)cc1)c1ccccc1 ZINC000017086112 556216100 /nfs/dbraw/zinc/21/61/00/556216100.db2.gz JZFDXMDZUJQJEE-ZVHZXABRSA-N 0 0 469.975 5.677 50 30 JKEARN CC(C)c1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017113629 556218603 /nfs/dbraw/zinc/21/86/03/556218603.db2.gz MWHHWEMENGIVRP-JOCHJYFZSA-N 0 0 457.599 6.162 50 30 JKEARN CS/C(=N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)SC(=O)c1ccccc1 ZINC000025558480 556220309 /nfs/dbraw/zinc/22/03/09/556220309.db2.gz VJFVUPWXBXAXBW-IYURFQHISA-N 0 0 454.598 5.115 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 ZINC000017124396 556220698 /nfs/dbraw/zinc/22/06/98/556220698.db2.gz DAZGISSTKRXSQZ-WGDIFIGCSA-N 0 0 457.486 5.498 50 30 JKEARN C=CCN1C(=O)[C@](O)(c2sc(NCc3ccccc3)nc2-c2ccc(F)cc2)c2ccccc21 ZINC000013028019 556221389 /nfs/dbraw/zinc/22/13/89/556221389.db2.gz QVOQYVYSYOITGV-HHHXNRCGSA-N 0 0 471.557 5.330 50 30 JKEARN Cc1nn(-c2ccccc2)c(CSCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C#N ZINC000013028259 556221975 /nfs/dbraw/zinc/22/19/75/556221975.db2.gz CYFFYZCRGODBSV-UHFFFAOYSA-N 0 0 454.555 5.717 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000025575230 556222529 /nfs/dbraw/zinc/22/25/29/556222529.db2.gz PEQPKDZOSVZAMQ-UHFFFAOYSA-N 0 0 460.530 5.828 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc(Cl)c1 ZINC000017138566 556224391 /nfs/dbraw/zinc/22/43/91/556224391.db2.gz CBMQJGUOQVJRKN-MUUNZHRXSA-N 0 0 471.000 6.726 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(NN=C4c5cc(Br)ccc5NC4=O)c3c2C1 ZINC000025580607 556225258 /nfs/dbraw/zinc/22/52/58/556225258.db2.gz LSDQCBQVAVQHCM-GFCCVEGCSA-N 0 0 498.450 5.763 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000017145791 556225912 /nfs/dbraw/zinc/22/59/12/556225912.db2.gz GQJYPDOXMYJNJU-HHHXNRCGSA-N 0 0 452.554 6.152 50 30 JKEARN Cc1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C(=O)/C=C/c1ccc(C)cc1 ZINC000025585239 556226459 /nfs/dbraw/zinc/22/64/59/556226459.db2.gz JLZRCFOZFKLFSO-ISLYRVAYSA-N 0 0 461.590 7.176 50 30 JKEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(Cl)cc2)cc1Br ZINC000025586287 556226750 /nfs/dbraw/zinc/22/67/50/556226750.db2.gz UMUIRTPORNYSBT-UKTHLTGXSA-N 0 0 493.788 6.860 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000017155938 556228641 /nfs/dbraw/zinc/22/86/41/556228641.db2.gz GEMZEKRBCDJGAL-IBGZPJMESA-N 0 0 478.505 5.086 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000017155931 556228741 /nfs/dbraw/zinc/22/87/41/556228741.db2.gz CLFARWCPROCVEJ-IBGZPJMESA-N 0 0 494.960 5.601 50 30 JKEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc3ccc(F)cc3nc2C)cc1OC ZINC000025674869 556229526 /nfs/dbraw/zinc/22/95/26/556229526.db2.gz ULRLFEHMCUOIKC-JOCHJYFZSA-N 0 0 464.537 5.077 50 30 JKEARN COc1c(Cl)cc(Cl)cc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(C)C ZINC000017161237 556229698 /nfs/dbraw/zinc/22/96/98/556229698.db2.gz STLFEKFLSFUQOK-HSZRJFAPSA-N 0 0 487.427 6.801 50 30 JKEARN CC[C@H](Sc1nc2c(cc1C#N)C[C@H](c1ccccc1)CC2)C(=O)N[C@@H](C)c1ccccc1 ZINC000017166918 556230193 /nfs/dbraw/zinc/23/01/93/556230193.db2.gz BFLDGAJMHYNYMQ-WSNOQYBDSA-N 0 0 455.627 5.974 50 30 JKEARN CCCCN1C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)S/C1=N/c1ccccc1 ZINC000017167435 556230376 /nfs/dbraw/zinc/23/03/76/556230376.db2.gz SNWOJSBWXDRBHZ-PDQZSPQUSA-N 0 0 475.408 5.958 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000017177749 556232523 /nfs/dbraw/zinc/23/25/23/556232523.db2.gz YXXHYSGDHMEANE-LJQANCHMSA-N 0 0 467.953 5.832 50 30 JKEARN CCC(=O)/C=C(/C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(Br)cc1 ZINC000025763202 556232615 /nfs/dbraw/zinc/23/26/15/556232615.db2.gz ADVMMVMIWOSHNK-AFBRKHSXSA-N 0 0 453.380 5.664 50 30 JKEARN N#CCCN(Cc1cccnc1)Cn1nc(-c2cc(-c3ccccn3)nc3ccccc32)oc1=S ZINC000025763979 556232818 /nfs/dbraw/zinc/23/28/18/556232818.db2.gz CHOWKBMOEQFJKD-UHFFFAOYSA-N 0 0 479.569 5.251 50 30 JKEARN CCOc1ccccc1/C=C1\CN(Cc2ccccc2)C/C(=C\c2ccccc2OCC)C1=O ZINC000025782319 556234408 /nfs/dbraw/zinc/23/44/08/556234408.db2.gz GPYGXROZMFCASH-BFNWXZRRSA-N 0 0 453.582 6.036 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N\NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000025783537 556235400 /nfs/dbraw/zinc/23/54/00/556235400.db2.gz LCZDDPSXCXJSAD-QQXSKIMKSA-N 0 0 464.930 5.025 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c1[C@H]2c1ccccc1 ZINC000017242337 556243145 /nfs/dbraw/zinc/24/31/45/556243145.db2.gz JGHPAEFMJZVYQZ-FQEVSTJZSA-N 0 0 488.569 5.583 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@H]2c1cccc(O)c1 ZINC000017242426 556243265 /nfs/dbraw/zinc/24/32/65/556243265.db2.gz FEYJTXMGRYBMDM-FQEVSTJZSA-N 0 0 494.016 6.034 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@@H]2c2cccc(O)c2)C1 ZINC000017242654 556243497 /nfs/dbraw/zinc/24/34/97/556243497.db2.gz AJPTYSDQUALLID-OAQYLSRUSA-N 0 0 450.539 5.073 50 30 JKEARN CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000013040438 556243625 /nfs/dbraw/zinc/24/36/25/556243625.db2.gz VGAOTUKCEOXNRF-ACCUITESSA-N 0 0 469.459 6.018 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1cccs1 ZINC000017242541 556243680 /nfs/dbraw/zinc/24/36/80/556243680.db2.gz ATGQOPJNGOQVJA-IBGZPJMESA-N 0 0 467.591 5.463 50 30 JKEARN C=CCn1c(=O)c2c3c(sc2nc1SCc1cc(-c2ccccc2OC)no1)CCCC3 ZINC000026250999 556251099 /nfs/dbraw/zinc/25/10/99/556251099.db2.gz MXILCXIVPBZYFC-UHFFFAOYSA-N 0 0 465.600 5.479 50 30 JKEARN COC(=O)C1=C(C(=O)OC)SC(=C2c3ccc(C)cc3NC(C)(C)/C2=N\c2ccccc2)S1 ZINC000013059769 556255661 /nfs/dbraw/zinc/25/56/61/556255661.db2.gz NHXPPWRFUACLMQ-QLYXXIJNSA-N 0 0 480.611 5.678 50 30 JKEARN Cc1ccccc1OCc1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000026580391 556257421 /nfs/dbraw/zinc/25/74/21/556257421.db2.gz LZUSFIAZNWXSAY-UHFFFAOYSA-N 0 0 464.569 5.345 50 30 JKEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017316782 556258377 /nfs/dbraw/zinc/25/83/77/556258377.db2.gz VJPOJBQQMFOQFB-JOCHJYFZSA-N 0 0 487.625 5.662 50 30 JKEARN CCOc1ccc(Nc2oc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)nc2C#N)cc1 ZINC000026688494 556259612 /nfs/dbraw/zinc/25/96/12/556259612.db2.gz CWXBREMMSZSWBJ-UNOMPAQXSA-N 0 0 462.556 5.090 50 30 JKEARN C=CCn1c(SCc2cn3cccc(C)c3n2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000013064179 556261549 /nfs/dbraw/zinc/26/15/49/556261549.db2.gz FXORPASEHWYFHV-UHFFFAOYSA-N 0 0 458.612 5.868 50 30 JKEARN C[C@@H](OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000013068256 556264500 /nfs/dbraw/zinc/26/45/00/556264500.db2.gz ZGPXONZBLYXSGS-QGZVFWFLSA-N 0 0 479.627 5.477 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc4ccccc43)ccc2O1 ZINC000026842309 556264510 /nfs/dbraw/zinc/26/45/10/556264510.db2.gz YMAKGQRIHPBHER-QUGAMOGWSA-N 0 0 465.505 5.535 50 30 JKEARN C=CCn1c(SCc2cc(C(C)=O)ccc2OCC)nc2scc(-c3cccs3)c2c1=O ZINC000013069093 556265666 /nfs/dbraw/zinc/26/56/66/556265666.db2.gz SGJBEDPLSSASGL-UHFFFAOYSA-N 0 0 482.652 6.266 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Cl)c2Cl)c1 ZINC000017887393 556270078 /nfs/dbraw/zinc/27/00/78/556270078.db2.gz JXEBBXLDZNCJQQ-OAQYLSRUSA-N 0 0 470.400 5.940 50 30 JKEARN FC(F)(F)c1cc(-c2ccccc2)nc(N=NCc2ccc(-c3ccc(Br)cc3)o2)n1 ZINC000027024834 556272219 /nfs/dbraw/zinc/27/22/19/556272219.db2.gz LMZRQKQYQPBKEG-UVHMKAGCSA-N 0 0 487.279 6.631 50 30 JKEARN CC(=O)Nc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1 ZINC000018025944 556277632 /nfs/dbraw/zinc/27/76/32/556277632.db2.gz OXGXKKLPBFPBSP-UHFFFAOYSA-N 0 0 476.505 5.390 50 30 JKEARN O=C1C[C@@H](SC(=NCc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1 ZINC000013080869 556278502 /nfs/dbraw/zinc/27/85/02/556278502.db2.gz IKDCDBLRPSOAHU-JOCHJYFZSA-N 0 0 493.972 5.102 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)Cc2ccccc2)cc1 ZINC000018043207 556279072 /nfs/dbraw/zinc/27/90/72/556279072.db2.gz HPHNXQQZITZODJ-HHHXNRCGSA-N 0 0 489.571 5.772 50 30 JKEARN Oc1cc2ccccc2cc1CN=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1 ZINC000027472504 556279726 /nfs/dbraw/zinc/27/97/26/556279726.db2.gz RDPRTZXAXIGFST-JFLMPSFJSA-N 0 0 469.342 6.364 50 30 JKEARN CCOc1cc(Br)c(Br)c(/C=N/c2ccc3ncccc3c2)c1O ZINC000027472033 556279817 /nfs/dbraw/zinc/27/98/17/556279817.db2.gz BAJLGAZSDKMBLC-LSHDLFTRSA-N 0 0 450.130 5.615 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000027472763 556279843 /nfs/dbraw/zinc/27/98/43/556279843.db2.gz JAGGBRQTZLQKLP-UINIZAEWSA-N 0 0 467.506 6.663 50 30 JKEARN COc1ccc(C2=NN(c3ccc(/C=C/C(=O)c4ccccc4)cc3)[C@@H](c3ccccc3)C2)cc1 ZINC000027496034 556280538 /nfs/dbraw/zinc/28/05/38/556280538.db2.gz ANIBNLXFYKRYKL-QUALYTPQSA-N 0 0 458.561 6.947 50 30 JKEARN O=C(/C=C/c1ccccc1)Nc1ccc(C#C/C=C/c2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1 ZINC000027499987 556281379 /nfs/dbraw/zinc/28/13/79/556281379.db2.gz WNTYXXZLIIDFEJ-BXIHKDGKSA-N 0 0 494.594 7.055 50 30 biogenic JKEARN Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(Cc2ccncc2)cc1 ZINC000027500949 556281647 /nfs/dbraw/zinc/28/16/47/556281647.db2.gz PBZFUWGWFJJSOP-OCSSWDANSA-N 0 0 491.816 7.135 50 30 JKEARN COc1ccc2o/c(=N\c3sc4c(c3C#N)CCCC4)c(C(=O)Nc3ccc(C)cc3)cc2c1 ZINC000027520265 556283308 /nfs/dbraw/zinc/28/33/08/556283308.db2.gz XLJXHJQRNVLJGA-BXVZCJGGSA-N 0 0 469.566 6.047 50 30 JKEARN CCOc1cccc2cc(C(=O)Nc3ccc(C)cc3)/c(=N/c3sc4c(c3C#N)CCCC4)oc21 ZINC000027520272 556283316 /nfs/dbraw/zinc/28/33/16/556283316.db2.gz QKUVTGIRWLBLEP-QVTSOHHYSA-N 0 0 483.593 6.437 50 30 JKEARN COc1cccc2cc(C(=O)Nc3ccc(C)cc3)/c(=N/c3sc4c(c3C#N)CCCC4)oc21 ZINC000027520267 556283321 /nfs/dbraw/zinc/28/33/21/556283321.db2.gz ZWAVKRGKSXFWMU-BXVZCJGGSA-N 0 0 469.566 6.047 50 30 JKEARN Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3o/c2=N\c2sc3c(c2C#N)CCCC3)cc1 ZINC000027520270 556283334 /nfs/dbraw/zinc/28/33/34/556283334.db2.gz HBDJIKJTMVWWHK-JVCXMKTPSA-N 0 0 473.985 6.691 50 30 JKEARN CCOc1cccc2cc(C(=O)Nc3ccccc3)/c(=N/c3sc4c(c3C#N)CCCC4)oc21 ZINC000027520261 556283363 /nfs/dbraw/zinc/28/33/63/556283363.db2.gz ULASHNJPIPVTOD-BXVZCJGGSA-N 0 0 469.566 6.128 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)c(C)n1-c1ccc(-c2ccccc2)cc1 ZINC000027520690 556283640 /nfs/dbraw/zinc/28/36/40/556283640.db2.gz SGHOJXUFENDPHD-MTDXEUNCSA-N 0 0 477.633 7.270 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Br)cc2)nc1 ZINC000018080858 556284825 /nfs/dbraw/zinc/28/48/25/556284825.db2.gz WCCZDNFNGKQHDG-JOCHJYFZSA-N 0 0 480.406 5.395 50 30 JKEARN O=C(COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1)NCc1ccccc1 ZINC000018083451 556285166 /nfs/dbraw/zinc/28/51/66/556285166.db2.gz SIKDDKZOXGTVDD-FSGOGVSDSA-N 0 0 450.538 5.711 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2cccs2)cc1 ZINC000018084764 556285505 /nfs/dbraw/zinc/28/55/05/556285505.db2.gz MYPHITKDWUVLHC-XHCCPWGMSA-N 0 0 485.609 5.460 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000027522329 556286016 /nfs/dbraw/zinc/28/60/16/556286016.db2.gz VZRZXAPCRWTGJT-YRUIYKTESA-N 0 0 481.980 5.948 50 30 JKEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2CCc2ccccc2)cc1 ZINC000027522338 556286038 /nfs/dbraw/zinc/28/60/38/556286038.db2.gz UONMPIWYPQPINM-SBGXGKRISA-N 0 0 494.016 5.552 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)c1 ZINC000027522452 556286303 /nfs/dbraw/zinc/28/63/03/556286303.db2.gz DYFLZMISFWLUTO-XOFWUJAUSA-N 0 0 463.990 5.809 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000027522513 556286356 /nfs/dbraw/zinc/28/63/56/556286356.db2.gz FBJLIRKJVDBREQ-YRUIYKTESA-N 0 0 481.980 5.682 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)Nc2ccc(Cl)cc2)n1 ZINC000018100769 556287806 /nfs/dbraw/zinc/28/78/06/556287806.db2.gz LPKBWDKGXRTQIT-UHFFFAOYSA-N 0 0 496.402 5.714 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000018116853 556289884 /nfs/dbraw/zinc/28/98/84/556289884.db2.gz GVWXHEZLJCSHMU-NDEPHWFRSA-N 0 0 493.607 6.425 50 30 JKEARN COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)cc1Br ZINC000027527982 556289883 /nfs/dbraw/zinc/28/98/83/556289883.db2.gz DWIUERWQVWGPMR-VLYZUMCXSA-N 0 0 471.420 6.394 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000018118774 556290038 /nfs/dbraw/zinc/29/00/38/556290038.db2.gz JAYOIJZNJHJHCR-WTYVLRPYSA-N 0 0 472.972 6.269 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Br)c2)c1 ZINC000018120577 556290313 /nfs/dbraw/zinc/29/03/13/556290313.db2.gz UGSMEWWJXHUCIG-QFIPXVFZSA-N 0 0 480.406 5.395 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)[C@H]3[C@@H](C1=O)C1c4ccccc4C3c3ccccc31)CCCCC2 ZINC000018120865 556290319 /nfs/dbraw/zinc/29/03/19/556290319.db2.gz RPXJQDYZWUUNHH-XIGIHCPSSA-N 0 0 450.563 5.285 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000018123326 556291095 /nfs/dbraw/zinc/29/10/95/556291095.db2.gz DIUKLAVPJZFJAJ-HMILPKGGSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000018123328 556291106 /nfs/dbraw/zinc/29/11/06/556291106.db2.gz DIUKLAVPJZFJAJ-WHLCRQNOSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000018123329 556291160 /nfs/dbraw/zinc/29/11/60/556291160.db2.gz DIUKLAVPJZFJAJ-VKGTZQKMSA-N 0 0 456.542 5.692 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(OC)c(OC)c1 ZINC000018122797 556291238 /nfs/dbraw/zinc/29/12/38/556291238.db2.gz VUXHMNONJIHLCR-XDBZFTIUSA-N 0 0 472.541 5.607 50 30 JKEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2Cc2ccccc2)cc1 ZINC000018125577 556291558 /nfs/dbraw/zinc/29/15/58/556291558.db2.gz OJOYOFVXRQQIML-PNJMJVHGSA-N 0 0 494.016 5.818 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000018126965 556291609 /nfs/dbraw/zinc/29/16/09/556291609.db2.gz DTWIFLYWJQWUHV-ONOMSOESSA-N 0 0 471.000 6.959 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2C(F)(F)F)n1 ZINC000027532692 556292748 /nfs/dbraw/zinc/29/27/48/556292748.db2.gz ICYTWMHFBGNEEM-JOCHJYFZSA-N 0 0 469.507 5.652 50 30 JKEARN COc1cc([C@@H]2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000027532632 556292798 /nfs/dbraw/zinc/29/27/98/556292798.db2.gz UJDIFPMGVFPXCL-HSZRJFAPSA-N 0 0 489.597 5.253 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]2c1ccco1 ZINC000018137026 556292805 /nfs/dbraw/zinc/29/28/05/556292805.db2.gz RQZRSYHGBWAXCP-DEOSSOPVSA-N 0 0 496.394 7.435 50 30 JKEARN CC[C@@H](C(=O)NC(=Nc1nc(C)cc(C)n1)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1 ZINC000018137949 556292851 /nfs/dbraw/zinc/29/28/51/556292851.db2.gz GWQIXCUTDMFXFZ-HHHXNRCGSA-N 0 0 493.611 6.922 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2C(F)(F)F)c1 ZINC000027532698 556292818 /nfs/dbraw/zinc/29/28/18/556292818.db2.gz KQWIARXAQPWWOQ-JOCHJYFZSA-N 0 0 469.507 5.652 50 30 JKEARN CCCCOc1ccc([C@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)cc1OC ZINC000027546600 556294481 /nfs/dbraw/zinc/29/44/81/556294481.db2.gz GOCWOIVAJOQVHU-GBCYJOOSSA-N 0 0 459.546 5.570 50 30 JKEARN COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000027547383 556294874 /nfs/dbraw/zinc/29/48/74/556294874.db2.gz GJIVESZTVHNEQU-PIIWDFAUSA-N 0 0 498.554 5.540 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000027547386 556294885 /nfs/dbraw/zinc/29/48/85/556294885.db2.gz GJIVESZTVHNEQU-NGOKVRLYSA-N 0 0 498.554 5.540 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000027547512 556294895 /nfs/dbraw/zinc/29/48/95/556294895.db2.gz HTKCPVLQDNMPKZ-QYBDOPJKSA-N 0 0 458.558 5.888 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547561 556294899 /nfs/dbraw/zinc/29/48/99/556294899.db2.gz NBRSALDDBKWEHO-QFIPXVFZSA-N 0 0 455.480 5.343 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000027547668 556295040 /nfs/dbraw/zinc/29/50/40/556295040.db2.gz VCECZGFACJEACM-PIKZIKFNSA-N 0 0 498.623 6.548 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547859 556295226 /nfs/dbraw/zinc/29/52/26/556295226.db2.gz XGGZRQOVSHCSQY-QFIPXVFZSA-N 0 0 454.492 5.948 50 30 JKEARN CCOc1cc(/C=N\c2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(Cl)cc1Cl ZINC000018164256 556296875 /nfs/dbraw/zinc/29/68/75/556296875.db2.gz PQBPIVKPGPTSJB-ZRGSRPPYSA-N 0 0 456.329 5.891 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)N2c3ccccc3Sc3ccccc32)Nc2ccccc2)n1 ZINC000018165195 556297364 /nfs/dbraw/zinc/29/73/64/556297364.db2.gz RYLRKPUFUBTETO-UHFFFAOYSA-N 0 0 466.570 6.396 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000018172536 556297624 /nfs/dbraw/zinc/29/76/24/556297624.db2.gz PKYQVIBVXARPFK-RCRUUEGKSA-N 0 0 466.581 6.314 50 30 JKEARN Cc1cc(C)c(C(=O)C=C2Nc3ccccc3NC2=CC(=O)c2c(C)cc(C)cc2C)c(C)c1 ZINC000018169377 556297678 /nfs/dbraw/zinc/29/76/78/556297678.db2.gz MDVZJSKUFBTINT-WFOJNGAISA-N 0 0 450.582 6.908 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nc3sc4c(c3c(=O)n2CC=C)CC[C@@H](C)C4)c1C ZINC000013098698 556298024 /nfs/dbraw/zinc/29/80/24/556298024.db2.gz XQQJDFFWQLETGB-OAHLLOKOSA-N 0 0 467.660 5.348 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)Nc2ccc(C)c(C)c2)ccc1Cl ZINC000013100378 556299573 /nfs/dbraw/zinc/29/95/73/556299573.db2.gz PRYLIJQBBSFSIR-UHFFFAOYSA-N 0 0 489.424 6.244 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3Cl)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000018181980 556299698 /nfs/dbraw/zinc/29/96/98/556299698.db2.gz RMBIKHSYPXKBPM-AFJIDDCJSA-N 0 0 471.000 6.959 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000018181639 556299733 /nfs/dbraw/zinc/29/97/33/556299733.db2.gz FGPXRJTZMFGGFV-SSEXGKCCSA-N 0 0 480.608 6.819 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3F)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000018181505 556299747 /nfs/dbraw/zinc/29/97/47/556299747.db2.gz KNNLTRRVPXSFCZ-ACSYHNTCSA-N 0 0 454.545 6.445 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000018182331 556300055 /nfs/dbraw/zinc/30/00/55/556300055.db2.gz GGWFSVRNECHTQT-FNZWTVRRSA-N 0 0 493.625 5.059 50 30 JKEARN N#Cc1ccccc1COc1ccc(C=NNc2ccc3ccccc3n2)cc1Br ZINC000018193262 556301630 /nfs/dbraw/zinc/30/16/30/556301630.db2.gz ZZBHSRGJAWBSHY-JFLMPSFJSA-N 0 0 457.331 5.894 50 30 JKEARN COC(=O)c1c(N=CC2=CC(=[NH+][N-]c3cccc4ccccc43)C=CC2=O)sc2c1CC[C@@H](C)C2 ZINC000018193798 556301880 /nfs/dbraw/zinc/30/18/80/556301880.db2.gz YUUXQZXQKLNIFD-CDWHJUCRSA-N 0 0 483.593 7.684 50 30 JKEARN COC(=O)c1c(N=CC2=CC(=[NH+][N-]c3cccc4ccccc43)C=CC2=O)sc2c1CC[C@H](C)C2 ZINC000018193801 556301978 /nfs/dbraw/zinc/30/19/78/556301978.db2.gz YUUXQZXQKLNIFD-AQDUVSKKSA-N 0 0 483.593 7.684 50 30 JKEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@H](c1cc(Br)ccc1O)C1=C(CCCC1=O)N2 ZINC000018195754 556302718 /nfs/dbraw/zinc/30/27/18/556302718.db2.gz UPXLPNCNWBSZLS-QFIPXVFZSA-N 0 0 464.363 5.522 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(Cl)c1Cl ZINC000018195394 556302780 /nfs/dbraw/zinc/30/27/80/556302780.db2.gz ZTOUITBSUSLXAS-SFHVURJKSA-N 0 0 454.357 5.673 50 30 JKEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(Br)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2 ZINC000018195575 556302793 /nfs/dbraw/zinc/30/27/93/556302793.db2.gz DYRAIOOVVIERSZ-LJQANCHMSA-N 0 0 470.326 5.093 50 30 JKEARN C=CCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nnc1-c1ccccc1OC ZINC000013102230 556303266 /nfs/dbraw/zinc/30/32/66/556303266.db2.gz UVKLYFFUKJAYQU-UHFFFAOYSA-N 0 0 491.642 5.378 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018197034 556303769 /nfs/dbraw/zinc/30/37/69/556303769.db2.gz GLDUXCLMUPZVCG-HHHXNRCGSA-N 0 0 468.645 6.536 50 30 JKEARN COc1ccc(OC)c([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000018197665 556304015 /nfs/dbraw/zinc/30/40/15/556304015.db2.gz DAQAOKRVZSVTGR-FYSMJZIKSA-N 0 0 499.592 5.203 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3cccc(OCc4ccccc4)c3)C12 ZINC000018197948 556304686 /nfs/dbraw/zinc/30/46/86/556304686.db2.gz VPHQXIPVFDLYFC-DFBJGRDBSA-N 0 0 454.555 5.334 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(Cl)c3Cl)C2)cc1OC ZINC000018198045 556304708 /nfs/dbraw/zinc/30/47/08/556304708.db2.gz UPCKKDMSZJJUHV-WHEQGISXSA-N 0 0 471.344 5.018 50 30 JKEARN COc1cc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000018197954 556304721 /nfs/dbraw/zinc/30/47/21/556304721.db2.gz HUPDMEGEXFQICO-BCHFMIIMSA-N 0 0 484.581 5.343 50 30 JKEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCC(c2nc3ccccc3s2)CC1 ZINC000027742860 556304772 /nfs/dbraw/zinc/30/47/72/556304772.db2.gz FUPWMOLZPUWUJU-UHFFFAOYSA-N 0 0 450.951 5.772 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(-c4ccccc4)cc3)C2)cc1OC ZINC000018198413 556305343 /nfs/dbraw/zinc/30/53/43/556305343.db2.gz MQKDGAIKVMAJRX-SKCUWOTOSA-N 0 0 478.552 5.378 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Cl)cc3Cl)C2)cc1OC ZINC000018198472 556305573 /nfs/dbraw/zinc/30/55/73/556305573.db2.gz NBNFLEJOXVJPJF-XMHCIUCPSA-N 0 0 471.344 5.018 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccc(Cl)cc3Cl)C12 ZINC000018198811 556305936 /nfs/dbraw/zinc/30/59/36/556305936.db2.gz CGRNCSUMCQNKKJ-LJQANCHMSA-N 0 0 458.374 5.294 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000018199339 556306767 /nfs/dbraw/zinc/30/67/67/556306767.db2.gz RBHNHBXTLDINBO-OAQYLSRUSA-N 0 0 452.327 5.647 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@@H]2CC(=O)N(c3cccc(C)c3)C2)c(OC)c1 ZINC000027792547 556306999 /nfs/dbraw/zinc/30/69/99/556306999.db2.gz CGUXTAXBSLBXPD-HSZRJFAPSA-N 0 0 481.596 5.681 50 30 JKEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2C)C1 ZINC000027792689 556307166 /nfs/dbraw/zinc/30/71/66/556307166.db2.gz UBLPEFNUQLBKBZ-HSZRJFAPSA-N 0 0 451.570 5.673 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(F)cc2)OCO4)cc1OC ZINC000018199951 556307314 /nfs/dbraw/zinc/30/73/14/556307314.db2.gz WPUNDINSMVEYBN-CBZJRKILSA-N 0 0 473.500 5.530 50 30 JKEARN Nc1nc2n(n1)[C@H](c1cccc(Oc3ccccc3)c1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018199823 556307353 /nfs/dbraw/zinc/30/73/53/556307353.db2.gz LZKYXYJJJVEVMT-QMHKHESXSA-N 0 0 455.543 5.130 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccc(Cl)cc2)OCO4)cc1OC ZINC000018199979 556307620 /nfs/dbraw/zinc/30/76/20/556307620.db2.gz QXUHITFRZLABJI-XGCWNURASA-N 0 0 489.955 6.044 50 30 JKEARN Cc1ccccc1CSc1ncc(Br)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000027795159 556307781 /nfs/dbraw/zinc/30/77/81/556307781.db2.gz VLFVKNJRSOLMBO-UHFFFAOYSA-N 0 0 499.459 5.904 50 30 JKEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cc(-c3ccccc3)nn1-c1ccccc1)CCCC2 ZINC000013109338 556307767 /nfs/dbraw/zinc/30/77/67/556307767.db2.gz VRTYDTFRWHLFOT-UHFFFAOYSA-N 0 0 482.565 5.147 50 30 JKEARN CCOc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000018200070 556307991 /nfs/dbraw/zinc/30/79/91/556307991.db2.gz RIMJXYVXUWJJSO-MHECFPHRSA-N 0 0 467.525 5.116 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 ZINC000018200390 556308012 /nfs/dbraw/zinc/30/80/12/556308012.db2.gz MIRXFGRWNQFTCW-SANMLTNESA-N 0 0 483.656 7.046 50 30 JKEARN C=CCN(C(=O)c1c(C)onc1-c1ccccc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000013109421 556308182 /nfs/dbraw/zinc/30/81/82/556308182.db2.gz VEBYMGMFMUXDHV-UHFFFAOYSA-N 0 0 479.583 5.010 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cccc(F)c1 ZINC000018200573 556308187 /nfs/dbraw/zinc/30/81/87/556308187.db2.gz UWMAJMRYCMSLOD-AOMKIAJQSA-N 0 0 457.530 5.324 50 30 JKEARN CC(C)(C)c1cc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(N)nn32)cc(C(C)(C)C)c1O ZINC000018200712 556308279 /nfs/dbraw/zinc/30/82/79/556308279.db2.gz GLWYZRXHWJSWGE-FPTDNZKUSA-N 0 0 475.593 5.170 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4Cl)CC3=Nc3ccccc3N2C(=O)CCO)cc1 ZINC000027839540 556309125 /nfs/dbraw/zinc/30/91/25/556309125.db2.gz SKSIDSVGKRUUHZ-AFJIDDCJSA-N 0 0 486.999 5.931 50 30 JKEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3c(C)nn(-c4ccccc4)c3Cl)c12 ZINC000013112473 556313784 /nfs/dbraw/zinc/31/37/84/556313784.db2.gz ZEDCATFWJAMDFH-CCEZHUSRSA-N 0 0 455.949 5.827 50 30 JKEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC ZINC000028052241 556314596 /nfs/dbraw/zinc/31/45/96/556314596.db2.gz YXBVARCFLPSIBW-NPMXOYFQSA-N 0 0 480.948 5.620 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Br)cc2)cc1OC ZINC000028052571 556314606 /nfs/dbraw/zinc/31/46/06/556314606.db2.gz OJAFZBLKUKUHIF-HJPURHCSSA-N 0 0 495.373 5.721 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2)cc1OC ZINC000028052555 556314611 /nfs/dbraw/zinc/31/46/11/556314611.db2.gz VGZPZNNPSLIQAH-HJPURHCSSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(Cl)c2)cc1OC ZINC000028052565 556314624 /nfs/dbraw/zinc/31/46/24/556314624.db2.gz INVFHQVOKHSDNT-MWTRTKDXSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(Cl)c2)cc1OC ZINC000028052563 556314681 /nfs/dbraw/zinc/31/46/81/556314681.db2.gz INVFHQVOKHSDNT-HJPURHCSSA-N 0 0 450.922 5.612 50 30 JKEARN O=c1c(C=[NH+]CCc2c[nH]cn2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000018244261 556314770 /nfs/dbraw/zinc/31/47/70/556314770.db2.gz IDLFOTACVZPOIE-BRJLIKDPSA-N 0 0 495.033 5.106 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(Br)c2)cc1OC ZINC000028052583 556314958 /nfs/dbraw/zinc/31/49/58/556314958.db2.gz CCKICCXFPIYKCQ-QMHKHESXSA-N 0 0 495.373 5.721 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000028052612 556314988 /nfs/dbraw/zinc/31/49/88/556314988.db2.gz IZIIUDGUSMVLLA-QKFKETGDSA-N 0 0 485.367 6.265 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000028052606 556315006 /nfs/dbraw/zinc/31/50/06/556315006.db2.gz IZIIUDGUSMVLLA-PSLXWICFSA-N 0 0 485.367 6.265 50 30 JKEARN CCOc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052641 556315026 /nfs/dbraw/zinc/31/50/26/556315026.db2.gz CFICCHXFNWDPFW-BVZFJXPGSA-N 0 0 460.530 5.357 50 30 JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccc(OC)cc13)O2 ZINC000028182450 556316394 /nfs/dbraw/zinc/31/63/94/556316394.db2.gz XEEQHFUOUKHVFD-YSMPRRRNSA-N 0 0 462.590 5.911 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4ccccc4C)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182563 556316417 /nfs/dbraw/zinc/31/64/17/556316417.db2.gz QIRQXTFIKMAPQW-VYYCAZPPSA-N 0 0 453.538 6.482 50 30 JKEARN CCC[NH+](CCC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000028182446 556316424 /nfs/dbraw/zinc/31/64/24/556316424.db2.gz GONXVFQGWPEASW-XKZIYDEJSA-N 0 0 470.363 6.139 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182573 556316627 /nfs/dbraw/zinc/31/66/27/556316627.db2.gz MTZDFDKBKGOBAO-RAWMCFOBSA-N 0 0 494.374 7.172 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c2ccccc21 ZINC000028182619 556316640 /nfs/dbraw/zinc/31/66/40/556316640.db2.gz GEMXRDUITNMNBP-MXAYSNPKSA-N 0 0 474.354 6.619 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Br)cc1 ZINC000018254900 556316798 /nfs/dbraw/zinc/31/67/98/556316798.db2.gz CUYLECJUSNAVET-UDWIEESQSA-N 0 0 470.367 5.887 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@@H]1OC(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1 ZINC000018254489 556316830 /nfs/dbraw/zinc/31/68/30/556316830.db2.gz DCCRLASZDYIILK-KAYWLYCHSA-N 0 0 484.983 6.826 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2cc(Cl)ccc2C)NC1=O ZINC000018254927 556317012 /nfs/dbraw/zinc/31/70/12/556317012.db2.gz GCVARVZTROLMBT-NHDPSOOVSA-N 0 0 457.983 5.157 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000018265648 556317500 /nfs/dbraw/zinc/31/75/00/556317500.db2.gz QRFXZPVMQWAOJM-MHZLTWQESA-N 0 0 485.540 6.408 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 ZINC000018276136 556318301 /nfs/dbraw/zinc/31/83/01/556318301.db2.gz CEBSZZPTBSXEMS-HHHXNRCGSA-N 0 0 483.637 6.709 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000018272371 556318375 /nfs/dbraw/zinc/31/83/75/556318375.db2.gz OXDGJMIDQHWOQO-FMCGGJTJSA-N 0 0 499.419 6.781 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1ccccc1Cl ZINC000018286274 556318961 /nfs/dbraw/zinc/31/89/61/556318961.db2.gz GUNMMQMLQKUBAC-MUUNZHRXSA-N 0 0 471.000 6.726 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc1OC ZINC000018285566 556318975 /nfs/dbraw/zinc/31/89/75/556318975.db2.gz OIBFQQVVLVEPFR-MYUZEXMDSA-N 0 0 460.961 6.337 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1ccncc1 ZINC000018286769 556319269 /nfs/dbraw/zinc/31/92/69/556319269.db2.gz MLASCQDFELZPIC-KPURRNSFSA-N 0 0 465.597 6.300 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc2c(c1)OCO2 ZINC000018286338 556319362 /nfs/dbraw/zinc/31/93/62/556319362.db2.gz SOIPOQINGZPRQF-MHZLTWQESA-N 0 0 497.620 6.429 50 30 JKEARN COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc(OC)c1OC ZINC000018323471 556319528 /nfs/dbraw/zinc/31/95/28/556319528.db2.gz CWRHJPQXJULNQG-VWLOTQADSA-N 0 0 478.589 5.511 50 30 biogenic JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@@H]3c3cccnc3)C2)cc1OC ZINC000018323904 556319588 /nfs/dbraw/zinc/31/95/88/556319588.db2.gz BUHHCAPCQHGITF-KCWXNJEJSA-N 0 0 495.579 5.409 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 ZINC000018324824 556319591 /nfs/dbraw/zinc/31/95/91/556319591.db2.gz JKWFDVALGZISNT-GDLZYMKVSA-N 0 0 452.598 6.554 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@H]3c3cccnc3)C2)cc1OC ZINC000018323911 556319593 /nfs/dbraw/zinc/31/95/93/556319593.db2.gz BUHHCAPCQHGITF-LGGPFLRQSA-N 0 0 495.579 5.409 50 30 JKEARN COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc(OC)c1OC ZINC000018323475 556319628 /nfs/dbraw/zinc/31/96/28/556319628.db2.gz CWRHJPQXJULNQG-RUZDIDTESA-N 0 0 478.589 5.511 50 30 biogenic JKEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000019229033 556336300 /nfs/dbraw/zinc/33/63/00/556336300.db2.gz PBOKXLNCOJFFQS-FQEVSTJZSA-N 0 0 462.384 5.013 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1 ZINC000019314734 556340519 /nfs/dbraw/zinc/34/05/19/556340519.db2.gz OMDJIMSNJQGPTK-HSZRJFAPSA-N 0 0 480.402 5.797 50 30 JKEARN C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000013128922 556349553 /nfs/dbraw/zinc/34/95/53/556349553.db2.gz SAXNLMKSRRPORS-OAHLLOKOSA-N 0 0 470.472 5.912 50 30 JKEARN C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000013128923 556349569 /nfs/dbraw/zinc/34/95/69/556349569.db2.gz SAXNLMKSRRPORS-HNNXBMFYSA-N 0 0 470.472 5.912 50 30 JKEARN CCc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)C=C(/C=C/c2ccccn2)CC3(C)C)cc1 ZINC000013128947 556349983 /nfs/dbraw/zinc/34/99/83/556349983.db2.gz CZBLIHUXFSREBV-JLHYYAGUSA-N 0 0 497.620 6.151 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000019535922 556353025 /nfs/dbraw/zinc/35/30/25/556353025.db2.gz NTHOJDDTSHWATM-NRFANRHFSA-N 0 0 490.394 5.007 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000019535885 556353074 /nfs/dbraw/zinc/35/30/74/556353074.db2.gz KXJSDXSUDDHPRO-HSZRJFAPSA-N 0 0 453.579 5.184 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000019536035 556353252 /nfs/dbraw/zinc/35/32/52/556353252.db2.gz LCUMIWIIAMRUDZ-JOCHJYFZSA-N 0 0 452.348 5.160 50 30 JKEARN N#Cc1c(SCC(=O)Nc2cccc(Cl)c2)nc(-c2cccc(Cl)c2)c2c1CCCC2 ZINC000013129899 556354359 /nfs/dbraw/zinc/35/43/59/556354359.db2.gz JVTKSDKUPPOHAA-UHFFFAOYSA-N 0 0 468.409 6.537 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)cc1 ZINC000029763332 556356833 /nfs/dbraw/zinc/35/68/33/556356833.db2.gz WHPZSNKZTWAFHR-COEJQBHMSA-N 0 0 492.604 5.827 50 30 JKEARN N#CCn1c(COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc32)nc2ccccc2c1=O ZINC000013131258 556357130 /nfs/dbraw/zinc/35/71/30/556357130.db2.gz SRYJCTYPZVAKRJ-UHFFFAOYSA-N 0 0 486.940 5.207 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccc(Cl)cc3)C2)c1 ZINC000013131927 556358512 /nfs/dbraw/zinc/35/85/12/556358512.db2.gz KUWUYCRBXSUNMO-XOBRGWDASA-N 0 0 474.870 5.375 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc(Cl)c2)o1 ZINC000019706770 556360604 /nfs/dbraw/zinc/36/06/04/556360604.db2.gz UUWKSADRKCUQGH-UHFFFAOYSA-N 0 0 453.922 5.293 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2ccc(Cl)cc2)o1 ZINC000019706837 556361009 /nfs/dbraw/zinc/36/10/09/556361009.db2.gz OCXCEKDZWUVCMR-UHFFFAOYSA-N 0 0 453.922 5.293 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2sc3c(c2c1=O)CCCCC3 ZINC000013134412 556363142 /nfs/dbraw/zinc/36/31/42/556363142.db2.gz DDKMPNCHSFUTCX-ZDUSSCGKSA-N 0 0 475.039 5.081 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019760496 556366838 /nfs/dbraw/zinc/36/68/38/556366838.db2.gz BZCMGWNRCVFGIK-JIPXPUAJSA-N 0 0 457.570 5.630 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br ZINC000019762104 556367053 /nfs/dbraw/zinc/36/70/53/556367053.db2.gz BIBYABZCDDPSRZ-RSLCBRBSSA-N 0 0 494.429 6.152 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019762200 556367107 /nfs/dbraw/zinc/36/71/07/556367107.db2.gz HGNDQIPXSAHXRX-UUOWRZLLSA-N 0 0 480.948 5.561 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019761604 556367140 /nfs/dbraw/zinc/36/71/40/556367140.db2.gz DYYZYOYJLJNELC-OUTSHDOLSA-N 0 0 479.576 5.540 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000019770158 556367423 /nfs/dbraw/zinc/36/74/23/556367423.db2.gz MGIWMBVAJDGKFO-BVZFJXPGSA-N 0 0 481.976 5.367 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019762655 556367479 /nfs/dbraw/zinc/36/74/79/556367479.db2.gz XNRULAKNJFTCMV-FIPFOOKPSA-N 0 0 465.549 5.497 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019762631 556367495 /nfs/dbraw/zinc/36/74/95/556367495.db2.gz JSWLGXVJSXIICK-QDPGVEIFSA-N 0 0 480.564 5.065 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019762409 556367510 /nfs/dbraw/zinc/36/75/10/556367510.db2.gz ZHHJIELRLNMQFU-RXFWQSSRSA-N 0 0 477.004 5.973 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1Cl ZINC000019770822 556368090 /nfs/dbraw/zinc/36/80/90/556368090.db2.gz YRQUDJOZVPHPBP-HJPURHCSSA-N 0 0 456.369 5.918 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019770362 556368149 /nfs/dbraw/zinc/36/81/49/556368149.db2.gz PRLZQYKXFUCSOS-RBTNQOKQSA-N 0 0 484.983 5.840 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1OC ZINC000019771106 556368447 /nfs/dbraw/zinc/36/84/47/556368447.db2.gz LURUBBCVGYXTGV-XDHUDOTRSA-N 0 0 481.976 5.282 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772481 556368778 /nfs/dbraw/zinc/36/87/78/556368778.db2.gz WSJNIYSWNCQVDV-UWJYYQICSA-N 0 0 463.496 5.032 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772479 556368781 /nfs/dbraw/zinc/36/87/81/556368781.db2.gz WSJNIYSWNCQVDV-DYESRHJHSA-N 0 0 463.496 5.032 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000019781851 556369396 /nfs/dbraw/zinc/36/93/96/556369396.db2.gz WCKGEGVWNDIWPW-AREMUKBSSA-N 0 0 483.564 5.183 50 30 biogenic JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000019781852 556369539 /nfs/dbraw/zinc/36/95/39/556369539.db2.gz WCKGEGVWNDIWPW-SANMLTNESA-N 0 0 483.564 5.183 50 30 biogenic JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019798172 556375832 /nfs/dbraw/zinc/37/58/32/556375832.db2.gz INNQNHQEXVCSJO-PUIUQNQWSA-N 0 0 458.602 5.456 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000019798245 556375976 /nfs/dbraw/zinc/37/59/76/556375976.db2.gz KXJXIBGCYRNHSK-RBTNQOKQSA-N 0 0 487.596 5.551 50 30 JKEARN CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 ZINC000019800444 556377475 /nfs/dbraw/zinc/37/74/75/556377475.db2.gz KAIJDCAMFVVWKJ-NLRVBDNBSA-N 0 0 453.608 5.215 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCCCC3)=NC2=O)cc1C ZINC000019800570 556377833 /nfs/dbraw/zinc/37/78/33/556377833.db2.gz QRUHZYLYHUZOMD-BWAHOGKJSA-N 0 0 484.625 5.869 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 ZINC000019804598 556378679 /nfs/dbraw/zinc/37/86/79/556378679.db2.gz GQMFWONYGSJUFP-XMMPIXPASA-N 0 0 471.940 5.660 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019805143 556378974 /nfs/dbraw/zinc/37/89/74/556378974.db2.gz XHZGCUAQEHBTLU-LXFBAYGMSA-N 0 0 494.547 5.700 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019805188 556379048 /nfs/dbraw/zinc/37/90/48/556379048.db2.gz OBOBVQFXDFJQQX-LYZGTLIUSA-N 0 0 485.580 5.653 50 30 JKEARN CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000019808418 556379875 /nfs/dbraw/zinc/37/98/75/556379875.db2.gz JNOCWSIFZSZWTC-LJQANCHMSA-N 0 0 460.571 5.663 50 30 JKEARN Cc1ccc(COc2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1 ZINC000019817883 556384619 /nfs/dbraw/zinc/38/46/19/556384619.db2.gz SMLZWXZIUGVMKC-UHFFFAOYSA-N 0 0 469.625 6.547 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019818138 556385174 /nfs/dbraw/zinc/38/51/74/556385174.db2.gz RPUDOTDNZXOYSB-DEOSSOPVSA-N 0 0 453.579 5.184 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019818136 556385290 /nfs/dbraw/zinc/38/52/90/556385290.db2.gz RPUDOTDNZXOYSB-XMMPIXPASA-N 0 0 453.579 5.184 50 30 JKEARN CCOc1ccc([C@@]2(C(=O)O[C@@H](C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1 ZINC000031333202 556396146 /nfs/dbraw/zinc/39/61/46/556396146.db2.gz CGTWCAVZZBLHQH-UKILVPOCSA-N 0 0 482.363 6.501 50 30 in-vitro JKEARN c1ccc2c(c1)-c1ccccc1C2(c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1 ZINC000031334033 556396212 /nfs/dbraw/zinc/39/62/12/556396212.db2.gz LCSAOPVSVLGDLE-UIOOFZCWSA-N 0 0 462.545 5.605 50 30 JKEARN c1ccc2c(c1)-c1ccccc1C2(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1 ZINC000031334021 556396216 /nfs/dbraw/zinc/39/62/16/556396216.db2.gz LCSAOPVSVLGDLE-CLJLJLNGSA-N 0 0 462.545 5.605 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Br)cc3)c(N)c2c1-c1cccs1 ZINC000019830732 556397716 /nfs/dbraw/zinc/39/77/16/556397716.db2.gz XVSGNBKWYKUUBR-UHFFFAOYSA-N 0 0 470.377 5.076 50 30 JKEARN COc1ccccc1CN=Nc1nc(-c2ccc(C)cc2)c(NC(=O)c2ccc(F)cc2)s1 ZINC000031829211 556408395 /nfs/dbraw/zinc/40/83/95/556408395.db2.gz RYRWZCAHBBVWMZ-DICXZTSXSA-N 0 0 460.534 5.965 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc([N+](=O)[O-])c2)nc1-c1ccc(Cl)cc1)c1ccco1 ZINC000031829219 556408531 /nfs/dbraw/zinc/40/85/31/556408531.db2.gz ZLQRLQUBZUGVBQ-FMCGGJTJSA-N 0 0 467.894 5.663 50 30 JKEARN CCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000031879825 556409352 /nfs/dbraw/zinc/40/93/52/556409352.db2.gz XBHHYMRFRYYHFR-GJYMLHQRSA-N 0 0 461.587 5.491 50 30 JKEARN COc1ccc(CN=Nc2nc3ccc(Br)cc3c(-c3ccccc3)n2)cc1OC ZINC000031895895 556409639 /nfs/dbraw/zinc/40/96/39/556409639.db2.gz CNOKIRURKKQLKN-QFEZKATASA-N 0 0 463.335 5.523 50 30 JKEARN Cc1ccc2c(c1)C(N=Nc1nc(-c3cc4ccccc4o3)cs1)C[C@@H](c1ccccc1)O2 ZINC000032011576 556412571 /nfs/dbraw/zinc/41/25/71/556412571.db2.gz ARKHBTPZKORURD-FGWAUOBPSA-N 0 0 451.551 7.205 50 30 JKEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000032115782 556423012 /nfs/dbraw/zinc/42/30/12/556423012.db2.gz PZNJCMDTHZAFJX-DBFSUHOCSA-N 0 0 499.398 6.139 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(-c4ccc(C)cc4)nn(C)c3C(=O)N2Cc2ccccc2)cc1OCC ZINC000032593665 556448027 /nfs/dbraw/zinc/44/80/27/556448027.db2.gz HTFZXSVVULQQDZ-LJAQVGFWSA-N 0 0 493.607 6.104 50 30 JKEARN O=C(/C(=C/c1cccc(OCc2ccccc2)c1)c1nc2ccccc2[nH]1)c1ccc(Cl)cc1 ZINC000032665185 556466485 /nfs/dbraw/zinc/46/64/85/556466485.db2.gz BQKQNMCBHYTBMK-BWAHOGKJSA-N 0 0 464.952 7.219 50 30 JKEARN CSC1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)N1c1ccc(C)c(C)c1 ZINC000032818813 556503044 /nfs/dbraw/zinc/50/30/44/556503044.db2.gz SRWBQZJZNBZPGG-DEOSSOPVSA-N 0 0 460.574 6.479 50 30 JKEARN N#Cc1ccccc1Oc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cn1 ZINC000032915377 556539006 /nfs/dbraw/zinc/53/90/06/556539006.db2.gz WHKBTUXTJZBUTG-UHFFFAOYSA-N 0 0 463.906 5.180 50 30 JKEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(NCc3ccccc3)n2)cc1 ZINC000032926558 556543544 /nfs/dbraw/zinc/54/35/44/556543544.db2.gz CZQPHVYGFJJWLC-YSMPRRRNSA-N 0 0 474.912 5.235 50 30 JKEARN CSc1nc2nc(C)c(CCC(=O)Nc3ccc([C@@H](C#N)c4ccccc4)c(Cl)c3)c(C)n2n1 ZINC000032931748 556546851 /nfs/dbraw/zinc/54/68/51/556546851.db2.gz HZCFZWPMWCATNU-NRFANRHFSA-N 0 0 491.020 5.343 50 30 JKEARN CSc1nc2nc(C)c(CCC(=O)Nc3ccc([C@H](C#N)c4ccccc4)c(Cl)c3)c(C)n2n1 ZINC000032931749 556546933 /nfs/dbraw/zinc/54/69/33/556546933.db2.gz HZCFZWPMWCATNU-OAQYLSRUSA-N 0 0 491.020 5.343 50 30 JKEARN N#C[C@H](c1ccccc1)c1ccc(NC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)cc1Cl ZINC000032931747 556546942 /nfs/dbraw/zinc/54/69/42/556546942.db2.gz GTFHKNMEGHKZHP-HSZRJFAPSA-N 0 0 482.971 5.684 50 30 JKEARN Cc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)c(C)c1 ZINC000032943042 556553465 /nfs/dbraw/zinc/55/34/65/556553465.db2.gz XAFCYBOMVGBNAP-UHFFFAOYSA-N 0 0 453.590 5.291 50 30 JKEARN CCOc1ccc(NC(=NC(=O)c2ccc(OC)cc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943132 556553668 /nfs/dbraw/zinc/55/36/68/556553668.db2.gz WSUHMXBPYOJNBC-UHFFFAOYSA-N 0 0 456.546 5.016 50 30 JKEARN CC(=O)Nc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Cl)cc2C)c1 ZINC000032943199 556553884 /nfs/dbraw/zinc/55/38/84/556553884.db2.gz UMNKCEHTMWNHRX-UHFFFAOYSA-N 0 0 487.991 5.529 50 30 JKEARN Cc1cc(C)cc(NC(=NC(=O)c2cccc(Br)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943163 556553946 /nfs/dbraw/zinc/55/39/46/556553946.db2.gz XNRPQHIIDMGDPA-UHFFFAOYSA-N 0 0 489.417 5.988 50 30 JKEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943242 556554121 /nfs/dbraw/zinc/55/41/21/556554121.db2.gz UBQKJWDFPWTADC-UHFFFAOYSA-N 0 0 465.384 6.224 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000032943259 556554128 /nfs/dbraw/zinc/55/41/28/556554128.db2.gz SLPJTKMLIIKZOI-UHFFFAOYSA-N 0 0 495.808 6.024 50 30 JKEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(Cl)ccc2C)cc1F ZINC000032943257 556554144 /nfs/dbraw/zinc/55/41/44/556554144.db2.gz VAARDHNDQPKDAW-UHFFFAOYSA-N 0 0 462.956 6.018 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(Cl)ccc2C)cc1OC ZINC000032943243 556554153 /nfs/dbraw/zinc/55/41/53/556554153.db2.gz JAHNVMMEMSQPDL-UHFFFAOYSA-N 0 0 490.991 5.588 50 30 biogenic JKEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]c2ccccc12 ZINC000032943246 556554198 /nfs/dbraw/zinc/55/41/98/556554198.db2.gz YYVNMUMCHRYSEO-UHFFFAOYSA-N 0 0 474.948 5.299 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1ccccc1 ZINC000032943268 556554371 /nfs/dbraw/zinc/55/43/71/556554371.db2.gz HZVMNQTUDQZLFJ-UHFFFAOYSA-N 0 0 461.363 5.371 50 30 JKEARN Cc1c(Cl)cccc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943306 556554434 /nfs/dbraw/zinc/55/44/34/556554434.db2.gz KWZSYGUDNMLNNV-UHFFFAOYSA-N 0 0 465.384 6.224 50 30 JKEARN COc1cccc(NC(=NC(=O)c2ccc(F)c(Cl)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943284 556554464 /nfs/dbraw/zinc/55/44/64/556554464.db2.gz PKLFNIJUVXTNOZ-UHFFFAOYSA-N 0 0 464.928 5.410 50 30 JKEARN COc1cccc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943279 556554468 /nfs/dbraw/zinc/55/44/68/556554468.db2.gz BCTZAFSBUVBLMX-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C(C)C)cc2)cc1 ZINC000032943363 556554769 /nfs/dbraw/zinc/55/47/69/556554769.db2.gz OADMIBSJMMYEFF-UHFFFAOYSA-N 0 0 454.574 5.741 50 30 JKEARN Cc1ccc(C)c(NC(=NC(=O)c2ccc(F)c(Cl)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943339 556554809 /nfs/dbraw/zinc/55/48/09/556554809.db2.gz MLFOYYGGHORTJE-UHFFFAOYSA-N 0 0 462.956 6.018 50 30 JKEARN CC(=O)Nc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(Cl)c2C)cc1 ZINC000032943321 556554827 /nfs/dbraw/zinc/55/48/27/556554827.db2.gz OQFLORUJBOZWTL-UHFFFAOYSA-N 0 0 487.991 5.529 50 30 JKEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(OC)c(Cl)c2)c1 ZINC000032943393 556555026 /nfs/dbraw/zinc/55/50/26/556555026.db2.gz QVOLGTOTDKDXGL-UHFFFAOYSA-N 0 0 476.964 5.279 50 30 biogenic JKEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943409 556555046 /nfs/dbraw/zinc/55/50/46/556555046.db2.gz XYSQQVRHYRFRIW-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(C)c2C)cc1OC ZINC000032943446 556555058 /nfs/dbraw/zinc/55/50/58/556555058.db2.gz VBECVHGIPABQLY-UHFFFAOYSA-N 0 0 470.573 5.243 50 30 biogenic JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc1OCC ZINC000032943469 556555400 /nfs/dbraw/zinc/55/54/00/556555400.db2.gz RZVHYWYZBKHJFT-UHFFFAOYSA-N 0 0 488.563 5.545 50 30 JKEARN N#Cc1c2c(sc1NC(=O)Cn1c(COc3ccc(Cl)cc3)nc3ccccc31)CCC2 ZINC000032957686 556570891 /nfs/dbraw/zinc/57/08/91/556570891.db2.gz HQOXNWWCBFVBIQ-UHFFFAOYSA-N 0 0 462.962 5.329 50 30 JKEARN CC(C)n1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(-c3ccccc3)cc2)cc(C#N)c1=O ZINC000032957959 556571673 /nfs/dbraw/zinc/57/16/73/556571673.db2.gz AQJBCSPJSGMDGU-UHFFFAOYSA-N 0 0 491.547 5.216 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000100561996 560052620 /nfs/dbraw/zinc/05/26/20/560052620.db2.gz IYASPGXQVGMFOY-AVRWGWEMSA-N 0 0 481.976 5.369 50 30 biogenic,in-vitro JKEARN CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC ZINC000008585888 562940809 /nfs/dbraw/zinc/94/08/09/562940809.db2.gz QQVHEQUEHCEAKS-UHFFFAOYSA-N 0 0 474.726 9.062 50 30 JKEARN O=C1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc(Br)ccc1[N+](=O)[O-] ZINC000023549929 563020218 /nfs/dbraw/zinc/02/02/18/563020218.db2.gz OSRKHWUTAWTXQR-HDNKBODISA-N 0 0 481.262 5.062 50 30 JKEARN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1 ZINC000038226503 563133391 /nfs/dbraw/zinc/13/33/91/563133391.db2.gz ZGBGPEDJXCYQPH-UHFFFAOYSA-N 0 0 451.530 5.039 50 30 in-vitro JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000049777793 563203559 /nfs/dbraw/zinc/20/35/59/563203559.db2.gz GCYZHONUJBNDJH-UXEVJXGNSA-N 0 0 455.727 7.465 50 30 biogenic JKEARN C#CCn1c(-c2ccccc2)c(-c2ccccc2)nc1S(=O)(=O)Cc1c(Cl)cccc1Cl ZINC000006181442 569588487 /nfs/dbraw/zinc/58/84/87/569588487.db2.gz VDKNNCIDRMYTQW-UHFFFAOYSA-N 0 0 481.404 6.131 50 30 JKEARN C=CCn1c(-c2ccccc2)c(-c2ccccc2)nc1S(=O)(=O)Cc1cccc(C(F)(F)F)c1 ZINC000006181436 569588504 /nfs/dbraw/zinc/58/85/04/569588504.db2.gz TWBYWIQSYRLSNN-UHFFFAOYSA-N 0 0 482.527 6.396 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008440073 569589881 /nfs/dbraw/zinc/58/98/81/569589881.db2.gz LFEOLSIYFSHSOH-HHHXNRCGSA-N 0 0 484.596 5.362 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008440092 569590004 /nfs/dbraw/zinc/59/00/04/569590004.db2.gz IYDYBDFPVWRZSW-MHZLTWQESA-N 0 0 483.608 6.204 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(CC)cc2)cc1 ZINC000008440126 569590020 /nfs/dbraw/zinc/59/00/20/569590020.db2.gz OZXWBGOAEHKFQW-MHZLTWQESA-N 0 0 469.581 5.859 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000008440100 569590045 /nfs/dbraw/zinc/59/00/45/569590045.db2.gz FPQSBUHEOIJATM-NDEPHWFRSA-N 0 0 499.607 6.085 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000008440560 569590084 /nfs/dbraw/zinc/59/00/84/569590084.db2.gz QVQRKNPQRLWUMP-JIPXPUAJSA-N 0 0 475.585 5.409 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1 ZINC000008440733 569590113 /nfs/dbraw/zinc/59/01/13/569590113.db2.gz DSMLUTBGVOHHBV-CPJSRVTESA-N 0 0 465.977 5.200 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N(c1ccccc1)c1ccccc1 ZINC000008441030 569590133 /nfs/dbraw/zinc/59/01/33/569590133.db2.gz FBFJYPAVLCKNTB-UHFFFAOYSA-N 0 0 497.623 7.744 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1 ZINC000008440914 569590147 /nfs/dbraw/zinc/59/01/47/569590147.db2.gz FGYSKIRLMSBOLD-MHZLTWQESA-N 0 0 475.585 5.340 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1 ZINC000008440921 569590188 /nfs/dbraw/zinc/59/01/88/569590188.db2.gz FGYSKIRLMSBOLD-HHHXNRCGSA-N 0 0 475.585 5.340 50 30 JKEARN CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000008441314 569590238 /nfs/dbraw/zinc/59/02/38/569590238.db2.gz LUADXBYTAQNZHN-UHFFFAOYSA-N 0 0 477.589 6.529 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3c(C)ccc4ccccc43)c2C#N)cc1 ZINC000008441189 569590240 /nfs/dbraw/zinc/59/02/40/569590240.db2.gz YLIMWMZHPULLPA-UHFFFAOYSA-N 0 0 499.639 7.788 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000008441380 569590297 /nfs/dbraw/zinc/59/02/97/569590297.db2.gz MDXPDPUNECYWGD-SANMLTNESA-N 0 0 475.585 5.360 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCc3ccc(C)cc3)n2)cc1 ZINC000008441160 569590300 /nfs/dbraw/zinc/59/03/00/569590300.db2.gz UTMAZIJUROXXEY-UHFFFAOYSA-N 0 0 452.579 6.905 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C ZINC000008441781 569590394 /nfs/dbraw/zinc/59/03/94/569590394.db2.gz YYZDNRMXHZUYBM-RUZDIDTESA-N 0 0 482.045 6.390 50 30 JKEARN CCc1sc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccccc1Cl ZINC000008441820 569590399 /nfs/dbraw/zinc/59/03/99/569590399.db2.gz KGTIMPYQSCHGKF-XMMPIXPASA-N 0 0 472.006 5.684 50 30 JKEARN CCc1sc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1COc1ccccc1Cl ZINC000008441818 569590404 /nfs/dbraw/zinc/59/04/04/569590404.db2.gz KGTIMPYQSCHGKF-DEOSSOPVSA-N 0 0 472.006 5.684 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2C)c(C)s1 ZINC000008441694 569590416 /nfs/dbraw/zinc/59/04/16/569590416.db2.gz VODSQSNBIQTBJQ-XMMPIXPASA-N 0 0 472.006 5.738 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CCC3)cc1 ZINC000008445084 569590562 /nfs/dbraw/zinc/59/05/62/569590562.db2.gz DJOOGCSJMPZRTB-GDLZYMKVSA-N 0 0 465.597 6.350 50 30 JKEARN CCOc1cc(Br)c(/C=C2\S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OC ZINC000008451875 569590921 /nfs/dbraw/zinc/59/09/21/569590921.db2.gz UCUZPEQVCKLAON-HUIWRNEVSA-N 0 0 477.380 5.099 50 30 JKEARN O=C1N(Cc2ccccc2Cl)c2ccccc2[C@]1(O)[C@@H]1CCCC(=Cc2ccccc2)C1=O ZINC000055103867 569590918 /nfs/dbraw/zinc/59/09/18/569590918.db2.gz ITHYDABYXATOJU-OCFLLYKBSA-N 0 0 457.957 5.527 50 30 JKEARN O=C1N(Cc2ccccc2Cl)c2ccccc2[C@]1(O)[C@H]1CCCC(=Cc2ccccc2)C1=O ZINC000055103865 569590925 /nfs/dbraw/zinc/59/09/25/569590925.db2.gz ITHYDABYXATOJU-DXMWYTBOSA-N 0 0 457.957 5.527 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000008450785 569590996 /nfs/dbraw/zinc/59/09/96/569590996.db2.gz RNDFNMJQZQDEQD-NLGDKJDOSA-N 0 0 478.636 7.476 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccccc4Cl)o3)C2=N)S1 ZINC000008453033 569591178 /nfs/dbraw/zinc/59/11/78/569591178.db2.gz YWCWQAJXCMKCEG-GSLRTKOCSA-N 0 0 454.983 6.580 50 30 JKEARN C/C(=N\OC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccccc1 ZINC000008454765 569591473 /nfs/dbraw/zinc/59/14/73/569591473.db2.gz AEEYKXXINBLMIW-VFLNYLIXSA-N 0 0 458.827 5.650 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCc1nnc(-c2cccs2)o1 ZINC000008668883 569592805 /nfs/dbraw/zinc/59/28/05/569592805.db2.gz OVQYVCYNKIAKOB-UHFFFAOYSA-N 0 0 454.558 5.308 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2F)nc2scc(-c3ccco3)c2c1=O ZINC000008668787 569592821 /nfs/dbraw/zinc/59/28/21/569592821.db2.gz AFXLLXNHSDETSF-CYBMUJFWSA-N 0 0 455.536 5.162 50 30 JKEARN CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 ZINC000008694717 569593349 /nfs/dbraw/zinc/59/33/49/569593349.db2.gz WVNIZXFKUSIINO-NDEPHWFRSA-N 0 0 497.664 7.099 50 30 JKEARN Fc1c(F)c(F)c(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(F)c1F ZINC000008695509 569593524 /nfs/dbraw/zinc/59/35/24/569593524.db2.gz PERODCLXLMFLJT-IPBVOBEMSA-N 0 0 471.393 5.500 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccc(Br)cc3)n2)cc1OC ZINC000008701885 569593685 /nfs/dbraw/zinc/59/36/85/569593685.db2.gz IOMVWZQYWXFYAP-JVWAILMASA-N 0 0 489.373 6.036 50 30 JKEARN CCOc1ccc(/N=C2\S/C(=C3/c4ccccc4NC3=O)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000008700768 569593691 /nfs/dbraw/zinc/59/36/91/569593691.db2.gz BOIWRYIPLXMXLI-ORKIOABUSA-N 0 0 485.565 5.615 50 30 JKEARN CC(=CN=Nc1nc(NCc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1)Cc1ccccc1 ZINC000008702679 569593843 /nfs/dbraw/zinc/59/38/43/569593843.db2.gz QMJSRBFBIAIWFJ-OTDJJOESSA-N 0 0 480.532 5.637 50 30 JKEARN CCOC(=O)C(C(=O)OCC)c1cc(Nc2ccc(C)cc2)c2c3c1noc3-c1ccccc1C2=O ZINC000057294899 569596026 /nfs/dbraw/zinc/59/60/26/569596026.db2.gz WYJNMSQZUZVIDX-ZTKZIYFRSA-N 0 0 484.508 5.255 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(C)c2)c(OC)c1 ZINC000008715755 569596397 /nfs/dbraw/zinc/59/63/97/569596397.db2.gz NFNMOGXDIJEOQE-QHCPKHFHSA-N 0 0 463.917 5.449 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000008715701 569596446 /nfs/dbraw/zinc/59/64/46/569596446.db2.gz LVKQLPKRJPJTMJ-QHCPKHFHSA-N 0 0 468.578 6.377 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@H]2c2ccccc2OCc2ccc(Cl)cc2Cl)C1 ZINC000008717601 569596690 /nfs/dbraw/zinc/59/66/90/569596690.db2.gz UKRQBNFWHIARCM-QFIPXVFZSA-N 0 0 469.372 5.822 50 30 JKEARN N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCN(Cc2ccccc2)CC1 ZINC000057315468 569596951 /nfs/dbraw/zinc/59/69/51/569596951.db2.gz ZAYFTWJRNZWNQL-UHFFFAOYSA-N 0 0 484.987 5.768 50 30 JKEARN C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000008722176 569598832 /nfs/dbraw/zinc/59/88/32/569598832.db2.gz JBIDWFNTHJFRCY-UHFFFAOYSA-N 0 0 458.941 6.509 50 30 JKEARN CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N/c3cc(-c4ccccc4)nn3-c3ccccc3)cc2)cc1 ZINC000008722608 569599000 /nfs/dbraw/zinc/59/90/00/569599000.db2.gz AAVCZLJERJWLOA-PPFNPFNJSA-N 0 0 499.614 7.807 50 30 JKEARN C=CCSc1ncc(C=NNc2c(Cl)cc(Cl)cc2Cl)n1Cc1ccccc1 ZINC000008733674 569601626 /nfs/dbraw/zinc/60/16/26/569601626.db2.gz GJZSIQXHKDUCFS-BRJLIKDPSA-N 0 0 451.810 6.616 50 30 JKEARN Cn1nc(-c2ccccc2)c(/C=N/OCc2cccc(F)c2)c1Sc1ccc(Br)cc1 ZINC000008733614 569601677 /nfs/dbraw/zinc/60/16/77/569601677.db2.gz AIODZNSCKZDFSY-JFLMPSFJSA-N 0 0 496.405 6.691 50 30 JKEARN CC[C@H](C)Sc1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C(F)(F)F)c1 ZINC000058157631 569602090 /nfs/dbraw/zinc/60/20/90/569602090.db2.gz RWJAISWKAIIUJC-HNNXBMFYSA-N 0 0 462.541 5.718 50 30 JKEARN CCCc1ccc(C#N)c(SCc2c(C(=O)OCC)c3cc(O)c(Br)cc3n2C)n1 ZINC000059367506 569602787 /nfs/dbraw/zinc/60/27/87/569602787.db2.gz ZSWBRWJEUNVRIM-UHFFFAOYSA-N 0 0 488.407 5.335 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(Cl)ccc2C)c1C ZINC000032972014 569603994 /nfs/dbraw/zinc/60/39/94/569603994.db2.gz JOVHGBHAZPHPCU-UHFFFAOYSA-N 0 0 452.002 5.497 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(F)c(F)c2)Nc2ccc(C(C)C)cc2)c1C ZINC000032971999 569604025 /nfs/dbraw/zinc/60/40/25/569604025.db2.gz GSTISUPHKQNKRH-UHFFFAOYSA-N 0 0 453.537 5.320 50 30 JKEARN CCOc1cc(C#N)cc(Br)c1OC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 ZINC000032971914 569604041 /nfs/dbraw/zinc/60/40/41/569604041.db2.gz JRNAECHHLOEKSC-NRFANRHFSA-N 0 0 493.357 5.186 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(CC)c2C)Nc2cccc(C)c2)cc1OCC ZINC000032971976 569604058 /nfs/dbraw/zinc/60/40/58/569604058.db2.gz OPLMFCBHDJEBRG-UHFFFAOYSA-N 0 0 477.609 5.024 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(Br)c2)c1C ZINC000032972197 569604150 /nfs/dbraw/zinc/60/41/50/569604150.db2.gz ZNSWEKMPOGFLNY-UHFFFAOYSA-N 0 0 486.389 5.128 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Cl)Nc2cccc(Cl)c2C)c1C ZINC000032972148 569604165 /nfs/dbraw/zinc/60/41/65/569604165.db2.gz FBSRIRXCGMRWOB-UHFFFAOYSA-N 0 0 458.393 5.533 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(Br)cc2)c(C)n1 ZINC000032972805 569604434 /nfs/dbraw/zinc/60/44/34/569604434.db2.gz MPOTYCXQTXVTDR-UHFFFAOYSA-N 0 0 488.817 5.416 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972828 569604453 /nfs/dbraw/zinc/60/44/53/569604453.db2.gz KFQHQBSMRRSJCQ-UHFFFAOYSA-N 0 0 474.392 5.315 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(OC)c2)c(C)n1 ZINC000032972814 569604489 /nfs/dbraw/zinc/60/44/89/569604489.db2.gz DPIGFGYBYRLNCO-UHFFFAOYSA-N 0 0 461.610 5.306 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972832 569604522 /nfs/dbraw/zinc/60/45/22/569604522.db2.gz FLFKIWNLWOZTPA-UHFFFAOYSA-N 0 0 468.001 5.278 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(Cl)c2C)c(C)n1 ZINC000032972842 569604548 /nfs/dbraw/zinc/60/45/48/569604548.db2.gz VFPLNZRYLFGEMD-UHFFFAOYSA-N 0 0 467.017 5.027 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(CC)c2)c(C)n1 ZINC000032972932 569604576 /nfs/dbraw/zinc/60/45/76/569604576.db2.gz BLDHGVHTJOCCNQ-UHFFFAOYSA-N 0 0 459.638 5.860 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2cccc(C)c2)c(C)n1 ZINC000032972906 569604590 /nfs/dbraw/zinc/60/45/90/569604590.db2.gz RZHBOMIJUYBSSN-UHFFFAOYSA-N 0 0 468.399 5.071 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(OC)c(OC)c2)c(C)n1 ZINC000032973073 569604620 /nfs/dbraw/zinc/60/46/20/569604620.db2.gz CNELIXVCSGDJBL-UHFFFAOYSA-N 0 0 491.636 5.314 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2cccc(Br)c2)c(C)n1 ZINC000032973105 569604651 /nfs/dbraw/zinc/60/46/51/569604651.db2.gz KKUXFFGWUNZYAN-UHFFFAOYSA-N 0 0 488.817 5.416 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2cc(Cl)ccc2OC)c1C ZINC000032973204 569604734 /nfs/dbraw/zinc/60/47/34/569604734.db2.gz NDVBRVXWOJLZIM-UHFFFAOYSA-N 0 0 482.028 5.239 50 30 JKEARN CCOc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCc2c(C)nn(CC)c2C)cc1 ZINC000032973138 569604746 /nfs/dbraw/zinc/60/47/46/569604746.db2.gz TWMAEPWJICFMMV-UHFFFAOYSA-N 0 0 489.664 5.657 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(Br)cc2)c1C ZINC000032973180 569604750 /nfs/dbraw/zinc/60/47/50/569604750.db2.gz SQQBLBCBZVXNAR-UHFFFAOYSA-N 0 0 496.453 5.340 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Br)Nc2cc(C)ccc2C)c1C ZINC000032973236 569604795 /nfs/dbraw/zinc/60/47/95/569604795.db2.gz HBYVXEHZFBOFFK-UHFFFAOYSA-N 0 0 496.453 5.340 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccccc2C)c1C ZINC000032973166 569604805 /nfs/dbraw/zinc/60/48/05/569604805.db2.gz MRRAHUFBMQISEE-UHFFFAOYSA-N 0 0 459.638 5.566 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(C)c2)c1C ZINC000032973267 569604856 /nfs/dbraw/zinc/60/48/56/569604856.db2.gz PGLFLKHGXOGLGG-UHFFFAOYSA-N 0 0 459.638 5.566 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c(C)nn(CC)c1C ZINC000032973333 569604884 /nfs/dbraw/zinc/60/48/84/569604884.db2.gz OICBGRGQNAJLLG-UHFFFAOYSA-N 0 0 452.002 5.176 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1ccc(Cl)cc1C ZINC000032973867 569605183 /nfs/dbraw/zinc/60/51/83/569605183.db2.gz GSAIFDAOEUNKKP-UHFFFAOYSA-N 0 0 452.002 5.056 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(C)cc(C)c1 ZINC000032973683 569605196 /nfs/dbraw/zinc/60/51/96/569605196.db2.gz VGNOKUFWTTZBRU-UHFFFAOYSA-N 0 0 471.527 5.113 50 30 JKEARN CCCCCCCCCO[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2O[C@H]1[C@@H]1COC2(CCCCC2)O1 ZINC000059677225 569607277 /nfs/dbraw/zinc/60/72/77/569607277.db2.gz AWHHNRKKGBUCLW-LJXDPWEESA-N 0 0 466.659 5.999 50 30 biogenic JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cccs2)s1 ZINC000059671573 569607372 /nfs/dbraw/zinc/60/73/72/569607372.db2.gz KILCWELZTSEPSB-UHFFFAOYSA-N 0 0 484.302 7.672 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1=CN(c2ccc(Oc3ccccc3)cc2)c2ccccc2S1(=O)=O ZINC000032984232 569607412 /nfs/dbraw/zinc/60/74/12/569607412.db2.gz AZZFFQNCIDWGEL-UHFFFAOYSA-N 0 0 487.964 6.782 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(OC)c(Cl)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984215 569607420 /nfs/dbraw/zinc/60/74/20/569607420.db2.gz VBJJLZVGXYNFQX-UHFFFAOYSA-N 0 0 455.919 5.007 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984319 569607443 /nfs/dbraw/zinc/60/74/43/569607443.db2.gz RMGZTTMAMGPMNI-UHFFFAOYSA-N 0 0 484.371 5.498 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984318 569607445 /nfs/dbraw/zinc/60/74/45/569607445.db2.gz ZSXLIFCFKZYMPT-UHFFFAOYSA-N 0 0 474.365 6.042 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984361 569607517 /nfs/dbraw/zinc/60/75/17/569607517.db2.gz MDZVIHCQHVJUKP-UHFFFAOYSA-N 0 0 472.335 5.546 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(C(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984369 569607528 /nfs/dbraw/zinc/60/75/28/569607528.db2.gz ZUNBISAQLIAQLS-UHFFFAOYSA-N 0 0 451.519 5.607 50 30 JKEARN COc1cc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc(OC)c1OC ZINC000032984418 569607562 /nfs/dbraw/zinc/60/75/62/569607562.db2.gz NIUPLRSWSMHMBT-UHFFFAOYSA-N 0 0 497.544 5.118 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984464 569607598 /nfs/dbraw/zinc/60/75/98/569607598.db2.gz WVFNQAHRQVXTHC-UHFFFAOYSA-N 0 0 455.482 5.322 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(C(C)C)cc3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984474 569607625 /nfs/dbraw/zinc/60/76/25/569607625.db2.gz BCTPYOCNVJOYIY-UHFFFAOYSA-N 0 0 463.555 5.477 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984511 569607634 /nfs/dbraw/zinc/60/76/34/569607634.db2.gz ZQCUCIIWMSNYLV-UHFFFAOYSA-N 0 0 485.558 5.215 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984463 569607647 /nfs/dbraw/zinc/60/76/47/569607647.db2.gz VPZPWCAJFBTCFQ-UHFFFAOYSA-N 0 0 492.355 6.181 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984503 569607657 /nfs/dbraw/zinc/60/76/57/569607657.db2.gz STSLPGIYHUMCQR-UHFFFAOYSA-N 0 0 467.518 5.109 50 30 JKEARN CC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032997996 569611899 /nfs/dbraw/zinc/61/18/99/569611899.db2.gz YRRDYSGGTGBSNP-DEOSSOPVSA-N 0 0 459.575 5.301 50 30 JKEARN CCSc1nnc2c(n1)O[C@H](c1ccc(C#N)cc1)N(C(=O)CC)c1ccc(Cl)cc1-2 ZINC000032998059 569612039 /nfs/dbraw/zinc/61/20/39/569612039.db2.gz HXCOPGIJQMJSED-OAQYLSRUSA-N 0 0 451.939 5.010 50 30 JKEARN CC(=O)N1c2ccc(C)cc2-c2nnc(SCCC(C)C)nc2O[C@@H]1c1ccccc1C#N ZINC000032998024 569612044 /nfs/dbraw/zinc/61/20/44/569612044.db2.gz YOWQPGKFQVKWPR-XMMPIXPASA-N 0 0 459.575 5.301 50 30 JKEARN CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(=O)CC)c1ccc(Cl)cc1-2 ZINC000032998057 569612062 /nfs/dbraw/zinc/61/20/62/569612062.db2.gz HXCOPGIJQMJSED-NRFANRHFSA-N 0 0 451.939 5.010 50 30 JKEARN CCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032998159 569612163 /nfs/dbraw/zinc/61/21/63/569612163.db2.gz PFPCQYWOKAWTOH-OAQYLSRUSA-N 0 0 451.939 5.010 50 30 JKEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccc(N3CCc4sccc4C3)cc2)CC1 ZINC000062592061 569612548 /nfs/dbraw/zinc/61/25/48/569612548.db2.gz PTVMVTQJZCGRFJ-UHFFFAOYSA-N 0 0 499.596 5.286 50 30 JKEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)N[C@@H](c1ccccc1)c1cccc(Cl)c1 ZINC000062626220 569613674 /nfs/dbraw/zinc/61/36/74/569613674.db2.gz TVLAUKJOVWAJAX-VWLOTQADSA-N 0 0 484.991 5.001 50 30 JKEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)c2c1 ZINC000064473949 569618033 /nfs/dbraw/zinc/61/80/33/569618033.db2.gz YLULXXKBOMALQJ-UHFFFAOYSA-N 0 0 452.917 5.153 50 30 JKEARN C=CCc1cccc([C@H]2OC(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)=NN2C(C)=O)c1O ZINC000064567363 569619695 /nfs/dbraw/zinc/61/96/95/569619695.db2.gz PRNBHALOLWAULO-AREMUKBSSA-N 0 0 475.932 5.266 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)c(Cl)c2)ccc1O ZINC000033026416 569621175 /nfs/dbraw/zinc/62/11/75/569621175.db2.gz CIRZAMUAPVUWCP-RCDICMHDSA-N 0 0 471.340 5.962 50 30 JKEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5ccc(C)c(C)c5)o4)nc3C#N)CC2)cc1 ZINC000033026953 569621434 /nfs/dbraw/zinc/62/14/34/569621434.db2.gz VSFYMCSQLBRFID-UHFFFAOYSA-N 0 0 496.567 5.273 50 30 JKEARN CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000064624433 569623654 /nfs/dbraw/zinc/62/36/54/569623654.db2.gz FEBCMJRMESQQMH-UHFFFAOYSA-N 0 0 460.318 8.256 50 30 in-vitro JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3c4ccccc4nc(-c4ccco4)n13)CCCC2 ZINC000033328936 569624123 /nfs/dbraw/zinc/62/41/23/569624123.db2.gz VVJQBFVMNQQVSJ-UHFFFAOYSA-N 0 0 486.582 5.080 50 30 JKEARN Cc1cccc(-c2nc3sc(N4CCN(Cc5ccccc5C#N)CC4)nn3c2NC2CCCC2)c1 ZINC000064746753 569625737 /nfs/dbraw/zinc/62/57/37/569625737.db2.gz BZLBUZTUVQYFAZ-UHFFFAOYSA-N 0 0 497.672 5.315 50 30 JKEARN CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(Cc4ccc(C#N)cc4)CC3)nn21 ZINC000064746773 569625799 /nfs/dbraw/zinc/62/57/99/569625799.db2.gz VTHBSMIGXMESGO-UHFFFAOYSA-N 0 0 489.624 5.001 50 30 JKEARN Cc1cccc(-c2nc3sc(N4CCN(Cc5ccccc5C#N)CC4)nn3c2NC(C)(C)C)c1 ZINC000064746811 569625946 /nfs/dbraw/zinc/62/59/46/569625946.db2.gz BSSBGFAASGAQDK-UHFFFAOYSA-N 0 0 485.661 5.171 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3c4ccccc4C=CN32)cc1OC ZINC000033524625 569627282 /nfs/dbraw/zinc/62/72/82/569627282.db2.gz BOMUYDSLIPNAML-FULLSBAXSA-N 0 0 461.521 5.114 50 30 JKEARN COc1cc(/C=C2\SC(=S)N(c3ccc(C#N)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000033568906 569628030 /nfs/dbraw/zinc/62/80/30/569628030.db2.gz LVMUJGUPGGSABO-QRVIBDJDSA-N 0 0 476.554 5.691 50 30 JKEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c(S(=O)(=O)c3ccc(Cl)cc3)csc21 ZINC000064798793 569630799 /nfs/dbraw/zinc/63/07/99/569630799.db2.gz CIXXFKGTWOJIRE-QGZVFWFLSA-N 0 0 459.976 5.273 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000033696329 569630906 /nfs/dbraw/zinc/63/09/06/569630906.db2.gz WTCBYSIMAGWCCW-MPFGFTFXSA-N 0 0 469.519 6.263 50 30 JKEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 ZINC000064798835 569630907 /nfs/dbraw/zinc/63/09/07/569630907.db2.gz FQCCKGJYUSNSHR-SFHVURJKSA-N 0 0 459.976 5.273 50 30 JKEARN COc1cc(C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000033751333 569633517 /nfs/dbraw/zinc/63/35/17/569633517.db2.gz RPZFEUKKHLCYNI-RCCKNPSSSA-N 0 0 471.553 6.575 50 30 JKEARN COc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000033768035 569634025 /nfs/dbraw/zinc/63/40/25/569634025.db2.gz NREMLIMUOUJJJX-YDZHTSKRSA-N 0 0 476.941 6.040 50 30 JKEARN CCOc1cc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000033787967 569635114 /nfs/dbraw/zinc/63/51/14/569635114.db2.gz PZQDDUKDXQPKBU-ZVHZXABRSA-N 0 0 490.968 6.430 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/C=C\c1ccccc1 ZINC000033907383 569637319 /nfs/dbraw/zinc/63/73/19/569637319.db2.gz LIWNHFXUAIQDHK-MSDVTEOZSA-N 0 0 454.367 7.425 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 ZINC000033930668 569637842 /nfs/dbraw/zinc/63/78/42/569637842.db2.gz QYQMXLBPSRINPT-RENKFEOJSA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000033927834 569637846 /nfs/dbraw/zinc/63/78/46/569637846.db2.gz GNESEKUIZGCCNM-CPTIDLKLSA-N 0 0 459.542 5.119 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1 ZINC000033930615 569637855 /nfs/dbraw/zinc/63/78/55/569637855.db2.gz VRSQPJPADYNZPN-BYKKXRHASA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000033927833 569637879 /nfs/dbraw/zinc/63/78/79/569637879.db2.gz GNESEKUIZGCCNM-KVYOAWSJSA-N 0 0 459.542 5.119 50 30 JKEARN O=C(Nc1ccc(F)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1cccc(Br)c1 ZINC000064874186 569641345 /nfs/dbraw/zinc/64/13/45/569641345.db2.gz BZAHWPALDHROJD-OAQYLSRUSA-N 0 0 481.325 5.059 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21 ZINC000064874033 569641232 /nfs/dbraw/zinc/64/12/32/569641232.db2.gz IMXCHBHSIVOXBV-QHCPKHFHSA-N 0 0 476.964 5.456 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(C)cc3)cnn21 ZINC000064874031 569641252 /nfs/dbraw/zinc/64/12/52/569641252.db2.gz YKHIVORPHUEEBC-XMMPIXPASA-N 0 0 456.546 5.111 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2cccc(Br)c2)C1 ZINC000064874020 569641262 /nfs/dbraw/zinc/64/12/62/569641262.db2.gz NKKADYIDDGRSDZ-JOCHJYFZSA-N 0 0 491.389 5.556 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(Br)cc2)cc1 ZINC000064874180 569641410 /nfs/dbraw/zinc/64/14/10/569641410.db2.gz ULPMASUMDIHSQQ-JOCHJYFZSA-N 0 0 477.362 5.228 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2cccc(Cl)c2)cc1 ZINC000064874124 569641422 /nfs/dbraw/zinc/64/14/22/569641422.db2.gz OMRBGXNKDAPVBO-HSZRJFAPSA-N 0 0 462.937 5.210 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Cl)cc1Cl ZINC000064874235 569641486 /nfs/dbraw/zinc/64/14/86/569641486.db2.gz SGGNAZDSWQEKJG-NRFANRHFSA-N 0 0 487.774 6.118 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1c(Cl)cccc1Cl ZINC000064874243 569641512 /nfs/dbraw/zinc/64/15/12/569641512.db2.gz PRFVCDYORWGNEU-OAQYLSRUSA-N 0 0 487.774 6.118 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2c(Cl)cccc2Cl)cc1 ZINC000064874246 569641540 /nfs/dbraw/zinc/64/15/40/569641540.db2.gz IGFQEDQQOZDFKS-HSZRJFAPSA-N 0 0 497.382 5.863 50 30 JKEARN O=C(Nc1ccccc1)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1c(Cl)cccc1Cl ZINC000064874238 569641590 /nfs/dbraw/zinc/64/15/90/569641590.db2.gz IBCSWALITQVBAQ-OAQYLSRUSA-N 0 0 453.329 5.464 50 30 JKEARN CCOc1cc(/C=C2/CC/C(=C/c3cc(Cl)c(OC)c(OCC)c3)C2=O)cc(Cl)c1OC ZINC000034702005 569649195 /nfs/dbraw/zinc/64/91/95/569649195.db2.gz NWHJSFVYKKQPEA-XFQWXJFMSA-N 0 0 477.384 6.638 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1OC ZINC000034714211 569651554 /nfs/dbraw/zinc/65/15/54/569651554.db2.gz BOVPHZTYEGYRRD-BOPFTXTBSA-N 0 0 479.783 5.568 50 30 JKEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4c(F)cccc4Cl)cc3)n2)CC1 ZINC000034717236 569652001 /nfs/dbraw/zinc/65/20/01/569652001.db2.gz OLAUERCNYXFLTJ-UHFFFAOYSA-N 0 0 471.985 5.125 50 30 JKEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)cc4)cc3Cl)n2)CC1 ZINC000034717495 569652220 /nfs/dbraw/zinc/65/22/20/569652220.db2.gz XHAIYZYCTWYYNW-UHFFFAOYSA-N 0 0 488.440 5.640 50 30 JKEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4ccc(Cl)cc4)cc3F)n2)CC1 ZINC000034723075 569652568 /nfs/dbraw/zinc/65/25/68/569652568.db2.gz VIZMKTISNHVUFH-UHFFFAOYSA-N 0 0 471.985 5.125 50 30 JKEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000065034398 569652710 /nfs/dbraw/zinc/65/27/10/569652710.db2.gz DLDDDUKBNZJYSY-UHFFFAOYSA-N 0 0 468.479 5.379 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000034808341 569661432 /nfs/dbraw/zinc/66/14/32/569661432.db2.gz FLHUCTGDLCYWHY-UBFVSLLYSA-N 0 0 480.365 5.733 50 30 JKEARN C=CCNC(=O)N1CCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccc(C)cc32)C[C@@H]1C ZINC000034814451 569662669 /nfs/dbraw/zinc/66/26/69/569662669.db2.gz UYVOOCSMCUARIE-INIZCTEOSA-N 0 0 458.484 5.100 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN21 ZINC000034853689 569667281 /nfs/dbraw/zinc/66/72/81/569667281.db2.gz ZOQGEIWQMCWZFO-BHIFYINESA-N 0 0 478.365 5.730 50 30 JKEARN O=C1/C(=C/c2ccc(O)c(Br)c2)S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000034894847 569669464 /nfs/dbraw/zinc/66/94/64/569669464.db2.gz NESOAEXYHGXFKE-MZURAFEFSA-N 0 0 465.372 5.959 50 30 JKEARN Cc1ccc(NC(=N[C@H](C)c2ccccc2)C(=N[C@@H](C)c2ccccc2)Nc2ccc(C)cc2)cc1 ZINC000035131349 569675544 /nfs/dbraw/zinc/67/55/44/569675544.db2.gz VSQPXAOSEZHHEW-WMPKNSHKSA-N 0 0 474.652 7.956 50 30 JKEARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000035132408 569675546 /nfs/dbraw/zinc/67/55/46/569675546.db2.gz QVYJYDHIEKEAKW-AFUMVMLFSA-N 0 0 488.540 5.912 50 30 JKEARN Cc1ccc(C(=O)c2c3cc(C#N)c(C#N)cc3oc2C2=CNC(=S)N[C@@H]2c2ccccc2)cc1 ZINC000066089261 569676894 /nfs/dbraw/zinc/67/68/94/569676894.db2.gz HTVZIYFBGRLDKG-RUZDIDTESA-N 0 0 474.545 5.275 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1 ZINC000035350963 569681681 /nfs/dbraw/zinc/68/16/81/569681681.db2.gz ABIAONRBDLIDLI-PTUXOGIPSA-N 0 0 493.625 5.242 50 30 JKEARN Cc1ccc(SCc2cccc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c2)c(C)c1 ZINC000035413673 569691992 /nfs/dbraw/zinc/69/19/92/569691992.db2.gz WFFJSLZXABRAOH-UHFFFAOYSA-N 0 0 493.654 5.319 50 30 JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000070664645 569695479 /nfs/dbraw/zinc/69/54/79/569695479.db2.gz QOSWRJIBJZXASV-WXHJUPHHSA-N 0 0 496.698 9.180 50 30 biogenic JKEARN CCCCCCCCOc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000070680834 569695679 /nfs/dbraw/zinc/69/56/79/569695679.db2.gz PMFGUSIDXULIJE-DHLKQENFSA-N 0 0 450.579 5.604 50 30 biogenic JKEARN CCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC ZINC000070687500 569695685 /nfs/dbraw/zinc/69/56/85/569695685.db2.gz ODYLVZFQEUIVDY-KUFXCBRLSA-N 0 0 462.634 6.072 50 30 biogenic JKEARN CCCCCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000070687448 569695709 /nfs/dbraw/zinc/69/57/09/569695709.db2.gz WAKFJZUUTHQIII-LJAQVGFWSA-N 0 0 486.616 5.498 50 30 biogenic JKEARN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070698551 569695779 /nfs/dbraw/zinc/69/57/79/569695779.db2.gz QLNPHOFFQQFVKE-XISGTKFRSA-N 0 0 484.809 9.808 50 30 biogenic JKEARN C/C=C/C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]32)C1 ZINC000070698774 569695811 /nfs/dbraw/zinc/69/58/11/569695811.db2.gz YYWAAMFXRSFWRH-TYPRLTKDSA-N 0 0 454.739 8.804 50 30 biogenic JKEARN CCCCCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000070692408 569695830 /nfs/dbraw/zinc/69/58/30/569695830.db2.gz OIVUASWZTXTPGT-QHCPKHFHSA-N 0 0 496.648 5.635 50 30 biogenic JKEARN COc1ccc(C(=O)CSc2nc(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)c2C#N)cc1 ZINC000072333699 569703334 /nfs/dbraw/zinc/70/33/34/569703334.db2.gz HEXCUIQGQPOZPN-UHFFFAOYSA-N 0 0 496.588 6.288 50 30 JKEARN CC1(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc1o2 ZINC000073371700 569704405 /nfs/dbraw/zinc/70/44/05/569704405.db2.gz JYZBPHTYRCOHCJ-BASFJDSNSA-N 0 0 464.558 5.086 50 30 JKEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@H]1c1ccc(F)cc1 ZINC000078549877 569706310 /nfs/dbraw/zinc/70/63/10/569706310.db2.gz RLBGCGIAKZZHPR-LJQANCHMSA-N 0 0 452.309 5.137 50 30 JKEARN COc1ccc(OC)c([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCCCC2)c1 ZINC000035671875 569706367 /nfs/dbraw/zinc/70/63/67/569706367.db2.gz CMZZNIRKDIWORA-QHCPKHFHSA-N 0 0 496.995 5.435 50 30 JKEARN C=CCOc1cc(Br)c(/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)cc1OCC ZINC000083293456 569708379 /nfs/dbraw/zinc/70/83/79/569708379.db2.gz TYKZFOMOTCGBHO-UNOMPAQXSA-N 0 0 455.352 5.527 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1CC ZINC000083313509 569708552 /nfs/dbraw/zinc/70/85/52/569708552.db2.gz CDEODLBYFLSWTC-IXQMQDOZSA-N 0 0 456.567 6.349 50 30 JKEARN Cc1cccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc54)cc3)S2)c1 ZINC000083327911 569708696 /nfs/dbraw/zinc/70/86/96/569708696.db2.gz VOBUBZGDUJUCLE-ONUIUJJFSA-N 0 0 450.563 6.619 50 30 JKEARN Cc1sc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc32)c(C#N)c1-c1ccc(F)cc1 ZINC000085400886 569710251 /nfs/dbraw/zinc/71/02/51/569710251.db2.gz OOZCNSCHFINLFM-UHFFFAOYSA-N 0 0 491.591 7.819 50 30 JKEARN CC[C@@H](SC1=N/C(=C/c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1ccccc1C#N ZINC000085417041 569710694 /nfs/dbraw/zinc/71/06/94/569710694.db2.gz DWSFCWYSMAUETD-YVJFHRMNSA-N 0 0 466.566 5.452 50 30 JKEARN COc1ccc(NC(C)=C2C(=Nc3nc4ccccc4o3)SN=C2C(F)(F)F)cc1OC ZINC000085427890 569710833 /nfs/dbraw/zinc/71/08/33/569710833.db2.gz KLSWFTTUUQUMQE-ZUQDWNNLSA-N 0 0 462.453 5.926 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(CC)c2)cc1 ZINC000085581312 569711015 /nfs/dbraw/zinc/71/10/15/569711015.db2.gz ZCQDDTQVHWBNHV-UHFFFAOYSA-N 0 0 454.574 5.570 50 30 JKEARN Cc1ccccc1Cn1c(C(=O)N2CCN(C(=O)Nc3ccc(C#N)cc3)[C@@H](C)C2)cc2ccsc21 ZINC000035844462 569715214 /nfs/dbraw/zinc/71/52/14/569715214.db2.gz FMNCPCHVINIUHP-FQEVSTJZSA-N 0 0 497.624 5.310 50 30 JKEARN CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC ZINC000085810523 569715476 /nfs/dbraw/zinc/71/54/76/569715476.db2.gz KUVAEMGNHJQSMH-UHFFFAOYSA-N 0 0 456.708 7.276 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1Oc1ccccc1)sc1c2CCC1 ZINC000089913991 569720367 /nfs/dbraw/zinc/72/03/67/569720367.db2.gz XPGIVVLWFACXNZ-UHFFFAOYSA-N 0 0 489.622 5.656 50 30 JKEARN C#CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC4(N=N4)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000095100102 569721758 /nfs/dbraw/zinc/72/17/58/569721758.db2.gz ZJMZIZZWLLQHJO-ZONXIEPESA-N 0 0 482.709 6.541 50 30 JKEARN O=C1C[C@@H](SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1cccc2ccccc21 ZINC000095395294 569723203 /nfs/dbraw/zinc/72/32/03/569723203.db2.gz NXJWJCWKUJMRGK-XMMPIXPASA-N 0 0 451.551 6.005 50 30 JKEARN Cc1ccc2oc(SCc3noc(CCC(=O)Nc4sc5c(c4C#N)CC[C@H](C)C5)n3)nc2c1 ZINC000095481921 569724916 /nfs/dbraw/zinc/72/49/16/569724916.db2.gz KLLVBUXVCYZZPR-AWEZNQCLSA-N 0 0 493.614 5.441 50 30 JKEARN FC(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1 ZINC000095537665 569726014 /nfs/dbraw/zinc/72/60/14/569726014.db2.gz UBYJCLQWBVLKJL-UHFFFAOYSA-N 0 0 454.108 5.624 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4ccc(C#N)cc4)cccn3c2=O)nn1-c1cccc(Cl)c1 ZINC000035911377 569726539 /nfs/dbraw/zinc/72/65/39/569726539.db2.gz DENAGWINZIVBBT-UHFFFAOYSA-N 0 0 481.943 5.268 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000097950716 569747173 /nfs/dbraw/zinc/74/71/73/569747173.db2.gz KJVZDUOYLCOJLQ-HNNXBMFYSA-N 0 0 459.270 5.799 50 30 JKEARN CCCCCCCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(OC)c(OC)cc12 ZINC000095609057 569727999 /nfs/dbraw/zinc/72/79/99/569727999.db2.gz RVNYQBXCECLQPA-UHFFFAOYSA-N 0 0 488.544 5.022 50 30 JKEARN N#Cc1c(OCC(F)(F)F)ccc(Sc2ncccc2C(F)(F)F)c1OCC(F)(F)F ZINC000095660902 569728491 /nfs/dbraw/zinc/72/84/91/569728491.db2.gz KLWJHRVBCHVBOY-UHFFFAOYSA-N 0 0 476.320 6.005 50 30 JKEARN N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681882 569728562 /nfs/dbraw/zinc/72/85/62/569728562.db2.gz QXBUHLMUCFBZOL-UHFFFAOYSA-N 0 0 495.079 6.155 50 30 JKEARN C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)c1cn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 ZINC000095691856 569728581 /nfs/dbraw/zinc/72/85/81/569728581.db2.gz DBCRZHLNYBRGTE-JTQLQIEISA-N 0 0 497.317 5.974 50 30 JKEARN OC/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681672 569728601 /nfs/dbraw/zinc/72/86/01/569728601.db2.gz SZUDACTYWYPFLY-OWOJBTEDSA-N 0 0 476.126 5.544 50 30 JKEARN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@@H]1CO1 ZINC000095681700 569728613 /nfs/dbraw/zinc/72/86/13/569728613.db2.gz AVKVPTNDWAGIMH-SCSAIBSYSA-N 0 0 488.162 5.114 50 30 JKEARN Cc1nc(C(F)(F)F)ccc1C(=O)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 ZINC000095739709 569728678 /nfs/dbraw/zinc/72/86/78/569728678.db2.gz CGMMHICJFPCJIG-UHFFFAOYSA-N 0 0 497.313 7.063 50 30 JKEARN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC ZINC000095713859 569728680 /nfs/dbraw/zinc/72/86/80/569728680.db2.gz FDWVAQFAMZLCAX-NBNLIBPQSA-N 0 0 453.752 7.222 50 30 in-vitro JKEARN Fc1c(F)c(-c2c(F)c(F)c(Br)c(F)c2F)c(F)c(F)c1Br ZINC000095719236 569728738 /nfs/dbraw/zinc/72/87/38/569728738.db2.gz YXLMNFVUNLCJJY-UHFFFAOYSA-N 0 0 455.924 5.991 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)ccc1F)c1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1F ZINC000095739701 569728768 /nfs/dbraw/zinc/72/87/68/569728768.db2.gz MGKZMTYJHGIQAG-UHFFFAOYSA-N 0 0 488.334 6.507 50 30 JKEARN CCCCCCCCCC(=O)OCCCN1CCN(C(=O)CCCCCCCCC)CC1 ZINC000095811634 569728814 /nfs/dbraw/zinc/72/88/14/569728814.db2.gz FMYTXMPYTNJIMY-UHFFFAOYSA-N 0 0 452.724 6.345 50 30 JKEARN CO[C@H]1C(=O)C(CC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C(=O)[C@H]1OC ZINC000095851253 569729261 /nfs/dbraw/zinc/72/92/61/569729261.db2.gz MDLQEORKYVBTDV-OZKQNUOHSA-N 0 0 456.667 7.021 50 30 JKEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1 ZINC000095926382 569730389 /nfs/dbraw/zinc/73/03/89/569730389.db2.gz RTHUKEISGHTPQY-UHFFFAOYSA-N 0 0 490.610 5.144 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000095927188 569730507 /nfs/dbraw/zinc/73/05/07/569730507.db2.gz XTXQNCRTUKAQGM-CYVLTUHYSA-N 0 0 482.631 5.071 50 30 JKEARN CCCCCCCCCCCCCCCCCCNc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000096021462 569731905 /nfs/dbraw/zinc/73/19/05/569731905.db2.gz CHHATLQOLLSYRK-UHFFFAOYSA-N 0 0 474.737 9.341 50 30 JKEARN CCCCCCCCCCCNc1c(CCCCCCCC)c(C)c(C#N)c2nc3ccccc3n21 ZINC000096021449 569731917 /nfs/dbraw/zinc/73/19/17/569731917.db2.gz DRYYNNMBCOECMH-UHFFFAOYSA-N 0 0 488.764 9.513 50 30 JKEARN N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)C2CCN(C(=O)/C=C\c3ccccc3)CC2)cc1 ZINC000096032785 569732135 /nfs/dbraw/zinc/73/21/35/569732135.db2.gz UKHYKMKDEKWDET-YPKPFQOOSA-N 0 0 481.571 5.178 50 30 JKEARN COc1cc(C=CC(=O)OCC(=O)c2c3ccccc3n(C)c2-c2ccccc2)ccc1OCC#N ZINC000096113600 569732895 /nfs/dbraw/zinc/73/28/95/569732895.db2.gz IVALDGDXYVNRRF-SQFISAMPSA-N 0 0 480.520 5.196 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000097950694 569747191 /nfs/dbraw/zinc/74/71/91/569747191.db2.gz NLJZLMZYUQBDJE-HNNXBMFYSA-N 0 0 469.822 5.054 50 30 JKEARN C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2cc(OC)c3c(occ(-c4ccc(OC)cc4)c3=O)c21 ZINC000096115974 569734893 /nfs/dbraw/zinc/73/48/93/569734893.db2.gz SHXLWQGEXCENOJ-OAQYLSRUSA-N 0 0 498.531 5.873 50 30 biogenic JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1C)C(Cl)(Cl)Cl ZINC000097950812 569747192 /nfs/dbraw/zinc/74/71/92/569747192.db2.gz ZWTWSFUABDTJRV-QHCPKHFHSA-N 0 0 477.948 8.311 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000097950879 569747267 /nfs/dbraw/zinc/74/72/67/569747267.db2.gz OJFUYQLSRJOZGN-KRWDZBQOSA-N 0 0 462.676 7.359 50 30 JKEARN Cn1c(=O)c(C(=O)/C=C\c2cccc3ncccc23)c(-c2ccccc2)c2cc(Cl)ccc21 ZINC000096190023 569737200 /nfs/dbraw/zinc/73/72/00/569737200.db2.gz MFSNTNMDZFVJBY-QINSGFPZSA-N 0 0 450.925 6.303 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000096558249 569740912 /nfs/dbraw/zinc/74/09/12/569740912.db2.gz NUJHJBOKCDRZRN-UBFVSLLYSA-N 0 0 480.911 5.532 50 30 JKEARN COc1cc(/C=C2/CCC/C(=C/c3ccc(OC(C)C)c(OC)c3)C2=O)ccc1OC(C)C ZINC000096545032 569740914 /nfs/dbraw/zinc/74/09/14/569740914.db2.gz MHTJJWCVAZJQCA-VMTNTFKOSA-N 0 0 450.575 6.498 50 30 JKEARN COc1ccc(N=C2S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000096545021 569740928 /nfs/dbraw/zinc/74/09/28/569740928.db2.gz KWRJRFRSRBTEQG-OTWBWGFJSA-N 0 0 497.576 5.752 50 30 JKEARN Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc5ccccc54)cc3)S2)cc1 ZINC000096563595 569741295 /nfs/dbraw/zinc/74/12/95/569741295.db2.gz WYJVNNRPLLDDJK-ONUIUJJFSA-N 0 0 450.563 6.619 50 30 JKEARN N#C[C@@H]1[C@H](c2cccc(Cl)c2)[C@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3cc(O)ccc3N21 ZINC000096576541 569741491 /nfs/dbraw/zinc/74/14/91/569741491.db2.gz IKSBERCFQDGQQM-HIQYAUPDSA-N 0 0 451.913 5.330 50 30 JKEARN CCOc1cc(/C=C2/CC/C(=C/c3ccc(OC(C)C)c(OCC)c3)C2=O)ccc1OC(C)C ZINC000096594401 569742369 /nfs/dbraw/zinc/74/23/69/569742369.db2.gz VONYJVJPEGMJCS-MPKYGIEOSA-N 0 0 464.602 6.888 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2ccc(N(CC)CC)cc2)C(=O)N1c1ccccc1CC ZINC000096594369 569742375 /nfs/dbraw/zinc/74/23/75/569742375.db2.gz MUBOSKIINMKORN-QYTBTPMCSA-N 0 0 483.681 7.466 50 30 JKEARN COc1cc(/C=C2\CC(C)C/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC ZINC000096601971 569742526 /nfs/dbraw/zinc/74/25/26/569742526.db2.gz MJDXFEMLLSXKAL-DIEJBQTFSA-N 0 0 468.546 5.204 50 30 JKEARN O=C1CC(c2ccco2)CC(=O)C1=C1SC2=C(S1)S[C@H]1c3ccccc3C[C@H]1S2 ZINC000096602606 569742614 /nfs/dbraw/zinc/74/26/14/569742614.db2.gz DBCUZXCXGIFCNO-MKFRLIFGSA-N 0 0 456.635 6.259 50 30 JKEARN COCCN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)S/C1=N\c1ccccc1 ZINC000096793083 569743044 /nfs/dbraw/zinc/74/30/44/569743044.db2.gz IIUVRASICFHZQG-XMVKSMNGSA-N 0 0 492.604 5.812 50 30 JKEARN C=CCS[C@]1(Br)NC(C)(C)C[C@@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)N1 ZINC000096834719 569743306 /nfs/dbraw/zinc/74/33/06/569743306.db2.gz LBLNKOBDGQOXLL-YMPZKCBVSA-N 0 0 475.452 5.398 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2CC)cc1 ZINC000097464911 569745081 /nfs/dbraw/zinc/74/50/81/569745081.db2.gz UIZWLHCTYPAEFZ-SFLUQZEPSA-N 0 0 465.402 6.415 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2OCC)S/C1=N/c1ccc(OCC)cc1 ZINC000097464891 569745086 /nfs/dbraw/zinc/74/50/86/569745086.db2.gz LXPYXBCBBITIJI-SJRNUSAWSA-N 0 0 481.662 6.344 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)S/C1=N/c1ccc(OC)cc1 ZINC000097466923 569745201 /nfs/dbraw/zinc/74/52/01/569745201.db2.gz YLFJVDZTJWZYHG-SOMGSRHFSA-N 0 0 486.391 5.374 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Br)cc(OCC)c2O)S/C1=N/c1ccc(OC)cc1 ZINC000097466919 569745249 /nfs/dbraw/zinc/74/52/49/569745249.db2.gz YXVLWLVMPSKNBO-QLIPUSLZSA-N 0 0 491.407 5.576 50 30 JKEARN COc1cc(OCc2ccccc2)ccc1C(=O)/C=C\c1ccc(OCc2ccccc2)cc1 ZINC000097475238 569745265 /nfs/dbraw/zinc/74/52/65/569745265.db2.gz QEVLPBMXBCAMNQ-RGEXLXHISA-N 0 0 450.534 6.749 50 30 JKEARN Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)C=Cc3cc(C(F)(F)F)ccc3Cl)C=C1)N2 ZINC000097675950 569745856 /nfs/dbraw/zinc/74/58/56/569745856.db2.gz HFJGFVMWSSUWDJ-UYIQFIKDSA-N 0 0 472.919 7.203 50 30 JKEARN C[C@@H]1CCC[C@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000097945000 569746679 /nfs/dbraw/zinc/74/66/79/569746679.db2.gz ZUOJLKWOJPKGHI-XDQVBPFNSA-N 0 0 480.440 5.107 50 30 JKEARN CCCCCCCCCCCCNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc21 ZINC000097944987 569746686 /nfs/dbraw/zinc/74/66/86/569746686.db2.gz QNBFXLKASNGYMA-UHFFFAOYSA-N 0 0 460.662 7.951 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(NCCCCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000097946616 569746819 /nfs/dbraw/zinc/74/68/19/569746819.db2.gz ZYSJUWBIDJPCML-SILNSSARSA-N 0 0 486.707 5.777 50 30 JKEARN CCCCCCCCOc1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1 ZINC000097949426 569746889 /nfs/dbraw/zinc/74/68/89/569746889.db2.gz ZPLDNHNAZCYTQZ-UHFFFAOYSA-N 0 0 456.626 8.056 50 30 JKEARN CCCCCCCCOC(=O)[C@@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@@H](O)c1ccccc1 ZINC000097949455 569746909 /nfs/dbraw/zinc/74/69/09/569746909.db2.gz WPFJZNLMUCMLGJ-CONSDPRKSA-N 0 0 499.651 6.311 50 30 JKEARN CCCCCCCCCCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097949588 569746910 /nfs/dbraw/zinc/74/69/10/569746910.db2.gz NFXPFGWLTNJDSQ-UHFFFAOYSA-N 0 0 499.681 5.075 50 30 JKEARN CCCCCCCCCCCc1ccc(-c2ccc(OCCCCCCCCCC)c(F)c2)nc1 ZINC000097949779 569746917 /nfs/dbraw/zinc/74/69/17/569746917.db2.gz YBSDGIKUCNQZSJ-UHFFFAOYSA-N 0 0 483.756 10.481 50 30 JKEARN CCCCCCCCOC(=O)[C@@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@H](O)c1ccccc1 ZINC000097949453 569746918 /nfs/dbraw/zinc/74/69/18/569746918.db2.gz WPFJZNLMUCMLGJ-IOWSJCHKSA-N 0 0 499.651 6.311 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)Nc1cc(N(C)C)nc2ccccc21 ZINC000097949456 569746927 /nfs/dbraw/zinc/74/69/27/569746927.db2.gz YYVMZDYUGMHDTQ-UHFFFAOYSA-N 0 0 453.715 8.501 50 30 JKEARN CCCCCCCCCCCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097949556 569746934 /nfs/dbraw/zinc/74/69/34/569746934.db2.gz PRXSTTFSWKNPLN-UHFFFAOYSA-N 0 0 456.656 5.637 50 30 JKEARN CCCCCCCN1C(=O)N(c2ccccc2C)[C@@H](N(O)C(=O)Nc2ccccc2C)C1(C)C ZINC000097949466 569746943 /nfs/dbraw/zinc/74/69/43/569746943.db2.gz DEEKXAGPYHXNPA-DEOSSOPVSA-N 0 0 466.626 6.544 50 30 JKEARN CCCCCCCCCCCCn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000097949563 569746952 /nfs/dbraw/zinc/74/69/52/569746952.db2.gz HJLCDBYMERDSFZ-UHFFFAOYSA-N 0 0 491.101 6.290 50 30 JKEARN CCCCCCCCCCCCCCCCNc1c2c(c(C#N)c3nc4ccccc4n31)CCC2 ZINC000097949805 569747020 /nfs/dbraw/zinc/74/70/20/569747020.db2.gz LUMXXMKOXFNTCX-UHFFFAOYSA-N 0 0 472.721 8.741 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl ZINC000097950635 569747025 /nfs/dbraw/zinc/74/70/25/569747025.db2.gz NGAZTAGXDKNKRB-OAHLLOKOSA-N 0 0 493.715 6.453 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl ZINC000097950676 569747098 /nfs/dbraw/zinc/74/70/98/569747098.db2.gz XGDNHNDBPXQCCC-HNNXBMFYSA-N 0 0 493.715 6.453 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097950706 569747166 /nfs/dbraw/zinc/74/71/66/569747166.db2.gz CMDRWEUJNDHTDC-INIZCTEOSA-N 0 0 454.851 5.155 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1cccc(C)c1)C(Cl)(Cl)Cl ZINC000097950736 569747169 /nfs/dbraw/zinc/74/71/69/569747169.db2.gz FAWAAIYXJVWPRJ-HSZRJFAPSA-N 0 0 477.948 8.311 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000097950895 569747256 /nfs/dbraw/zinc/74/72/56/569747256.db2.gz ZVJRSADUHCDJER-QFIPXVFZSA-N 0 0 498.366 8.656 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097950892 569747264 /nfs/dbraw/zinc/74/72/64/569747264.db2.gz OEXQFFNMXMLVGY-OAQYLSRUSA-N 0 0 494.891 7.520 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000097950938 569747297 /nfs/dbraw/zinc/74/72/97/569747297.db2.gz OAHFYPMLCIRBKW-NRFANRHFSA-N 0 0 484.339 8.266 50 30 JKEARN O=C(Nc1ccccc1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097951006 569747304 /nfs/dbraw/zinc/74/73/04/569747304.db2.gz REBUWUYBQWMKCM-UHFFFAOYSA-N 0 0 457.161 5.503 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000097950897 569747305 /nfs/dbraw/zinc/74/73/05/569747305.db2.gz DQORMZLPJIQQCP-QFIPXVFZSA-N 0 0 498.366 8.656 50 30 JKEARN CCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000097951219 569747335 /nfs/dbraw/zinc/74/73/35/569747335.db2.gz PSPGBYBRADQCNN-MFMCTBQISA-N 0 0 470.613 7.287 50 30 JKEARN CCCCCCCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000097951378 569747357 /nfs/dbraw/zinc/74/73/57/569747357.db2.gz NMMVOJHWZLIEQN-XMMPIXPASA-N 0 0 499.652 5.916 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097951669 569747362 /nfs/dbraw/zinc/74/73/62/569747362.db2.gz GRFFEYUGVCPDAU-SANMLTNESA-N 0 0 486.653 7.361 50 30 JKEARN CCCCCCCCCCCCCCCCn1c2ccccc2nc1NCc1cc(Cl)ccc1O ZINC000097951404 569747413 /nfs/dbraw/zinc/74/74/13/569747413.db2.gz WMDMGCHLJBADIJ-UHFFFAOYSA-N 0 0 498.155 9.489 50 30 JKEARN CCCCCCCCn1c(N)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000097954118 569747501 /nfs/dbraw/zinc/74/75/01/569747501.db2.gz MYAFLYIJCFYQBK-UHFFFAOYSA-N 0 0 450.608 5.668 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc21 ZINC000097953086 569747527 /nfs/dbraw/zinc/74/75/27/569747527.db2.gz VZQXJNBYPXIGPO-UHFFFAOYSA-N 0 0 469.511 5.875 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097953115 569747551 /nfs/dbraw/zinc/74/75/51/569747551.db2.gz WFOAUKNRVJMJST-VWLOTQADSA-N 0 0 471.663 5.428 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097953114 569747569 /nfs/dbraw/zinc/74/75/69/569747569.db2.gz WFOAUKNRVJMJST-RUZDIDTESA-N 0 0 471.663 5.428 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000097954482 569747616 /nfs/dbraw/zinc/74/76/16/569747616.db2.gz VNPDQNYVXPCIOU-XMMPIXPASA-N 0 0 475.677 7.486 50 30 JKEARN CCCCCCCSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 ZINC000097954858 569747704 /nfs/dbraw/zinc/74/77/04/569747704.db2.gz GXVHLAMPTJXXNX-UHFFFAOYSA-N 0 0 470.708 6.754 50 30 JKEARN CCCCCCCCCCCCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21 ZINC000097954225 569747725 /nfs/dbraw/zinc/74/77/25/569747725.db2.gz RIUCCLADTZDYBE-UHFFFAOYSA-N 0 0 471.649 7.340 50 30 JKEARN CCCCCCCCOc1ccc(C=C2SC(Nc3ccccc3OCC)=NC2=O)cc1 ZINC000097959609 569747827 /nfs/dbraw/zinc/74/78/27/569747827.db2.gz LSGGTRXUOVPZSY-CLCOLTQESA-N 0 0 452.620 6.907 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cn(Cc4cccc(C)c4)c4ccccc34)C2=N)S1 ZINC000097958462 569747838 /nfs/dbraw/zinc/74/78/38/569747838.db2.gz OIVIBFFLKIAOLH-DAVZBEIMSA-N 0 0 497.668 6.978 50 30 JKEARN CCCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CCCC)cc3)S2)cc1 ZINC000097959791 569747919 /nfs/dbraw/zinc/74/79/19/569747919.db2.gz SDIQOFCPXGDYOX-MUXFTLNZSA-N 0 0 479.690 6.543 50 30 JKEARN CCCC/N=C(/c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccccc1)c1ccccc1 ZINC000097960657 569747923 /nfs/dbraw/zinc/74/79/23/569747923.db2.gz KIYQICFTZOXCPQ-RMLRFSFXSA-N 0 0 471.626 6.641 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S/C(=N\c3cc(Cl)cc(Cl)c3)NC2=O)cc1 ZINC000097967207 569748058 /nfs/dbraw/zinc/74/80/58/569748058.db2.gz CEHHBIQUGAVCQD-XKZIYDEJSA-N 0 0 477.457 7.624 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)cc1 ZINC000097968963 569748150 /nfs/dbraw/zinc/74/81/50/569748150.db2.gz HTKSVDYVKDGGBW-JWGURIENSA-N 0 0 476.564 7.336 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1 ZINC000097968966 569748243 /nfs/dbraw/zinc/74/82/43/569748243.db2.gz NYMKBNPUZUQIKH-HIXSDJFHSA-N 0 0 453.673 6.870 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000097976985 569748308 /nfs/dbraw/zinc/74/83/08/569748308.db2.gz UBEUHVSJWLTWKV-JOCHJYFZSA-N 0 0 463.921 7.921 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000097977044 569748338 /nfs/dbraw/zinc/74/83/38/569748338.db2.gz CMMSINJBLMOWAL-QGZVFWFLSA-N 0 0 487.324 6.580 50 30 JKEARN CCCCCCCCCCCC(=O)N[C@H](Nc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000097976994 569748342 /nfs/dbraw/zinc/74/83/42/569748342.db2.gz PSICXPSWNJNPSC-QHCPKHFHSA-N 0 0 471.900 7.985 50 30 JKEARN CCCCCCCCCCCC(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097976999 569748348 /nfs/dbraw/zinc/74/83/48/569748348.db2.gz WPPRQWRXRNCLEI-LJQANCHMSA-N 0 0 466.837 6.740 50 30 JKEARN FC(F)(F)C(F)(F)OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F ZINC000097976349 569748351 /nfs/dbraw/zinc/74/83/51/569748351.db2.gz CGHGTHHVJHGUNI-PVQJCKRUSA-N 0 0 480.949 5.576 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1 ZINC000097983893 569748450 /nfs/dbraw/zinc/74/84/50/569748450.db2.gz VALPSUHLGOLWKN-AWEZNQCLSA-N 0 0 499.251 6.849 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)N[C@@H](N1CCOCC1)C(Cl)(Cl)Cl ZINC000097990137 569748688 /nfs/dbraw/zinc/74/86/88/569748688.db2.gz RRDKVWNFWAKVGY-QHCPKHFHSA-N 0 0 499.995 7.393 50 30 JKEARN CC(=O)N(c1nc(/C=C2/S/C(=N\c3c(C)cccc3C)NC2=O)cs1)c1ccccc1F ZINC000097990598 569748695 /nfs/dbraw/zinc/74/86/95/569748695.db2.gz PCDIJTGTYKQVNF-YBFXNURJSA-N 0 0 466.563 5.475 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097994412 569748823 /nfs/dbraw/zinc/74/88/23/569748823.db2.gz OMOJWZLCMIACIL-MRXNPFEDSA-N 0 0 483.849 5.444 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl ZINC000097994417 569748841 /nfs/dbraw/zinc/74/88/41/569748841.db2.gz JIYVWCCRUFNHEQ-SFHVURJKSA-N 0 0 496.888 5.323 50 30 JKEARN CCCCCCCC1CCC(C(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(C(=O)OCC)cc2)CC1 ZINC000097995700 569748901 /nfs/dbraw/zinc/74/89/01/569748901.db2.gz KCGNXQRHQZPDEL-QGPIEZSZSA-N 0 0 486.697 6.500 50 30 JKEARN CCCCCCCC1CCC(C(=O)N[C@H]([C@H](C)CC)[C@H](O)Nc2ccccc2OCC)CC1 ZINC000097995696 569748955 /nfs/dbraw/zinc/74/89/55/569748955.db2.gz BKYHLMQKACXTRW-LEKRBDMOSA-N 0 0 460.703 6.513 50 30 JKEARN CCCCCCCc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 ZINC000097995371 569748960 /nfs/dbraw/zinc/74/89/60/569748960.db2.gz CJJKGSISWRYMPR-MUUNZHRXSA-N 0 0 485.624 5.967 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cccc(Br)c3)C(=O)O2)cc1 ZINC000097997723 569749006 /nfs/dbraw/zinc/74/90/06/569749006.db2.gz JUHIWUQNKPWTNH-CLCOLTQESA-N 0 0 484.434 7.313 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)cc1 ZINC000097997740 569749024 /nfs/dbraw/zinc/74/90/24/569749024.db2.gz GINWEYUMJHXEPY-CLCOLTQESA-N 0 0 465.590 6.568 50 30 biogenic JKEARN CCCCCCCCOc1ccc(C(=O)OCC(=O)c2ccc(CCCCCC)cc2)cc1 ZINC000097997845 569749066 /nfs/dbraw/zinc/74/90/66/569749066.db2.gz ZYUSYOBVNJUKSD-UHFFFAOYSA-N 0 0 452.635 7.588 50 30 JKEARN CCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C=O)cc3)cc2)cc1 ZINC000097997749 569749071 /nfs/dbraw/zinc/74/90/71/569749071.db2.gz SQTMZLYHRPATAS-UHFFFAOYSA-N 0 0 456.626 8.459 50 30 biogenic JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(N(C)C)cc4)C(=O)O3)cc2)cc1 ZINC000097997901 569749072 /nfs/dbraw/zinc/74/90/72/569749072.db2.gz QLRRRXZAMPZXTL-WMMMYUQOSA-N 0 0 480.652 7.667 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(Cl)cc4)C(=O)O3)cc2)cc1 ZINC000097998396 569749106 /nfs/dbraw/zinc/74/91/06/569749106.db2.gz PNRLBXRNRBSMIN-HFTWOUSFSA-N 0 0 472.028 8.255 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4cccc(F)c4)C(=O)O3)cc2)cc1 ZINC000097998452 569749159 /nfs/dbraw/zinc/74/91/59/569749159.db2.gz JADZIBCXZCUYNA-HFTWOUSFSA-N 0 0 455.573 7.740 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc1 ZINC000097998453 569749169 /nfs/dbraw/zinc/74/91/69/569749169.db2.gz IVDXOSXGQKSYTR-SLMZUGIISA-N 0 0 453.582 7.437 50 30 JKEARN CCCCCCCCOc1ccc(-c2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1 ZINC000097998404 569749177 /nfs/dbraw/zinc/74/91/77/569749177.db2.gz RQUMADKLKJPQHG-UHFFFAOYSA-N 0 0 472.717 9.453 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(NC(=O)CCCCC)cc1 ZINC000098001195 569749215 /nfs/dbraw/zinc/74/92/15/569749215.db2.gz LYTXYPXKSLYFDI-UHFFFAOYSA-N 0 0 486.785 9.197 50 30 biogenic JKEARN O=C(Nc1ccc(Oc2ccccc2)cc1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000098001191 569749222 /nfs/dbraw/zinc/74/92/22/569749222.db2.gz OUCXADPBRDPCRY-AWEZNQCLSA-N 0 0 497.260 6.453 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccncc2)cc1 ZINC000098001439 569749273 /nfs/dbraw/zinc/74/92/73/569749273.db2.gz DDFLPNXVHFBKRN-UHFFFAOYSA-N 0 0 450.711 8.872 50 30 biogenic JKEARN O=C(Nc1ccc2ccccc2c1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000098001200 569749287 /nfs/dbraw/zinc/74/92/87/569749287.db2.gz OFDRLFPYIQQYEY-GFCCVEGCSA-N 0 0 455.223 5.813 50 30 JKEARN CCCCCCCCCCOC(=O)Nc1ccc(C)c(NC(=O)OCCCCCCCCCC)c1 ZINC000098001685 569749389 /nfs/dbraw/zinc/74/93/89/569749389.db2.gz LMSIVMAYXWIHDZ-UHFFFAOYSA-N 0 0 490.729 9.373 50 30 JKEARN CCCCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(OC)c(OC)cc32)cc1 ZINC000098009015 569749496 /nfs/dbraw/zinc/74/94/96/569749496.db2.gz HGRLQMXTXXRJNV-OAQYLSRUSA-N 0 0 454.567 5.508 50 30 JKEARN CCCCCCCCCCCCOc1nc(N)nc(OCCCCCCCCCCCC)n1 ZINC000098005778 569749523 /nfs/dbraw/zinc/74/95/23/569749523.db2.gz ASUANTRWMOHIFW-UHFFFAOYSA-N 0 0 464.739 8.053 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(-c3cccc(F)c3)nc(C)c2Cc2ccccc2)CC1 ZINC000098021309 569749602 /nfs/dbraw/zinc/74/96/02/569749602.db2.gz RSLIRBQTCWGDFI-UHFFFAOYSA-N 0 0 488.651 6.191 50 30 JKEARN CCCCCCCCC(=O)N(CCC)CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000098017035 569749626 /nfs/dbraw/zinc/74/96/26/569749626.db2.gz IRQSLNNGTCOXFE-UHFFFAOYSA-N 0 0 465.063 6.176 50 30 JKEARN CCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@H](C)CC ZINC000098017040 569749627 /nfs/dbraw/zinc/74/96/27/569749627.db2.gz NKPVFCUSHLQOSP-GOSISDBHSA-N 0 0 479.090 6.565 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C)cc2C)c1 ZINC000098021396 569749701 /nfs/dbraw/zinc/74/97/01/569749701.db2.gz WWRLPJPPMPEQHR-MHZLTWQESA-N 0 0 452.664 7.161 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(OC)cc2)c1 ZINC000098022889 569749714 /nfs/dbraw/zinc/74/97/14/569749714.db2.gz OJYFWLHBLFKFQR-AREMUKBSSA-N 0 0 454.636 6.553 50 30 JKEARN CCCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C)c3)nc(C)c2C(C)C)CC1 ZINC000098021544 569749718 /nfs/dbraw/zinc/74/97/18/569749718.db2.gz OOLQLTZRWCOOPN-UHFFFAOYSA-N 0 0 450.671 6.283 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccccc2CCC)cc1 ZINC000098021466 569749729 /nfs/dbraw/zinc/74/97/29/569749729.db2.gz UXTSSNBLJRCVHR-HHHXNRCGSA-N 0 0 452.664 7.107 50 30 JKEARN N#Cc1c(C=CNc2ccc(Cl)cc2)snc1SCc1ccc(Cl)cc1Cl ZINC000100401491 569759127 /nfs/dbraw/zinc/75/91/27/569759127.db2.gz NVDWPMZMIFLVOE-BQYQJAHWSA-N 0 0 452.819 7.350 50 30 JKEARN CCCCCCCCCCOc1ccc(-c2cn3nc(-c4ccccc4Cl)sc3n2)cc1 ZINC000098045624 569749910 /nfs/dbraw/zinc/74/99/10/569749910.db2.gz LLEOEFBPJRCMCI-UHFFFAOYSA-N 0 0 468.066 8.298 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl ZINC000098048402 569749915 /nfs/dbraw/zinc/74/99/15/569749915.db2.gz DOGFDWQJKZYYTO-QGZVFWFLSA-N 0 0 481.877 5.104 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000098048001 569749917 /nfs/dbraw/zinc/74/99/17/569749917.db2.gz WTOZBYZDSACSQU-AREMUKBSSA-N 0 0 499.717 6.163 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000098048002 569749955 /nfs/dbraw/zinc/74/99/55/569749955.db2.gz WTOZBYZDSACSQU-SANMLTNESA-N 0 0 499.717 6.163 50 30 JKEARN CCCCCCCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccccc1 ZINC000098045678 569749964 /nfs/dbraw/zinc/74/99/64/569749964.db2.gz ZDSXJBCIYVJLKP-QHCPKHFHSA-N 0 0 495.645 5.165 50 30 JKEARN CCCCCCCCNc1c(Cc2ccccc2Cl)c(C)c(C#N)c2nc3ccccc3n21 ZINC000098047669 569749986 /nfs/dbraw/zinc/74/99/86/569749986.db2.gz IPZGROKYVKJIHF-UHFFFAOYSA-N 0 0 459.037 7.684 50 30 JKEARN CCc1ccc(-c2nc3ccc(/N=C/c4cc(Br)cc(OC)c4O)cc3o2)cc1 ZINC000098086891 569750524 /nfs/dbraw/zinc/75/05/24/569750524.db2.gz AGFANOUYPXMHMG-DHRITJCHSA-N 0 0 451.320 6.285 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)cc2)c1O ZINC000098086861 569750535 /nfs/dbraw/zinc/75/05/35/569750535.db2.gz ZHVHLWBORZIGHZ-DHRITJCHSA-N 0 0 465.303 5.912 50 30 JKEARN COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)c(Cl)c4)c3C)S2)cc1 ZINC000098087132 569750626 /nfs/dbraw/zinc/75/06/26/569750626.db2.gz SRAARMTUQRBJFQ-UUYOSTAYSA-N 0 0 467.978 5.656 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccccc2OCc2ccccc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100005133 569751180 /nfs/dbraw/zinc/75/11/80/569751180.db2.gz IUBCPQXNWONRMD-AREMUKBSSA-N 0 0 474.597 6.125 50 30 JKEARN CCOc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 ZINC000100038012 569751830 /nfs/dbraw/zinc/75/18/30/569751830.db2.gz SAFUDTIVEMFAPO-DMUCSGCTSA-N 0 0 498.582 6.039 50 30 JKEARN C=CCOc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC ZINC000100056059 569752018 /nfs/dbraw/zinc/75/20/18/569752018.db2.gz FOXFTQYNXVCILI-HSZRJFAPSA-N 0 0 454.563 5.119 50 30 JKEARN C=CCOc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1OC ZINC000100056062 569752149 /nfs/dbraw/zinc/75/21/49/569752149.db2.gz FOXFTQYNXVCILI-QHCPKHFHSA-N 0 0 454.563 5.119 50 30 JKEARN COc1cc(-c2nc3ccccn3c2/N=C/c2cc(Br)ccc2OC(C)C)ccc1O ZINC000100063450 569752206 /nfs/dbraw/zinc/75/22/06/569752206.db2.gz ZWLOMZXFVWWQBC-VULFUBBASA-N 0 0 480.362 6.016 50 30 JKEARN CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100065434 569752264 /nfs/dbraw/zinc/75/22/64/569752264.db2.gz JCIPWPZWBYTTSQ-UHFFFAOYSA-N 0 0 475.095 7.350 50 30 JKEARN CCCCCCCCCCCCCCCCCCSCC/N=C\c1cc2ccccc2cc1O ZINC000100071060 569752448 /nfs/dbraw/zinc/75/24/48/569752448.db2.gz KVQAPAOSQYKKRV-MXNGAVTRSA-N 0 0 483.806 9.959 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000100077376 569752548 /nfs/dbraw/zinc/75/25/48/569752548.db2.gz PKVHEWOVDKIYOI-KOSHJBKYSA-N 0 0 453.941 5.792 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000100077371 569752549 /nfs/dbraw/zinc/75/25/49/569752549.db2.gz PKVHEWOVDKIYOI-UUOWRZLLSA-N 0 0 453.941 5.792 50 30 JKEARN Cc1ccc(/N=C2\c3ccccc3N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1Cl ZINC000100105796 569753071 /nfs/dbraw/zinc/75/30/71/569753071.db2.gz MTUSXTQPPPJMIA-KDJFERLWSA-N 0 0 458.005 6.028 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000100105482 569753093 /nfs/dbraw/zinc/75/30/93/569753093.db2.gz BZLZAUWPOGGDTK-QKGJBPELSA-N 0 0 455.889 5.257 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000100116113 569753283 /nfs/dbraw/zinc/75/32/83/569753283.db2.gz WLFSRGBJHRDROR-DUSMRRGCSA-N 0 0 473.617 7.170 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1 ZINC000100136629 569753521 /nfs/dbraw/zinc/75/35/21/569753521.db2.gz KPRLEQTWOIFKTE-AVRWGWEMSA-N 0 0 498.044 5.704 50 30 JKEARN CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)C[C@@H](c2ccccc2)CC1=O ZINC000100140342 569753679 /nfs/dbraw/zinc/75/36/79/569753679.db2.gz KJVWLEVGBGEXJL-LJQANCHMSA-N 0 0 498.545 6.277 50 30 JKEARN CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc32)CC(C)(C)CC1=O ZINC000100140299 569753717 /nfs/dbraw/zinc/75/37/17/569753717.db2.gz OALATOONQPXSHH-UHFFFAOYSA-N 0 0 458.602 5.810 50 30 JKEARN CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)C[C@@H](c2ccccc2)CC1=O ZINC000100140316 569753724 /nfs/dbraw/zinc/75/37/24/569753724.db2.gz YZXOGVYWHGWBMB-GOSISDBHSA-N 0 0 484.518 5.887 50 30 JKEARN CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc32)C[C@H](c2ccccc2)CC1=O ZINC000100147579 569753868 /nfs/dbraw/zinc/75/38/68/569753868.db2.gz STJCDRJZTXNJHQ-VWLOTQADSA-N 0 0 492.619 6.177 50 30 JKEARN C[C@@H]1CSC(=C(C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)/C=C/c2ccc3c(c2)OCO3)S1 ZINC000100153850 569754083 /nfs/dbraw/zinc/75/40/83/569754083.db2.gz VMVHEIYMHIUIOW-DAQXYUMQSA-N 0 0 480.563 5.089 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C(C(=S)Nc3ccc(Cl)cc3C)=C(NCc3ccco3)C2)cc1 ZINC000100150273 569754152 /nfs/dbraw/zinc/75/41/52/569754152.db2.gz HYCFGLLDQFNNSC-LJQANCHMSA-N 0 0 465.018 6.480 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(C(C)C)cc4)C(=O)O3)cc2)cc1 ZINC000100166135 569754535 /nfs/dbraw/zinc/75/45/35/569754535.db2.gz NLHPEQUSRBGJAY-SXBRIOAWSA-N 0 0 479.664 8.725 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(SC)cc4)C(=O)O3)cc2)cc1 ZINC000100166158 569754550 /nfs/dbraw/zinc/75/45/50/569754550.db2.gz DCJPTZUYNXJDNH-IADYIPOJSA-N 0 0 483.677 8.323 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(Cl)c3)S2)cc1 ZINC000100172505 569754749 /nfs/dbraw/zinc/75/47/49/569754749.db2.gz JDUSBUBLJVUKFR-FPCFPJRVSA-N 0 0 488.053 6.198 50 30 JKEARN CCCCn1c(/N=C/c2c(Cl)cccc2Cl)c(C#N)c(-c2ccccc2)c1-c1ccccc1 ZINC000100176610 569754769 /nfs/dbraw/zinc/75/47/69/569754769.db2.gz PYXOCORPIZAALS-BIZUNTBRSA-N 0 0 472.419 8.551 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccccc2OCc2ccccc2)C1=O ZINC000100209224 569755412 /nfs/dbraw/zinc/75/54/12/569755412.db2.gz CEXGUFJZZXZEPZ-JJIBRWJFSA-N 0 0 487.577 5.818 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC2=C(Cc3cccc4ccccc43)CCc3ccccc32)c([N+](=O)[O-])c1 ZINC000100238143 569756084 /nfs/dbraw/zinc/75/60/84/569756084.db2.gz NKTZDNMXXDMMGF-ODRMRPQCSA-N 0 0 464.481 6.502 50 30 JKEARN CC[N+](CC)(CCC/C(=N\[O-])C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1Cl ZINC000100251258 569756316 /nfs/dbraw/zinc/75/63/16/569756316.db2.gz FNLMVSHBXJWCCA-KDJFERLWSA-O 0 0 466.045 6.243 50 30 JKEARN CCCCCCCCCCCCc1ccc(CSc2nnc3c4ccccc4[nH]c3n2)cc1 ZINC000100262477 569756501 /nfs/dbraw/zinc/75/65/01/569756501.db2.gz JKEWLJCBZFQCOP-UHFFFAOYSA-N 0 0 460.691 8.262 50 30 JKEARN COCCN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)S/C1=N/c1ccccc1 ZINC000100280134 569756713 /nfs/dbraw/zinc/75/67/13/569756713.db2.gz ZUIKHOKSZMRPIC-REHDBGDWSA-N 0 0 482.403 5.490 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)NCCCOC[C@@H](COC)OC)cc1 ZINC000100282509 569756734 /nfs/dbraw/zinc/75/67/34/569756734.db2.gz QPXNGDRQYYDMPG-XMMPIXPASA-N 0 0 452.636 5.396 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 ZINC000100284923 569756738 /nfs/dbraw/zinc/75/67/38/569756738.db2.gz DVGYDEHVROQEIP-UHFFFAOYSA-N 0 0 458.602 8.750 50 30 JKEARN C=CCCC(O)(CCC=C)c1ccc(CN(Cc2ccco2)Cc2cccc(OC)c2OC)o1 ZINC000036202315 569757081 /nfs/dbraw/zinc/75/70/81/569757081.db2.gz AGWSOKSGBGKCRU-UHFFFAOYSA-N 0 0 465.590 6.212 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000100306394 569757151 /nfs/dbraw/zinc/75/71/51/569757151.db2.gz QQBXBWOSIILNOU-QDPGVEIFSA-N 0 0 465.549 5.497 50 30 JKEARN CCOCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)S/C1=N/c1ccccc1 ZINC000100307659 569757195 /nfs/dbraw/zinc/75/71/95/569757195.db2.gz SPSCROAVKGKBKG-YUBLGUFESA-N 0 0 466.990 6.549 50 30 JKEARN COc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)ccc1OCc1cccc(C)c1 ZINC000100312106 569757307 /nfs/dbraw/zinc/75/73/07/569757307.db2.gz WQPYONRAEBZVLF-PVDWBYDBSA-N 0 0 498.648 7.129 50 30 JKEARN O=C1C(=NNc2cc(Cl)cc(Cl)c2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 ZINC000100327153 569757445 /nfs/dbraw/zinc/75/74/45/569757445.db2.gz VRVQJNYJBBWUBA-ZTKZIYFRSA-N 0 0 464.274 6.375 50 30 JKEARN Clc1cc(Cl)cc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c1 ZINC000100333929 569757603 /nfs/dbraw/zinc/75/76/03/569757603.db2.gz KYUOOIXRFOHLJR-JVCXMKTPSA-N 0 0 461.392 7.708 50 30 JKEARN COc1ccc(NC=Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1 ZINC000100363771 569758103 /nfs/dbraw/zinc/75/81/03/569758103.db2.gz UGLWNYRRTTVPDJ-VOTSOKGWSA-N 0 0 468.913 6.325 50 30 JKEARN Clc1ccc(Cl)c(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccccc2)c1 ZINC000100392769 569758702 /nfs/dbraw/zinc/75/87/02/569758702.db2.gz WQIGZVLFSWCDEF-JVCXMKTPSA-N 0 0 461.392 7.708 50 30 JKEARN O=C(C=CNc1ccc(Oc2ccccc2)cc1)c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000100394177 569758741 /nfs/dbraw/zinc/75/87/41/569758741.db2.gz BPTYRDFLOAZMJQ-FOCLMDBBSA-N 0 0 490.386 8.173 50 30 JKEARN O=C(C=CNc1n[nH]cc1-c1ccc(Cl)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000100396121 569758855 /nfs/dbraw/zinc/75/88/55/569758855.db2.gz OZYFMPMWCGNRGB-MDZDMXLPSA-N 0 0 458.732 7.105 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036257869 569758940 /nfs/dbraw/zinc/75/89/40/569758940.db2.gz QRIKEJJGKOZLRQ-WOJGMQOQSA-N 0 0 479.476 5.266 50 30 JKEARN Clc1ccc(CO/N=C2/CCCc3c2cc(-c2ccccc2)n3-c2ccccc2Cl)cc1 ZINC000100400934 569759119 /nfs/dbraw/zinc/75/91/19/569759119.db2.gz LWIJDIPPKKOVBE-KRUMMXJUSA-N 0 0 461.392 7.708 50 30 JKEARN C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)C1CC1 ZINC000036301803 569759210 /nfs/dbraw/zinc/75/92/10/569759210.db2.gz ULEIPPZFRFNQOW-HSZRJFAPSA-N 0 0 467.997 5.154 50 30 JKEARN C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)C1CC1 ZINC000036301800 569759213 /nfs/dbraw/zinc/75/92/13/569759213.db2.gz ULEIPPZFRFNQOW-QHCPKHFHSA-N 0 0 467.997 5.154 50 30 JKEARN O=C(Nc1ccc(C(F)(F)F)cc1)C(=NNc1ccc(C(F)(F)F)cc1)C(=O)C(F)(F)F ZINC000100405158 569759238 /nfs/dbraw/zinc/75/92/38/569759238.db2.gz RXGKWWPRWYQXRP-VVEOGCPPSA-N 0 0 471.279 5.262 50 30 JKEARN O=c1c(C=[NH+]C2CCCCC2)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000100401851 569759280 /nfs/dbraw/zinc/75/92/80/569759280.db2.gz IKGKNUPURFFRTF-WGARJPEWSA-N 0 0 483.062 6.473 50 30 JKEARN FC(F)(F)c1cccc(C=NNc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)c1 ZINC000100407727 569759326 /nfs/dbraw/zinc/75/93/26/569759326.db2.gz NIERQVWRAHKRKP-YLKCYHHESA-N 0 0 452.280 6.132 50 30 JKEARN COc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(Br)c1O ZINC000100406740 569759403 /nfs/dbraw/zinc/75/94/03/569759403.db2.gz ADPFLIDQLNSMDP-LJQANCHMSA-N 0 0 493.394 5.023 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000100439760 569761216 /nfs/dbraw/zinc/76/12/16/569761216.db2.gz STROXNHZVZTLEX-YDJIHCHBSA-N 0 0 468.734 5.729 50 30 JKEARN CCOc1ccc(NN=C2C=CC(=O)C(C=[NH+][N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])=C2)cc1 ZINC000100469230 569761742 /nfs/dbraw/zinc/76/17/42/569761742.db2.gz YENQGRJLIDXWRH-OQCIYUAISA-N 0 0 450.411 5.469 50 30 JKEARN O=[N+]([O-])c1cccc(CSC2=Nc3ccccc3C2=NNc2c(Cl)cc(Cl)cc2Cl)c1 ZINC000100482147 569761964 /nfs/dbraw/zinc/76/19/64/569761964.db2.gz OMSKXMIDKWGZPZ-XHPQRKPJSA-N 0 0 491.787 7.348 50 30 JKEARN Cc1ccc(/C=N/N=C2/c3ccccc3C(=O)[C@H]2C(=O)C(c2ccccc2)c2ccccc2)s1 ZINC000100486817 569761996 /nfs/dbraw/zinc/76/19/96/569761996.db2.gz IEUKCMIXCJWHJM-HSKNAQPBSA-N 0 0 462.574 6.093 50 30 JKEARN CCCCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000100498020 569762452 /nfs/dbraw/zinc/76/24/52/569762452.db2.gz XWUYKPQQGOIKSQ-FQEVSTJZSA-N 0 0 494.960 7.015 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000100497844 569762453 /nfs/dbraw/zinc/76/24/53/569762453.db2.gz NIWXEXYCKIWEJV-LJQANCHMSA-N 0 0 474.885 6.299 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccccc3)C1=O)S2 ZINC000100499493 569762638 /nfs/dbraw/zinc/76/26/38/569762638.db2.gz FMRWNWMVQMDQIC-SLJQUXCSSA-N 0 0 459.596 5.742 50 30 aggregator JKEARN Clc1cc2c(cc1/C=N/c1ccc3nc(-c4ccc(Br)cc4)oc3c1)OCO2 ZINC000100501519 569762690 /nfs/dbraw/zinc/76/26/90/569762690.db2.gz SNMFIGMVVIXMNF-YSURURNPSA-N 0 0 455.695 6.390 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(N(CC)CC)cc1 ZINC000100500500 569762713 /nfs/dbraw/zinc/76/27/13/569762713.db2.gz CCLBVWQOVMMKLY-QPRJYHLLSA-N 0 0 466.676 6.307 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c1O ZINC000100502200 569762950 /nfs/dbraw/zinc/76/29/50/569762950.db2.gz SZZRDKLDXXLGKM-BRJLIKDPSA-N 0 0 455.283 6.251 50 30 JKEARN Clc1cc2c(cc1/C=N/c1ccc3oc(-c4ccccc4Br)nc3c1)OCO2 ZINC000100508761 569763152 /nfs/dbraw/zinc/76/31/52/569763152.db2.gz OHWZADMMVHDRII-YSURURNPSA-N 0 0 455.695 6.390 50 30 JKEARN Cc1cccc(C(=O)Nc2ccc(/N=C/c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)cc2)c1 ZINC000100507127 569763257 /nfs/dbraw/zinc/76/32/57/569763257.db2.gz QNFHHFCVLJJVLB-UXHLAJHPSA-N 0 0 468.940 6.871 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)c1O ZINC000100511281 569763335 /nfs/dbraw/zinc/76/33/35/569763335.db2.gz OGKATDMYTKHECJ-MZJWZYIUSA-N 0 0 479.374 7.020 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCc1ccc(Cl)cc1Cl ZINC000100527639 569763752 /nfs/dbraw/zinc/76/37/52/569763752.db2.gz BXJTYTZTFXORDR-XODNFHPESA-N 0 0 471.409 7.144 50 30 JKEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=Nc3ccccc3)Nc3ccccc3)C2=O)cc1 ZINC000100531697 569763863 /nfs/dbraw/zinc/76/38/63/569763863.db2.gz OOOKNTPSPHYZPQ-QHCPKHFHSA-N 0 0 459.571 5.640 50 30 JKEARN CN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1ccc(Oc2ccccc2)cc1 ZINC000100545917 569764201 /nfs/dbraw/zinc/76/42/01/569764201.db2.gz VBUHDRHBVKYSJG-LOIXAWJCSA-N 0 0 480.014 6.736 50 30 JKEARN Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000100553769 569764248 /nfs/dbraw/zinc/76/42/48/569764248.db2.gz HQPLYJAGWCGFDV-OAQYLSRUSA-N 0 0 490.386 5.568 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000100551974 569764250 /nfs/dbraw/zinc/76/42/50/569764250.db2.gz BTOCGHPSDSNZPH-NIYFSFCBSA-N 0 0 477.988 5.893 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000100552396 569764289 /nfs/dbraw/zinc/76/42/89/569764289.db2.gz WREMQRJLUMVNCI-OKDKDVNESA-N 0 0 465.977 5.749 50 30 JKEARN Cc1[n-]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000100553773 569764309 /nfs/dbraw/zinc/76/43/09/569764309.db2.gz FPGNZUBEOPRKFS-NRFANRHFSA-N 0 0 480.380 6.112 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000100553246 569764335 /nfs/dbraw/zinc/76/43/35/569764335.db2.gz VXNXWFKMZOXNPL-AFMDSPMNSA-N 0 0 496.003 5.758 50 30 JKEARN COc1ccc(N2C(=O)C[C@@H](SC(=NCCc3ccccc3)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000100607894 569765560 /nfs/dbraw/zinc/76/55/60/569765560.db2.gz ZVZFIBNMLLOJAG-HSZRJFAPSA-N 0 0 494.016 5.234 50 30 JKEARN CCCCCCCCOc1ccc(CNn2c(=O)c3ccccc3nc2-c2ccc(F)cc2)cc1 ZINC000100647467 569766074 /nfs/dbraw/zinc/76/60/74/569766074.db2.gz IBAQVYXDRYLTAA-UHFFFAOYSA-N 0 0 473.592 6.686 50 30 JKEARN CCCCCCCCCCCCOc1ccc(Br)cc1-c1nc2ccccc2[nH]1 ZINC000100697383 569767093 /nfs/dbraw/zinc/76/70/93/569767093.db2.gz FPPJIQODTAUZID-UHFFFAOYSA-N 0 0 457.456 8.292 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)c1cc2ccc(O)cc2oc1=O ZINC000100653355 569766140 /nfs/dbraw/zinc/76/61/40/569766140.db2.gz CVZKNSNXXVFUMZ-UHFFFAOYSA-N 0 0 457.655 7.490 50 30 JKEARN CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO ZINC000100655118 569766154 /nfs/dbraw/zinc/76/61/54/569766154.db2.gz CJZQCJWPIYNMQG-UHFFFAOYSA-N 0 0 462.712 5.543 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc(F)c(Cl)c4)o3)C2=N)S1 ZINC000100656445 569766161 /nfs/dbraw/zinc/76/61/61/569766161.db2.gz IAIQNDKHDZWCCY-HKCFQPBRSA-N 0 0 472.973 6.719 50 30 JKEARN CC(C)/C(Cl)=N\OC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000100676001 569766608 /nfs/dbraw/zinc/76/66/08/569766608.db2.gz DRDBIPOVQDPOHD-ORBVJSQLSA-N 0 0 473.723 5.873 50 30 JKEARN C=CCn1c2ccc(Br)cc2s/c1=N\C(=O)COc1ccc(Cl)cc1Cl ZINC000100703286 569767212 /nfs/dbraw/zinc/76/72/12/569767212.db2.gz MWIQEKPLHDWLOG-PYCFMQQDSA-N 0 0 472.191 5.464 50 30 JKEARN COC(=O)CCCCC(NN=c1[nH]c2ccccc2c2ccccc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100704097 569767172 /nfs/dbraw/zinc/76/71/72/569767172.db2.gz PMINJGDLFWOBCG-UHFFFAOYSA-N 0 0 473.573 5.250 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000100702081 569767208 /nfs/dbraw/zinc/76/72/08/569767208.db2.gz JCWBZILDBPKZGA-QGZVFWFLSA-N 0 0 487.324 6.580 50 30 JKEARN C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CC[C@H](C)OC(=O)Nc1ccccc1 ZINC000100741364 569768276 /nfs/dbraw/zinc/76/82/76/569768276.db2.gz IDKGHWGKWDZODC-FOOQTJFMSA-N 0 0 451.695 8.929 50 30 biogenic JKEARN C=CCC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346624 569770363 /nfs/dbraw/zinc/77/03/63/569770363.db2.gz PKUWGIVJYQFMRH-QHCPKHFHSA-N 0 0 471.548 5.027 50 30 JKEARN CCCCCCCCCCCC[S@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 ZINC000100815653 569770728 /nfs/dbraw/zinc/77/07/28/569770728.db2.gz BMJYTPCJPIAGED-WJOKGBTCSA-N 0 0 477.736 7.440 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000036350550 569771220 /nfs/dbraw/zinc/77/12/20/569771220.db2.gz UZVGSUKCLHEXHY-RSXGOPAZSA-N 0 0 491.385 6.265 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@@H]2c1ccc(O)cc1 ZINC000100821650 569771301 /nfs/dbraw/zinc/77/13/01/569771301.db2.gz CGAJNMUGIVEWFW-HXUWFJFHSA-N 0 0 494.016 5.622 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2)cc1 ZINC000036352181 569771358 /nfs/dbraw/zinc/77/13/58/569771358.db2.gz NQCJAPMNXRWPCD-ZCYQVOJMSA-N 0 0 461.359 6.256 50 30 JKEARN CCCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc21 ZINC000100821875 569771431 /nfs/dbraw/zinc/77/14/31/569771431.db2.gz CLGXVJDKKSSXQB-UHFFFAOYSA-N 0 0 461.555 6.198 50 30 JKEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O ZINC000100822441 569771575 /nfs/dbraw/zinc/77/15/75/569771575.db2.gz LQILYCUKHKWPHR-NFFVHWSESA-N 0 0 460.555 5.189 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 ZINC000100827967 569771798 /nfs/dbraw/zinc/77/17/98/569771798.db2.gz LNUHLVABJSWWKQ-OAQYLSRUSA-N 0 0 470.704 6.666 50 30 JKEARN c1ccc(CSc2ns/c(=N\C(=N\c3ccccc3)c3ccccc3)n2Cc2ccccc2)cc1 ZINC000100839414 569772032 /nfs/dbraw/zinc/77/20/32/569772032.db2.gz INIWGSURDQLBSK-UCOKIVQFSA-N 0 0 492.673 6.964 50 30 JKEARN Cc1c(/N=C/c2ccccc2OC(=O)c2ccccc2Br)c(=O)n(-c2ccccc2)n1C ZINC000100846216 569772172 /nfs/dbraw/zinc/77/21/72/569772172.db2.gz HXCZBZNZBANQOI-JVWAILMASA-N 0 0 490.357 5.217 50 30 JKEARN CCCCCCCCCCCCCCCCCCN1c2ccccc2S(=O)(=O)c2ccccc21 ZINC000100854518 569772416 /nfs/dbraw/zinc/77/24/16/569772416.db2.gz XSFSQZLZQQUUSN-UHFFFAOYSA-N 0 0 483.762 9.232 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCCCC2)SC1=S ZINC000100854894 569772533 /nfs/dbraw/zinc/77/25/33/569772533.db2.gz DNWGQUJBAPIZDZ-LVZFUZTISA-N 0 0 484.691 5.165 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000100854881 569772546 /nfs/dbraw/zinc/77/25/46/569772546.db2.gz XGQWBIZUEUGWQR-HMMYKYKNSA-N 0 0 496.658 5.380 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl ZINC000100857310 569772660 /nfs/dbraw/zinc/77/26/60/569772660.db2.gz DTJFYCUNRSZRGL-GOSISDBHSA-N 0 0 466.906 6.153 50 30 JKEARN CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)CCC[C@@H]5[C@@H]4CC[C@H]3C2)cc1 ZINC000036370805 569773473 /nfs/dbraw/zinc/77/34/73/569773473.db2.gz XLJAYIUDMNKNJE-IXAMIMSYSA-N 0 0 472.735 7.491 50 30 JKEARN O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1Cc1ccccc1 ZINC000100878531 569774023 /nfs/dbraw/zinc/77/40/23/569774023.db2.gz NFXGZQFMNOOZTH-MHLUDOCZSA-N 0 0 451.954 5.556 50 30 JKEARN O=C(CC1S/C(=N\c2nccs2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 ZINC000100881421 569774055 /nfs/dbraw/zinc/77/40/55/569774055.db2.gz REXIYBZKTCPYOE-UVPKWBSNSA-N 0 0 487.404 5.071 50 30 JKEARN CC(=O)c1cc(C#N)c(SCc2csc(CC(=O)Nc3cc(C)ccc3C)n2)nc1C ZINC000036390516 569774457 /nfs/dbraw/zinc/77/44/57/569774457.db2.gz SJYJJRGVIZBVCI-UHFFFAOYSA-N 0 0 450.589 5.011 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc4ccccc4c3)C2=O)cc1 ZINC000100911459 569775399 /nfs/dbraw/zinc/77/53/99/569775399.db2.gz ASKYHZYNAFMWTB-XHPQRKPJSA-N 0 0 475.679 7.985 50 30 JKEARN O=C(Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000100916295 569775645 /nfs/dbraw/zinc/77/56/45/569775645.db2.gz JWNJFRWJLQKLOY-UHFFFAOYSA-N 0 0 468.279 5.576 50 30 JKEARN N#C[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc2c(n1)nc(C(F)(F)F)cc2C(F)(F)F ZINC000100917479 569775660 /nfs/dbraw/zinc/77/56/60/569775660.db2.gz SPEDLJRDDMSZJH-GFCCVEGCSA-N 0 0 465.275 6.221 50 30 JKEARN CCCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4Cl)nn3c2=O)cc1OC ZINC000100919045 569775752 /nfs/dbraw/zinc/77/57/52/569775752.db2.gz CNLPAZSVSDDQKX-QJOMJCCJSA-N 0 0 498.048 5.767 50 30 JKEARN COc1ccc(CCNC2=C(C(=O)Nc3cccc(C(F)(F)F)c3)C(=O)CC(C)(C)C2)cc1OC ZINC000100938237 569776829 /nfs/dbraw/zinc/77/68/29/569776829.db2.gz DWQZFUUTQPBELV-UHFFFAOYSA-N 0 0 490.522 5.137 50 30 JKEARN CCC1CC(=O)C(=CNc2cc(C(F)(F)F)ccc2Oc2cccc3ccccc32)C(=O)C1 ZINC000100947142 569777579 /nfs/dbraw/zinc/77/75/79/569777579.db2.gz GPSXNKGMJJWSNM-UHFFFAOYSA-N 0 0 453.460 6.905 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000100958153 569777885 /nfs/dbraw/zinc/77/78/85/569777885.db2.gz WARGEKXGCNEWHN-ICQVEAKNSA-N 0 0 498.718 5.348 50 30 JKEARN CCCCCCCCCCOc1ccc(C=Nn2c(=O)[nH]c3c4cc(OC)ccc4[nH]c3c2=O)cc1 ZINC000100962144 569778015 /nfs/dbraw/zinc/77/80/15/569778015.db2.gz WYZKFOUKLFWMEH-VUTHCHCSSA-N 0 0 490.604 5.581 50 30 JKEARN CCCCOc1ccccc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000100982201 569778495 /nfs/dbraw/zinc/77/84/95/569778495.db2.gz RFJVSISNBNRACS-IVMFAJHQSA-N 0 0 473.598 6.030 50 30 JKEARN CCCCCCCCCCOc1ccc(/C=N/n2c(C)nc3c4cc(OC)ccc4[nH]c3c2=O)cc1 ZINC000100986018 569778589 /nfs/dbraw/zinc/77/85/89/569778589.db2.gz HPYOVJAODOFBQQ-TWKHWXDSSA-N 0 0 488.632 6.597 50 30 JKEARN CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(C(=O)OC)cc1[N+](=O)[O-] ZINC000101014102 569779210 /nfs/dbraw/zinc/77/92/10/569779210.db2.gz FHENETBSHDMRNE-UHFFFAOYSA-N 0 0 469.644 6.636 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)cc1 ZINC000101016100 569779495 /nfs/dbraw/zinc/77/94/95/569779495.db2.gz ITJDABDOSJZTNE-PGMHBOJBSA-N 0 0 469.632 5.367 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)CN1CCOCC1 ZINC000101018316 569779558 /nfs/dbraw/zinc/77/95/58/569779558.db2.gz LYHHVWCLCVTKIG-MHZLTWQESA-N 0 0 494.761 6.114 50 30 JKEARN CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N(CC)CC)c(N)c1 ZINC000101017624 569779577 /nfs/dbraw/zinc/77/95/77/569779577.db2.gz XWBWWSFJJIJJNI-UHFFFAOYSA-N 0 0 495.818 7.655 50 30 JKEARN N#Cc1c(OCC(=O)c2ccc(Br)cc2)nc2c(c1-c1cccs1)CCCC2 ZINC000036646010 569779635 /nfs/dbraw/zinc/77/96/35/569779635.db2.gz BDHXQZBXRXZVBJ-UHFFFAOYSA-N 0 0 453.361 5.585 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl ZINC000101022606 569779667 /nfs/dbraw/zinc/77/96/67/569779667.db2.gz JVUWAFZAMIRPNT-SFHVURJKSA-N 0 0 466.906 6.153 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl ZINC000101022603 569779703 /nfs/dbraw/zinc/77/97/03/569779703.db2.gz JVUWAFZAMIRPNT-GOSISDBHSA-N 0 0 466.906 6.153 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000101022615 569779771 /nfs/dbraw/zinc/77/97/71/569779771.db2.gz MLOOACUMMHZDLE-INIZCTEOSA-N 0 0 473.297 6.190 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 ZINC000101041679 569780475 /nfs/dbraw/zinc/78/04/75/569780475.db2.gz DYEKUGNKBMPPIM-FJEPWZHXSA-N 0 0 497.430 6.056 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101069948 569781064 /nfs/dbraw/zinc/78/10/64/569781064.db2.gz GPMWFNRMQLWHSC-YDJIHCHBSA-N 0 0 468.734 5.729 50 30 JKEARN CCc1c(C)sc2c1CCN(CC(=O)Nc1sc3c(c1C#N)CCCCC3)[C@@H]2c1ccccc1 ZINC000037008952 569781190 /nfs/dbraw/zinc/78/11/90/569781190.db2.gz LTYALVICTXZNFE-AREMUKBSSA-N 0 0 489.710 6.407 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000101075854 569781582 /nfs/dbraw/zinc/78/15/82/569781582.db2.gz MVHWVAZTZDFAKN-YDJIHCHBSA-N 0 0 452.279 5.215 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1 ZINC000101084562 569781895 /nfs/dbraw/zinc/78/18/95/569781895.db2.gz ZNXKBQSSTIHVPR-QUOHCSHWSA-N 0 0 453.673 7.388 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(OCC)cc4)c3C)C2=N)S1 ZINC000101094791 569782342 /nfs/dbraw/zinc/78/23/42/569782342.db2.gz ONASKSQDNVYZLG-YAXAZWRVSA-N 0 0 491.661 6.473 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cccc(Cl)c4C)c3C)C2=N)S1 ZINC000101100514 569782713 /nfs/dbraw/zinc/78/27/13/569782713.db2.gz DWMBWPLCKAZNSF-LKYSWNIESA-N 0 0 496.080 7.036 50 30 JKEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000101101342 569782909 /nfs/dbraw/zinc/78/29/09/569782909.db2.gz JBZFVRJAPFHHRU-MOBKVPTQSA-N 0 0 489.325 5.212 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000101109590 569783166 /nfs/dbraw/zinc/78/31/66/569783166.db2.gz WINDHGDCXOAZDJ-HAHDFKILSA-N 0 0 469.628 6.560 50 30 JKEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc(Cl)c1OC(C)C ZINC000101141009 569784281 /nfs/dbraw/zinc/78/42/81/569784281.db2.gz UKTLVRQWXQSIIV-UHFFFAOYSA-N 0 0 491.975 5.340 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 ZINC000101152690 569784791 /nfs/dbraw/zinc/78/47/91/569784791.db2.gz AZNHASPCMAXIGO-XIYFGJGBSA-N 0 0 476.101 8.106 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(OC)cc4)c3C)C2=N)S1 ZINC000101174464 569785982 /nfs/dbraw/zinc/78/59/82/569785982.db2.gz TVYWBTPTSWROBH-CLKGNMONSA-N 0 0 477.634 6.082 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccccc4CC)c3C)C2=N)S1 ZINC000101180103 569786209 /nfs/dbraw/zinc/78/62/09/569786209.db2.gz GHISXYXACKJION-VCLADSRUSA-N 0 0 475.662 6.636 50 30 JKEARN CCCCCCCCCCCOC(=O)c1cccc2c1-c1ccccc1C2=NNc1ccccc1 ZINC000101192691 569786661 /nfs/dbraw/zinc/78/66/61/569786661.db2.gz MVQCCJAUGRCVKA-KKYHWDRJSA-N 0 0 468.641 8.219 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc(C)ccc4C)c3C)C2=N)S1 ZINC000101195154 569786813 /nfs/dbraw/zinc/78/68/13/569786813.db2.gz XLIBPAKXDVWINR-WOIBEVDJSA-N 0 0 475.662 6.691 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037397707 569786949 /nfs/dbraw/zinc/78/69/49/569786949.db2.gz HMLUKLDIGXFLJJ-UHFFFAOYSA-N 0 0 499.596 6.201 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccccc1 ZINC000101224573 569787547 /nfs/dbraw/zinc/78/75/47/569787547.db2.gz YKRKYILPCAXFNO-AJGXWLHTSA-N 0 0 456.567 6.064 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc(OC)c2)SC1=S ZINC000101235610 569787766 /nfs/dbraw/zinc/78/77/66/569787766.db2.gz HILROVLLLQGTFR-MOHJPFBDSA-N 0 0 491.682 6.720 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccccc4F)c3C)C2=N)S1 ZINC000101238994 569787807 /nfs/dbraw/zinc/78/78/07/569787807.db2.gz YYBQBKIXGVILKQ-PUHVNPJNSA-N 0 0 465.598 6.213 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(F)ccc1F ZINC000101264427 569788446 /nfs/dbraw/zinc/78/84/46/569788446.db2.gz YVWIAWIEIZTGMX-IQMFZBJNSA-N 0 0 457.904 5.543 50 30 JKEARN CC(C)(C)c1cc(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(O)c(C(C)(C)C)c1 ZINC000101274765 569788839 /nfs/dbraw/zinc/78/88/39/569788839.db2.gz PWNKVRYCLDKTIE-ZCTHSVRISA-N 0 0 451.614 7.591 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC ZINC000101285354 569789133 /nfs/dbraw/zinc/78/91/33/569789133.db2.gz MYFIIQNEXGUVAW-AREMUKBSSA-N 0 0 477.605 6.246 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC ZINC000101285356 569789182 /nfs/dbraw/zinc/78/91/82/569789182.db2.gz MYFIIQNEXGUVAW-SANMLTNESA-N 0 0 477.605 6.246 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC ZINC000101285362 569789186 /nfs/dbraw/zinc/78/91/86/569789186.db2.gz JSZTWZHRIKDABF-AREMUKBSSA-N 0 0 477.605 6.246 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000101286277 569789198 /nfs/dbraw/zinc/78/91/98/569789198.db2.gz NXNHXXSUYLQTFO-DEOSSOPVSA-N 0 0 462.550 6.137 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC ZINC000101285136 569789203 /nfs/dbraw/zinc/78/92/03/569789203.db2.gz WMQIQFIRUDCFBD-XMMPIXPASA-N 0 0 463.578 5.856 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 ZINC000101285135 569789207 /nfs/dbraw/zinc/78/92/07/569789207.db2.gz SUNTZLPRPWWOKI-QHCPKHFHSA-N 0 0 482.422 6.601 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287285 569789224 /nfs/dbraw/zinc/78/92/24/569789224.db2.gz CQFQMAOBTNTHDP-CZNAVJSXSA-N 0 0 468.553 5.392 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287239 569789289 /nfs/dbraw/zinc/78/92/89/569789289.db2.gz IDIZQTJSQMBZLD-SBXHHDGASA-N 0 0 472.541 5.472 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000101294179 569790064 /nfs/dbraw/zinc/79/00/64/569790064.db2.gz SCHHLPYPDPCFTR-ZLYDLHQSSA-N 0 0 481.548 5.197 50 30 JKEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000101294401 569790077 /nfs/dbraw/zinc/79/00/77/569790077.db2.gz XLTDOURMIYORER-KQAPWQHSSA-N 0 0 496.588 6.104 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101313980 569792415 /nfs/dbraw/zinc/79/24/15/569792415.db2.gz LAJZFQBDPJUKPV-NPJIAGGLSA-N 0 0 466.493 5.327 50 30 JKEARN COc1cc2c(cc1OC)-c1cc(-c3ccc(-c4ccccc4Cl)o3)c(C#N)c(=N)n1CC2 ZINC000101341957 569793499 /nfs/dbraw/zinc/79/34/99/569793499.db2.gz MLTFJCSYXSFEFI-UHFFFAOYSA-N 0 0 457.917 5.660 50 30 JKEARN CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@H](O)c1ccccc1 ZINC000101362845 569794356 /nfs/dbraw/zinc/79/43/56/569794356.db2.gz YMVWORYGRSZHAY-CLJLJLNGSA-N 0 0 483.630 5.124 50 30 JKEARN CC1(C)CC(=O)C(C(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccco2)C1 ZINC000101372522 569794665 /nfs/dbraw/zinc/79/46/65/569794665.db2.gz SENXNCCQLYUEOV-UHFFFAOYSA-N 0 0 488.428 5.306 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@H]1c1ccccc1C ZINC000101389717 569795902 /nfs/dbraw/zinc/79/59/02/569795902.db2.gz ZXERDCHZXCMFRQ-VWLOTQADSA-N 0 0 491.588 5.145 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)C)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000101392056 569796078 /nfs/dbraw/zinc/79/60/78/569796078.db2.gz BVLPRZWZUNTSTK-HSZRJFAPSA-N 0 0 453.608 5.029 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=N)S1 ZINC000101441754 569797686 /nfs/dbraw/zinc/79/76/86/569797686.db2.gz SVMXTTJPJWUICH-RIHJCCTQSA-N 0 0 495.561 5.843 50 30 JKEARN C=CCN(C(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C1CC1)CC2)C1CCCC1 ZINC000037603063 569797768 /nfs/dbraw/zinc/79/77/68/569797768.db2.gz LUMCSVGUTXNTGR-URLMMPGGSA-N 0 0 486.656 5.685 50 30 JKEARN C=CCN(C(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(C)=O)CC2)C1CCCC1 ZINC000037604129 569798307 /nfs/dbraw/zinc/79/83/07/569798307.db2.gz IZKIEEKSZIRDGY-NSOVKSMOSA-N 0 0 478.608 5.434 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccccc2F)C1=O ZINC000101459575 569798354 /nfs/dbraw/zinc/79/83/54/569798354.db2.gz GXQLNZPWDQMRII-LFVJCYFKSA-N 0 0 489.568 6.257 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OCc1cccc2ccccc21 ZINC000038199489 569800647 /nfs/dbraw/zinc/80/06/47/569800647.db2.gz XBIFMBGWMXSVRH-VEILYXNESA-N 0 0 494.616 7.018 50 30 JKEARN CCn1c2ccccc2c2cc(/C=C3/S/C(=N/c4ccccc4)N(Cc4ccccc4)C3=O)ccc21 ZINC000101505352 569801209 /nfs/dbraw/zinc/80/12/09/569801209.db2.gz QZMVTSRLBCTWRZ-GLVFWTRYSA-N 0 0 487.628 7.619 50 30 JKEARN C/N=C1/S/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C(=O)N1C ZINC000101633929 569802159 /nfs/dbraw/zinc/80/21/59/569802159.db2.gz FNTLPDCAKQZFHP-YZFSDQBZSA-N 0 0 466.006 5.858 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\C)N(C)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000101645623 569802375 /nfs/dbraw/zinc/80/23/75/569802375.db2.gz XJACCUPVJPUKKL-VJNSTGJUSA-N 0 0 451.375 5.503 50 30 JKEARN CCc1cccc(CC)c1NC(=S)N/N=C1/c2ccccc2N(CN(C)C2CCCCC2)C1=O ZINC000101682705 569802866 /nfs/dbraw/zinc/80/28/66/569802866.db2.gz FOJDRHJTHRBLAP-GNVQSUKOSA-N 0 0 477.678 5.071 50 30 JKEARN Cc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc1C ZINC000101679272 569802899 /nfs/dbraw/zinc/80/28/99/569802899.db2.gz KGYQDJLNYRNMGE-UHFFFAOYSA-N 0 0 474.242 5.437 50 30 JKEARN O=C(Cn1cc(/C=C2/S/C(=N\C3CCCC3)N(C3CCCC3)C2=O)c2ccccc21)N1CCCC1 ZINC000101735276 569803497 /nfs/dbraw/zinc/80/34/97/569803497.db2.gz PMXUWSXABTWVMY-WZNPNLAZSA-N 0 0 490.673 5.421 50 30 JKEARN COc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N\c1ccc(-c2nc3ccc(C)cc3s2)cc1 ZINC000101763660 569803793 /nfs/dbraw/zinc/80/37/93/569803793.db2.gz HRVBVKNYRYEUER-OEIRKEIJSA-N 0 0 481.621 7.034 50 30 JKEARN COc1ccc(OC)c(NC(=O)c2c(/N=C/c3ccc(C)o3)sc3c2CC[C@H](C(C)(C)C)C3)c1 ZINC000101892699 569807460 /nfs/dbraw/zinc/80/74/60/569807460.db2.gz QJMALFKDIMJETB-PYWPZVNCSA-N 0 0 480.630 6.821 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OCc2ccccc2)c(OC)c1 ZINC000101903848 569807675 /nfs/dbraw/zinc/80/76/75/569807675.db2.gz BNPLJGBQUAPUSS-OGPKSRJFSA-N 0 0 498.579 5.505 50 30 JKEARN CCCCCCCCCCCCCCOc1ccccc1NCn1nnc2cc(C)ccc21 ZINC000102054481 569809230 /nfs/dbraw/zinc/80/92/30/569809230.db2.gz RAWABVUKTYGERH-UHFFFAOYSA-N 0 0 450.671 7.889 50 30 JKEARN O=C(Nc1cc(Cl)ccc1Cl)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000102057008 569809303 /nfs/dbraw/zinc/80/93/03/569809303.db2.gz JNLLXBGLKRIXRR-UHFFFAOYSA-N 0 0 470.065 5.830 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3OC)N(C3CCCCC3)C1=O)S2 ZINC000102152871 569810307 /nfs/dbraw/zinc/81/03/07/569810307.db2.gz PWCFOKLHGZUJLF-SLJQUXCSSA-N 0 0 481.643 6.011 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(O)cc3)N(C3CCCCC3)C1=O)S2 ZINC000102152924 569810308 /nfs/dbraw/zinc/81/03/08/569810308.db2.gz HZIUCSGHXFTFMY-QDJRPKQISA-N 0 0 467.616 5.708 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\CCc3ccccc3)N(C3CCCCC3)C1=O)S2 ZINC000102152762 569810316 /nfs/dbraw/zinc/81/03/16/569810316.db2.gz VHKZQWSXYYOEBU-SCMILFJUSA-N 0 0 479.671 5.913 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102168957 569810398 /nfs/dbraw/zinc/81/03/98/569810398.db2.gz KKXUUCHSQSOGPL-CJJGVWJISA-N 0 0 470.569 5.355 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)ccc1OCC(C)C ZINC000102175529 569810649 /nfs/dbraw/zinc/81/06/49/569810649.db2.gz AFRHQCDMEHZESC-IUKMQXEJSA-N 0 0 456.542 5.047 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000102175299 569810650 /nfs/dbraw/zinc/81/06/50/569810650.db2.gz AKPKHVMCZDRDIH-NPJIAGGLSA-N 0 0 490.987 5.700 50 30 JKEARN CO[C@@H]1C=CC[C@@]2(c3ccccc3)C(=O)C(c3ccccc3)=C(c3ccccc3)[C@]12c1ccccc1 ZINC000039580722 569810889 /nfs/dbraw/zinc/81/08/89/569810889.db2.gz XTZSACAWMGZFPT-SJZCYFJVSA-N 0 0 468.596 7.031 50 30 JKEARN CO[C@@H]1C=CC[C@]2(c3ccccc3)C(=O)C(c3ccccc3)=C(c3ccccc3)[C@]12c1ccccc1 ZINC000039580726 569810950 /nfs/dbraw/zinc/81/09/50/569810950.db2.gz XTZSACAWMGZFPT-FNTODRPOSA-N 0 0 468.596 7.031 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)Cc3ccccc3)N2[C@@H]1c1ccccc1 ZINC000102258268 569811526 /nfs/dbraw/zinc/81/15/26/569811526.db2.gz GEIAOACOQRYLCG-RUZDIDTESA-N 0 0 473.598 5.039 50 30 JKEARN COc1ccc(-c2cc(-c3ccco3)cc(-c3ccc4c(c3)N(CCC#N)C(=O)CO4)n2)cc1 ZINC000039930131 569812259 /nfs/dbraw/zinc/81/22/59/569812259.db2.gz BUSSIGIUIMOADK-UHFFFAOYSA-N 0 0 451.482 5.323 50 30 JKEARN Cc1nc(C(C#N)=NNc2cccc(F)c2)sc1N=Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000039931839 569812364 /nfs/dbraw/zinc/81/23/64/569812364.db2.gz SYLKANCJDJVWLQ-DOJSKZQGSA-N 0 0 474.525 5.144 50 30 JKEARN COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)n2[C@@H]2CCCC[C@H]2C)cc1 ZINC000102361214 569812552 /nfs/dbraw/zinc/81/25/52/569812552.db2.gz RXFCJJLHEUHROV-PMAPCBKXSA-N 0 0 475.618 5.696 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(Cl)cc1Cl ZINC000102449859 569813298 /nfs/dbraw/zinc/81/32/98/569813298.db2.gz AJYQKMLHNZIJQG-IBGZPJMESA-N 0 0 454.357 5.673 50 30 JKEARN COc1ccc(-c2nc(NCc3ccccc3-c3ccc(C[NH+](C)C)cc3)[n-]c(=O)c2C#N)cc1 ZINC000040130055 569817164 /nfs/dbraw/zinc/81/71/64/569817164.db2.gz HDPSJLFOCVHCGK-UHFFFAOYSA-N 0 0 465.557 5.070 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@H]1c1ccc(C(C)C)cc1 ZINC000102749289 569820627 /nfs/dbraw/zinc/82/06/27/569820627.db2.gz VPUXJZXNSJDSGA-VWLOTQADSA-N 0 0 491.613 5.414 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000102749292 569820678 /nfs/dbraw/zinc/82/06/78/569820678.db2.gz VPUXJZXNSJDSGA-RUZDIDTESA-N 0 0 491.613 5.414 50 30 JKEARN C(=N\CCc1c[nH]c2ccccc12)\C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 ZINC000102784108 569823856 /nfs/dbraw/zinc/82/38/56/569823856.db2.gz KXKOOWPJWCREGF-BITQYDGBSA-N 0 0 454.573 7.417 50 30 JKEARN CCOc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1 ZINC000102824093 569824134 /nfs/dbraw/zinc/82/41/34/569824134.db2.gz ZPWWMKVZMAAHDL-XSFVSMFZSA-N 0 0 459.498 5.676 50 30 JKEARN COc1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)cc1OC ZINC000102824161 569824144 /nfs/dbraw/zinc/82/41/44/569824144.db2.gz SULCVVMRGJZAJY-LDADJPATSA-N 0 0 475.497 5.294 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102856844 569824549 /nfs/dbraw/zinc/82/45/49/569824549.db2.gz WXZDJZQHYBJAPZ-HOGKFDNTSA-N 0 0 474.513 5.460 50 30 JKEARN CCCOc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102862625 569825182 /nfs/dbraw/zinc/82/51/82/569825182.db2.gz QEUBWQWBBAINCA-MRJHHRETSA-N 0 0 497.345 5.161 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000102865449 569825583 /nfs/dbraw/zinc/82/55/83/569825583.db2.gz FNKUMNDWIHDRDW-CJJGVWJISA-N 0 0 470.569 5.499 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102874079 569826198 /nfs/dbraw/zinc/82/61/98/569826198.db2.gz BOXQOZQBSQZYGL-COUQNMRISA-N 0 0 488.540 5.687 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000102876038 569826462 /nfs/dbraw/zinc/82/64/62/569826462.db2.gz BZEVNNFCKFMRSS-JVJOXMINSA-N 0 0 499.563 5.039 50 30 JKEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102927690 569827032 /nfs/dbraw/zinc/82/70/32/569827032.db2.gz CDQWSMFJDQMGHD-YREDKMEYSA-N 0 0 497.591 5.463 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102929219 569827532 /nfs/dbraw/zinc/82/75/32/569827532.db2.gz VZPPQYFQXZVONH-QKJBWNOYSA-N 0 0 498.604 6.247 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102929705 569827869 /nfs/dbraw/zinc/82/78/69/569827869.db2.gz ITJLUSUROWASOD-HFEWCJDKSA-N 0 0 476.504 5.818 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000102930015 569828083 /nfs/dbraw/zinc/82/80/83/569828083.db2.gz KFRIPSJDSUEFPU-HOGKFDNTSA-N 0 0 456.523 5.240 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102930902 569828234 /nfs/dbraw/zinc/82/82/34/569828234.db2.gz CVQLEJBKECUKBG-HOGKFDNTSA-N 0 0 458.514 5.679 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102930854 569828240 /nfs/dbraw/zinc/82/82/40/569828240.db2.gz WXOPRGPBFOSOSV-KXDYMIPJSA-N 0 0 483.564 5.421 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2)cc1 ZINC000102930899 569828257 /nfs/dbraw/zinc/82/82/57/569828257.db2.gz ZDVADZBKOHBRTB-BUANBSPESA-N 0 0 454.551 5.848 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)ccc1OCc1ccccc1 ZINC000102931932 569828673 /nfs/dbraw/zinc/82/86/73/569828673.db2.gz BELHBODEPXXODN-TXTDGAROSA-N 0 0 490.559 5.591 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102932672 569828895 /nfs/dbraw/zinc/82/88/95/569828895.db2.gz ZFMDVVSLMQVPGL-BUANBSPESA-N 0 0 470.550 5.548 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102933141 569828997 /nfs/dbraw/zinc/82/89/97/569828997.db2.gz KKIWWQQWUPCUDB-JBCNATCCSA-N 0 0 471.494 5.139 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000102933227 569829010 /nfs/dbraw/zinc/82/90/10/569829010.db2.gz HEDWBVVMZCQJCJ-LFVOPCPISA-N 0 0 484.961 5.057 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000102948793 569829723 /nfs/dbraw/zinc/82/97/23/569829723.db2.gz XJTYGPNOMZLVHZ-OAQYLSRUSA-N 0 0 452.385 6.688 50 30 JKEARN Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccc(Cl)cc2)c1C(=O)Nc1ccccc1 ZINC000040486468 569829997 /nfs/dbraw/zinc/82/99/97/569829997.db2.gz UIYUZYBXQUVQBR-UHFFFAOYSA-N 0 0 498.007 6.809 50 30 JKEARN O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCS/C1=N\CCc1ccccc1 ZINC000102985661 569830500 /nfs/dbraw/zinc/83/05/00/569830500.db2.gz CAPHKXQEVUQYTD-MLNTVTBVSA-N 0 0 492.044 5.375 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(C)nc(CC)c2Cc2ccc(Cl)cc2)CC1 ZINC000102992337 569830810 /nfs/dbraw/zinc/83/08/10/569830810.db2.gz VNIIPKIGGVSXOB-UHFFFAOYSA-N 0 0 457.062 5.601 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc([C@H](C)CCC)nc3c2cnn3-c2ccccc2)CC1 ZINC000102992415 569830853 /nfs/dbraw/zinc/83/08/53/569830853.db2.gz ACFHSGRTWZXZRW-JOCHJYFZSA-N 0 0 476.669 5.728 50 30 JKEARN CCCCCCCCC(=O)N1CCCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)CC1 ZINC000102996030 569830927 /nfs/dbraw/zinc/83/09/27/569830927.db2.gz MUJZHWSOUNBVKZ-LJAQVGFWSA-N 0 0 495.733 5.507 50 30 JKEARN CCCCCCCCCC(=O)N1CCC[C@@H]1C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000102997934 569831093 /nfs/dbraw/zinc/83/10/93/569831093.db2.gz LYTSQNNIZJKGKZ-LJQANCHMSA-N 0 0 463.047 5.929 50 30 JKEARN CCCCCCCCCC(=O)N1CCN(c2cc(Oc3ccccc3OC)ncn2)C[C@H]1C ZINC000102998058 569831095 /nfs/dbraw/zinc/83/10/95/569831095.db2.gz FQUPCUKVCSOVRI-OAQYLSRUSA-N 0 0 454.615 5.455 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(-n2nc(OCCOC)nc2-c2ccc(C)cc2)cc1 ZINC000102998507 569831111 /nfs/dbraw/zinc/83/11/11/569831111.db2.gz VBQIXIOOUJYCIL-UHFFFAOYSA-N 0 0 478.637 6.347 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(-n2nc(OCCOC)nc2-c2ccccc2C)cc1 ZINC000102998517 569831125 /nfs/dbraw/zinc/83/11/25/569831125.db2.gz VEFDOIPWPROKHQ-UHFFFAOYSA-N 0 0 478.637 6.347 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCC(C)C)c1 ZINC000102996584 569831166 /nfs/dbraw/zinc/83/11/66/569831166.db2.gz PIZWUGIXOKTBDX-UHFFFAOYSA-N 0 0 463.666 6.324 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc(-c2onc3c2CCc2cc(OC)ccc2-3)cc1 ZINC000103000152 569831236 /nfs/dbraw/zinc/83/12/36/569831236.db2.gz OIEYMYKNPIXUOR-UHFFFAOYSA-N 0 0 474.645 7.975 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)cc1 ZINC000103000128 569831257 /nfs/dbraw/zinc/83/12/57/569831257.db2.gz DNPUBHCDZPXPLL-SANMLTNESA-N 0 0 499.784 7.657 50 30 JKEARN CCCCCCCCCCCC(=O)N(CCC)CC(=O)N(Cc1sccc1C)Cc1ccccc1 ZINC000102999650 569831268 /nfs/dbraw/zinc/83/12/68/569831268.db2.gz SMNGZKATWRGEIE-UHFFFAOYSA-N 0 0 498.777 7.745 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@H]2NC(=O)N(CCCC)C(C)=C2C(=O)OC)c1 ZINC000102998539 569831280 /nfs/dbraw/zinc/83/12/80/569831280.db2.gz XLGVASXRRUHHEQ-RUZDIDTESA-N 0 0 471.642 6.079 50 30 JKEARN CCCCCCCCCCCC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)[C@@H](C)CC ZINC000102999553 569831297 /nfs/dbraw/zinc/83/12/97/569831297.db2.gz KBKPBBQCGCBFEX-QFIPXVFZSA-N 0 0 453.689 6.463 50 30 JKEARN CN(C)c1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000103015955 569831736 /nfs/dbraw/zinc/83/17/36/569831736.db2.gz IAEXSGSFAXRQCN-RUZDIDTESA-N 0 0 476.418 6.373 50 30 JKEARN CCCCCCCOc1ccc(NC(=O)N2CC(=O)N3CCc4c(F)cccc4[C@H]3C2)cc1 ZINC000103017479 569831846 /nfs/dbraw/zinc/83/18/46/569831846.db2.gz BLNUBSCJXDAGMV-XMMPIXPASA-N 0 0 453.558 5.148 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N[C@@H]2C=C[C@@H]([C@H](C(=O)OCC)c3cccc(OC)c3)C2)cc1 ZINC000103016981 569831854 /nfs/dbraw/zinc/83/18/54/569831854.db2.gz UUVVLUZZEZAPOC-INNMJMHTSA-N 0 0 493.644 6.066 50 30 JKEARN CCCCCCCOc1ccc(NC(=O)N2CC(=O)N3CCc4c(F)cccc4[C@@H]3C2)cc1 ZINC000103017481 569831856 /nfs/dbraw/zinc/83/18/56/569831856.db2.gz BLNUBSCJXDAGMV-DEOSSOPVSA-N 0 0 453.558 5.148 50 30 JKEARN CCCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000103017307 569831869 /nfs/dbraw/zinc/83/18/69/569831869.db2.gz FKRVUFSYZFXXLI-SANMLTNESA-N 0 0 463.662 7.849 50 30 JKEARN CCCCCCCOc1ccc(C(=O)Nc2ccc3[nH]cc(CCN4CCOCC4)c3c2)cc1 ZINC000103017020 569831888 /nfs/dbraw/zinc/83/18/88/569831888.db2.gz UGGBSXDRDJNQHX-UHFFFAOYSA-N 0 0 463.622 5.644 50 30 JKEARN CCCCCCCCC(=O)N(CCCOCC)CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C ZINC000103193199 569833752 /nfs/dbraw/zinc/83/37/52/569833752.db2.gz GHBICQMMLBUDIC-UHFFFAOYSA-N 0 0 478.674 5.490 50 30 JKEARN O=C1c2ccccc2C(=NS(=O)(=O)c2ccccc2)C=C1Nc1ccc(Cl)c(Cl)c1 ZINC000103321582 569834619 /nfs/dbraw/zinc/83/46/19/569834619.db2.gz ONAAWJHACKRWPJ-QOMWVZHYSA-N 0 0 457.338 5.364 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(Sc3ccccc3)o2)C1=O ZINC000103667839 569837005 /nfs/dbraw/zinc/83/70/05/569837005.db2.gz XCLLUAMKYOCRBW-HMMYKYKNSA-N 0 0 479.579 5.983 50 30 JKEARN O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)S/C(=N\c2ccccc2)N1C1CCCCCC1 ZINC000103683275 569837049 /nfs/dbraw/zinc/83/70/49/569837049.db2.gz UFTXSOQQQGSJPJ-FONFATMFSA-N 0 0 494.458 7.257 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(Sc3ccccc3)o2)C1=O ZINC000103698657 569837079 /nfs/dbraw/zinc/83/70/79/569837079.db2.gz HQPNHXLFMYFQEO-LTGZKZEYSA-N 0 0 477.607 6.537 50 30 JKEARN C=CCc1cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc(OC)c1OCc1ccccc1C#N ZINC000103696188 569837130 /nfs/dbraw/zinc/83/71/30/569837130.db2.gz QWTFULRRQZEIBQ-BUVRLJJBSA-N 0 0 481.577 5.137 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(N(CC)CC)cc2OCC)C1=O ZINC000103698638 569837134 /nfs/dbraw/zinc/83/71/34/569837134.db2.gz FLMSEBWFFWHOEV-XQNSMLJCSA-N 0 0 480.630 5.784 50 30 JKEARN O=C(c1ccccc1)N1C(=S)N(c2ccccn2)C(=N/c2ccccc2)/C1=N/c1ccccc1 ZINC000103710917 569837243 /nfs/dbraw/zinc/83/72/43/569837243.db2.gz WYXBGZIUFLMIHM-STJQTKKMSA-N 0 0 461.550 5.789 50 30 JKEARN Cc1ccc(S(=O)(=O)N=C2C=C(Nc3c(C)cc(C)cc3C)C(=O)c3ccccc32)c(C)c1 ZINC000103721017 569837467 /nfs/dbraw/zinc/83/74/67/569837467.db2.gz KQPXUQWUUQRPEX-BYNJWEBRSA-N 0 0 458.583 5.599 50 30 JKEARN CCOc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000103746299 569837683 /nfs/dbraw/zinc/83/76/83/569837683.db2.gz LGLQPAWHDFJHII-QCWLDUFUSA-N 0 0 488.609 5.753 50 30 JKEARN CCCCc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 ZINC000103746774 569837704 /nfs/dbraw/zinc/83/77/04/569837704.db2.gz NGTGSXOFKPDSIU-XLVZBRSZSA-N 0 0 458.583 5.708 50 30 JKEARN CC(C)(C)c1ccc(-c2nc3cc(/N=C/c4c(O)ccc5cc([N+](=O)[O-])ccc54)ccc3o2)cc1 ZINC000103793305 569838082 /nfs/dbraw/zinc/83/80/82/569838082.db2.gz UJCSCUYIBAPXTG-MUFRIFMGSA-N 0 0 465.509 7.310 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000043765390 569838667 /nfs/dbraw/zinc/83/86/67/569838667.db2.gz ZAMLVYDGRVZUIN-GVAUOCQISA-N 0 0 487.456 6.129 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000044858651 569839324 /nfs/dbraw/zinc/83/93/24/569839324.db2.gz IACJCABRBVRQGM-QHCPKHFHSA-N 0 0 495.410 6.409 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccccc2Cl)cc1 ZINC000044858716 569839349 /nfs/dbraw/zinc/83/93/49/569839349.db2.gz OSQPPDUDFSFTTN-HSZRJFAPSA-N 0 0 462.937 5.210 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccc(C(C)(C)C)cc3)sc2NC(=O)c2ccc(F)cc2)cc1 ZINC000044857361 569839359 /nfs/dbraw/zinc/83/93/59/569839359.db2.gz FFXVYBRISJQWCL-OCSSWDANSA-N 0 0 486.616 7.253 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4C)cnn32)cc1 ZINC000044858889 569839473 /nfs/dbraw/zinc/83/94/73/569839473.db2.gz UUCGGJNCYHLMED-XMMPIXPASA-N 0 0 456.546 5.111 50 30 JKEARN Cc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2cccc(Cl)c2)c1 ZINC000044859036 569839483 /nfs/dbraw/zinc/83/94/83/569839483.db2.gz HAGNGCGOBBHADL-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN Cc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2cccc(Cl)c2)c1 ZINC000044859033 569839484 /nfs/dbraw/zinc/83/94/84/569839484.db2.gz HAGNGCGOBBHADL-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccccc2C)cc1 ZINC000044858781 569839507 /nfs/dbraw/zinc/83/95/07/569839507.db2.gz YXCCRQRRVCBGJS-RUZDIDTESA-N 0 0 470.573 5.501 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000044859136 569839511 /nfs/dbraw/zinc/83/95/11/569839511.db2.gz NFKIRQUQQRYJSF-DEOSSOPVSA-N 0 0 490.991 5.846 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@@H]2c2cccc(Cl)c2)C1 ZINC000044859156 569839603 /nfs/dbraw/zinc/83/96/03/569839603.db2.gz FGVKPFVBKSALDA-JOCHJYFZSA-N 0 0 464.928 5.586 50 30 JKEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@@H]2c1cccc(Cl)c1 ZINC000044859268 569839608 /nfs/dbraw/zinc/83/96/08/569839608.db2.gz NUNTXUWYBDAOJQ-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN CCN(Cc1ccccc1)c1ccc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000044973904 569839812 /nfs/dbraw/zinc/83/98/12/569839812.db2.gz OSYZQFRTANJFLR-QFIPXVFZSA-N 0 0 486.641 6.072 50 30 JKEARN CCOc1cc(C(=O)N=C(NCc2ccncc2)Nc2cccc(CC)c2)cc(OCC)c1OCC ZINC000045939805 569840355 /nfs/dbraw/zinc/84/03/55/569840355.db2.gz ZHVYXTXAVZQHRT-UHFFFAOYSA-N 0 0 490.604 5.238 50 30 JKEARN CC[C@@H](C)c1ccc(NC(=NC(=O)c2ccc(Br)cc2)NCc2ccncc2)cc1 ZINC000045940282 569840415 /nfs/dbraw/zinc/84/04/15/569840415.db2.gz AIRUKLDDKWRWQR-QGZVFWFLSA-N 0 0 465.395 5.756 50 30 JKEARN CC(C)c1cccc(NC(=NCc2ccncc2)NC(=O)c2cccc(Br)c2)c1 ZINC000045940547 569840421 /nfs/dbraw/zinc/84/04/21/569840421.db2.gz KXQIDPNCBGXMTC-UHFFFAOYSA-N 0 0 451.368 5.175 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc([C@H](C)CC)cc2)cc1OCC ZINC000045940399 569840449 /nfs/dbraw/zinc/84/04/49/569840449.db2.gz HXSNJXGWGRXWJR-HXUWFJFHSA-N 0 0 474.605 5.791 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000104085955 569840639 /nfs/dbraw/zinc/84/06/39/569840639.db2.gz OBFYFAJXLAJRDX-MRJHHRETSA-N 0 0 464.315 5.084 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000104164629 569842294 /nfs/dbraw/zinc/84/22/94/569842294.db2.gz ULHUSGSHQXLZFC-SANMLTNESA-N 0 0 461.561 7.044 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000046021738 569842286 /nfs/dbraw/zinc/84/22/86/569842286.db2.gz OJEVWASLHFZVEJ-UHFFFAOYSA-N 0 0 462.981 5.137 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000104172713 569842335 /nfs/dbraw/zinc/84/23/35/569842335.db2.gz XUFDXTFLBYUWJX-NPJIAGGLSA-N 0 0 479.617 5.395 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000104172707 569842409 /nfs/dbraw/zinc/84/24/09/569842409.db2.gz XUFDXTFLBYUWJX-IUKMQXEJSA-N 0 0 479.617 5.395 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000104200525 569842916 /nfs/dbraw/zinc/84/29/16/569842916.db2.gz RCPVLDWQMAWQOB-NPJIAGGLSA-N 0 0 479.617 5.540 50 30 JKEARN COc1cccc(/C=C2\CN(Cc3ccccc3)C/C(=C/c3cccc(OC)c3OC)C2=O)c1OC ZINC000104374514 569845491 /nfs/dbraw/zinc/84/54/91/569845491.db2.gz ZRGBMJVICKCZSL-DRPBVWSQSA-N 0 0 485.580 5.273 50 30 JKEARN CN1c2ccccc2S/C1=C/C=C1\C(=O)c2ccccc2O[C@H]1/C=C1/Sc2ccccc2N1C ZINC000104584592 569846020 /nfs/dbraw/zinc/84/60/20/569846020.db2.gz SBBNMNFRTZGQEN-OKCDEDBOSA-N 0 0 482.630 6.724 50 30 JKEARN COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)cc1OC ZINC000049611647 569849770 /nfs/dbraw/zinc/84/97/70/569849770.db2.gz SRBIJNJFINZRLT-CUVDRZIWSA-N 0 0 463.965 5.124 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105009001 569850293 /nfs/dbraw/zinc/85/02/93/569850293.db2.gz SOBKULMCNSWPRB-AHWVRZQESA-N 0 0 479.596 5.420 50 30 JKEARN CCN(CC)c1ccc(/C=C(\C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3[nH]2)cc1 ZINC000051065480 569850408 /nfs/dbraw/zinc/85/04/08/569850408.db2.gz DFPJVNKJJNPFLQ-CJLVFECKSA-N 0 0 485.584 5.858 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105012629 569851137 /nfs/dbraw/zinc/85/11/37/569851137.db2.gz BPPSIQDCNBCDTL-BDYUSTAISA-N 0 0 475.633 5.590 50 30 JKEARN CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000051366856 569852387 /nfs/dbraw/zinc/85/23/87/569852387.db2.gz MKAPURLHYYUIIC-IPNHPEDBSA-N 0 0 496.430 5.855 50 30 JKEARN CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(N(CC)CC)cc1 ZINC000052634572 569852438 /nfs/dbraw/zinc/85/24/38/569852438.db2.gz CRBIOUZHCOTCGL-UHFFFAOYSA-N 0 0 481.688 8.160 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2C(F)(F)F)[C@@H](C(=O)c2cccs2)N2C=Cc3ccccc3[C@H]21 ZINC000053288166 569852474 /nfs/dbraw/zinc/85/24/74/569852474.db2.gz AHAUWSBFHACHJO-GPXNEJASSA-N 0 0 475.495 6.177 50 30 JKEARN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=Nc3ccccc3C)c3ccccc32)cc1 ZINC000105159961 569852754 /nfs/dbraw/zinc/85/27/54/569852754.db2.gz YWJVRXGSOSEGBL-OTDFFUQNSA-N 0 0 498.582 5.957 50 30 JKEARN CCOC(=O)CC1=N/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)S1 ZINC000105291442 569852780 /nfs/dbraw/zinc/85/27/80/569852780.db2.gz VWUBJOURPJVLTP-XDHOZWIPSA-N 0 0 451.935 5.159 50 30 JKEARN CC(C)(C)[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@H]2C1 ZINC000105322479 569852791 /nfs/dbraw/zinc/85/27/91/569852791.db2.gz OQKCDFWHWJHSTC-STQAOQCISA-N 0 0 482.624 6.928 50 30 JKEARN c1ccc(/N=C2/C=CC3=N[C@]45CCCC[C@H]4[C@@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000105314980 569852795 /nfs/dbraw/zinc/85/27/95/569852795.db2.gz ORCOQVONIHTFKF-AMBUPOMFSA-N 0 0 467.616 7.694 50 30 JKEARN C[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc43)OC(=O)[C@]21C(=O)/C=C/c1ccccc1 ZINC000105336844 569852799 /nfs/dbraw/zinc/85/27/99/569852799.db2.gz DRACRFARLBOXGF-NYKBDARUSA-N 0 0 458.513 6.014 50 30 JKEARN Cc1c(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000106213487 569853904 /nfs/dbraw/zinc/85/39/04/569853904.db2.gz FRSXHGFJCLYXKD-BRHJTBNZSA-N 0 0 466.566 5.293 50 30 JKEARN O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000107611682 569856762 /nfs/dbraw/zinc/85/67/62/569856762.db2.gz HTYLLRXUMGOQFV-USUCXLSRSA-N 0 0 480.822 8.369 50 30 JKEARN COc1ccc2c(c1)CC[C@H]1[C@H]3C/C(=C\c4cc(-c5ccccc5)n(C)n4)C(=O)[C@]3(C)CC[C@H]21 ZINC000107913109 569857907 /nfs/dbraw/zinc/85/79/07/569857907.db2.gz IFMNPHXKQINIIN-IPRZBOCFSA-N 0 0 452.598 6.214 50 30 JKEARN Cc1c(/C=C2\S/C(=N\c3ccc(C)cc3)N(C)C2=O)c2ccccc2n1CC(=O)NCc1ccco1 ZINC000108418581 569859478 /nfs/dbraw/zinc/85/94/78/569859478.db2.gz WUGQTIZRVZSVCT-QKSAGWNYSA-N 0 0 498.608 5.401 50 30 JKEARN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=N\N=C\c1c(F)c(F)c(F)c(F)c1F ZINC000110988487 569860928 /nfs/dbraw/zinc/86/09/28/569860928.db2.gz MZASFPZPUCODOP-XOFRIXDYSA-N 0 0 462.462 6.419 50 30 JKEARN CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O ZINC000135697305 569864456 /nfs/dbraw/zinc/86/44/56/569864456.db2.gz SGTYQWGEVAMVKB-NXCFDTQHSA-N 0 0 485.662 5.009 50 30 JKEARN CCCCCCCOc1ccc2cc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)ccc2c1 ZINC000135711168 569864469 /nfs/dbraw/zinc/86/44/69/569864469.db2.gz WPJUBYWQUXBGLR-UHFFFAOYSA-N 0 0 463.577 7.947 50 30 JKEARN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]2C1 ZINC000140393314 569867396 /nfs/dbraw/zinc/86/73/96/569867396.db2.gz RMIVRCBSQPCSCQ-KBLABOADSA-N 0 0 484.721 6.501 50 30 endogenous,in-man JKEARN CCCCCCCCCCCCCCOc1ccc(C(=O)OCC(=O)N(C)CC(=O)OCC)o1 ZINC000144293869 569867738 /nfs/dbraw/zinc/86/77/38/569867738.db2.gz FYJLDICZGDFWKP-UHFFFAOYSA-N 0 0 481.630 5.538 50 30 investigational JKEARN CC(=O)OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000169795619 569872675 /nfs/dbraw/zinc/87/26/75/569872675.db2.gz MPSXQENHAQHCJT-UHFFFAOYSA-N 0 0 462.246 6.239 50 30 JKEARN N#Cc1nc(-c2ccccc2)oc1NCc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 ZINC000170623672 569873224 /nfs/dbraw/zinc/87/32/24/569873224.db2.gz FMRWIKQSBVXSBN-UHFFFAOYSA-N 0 0 475.596 6.479 50 30 JKEARN COc1ccc(/C=C\C(=O)c2sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2C)cc1 ZINC000210105498 569875984 /nfs/dbraw/zinc/87/59/84/569875984.db2.gz KTOFEGZCOLTXDJ-SDXDJHTJSA-N 0 0 450.563 6.943 50 30 JKEARN CC[C@H](SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccccc1)C(=O)Nc1ccccc1C#N ZINC000210970277 569876058 /nfs/dbraw/zinc/87/60/58/569876058.db2.gz DWSFCWYSMAUETD-PSJJOBAMSA-N 0 0 466.566 5.452 50 30 JKEARN N#Cc1cc2c(nc1SCC(=O)Nc1cccc3ncccc31)CC[C@H](c1ccccc1)C2 ZINC000215674587 569877315 /nfs/dbraw/zinc/87/73/15/569877315.db2.gz FVSDTGBDMNGZHX-IBGZPJMESA-N 0 0 450.567 5.505 50 30 JKEARN N#Cc1cc2c(nc1SCC(=O)Nc1cccc3ncccc31)CC[C@@H](c1ccccc1)C2 ZINC000215674542 569877322 /nfs/dbraw/zinc/87/73/22/569877322.db2.gz FVSDTGBDMNGZHX-LJQANCHMSA-N 0 0 450.567 5.505 50 30 JKEARN COc1cccc(N2C(=O)C[C@H](Sc3nc(C4CC4)cc(-c4ccc(Cl)cc4)c3C#N)C2=O)c1 ZINC000215683991 569877357 /nfs/dbraw/zinc/87/73/57/569877357.db2.gz YXSBFQHXXRMGCB-QHCPKHFHSA-N 0 0 489.984 5.584 50 30 JKEARN C[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl ZINC000215719994 569877510 /nfs/dbraw/zinc/87/75/10/569877510.db2.gz JJRSQRROPXCARB-UQJRAWQTSA-N 0 0 464.805 6.912 50 30 JKEARN CC[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1cccc(Cl)c1C ZINC000215718662 569877522 /nfs/dbraw/zinc/87/75/22/569877522.db2.gz XGRWRNJSFGCXHY-RXJBCPCZSA-N 0 0 458.414 6.957 50 30 JKEARN CC[C@@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1cccc(Cl)c1Cl ZINC000215719427 569877554 /nfs/dbraw/zinc/87/75/54/569877554.db2.gz GCFXEWHVLLBEJE-SIQOIFSASA-N 0 0 478.832 7.302 50 30 JKEARN C[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1c(F)c(F)cc(F)c1F ZINC000215724271 569877573 /nfs/dbraw/zinc/87/75/73/569877573.db2.gz NJVANVWZDDLCPU-WCJGGXHISA-N 0 0 467.875 6.161 50 30 JKEARN CC[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000215723422 569877589 /nfs/dbraw/zinc/87/75/89/569877589.db2.gz RLOQGYDXGATNTA-RXJBCPCZSA-N 0 0 458.414 6.957 50 30 JKEARN COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)cc2)cc1 ZINC000217640857 569880796 /nfs/dbraw/zinc/88/07/96/569880796.db2.gz CNEGOSBTGYNBCM-HSZRJFAPSA-N 0 0 470.521 5.627 50 30 biogenic JKEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(OCCc4ccc5c(c4)CCO5)cc2)CC(=O)O3)C1=O ZINC000217731167 569881277 /nfs/dbraw/zinc/88/12/77/569881277.db2.gz XTNWOWZDYYBJBG-QHCPKHFHSA-N 0 0 482.532 5.553 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(-c5ccccc5)o3)CC(=O)O4)C2=O)cc1 ZINC000217739357 569881333 /nfs/dbraw/zinc/88/13/33/569881333.db2.gz KMDAFTLMHYUFSJ-BABSMXRMSA-N 0 0 464.473 6.012 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1 ZINC000217876180 569881983 /nfs/dbraw/zinc/88/19/83/569881983.db2.gz PGEPEKGLZOVPIA-YCIJSJTNSA-N 0 0 452.462 5.180 50 30 biogenic JKEARN C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)OC1(CCCCC1)CC3=O ZINC000217966189 569882320 /nfs/dbraw/zinc/88/23/20/569882320.db2.gz AOLIKKPEJZFTQC-HXUWFJFHSA-N 0 0 462.542 5.759 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OC(C)C)CC(=O)O4)C2=O)c1OC ZINC000218092477 569882769 /nfs/dbraw/zinc/88/27/69/569882769.db2.gz ZVFBHKAEICAISF-DEYGKZMTSA-N 0 0 486.520 5.548 50 30 biogenic JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4)n3)sc2C1 ZINC000220951649 569883612 /nfs/dbraw/zinc/88/36/12/569883612.db2.gz HKCNOJAEYXPBMA-CQSZACIVSA-N 0 0 486.066 5.940 50 30 JKEARN COc1ccc(/N=C2\S/C(=C\c3cn(CC(N)=O)c4ccccc34)C(=O)N2C2CCCCC2)cc1 ZINC000223211720 569903641 /nfs/dbraw/zinc/90/36/41/569903641.db2.gz MKCIUGNUERQOED-GDXYPYGWSA-N 0 0 488.613 5.072 50 30 JKEARN C[C@@H]1CC(C)(C)N(C)c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc21 ZINC000226074643 570036071 /nfs/dbraw/zinc/03/60/71/570036071.db2.gz GGQUTJJFSPKXBB-QGZVFWFLSA-N 0 0 460.662 6.382 50 30 JKEARN CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc21 ZINC000226074670 570036073 /nfs/dbraw/zinc/03/60/73/570036073.db2.gz QIXLXONGXDQKHS-UHFFFAOYSA-N 0 0 478.636 6.590 50 30 JKEARN C[C@H]1CC(C)(C)N(C)c2ccc([C@@H]3C4C(=O)CC(C)(C)CC4=Nc4nc5ccccc5n43)cc21 ZINC000226074013 570036074 /nfs/dbraw/zinc/03/60/74/570036074.db2.gz DQQOJCJTMMZWBX-MRDQGFSESA-N 0 0 454.618 6.416 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2[C@@H]1CC=CCC1 ZINC000226619985 570038124 /nfs/dbraw/zinc/03/81/24/570038124.db2.gz BXQUSUWIZLRSIV-WINIVTDRSA-N 0 0 459.590 5.196 50 30 JKEARN COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 ZINC000226622916 570038127 /nfs/dbraw/zinc/03/81/27/570038127.db2.gz XPLWTFSJSCXAMC-AFJIDDCJSA-N 0 0 466.537 6.455 50 30 JKEARN CCCCCCCCOc1ccc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc1 ZINC000226760492 570038281 /nfs/dbraw/zinc/03/82/81/570038281.db2.gz XRHGHNBYOFYQFW-UHFFFAOYSA-N 0 0 456.674 8.068 50 30 JKEARN CCOc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000230061676 570044231 /nfs/dbraw/zinc/04/42/31/570044231.db2.gz ZBHPQFSNZZQAGG-UPRLRBBYSA-N 0 0 459.549 5.678 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000238901804 570047778 /nfs/dbraw/zinc/04/77/78/570047778.db2.gz MTIZIQGOPPLCMG-SEIFXHLTSA-N 0 0 475.585 5.065 50 30 JKEARN CCCCCCCCCO[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]12 ZINC000239274901 570049932 /nfs/dbraw/zinc/04/99/32/570049932.db2.gz AWHHNRKKGBUCLW-GIDFYXQGSA-N 0 0 466.659 5.999 50 30 biogenic JKEARN CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000239338625 570050863 /nfs/dbraw/zinc/05/08/63/570050863.db2.gz KVNCIODQLNZVJQ-VJGNERBWSA-N 0 0 493.950 5.550 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(Cl)cc1 ZINC000239377486 570051201 /nfs/dbraw/zinc/05/12/01/570051201.db2.gz NZWBMIPQEFUQQW-VABKMULXSA-N 0 0 476.798 5.501 50 30 JKEARN C[C@@H]1CCC[C@@H](C)N1C(=O)CC(C#N)(CC(=O)N1[C@H](C)CCC[C@H]1C)c1nc2ccccc2s1 ZINC000239415398 570051827 /nfs/dbraw/zinc/05/18/27/570051827.db2.gz UJCLWBBFSZLZRJ-XRXFAXGQSA-N 0 0 480.678 5.417 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000239433408 570052290 /nfs/dbraw/zinc/05/22/90/570052290.db2.gz XQGNXCNTKJGAAO-ZPDQPEGFSA-N 0 0 492.399 5.092 50 30 JKEARN CC[C@H](C(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)c1ccccc1 ZINC000244914740 570054449 /nfs/dbraw/zinc/05/44/49/570054449.db2.gz BBFUBDKKYGQLFX-ZVMOHVBZSA-N 0 0 474.641 6.359 50 30 JKEARN CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 ZINC000245226045 570054925 /nfs/dbraw/zinc/05/49/25/570054925.db2.gz GCGPCCBFTOUOSH-UOPKXQBNSA-N 0 0 468.770 7.802 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)/C(=C\c5ccc(Br)cc5)C[C@]34C)[C@H]1CC[C@@H]2O ZINC000245226326 570055022 /nfs/dbraw/zinc/05/50/22/570055022.db2.gz QMMSIRATOMZWML-XJKJZXEMSA-N 0 0 457.452 6.415 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)/C(=C\c5ccc(Br)cc5)C[C@]34C)[C@H]1CC[C@H]2O ZINC000245226324 570055038 /nfs/dbraw/zinc/05/50/38/570055038.db2.gz QMMSIRATOMZWML-TWGDUPHSSA-N 0 0 457.452 6.415 50 30 JKEARN CC1=CC[C@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2C[C@H]2CC=C(C)C2(C)C)C1(C)C ZINC000245235447 570057003 /nfs/dbraw/zinc/05/70/03/570057003.db2.gz KPUWTCIJZQUNEE-IKQFWNMUSA-N 0 0 464.610 6.539 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Br)c1)C2=O ZINC000245238465 570057517 /nfs/dbraw/zinc/05/75/17/570057517.db2.gz PNKGRZGCYRYABN-AYDOMQLQSA-N 0 0 455.436 6.335 50 30 biogenic JKEARN CC1CCC2(CC1)NC(=O)N(N=Cc1cn(-c3ccccc3)nc1-c1cc3ccccc3o1)C2=O ZINC000245267871 570061155 /nfs/dbraw/zinc/06/11/55/570061155.db2.gz MUOCGEAAMAECPP-UHFFFAOYSA-N 0 0 467.529 5.120 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245279112 570061299 /nfs/dbraw/zinc/06/12/99/570061299.db2.gz CVOJLPZAEMACGD-AZGAKELHSA-N 0 0 479.596 5.420 50 30 JKEARN CCOc1ccc(/C=C2\C[C@@H](C)C/C(=C/c3ccc(OCC)c(OCC)c3)C2=O)cc1OCC ZINC000245309746 570063082 /nfs/dbraw/zinc/06/30/82/570063082.db2.gz FXTHXMXOLRPYBM-WMGSCAEFSA-N 0 0 464.602 6.747 50 30 JKEARN C[C@@H]1CCC[C@H](N2C(=O)[C@@](NC(=O)c3ccc(F)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)[C@H]1C ZINC000245311010 570063387 /nfs/dbraw/zinc/06/33/87/570063387.db2.gz LLHBYJHDXPSLDI-ADFBJZBSSA-N 0 0 494.529 5.167 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc(Cl)c1 ZINC000245313045 570063937 /nfs/dbraw/zinc/06/39/37/570063937.db2.gz ZFVQNKGLXSUZHH-LDLFBNOTSA-N 0 0 486.008 5.219 50 30 JKEARN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(O)C[C@@H]4C(=O)O[C@@H]5C[C@]6(C)CCCC(=C)[C@@H]6C[C@H]45)[C@H]3C[C@@H]12 ZINC000247874458 570070348 /nfs/dbraw/zinc/07/03/48/570070348.db2.gz NHSAUJHOEYLNKH-OFOPBJCOSA-N 0 0 497.676 5.306 50 30 biogenic JKEARN CC[C@H]1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C\c2cccc(Br)c2)C1 ZINC000251643634 570079437 /nfs/dbraw/zinc/07/94/37/570079437.db2.gz MWEKATHLTNDNCZ-HLDJKUPTSA-N 0 0 460.209 7.068 50 30 JKEARN CC[C@@H]1C/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)C1 ZINC000251747050 570079514 /nfs/dbraw/zinc/07/95/14/570079514.db2.gz UHNCLLVTARLUGU-ZNFLXGALSA-N 0 0 482.573 5.594 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000252320776 570079914 /nfs/dbraw/zinc/07/99/14/570079914.db2.gz QTCHKJHHOXJVTN-XSKJEOJPSA-N 0 0 463.574 6.052 50 30 JKEARN CC[C@H](Sc1nc2c(cc1C#N)C[C@H](c1ccccc1)CC2)C(=O)N[C@H](C)c1ccccc1 ZINC000252426426 570080184 /nfs/dbraw/zinc/08/01/84/570080184.db2.gz BFLDGAJMHYNYMQ-SNOBZRMMSA-N 0 0 455.627 5.974 50 30 JKEARN C=CCSc1nc2c(c(-c3ccccc3)c1C#N)C[C@@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C ZINC000252448769 570080915 /nfs/dbraw/zinc/08/09/15/570080915.db2.gz KURWASYTAYGDNT-QFEJGHBRSA-N 0 0 482.737 8.345 50 30 biogenic JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccnn5C(C)C)C(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000252467362 570081463 /nfs/dbraw/zinc/08/14/63/570081463.db2.gz GCNCNCPWKSDMMJ-PTUJCAMASA-N 0 0 450.623 5.921 50 30 JKEARN Fc1ccc(COc2ccccc2CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000252494760 570082136 /nfs/dbraw/zinc/08/21/36/570082136.db2.gz ODSGLRJRHOSMNA-LGJNPRDNSA-N 0 0 482.378 6.737 50 30 JKEARN O=C(C1=C(O)C(=Nc2ccc(Br)cn2)O[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000252588834 570083778 /nfs/dbraw/zinc/08/37/78/570083778.db2.gz AEPMOLBNFYIQFB-OAQYLSRUSA-N 0 0 498.264 5.388 50 30 JKEARN C=CCSc1nnc(-c2ccncc2)n1N=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000252589180 570083779 /nfs/dbraw/zinc/08/37/79/570083779.db2.gz AHZCFQGUTXFXAJ-UHFFFAOYSA-N 0 0 469.599 5.415 50 30 JKEARN CN(C)N1C(=O)/C(=C/c2ccc(OCc3cccc4ccccc43)cc2)SC1=Nc1ccccc1 ZINC000252588887 570083804 /nfs/dbraw/zinc/08/38/04/570083804.db2.gz AFOMEORYSANRDJ-WBLURPLBSA-N 0 0 479.605 6.499 50 30 JKEARN O=C(Oc1ccc(C=NNc2cccc3cccnc32)cc1OC(=O)c1ccccc1)c1ccccc1 ZINC000252590170 570083877 /nfs/dbraw/zinc/08/38/77/570083877.db2.gz AQGDGXCNFAHCSL-UHFFFAOYSA-N 0 0 487.515 6.119 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252589971 570083930 /nfs/dbraw/zinc/08/39/30/570083930.db2.gz AOUGUJSAOGGWTF-OFRCSKJWSA-N 0 0 455.627 6.686 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3ccc(OC)c(C)c3OC)SC2=Nc2ccccc2)cc1 ZINC000252590373 570084058 /nfs/dbraw/zinc/08/40/58/570084058.db2.gz ASDGJPFFDKHEES-CLHPWSKPSA-N 0 0 474.582 5.825 50 30 JKEARN COc1ccc(-n2cnc3cc(N=Cc4nc5ccccc5n4Cc4ccccc4)ccc32)cc1 ZINC000252591893 570084122 /nfs/dbraw/zinc/08/41/22/570084122.db2.gz BCYYQQHVGSLZLK-UHFFFAOYSA-N 0 0 457.537 6.183 50 30 JKEARN COc1cccc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1O ZINC000252591867 570084136 /nfs/dbraw/zinc/08/41/36/570084136.db2.gz BCJCRWMEZZYLTG-CQOMQMHKSA-N 0 0 458.583 6.443 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3cccc(SC)c3)N(C)C2=O)ccc1OCc1ccccc1 ZINC000252594514 570084236 /nfs/dbraw/zinc/08/42/36/570084236.db2.gz BSUCMSYGDPCTFP-UNHHPBJVSA-N 0 0 476.623 6.230 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1OC ZINC000252593437 570084291 /nfs/dbraw/zinc/08/42/91/570084291.db2.gz BJTQENQMFAJPTD-POLMPROESA-N 0 0 495.398 6.275 50 30 JKEARN Cc1ccc2c(c1)/C(=C1/SC(=Nc3c(C)cccc3C)N(c3c(C)cccc3C)C1=O)C(=O)N2 ZINC000252595522 570084368 /nfs/dbraw/zinc/08/43/68/570084368.db2.gz CBNVKSMEESDJHR-VKHHJTDSSA-N 0 0 467.594 6.360 50 30 JKEARN CC(=O)Nc1ccc(N=CC2=C(c3cccs3)Oc3ccccc3[C@@H]2c2ccc(C)cc2)cc1 ZINC000252594886 570084399 /nfs/dbraw/zinc/08/43/99/570084399.db2.gz BWVFFDWWPQUMQT-NDEPHWFRSA-N 0 0 464.590 7.353 50 30 JKEARN [O-]c1c(Cl)cc(Cl)cc1C=Nc1cccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccccc3)C2)c1 ZINC000252595048 570084401 /nfs/dbraw/zinc/08/44/01/570084401.db2.gz BXYXBBQGHBLBFG-MHZLTWQESA-N 0 0 486.402 7.805 50 30 JKEARN [O-]c1c(Cl)cc(Cl)cc1C=Nc1cccc(C2=[NH+]N(c3ccccc3)[C@@H](c3ccccc3)C2)c1 ZINC000252595047 570084409 /nfs/dbraw/zinc/08/44/09/570084409.db2.gz BXYXBBQGHBLBFG-HHHXNRCGSA-N 0 0 486.402 7.805 50 30 JKEARN Cc1ccc(C)c(N=C2S/C(=C\c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)N2C)c1 ZINC000252596507 570084536 /nfs/dbraw/zinc/08/45/36/570084536.db2.gz CJIKSMZTANGKOK-NEGYRYEGSA-N 0 0 476.605 6.412 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1CC ZINC000252595749 570084547 /nfs/dbraw/zinc/08/45/47/570084547.db2.gz CDEODLBYFLSWTC-FOQODDTFSA-N 0 0 456.567 6.349 50 30 JKEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000252596260 570084548 /nfs/dbraw/zinc/08/45/48/570084548.db2.gz CHQXAFCELAFJRC-NARSBJQYSA-N 0 0 497.532 6.672 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(Cl)cc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000252596202 570084557 /nfs/dbraw/zinc/08/45/57/570084557.db2.gz CHERWWXYDNBGTQ-UHFFFAOYSA-N 0 0 497.788 5.280 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4ccc(C)cc4C)c3C)C(=O)N2C)cc1 ZINC000252598275 570084786 /nfs/dbraw/zinc/08/47/86/570084786.db2.gz CZKHFHWAXYUJNF-CQOMQMHKSA-N 0 0 473.598 5.731 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(Br)ccc3OC)C(=O)N2CC)cc1 ZINC000252599452 570084887 /nfs/dbraw/zinc/08/48/87/570084887.db2.gz DJLMJDAGJYTGJI-CUVVSLBBSA-N 0 0 461.381 5.480 50 30 JKEARN Cc1ccc(N=C2C(=Nc3ccc(C)cc3)N(c3ccccc3)CCCN2c2ccccc2)cc1 ZINC000252600390 570084927 /nfs/dbraw/zinc/08/49/27/570084927.db2.gz DQLXEHKNHLKLCT-UHFFFAOYSA-N 0 0 458.609 7.481 50 30 JKEARN CC(C)CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)SC1=Nc1ccc(F)cc1 ZINC000252600206 570084928 /nfs/dbraw/zinc/08/49/28/570084928.db2.gz DOQNULAAVYUFKO-GOSISDBHSA-N 0 0 499.942 5.610 50 30 JKEARN CC(=NNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000252599762 570084929 /nfs/dbraw/zinc/08/49/29/570084929.db2.gz DLHMCIUODGPYLY-UHFFFAOYSA-N 0 0 496.803 5.602 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)SC1=Nc1ccc(F)cc1 ZINC000252598919 570084931 /nfs/dbraw/zinc/08/49/31/570084931.db2.gz DEOKWHXNDJTPLQ-KRWDZBQOSA-N 0 0 452.338 5.279 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(Br)ccc3OC)C(=O)N2CC)cc1 ZINC000252599453 570084937 /nfs/dbraw/zinc/08/49/37/570084937.db2.gz DJLMJDAGJYTGJI-RPDORSEYSA-N 0 0 461.381 5.480 50 30 JKEARN Clc1ccc2oc(-c3cccc(N=Cc4cc5c(cc4Br)OCO5)c3)nc2c1 ZINC000252600694 570085047 /nfs/dbraw/zinc/08/50/47/570085047.db2.gz DSVMKDMAMHEODY-UHFFFAOYSA-N 0 0 455.695 6.390 50 30 JKEARN Clc1ccc(C=Nc2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)c(Cl)c1 ZINC000252600702 570084990 /nfs/dbraw/zinc/08/49/90/570084990.db2.gz DSXWXGIVOXEDKP-SVBPBHIXSA-N 0 0 497.469 8.622 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Br)ccc2OC)SC1=Nc1ccc(OC)cc1 ZINC000252600546 570085012 /nfs/dbraw/zinc/08/50/12/570085012.db2.gz DSHMGSOCILERFV-CUVVSLBBSA-N 0 0 461.381 5.480 50 30 JKEARN CC(C)N1C(=O)/C(=C/c2ccc(OCC#N)c(Br)c2)SC1=Nc1ccccc1 ZINC000252600744 570085024 /nfs/dbraw/zinc/08/50/24/570085024.db2.gz DTXBSFBNSNDYFW-YNUQAMOLSA-N 0 0 456.365 5.364 50 30 JKEARN Clc1ccc(C=Nc2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)c(Cl)c1 ZINC000252600701 570085035 /nfs/dbraw/zinc/08/50/35/570085035.db2.gz DSXWXGIVOXEDKP-MKPDMIMOSA-N 0 0 497.469 8.622 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N2C)cc1 ZINC000252600690 570085063 /nfs/dbraw/zinc/08/50/63/570085063.db2.gz DSUQKRFSNWVINM-KAJIUBQISA-N 0 0 477.561 5.644 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1cc([N+](=O)[O-])ccc1C ZINC000252601742 570085175 /nfs/dbraw/zinc/08/51/75/570085175.db2.gz FCKNDCOZRIULOO-GOSISDBHSA-N 0 0 492.479 5.068 50 30 JKEARN CCN1c2cc(OC)ccc2S/C1=C1/SC(=Nc2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000252602458 570085216 /nfs/dbraw/zinc/08/52/16/570085216.db2.gz FIONTPYEHBDECZ-ZCSQBBTLSA-N 0 0 494.041 6.917 50 30 JKEARN O=C1/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)SC(=Nc2ccccc2)N1C1CCCC1 ZINC000252602908 570085240 /nfs/dbraw/zinc/08/52/40/570085240.db2.gz FMAGBMAFZJJKKM-PROUQTRWSA-N 0 0 495.623 7.375 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(sc3nc(NN=Cc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000252603264 570085244 /nfs/dbraw/zinc/08/52/44/570085244.db2.gz FPRHXMMPPWQUSZ-IBGZPJMESA-N 0 0 456.615 6.044 50 30 JKEARN CCn1ncc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C(C)(C)C)C3)c1C ZINC000252602937 570085275 /nfs/dbraw/zinc/08/52/75/570085275.db2.gz FMNNHNSMSSGZIG-IBGZPJMESA-N 0 0 454.684 6.237 50 30 JKEARN CCn1ncc(C=Nc2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C(C)(C)C)C3)c1C ZINC000252602938 570085277 /nfs/dbraw/zinc/08/52/77/570085277.db2.gz FMNNHNSMSSGZIG-LJQANCHMSA-N 0 0 454.684 6.237 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\SC(=Nc2cccc(C)c2C)N(c2cccc(C)c2C)C1=O ZINC000252603447 570085327 /nfs/dbraw/zinc/08/53/27/570085327.db2.gz FRHFTWDPBKVKAC-IWDKBDNTSA-N 0 0 492.644 7.891 50 30 JKEARN O=C(CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F ZINC000252603932 570085387 /nfs/dbraw/zinc/08/53/87/570085387.db2.gz FUXWSEUPHKCISH-FQEVSTJZSA-N 0 0 469.488 5.870 50 30 JKEARN Clc1ccccc1COc1ccc(Br)cc1C=NNc1ccc(Br)cc1 ZINC000252603899 570085417 /nfs/dbraw/zinc/08/54/17/570085417.db2.gz FUAGVADYSAKAFT-UHFFFAOYSA-N 0 0 494.614 6.890 50 30 JKEARN COc1ccc2ccccc2c1C=Nc1cc(-c2ccc(Br)cc2)nn1-c1ccccc1 ZINC000252606171 570085599 /nfs/dbraw/zinc/08/55/99/570085599.db2.gz GQCNUWBGBYEHDD-UHFFFAOYSA-N 0 0 482.381 7.214 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)SC1=Nc1ccc(CC)cc1 ZINC000252606334 570085603 /nfs/dbraw/zinc/08/56/03/570085603.db2.gz GREOJRZCXUZEEL-LJQANCHMSA-N 0 0 462.402 5.702 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1O ZINC000252606647 570085627 /nfs/dbraw/zinc/08/56/27/570085627.db2.gz GTYUYRGLSYTSDA-FIMHLPJISA-N 0 0 467.772 5.441 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2cc(-c3nc4ccccc4o3)ccc2C)c1O ZINC000252608121 570085804 /nfs/dbraw/zinc/08/58/04/570085804.db2.gz HGUZRPWMMCIOGO-UHFFFAOYSA-N 0 0 451.320 6.421 50 30 JKEARN Oc1ccccc1C=NN=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc(F)cc1 ZINC000252608561 570085814 /nfs/dbraw/zinc/08/58/14/570085814.db2.gz HLJPAHWUDPWHOE-UHFFFAOYSA-N 0 0 493.567 6.935 50 30 JKEARN COc1ccc(N=C2S/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)C(=O)N2C)cc1 ZINC000252609065 570085854 /nfs/dbraw/zinc/08/58/54/570085854.db2.gz HQGCWQATRZDRFK-ZQWONFHDSA-N 0 0 483.593 5.963 50 30 JKEARN CCCCCCCC1CCC(C(=O)Oc2ccc(C=Nc3ccc(CCCC)cc3)c(O)c2)CC1 ZINC000252610355 570085998 /nfs/dbraw/zinc/08/59/98/570085998.db2.gz IAWAEKMYGYDRDB-UHFFFAOYSA-N 0 0 477.689 8.558 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)SC1=Nc1ccc(Cl)cc1Cl ZINC000252610510 570086040 /nfs/dbraw/zinc/08/60/40/570086040.db2.gz IBURXJKXFPXPIE-OAQYLSRUSA-N 0 0 484.408 6.293 50 30 JKEARN CC(C)(C)c1cc(/C=C2/SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc(C(C)(C)C)c1O ZINC000252609580 570086042 /nfs/dbraw/zinc/08/60/42/570086042.db2.gz HVBDOTRSYWDTGC-DAVZBEIMSA-N 0 0 488.653 7.384 50 30 JKEARN CC(C)(C)c1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc(C(C)(C)C)c1O ZINC000252609581 570086066 /nfs/dbraw/zinc/08/60/66/570086066.db2.gz HVBDOTRSYWDTGC-ZEAYLUBASA-N 0 0 488.653 7.384 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2c2ccc(C)cc2C)c(C)c1 ZINC000252612237 570086087 /nfs/dbraw/zinc/08/60/87/570086087.db2.gz IQROFHUPLPCXOC-JIZUAKBVSA-N 0 0 491.012 7.111 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1/SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000252612388 570086239 /nfs/dbraw/zinc/08/62/39/570086239.db2.gz IRSNMXQBKBYWLF-AGDSTKQOSA-N 0 0 493.629 5.087 50 30 JKEARN CC(C)(C)c1ccc2[nH]c3c(c2c1)CCCC3=NN=C1c2cc(Br)ccc2NC1=O ZINC000252612653 570086285 /nfs/dbraw/zinc/08/62/85/570086285.db2.gz IUHHXVQYFVYXEL-UHFFFAOYSA-N 0 0 463.379 5.710 50 30 JKEARN CCN1C(=O)/C(=C/C=C2\Sc3ccc(Cl)cc3N2CC)SC1=Nc1ccc2ccccc2c1 ZINC000252614265 570086421 /nfs/dbraw/zinc/08/64/21/570086421.db2.gz JIBFJVAPJAXLLB-FMFVOIFHSA-N 0 0 492.069 7.434 50 30 JKEARN CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1 ZINC000252616180 570086533 /nfs/dbraw/zinc/08/65/33/570086533.db2.gz JYLQWJXIEIXJHU-IZHZPMQVSA-N 0 0 463.553 6.620 50 30 JKEARN CCN1c2ccccc2S/C1=C1/SC(=Nc2ccc(/C=C\c3ccccc3)cc2)N(C)C1=O ZINC000252616736 570086622 /nfs/dbraw/zinc/08/66/22/570086622.db2.gz KEJXZMWQVAAAAA-MBUXTUMYSA-N 0 0 469.635 6.851 50 30 JKEARN CCCCCCCCOc1ccc(C=Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1 ZINC000252617156 570086717 /nfs/dbraw/zinc/08/67/17/570086717.db2.gz KNHLWMPXYCBQCJ-UHFFFAOYSA-N 0 0 450.692 8.101 50 30 JKEARN CC1=CC[C@H](CC=NN2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2C[C@H]2CC=C(C)C2(C)C)C1(C)C ZINC000252617291 570086733 /nfs/dbraw/zinc/08/67/33/570086733.db2.gz KPUWTCIJZQUNEE-REHUZNOOSA-N 0 0 464.610 6.539 50 30 JKEARN C=CCN1c2ccccc2/C(=C2/SC(=Nc3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)C1=O ZINC000252617608 570086769 /nfs/dbraw/zinc/08/67/69/570086769.db2.gz KWYOICBRYKILCO-QTNGVTNOSA-N 0 0 493.632 6.632 50 30 JKEARN CCCCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccc([N+](=O)[O-])cc1 ZINC000252617618 570086788 /nfs/dbraw/zinc/08/67/88/570086788.db2.gz KXBMEWOOCCLSRV-HXUWFJFHSA-N 0 0 499.549 5.044 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1C=NN=C1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000252618102 570086860 /nfs/dbraw/zinc/08/68/60/570086860.db2.gz LDTJLMXPRPQLOJ-RCOPJXKKSA-N 0 0 466.629 6.526 50 30 JKEARN O=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC(=Nc2ccccc2)N1C1CCCCC1 ZINC000252618625 570086905 /nfs/dbraw/zinc/08/69/05/570086905.db2.gz LIWGUIKUWGHLJT-QNIYZRLESA-N 0 0 451.504 5.260 50 30 JKEARN Cc1nn(-c2ccccn2)c2c1C(=Nc1ccccc1Cl)C(C=Nc1ccccc1Cl)CC2 ZINC000252617905 570086924 /nfs/dbraw/zinc/08/69/24/570086924.db2.gz LAZQRUHEHKIIQV-QVZDIBGWSA-N 0 0 474.395 6.946 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccccc3CC)N(c3ccccc3CC)C2=O)ccc1OC ZINC000252619975 570087058 /nfs/dbraw/zinc/08/70/58/570087058.db2.gz LVGWCGQHBXCEKN-WBLURPLBSA-N 0 0 486.637 7.027 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1ccc(OCC)cc1 ZINC000252620352 570087132 /nfs/dbraw/zinc/08/71/32/570087132.db2.gz MCJORPPIACKYHA-IBGZPJMESA-N 0 0 477.508 5.250 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1ccc(OCC)cc1 ZINC000252620353 570087142 /nfs/dbraw/zinc/08/71/42/570087142.db2.gz MCJORPPIACKYHA-LJQANCHMSA-N 0 0 477.508 5.250 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(Br)cc(Cl)c3OC)C(=O)N2CC)cc1 ZINC000252620410 570087163 /nfs/dbraw/zinc/08/71/63/570087163.db2.gz MDOCVRVBWHIDGK-DSBLIHRRSA-N 0 0 495.826 6.134 50 30 JKEARN CC(C)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)SC1=Nc1ccccc1 ZINC000252620409 570087172 /nfs/dbraw/zinc/08/71/72/570087172.db2.gz MDOCIXOXWKAABM-CSMSQXLJSA-N 0 0 467.594 6.397 50 30 JKEARN Cc1cc(Br)c(O)c(C=Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 ZINC000252621135 570087262 /nfs/dbraw/zinc/08/72/62/570087262.db2.gz MTRDWDRNPNHAEJ-UHFFFAOYSA-N 0 0 486.163 6.784 50 30 JKEARN C=C[C@](C)(CC[C@@H]1[C@](C)(OC(C)=O)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]21C)OC(C)=O ZINC000252621199 570087276 /nfs/dbraw/zinc/08/72/76/570087276.db2.gz MVDHXJJRAHSUOY-ROINRSQVSA-N 0 0 450.616 5.380 50 30 JKEARN CN1c2ccccc2S/C1=C1\SC(=Nc2ccc(-c3ccccc3)cc2)N(c2ccccc2)C1=O ZINC000252620885 570087285 /nfs/dbraw/zinc/08/72/85/570087285.db2.gz MOMHRJWQURJFIH-PMPMFFNXSA-N 0 0 491.641 7.532 50 30 JKEARN CN1c2ccccc2S/C1=C1/SC(=Nc2ccc(-c3ccccc3)cc2)N(c2ccccc2)C1=O ZINC000252620886 570087328 /nfs/dbraw/zinc/08/73/28/570087328.db2.gz MOMHRJWQURJFIH-QPXQZLGESA-N 0 0 491.641 7.532 50 30 JKEARN CC(C)(C)C(=O)C=C(NN=c1nc(-c2ccccc2)c2cc(Br)ccc2[nH]1)C(F)(F)F ZINC000252622045 570087405 /nfs/dbraw/zinc/08/74/05/570087405.db2.gz NNLPMBKCTRAWNI-UHFFFAOYSA-N 0 0 493.327 6.395 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1c1c(C)cccc1C ZINC000252621715 570087411 /nfs/dbraw/zinc/08/74/11/570087411.db2.gz NFGUWYRHRFXKQU-VVTYOTQJSA-N 0 0 457.555 6.637 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc(OC)c4ccccc34)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252621570 570087449 /nfs/dbraw/zinc/08/74/49/570087449.db2.gz NBPHIRMDASPYMI-QETSVTLESA-N 0 0 492.644 7.782 50 30 JKEARN Cc1ccc(N(C[C@@H]2Cn3cccc3C2=NOC(=O)Cc2ccccc2)C(=O)Cc2ccccc2)cc1 ZINC000252621946 570087454 /nfs/dbraw/zinc/08/74/54/570087454.db2.gz NKWSUHOGTWNIJH-SANMLTNESA-N 0 0 491.591 5.192 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N2C)cc1C ZINC000252621686 570087455 /nfs/dbraw/zinc/08/74/55/570087455.db2.gz NENLNBJVGIICIW-NMYLSWQBSA-N 0 0 457.382 7.104 50 30 JKEARN Cc1ccc(S(=O)(=O)NN=C2CC[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1 ZINC000252621659 570087467 /nfs/dbraw/zinc/08/74/67/570087467.db2.gz NEAZTFMKMHWEKU-FKWQTULXSA-N 0 0 458.668 5.033 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3ccc(OCC(C)C)cc3)C(=O)N2C2CCCCC2)cc1 ZINC000252622345 570087555 /nfs/dbraw/zinc/08/75/55/570087555.db2.gz NTHWGVXJLOZEGS-JWMGBEPHSA-N 0 0 492.641 6.445 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(SC)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000252622651 570087570 /nfs/dbraw/zinc/08/75/70/570087570.db2.gz NZRADQQRTGLGJU-NSVAZKTRSA-N 0 0 477.589 5.827 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4cc(C)ccc4C)N(CC)C3=O)o2)cc1 ZINC000252622095 570087581 /nfs/dbraw/zinc/08/75/81/570087581.db2.gz NOPCOHDELUMULK-ZCDVQNCZSA-N 0 0 474.582 6.364 50 30 JKEARN Clc1cc2c(cc1C=Nc1ccc3oc(-c4ccccc4Br)nc3c1)OCO2 ZINC000252623011 570087700 /nfs/dbraw/zinc/08/77/00/570087700.db2.gz OHWZADMMVHDRII-UHFFFAOYSA-N 0 0 455.695 6.390 50 30 JKEARN CCCCCCCCOc1ccc(N=C(C)C(C)=Nc2ccc(OCCCCCCCC)cc2)cc1 ZINC000252622726 570087712 /nfs/dbraw/zinc/08/77/12/570087712.db2.gz OBGPUSGKIMSYEP-UHFFFAOYSA-N 0 0 492.748 10.050 50 30 JKEARN O=C(Oc1ccc(C=Nc2ccc(N=Nc3ccccc3)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000252623365 570087808 /nfs/dbraw/zinc/08/78/08/570087808.db2.gz OPJSUVBNUCIXPJ-UHFFFAOYSA-N 0 0 495.451 6.888 50 30 JKEARN COc1cccc(C=Nc2ccc3nc(SCC(=O)NCCc4ccccc4)sc3c2)c1O ZINC000252623417 570087819 /nfs/dbraw/zinc/08/78/19/570087819.db2.gz OQSPRKPWBVGCAX-UHFFFAOYSA-N 0 0 477.611 5.212 50 30 JKEARN COc1ccc(C=NN2CCN([C@H]3Cc4ccccc4Sc4ccccc43)CC2)cc1OC ZINC000252623470 570087821 /nfs/dbraw/zinc/08/78/21/570087821.db2.gz OSGPHJWRMBLLFC-QHCPKHFHSA-N 0 0 459.615 5.104 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)ccc1OC(=O)N(C)C ZINC000252624192 570087955 /nfs/dbraw/zinc/08/79/55/570087955.db2.gz PIQGWXULEWLEKE-QXPNDIFJSA-N 0 0 473.554 5.564 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C(=Nc3ccccc3)S2)cc1 ZINC000252623753 570087962 /nfs/dbraw/zinc/08/79/62/570087962.db2.gz OYNKIOHSCFSAEM-HSZRJFAPSA-N 0 0 487.581 5.024 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OCC ZINC000252624775 570088050 /nfs/dbraw/zinc/08/80/50/570088050.db2.gz PUTPADCCFZBWDH-WEHZRUJJSA-N 0 0 495.826 6.134 50 30 JKEARN COc1cc(C=Nc2ccc(Nc3ccccc3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252624287 570088059 /nfs/dbraw/zinc/08/80/59/570088059.db2.gz PKRQTBFZRZQBJU-UHFFFAOYSA-N 0 0 484.468 6.798 50 30 JKEARN Cc1c(Cl)cc([C@@H](C)ON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1Cl ZINC000252624336 570088063 /nfs/dbraw/zinc/08/80/63/570088063.db2.gz PLVUHXUKAPBOHS-CYBMUJFWSA-N 0 0 457.188 6.987 50 30 JKEARN Clc1ccc(N2CCCC2=Nc2c3c(nc4ccccc42)N(c2ccccc2)CC3)cc1Cl ZINC000252625001 570088181 /nfs/dbraw/zinc/08/81/81/570088181.db2.gz QAUTZGDPUMEVAJ-UHFFFAOYSA-N 0 0 473.407 7.566 50 30 JKEARN Cc1cccc(C2(c3cccc(C)c3)c3ccccc3C(=Nc3ccccc3)N2c2ccccc2)c1 ZINC000252625559 570088278 /nfs/dbraw/zinc/08/82/78/570088278.db2.gz QMPVPFWNQUCBGK-UHFFFAOYSA-N 0 0 464.612 8.194 50 30 JKEARN C(=NN=c1cc(N2CCCCCC2)[nH]c(N2CCCCCC2)n1)c1c2ccccc2cc2ccccc21 ZINC000252625457 570088289 /nfs/dbraw/zinc/08/82/89/570088289.db2.gz QKMWEZPWKXUMBF-UHFFFAOYSA-N 0 0 492.671 6.990 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3ccc4ncccc4c3)N(c3ccccc3)C1=O)S2 ZINC000252625577 570088293 /nfs/dbraw/zinc/08/82/93/570088293.db2.gz QMYRIXRTHZGRLF-QDQUQDOZSA-N 0 0 496.617 6.422 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252625376 570088295 /nfs/dbraw/zinc/08/82/95/570088295.db2.gz QITKQHBDWNNRRZ-AQAUNXFGSA-N 0 0 456.564 5.125 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC(=CCc2ccc(Br)o2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000252625544 570088302 /nfs/dbraw/zinc/08/83/02/570088302.db2.gz QMJAANVTFIMNOW-LJBRXESXSA-N 0 0 457.240 5.388 50 30 JKEARN O=[N+]([O-])c1ccc(N=NC(=CCc2ccc(Br)o2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000252625545 570088306 /nfs/dbraw/zinc/08/83/06/570088306.db2.gz QMJAANVTFIMNOW-ZHZUKHGASA-N 0 0 457.240 5.388 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N ZINC000252625638 570088312 /nfs/dbraw/zinc/08/83/12/570088312.db2.gz QOGCUBCRJBEJMS-CSMSQXLJSA-N 0 0 483.593 6.078 50 30 JKEARN Cc1cccc(N=C2S/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N2c2cccc(C)c2)c1 ZINC000252626126 570088348 /nfs/dbraw/zinc/08/83/48/570088348.db2.gz QXBGVHPRCYAMCX-QETSVTLESA-N 0 0 490.628 7.691 50 30 JKEARN CCn1c2ccccc2c2cc(/C=C3/SC(=Nc4ccccc4)N(Cc4ccccc4)C3=O)ccc21 ZINC000252626266 570088402 /nfs/dbraw/zinc/08/84/02/570088402.db2.gz QZMVTSRLBCTWRZ-QETSVTLESA-N 0 0 487.628 7.619 50 30 JKEARN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2ccc(C=Nc3ccccc3C)cc2)cc1 ZINC000252625866 570088420 /nfs/dbraw/zinc/08/84/20/570088420.db2.gz QQYDCIKSYWIUKL-HKBQPEDESA-N 0 0 459.593 7.418 50 30 JKEARN CCN(CC)c1ccc(N=Cc2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)o2)cc1 ZINC000252626044 570088428 /nfs/dbraw/zinc/08/84/28/570088428.db2.gz QUZTYXNJOJVSDP-UHFFFAOYSA-N 0 0 452.561 6.546 50 30 JKEARN CCOc1ccc(-c2csc(N=NC(CC(=O)c3ccc(F)cc3)C(F)(F)F)n2)cc1 ZINC000252626062 570088469 /nfs/dbraw/zinc/08/84/69/570088469.db2.gz QVNJPHFLGALRCR-UHFFFAOYSA-N 0 0 451.445 5.951 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)SC1=Nc1ccccc1Br ZINC000252626607 570088539 /nfs/dbraw/zinc/08/85/39/570088539.db2.gz RBYXFIHYTDTOKD-QGZVFWFLSA-N 0 0 480.815 5.391 50 30 JKEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000252626830 570088565 /nfs/dbraw/zinc/08/85/65/570088565.db2.gz RGLRUKMWQYTQEV-UYJNXHFOSA-N 0 0 497.532 6.672 50 30 JKEARN CCCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=Nc1ccc(OCC)cc1 ZINC000252626925 570088576 /nfs/dbraw/zinc/08/85/76/570088576.db2.gz RIKCTXSHFSTRFU-MPVWDOOLSA-N 0 0 477.542 6.268 50 30 JKEARN O=[N+]([O-])c1ccc(/C=C/C=Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1 ZINC000252626671 570088579 /nfs/dbraw/zinc/08/85/79/570088579.db2.gz RDGQRTGUAQZPSK-BJEGWNDESA-N 0 0 495.276 6.423 50 30 JKEARN CCOC(=O)Cn1c(C)c(/C=C2/SC(=Nc3cccc(SC)c3)N(C)C2=O)c2ccccc21 ZINC000252627601 570088655 /nfs/dbraw/zinc/08/86/55/570088655.db2.gz RXOGHWPOQOVVIB-HBAYPHMUSA-N 0 0 479.627 5.469 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)SC1=Nc1ccc(Cl)c(Cl)c1 ZINC000252627687 570088656 /nfs/dbraw/zinc/08/86/56/570088656.db2.gz RZQGRUQSFDGOOY-INIZCTEOSA-N 0 0 491.227 6.280 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252627222 570088705 /nfs/dbraw/zinc/08/87/05/570088705.db2.gz RPDYEIVEGILFGE-LADBVJPCSA-N 0 0 464.993 7.521 50 30 JKEARN N#CC1(C#N)[C@H](c2cccs2)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@H]21 ZINC000252628230 570088750 /nfs/dbraw/zinc/08/87/50/570088750.db2.gz SLIIEPATBUXUAY-GFODDYLTSA-N 0 0 465.622 6.061 50 30 JKEARN CCOc1cc2c(cc1OCC)-c1c(C#N)c(N=Nc3ccccc3)c(-c3ccccc3)n1CC2 ZINC000252628140 570088784 /nfs/dbraw/zinc/08/87/84/570088784.db2.gz SJBZYUPRRJGDBE-UHFFFAOYSA-N 0 0 462.553 7.463 50 30 JKEARN CC(C)CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)SC1=Nc1ccccc1 ZINC000252628190 570088804 /nfs/dbraw/zinc/08/88/04/570088804.db2.gz SKIDEUQYAPVLAY-GOSISDBHSA-N 0 0 450.391 5.610 50 30 JKEARN CCOc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc1 ZINC000252628430 570088876 /nfs/dbraw/zinc/08/88/76/570088876.db2.gz SQEONSZRSOUFQJ-NMSBTPMHSA-N 0 0 456.611 7.019 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/C=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1CC ZINC000252628926 570088895 /nfs/dbraw/zinc/08/88/95/570088895.db2.gz TUXWHSIPGPZVML-DAKXLVIFSA-N 0 0 468.622 7.185 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc(Cl)c1O ZINC000252628798 570088926 /nfs/dbraw/zinc/08/89/26/570088926.db2.gz SYAZJZLVXLBFGS-OYCLJWPKSA-N 0 0 479.001 6.870 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)SC1=Nc1cccc2ccccc21 ZINC000252629317 570089003 /nfs/dbraw/zinc/08/90/03/570089003.db2.gz UDLJMPAIJRHBPR-QHCPKHFHSA-N 0 0 457.599 5.911 50 30 JKEARN CCOc1ccc(C=Nc2ccc(-c3ccc(N=Cc4ccc(OCC)cc4)c(C)c3)cc2C)cc1 ZINC000252629028 570089017 /nfs/dbraw/zinc/08/90/17/570089017.db2.gz TXEUCMBBHPEYEF-UHFFFAOYSA-N 0 0 476.620 8.269 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2CC)cc1 ZINC000252629551 570089119 /nfs/dbraw/zinc/08/91/19/570089119.db2.gz UIZWLHCTYPAEFZ-GNMKNICSSA-N 0 0 465.402 6.415 50 30 JKEARN CN(C)c1ccc(-c2nc3ccccn3c2N=Cc2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000252629679 570089190 /nfs/dbraw/zinc/08/91/90/570089190.db2.gz ULKQQMFFQWCDKA-UHFFFAOYSA-N 0 0 464.323 5.489 50 30 JKEARN COc1cc(Cl)cc(/C=C2\SC(=Nc3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c1O ZINC000252630340 570089246 /nfs/dbraw/zinc/08/92/46/570089246.db2.gz UZQLKRSZLNRJCH-RLWKDQHPSA-N 0 0 493.028 7.096 50 30 JKEARN CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252630457 570089299 /nfs/dbraw/zinc/08/92/99/570089299.db2.gz VAAXNBRXBWQGAU-JKTGJUOXSA-N 0 0 472.566 5.676 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3ccc(OC)cc3OC)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252630848 570089342 /nfs/dbraw/zinc/08/93/42/570089342.db2.gz VEUZZKAEMKDAEG-AEALBBRZSA-N 0 0 472.610 6.637 50 30 JKEARN CC(N=Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(Br)cc1 ZINC000252630856 570089371 /nfs/dbraw/zinc/08/93/71/570089371.db2.gz VEZLGPCJRIDZHA-UHFFFAOYSA-N 0 0 451.187 6.171 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2CC)cc1 ZINC000252632000 570089487 /nfs/dbraw/zinc/08/94/87/570089487.db2.gz VNWKYKJRGAZHSJ-MUJYFGONSA-N 0 0 452.963 6.623 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)cc1Cl ZINC000252632385 570089503 /nfs/dbraw/zinc/08/95/03/570089503.db2.gz VSLNGBCPKOHOAQ-GUOILJMFSA-N 0 0 475.353 5.026 50 30 JKEARN Cc1ccc(S(=O)(=O)Nc2ccccc2C=Nc2nc3ccccc3n2Cc2ccccc2)cc1 ZINC000252632226 570089504 /nfs/dbraw/zinc/08/95/04/570089504.db2.gz VRBQGSMIROEVGP-UHFFFAOYSA-N 0 0 480.593 5.944 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O ZINC000252632398 570089515 /nfs/dbraw/zinc/08/95/15/570089515.db2.gz VSPVYCQSKKNPHF-ALLGYFEPSA-N 0 0 493.972 5.021 50 30 JKEARN O=C(CSc1nc2ccc(N=Cc3ccc(-c4ccc(Cl)cc4)o3)cc2s1)N1CCOCC1 ZINC000252633106 570089517 /nfs/dbraw/zinc/08/95/17/570089517.db2.gz VZKSOSGWJPQJGK-UHFFFAOYSA-N 0 0 498.029 5.911 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ccc(Cl)c(Cl)c1 ZINC000252632867 570089533 /nfs/dbraw/zinc/08/95/33/570089533.db2.gz VXRVAWSYYFQNHZ-GYWPSCGRSA-N 0 0 464.443 6.768 50 30 JKEARN C=CCOc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2N=C(C)c2ccc(Cl)cc2)cc1OC ZINC000252633983 570089595 /nfs/dbraw/zinc/08/95/95/570089595.db2.gz WJDIFXKAMNOLBK-MUUNZHRXSA-N 0 0 490.003 5.681 50 30 JKEARN CN1C(=NC(=O)Oc2ccccc2)[C@@H](c2ccccc2Cl)N(C)[C@H]1c1ccccc1Cl ZINC000252633494 570089616 /nfs/dbraw/zinc/08/96/16/570089616.db2.gz WDXLIGQMAWBRFV-FYYLOGMGSA-N 0 0 454.357 6.208 50 30 JKEARN COc1ccc(Br)cc1/C=C1\SC(=Nc2c(C)cccc2C)N(c2ccccc2)C1=O ZINC000252633809 570089625 /nfs/dbraw/zinc/08/96/25/570089625.db2.gz WGVCDKUDTPISNA-OWJZXNPYSA-N 0 0 493.426 6.883 50 30 JKEARN CC(C)(C)c1cc(C(=Nc2ccccc2)N(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O ZINC000252634877 570089721 /nfs/dbraw/zinc/08/97/21/570089721.db2.gz WSNMLMHBVNRRCB-UHFFFAOYSA-N 0 0 476.664 8.904 50 30 JKEARN CCc1ccc(N=C2S/C(=C3\c4ccccc4N(C)C3=O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252634451 570089752 /nfs/dbraw/zinc/08/97/52/570089752.db2.gz WNVSIACWKPOAQP-QFPRTGFSSA-N 0 0 467.594 5.967 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2CC)cc1 ZINC000252634199 570089755 /nfs/dbraw/zinc/08/97/55/570089755.db2.gz WKYJRAZPLQQJQD-OUCYFQBSSA-N 0 0 494.354 5.019 50 30 JKEARN Cc1cc(/C=C2\SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000252634225 570089761 /nfs/dbraw/zinc/08/97/61/570089761.db2.gz WLFSRGBJHRDROR-CIYPEPIYSA-N 0 0 473.617 7.170 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C)ccc2C)SC1=Nc1ccccc1Br ZINC000252634837 570089775 /nfs/dbraw/zinc/08/97/75/570089775.db2.gz WRSHVMKBMGUZPV-IBGZPJMESA-N 0 0 472.408 5.212 50 30 JKEARN CC(C)CCOc1ccc(C(CCCC(=NO)c2ccc(OCCC(C)C)cc2)=NO)cc1 ZINC000252635513 570089842 /nfs/dbraw/zinc/08/98/42/570089842.db2.gz WXMAQAYMFCZBMA-UHFFFAOYSA-N 0 0 454.611 6.764 50 30 JKEARN CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)SC1=Nc1ccc(/C=C\c2ccccc2)cc1 ZINC000252635059 570089852 /nfs/dbraw/zinc/08/98/52/570089852.db2.gz WUCWKMZCXRYMAX-VSECCJLKSA-N 0 0 483.662 7.241 50 30 JKEARN Cc1cccc2c1N(C)C(=O)/C2=C1\SC(=Nc2c(C)cccc2C)N(c2c(C)cccc2C)C1=O ZINC000252635241 570089858 /nfs/dbraw/zinc/08/98/58/570089858.db2.gz WVXYPLAKVJEZPB-KGSNGVSRSA-N 0 0 481.621 6.384 50 30 JKEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCCC2)n1 ZINC000252636683 570089954 /nfs/dbraw/zinc/08/99/54/570089954.db2.gz XKNZPCFRWLJJBZ-UHFFFAOYSA-N 0 0 485.552 5.140 50 30 JKEARN COc1cc(C=Nc2sc3c(c2C#N)CCCC3)ccc1OCc1cccc2ccccc21 ZINC000252636116 570089970 /nfs/dbraw/zinc/08/99/70/570089970.db2.gz XEKJWGRDBMGPJY-UHFFFAOYSA-N 0 0 452.579 6.990 50 30 JKEARN CC(C)(C)C1=CC(C(C)(C)C)=C(C=NN=CC2=C(C(C)(C)C)C=C(C(C)(C)C)C2=NO)C1=NO ZINC000252636755 570089994 /nfs/dbraw/zinc/08/99/94/570089994.db2.gz XMIUHMXIWWCXHY-UHFFFAOYSA-N 0 0 466.670 7.361 50 30 JKEARN C=CCOc1c(Br)c(Br)c(C=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000252636905 570089998 /nfs/dbraw/zinc/08/99/98/570089998.db2.gz XNEUFIBJEYHTIT-UHFFFAOYSA-N 0 0 485.132 5.139 50 30 JKEARN COc1ccc(-n2c(C)cc(/C=C3\SC(=Nc4ccccc4)N(C4CCCC4)C3=O)c2C)cc1 ZINC000252636103 570090000 /nfs/dbraw/zinc/09/00/00/570090000.db2.gz XDYWURUGPCQAMD-GGNNGZDKSA-N 0 0 471.626 6.649 50 30 JKEARN C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000252637988 570090097 /nfs/dbraw/zinc/09/00/97/570090097.db2.gz XXZYNZPNJJDMRX-SUOSWRNOSA-N 0 0 450.560 5.120 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2C)cc1 ZINC000252638372 570090246 /nfs/dbraw/zinc/09/02/46/570090246.db2.gz YBPPCVPFKWGZEV-DFZXFXTASA-N 0 0 497.576 5.548 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2C)c(C)c1 ZINC000252639555 570090280 /nfs/dbraw/zinc/09/02/80/570090280.db2.gz YLQYQFKRYTVZMI-LAGGTETHSA-N 0 0 456.567 6.458 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252639545 570090324 /nfs/dbraw/zinc/09/03/24/570090324.db2.gz YLPIGZZUDFMXMS-CSMSQXLJSA-N 0 0 499.592 5.778 50 30 JKEARN O=[N+]([O-])c1cccc(CC=CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000252640434 570090332 /nfs/dbraw/zinc/09/03/32/570090332.db2.gz YTVVIBHKUDGXEL-KIGVOUEFSA-N 0 0 452.478 5.378 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2C)cc1 ZINC000252639724 570090364 /nfs/dbraw/zinc/09/03/64/570090364.db2.gz YNDMBEHFFAHRGL-YRXXGERJSA-N 0 0 490.541 5.023 50 30 JKEARN COc1ccc(-c2nc3cc(N=Cc4ccc(-c5cc([N+](=O)[O-])ccc5C)o4)ccc3o2)cc1 ZINC000252640266 570090367 /nfs/dbraw/zinc/09/03/67/570090367.db2.gz YSJRRTYGPSYQRD-UHFFFAOYSA-N 0 0 453.454 6.731 50 30 JKEARN CCc1ccccc1N=C1S/C(=C2\c3ccccc3NC2=O)C(=O)N1c1ccccc1CC ZINC000252642284 570090530 /nfs/dbraw/zinc/09/05/30/570090530.db2.gz ZKRCNYGJLHHRNV-YHHGTVKKSA-N 0 0 453.567 5.942 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)SC1=Nc1ccccc1Br ZINC000252642562 570090584 /nfs/dbraw/zinc/09/05/84/570090584.db2.gz ZNTHHQTVFSBICE-LJQANCHMSA-N 0 0 486.435 5.521 50 30 JKEARN COc1cccc(C=Nc2c(-c3ccco3)nc3ccccn32)c1OCc1ccc(Cl)cc1Cl ZINC000252642532 570090594 /nfs/dbraw/zinc/09/05/94/570090594.db2.gz ZNAGWQKPYYKETI-UHFFFAOYSA-N 0 0 492.362 7.239 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1/SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O ZINC000252643772 570090706 /nfs/dbraw/zinc/09/07/06/570090706.db2.gz ZWMPAZKXMHFFJK-GAUWVFOVSA-N 0 0 464.015 6.514 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252679148 570094147 /nfs/dbraw/zinc/09/41/47/570094147.db2.gz ILBQPUONEWYHNJ-AUKZVGPFSA-N 0 0 456.652 5.061 50 30 biogenic JKEARN CSc1ccc([C@@]2(O)[C@H](c3ccccc3)SC(=Nc3ccccc3)N2c2ccccc2)cc1 ZINC000252679244 570094182 /nfs/dbraw/zinc/09/41/82/570094182.db2.gz JWRDKALOBUJNMN-XTEPFMGCSA-N 0 0 468.647 7.236 50 30 JKEARN c1ccc(N=C2C=CC3=N[C@@]4(c5ccccc5)C[C@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000252679916 570094336 /nfs/dbraw/zinc/09/43/36/570094336.db2.gz SXLNDPHCVCMBHL-CVYDZTKKSA-N 0 0 489.622 8.051 50 30 JKEARN C[C@H](CC=C(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252694055 570094679 /nfs/dbraw/zinc/09/46/79/570094679.db2.gz HRDICSRHUYHWAD-QLKVAKHXSA-N 0 0 492.747 9.293 50 30 biogenic JKEARN C=CCC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000253389759 570095594 /nfs/dbraw/zinc/09/55/94/570095594.db2.gz FXIXWDAPWYELSF-AZGAKELHSA-N 0 0 475.633 5.535 50 30 JKEARN CC(C)(C)[C@H]1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1 ZINC000253390396 570095757 /nfs/dbraw/zinc/09/57/57/570095757.db2.gz VMYVRLNQFNSHSX-WKHFLNHXSA-N 0 0 468.251 8.792 50 30 JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnc5ccccc53)CC(=O)O4)C2=O)c2ccccc21 ZINC000253410501 570097659 /nfs/dbraw/zinc/09/76/59/570097659.db2.gz NKTCDFMBEUAOSA-DHNPSKQRSA-N 0 0 472.500 5.784 50 30 biogenic JKEARN COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cn(C)c2ccccc12)C3=O ZINC000253411977 570097843 /nfs/dbraw/zinc/09/78/43/570097843.db2.gz PMAVGXHNIZDEMV-PMIGXTIBSA-N 0 0 451.478 5.244 50 30 biogenic JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)c2ccccc21 ZINC000253412163 570097847 /nfs/dbraw/zinc/09/78/47/570097847.db2.gz QBNVVRYVRKNEJF-MNIHAFQOSA-N 0 0 489.483 5.342 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccnc5ccccc53)CC(=O)O4)C2=O)cc1O ZINC000253412876 570098094 /nfs/dbraw/zinc/09/80/94/570098094.db2.gz SJBUJXPYPGGORF-HTAGGTJDSA-N 0 0 465.461 5.006 50 30 biogenic JKEARN CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc1 ZINC000253412817 570098098 /nfs/dbraw/zinc/09/80/98/570098098.db2.gz SDDBOXMUCJMOPH-TURSSDGYSA-N 0 0 486.564 7.076 50 30 biogenic JKEARN CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O ZINC000253498128 570100555 /nfs/dbraw/zinc/10/05/55/570100555.db2.gz SHGJAPHTPAAVEC-HNDXSOBMSA-N 0 0 453.667 5.214 50 30 JKEARN C[C@@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)/C(=C\c5ccc(Br)cc5)C[C@]34C)[C@H]1CC[C@@H]2O ZINC000253498497 570100624 /nfs/dbraw/zinc/10/06/24/570100624.db2.gz QMMSIRATOMZWML-VGPFVZACSA-N 0 0 457.452 6.415 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253498666 570100634 /nfs/dbraw/zinc/10/06/34/570100634.db2.gz JONQQBBGRRVNNS-WWJYLTEASA-N 0 0 466.622 5.436 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000253499399 570100984 /nfs/dbraw/zinc/10/09/84/570100984.db2.gz GCYZHONUJBNDJH-BAMYYJHFSA-N 0 0 455.727 7.465 50 30 biogenic JKEARN CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O ZINC000253499584 570101001 /nfs/dbraw/zinc/10/10/01/570101001.db2.gz KESBUZBXJMXUNA-MBFFIHGLSA-N 0 0 495.704 5.785 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253499400 570101008 /nfs/dbraw/zinc/10/10/08/570101008.db2.gz GCYZHONUJBNDJH-PBEACLBFSA-N 0 0 455.727 7.465 50 30 biogenic JKEARN CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253501640 570102491 /nfs/dbraw/zinc/10/24/91/570102491.db2.gz GXDRQKRSEWVQDF-WWOBQZBESA-N 0 0 481.633 5.381 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O ZINC000253508506 570102708 /nfs/dbraw/zinc/10/27/08/570102708.db2.gz QCXNNNINRUAKEF-PHTVKVTDSA-N 0 0 470.657 6.375 50 30 JKEARN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533306 570103310 /nfs/dbraw/zinc/10/33/10/570103310.db2.gz FVYCOTAPXWJMBP-UEHVIBGPSA-N 0 0 492.635 5.142 50 30 biogenic JKEARN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533459 570103322 /nfs/dbraw/zinc/10/33/22/570103322.db2.gz KWAQHRNDGOWNGW-OIYPJAFISA-N 0 0 488.672 5.045 50 30 biogenic JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253533656 570103342 /nfs/dbraw/zinc/10/33/42/570103342.db2.gz PDMSRLCGHWRZSD-MYJJCZCGSA-N 0 0 477.649 5.238 50 30 biogenic JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253534051 570103421 /nfs/dbraw/zinc/10/34/21/570103421.db2.gz XLWMRUYWHMZZTI-FLKASFRGSA-N 0 0 482.690 5.905 50 30 biogenic JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccs5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253534048 570103432 /nfs/dbraw/zinc/10/34/32/570103432.db2.gz XLWMRUYWHMZZTI-AJWSMQCOSA-N 0 0 482.690 5.905 50 30 biogenic JKEARN CC(C)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)[C@H](C)C[C@@]43C)[C@H]12 ZINC000253609825 570104645 /nfs/dbraw/zinc/10/46/45/570104645.db2.gz ZFEOXZZUGSBRCR-XMFFWJJMSA-N 0 0 451.739 8.063 50 30 JKEARN O=C1c2ccc3c(c2OC1=Cc1c(F)cccc1Cl)[C@@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000253623882 570105351 /nfs/dbraw/zinc/10/53/51/570105351.db2.gz RVKCVKXMLIDQLB-MFLNWZAWSA-N 0 0 487.870 5.790 50 30 JKEARN COc1ccc(N=C2S/C(=C\c3ccc(Cl)cc3)C(=O)N2C[C@H](c2ccccc2)[NH+](C)C)cc1 ZINC000254304913 570105572 /nfs/dbraw/zinc/10/55/72/570105572.db2.gz DXICONBHDIVFPD-VCHHKOCOSA-N 0 0 492.044 6.256 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]4C3=CC(=O)[C@@]2(O)C1 ZINC000254679893 570106082 /nfs/dbraw/zinc/10/60/82/570106082.db2.gz ROOSTVAEMGGCOK-MIJUCXBESA-N 0 0 470.694 6.275 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C=O)=C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000257198936 570107414 /nfs/dbraw/zinc/10/74/14/570107414.db2.gz MHIYJJQLLXOWKA-ZBWHZWICSA-N 0 0 496.732 7.438 50 30 biogenic JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000257347733 570152159 /nfs/dbraw/zinc/15/21/59/570152159.db2.gz RYLQXYGKSQBUBH-KIULXQBFSA-N 0 0 486.718 6.707 50 30 JKEARN CC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@@H]4[C@@]3(C)CC[C@@H]1O2 ZINC000257348484 570152460 /nfs/dbraw/zinc/15/24/60/570152460.db2.gz FXSMCIIJTCSGGX-DNROIXLRSA-N 0 0 458.727 7.766 50 30 JKEARN CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]2[C@@H]2CC[C@H]3CC(=O)C=C[C@@]3(C)[C@@H]12 ZINC000257348960 570152624 /nfs/dbraw/zinc/15/26/24/570152624.db2.gz KJIRZJKRURWDIA-NAWBDTRSSA-N 0 0 456.711 7.240 50 30 JKEARN C#C[C@]1(OC(=O)c2ccccc2)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257349173 570152758 /nfs/dbraw/zinc/15/27/58/570152758.db2.gz MCXKVILHTHXERY-KQMPHNQTSA-N 0 0 460.614 6.110 50 30 JKEARN CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(C=O)=C(O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 ZINC000257349260 570152876 /nfs/dbraw/zinc/15/28/76/570152876.db2.gz MUUMNSLXXLKUGS-KSKBVIIVSA-N 0 0 454.739 8.365 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@H]3CC[C@]21C ZINC000257349323 570152883 /nfs/dbraw/zinc/15/28/83/570152883.db2.gz NKKMYYCCSWYINI-MNGLYLQJSA-N 0 0 464.734 8.963 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@H]3O[C@]34[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@H]42)C1 ZINC000257349582 570152916 /nfs/dbraw/zinc/15/29/16/570152916.db2.gz PCXBUJPMGCYHRK-NIAOERLOSA-N 0 0 456.711 7.193 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C[C@H]3O[C@]34[C@@H]3CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@H]42)C1 ZINC000257349581 570152959 /nfs/dbraw/zinc/15/29/59/570152959.db2.gz PCXBUJPMGCYHRK-ATXLHRFASA-N 0 0 456.711 7.193 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(C)(=O)=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C ZINC000257349785 570153016 /nfs/dbraw/zinc/15/30/16/570153016.db2.gz RDNPJRPSJKHSGO-OVBQVFOSSA-N 0 0 480.755 6.440 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC(=O)[C@@]2(O)C1 ZINC000257349823 570153052 /nfs/dbraw/zinc/15/30/52/570153052.db2.gz ROOSTVAEMGGCOK-FKOSHSOFSA-N 0 0 470.694 6.275 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC(=O)[C@@]2(O)C1 ZINC000257349821 570153056 /nfs/dbraw/zinc/15/30/56/570153056.db2.gz ROOSTVAEMGGCOK-AAPXYVLCSA-N 0 0 470.694 6.275 50 30 JKEARN COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC[C@H]5C5(C)OCCO5)[C@H]4CC[C@H]3CC2=O)cc1 ZINC000257350001 570153080 /nfs/dbraw/zinc/15/30/80/570153080.db2.gz UALRZZHYUMYBIP-KVINIJTKSA-N 0 0 478.673 6.680 50 30 JKEARN CC(C)(C)c1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)CCC[C@H]5[C@H]4CC[C@H]3C2)cc1 ZINC000257350435 570153176 /nfs/dbraw/zinc/15/31/76/570153176.db2.gz XLJAYIUDMNKNJE-HLVOVVRESA-N 0 0 472.735 7.491 50 30 JKEARN CC(=O)O[C@H]1CC[C@]2(C)[C@]34O[C@H]3C[C@@]3(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]3[C@]43O[C@@H]3C[C@@]2(O)C1 ZINC000257358083 570153722 /nfs/dbraw/zinc/15/37/22/570153722.db2.gz RNDSCFXAHGRQTL-RAZFOLGPSA-N 0 0 488.709 5.663 50 30 JKEARN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000261490708 570169602 /nfs/dbraw/zinc/16/96/02/570169602.db2.gz SWKQXKCKMLECFJ-HSISHNPLSA-N 0 0 456.755 8.391 50 30 JKEARN C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1OC)C3=O ZINC000263585210 570170956 /nfs/dbraw/zinc/17/09/56/570170956.db2.gz GIDXONRNPYPOBX-LPGPRXSPSA-N 0 0 498.531 5.716 50 30 biogenic JKEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5ncccc5c3)CC(=O)O4)C2=O)cc1 ZINC000263585220 570170957 /nfs/dbraw/zinc/17/09/57/570170957.db2.gz GLYGFTUZKMKLQM-FKYOTISTSA-N 0 0 477.472 5.079 50 30 biogenic JKEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2cccc(OC(F)F)c2)CC(=O)O3)C1=O ZINC000263585860 570171306 /nfs/dbraw/zinc/17/13/06/570171306.db2.gz NHVWIRPMYWXPCU-UZQMFHLOSA-N 0 0 464.420 5.354 50 30 biogenic JKEARN COc1ccc(C=C2Oc3c(ccc4c3[C@@H](c3cc5cccc(C)c5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000263586509 570171698 /nfs/dbraw/zinc/17/16/98/570171698.db2.gz VCDZUPMAMINQTM-BRTCBXNNSA-N 0 0 479.488 5.315 50 30 biogenic JKEARN COc1c2c(c(Br)c3c1C=C(C(=O)c1ccc(C(C)C)cc1)N(C)CC3)OCO2 ZINC000263586380 570171717 /nfs/dbraw/zinc/17/17/17/570171717.db2.gz TVXVIIPHCBXHGI-UHFFFAOYSA-N 0 0 458.352 5.022 50 30 biogenic JKEARN COc1ccc(C=C2Oc3c(ccc4c3[C@H](c3cc5ccc(OC)cc5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000263586937 570172056 /nfs/dbraw/zinc/17/20/56/570172056.db2.gz ZWXFZFRCOZFFGI-BJTQHKIYSA-N 0 0 495.487 5.015 50 30 biogenic JKEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(Cl)c3F)CC(=O)O4)C2=O)cc1 ZINC000263587256 570172138 /nfs/dbraw/zinc/17/21/38/570172138.db2.gz DXHBXUUAKGPQSW-BCUAHEQISA-N 0 0 478.859 5.323 50 30 JKEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(Cl)c3F)CC(=O)O4)C2=O)cc1 ZINC000263587257 570172156 /nfs/dbraw/zinc/17/21/56/570172156.db2.gz DXHBXUUAKGPQSW-LELXDKESSA-N 0 0 478.859 5.323 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1=CN(c2cc(Cl)cc(Cl)c2)c2cc(F)ccc2S1(=O)=O ZINC000263619663 570173616 /nfs/dbraw/zinc/17/36/16/570173616.db2.gz ZWBCBMCVYWLFNS-UHFFFAOYSA-N 0 0 482.747 6.436 50 30 JKEARN Cc1cccc(OP(=O)(N=NCc2cc3c(cc2[N+](=O)[O-])OCO3)Oc2cccc(C)c2)c1 ZINC000263621564 570173730 /nfs/dbraw/zinc/17/37/30/570173730.db2.gz MMISNBWMCBCVTR-UHFFFAOYSA-N 0 0 469.390 5.130 50 30 JKEARN CCCCc1ccc(N2Cc3ccccc3C2=NC(=O)c2ccc(Oc3ccccc3)cc2)cc1 ZINC000263629974 570173783 /nfs/dbraw/zinc/17/37/83/570173783.db2.gz ZOLFEFKQGRRYAF-UHFFFAOYSA-N 0 0 460.577 7.429 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C/c2nc(-c3ccccc3)n3cc(C(F)(F)F)cc(Cl)c23)cc1 ZINC000263639837 570173892 /nfs/dbraw/zinc/17/38/92/570173892.db2.gz LCIPVSCTIQGXCE-KKMKTNMSSA-N 0 0 492.910 5.294 50 30 JKEARN FC(F)(F)c1cc(Cl)c2c(/C=N/OCc3ccc(Cl)cc3)nc(-c3ccccc3)n2c1 ZINC000263639851 570173912 /nfs/dbraw/zinc/17/39/12/570173912.db2.gz LYRUHJDCWHKMQN-IPBVOBEMSA-N 0 0 464.274 6.878 50 30 JKEARN C=CCOc1ccccc1CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 ZINC000299759893 570174521 /nfs/dbraw/zinc/17/45/21/570174521.db2.gz ONRLODCVSLSMFO-UHFFFAOYSA-N 0 0 492.048 5.805 50 30 JKEARN Cc1ccc(C[NH+]2CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(C(=O)[O-])CC2)cc1 ZINC000328578983 570178953 /nfs/dbraw/zinc/17/89/53/570178953.db2.gz DTAZQRRIOWXVPX-UHFFFAOYSA-N 0 0 470.569 5.157 50 30 JKEARN O=C(N[C@@H](C(=O)O[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000328592446 570178958 /nfs/dbraw/zinc/17/89/58/570178958.db2.gz LBBATMALCODSET-FTJBHMTQSA-N 0 0 482.511 5.795 50 30 JKEARN O=C(N[C@@H](C(=O)O[C@H](C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000328592462 570179007 /nfs/dbraw/zinc/17/90/07/570179007.db2.gz RTIIISRPBYSZGD-FTJBHMTQSA-N 0 0 464.521 6.305 50 30 JKEARN CCCCN1c2ccccc2N=C2C1=C/C(=N/[C@@H](C)C13CC4CC(CC(C4)C1)C3)N(C)N2CCCC ZINC000334159098 570184475 /nfs/dbraw/zinc/18/44/75/570184475.db2.gz MWJUNUTXACEMQA-PHEOEKTISA-N 0 0 487.736 7.187 50 30 JKEARN CN(C)c1ccc(C(c2ccc(N(C)C)cc2)=C2C=CC(=Nc3ccccc3)c3ccccc32)cc1 ZINC000334160111 570184635 /nfs/dbraw/zinc/18/46/35/570184635.db2.gz DBBPLAJYLIMROH-UHFFFAOYSA-N 0 0 469.632 7.468 50 30 in-vitro JKEARN COc1ccc(/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)c(OC)c1OC ZINC000390834870 570185489 /nfs/dbraw/zinc/18/54/89/570185489.db2.gz JUBVTNUCIMYQTH-FBDXKCFPSA-N 0 0 466.618 5.599 50 30 JKEARN CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+] ZINC000040165335 571760258 /nfs/dbraw/zinc/76/02/58/571760258.db2.gz NOVZJYYJYIFXJC-MZMPXXGTSA-N 0 0 479.595 5.020 50 30 endogenous,in-man JKEARN CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC ZINC000040165424 571760720 /nfs/dbraw/zinc/76/07/20/571760720.db2.gz UHWYQXNZIBLESO-URLMMPGGSA-N 0 0 483.822 8.227 50 30 endogenous,in-man JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)cc1 ZINC000013286024 124457435 /nfs/dbraw/zinc/45/74/35/124457435.db2.gz XKTLXLMARZLAOX-QDJRPKQISA-N 0 0 453.633 6.168 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)cc(C(F)(F)F)n1)CCCC2 ZINC000000650785 193876193 /nfs/dbraw/zinc/87/61/93/193876193.db2.gz NCKFLBJXVNFRKQ-UHFFFAOYSA-N 0 0 474.533 5.705 50 30 JKEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccccc3Br)n2)c1 ZINC000000662129 193883478 /nfs/dbraw/zinc/88/34/78/193883478.db2.gz UYTWCIWWSQCFQG-UHFFFAOYSA-N 0 0 454.349 5.122 50 30 JKEARN C[C@@H]1CCc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663978 193884150 /nfs/dbraw/zinc/88/41/50/193884150.db2.gz XBYXVMBQJRDUTH-SNVBAGLBSA-N 0 0 457.880 5.620 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(Cl)c1 ZINC000000678966 193893769 /nfs/dbraw/zinc/89/37/69/193893769.db2.gz FOORBQMDFHFEIA-BVZFJXPGSA-N 0 0 481.976 5.282 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc2c(c1-c1ccco1)CCCC2 ZINC000000715945 193903804 /nfs/dbraw/zinc/90/38/04/193903804.db2.gz MZQUSRAITHMVLF-UHFFFAOYSA-N 0 0 481.577 6.615 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N3)CCCC2 ZINC000000999026 194000399 /nfs/dbraw/zinc/00/03/99/194000399.db2.gz RQOBEZZUZIXCGR-VQIMIIECSA-N 0 0 471.508 5.608 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(NC(C)=O)cc2)cc1 ZINC000001026720 194005236 /nfs/dbraw/zinc/00/52/36/194005236.db2.gz SJEVBVCNNRYXNA-NGOKVRLYSA-N 0 0 453.542 5.633 50 30 JKEARN N#Cc1ccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)oc3C(F)(F)F)CC2)cc1 ZINC000001029324 194005550 /nfs/dbraw/zinc/00/55/50/194005550.db2.gz BXSCUHLBUJWFMA-UHFFFAOYSA-N 0 0 459.855 5.453 50 30 JKEARN Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(Oc4cccc(Cl)c4C#N)cc3)cc2)cs1 ZINC000001030892 194005768 /nfs/dbraw/zinc/00/57/68/194005768.db2.gz UUAIJHYAAXBGBR-UHFFFAOYSA-N 0 0 481.986 6.237 50 30 JKEARN CSc1c(C#N)c(-c2cc(C(C)(C)C)oc2C)nn1-c1ccc(I)cc1 ZINC000001047129 194008889 /nfs/dbraw/zinc/00/88/89/194008889.db2.gz MTRQDSVGKYZBBI-UHFFFAOYSA-N 0 0 477.371 5.936 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CN1C(=O)c2ccccc2C1=O ZINC000001049253 194009249 /nfs/dbraw/zinc/00/92/49/194009249.db2.gz PIDCYYJQDVRPSK-HXUWFJFHSA-N 0 0 478.335 5.192 50 30 JKEARN COc1ccc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)cc1[N+](=O)[O-] ZINC000001049176 194009302 /nfs/dbraw/zinc/00/93/02/194009302.db2.gz CXNRLOXPMAUEJS-SFHVURJKSA-N 0 0 470.312 6.126 50 30 JKEARN COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CCC5)cc3N2)c1 ZINC000001056904 194011236 /nfs/dbraw/zinc/01/12/36/194011236.db2.gz WXSONDFAKQSPNW-APWZRJJASA-N 0 0 487.507 5.226 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)Cl)n3n2)c1C#N ZINC000001064310 194013073 /nfs/dbraw/zinc/01/30/73/194013073.db2.gz TZQKIPROTRTNKI-UHFFFAOYSA-N 0 0 477.949 5.802 50 30 JKEARN C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C ZINC000001065880 194014051 /nfs/dbraw/zinc/01/40/51/194014051.db2.gz COQILBREVIHZCJ-UHFFFAOYSA-N 0 0 484.025 5.036 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2cc3ccccc3c(Br)c2OC)c(C#N)c1C ZINC000001066995 194014664 /nfs/dbraw/zinc/01/46/64/194014664.db2.gz FDNFWDHPRVWISV-UHFFFAOYSA-N 0 0 473.348 5.282 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001107190 194025934 /nfs/dbraw/zinc/02/59/34/194025934.db2.gz BCKHTYRGNANSPX-SANMLTNESA-N 0 0 458.602 5.143 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1 ZINC000001108418 194026445 /nfs/dbraw/zinc/02/64/45/194026445.db2.gz YSDHUEXMBLWAHO-UHFFFAOYSA-N 0 0 463.506 5.830 50 30 JKEARN N#Cc1c(SC[C@@H](O)COc2ccc(Cl)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000001119585 194032635 /nfs/dbraw/zinc/03/26/35/194032635.db2.gz PUZSKTMERQEPMZ-ZDUSSCGKSA-N 0 0 470.925 5.886 50 30 JKEARN N#Cc1ccc(NC(=O)c2ccccc2OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000001124386 194035411 /nfs/dbraw/zinc/03/54/11/194035411.db2.gz MRTUKXVTVQEIAT-UHFFFAOYSA-N 0 0 461.521 5.095 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(Cc3ccccc3)cc(C(F)(F)F)c2C#N)c(OC)c1 ZINC000001125883 194036155 /nfs/dbraw/zinc/03/61/55/194036155.db2.gz XOQBHBWSKIOYMQ-UHFFFAOYSA-N 0 0 487.503 5.311 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2)cc1 ZINC000001201760 194068892 /nfs/dbraw/zinc/06/88/92/194068892.db2.gz IBDCQPONYFIXBR-ZBLYBZFDSA-N 0 0 457.570 5.543 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1OC 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/nfs/dbraw/zinc/16/66/53/194166653.db2.gz JTHTXQIFUBQWMO-UHFFFAOYSA-N 0 0 471.528 5.464 50 30 JKEARN CCCOc1cc(Br)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OCC ZINC000002859676 194166659 /nfs/dbraw/zinc/16/66/59/194166659.db2.gz JXKBHUMRMFDTJG-JOCHJYFZSA-N 0 0 489.435 5.156 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Cl ZINC000002923123 194170400 /nfs/dbraw/zinc/17/04/00/194170400.db2.gz VYTSWELJAGMVQE-KBMIEXCESA-N 0 0 482.045 5.998 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000002925265 194171109 /nfs/dbraw/zinc/17/11/09/194171109.db2.gz YOTDXZXFQJXATM-DWXRJYCRSA-N 0 0 496.003 5.672 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000002925269 194171247 /nfs/dbraw/zinc/17/12/47/194171247.db2.gz YOTDXZXFQJXATM-WXTAPIANSA-N 0 0 496.003 5.672 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002925341 194171268 /nfs/dbraw/zinc/17/12/68/194171268.db2.gz DBXTTYNSLREUHE-KOSHJBKYSA-N 0 0 486.395 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OC ZINC000002925660 194171499 /nfs/dbraw/zinc/17/14/99/194171499.db2.gz BLSJWNQRDLCLDX-FNZWTVRRSA-N 0 0 477.626 5.353 50 30 JKEARN N#Cc1c(NC(=O)CO/N=C/c2ccccc2Cl)oc(-c2ccccc2)c1-c1ccccc1 ZINC000002955797 194179431 /nfs/dbraw/zinc/17/94/31/194179431.db2.gz QUVYVLCROGWAAM-MUFRIFMGSA-N 0 0 455.901 6.128 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)SC1=S ZINC000002958186 194180460 /nfs/dbraw/zinc/18/04/60/194180460.db2.gz ILUQMANGCIWCIY-XDHOZWIPSA-N 0 0 476.417 5.424 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 ZINC000002959445 194181031 /nfs/dbraw/zinc/18/10/31/194181031.db2.gz KIRKTPYYYUYSAF-UHFFFAOYSA-N 0 0 473.790 6.522 50 30 JKEARN CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000002960057 194181388 /nfs/dbraw/zinc/18/13/88/194181388.db2.gz 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CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc(Br)c1OCc1ccccc1 ZINC000003002133 194199294 /nfs/dbraw/zinc/19/92/94/194199294.db2.gz KCUWKRRUMUMHBG-BOPFTXTBSA-N 0 0 478.433 6.150 50 30 JKEARN Cc1cc(-n2c3nc(SCC#N)n(-c4ccc(F)cc4)c(=O)c3sc2=S)ccc1Cl ZINC000003026655 194211474 /nfs/dbraw/zinc/21/14/74/194211474.db2.gz QOPLXNFNZDYEIT-UHFFFAOYSA-N 0 0 474.995 5.684 50 30 JKEARN CCOc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccc(CC)cc3)c2=O)cc1 ZINC000003026748 194211695 /nfs/dbraw/zinc/21/16/95/194211695.db2.gz HKNRGYIANBGGTD-UHFFFAOYSA-N 0 0 480.640 5.544 50 30 JKEARN N#Cc1c(N[C@@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000003027520 194211923 /nfs/dbraw/zinc/21/19/23/194211923.db2.gz JLZYJLUFEZDCHL-QGZVFWFLSA-N 0 0 463.217 5.690 50 30 JKEARN Cc1ccccc1-n1c2nc(SCc3ccccc3C#N)n(-c3ccccc3)c(=O)c2sc1=S ZINC000003043127 194215693 /nfs/dbraw/zinc/21/56/93/194215693.db2.gz MPKYYAOEUQGCFA-UHFFFAOYSA-N 0 0 498.658 6.440 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(Cl)c3)C2=O)cc1Cl ZINC000003041675 194215714 /nfs/dbraw/zinc/21/57/14/194215714.db2.gz LDGLOTCIZHWDDE-MEFGMAGPSA-N 0 0 469.397 5.539 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)c(Cl)c2)c1Sc1ccc(Cl)cc1 ZINC000003052444 194219782 /nfs/dbraw/zinc/21/97/82/194219782.db2.gz QCPIOWVJWNOCSR-JQAMDZJQSA-N 0 0 494.753 7.101 50 30 JKEARN C=CCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCC=C)c(OC)c3)cc2)cc1OC ZINC000003082148 194224347 /nfs/dbraw/zinc/22/43/47/194224347.db2.gz YVHIHUJNXXGEMH-CZYCKNNWSA-N 0 0 456.542 6.335 50 30 JKEARN N#Cc1c(SCc2cccc(Br)c2)nc(-c2cccs2)cc1-c1ccc(Cl)cc1 ZINC000003088182 194224498 /nfs/dbraw/zinc/22/44/98/194224498.db2.gz VDGREATWQGPMRJ-UHFFFAOYSA-N 0 0 497.870 8.057 50 30 JKEARN Cc1ccc(/N=C/c2c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc3ccccc32)c(C)c1 ZINC000003089400 194224831 /nfs/dbraw/zinc/22/48/31/194224831.db2.gz TZAOLGGDMHOHKA-WGOQTCKBSA-N 0 0 460.511 5.883 50 30 JKEARN Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1 ZINC000003094799 194225073 /nfs/dbraw/zinc/22/50/73/194225073.db2.gz DFGDESXPKDTOQQ-DHRITJCHSA-N 0 0 476.583 6.303 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)Nc1ccccc1 ZINC000003094795 194225105 /nfs/dbraw/zinc/22/51/05/194225105.db2.gz RGYFIJTUBKCDAF-BRJLIKDPSA-N 0 0 472.422 7.085 50 30 JKEARN CC(C)(C)c1ccc(CSc2nc3ccc(/N=C/c4cc(Cl)ccc4O)cc3s2)cc1 ZINC000003094835 194225119 /nfs/dbraw/zinc/22/51/19/194225119.db2.gz HPQZDVOHNIEBEZ-MZJWZYIUSA-N 0 0 467.059 7.996 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000003094426 194225199 /nfs/dbraw/zinc/22/51/99/194225199.db2.gz IAOGZPLCFXJUPB-MHZLTWQESA-N 0 0 489.612 5.830 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003100779 194225643 /nfs/dbraw/zinc/22/56/43/194225643.db2.gz DTHYISLWHFINLH-QFIPXVFZSA-N 0 0 462.417 6.473 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000003098413 194225718 /nfs/dbraw/zinc/22/57/18/194225718.db2.gz PAUPYWQSUWVJCI-JOCHJYFZSA-N 0 0 457.954 5.159 50 30 JKEARN N#Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1Sc1cccc(C(F)(F)F)c1 ZINC000003104540 194226090 /nfs/dbraw/zinc/22/60/90/194226090.db2.gz QAHGLYYTVMIOKE-UHFFFAOYSA-N 0 0 467.299 7.287 50 30 JKEARN FC(F)(F)c1ccnc(Oc2ccc(/C=N/NC(=S)Nc3cc(Cl)ccc3Cl)cc2)n1 ZINC000003045573 194216566 /nfs/dbraw/zinc/21/65/66/194216566.db2.gz CDWHWXCEFOVPNI-NSKAYECMSA-N 0 0 486.306 5.915 50 30 JKEARN Cc1onc(-c2c(Cl)cccc2Cl)c1CO/N=C(\C#N)c1c(Cl)cccc1Cl ZINC000003046093 194216864 /nfs/dbraw/zinc/21/68/64/194216864.db2.gz CEYYHTCEQRVERQ-PCLIKHOPSA-N 0 0 455.128 6.708 50 30 JKEARN Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(C#N)cc2)c1Sc1cccc(C(F)(F)F)c1 ZINC000003049154 194218446 /nfs/dbraw/zinc/21/84/46/194218446.db2.gz XWWLTNPHKUKFAF-UHFFFAOYSA-N 0 0 493.510 6.486 50 30 JKEARN N#CC(c1nc2ccccc2nc1Oc1cccc2ccccc21)S(=O)(=O)c1ccccc1 ZINC000003146880 194232335 /nfs/dbraw/zinc/23/23/35/194232335.db2.gz YTQZTASPTBBQKB-XMMPIXPASA-N 0 0 451.507 5.614 50 30 JKEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(N2CCCCC2)cc1 ZINC000003176716 194234588 /nfs/dbraw/zinc/23/45/88/194234588.db2.gz NHDBSYHSQTUMLZ-UHFFFAOYSA-N 0 0 450.995 5.170 50 30 JKEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1c1ccc(N2CCCCC2)cc1 ZINC000003177751 194234990 /nfs/dbraw/zinc/23/49/90/194234990.db2.gz CHIZDKUSQHCOEO-UHFFFAOYSA-N 0 0 495.446 5.280 50 30 JKEARN COC(=O)c1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Cl)c(Cl)c5)nc4c3)o2)cc1 ZINC000003113782 194227193 /nfs/dbraw/zinc/22/71/93/194227193.db2.gz NDNISTSHCCMSNK-IPPBACCNSA-N 0 0 491.330 7.599 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1O ZINC000003113753 194227201 /nfs/dbraw/zinc/22/72/01/194227201.db2.gz YYNJOPPDHFKCNE-KIBLKLHPSA-N 0 0 492.156 7.029 50 30 JKEARN Clc1ccc(Cl)c(-c2nc3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3o2)c1 ZINC000003114047 194227212 /nfs/dbraw/zinc/22/72/12/194227212.db2.gz XRDUTULSFBBUTP-YCPBAFNGSA-N 0 0 490.140 7.043 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 ZINC000003113947 194227266 /nfs/dbraw/zinc/22/72/66/194227266.db2.gz ILQNWJDXGKFAKU-KIBLKLHPSA-N 0 0 459.702 6.814 50 30 JKEARN Clc1cccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)c1Cl ZINC000003113174 194227280 /nfs/dbraw/zinc/22/72/80/194227280.db2.gz PSQJBXMBJZLSNM-BHGWPJFGSA-N 0 0 493.131 7.157 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)ccc1Br ZINC000003114628 194227450 /nfs/dbraw/zinc/22/74/50/194227450.db2.gz MYXUBLCVTIASPS-FOKLQQMPSA-N 0 0 456.683 6.570 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)ccc1Br ZINC000003115335 194227506 /nfs/dbraw/zinc/22/75/06/194227506.db2.gz LJHBMAJHKQULPT-YSURURNPSA-N 0 0 491.128 7.223 50 30 JKEARN O=C(Oc1ccc(/C=N/c2cccc(C(=O)c3ccc(F)cc3)c2)cc1)c1cccc2ccccc21 ZINC000003116449 194227740 /nfs/dbraw/zinc/22/77/40/194227740.db2.gz IWLKXJYRVYOIDX-FMFFXOCNSA-N 0 0 473.503 7.180 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003220457 194242132 /nfs/dbraw/zinc/24/21/32/194242132.db2.gz CXQQHPYGYIVKTN-ZDUSSCGKSA-N 0 0 474.051 5.461 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000003220458 194242258 /nfs/dbraw/zinc/24/22/58/194242258.db2.gz CXQQHPYGYIVKTN-CYBMUJFWSA-N 0 0 474.051 5.461 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1 ZINC000003226675 194244438 /nfs/dbraw/zinc/24/44/38/194244438.db2.gz UKOOOMQNEKKUKM-UHFFFAOYSA-N 0 0 467.344 5.267 50 30 JKEARN CCc1ccc(-n2c(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nnc2-c2ccncc2)cc1 ZINC000003222450 194243019 /nfs/dbraw/zinc/24/30/19/194243019.db2.gz JPVIJYMIYXBMOR-NLRVBDNBSA-N 0 0 495.652 5.864 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(-c3noc(-c4ccc(OC(F)F)cc4)n3)cc2)cc1 ZINC000003208367 194239392 /nfs/dbraw/zinc/23/93/92/194239392.db2.gz JNHZYRRKXMPUEN-UHFFFAOYSA-N 0 0 476.567 8.575 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCc2ccc(Cl)cc2)c1 ZINC000003253909 194252665 /nfs/dbraw/zinc/25/26/65/194252665.db2.gz DGPNAYASRCQGOF-UHFFFAOYSA-N 0 0 476.381 5.732 50 30 JKEARN C=CCn1c(=O)c2c(-c3cccs3)csc2nc1SCC(=O)Nc1ccc2ccccc2c1 ZINC000003277085 194260443 /nfs/dbraw/zinc/26/04/43/194260443.db2.gz LIIPRCANHLDUCR-UHFFFAOYSA-N 0 0 489.647 6.257 50 30 JKEARN N#Cc1ccc(-c2ccc(OC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000003279675 194261403 /nfs/dbraw/zinc/26/14/03/194261403.db2.gz YUINQFYTEBAOSM-MHZLTWQESA-N 0 0 472.500 5.038 50 30 JKEARN N#CCCN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc21)c1ccccc1 ZINC000003283776 194263292 /nfs/dbraw/zinc/26/32/92/194263292.db2.gz XUAKAXSJCOQFRN-UHFFFAOYSA-N 0 0 475.957 5.720 50 30 JKEARN COc1cc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000003283911 194263499 /nfs/dbraw/zinc/26/34/99/194263499.db2.gz WFIPUIWNAWZFPU-UHFFFAOYSA-N 0 0 478.932 5.031 50 30 JKEARN N#CCCN(C(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc21)c1ccccc1 ZINC000003287201 194265440 /nfs/dbraw/zinc/26/54/40/194265440.db2.gz OVWLUDTZZUHYFO-UHFFFAOYSA-N 0 0 456.343 6.225 50 30 JKEARN Cc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)s2)cc1C ZINC000003299856 194271981 /nfs/dbraw/zinc/27/19/81/194271981.db2.gz BLQFJOFGEQQFBU-LBPRGKRZSA-N 0 0 469.661 5.687 50 30 JKEARN N#Cc1c(NC(=O)COc2ccc(Br)cc2)oc(-c2ccco2)c1-c1ccco1 ZINC000003305643 194274632 /nfs/dbraw/zinc/27/46/32/194274632.db2.gz ASIPAZQGLKFGSF-UHFFFAOYSA-N 0 0 453.248 5.451 50 30 JKEARN CC(C)C[C@@H](C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N)N1C(=O)c2ccccc2C1=O ZINC000003305943 194274879 /nfs/dbraw/zinc/27/48/79/194274879.db2.gz XDQWTQAZISXETO-IBGZPJMESA-N 0 0 483.480 5.321 50 30 aggregator JKEARN C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4sc5c(c4C#N)CCCCC5)c23)C1 ZINC000003291547 194267415 /nfs/dbraw/zinc/26/74/15/194267415.db2.gz JYUYRQQODAQLJE-ZDUSSCGKSA-N 0 0 468.673 5.749 50 30 JKEARN C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4sc5c(c4C#N)CCCCC5)c23)C1 ZINC000003291549 194267443 /nfs/dbraw/zinc/26/74/43/194267443.db2.gz JYUYRQQODAQLJE-CYBMUJFWSA-N 0 0 468.673 5.749 50 30 JKEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1ccc(-c3nc4ccccc4s3)s1)CCCCC2 ZINC000003292533 194268139 /nfs/dbraw/zinc/26/81/39/194268139.db2.gz ASEZKPHJTMDTFR-UHFFFAOYSA-N 0 0 493.635 6.022 50 30 JKEARN N#Cc1ccc(-c2ccc(OC(=O)c3oc4ccccc4c3CSCc3ccccc3)cc2)cc1 ZINC000003314243 194277818 /nfs/dbraw/zinc/27/78/18/194277818.db2.gz GUXCWQOVPADOQO-UHFFFAOYSA-N 0 0 475.569 7.624 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1ncnc3scc(-c4ccccc4)c31)CCCCC2 ZINC000003293682 194268568 /nfs/dbraw/zinc/26/85/68/194268568.db2.gz NTSQWQCEVRKDSP-UHFFFAOYSA-N 0 0 476.652 6.291 50 30 JKEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C ZINC000003324788 194282390 /nfs/dbraw/zinc/28/23/90/194282390.db2.gz RZCQBYHEWGAITG-KSSFIOAISA-N 0 0 482.635 5.076 50 30 JKEARN N#Cc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3 ZINC000003333607 194286551 /nfs/dbraw/zinc/28/65/51/194286551.db2.gz GMERBRCVMCIPGB-UHFFFAOYSA-N 0 0 486.622 5.319 50 30 JKEARN N#Cc1c(NC(=O)CSc2nnnn2-c2ccccc2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003356411 194298397 /nfs/dbraw/zinc/29/83/97/194298397.db2.gz NHQGIUUDTOIDNY-UHFFFAOYSA-N 0 0 478.537 5.192 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003357984 194298727 /nfs/dbraw/zinc/29/87/27/194298727.db2.gz RXGSIPOUVUTYKY-UHFFFAOYSA-N 0 0 467.437 5.189 50 30 JKEARN Cc1ccccc1N1C(=O)c2ccccc2C(Cc2ccccc2C#N)(Cc2ccccc2C#N)C1=O ZINC000003360439 194300255 /nfs/dbraw/zinc/30/02/55/194300255.db2.gz SAJWIHHMMYEUSL-UHFFFAOYSA-N 0 0 481.555 5.649 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)nnc1-c1ccccc1 ZINC000003361366 194300725 /nfs/dbraw/zinc/30/07/25/194300725.db2.gz OICFHBKFUCMTIS-UHFFFAOYSA-N 0 0 494.567 6.115 50 30 JKEARN CC(C)N(C(=O)CC(C#N)(CC(=O)N(C(C)C)C(C)C)c1nc2ccccc2s1)C(C)C ZINC000003362186 194301187 /nfs/dbraw/zinc/30/11/87/194301187.db2.gz UUBJXPHDGOIMMS-UHFFFAOYSA-N 0 0 456.656 5.129 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1)c1ccccc21 ZINC000003368509 194304678 /nfs/dbraw/zinc/30/46/78/194304678.db2.gz ANLONKAVIVMVBJ-UHFFFAOYSA-N 0 0 493.625 7.131 50 30 JKEARN CC[C@@H](C)c1ccc(-n2c(N)c3c(N)nc(N4CCCCC4)c(C#N)c3c(C#N)c2=S)cc1 ZINC000003369654 194304770 /nfs/dbraw/zinc/30/47/70/194304770.db2.gz IBPBEJZMJYIFLZ-OAHLLOKOSA-N 0 0 457.607 5.167 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccs3)n1-c1ccccc1)CCCC2 ZINC000003419561 194318211 /nfs/dbraw/zinc/31/82/11/194318211.db2.gz KLTRDDFAZZZXPQ-UHFFFAOYSA-N 0 0 477.640 5.539 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)c(C)cc2C)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000003425225 194319831 /nfs/dbraw/zinc/31/98/31/194319831.db2.gz PMDZCYGOXLQCRN-OAQYLSRUSA-N 0 0 493.742 7.244 50 30 JKEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)N(CCC#N)c1ccccc1 ZINC000003445350 194326856 /nfs/dbraw/zinc/32/68/56/194326856.db2.gz UIIFGYDWZBIVNO-GOSISDBHSA-N 0 0 489.000 5.467 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2scc(C3CC3)c2c1=O ZINC000003447251 194327545 /nfs/dbraw/zinc/32/75/45/194327545.db2.gz RVWWWXNTXCTVAG-UHFFFAOYSA-N 0 0 481.430 5.262 50 30 JKEARN Cc1sc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n(C3CCCC3)c(=O)c2c1C ZINC000003447675 194327759 /nfs/dbraw/zinc/32/77/59/194327759.db2.gz ABSHAINEHUHVBO-UHFFFAOYSA-N 0 0 484.672 5.343 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000003450862 194328988 /nfs/dbraw/zinc/32/89/88/194328988.db2.gz HTSFMHJWLWJAEB-UHFFFAOYSA-N 0 0 458.543 5.911 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3Cl)n1C1CCCC1)CCCC2 ZINC000003451998 194329316 /nfs/dbraw/zinc/32/93/16/194329316.db2.gz QNJCCIWBIBTBMH-UHFFFAOYSA-N 0 0 498.077 6.256 50 30 JKEARN CCCCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003633819 194344843 /nfs/dbraw/zinc/34/48/43/194344843.db2.gz YSNKXBYSHVWDSS-WJOKGBTCSA-N 0 0 497.635 7.644 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccccc1Br)Nc1ccc3ncccc3c12 ZINC000003633714 194344878 /nfs/dbraw/zinc/34/48/78/194344878.db2.gz DXPLTHZZATUHFQ-WRHNGFHOSA-N 0 0 481.393 7.064 50 30 JKEARN CCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003633801 194344951 /nfs/dbraw/zinc/34/49/51/194344951.db2.gz MCERJVPQFVLJRP-NDEPHWFRSA-N 0 0 455.554 6.473 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)sc2C1 ZINC000003621110 194341978 /nfs/dbraw/zinc/34/19/78/194341978.db2.gz DKDUGIGDDYEKFP-AWEZNQCLSA-N 0 0 486.018 5.451 50 30 JKEARN CCCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003633821 194345174 /nfs/dbraw/zinc/34/51/74/194345174.db2.gz SWUBBMOFRMAOSP-PMERELPUSA-N 0 0 483.608 7.254 50 30 JKEARN Brc1ccc(/C=N/c2cccc3c(/N=C/c4ccc(Br)cc4)cccc23)cc1 ZINC000003659543 194354821 /nfs/dbraw/zinc/35/48/21/194354821.db2.gz UCMXVHYSZMAAQW-DPCVLPDWSA-N 0 0 492.214 7.866 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1)NCc1ccccc1 ZINC000003663599 194356096 /nfs/dbraw/zinc/35/60/96/194356096.db2.gz IDYORZLRFAYVCY-DHRITJCHSA-N 0 0 496.455 6.218 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C#N)CCCC3)c1OCc1ccc(Cl)cc1Cl ZINC000003664052 194356119 /nfs/dbraw/zinc/35/61/19/194356119.db2.gz YJIKANAEEZREMN-XODNFHPESA-N 0 0 471.409 7.144 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000003656484 194353407 /nfs/dbraw/zinc/35/34/07/194353407.db2.gz DDIKEZSUMFQMDG-SANMLTNESA-N 0 0 485.511 5.293 50 30 JKEARN N#Cc1ccc(Oc2ccc(-c3nc4cc(C#N)c(C#N)cc4nc3-c3ccccc3)cc2)cc1C#N ZINC000003672075 194358818 /nfs/dbraw/zinc/35/88/18/194358818.db2.gz UDFWTBDEWALZQJ-UHFFFAOYSA-N 0 0 474.483 6.243 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000003771698 194361163 /nfs/dbraw/zinc/36/11/63/194361163.db2.gz WATKWQKKNJBVOB-HXUWFJFHSA-N 0 0 485.653 5.974 50 30 biogenic JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)c1 ZINC000004004044 194368880 /nfs/dbraw/zinc/36/88/80/194368880.db2.gz CWPDRQQHHPZCPX-RKOGDMNLSA-N 0 0 485.496 5.312 50 30 JKEARN CCCCCCCC(=O)Oc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000003666363 194356863 /nfs/dbraw/zinc/35/68/63/194356863.db2.gz QDIGAFPYTPRXCW-RAWLKHAVSA-N 0 0 493.603 6.349 50 30 JKEARN N#Cc1ccccc1COc1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1 ZINC000003666501 194356982 /nfs/dbraw/zinc/35/69/82/194356982.db2.gz QZLISZWGSOUTQM-CIAFOILYSA-N 0 0 480.376 6.336 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1cccs1 ZINC000004171941 194382416 /nfs/dbraw/zinc/38/24/16/194382416.db2.gz LAOJAVFARSXSCB-UZTOHYMASA-N 0 0 466.562 6.556 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004046138 194372080 /nfs/dbraw/zinc/37/20/80/194372080.db2.gz NPVXUABZYOKCHH-UHFFFAOYSA-N 0 0 466.522 5.926 50 30 JKEARN CN1CCN(c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1 ZINC000004044900 194372169 /nfs/dbraw/zinc/37/21/69/194372169.db2.gz OZPHOUWOQGNFCA-LJAQVGFWSA-N 0 0 496.611 5.809 50 30 JKEARN C[C@@H]1CCCN(c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])C1 ZINC000004046001 194372217 /nfs/dbraw/zinc/37/22/17/194372217.db2.gz HFBQJIQSAIEYNW-HZAQMHFWSA-N 0 0 495.623 7.294 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc(Br)c1)Nc1ccccc1N2 ZINC000004047845 194372387 /nfs/dbraw/zinc/37/23/87/194372387.db2.gz CEXCHUIKPRGQCX-SSOJOUAXSA-N 0 0 479.805 7.082 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000004048066 194372662 /nfs/dbraw/zinc/37/26/62/194372662.db2.gz XERYSQRSGASDII-AKJBCIBTSA-N 0 0 465.380 6.982 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Oc3ccccc3)c2)cc1 ZINC000004062201 194373768 /nfs/dbraw/zinc/37/37/68/194373768.db2.gz DMUDWIOTLUACFS-UDNBHOFDSA-N 0 0 488.587 7.467 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004061329 194373826 /nfs/dbraw/zinc/37/38/26/194373826.db2.gz IISXYKGMCCHLJH-VWLOTQADSA-N 0 0 467.606 5.574 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Oc3ccccc3)c2)cc1 ZINC000004062205 194373838 /nfs/dbraw/zinc/37/38/38/194373838.db2.gz DMUDWIOTLUACFS-JPQMRUPTSA-N 0 0 488.587 7.467 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Oc3ccccc3)c2)cc1 ZINC000004062203 194373843 /nfs/dbraw/zinc/37/38/43/194373843.db2.gz DMUDWIOTLUACFS-JIYROHSKSA-N 0 0 488.587 7.467 50 30 JKEARN CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(C)cc1 ZINC000004063591 194373940 /nfs/dbraw/zinc/37/39/40/194373940.db2.gz GNQBKEWYPGFETN-SSEVLGFUSA-N 0 0 497.649 6.477 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000004064374 194373959 /nfs/dbraw/zinc/37/39/59/194373959.db2.gz NTWXEIZCCDYBPK-SANMLTNESA-N 0 0 461.558 5.195 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000004065031 194373963 /nfs/dbraw/zinc/37/39/63/194373963.db2.gz UKRKJPBKQJBGPZ-IDISGSTGSA-N 0 0 475.585 5.407 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000004065038 194373985 /nfs/dbraw/zinc/37/39/85/194373985.db2.gz XZTUWZDWXFFOKB-DWACAAAGSA-N 0 0 489.612 5.797 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000004064058 194373998 /nfs/dbraw/zinc/37/39/98/194373998.db2.gz GMCNUWBIVULFRT-RUZDIDTESA-N 0 0 453.579 5.328 50 30 JKEARN CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004065137 194374022 /nfs/dbraw/zinc/37/40/22/194374022.db2.gz MKAKNNQSPBLZHN-ACSYHNTCSA-N 0 0 473.016 7.498 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000004064378 194374040 /nfs/dbraw/zinc/37/40/40/194374040.db2.gz VSNYRUACCDHCIS-KCWXNJEJSA-N 0 0 454.570 6.464 50 30 JKEARN CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004065155 194374052 /nfs/dbraw/zinc/37/40/52/194374052.db2.gz ORNLUXKJFDLMNT-HMILPKGGSA-N 0 0 458.989 7.107 50 30 biogenic,in-vitro JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC ZINC000004064932 194374059 /nfs/dbraw/zinc/37/40/59/194374059.db2.gz CNPWALFYVSZFHD-JRPXNJEYSA-N 0 0 484.596 6.472 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC ZINC000004064946 194374093 /nfs/dbraw/zinc/37/40/93/194374093.db2.gz CNPWALFYVSZFHD-DFXYEROKSA-N 0 0 484.596 6.472 50 30 JKEARN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4cccc(Cl)c4)NC3=O)c2C)cc1 ZINC000004064206 194374098 /nfs/dbraw/zinc/37/40/98/194374098.db2.gz AWWZTFSGIILEOV-LPYMAVHISA-N 0 0 479.989 5.816 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(C3CCCCC3)C1=O)S2 ZINC000004065425 194374208 /nfs/dbraw/zinc/37/42/08/194374208.db2.gz BFNFGNBFFSXKMK-SLJQUXCSSA-N 0 0 465.644 6.310 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(Cl)c1Cl)Nc1ccccc1N2 ZINC000004065564 194374211 /nfs/dbraw/zinc/37/42/11/194374211.db2.gz KBIXISSHRPKECD-MQNRADLISA-N 0 0 469.799 7.626 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C1=O)S2 ZINC000004065427 194374265 /nfs/dbraw/zinc/37/42/65/194374265.db2.gz RPGWWGZQWQOXJV-SLJQUXCSSA-N 0 0 465.644 6.310 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccc1C(F)(F)F)Nc1ccccc1N2 ZINC000004065612 194374310 /nfs/dbraw/zinc/37/43/10/194374310.db2.gz ZJXKQRGEILBXMA-IVCQMTBJSA-N 0 0 468.906 7.338 50 30 JKEARN CCn1c2ccccc2c2cc([C@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)ccc21 ZINC000004081182 194375705 /nfs/dbraw/zinc/37/57/05/194375705.db2.gz WJDBTOWBMQOPBL-SSEXGKCCSA-N 0 0 463.625 7.653 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2c(Cl)cccc2Cl)cc1 ZINC000004080501 194375747 /nfs/dbraw/zinc/37/57/47/194375747.db2.gz XHVLEHMTUKFUMG-DXPJPUQTSA-N 0 0 465.380 6.982 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)CC(C)(C)C4)ccc21 ZINC000004081198 194375751 /nfs/dbraw/zinc/37/57/51/194375751.db2.gz WJDBTOWBMQOPBL-PMERELPUSA-N 0 0 463.625 7.653 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(Cl)cc3c2=O)cc1 ZINC000004080654 194375765 /nfs/dbraw/zinc/37/57/65/194375765.db2.gz DWLJVBSLOHQBOS-UULLZXFKSA-N 0 0 498.966 6.435 50 30 biogenic JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000004081701 194375786 /nfs/dbraw/zinc/37/57/86/194375786.db2.gz PVGITMOHCCLYPS-IIMAJNMQSA-N 0 0 484.596 6.472 50 30 JKEARN CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000004081693 194375795 /nfs/dbraw/zinc/37/57/95/194375795.db2.gz PVGITMOHCCLYPS-URAOTHONSA-N 0 0 484.596 6.472 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1 ZINC000004080666 194375806 /nfs/dbraw/zinc/37/58/06/194375806.db2.gz DWLJVBSLOHQBOS-YMGMXPECSA-N 0 0 498.966 6.435 50 30 biogenic JKEARN CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 ZINC000004080322 194375811 /nfs/dbraw/zinc/37/58/11/194375811.db2.gz CCNZIOUKGHPZEF-JRPXNJEYSA-N 0 0 468.597 6.854 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000004081656 194375837 /nfs/dbraw/zinc/37/58/37/194375837.db2.gz YNHRTDLBKINQBA-DNOBIOAJSA-N 0 0 471.513 5.592 50 30 JKEARN O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc(-c3ccccc3)cc1)Nc1ccccc1N2 ZINC000004082284 194375954 /nfs/dbraw/zinc/37/59/54/194375954.db2.gz XMTWKOCZPKKSJD-QNLPTKCRSA-N 0 0 486.571 7.062 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)Nc1ccccc1N2 ZINC000004082184 194376010 /nfs/dbraw/zinc/37/60/10/194376010.db2.gz LOINZOKSWCQRLX-UKJJDJLKSA-N 0 0 472.588 7.245 50 30 JKEARN CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 ZINC000004082801 194376020 /nfs/dbraw/zinc/37/60/20/194376020.db2.gz XBFJCGNIGDUVKW-JCOAXYOVSA-N 0 0 498.623 6.862 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC ZINC000004083650 194376330 /nfs/dbraw/zinc/37/63/30/194376330.db2.gz HYNFUZRDUBKOIQ-CRYYWNKWSA-N 0 0 495.406 6.990 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(c3ccc(O)cc3)C1=O)S2 ZINC000004109289 194378647 /nfs/dbraw/zinc/37/86/47/194378647.db2.gz UZGQIKAOJOUSFK-OMXCWINVSA-N 0 0 489.622 6.009 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CCCC3)c(OC)c1 ZINC000004109219 194378709 /nfs/dbraw/zinc/37/87/09/194378709.db2.gz BVQDKWHUPIWBIU-JVWAILMASA-N 0 0 463.603 5.713 50 30 JKEARN COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccc(O)cc2)cc1 ZINC000004109282 194378715 /nfs/dbraw/zinc/37/87/15/194378715.db2.gz XAQXWJNUHVGGMI-SLJQUXCSSA-N 0 0 491.594 5.588 50 30 JKEARN COc1cc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC ZINC000004110522 194379300 /nfs/dbraw/zinc/37/93/00/194379300.db2.gz WNRPXUVZAKVTPL-CBZJRKILSA-N 0 0 488.540 5.226 50 30 JKEARN COc1cc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ccccc3N2C(C)=O)cc(OC)c1OC ZINC000004110521 194379405 /nfs/dbraw/zinc/37/94/05/194379405.db2.gz WNRPXUVZAKVTPL-CRYYWNKWSA-N 0 0 488.540 5.226 50 30 JKEARN COc1ccc(-n2c(SCc3cccc(C#N)c3)nnc2-c2cc(OC)cc(OC)c2)cc1 ZINC000004184652 194383512 /nfs/dbraw/zinc/38/35/12/194383512.db2.gz OGIIYPZRWVULKY-UHFFFAOYSA-N 0 0 458.543 5.124 50 30 JKEARN N#Cc1c(NC(=O)CCCCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2 ZINC000004195895 194383838 /nfs/dbraw/zinc/38/38/38/194383838.db2.gz MGNLNWOYSVYUKC-UHFFFAOYSA-N 0 0 466.632 5.448 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccs2)cc(OC)c1OC ZINC000004199749 194383989 /nfs/dbraw/zinc/38/39/89/194383989.db2.gz DIESHLONXGYQBO-MQNRADLISA-N 0 0 462.571 5.753 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000004199731 194384058 /nfs/dbraw/zinc/38/40/58/194384058.db2.gz LHWOTOQRFIGKNX-CRYYWNKWSA-N 0 0 469.497 5.611 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccs2)cc(OC)c1OC ZINC000004199751 194384341 /nfs/dbraw/zinc/38/43/41/194384341.db2.gz DIESHLONXGYQBO-ODCWNRFASA-N 0 0 462.571 5.753 50 30 JKEARN C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000004215044 194385214 /nfs/dbraw/zinc/38/52/14/194385214.db2.gz AHMMSNQYOPMLSX-CNQKSJKFSA-N 0 0 452.679 7.513 50 30 in-man JKEARN CCOC(=O)/C(=N\c1ccc(-c2ccc(/N=C(\C(=O)OCC)C(F)(F)F)cc2)cc1)C(F)(F)F ZINC000004470617 194390582 /nfs/dbraw/zinc/39/05/82/194390582.db2.gz XGGPBDUHXRYYDM-YAGSLNJISA-N 0 0 488.384 5.749 50 30 JKEARN O=C(/C=C\c1cccc(Br)c1)c1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1 ZINC000004552150 194391835 /nfs/dbraw/zinc/39/18/35/194391835.db2.gz MEIMHYBGAMDDQW-XFXZXTDPSA-N 0 0 475.298 5.762 50 30 JKEARN CC(C)(C)C1C/C(=C\c2ccc(Cl)cc2Cl)C(=O)/C(=C/c2ccc(Cl)cc2Cl)C1 ZINC000004547730 194392010 /nfs/dbraw/zinc/39/20/10/194392010.db2.gz SSGNGLHFJVMZRT-GONBZBRSSA-N 0 0 468.251 8.792 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000004635355 194392836 /nfs/dbraw/zinc/39/28/36/194392836.db2.gz PUDHDSNHHGNAGN-QFIPXVFZSA-N 0 0 491.365 6.514 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000004635181 194392854 /nfs/dbraw/zinc/39/28/54/194392854.db2.gz SEBVUGLINKZHKD-HHHXNRCGSA-N 0 0 499.010 6.766 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004636560 194392881 /nfs/dbraw/zinc/39/28/81/194392881.db2.gz UPIGWPLMOHWLPT-XMMPIXPASA-N 0 0 450.529 5.770 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005928486 194408912 /nfs/dbraw/zinc/40/89/12/194408912.db2.gz RWOHTRLFXRDBOE-JOCHJYFZSA-N 0 0 481.687 6.060 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)CCC2 ZINC000005928501 194408962 /nfs/dbraw/zinc/40/89/62/194408962.db2.gz SYSWQISJUDEFCR-JOCHJYFZSA-N 0 0 470.635 6.168 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccc(Cl)cc1Cl ZINC000006077223 194411749 /nfs/dbraw/zinc/41/17/49/194411749.db2.gz WIHVVAMTJDUVLE-AREMUKBSSA-N 0 0 491.418 7.446 50 30 JKEARN COc1ccc([N+](=O)[O-])cc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 ZINC000006077199 194411782 /nfs/dbraw/zinc/41/17/82/194411782.db2.gz RKRWNVPAMMJTGW-GDLZYMKVSA-N 0 0 494.547 7.326 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(C)c3)n2)cc1 ZINC000006090100 194412336 /nfs/dbraw/zinc/41/23/36/194412336.db2.gz NKHXVGWNQPPURA-UHFFFAOYSA-N 0 0 479.605 6.725 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006196392 194420251 /nfs/dbraw/zinc/42/02/51/194420251.db2.gz DJPNSPMONXRETO-VWLOTQADSA-N 0 0 460.574 5.337 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2C)cc1OC ZINC000006444590 194426922 /nfs/dbraw/zinc/42/69/22/194426922.db2.gz JMUZRNSKQDNQKI-NFQMXDRXSA-N 0 0 475.585 5.325 50 30 JKEARN COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N ZINC000006245882 194422437 /nfs/dbraw/zinc/42/24/37/194422437.db2.gz ZSNMHBLMECFZPE-UHFFFAOYSA-N 0 0 483.568 6.474 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 ZINC000006472033 194428226 /nfs/dbraw/zinc/42/82/26/194428226.db2.gz ORNZAWZWTUGHFL-PQHDRGKASA-N 0 0 483.634 5.635 50 30 JKEARN CC[C@H](C)c1ccc(OCCOc2ccc(/C=N/NC(=S)NCc3ccccc3)cc2OC)cc1 ZINC000006821444 194434991 /nfs/dbraw/zinc/43/49/91/194434991.db2.gz JEYMXTFWUUCZBZ-CQGIGXBHSA-N 0 0 491.657 5.665 50 30 JKEARN COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)ccc1OCc1ccccc1 ZINC000006906964 194436165 /nfs/dbraw/zinc/43/61/65/194436165.db2.gz DDYADIOKOJFAND-KEIPNQJHSA-N 0 0 484.555 7.823 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000008214678 194437285 /nfs/dbraw/zinc/43/72/85/194437285.db2.gz CWCFMHSWXZMDBD-UHFFFAOYSA-N 0 0 469.714 7.684 50 30 JKEARN CCCCCCCCCCCCCCCCCCNc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008383670 194438007 /nfs/dbraw/zinc/43/80/07/194438007.db2.gz RXBZEYHTOXGBMM-ULIFNZDWSA-N 0 0 494.724 10.684 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NC(C)c3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000008384954 194438720 /nfs/dbraw/zinc/43/87/20/194438720.db2.gz GRFZKFYLHXCMSR-NTFVMDSBSA-N 0 0 477.370 5.016 50 30 JKEARN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2c2ccc(/C=N/c3ccccc3C)cc2)cc1 ZINC000008399470 194441574 /nfs/dbraw/zinc/44/15/74/194441574.db2.gz QQYDCIKSYWIUKL-LDXSREFCSA-N 0 0 459.593 7.418 50 30 JKEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000008426768 194444358 /nfs/dbraw/zinc/44/43/58/194444358.db2.gz ZXVATUGGXIRBMC-URSJWSSJSA-N 0 0 485.915 5.348 50 30 JKEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000008426769 194444361 /nfs/dbraw/zinc/44/43/61/194444361.db2.gz DYNLJNXRCHMSJK-WTCKEEEWSA-N 0 0 499.942 5.738 50 30 JKEARN CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000008431035 194444732 /nfs/dbraw/zinc/44/47/32/194444732.db2.gz QHCIPKLQKHCWLT-MUUNZHRXSA-N 0 0 466.581 6.542 50 30 JKEARN CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1Cl)C2 ZINC000008444246 194449860 /nfs/dbraw/zinc/44/98/60/194449860.db2.gz SHUGUJZESGPCLW-JMQGSBJISA-N 0 0 458.989 7.107 50 30 biogenic,in-vitro JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000008439888 194447997 /nfs/dbraw/zinc/44/79/97/194447997.db2.gz JKLICLXVBDJUQL-SANMLTNESA-N 0 0 490.043 7.733 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 ZINC000008441095 194448473 /nfs/dbraw/zinc/44/84/73/194448473.db2.gz DCFLHSSWHKRPDE-UHFFFAOYSA-N 0 0 463.606 6.943 50 30 JKEARN CC(C)(C)c1ccc(CSc2nc(-c3ccccc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000008441353 194448757 /nfs/dbraw/zinc/44/87/57/194448757.db2.gz VXIUNUTZXOJICS-UHFFFAOYSA-N 0 0 469.053 8.530 50 30 JKEARN CC[C@H](C)Oc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000008444037 194449477 /nfs/dbraw/zinc/44/94/77/194449477.db2.gz ZRDIVPJEBHQCGH-JRPXNJEYSA-N 0 0 494.635 7.321 50 30 JKEARN CCCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 ZINC000008444079 194449709 /nfs/dbraw/zinc/44/97/09/194449709.db2.gz UYJPBMLURUAOAK-GDLZYMKVSA-N 0 0 480.608 6.932 50 30 JKEARN CCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)cc1)C2 ZINC000008444067 194449718 /nfs/dbraw/zinc/44/97/18/194449718.db2.gz WIJPZTBAKJNEFB-AFJIDDCJSA-N 0 0 454.570 6.464 50 30 JKEARN CCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@@H](C)CCCC)cc2)cc1 ZINC000008453727 194452457 /nfs/dbraw/zinc/45/24/57/194452457.db2.gz SWQLMODHYGEXNO-DEOSSOPVSA-N 0 0 454.651 8.383 50 30 biogenic JKEARN CCCCCCCCCCOc1ccc(OC(=O)c2ccc(O[C@H](C)CCCC)cc2)cc1 ZINC000008453728 194452616 /nfs/dbraw/zinc/45/26/16/194452616.db2.gz SWQLMODHYGEXNO-XMMPIXPASA-N 0 0 454.651 8.383 50 30 biogenic JKEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc(Cl)cc1Cl ZINC000009095832 194527361 /nfs/dbraw/zinc/52/73/61/194527361.db2.gz FLXZEJUYSKVBEP-UHFFFAOYSA-N 0 0 455.317 5.447 50 30 JKEARN CC[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4sccc4C#N)n3C)cc2C1 ZINC000009255762 194640404 /nfs/dbraw/zinc/64/04/04/194640404.db2.gz UKJSEQZVXACNAF-CHWSQXEVSA-N 0 0 457.650 5.111 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000009309905 194682853 /nfs/dbraw/zinc/68/28/53/194682853.db2.gz LBHASNIDDPOAFA-XKZIYDEJSA-N 0 0 480.431 6.365 50 30 JKEARN COc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000009310414 194683395 /nfs/dbraw/zinc/68/33/95/194683395.db2.gz AWLNVGZCGNSRAI-FSJBWODESA-N 0 0 493.009 6.205 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000009601028 194803175 /nfs/dbraw/zinc/80/31/75/194803175.db2.gz CGWIJTVNDFRJCP-UVDDSOTQSA-N 0 0 461.561 6.924 50 30 JKEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 ZINC000009607019 194809043 /nfs/dbraw/zinc/80/90/43/194809043.db2.gz JEPWPRLDBAOJPK-UHFFFAOYSA-N 0 0 489.464 5.276 50 30 JKEARN C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727918 194925520 /nfs/dbraw/zinc/92/55/20/194925520.db2.gz OKAMATCEUAUHFL-AWEZNQCLSA-N 0 0 481.622 5.740 50 30 JKEARN COc1cccc(-c2nc(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)cs2)c1OC ZINC000009868501 195004993 /nfs/dbraw/zinc/00/49/93/195004993.db2.gz BRTTVHZKGOOOIB-CYBMUJFWSA-N 0 0 453.589 5.066 50 30 JKEARN Cn1c(SCc2ccccc2C#N)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000009891876 195015536 /nfs/dbraw/zinc/01/55/36/195015536.db2.gz WUMGWWCYEJFYDX-UHFFFAOYSA-N 0 0 459.962 5.552 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc(C(F)(F)F)nc4ccccc43)sc2C1 ZINC000009883338 195011641 /nfs/dbraw/zinc/01/16/41/195011641.db2.gz BMZGEFGVQQTBDE-LLVKDONJSA-N 0 0 462.522 5.437 50 30 JKEARN N#Cc1ccc(OCCSc2nnc(CN3CCCCC3)n2-c2ccccc2C(F)(F)F)cc1 ZINC000009946401 195030761 /nfs/dbraw/zinc/03/07/61/195030761.db2.gz SKOKUFHHVHYRTN-UHFFFAOYSA-N 0 0 487.551 5.315 50 30 JKEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000009953019 195035011 /nfs/dbraw/zinc/03/50/11/195035011.db2.gz DRFQCIZWJGQGFJ-UHFFFAOYSA-N 0 0 451.511 5.283 50 30 JKEARN Cc1cc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n2c3ccccc3nc2c1C#N ZINC000009961463 195039565 /nfs/dbraw/zinc/03/95/65/195039565.db2.gz HIGBAQYNVYDGBL-QFIPXVFZSA-N 0 0 498.608 5.285 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc2c(c1)CC(=O)N2 ZINC000012613973 195054257 /nfs/dbraw/zinc/05/42/57/195054257.db2.gz NQYALWYVEQNLQR-UHFFFAOYSA-N 0 0 496.592 5.180 50 30 JKEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCCCC)cc1 ZINC000012614277 195054756 /nfs/dbraw/zinc/05/47/56/195054756.db2.gz KGPJPSFKRLDWSP-AREMUKBSSA-N 0 0 486.572 5.075 50 30 JKEARN C=CCN(C(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O)[C@@](C)(CC)C(=O)Nc1ccccc1 ZINC000012616793 195055280 /nfs/dbraw/zinc/05/52/80/195055280.db2.gz YDGVFWOWUOMGOG-PMERELPUSA-N 0 0 497.595 5.038 50 30 JKEARN C=CCN(C(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O)[C@](C)(CC)C(=O)Nc1ccccc1 ZINC000012616790 195055283 /nfs/dbraw/zinc/05/52/83/195055283.db2.gz YDGVFWOWUOMGOG-SSEXGKCCSA-N 0 0 497.595 5.038 50 30 JKEARN C=CCC(=S)Nc1c(-c2ccc(F)cc2)c2c3n1cc(-c1ccc(OC)cc1)n3CCCC2 ZINC000012618123 195055690 /nfs/dbraw/zinc/05/56/90/195055690.db2.gz MUVAMEODJLJRJM-UHFFFAOYSA-N 0 0 459.590 6.874 50 30 JKEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCc2ccc(C)cc2)ccc1Cl ZINC000012620810 195056861 /nfs/dbraw/zinc/05/68/61/195056861.db2.gz LMOMFLXRDLWESK-UHFFFAOYSA-N 0 0 473.953 5.526 50 30 JKEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)cc1 ZINC000012620835 195056925 /nfs/dbraw/zinc/05/69/25/195056925.db2.gz UUIFVGUKGCGMFS-YYADALCUSA-N 0 0 481.371 5.128 50 30 JKEARN O=C1/C(=C/c2ccccc2)CC[C@]12CC1=C(O[C@@H]2c2ccccc2)[C@@H](C2=CCCCC2)CCC1 ZINC000012653773 195077297 /nfs/dbraw/zinc/07/72/97/195077297.db2.gz CEWFKTJMXFUPQH-MJAQCUEBSA-N 0 0 450.622 8.136 50 30 biogenic JKEARN CCCc1cc(SCC(=O)c2ccc3c4c(cccc42)CC3)n2c3ccccc3nc2c1C#N ZINC000012648923 195074946 /nfs/dbraw/zinc/07/49/46/195074946.db2.gz SEUWEVZMELHBTE-UHFFFAOYSA-N 0 0 461.590 6.538 50 30 JKEARN Cc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000012650291 195075759 /nfs/dbraw/zinc/07/57/59/195075759.db2.gz BBWYNGLSMRHGTQ-RMLRFSFXSA-N 0 0 458.583 5.663 50 30 JKEARN O=C(c1cccc2ccccc21)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000012652119 195076347 /nfs/dbraw/zinc/07/63/47/195076347.db2.gz XBELDQSIKKWVRJ-LJAQVGFWSA-N 0 0 478.979 7.314 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)c1cccc2ccccc21 ZINC000012652207 195076461 /nfs/dbraw/zinc/07/64/61/195076461.db2.gz MLLWZZKKFFTCBH-PMERELPUSA-N 0 0 474.560 6.669 50 30 JKEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000012652112 195076520 /nfs/dbraw/zinc/07/65/20/195076520.db2.gz DDJHARLJBVWVGC-AREMUKBSSA-N 0 0 458.945 6.169 50 30 JKEARN COc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012652109 195076541 /nfs/dbraw/zinc/07/65/41/195076541.db2.gz DDJHARLJBVWVGC-SANMLTNESA-N 0 0 458.945 6.169 50 30 JKEARN COc1cccc(NC(=O)[C@@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)c1 ZINC000012629416 195061843 /nfs/dbraw/zinc/06/18/43/195061843.db2.gz OWPIOLJQHRLFFL-HZVWYJMBSA-N 0 0 473.598 5.288 50 30 JKEARN O=C(c1ccco1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000012652282 195076821 /nfs/dbraw/zinc/07/68/21/195076821.db2.gz TWVMTKPJRZUAKB-MYUZEXMDSA-N 0 0 484.939 6.740 50 30 JKEARN COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1 ZINC000012652367 195076854 /nfs/dbraw/zinc/07/68/54/195076854.db2.gz IVLKWMOZVCUMGY-IPBJYNAHSA-N 0 0 476.576 6.862 50 30 JKEARN C=CCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc(-c2ccc(OC)c3ccccc23)cs1 ZINC000012631946 195064148 /nfs/dbraw/zinc/06/41/48/195064148.db2.gz HMIMVUOBOBKFSR-UHFFFAOYSA-N 0 0 468.500 6.824 50 30 JKEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)c1C ZINC000012632755 195064869 /nfs/dbraw/zinc/06/48/69/195064869.db2.gz HJWZIQGIHYXRQL-UHFFFAOYSA-N 0 0 496.673 5.652 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccc(Cl)cc4)nn32)cc1OC ZINC000012633188 195065114 /nfs/dbraw/zinc/06/51/14/195065114.db2.gz FJQPVICFGPNVGN-JOCHJYFZSA-N 0 0 464.953 5.274 50 30 JKEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(OC)c(OC(F)F)c(OC)c3)c12 ZINC000012682929 195084818 /nfs/dbraw/zinc/08/48/18/195084818.db2.gz BQWMQNFRFXBPMJ-ZHACJKMWSA-N 0 0 467.472 5.298 50 30 JKEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccc(OC(F)F)cc3OC(F)F)c12 ZINC000012682919 195084836 /nfs/dbraw/zinc/08/48/36/195084836.db2.gz CXPARYQUWAIHKP-PKNBQFBNSA-N 0 0 473.426 5.882 50 30 JKEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1 ZINC000012693304 195089389 /nfs/dbraw/zinc/08/93/89/195089389.db2.gz VOBNLDJJBKHACR-XMMPIXPASA-N 0 0 481.017 5.529 50 30 JKEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 ZINC000012697227 195090565 /nfs/dbraw/zinc/09/05/65/195090565.db2.gz BGPIIPXBTCBPSL-UHFFFAOYSA-N 0 0 495.493 5.472 50 30 JKEARN Cc1nn(CCc2nc(-c3ccco3)cs2)c2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012654316 195077751 /nfs/dbraw/zinc/07/77/51/195077751.db2.gz CQLFUJUFROQKAQ-VWLOTQADSA-N 0 0 484.625 6.351 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@@](C)(CC[C@@H]5C(C)(C)C(=O)CC[C@@]54C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000012658551 195078873 /nfs/dbraw/zinc/07/88/73/195078873.db2.gz GSIDIGLXCWJQPN-IRXWZDQUSA-N 0 0 480.689 6.629 50 30 biogenic JKEARN N#Cc1c(N(C(=O)/C=C/c2ccco2)C(=O)/C=C/c2ccco2)oc(-c2ccco2)c1-c1ccco1 ZINC000012658891 195078911 /nfs/dbraw/zinc/07/89/11/195078911.db2.gz XSXBZRNJYAKEGY-WGDLNXRISA-N 0 0 480.432 6.144 50 30 JKEARN CCOCCC/N=C1\SC[C@H](CC)N1C(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000012658888 195078919 /nfs/dbraw/zinc/07/89/19/195078919.db2.gz PBHXGFLCXBFITJ-QXXHGPKRSA-N 0 0 453.633 5.714 50 30 JKEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CC2)c1C#N ZINC000012765179 195113039 /nfs/dbraw/zinc/11/30/39/195113039.db2.gz LLYFQGMJQRAXJG-UHFFFAOYSA-N 0 0 475.618 5.257 50 30 JKEARN C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000012778106 195122469 /nfs/dbraw/zinc/12/24/69/195122469.db2.gz MFGJXNOHNYPXRQ-CYBMUJFWSA-N 0 0 499.379 5.336 50 30 JKEARN N#Cc1cccc(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)c1 ZINC000012802303 195140065 /nfs/dbraw/zinc/14/00/65/195140065.db2.gz APWUAFREVMNQLY-IBGZPJMESA-N 0 0 468.376 5.270 50 30 JKEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@@H](C)c1ccc2ccccc2c1 ZINC000012821067 195149314 /nfs/dbraw/zinc/14/93/14/195149314.db2.gz RPKRJCXIEZZONT-HNNXBMFYSA-N 0 0 453.336 5.129 50 30 JKEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@H](C)c1ccc2ccccc2c1 ZINC000012821070 195149391 /nfs/dbraw/zinc/14/93/91/195149391.db2.gz RPKRJCXIEZZONT-OAHLLOKOSA-N 0 0 453.336 5.129 50 30 JKEARN COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCC5)c3N2)cc1 ZINC000012847739 195153148 /nfs/dbraw/zinc/15/31/48/195153148.db2.gz RVLGBTZAZJAPMG-HKUYNNGSSA-N 0 0 487.507 5.226 50 30 JKEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnc(-c3cccs3)o2)c1C#N ZINC000012854051 195156414 /nfs/dbraw/zinc/15/64/14/195156414.db2.gz WXMRYPNTYLFUIH-UHFFFAOYSA-N 0 0 467.551 5.006 50 30 JKEARN CC(C)(C)[C@H]1CCc2nc(SCCCC(=O)c3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000012855769 195157259 /nfs/dbraw/zinc/15/72/59/195157259.db2.gz BXNNKAXQBUCOEJ-IBGZPJMESA-N 0 0 492.685 7.727 50 30 JKEARN N#Cc1ccnc(N2CCN(C(=O)c3oc4ccccc4c3CSC3CCCCC3)CC2)c1 ZINC000012858117 195158484 /nfs/dbraw/zinc/15/84/84/195158484.db2.gz YCMUMBPKPSCXNR-UHFFFAOYSA-N 0 0 460.603 5.228 50 30 JKEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc32)c(C#N)c1C ZINC000020608579 195182052 /nfs/dbraw/zinc/18/20/52/195182052.db2.gz AFQMJZFZHCWLMK-UHFFFAOYSA-N 0 0 472.570 5.779 50 30 JKEARN CCOc1cccc2cc(C(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)oc21 ZINC000020886037 195236391 /nfs/dbraw/zinc/23/63/91/195236391.db2.gz DVDHEKFDXLRMCN-UHFFFAOYSA-N 0 0 457.555 5.575 50 30 JKEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(Cc5ccccc5)CC4)o3)o2)cc1 ZINC000020891005 195237233 /nfs/dbraw/zinc/23/72/33/195237233.db2.gz MTSJAWCIQKWVCO-UHFFFAOYSA-N 0 0 454.530 5.016 50 30 JKEARN Cc1noc(C)c1COc1ccc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 ZINC000021248259 195292399 /nfs/dbraw/zinc/29/23/99/195292399.db2.gz YWRPBNHDTBAGNV-UHFFFAOYSA-N 0 0 491.598 5.067 50 30 JKEARN N#CCCN(C(=O)COC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1)c1ccccc1 ZINC000058162102 195369327 /nfs/dbraw/zinc/36/93/27/195369327.db2.gz BUQCBUDWWSYFQC-UHFFFAOYSA-N 0 0 469.472 5.251 50 30 JKEARN COc1cc(C#N)ccc1Oc1ccc(NC(=O)c2sc(NC(=O)C(C)(C)C)cc2C)cc1 ZINC000058182356 195372626 /nfs/dbraw/zinc/37/26/26/195372626.db2.gz WCIWRVVWKGUTIU-UHFFFAOYSA-N 0 0 463.559 5.966 50 30 JKEARN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000059620694 195410980 /nfs/dbraw/zinc/41/09/80/195410980.db2.gz NCITVQBWAYORCI-UHFFFAOYSA-N 0 0 450.688 7.040 50 30 JKEARN F[C@H](OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000095681758 129919218 /nfs/dbraw/zinc/91/92/18/129919218.db2.gz PYSYKOPZHYNYSZ-HDEYOGFKSA-N 0 0 452.060 5.489 50 30 JKEARN C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1 ZINC000096113988 129961889 /nfs/dbraw/zinc/96/18/89/129961889.db2.gz CBOJHCKPDKKUQJ-BVAGGSTKSA-N 0 0 453.494 5.280 50 30 biogenic JKEARN C=CCN(C(=O)C1CCN(C(=O)/C=C\c2ccccc2)CC1)c1nc(-c2ccccc2)cs1 ZINC000096305070 130055036 /nfs/dbraw/zinc/05/50/36/130055036.db2.gz RREPUDJGYGXESM-YPKPFQOOSA-N 0 0 457.599 5.281 50 30 JKEARN COc1cccc(/C=C\C(=O)c2sc(/C=C\c3cccc(OC)c3OC)nc2C)c1OC ZINC000096316146 130058806 /nfs/dbraw/zinc/05/88/06/130058806.db2.gz HSMISUICERBSGM-DZDAAMPGSA-N 0 0 451.544 5.552 50 30 JKEARN N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000096346562 130074039 /nfs/dbraw/zinc/07/40/39/130074039.db2.gz MAKRYRMXVIVMDF-UIOOFZCWSA-N 0 0 460.581 5.729 50 30 JKEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000096508186 130113151 /nfs/dbraw/zinc/11/31/51/130113151.db2.gz MMZGZGQBZDRLTB-MHNMALRSSA-N 0 0 475.976 5.271 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000102368621 130121982 /nfs/dbraw/zinc/12/19/82/130121982.db2.gz CQRDVTOOXCRKHV-MOBKVPTQSA-N 0 0 491.613 5.558 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102368626 130122117 /nfs/dbraw/zinc/12/21/17/130122117.db2.gz KLYJDYAUAUUOSF-NXLSWJSLSA-N 0 0 474.557 5.694 50 30 JKEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102374196 130124618 /nfs/dbraw/zinc/12/46/18/130124618.db2.gz XULXOKKAPUEXBF-AYWGPLOBSA-N 0 0 462.933 5.144 50 30 JKEARN O=[N+]([O-])c1ccc(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c([N+](=O)[O-])c1 ZINC000102420264 130129620 /nfs/dbraw/zinc/12/96/20/130129620.db2.gz XVOKTOSPAMVUQM-UHFFFAOYSA-N 0 0 482.177 5.487 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2Cl)c(C)c1 ZINC000102431059 130129944 /nfs/dbraw/zinc/12/99/44/130129944.db2.gz CAAIJHGBUNHTFG-HOGKFDNTSA-N 0 0 483.351 5.327 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C ZINC000102433126 130130729 /nfs/dbraw/zinc/13/07/29/130130729.db2.gz RKOPEEGQBBTZOJ-IUKMQXEJSA-N 0 0 474.532 5.330 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C(O)C=Cc1ccccc1 ZINC000102438128 130132030 /nfs/dbraw/zinc/13/20/30/130132030.db2.gz SWETWLIZSGTZEL-SJNBJEQYSA-N 0 0 467.418 6.027 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102484343 130137969 /nfs/dbraw/zinc/13/79/69/130137969.db2.gz WRWJWHWGBACINA-MRJHHRETSA-N 0 0 476.579 5.691 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102486793 130141233 /nfs/dbraw/zinc/14/12/33/130141233.db2.gz MWMIEGXSKJCZEI-CJJGVWJISA-N 0 0 470.569 5.616 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000102488032 130141948 /nfs/dbraw/zinc/14/19/48/130141948.db2.gz MLHCATKMDVZLPA-TXTDGAROSA-N 0 0 490.559 5.591 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102489989 130143842 /nfs/dbraw/zinc/14/38/42/130143842.db2.gz VHDRWHVCHOGKFA-PGVNHDJNSA-N 0 0 476.579 5.610 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102489976 130143923 /nfs/dbraw/zinc/14/39/23/130143923.db2.gz VHDRWHVCHOGKFA-OBVHCKHUSA-N 0 0 476.579 5.610 50 30 JKEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102492914 130147688 /nfs/dbraw/zinc/14/76/88/130147688.db2.gz DNQPIGDJTCWVBI-HOGKFDNTSA-N 0 0 484.533 5.018 50 30 JKEARN O=C1Nc2ccc(SC3=C/C(=N/S(=O)(=O)c4ccccc4)c4ccccc4C3=O)c3cccc1c23 ZINC000102499143 130153046 /nfs/dbraw/zinc/15/30/46/130153046.db2.gz ASXGHKXYOZIHIL-IADYIPOJSA-N 0 0 496.569 5.456 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccccc2s1 ZINC000102500531 130154632 /nfs/dbraw/zinc/15/46/32/130154632.db2.gz BDUIQGQFZAONFQ-MOBKVPTQSA-N 0 0 456.523 5.240 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102500843 130154983 /nfs/dbraw/zinc/15/49/83/130154983.db2.gz TVPQEQVUNCXYMG-HOGKFDNTSA-N 0 0 474.969 6.193 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102502462 130156433 /nfs/dbraw/zinc/15/64/33/130156433.db2.gz MOOHCOVKBZLQSF-AYWGPLOBSA-N 0 0 472.541 6.185 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102504357 130158159 /nfs/dbraw/zinc/15/81/59/130158159.db2.gz VRYOJCFXSNVOLB-HOGKFDNTSA-N 0 0 456.523 5.240 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102504460 130158686 /nfs/dbraw/zinc/15/86/86/130158686.db2.gz JMTRQTXSYVRPGQ-MOBKVPTQSA-N 0 0 485.521 5.448 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102505796 130159967 /nfs/dbraw/zinc/15/99/67/130159967.db2.gz SEMJFJNZNHSNPR-NXLSWJSLSA-N 0 0 468.578 6.354 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)C)cc2)sc1C ZINC000102507594 130161840 /nfs/dbraw/zinc/16/18/40/130161840.db2.gz GJQFWRLROUOCDO-MRJHHRETSA-N 0 0 466.990 6.163 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1Cl ZINC000102511718 130165278 /nfs/dbraw/zinc/16/52/78/130165278.db2.gz ZXDMWTJRTSZISP-MOBKVPTQSA-N 0 0 483.351 5.409 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000102512041 130166040 /nfs/dbraw/zinc/16/60/40/130166040.db2.gz NFOLWCXRDJLDRQ-HFEWCJDKSA-N 0 0 492.959 6.332 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 ZINC000102513812 130167265 /nfs/dbraw/zinc/16/72/65/130167265.db2.gz LPIJIDQATYOYLB-MOBKVPTQSA-N 0 0 490.556 6.261 50 30 JKEARN CC(C)c1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102518795 130171728 /nfs/dbraw/zinc/17/17/28/130171728.db2.gz BZWDAWLEPNMPTA-MRJHHRETSA-N 0 0 462.502 5.778 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102520952 130173658 /nfs/dbraw/zinc/17/36/58/130173658.db2.gz WXGPYZOJSQLIKS-COUQNMRISA-N 0 0 454.551 5.848 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000102522577 130174853 /nfs/dbraw/zinc/17/48/53/130174853.db2.gz HKWOZFPXMZSARL-BUANBSPESA-N 0 0 472.566 6.256 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102523511 130176238 /nfs/dbraw/zinc/17/62/38/130176238.db2.gz WZPQJSRYWNIJRM-MOBKVPTQSA-N 0 0 458.539 5.947 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102527588 130179900 /nfs/dbraw/zinc/17/99/00/130179900.db2.gz MMXIKDJMJWANJY-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102528451 130181473 /nfs/dbraw/zinc/18/14/73/130181473.db2.gz USIJYJLHIBETBV-AYWGPLOBSA-N 0 0 470.550 5.548 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102528848 130181870 /nfs/dbraw/zinc/18/18/70/130181870.db2.gz WYTUXPFMEDYKQC-ASBZNUFUSA-N 0 0 480.998 6.254 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc([N+](=O)[O-])c3)nc2c(C)c1 ZINC000102529410 130182797 /nfs/dbraw/zinc/18/27/97/130182797.db2.gz ULPPBTJUBPEPCS-QOJBNDRUSA-N 0 0 491.550 5.509 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102536428 130191473 /nfs/dbraw/zinc/19/14/73/130191473.db2.gz MKDPWYSTPVQHJI-COUQNMRISA-N 0 0 470.550 5.548 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102536801 130191819 /nfs/dbraw/zinc/19/18/19/130191819.db2.gz WZSXKMCLCCLHKM-MRJHHRETSA-N 0 0 460.942 5.884 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000102537491 130192320 /nfs/dbraw/zinc/19/23/20/130192320.db2.gz GAWQMDMEQGTCPC-NPJIAGGLSA-N 0 0 470.569 5.318 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2)cc1 ZINC000102538280 130193148 /nfs/dbraw/zinc/19/31/48/130193148.db2.gz QZQUKCXVEPYVRW-UVDRRRQGSA-N 0 0 484.577 5.938 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000102540191 130195252 /nfs/dbraw/zinc/19/52/52/130195252.db2.gz MDFVHBLWZSHTTA-ZHHPLPSFSA-N 0 0 476.960 5.667 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102540534 130196055 /nfs/dbraw/zinc/19/60/55/130196055.db2.gz VAFYJCNIGYMNEF-NHFXJNLRSA-N 0 0 458.297 5.217 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102540670 130196081 /nfs/dbraw/zinc/19/60/81/130196081.db2.gz NYMPRWMTGMDGST-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102540543 130196107 /nfs/dbraw/zinc/19/61/07/130196107.db2.gz VAFYJCNIGYMNEF-YDJIHCHBSA-N 0 0 458.297 5.217 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102541262 130196804 /nfs/dbraw/zinc/19/68/04/130196804.db2.gz CNVSFZZFVZVOGF-ZHHPLPSFSA-N 0 0 488.540 5.769 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102541783 130197784 /nfs/dbraw/zinc/19/77/84/130197784.db2.gz KITBKYIPNOKTST-YREDKMEYSA-N 0 0 497.591 5.811 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000102548126 130202125 /nfs/dbraw/zinc/20/21/25/130202125.db2.gz WJKOFGVMZDRSOV-LFVOPCPISA-N 0 0 462.716 5.862 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OCc2ccccc2)c1 ZINC000102554496 130205005 /nfs/dbraw/zinc/20/50/05/130205005.db2.gz DHKPORQZQVMWPT-STNVRERYSA-N 0 0 468.553 5.497 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)cc2)c1 ZINC000102558396 130207717 /nfs/dbraw/zinc/20/77/17/130207717.db2.gz OLWPFSZHMJCRCY-NXLSWJSLSA-N 0 0 482.561 5.657 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102562688 130210070 /nfs/dbraw/zinc/21/00/70/130210070.db2.gz KPWNVBQKCNZPAV-NPJIAGGLSA-N 0 0 468.509 5.551 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C([O-])c1ccc(F)cc1 ZINC000102590472 130218409 /nfs/dbraw/zinc/21/84/09/130218409.db2.gz WUAAGWFSKWBAIR-YDJIHCHBSA-N 0 0 459.370 5.610 50 30 JKEARN CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102627968 130227086 /nfs/dbraw/zinc/22/70/86/130227086.db2.gz ZLDHVEISLBGZKA-JBCNATCCSA-N 0 0 456.380 5.760 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102641619 130229019 /nfs/dbraw/zinc/22/90/19/130229019.db2.gz CAKIAZIEMFVTQC-IIHDFJPDSA-N 0 0 473.525 5.014 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102680618 130236452 /nfs/dbraw/zinc/23/64/52/130236452.db2.gz VNLXBWGQRVXUKG-MOBKVPTQSA-N 0 0 451.444 5.949 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(C(C)C)cc2)no1 ZINC000102690334 130237831 /nfs/dbraw/zinc/23/78/31/130237831.db2.gz VKVTXRRYDVYQSH-JBCNATCCSA-N 0 0 481.346 5.495 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccco3)cc2)c1 ZINC000102693723 130240232 /nfs/dbraw/zinc/24/02/32/130240232.db2.gz VEQXJQPPSMHWGA-CZNAVJSXSA-N 0 0 480.520 5.184 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102694831 130240813 /nfs/dbraw/zinc/24/08/13/130240813.db2.gz XRYRIBAOFPDCPS-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102694996 130241665 /nfs/dbraw/zinc/24/16/65/130241665.db2.gz XTVIFCJVBLGNDZ-MRJHHRETSA-N 0 0 495.373 5.669 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000102697591 130244507 /nfs/dbraw/zinc/24/45/07/130244507.db2.gz YMBRJYWCCMCUPX-IUKMQXEJSA-N 0 0 474.532 5.330 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@H]3c3cccs3)sc2c1 ZINC000102702736 130248289 /nfs/dbraw/zinc/24/82/89/130248289.db2.gz SUBLYHJHJQVLLX-JBCNATCCSA-N 0 0 492.578 5.310 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102704077 130249257 /nfs/dbraw/zinc/24/92/57/130249257.db2.gz DFQPGLJOBKHXSB-AYWGPLOBSA-N 0 0 460.530 5.306 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102710888 130257082 /nfs/dbraw/zinc/25/70/82/130257082.db2.gz PLEGNSUZVOSZJE-CJJGVWJISA-N 0 0 470.569 5.362 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000102711936 130258647 /nfs/dbraw/zinc/25/86/47/130258647.db2.gz JMUMDAHDFZZFRG-IUKMQXEJSA-N 0 0 452.510 5.886 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc32)cc1 ZINC000102717335 130263777 /nfs/dbraw/zinc/26/37/77/130263777.db2.gz OOWJSWFGRCGYPA-MOBKVPTQSA-N 0 0 471.538 5.025 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102719741 130265362 /nfs/dbraw/zinc/26/53/62/130265362.db2.gz BUQRWBPXFQIFOE-IUKMQXEJSA-N 0 0 466.537 6.060 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(O)cc3)cc2)c1 ZINC000102721228 130266875 /nfs/dbraw/zinc/26/68/75/130266875.db2.gz HRKHVFLIMZPJJC-UUALVTFQSA-N 0 0 495.531 5.495 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3)cc2)c1 ZINC000102721099 130266996 /nfs/dbraw/zinc/26/69/96/130266996.db2.gz MCKZPTIZZOMXCR-ONQGDUAMSA-N 0 0 479.532 5.789 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102721764 130267512 /nfs/dbraw/zinc/26/75/12/130267512.db2.gz MOIPRCYPURHORJ-WOOAAIBNSA-N 0 0 496.610 5.439 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(F)cc3)cc2)c1 ZINC000102727026 130271540 /nfs/dbraw/zinc/27/15/40/130271540.db2.gz XLMNVAIZXRFNHJ-UUALVTFQSA-N 0 0 497.522 5.928 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccs3)cc2)c1 ZINC000102732253 130276013 /nfs/dbraw/zinc/27/60/13/130276013.db2.gz XXELUSMHUMEQFY-CZNAVJSXSA-N 0 0 496.588 5.652 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000102735114 130279329 /nfs/dbraw/zinc/27/93/29/130279329.db2.gz OAXZTOHSWRSBAJ-BFLOGMOSSA-N 0 0 468.553 5.150 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000102735113 130279375 /nfs/dbraw/zinc/27/93/75/130279375.db2.gz OAXZTOHSWRSBAJ-XCSSDTEYSA-N 0 0 468.553 5.150 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102735432 130279947 /nfs/dbraw/zinc/27/99/47/130279947.db2.gz GPJGTWMOIIVBCG-CBLITQMPSA-N 0 0 474.582 5.390 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000102771176 130296109 /nfs/dbraw/zinc/29/61/09/130296109.db2.gz AOHABQPCTVVWBB-AIKCTZLLSA-N 0 0 498.560 5.260 50 30 JKEARN CCCCCCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000102772917 130297043 /nfs/dbraw/zinc/29/70/43/130297043.db2.gz BTVGFNCZHHRVRV-UHFFFAOYSA-N 0 0 481.456 5.018 50 30 JKEARN CCCCCCCCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CSCc1ccccc1Cl)N2 ZINC000102775911 130298709 /nfs/dbraw/zinc/29/87/09/130298709.db2.gz SLAUXBXRMUAQOP-QHCPKHFHSA-N 0 0 474.070 6.096 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102797549 130305992 /nfs/dbraw/zinc/30/59/92/130305992.db2.gz UVYQIVFFMCLWKR-NXLSWJSLSA-N 0 0 468.534 5.557 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102797419 130306115 /nfs/dbraw/zinc/30/61/15/130306115.db2.gz AHTFLIIBAIUIOD-ONQGDUAMSA-N 0 0 492.531 5.504 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102799212 130307470 /nfs/dbraw/zinc/30/74/70/130307470.db2.gz BRWSFDBRXDKDSK-MRJHHRETSA-N 0 0 462.571 5.466 50 30 JKEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000102799298 130308107 /nfs/dbraw/zinc/30/81/07/130308107.db2.gz IIHIALKNSYYHDA-JBCNATCCSA-N 0 0 464.315 5.084 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000102800252 130309468 /nfs/dbraw/zinc/30/94/68/130309468.db2.gz ZFVFBRPLMIHCTG-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102800242 130309567 /nfs/dbraw/zinc/30/95/67/130309567.db2.gz MOBMIJLRNWUOEG-LFVOPCPISA-N 0 0 499.386 5.157 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)c(OC)c1 ZINC000102800905 130310163 /nfs/dbraw/zinc/31/01/63/130310163.db2.gz ZZHKMYBCHBSLIY-HOGKFDNTSA-N 0 0 494.341 5.093 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1 ZINC000102803223 130310697 /nfs/dbraw/zinc/31/06/97/130310697.db2.gz YXTIWNVXAQBCIC-MRJHHRETSA-N 0 0 464.315 5.084 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(Cc2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000102818006 130315136 /nfs/dbraw/zinc/31/51/36/130315136.db2.gz GQHFOOXVFXDFCW-UHFFFAOYSA-N 0 0 458.606 6.431 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000102817973 130315143 /nfs/dbraw/zinc/31/51/43/130315143.db2.gz YCLPCRHCMCEOFI-UHFFFAOYSA-N 0 0 464.997 6.717 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(CC)cc2)c2nc3ccccc3nc21 ZINC000102818172 130315525 /nfs/dbraw/zinc/31/55/25/130315525.db2.gz XAUIINRONLOJQT-UHFFFAOYSA-N 0 0 458.606 6.626 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000102857895 130327693 /nfs/dbraw/zinc/32/76/93/130327693.db2.gz GAKWOLZLGCUDGU-HFEWCJDKSA-N 0 0 476.504 5.818 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000102857892 130327710 /nfs/dbraw/zinc/32/77/10/130327710.db2.gz GAKWOLZLGCUDGU-IAMBOQNYSA-N 0 0 476.504 5.818 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)c(C)c1 ZINC000102860358 130331123 /nfs/dbraw/zinc/33/11/23/130331123.db2.gz AUBCSURWDNQMNS-ONQGDUAMSA-N 0 0 484.596 5.753 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000102863789 130335082 /nfs/dbraw/zinc/33/50/82/130335082.db2.gz PGWFBZWCEQABOU-CJJGVWJISA-N 0 0 496.519 5.197 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102864547 130336539 /nfs/dbraw/zinc/33/65/39/130336539.db2.gz JZMQBSVLWIVPEX-HFEWCJDKSA-N 0 0 492.959 6.332 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102865784 130338258 /nfs/dbraw/zinc/33/82/58/130338258.db2.gz YUSQYFIADFMSHU-HOGKFDNTSA-N 0 0 472.566 6.122 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102865670 130338324 /nfs/dbraw/zinc/33/83/24/130338324.db2.gz HBOPLODVHPWNQJ-PGVNHDJNSA-N 0 0 476.579 5.610 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1 ZINC000102872185 130343847 /nfs/dbraw/zinc/34/38/47/130343847.db2.gz FFRSHNWFBVRDMS-IUKMQXEJSA-N 0 0 485.561 5.850 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000102875196 130346878 /nfs/dbraw/zinc/34/68/78/130346878.db2.gz CIFQBEZDNKVWRC-UUALVTFQSA-N 0 0 485.580 5.205 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 ZINC000102875545 130347625 /nfs/dbraw/zinc/34/76/25/130347625.db2.gz BNKJNRVRIPATTD-BFLOGMOSSA-N 0 0 453.538 5.194 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000102875412 130347668 /nfs/dbraw/zinc/34/76/68/130347668.db2.gz CIRPDDVQNWTLGT-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102876906 130349514 /nfs/dbraw/zinc/34/95/14/130349514.db2.gz NFZOUNWDGWQZPF-ZLYDLHQSSA-N 0 0 483.564 5.073 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102877664 130351001 /nfs/dbraw/zinc/35/10/01/130351001.db2.gz FEVOMRHVUPYPOJ-OBVHCKHUSA-N 0 0 476.579 5.610 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102878975 130353263 /nfs/dbraw/zinc/35/32/63/130353263.db2.gz AAWQICWMNRBFHK-YREDKMEYSA-N 0 0 497.591 5.463 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102879838 130355095 /nfs/dbraw/zinc/35/50/95/130355095.db2.gz ANHYTPWEHXYVCC-MOBKVPTQSA-N 0 0 458.514 5.679 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102881433 130358221 /nfs/dbraw/zinc/35/82/21/130358221.db2.gz YCGBIYYNWOAVOR-AYWGPLOBSA-N 0 0 488.540 5.769 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000102881914 130359420 /nfs/dbraw/zinc/35/94/20/130359420.db2.gz SXVOEJUDIMGBDW-IUKMQXEJSA-N 0 0 490.987 5.879 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000102882935 130362152 /nfs/dbraw/zinc/36/21/52/130362152.db2.gz RIHXUNIHLUDUSV-MRJHHRETSA-N 0 0 481.017 6.337 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102884266 130365731 /nfs/dbraw/zinc/36/57/31/130365731.db2.gz NLAWSVOVSWVEDD-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1 ZINC000102885163 130366186 /nfs/dbraw/zinc/36/61/86/130366186.db2.gz MDHUZFSYUUXUPU-CJJGVWJISA-N 0 0 480.520 5.184 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102886038 130366746 /nfs/dbraw/zinc/36/67/46/130366746.db2.gz YHPKTFRQCRIXDQ-NPJIAGGLSA-N 0 0 498.604 6.192 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(CC)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000102889747 130371221 /nfs/dbraw/zinc/37/12/21/130371221.db2.gz KNUAAKBPLFWAKV-NXLSWJSLSA-N 0 0 484.577 5.884 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)no1 ZINC000102891793 130373282 /nfs/dbraw/zinc/37/32/82/130373282.db2.gz LNLOEMNDZMSPCM-CZNAVJSXSA-N 0 0 480.520 5.497 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000102891531 130373446 /nfs/dbraw/zinc/37/34/46/130373446.db2.gz VNWUOLBHFDUFTF-AYWGPLOBSA-N 0 0 496.346 5.387 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000102894145 130376088 /nfs/dbraw/zinc/37/60/88/130376088.db2.gz BPMZMMXQIQELNJ-NHFXJNLRSA-N 0 0 452.279 5.215 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)sc2c1 ZINC000102897389 130379648 /nfs/dbraw/zinc/37/96/48/130379648.db2.gz TUQMNKGVQIPMTN-BBHOXHGRSA-N 0 0 498.560 5.255 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(OCc3ccccc3)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000102948789 130423655 /nfs/dbraw/zinc/42/36/55/130423655.db2.gz YBOXMHBGAXXTIR-LJAQVGFWSA-N 0 0 489.619 6.960 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000102948794 130423760 /nfs/dbraw/zinc/42/37/60/130423760.db2.gz XJTYGPNOMZLVHZ-NRFANRHFSA-N 0 0 452.385 6.688 50 30 JKEARN CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1 ZINC000102996297 130443352 /nfs/dbraw/zinc/44/33/52/130443352.db2.gz MSZLVVNIGYFVBQ-JOCHJYFZSA-N 0 0 482.625 5.761 50 30 JKEARN CCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@@H](C)CC ZINC000102999558 130445272 /nfs/dbraw/zinc/44/52/72/130445272.db2.gz OTURSRYIENGUFN-QFIPXVFZSA-N 0 0 453.689 6.463 50 30 JKEARN CCCSC1(SCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@@]21C#N ZINC000103558348 130643985 /nfs/dbraw/zinc/64/39/85/130643985.db2.gz ACJLDQASHGHCPL-VJTSUQJLSA-N 0 0 476.671 5.694 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(CCOc3ccccc3[C@H](C)CC)c3ccccc23)SC1=S ZINC000013942277 517332208 /nfs/dbraw/zinc/33/22/08/517332208.db2.gz ISJRUFMGJDCQEK-DWGAWOTKSA-N 0 0 476.667 6.621 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3ccc(C)cc3)c(OCC)c2)SC1=S ZINC000008872479 517332557 /nfs/dbraw/zinc/33/25/57/517332557.db2.gz SULWVDXGOMUBBB-HKOYGPOVSA-N 0 0 499.654 5.255 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000861334 517525114 /nfs/dbraw/zinc/52/51/14/517525114.db2.gz YUNSTKWZNRNSQG-NFQMXDRXSA-N 0 0 471.553 5.263 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(F)cc2Cl)c1 ZINC000002775994 517982092 /nfs/dbraw/zinc/98/20/92/517982092.db2.gz UFWBMAFUBIGZHH-XMMPIXPASA-N 0 0 485.939 5.208 50 30 JKEARN Brc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3)c2-c2ccccc2)cc1 ZINC000003668111 518208794 /nfs/dbraw/zinc/20/87/94/518208794.db2.gz ZFLNPRTVRVSTKH-NJZRLIGZSA-N 0 0 477.405 8.324 50 30 JKEARN Brc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/n3cnnc3)cc2)cc1 ZINC000033415356 518216526 /nfs/dbraw/zinc/21/65/26/518216526.db2.gz SGASLFZECLGWMB-GCFUEJLLSA-N 0 0 471.362 5.279 50 30 JKEARN Brc1ccc2nc(N=NCc3ccc4ncccc4c3)nc(-c3ccccc3)c2c1 ZINC000009375631 518218287 /nfs/dbraw/zinc/21/82/87/518218287.db2.gz ZGJXGKSCJZNIFO-JFLMPSFJSA-N 0 0 454.331 6.054 50 30 JKEARN C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3ccc(C)cc3)c3ccccc32)ccc1C ZINC000002191546 518238552 /nfs/dbraw/zinc/23/85/52/518238552.db2.gz SULJKCRXOXXMBX-UHFFFAOYSA-N 0 0 470.598 5.347 50 30 JKEARN C#CC(c1ccc(-c2ccccc2)cc1)(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000071782896 518238657 /nfs/dbraw/zinc/23/86/57/518238657.db2.gz UQIPEPLQKYYQPC-UHFFFAOYSA-N 0 0 496.653 9.655 50 30 JKEARN C#CC(C)(C)NS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3)c3ccccc32)ccc1C ZINC000000718373 518239576 /nfs/dbraw/zinc/23/95/76/518239576.db2.gz YENBEDCXFIZLGY-UHFFFAOYSA-N 0 0 456.571 5.039 50 30 JKEARN C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)Cc1cc(OC)ccc1OC)C2 ZINC000012036068 518250563 /nfs/dbraw/zinc/25/05/63/518250563.db2.gz JSHXNVCVLIGCAH-UHFFFAOYSA-N 0 0 491.609 5.107 50 30 JKEARN C#CCOc1c(Br)cc(C=C2SC(Nc3cccc(C)c3C)=NC2=O)cc1OC ZINC000033347726 518314713 /nfs/dbraw/zinc/31/47/13/518314713.db2.gz PSCKDKPCPJFAFK-XDHOZWIPSA-N 0 0 471.376 5.169 50 30 JKEARN C#CCOc1c(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(Br)cc1OC ZINC000009232240 518315782 /nfs/dbraw/zinc/31/57/82/518315782.db2.gz OJVZWTMKZRYHMN-YBFXNURJSA-N 0 0 488.428 5.492 50 30 JKEARN C#CCOc1c(Br)cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000033349369 518315908 /nfs/dbraw/zinc/31/59/08/518315908.db2.gz GZAHDSVHYDARDN-LICLKQGHSA-N 0 0 478.751 5.364 50 30 JKEARN C(#Cc1ccccc1)c1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)o1 ZINC000009761218 518369652 /nfs/dbraw/zinc/36/96/52/518369652.db2.gz VIQHRFACJJMFNB-HKBQPEDESA-N 0 0 453.541 7.112 50 30 JKEARN c1ccc(COc2ccc(CN=Nc3nc(-c4ccccc4)c(-c4ccccc4)s3)cc2)cc1 ZINC000009720862 518376673 /nfs/dbraw/zinc/37/66/73/518376673.db2.gz HZDDQBOQHSQMHC-TWKHWXDSSA-N 0 0 461.590 7.502 50 30 JKEARN C(=N/c1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1)\c1ccc(OCc2ccccc2)cc1 ZINC000025694302 518379249 /nfs/dbraw/zinc/37/92/49/518379249.db2.gz NNYFVEVPHFPPQH-BPKJJUIGSA-N 0 0 496.610 8.346 50 30 JKEARN CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C ZINC000003831331 518438248 /nfs/dbraw/zinc/43/82/48/518438248.db2.gz MBWXNTAXLNYFJB-KSVLJPARSA-N 0 0 450.707 9.158 50 30 endogenous,world JKEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)s2)c1 ZINC000020568769 518450808 /nfs/dbraw/zinc/45/08/08/518450808.db2.gz PLHVWUCSPVWNSO-FMCGGJTJSA-N 0 0 468.387 5.010 50 30 JKEARN CC(=[NH+][N-]c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000012342925 518453743 /nfs/dbraw/zinc/45/37/43/518453743.db2.gz MHZMNJZWAJXWCN-JSKUACRWSA-N 0 0 469.501 6.166 50 30 JKEARN C/C(=N/OCc1cccc(C(F)(F)F)c1)c1cc(-c2ccc(F)cc2)n(-c2cccc(C)c2)c1C ZINC000035843459 518456490 /nfs/dbraw/zinc/45/64/90/518456490.db2.gz PEZYACHPJGLPBT-APTWKGOFSA-N 0 0 480.505 7.860 50 30 JKEARN CC(=NNc1ccc(Cl)cc1Cl)c1csc(-c2ccc(OCC(F)(F)F)nc2)n1 ZINC000012370036 518464416 /nfs/dbraw/zinc/46/44/16/518464416.db2.gz YEANUXUYPWDWOD-NSKAYECMSA-N 0 0 461.296 6.289 50 30 JKEARN CC(N=Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1c(F)c(F)c(F)c(F)c1F ZINC000012343320 518466865 /nfs/dbraw/zinc/46/68/65/518466865.db2.gz GPOARPIIBXSJFA-JJKQSNDFSA-N 0 0 454.402 6.342 50 30 JKEARN C/C(=N\OCC(=O)N(Cc1ccccc1O)c1ccc(Br)cc1)c1ccccc1 ZINC000009439147 518470436 /nfs/dbraw/zinc/47/04/36/518470436.db2.gz PCFRSNVKZARWQU-KOEQRZSOSA-N 0 0 453.336 5.129 50 30 JKEARN C/C(=N\OCc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1OCC(F)(F)C(F)F ZINC000008873571 518472122 /nfs/dbraw/zinc/47/21/22/518472122.db2.gz TVRMFTMEOITZKS-ORBVJSQLSA-N 0 0 458.761 5.974 50 30 JKEARN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCCc1ccccc1 ZINC000014742937 518588758 /nfs/dbraw/zinc/58/87/58/518588758.db2.gz VEBCVDADNIGFMH-FQEVSTJZSA-N 0 0 492.620 5.197 50 30 JKEARN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(C(=O)OC)n2C[C@H]1CCCO1 ZINC000014742030 518589739 /nfs/dbraw/zinc/58/97/39/518589739.db2.gz VQYRHNSMGBNOHC-DENIHFKCSA-N 0 0 490.604 5.411 50 30 JKEARN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1 ZINC000014744202 518589846 /nfs/dbraw/zinc/58/98/46/518589846.db2.gz OTCFBDRMTGFIGQ-CVDCTZTESA-N 0 0 490.604 5.145 50 30 JKEARN CC(C)(C)C(=O)[C@H]1[C@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000012364930 518595488 /nfs/dbraw/zinc/59/54/88/518595488.db2.gz GYYVLJASWVPZMX-BDTNDASRSA-N 0 0 460.375 5.591 50 30 JKEARN C=C(C)CN1C(=O)/C(=C\c2csc(N(C(C)=O)c3cccc(Cl)c3)n2)SC1=S ZINC000012780613 518601131 /nfs/dbraw/zinc/60/11/31/518601131.db2.gz LWMFMSWUBFFKNO-LZYBPNLTSA-N 0 0 450.010 5.258 50 30 JKEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccc(OC)cc34)c(=O)oc2c1C ZINC000012296331 518616982 /nfs/dbraw/zinc/61/69/82/518616982.db2.gz PERXRDOVMBOTTK-UHFFFAOYSA-N 0 0 488.584 5.146 50 30 biogenic JKEARN C=C(C)CSc1nc(SC)nc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 ZINC000009161283 518624952 /nfs/dbraw/zinc/62/49/52/518624952.db2.gz QJGSYMNZFATYOI-UHFFFAOYSA-N 0 0 469.657 6.741 50 30 JKEARN C=C(C)CSc1nc2c(c(=O)n1Cc1ccc(C)cc1)C1(CCCCC1)Cc1ccccc1-2 ZINC000001781774 518625533 /nfs/dbraw/zinc/62/55/33/518625533.db2.gz IAYPFHFWJCJVTL-UHFFFAOYSA-N 0 0 456.655 6.693 50 30 biogenic JKEARN C=C(C)CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 ZINC000001830984 518625558 /nfs/dbraw/zinc/62/55/58/518625558.db2.gz POAVYFHYJTVRTN-UHFFFAOYSA-N 0 0 456.655 6.579 50 30 biogenic JKEARN C=C(C)CSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 ZINC000002254602 518625905 /nfs/dbraw/zinc/62/59/05/518625905.db2.gz MBBRJAIPBSWQTF-UHFFFAOYSA-N 0 0 458.627 6.334 50 30 JKEARN CC(C)(C)CC(C)(C)NC(=S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 ZINC000013482848 518625875 /nfs/dbraw/zinc/62/58/75/518625875.db2.gz CCNCSKXPANGDKT-UHFFFAOYSA-N 0 0 470.646 6.666 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[C@@H](C(C)(C)C)C3 ZINC000001820769 518627470 /nfs/dbraw/zinc/62/74/70/518627470.db2.gz UOWIHDIDSZCTEJ-MRXNPFEDSA-N 0 0 464.660 5.914 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000001822967 518640269 /nfs/dbraw/zinc/64/02/69/518640269.db2.gz YGDKPWQGLYHPBF-UHFFFAOYSA-N 0 0 491.056 6.483 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002249081 518640578 /nfs/dbraw/zinc/64/05/78/518640578.db2.gz JVMODNZEOHVPQH-UHFFFAOYSA-N 0 0 499.680 6.202 50 30 JKEARN C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(Cl)cc1 ZINC000009301960 518665811 /nfs/dbraw/zinc/66/58/11/518665811.db2.gz GWRGBUFHKHVTFS-NCZAXEGCSA-N 0 0 499.047 7.175 50 30 JKEARN C=C1N(N(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=O)O[C@]1(C)CC(C)(C)c1ccccc1 ZINC000012402019 518666691 /nfs/dbraw/zinc/66/66/91/518666691.db2.gz VSIYHFHNZYIFKG-GDLZYMKVSA-N 0 0 468.553 5.977 50 30 JKEARN C=CCCC(=O)N(CCC1=CCCCC1)Cc1cc2cc(C)ccc2nc1N1CCN(C(C)=O)CC1 ZINC000014959132 518689337 /nfs/dbraw/zinc/68/93/37/518689337.db2.gz XFDMHPCUGBTNNU-UHFFFAOYSA-N 0 0 488.676 5.397 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)Cc1ccccc1 ZINC000036302552 518725896 /nfs/dbraw/zinc/72/58/96/518725896.db2.gz PTCZWHISFDLYDH-MHZLTWQESA-N 0 0 497.639 6.311 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302510 518725998 /nfs/dbraw/zinc/72/59/98/518725998.db2.gz VYQISHAKPDQWBB-DEOSSOPVSA-N 0 0 487.600 5.904 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306748 518726127 /nfs/dbraw/zinc/72/61/27/518726127.db2.gz AUJBTWKKGRQCNX-QFIPXVFZSA-N 0 0 475.564 5.941 50 30 JKEARN C=CCN(C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1)c1nc2c(s1)CCCC2 ZINC000009711792 518730009 /nfs/dbraw/zinc/73/00/09/518730009.db2.gz JIGKAMDIJNMYID-OUKQBFOZSA-N 0 0 482.606 5.535 50 30 JKEARN C=CCN(C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1nc(-c2ccccc2)cs1 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C=CCOc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000016319495 519058894 /nfs/dbraw/zinc/05/88/94/519058894.db2.gz UMNTYZUYGDVZAJ-XMMPIXPASA-N 0 0 485.492 5.378 50 30 JKEARN C=CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OCC)cc3s2)c1 ZINC000033271749 519059433 /nfs/dbraw/zinc/05/94/33/519059433.db2.gz AQMMJWUDVBITCG-IBGZPJMESA-N 0 0 460.559 5.228 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4c5ccccc5ccc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000009451464 519059921 /nfs/dbraw/zinc/05/99/21/519059921.db2.gz YIPAONYZORLKFO-XMMPIXPASA-N 0 0 464.477 5.557 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009312192 519062290 /nfs/dbraw/zinc/06/22/90/519062290.db2.gz OYYXMKUMZAROIK-MMTVBGGISA-N 0 0 495.575 5.396 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000002435730 519062803 /nfs/dbraw/zinc/06/28/03/519062803.db2.gz IUNQIMHOTDQJPI-QFIPXVFZSA-N 0 0 458.539 5.489 50 30 JKEARN 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/nfs/dbraw/zinc/21/24/97/519212497.db2.gz BQPXBLOBRXRIKC-UHFFFAOYSA-N 0 0 453.782 5.822 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000020894500 519213715 /nfs/dbraw/zinc/21/37/15/519213715.db2.gz XCSVCEVLFYXNMQ-UHFFFAOYSA-N 0 0 499.680 6.202 50 30 biogenic JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719590 519215414 /nfs/dbraw/zinc/21/54/14/519215414.db2.gz ZCZIVXUXHDEOPX-UHFFFAOYSA-N 0 0 471.991 5.597 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cccc(Cl)c1 ZINC000009307389 519215668 /nfs/dbraw/zinc/21/56/68/519215668.db2.gz NGPNNKLKPSCDGH-UHFFFAOYSA-N 0 0 453.782 5.822 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000003284603 519216258 /nfs/dbraw/zinc/21/62/58/519216258.db2.gz WVUZHRNIVIVBFN-UHFFFAOYSA-N 0 0 485.997 5.721 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1cccs1 ZINC000002438567 519216587 /nfs/dbraw/zinc/21/65/87/519216587.db2.gz XFNDDJAYLFPYBP-UHFFFAOYSA-N 0 0 458.918 5.596 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccc(Cl)cc1 ZINC000013804453 519218658 /nfs/dbraw/zinc/21/86/58/519218658.db2.gz OZZZEMZHCMDRPQ-UHFFFAOYSA-N 0 0 491.016 6.094 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2cc(-c3ccccc3)sc2c1=O ZINC000021494327 519219283 /nfs/dbraw/zinc/21/92/83/519219283.db2.gz SZPRUKDWZMJHMJ-UHFFFAOYSA-N 0 0 463.584 5.050 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccccc1 ZINC000009308415 519219400 /nfs/dbraw/zinc/21/94/00/519219400.db2.gz VFVVDEKVNXMXIC-UHFFFAOYSA-N 0 0 456.571 5.441 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009498756 519220520 /nfs/dbraw/zinc/22/05/20/519220520.db2.gz DZPWFNUNMJDHGW-UHFFFAOYSA-N 0 0 485.451 5.922 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc3c4c(cccc42)CC3)nnc1-c1cccc(OC)c1 ZINC000001160098 519220957 /nfs/dbraw/zinc/22/09/57/519220957.db2.gz KJCWYRXVAXHMKN-UHFFFAOYSA-N 0 0 456.571 5.122 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000002886850 519223513 /nfs/dbraw/zinc/22/35/13/519223513.db2.gz TUVCLTWHTGPCEB-UHFFFAOYSA-N 0 0 451.573 5.252 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nnc1C1CCCCC1 ZINC000009316437 519225614 /nfs/dbraw/zinc/22/56/14/519225614.db2.gz IKINILQDEBNSEM-UHFFFAOYSA-N 0 0 469.636 5.375 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000002624068 519226392 /nfs/dbraw/zinc/22/63/92/519226392.db2.gz SIYFALSIJOPDDP-UHFFFAOYSA-N 0 0 475.639 5.582 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)nnc1-c1ccccc1 ZINC000008763891 519227735 /nfs/dbraw/zinc/22/77/35/519227735.db2.gz YZEKUWGUCWMDLE-UHFFFAOYSA-N 0 0 482.034 5.563 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)nnc1-c1ccc(C)cc1 ZINC000001906438 519227935 /nfs/dbraw/zinc/22/79/35/519227935.db2.gz ONJAXXREKLSGBF-UHFFFAOYSA-N 0 0 496.061 5.871 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)nnc1-c1occc1C ZINC000009509455 519229779 /nfs/dbraw/zinc/22/97/79/519229779.db2.gz RRTJLWFLFSVYDF-UHFFFAOYSA-N 0 0 476.558 5.144 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)nnc1-c1cccnc1 ZINC000009515558 519230112 /nfs/dbraw/zinc/23/01/12/519230112.db2.gz NIJQXTMVBYBQHA-UHFFFAOYSA-N 0 0 463.632 5.224 50 30 JKEARN C=CCn1c(SCC(=O)c2cc3cc(Cl)ccc3o2)nnc1[C@H]1COc2ccccc2O1 ZINC000009578579 519230840 /nfs/dbraw/zinc/23/08/40/519230840.db2.gz VQIBGGQDIOERLG-OAQYLSRUSA-N 0 0 467.934 5.351 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2Cl)nnc1-c1ccc(OC)c(OC)c1 ZINC000009327766 519232335 /nfs/dbraw/zinc/23/23/35/519232335.db2.gz RMUWFAHAGMCGGN-UHFFFAOYSA-N 0 0 464.374 5.430 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(OC)c(Br)c2)nnc1C1CCCCC1 ZINC000009456859 519232448 /nfs/dbraw/zinc/23/24/48/519232448.db2.gz DMWKYTIGCUESRO-UHFFFAOYSA-N 0 0 450.402 5.258 50 30 JKEARN C=CCn1c(SCCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)nnc1-c1ccccc1 ZINC000016789767 519233519 /nfs/dbraw/zinc/23/35/19/519233519.db2.gz SYJHIOYQNLWWBV-UHFFFAOYSA-N 0 0 496.061 5.953 50 30 JKEARN C=CCn1c(SCCCN2C(=O)c3cccc4cccc(c43)C2=O)nnc1-c1cccs1 ZINC000012080461 519235576 /nfs/dbraw/zinc/23/55/76/519235576.db2.gz QNRUYNGKSALCDV-UHFFFAOYSA-N 0 0 460.584 5.124 50 30 JKEARN C=CCn1c(SCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)nnc1-c1occc1C ZINC000003327853 519238168 /nfs/dbraw/zinc/23/81/68/519238168.db2.gz XELZCMKKDWJNLQ-XMMPIXPASA-N 0 0 463.534 6.072 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)Nc3ccc(C(=O)OCC)cc3)cc2)nnc1-c1ccccc1 ZINC000012291499 519238702 /nfs/dbraw/zinc/23/87/02/519238702.db2.gz RJFDJTGCJZBEOI-UHFFFAOYSA-N 0 0 498.608 5.852 50 30 JKEARN C=CCn1c(SCc2ccc(Br)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000010076460 519238772 /nfs/dbraw/zinc/23/87/72/519238772.db2.gz SLBHCVQIFSQIDU-HXUWFJFHSA-N 0 0 485.451 5.646 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2nc3c(cc2c1=O)COC(C)(C)C3 ZINC000013942307 519240018 /nfs/dbraw/zinc/24/00/18/519240018.db2.gz FRXCKFFHJOQLLG-UHFFFAOYSA-N 0 0 462.402 5.428 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1csc2c1CC[C@@H](C)C2 ZINC000020568863 519240557 /nfs/dbraw/zinc/24/05/57/519240557.db2.gz YDWUBOHPYJSUCL-CYBMUJFWSA-N 0 0 450.460 6.917 50 30 JKEARN C=CCn1c(SCc2csc(CC(=O)Nc3ccccc3C)n2)nc2sc(C)c(C)c2c1=O ZINC000003446389 519246909 /nfs/dbraw/zinc/24/69/09/519246909.db2.gz TURMXBHTUFLGIZ-UHFFFAOYSA-N 0 0 496.683 5.499 50 30 JKEARN C=CCn1c(SCc2csc(N(C(C)=O)c3c(C)cc(C)cc3C)n2)nc2ccccc21 ZINC000011650561 519246919 /nfs/dbraw/zinc/24/69/19/519246919.db2.gz FNZOTPNJTOHRHG-UHFFFAOYSA-N 0 0 462.644 6.581 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1csc2c1CCCC2 ZINC000020419177 519247175 /nfs/dbraw/zinc/24/71/75/519247175.db2.gz SJDXCSHFPHQCAA-UHFFFAOYSA-N 0 0 464.685 6.796 50 30 JKEARN C=CCn1c(SCc2nnc(-c3ccccc3Cl)o2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000011019762 519248745 /nfs/dbraw/zinc/24/87/45/519248745.db2.gz BTMOTLLPOJYANJ-CYBMUJFWSA-N 0 0 485.034 5.765 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)nnc1-c1ccccc1OC ZINC000003293068 519249662 /nfs/dbraw/zinc/24/96/62/519249662.db2.gz UQCFCWRDFZFNKN-RUZDIDTESA-N 0 0 484.625 6.229 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nc2scc(C3CC3)c2c1=O ZINC000009315837 519250196 /nfs/dbraw/zinc/25/01/96/519250196.db2.gz KBDRVSHAEIJHRD-MGPUTAFESA-N 0 0 465.644 5.196 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(NC(=O)CCC)cc2)nnc1-c1ccc(OC)cc1 ZINC000012791319 519254341 /nfs/dbraw/zinc/25/43/41/519254341.db2.gz SCQFTFIKZXRMJZ-KRWDZBQOSA-N 0 0 464.591 5.242 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000009713469 519254358 /nfs/dbraw/zinc/25/43/58/519254358.db2.gz YAELSJHFFHQUOV-HRAATJIYSA-N 0 0 460.559 5.130 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCCCC3 ZINC000003483429 519255059 /nfs/dbraw/zinc/25/50/59/519255059.db2.gz KWYPDPVQQSMQFK-MRXNPFEDSA-N 0 0 453.633 5.057 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccoc1C ZINC000009497756 519256148 /nfs/dbraw/zinc/25/61/48/519256148.db2.gz VRLOMZUVKSESSP-TZMCWYRMSA-N 0 0 465.406 5.697 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009951739 519256284 /nfs/dbraw/zinc/25/62/84/519256284.db2.gz LFCBPPPYCUAZBW-HXOBKFHXSA-N 0 0 472.570 5.249 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000009713467 519257720 /nfs/dbraw/zinc/25/77/20/519257720.db2.gz YAELSJHFFHQUOV-IIBYNOLFSA-N 0 0 460.559 5.130 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C ZINC000009725919 519258362 /nfs/dbraw/zinc/25/83/62/519258362.db2.gz RWLDCEZLBZGGJE-OAHLLOKOSA-N 0 0 467.620 5.354 50 30 JKEARN C=CCn1c(S[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccc(Cl)cc1 ZINC000009645214 519259712 /nfs/dbraw/zinc/25/97/12/519259712.db2.gz YUEAGSRLWJQJTA-CYBMUJFWSA-N 0 0 468.926 5.596 50 30 JKEARN C=CCn1c(Sc2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)nnc1-c1ccncc1 ZINC000002784735 519260224 /nfs/dbraw/zinc/26/02/24/519260224.db2.gz GABKWBJJFUGLAA-UHFFFAOYSA-N 0 0 471.973 5.839 50 30 JKEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1ccc(Cl)cc1Cl ZINC000003197316 519272388 /nfs/dbraw/zinc/27/23/88/519272388.db2.gz ICDRUWBFQMFYPS-UHFFFAOYSA-N 0 0 469.328 5.506 50 30 JKEARN C=CCn1cnnc1S[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 ZINC000009577128 519286430 /nfs/dbraw/zinc/28/64/30/519286430.db2.gz UFIFHQGTHALPIV-QGZVFWFLSA-N 0 0 452.889 5.608 50 30 JKEARN CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F ZINC000012402676 519367126 /nfs/dbraw/zinc/36/71/26/519367126.db2.gz YVFNEUCCOYMKMK-XMMPIXPASA-N 0 0 464.528 5.053 50 30 JKEARN CC(=O)N(C(=N/c1ccccc1)/C(=N/c1ccccc1)N(C(C)=O)c1ccccc1)c1ccccc1 ZINC000017154903 519438641 /nfs/dbraw/zinc/43/86/41/519438641.db2.gz LAVUVOBVYVYWCM-SNQKRLHOSA-N 0 0 474.564 6.553 50 30 JKEARN CC(=O)N(c1nc(/C=C2\S/C(=N\c3c(C)cccc3C)NC2=O)cs1)c1ccccc1F ZINC000013038390 519474418 /nfs/dbraw/zinc/47/44/18/519474418.db2.gz PCDIJTGTYKQVNF-ODLFYWEKSA-N 0 0 466.563 5.475 50 30 JKEARN CC(=O)N(c1nc(/C=C/C(=O)c2ccc(F)c(Br)c2)cs1)c1cccc(C)c1C ZINC000011335468 519474787 /nfs/dbraw/zinc/47/47/87/519474787.db2.gz BBQZUVKODOTHLQ-CSKARUKUSA-N 0 0 473.367 6.242 50 30 JKEARN CC(C)C(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000009553613 519476763 /nfs/dbraw/zinc/47/67/63/519476763.db2.gz GYGKXTXVIYSSRY-RBTNQOKQSA-N 0 0 454.545 6.382 50 30 JKEARN CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(F)cccc1Cl ZINC000000985259 519584340 /nfs/dbraw/zinc/58/43/40/519584340.db2.gz FFYOKTNROXJCIK-VWLOTQADSA-N 0 0 454.973 6.668 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccco1 ZINC000009312849 519640137 /nfs/dbraw/zinc/64/01/37/519640137.db2.gz HPSFUBQGMLWZIG-MMTVBGGISA-N 0 0 454.570 6.498 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000009463919 519640153 /nfs/dbraw/zinc/64/01/53/519640153.db2.gz OTFYOECECXVHGK-DFXYEROKSA-N 0 0 499.054 7.558 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000001457493 519640170 /nfs/dbraw/zinc/64/01/70/519640170.db2.gz LMKXFVGEYPAKQI-RBTNQOKQSA-N 0 0 456.973 6.569 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C(C)(C)C)cc3)C2)[C@H]1c1ccccc1Cl ZINC000009463920 519640272 /nfs/dbraw/zinc/64/02/72/519640272.db2.gz OTFYOECECXVHGK-IIMAJNMQSA-N 0 0 499.054 7.558 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000000681864 519640443 /nfs/dbraw/zinc/64/04/43/519640443.db2.gz HNGODJVTRZCBSL-UZTOHYMASA-N 0 0 487.943 6.169 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)c(Cl)c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000008846362 519640565 /nfs/dbraw/zinc/64/05/65/519640565.db2.gz XQQZSPAWMPYSCO-MMTVBGGISA-N 0 0 491.418 7.222 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)nnc1C(C)C ZINC000096290664 534443960 /nfs/dbraw/zinc/44/39/60/534443960.db2.gz YVULGWQLTHQLOB-UHFFFAOYSA-N 0 0 474.552 5.829 50 30 JKEARN CC(=O)Nc1c(-c2ccc(F)cc2)c(C)nn1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1 ZINC000033037340 519701669 /nfs/dbraw/zinc/70/16/69/519701669.db2.gz LHBUPVAZLZRVSM-UHFFFAOYSA-N 0 0 453.477 5.069 50 30 JKEARN CC(C)OC(=O)c1c2c(sc1NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)C[C@@H](C)CC2 ZINC000002755947 519751890 /nfs/dbraw/zinc/75/18/90/519751890.db2.gz KBHRUBBPVUAPOW-QMMMGPOBSA-N 0 0 465.387 5.141 50 30 JKEARN CC(C)Oc1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2CCCCC2)c2ccccc12 ZINC000008396831 519778254 /nfs/dbraw/zinc/77/82/54/519778254.db2.gz QQWOVCRWZREANX-BYCLXTJYSA-N 0 0 476.533 6.840 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009413141 519778477 /nfs/dbraw/zinc/77/84/77/519778477.db2.gz DVDCVIHENVMENX-QHCPKHFHSA-N 0 0 497.378 5.954 50 30 JKEARN CC(C)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000009266494 519781652 /nfs/dbraw/zinc/78/16/52/519781652.db2.gz LFEKDBYQSHEXDW-GDLZYMKVSA-N 0 0 480.608 6.931 50 30 JKEARN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000048860858 519825943 /nfs/dbraw/zinc/82/59/43/519825943.db2.gz MLPGAKGZEUFMJF-ZLEPXXLCSA-N 0 0 468.510 5.323 50 30 JKEARN CC(C)c1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4F)CC3)C2=O)cc1 ZINC000009434611 519834291 /nfs/dbraw/zinc/83/42/91/519834291.db2.gz YUXWGEHCEKOWJL-IKPAITLHSA-N 0 0 456.565 5.196 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 ZINC000002415160 519834337 /nfs/dbraw/zinc/83/43/37/519834337.db2.gz FXPVZSYSHWUOMC-MUFRIFMGSA-N 0 0 454.578 5.235 50 30 JKEARN CC(C)c1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 ZINC000009128955 519840299 /nfs/dbraw/zinc/84/02/99/519840299.db2.gz QMCYRJKKCWPQFP-XMMPIXPASA-N 0 0 469.625 6.611 50 30 biogenic JKEARN CC(C)c1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009415323 519840391 /nfs/dbraw/zinc/84/03/91/519840391.db2.gz XFMBKONZRDJMLU-HSZRJFAPSA-N 0 0 485.653 6.386 50 30 JKEARN CCCC(=O)Nc1ccc(/N=C/c2c(O)c(OC)cc(Br)c2Br)cc1 ZINC000009144600 519877500 /nfs/dbraw/zinc/87/75/00/519877500.db2.gz IGNOXLMUUIWRKC-UFFVCSGVSA-N 0 0 470.161 5.415 50 30 JKEARN CCCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)c1 ZINC000002865376 519879149 /nfs/dbraw/zinc/87/91/49/519879149.db2.gz ZANVEJLDDLRTGT-JOCHJYFZSA-N 0 0 480.395 6.948 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000021722953 519883872 /nfs/dbraw/zinc/88/38/72/519883872.db2.gz UAJJDGYVIRNGTM-WINIVTDRSA-N 0 0 471.557 5.782 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000020351696 519893735 /nfs/dbraw/zinc/89/37/35/519893735.db2.gz WZDQJEYJFNJYAF-NQHRYMMQSA-N 0 0 487.596 5.181 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@@H]1c1ccccc1F ZINC000009332135 519927259 /nfs/dbraw/zinc/92/72/59/519927259.db2.gz VTEVKPLKNQIQAR-UDNBHOFDSA-N 0 0 496.626 7.615 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1cccnc1 ZINC000009720991 519927339 /nfs/dbraw/zinc/92/73/39/519927339.db2.gz ABMRPJHZGKAFLR-GTYOFVGBSA-N 0 0 495.623 6.571 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000009085829 519927872 /nfs/dbraw/zinc/92/78/72/519927872.db2.gz BYBNUCJSRXDEHK-AREMUKBSSA-N 0 0 485.455 7.717 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1cccnc1 ZINC000009272301 519928015 /nfs/dbraw/zinc/92/80/15/519928015.db2.gz PQSFPQGKFZKNRY-WBBHLRKXSA-N 0 0 479.624 6.871 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000008450789 519928364 /nfs/dbraw/zinc/92/83/64/519928364.db2.gz RNDFNMJQZQDEQD-ZOYWYXQUSA-N 0 0 478.636 7.476 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000009379906 519928757 /nfs/dbraw/zinc/92/87/57/519928757.db2.gz ASKJNGDXQWJDMC-IPBJYNAHSA-N 0 0 499.054 7.821 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000009273068 519928890 /nfs/dbraw/zinc/92/88/90/519928890.db2.gz PQSFPQGKFZKNRY-XJFCNFDWSA-N 0 0 479.624 6.871 50 30 JKEARN CCCCCC1=C(/C=C\c2ccc(C(=O)OC)cc2)C/C(=C\c2ccc(C(=O)OC)cc2)C1=O ZINC000033708896 519946682 /nfs/dbraw/zinc/94/66/82/519946682.db2.gz HHQWKBOMMCRVSX-BGLPLLCBSA-N 0 0 458.554 6.206 50 30 JKEARN CCCCCCC(=O)Oc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC ZINC000009968668 519958363 /nfs/dbraw/zinc/95/83/63/519958363.db2.gz FICZBCKLMDDXPZ-HKBQPEDESA-N 0 0 483.608 7.398 50 30 JKEARN CCCCCCCC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl ZINC000003039764 519964024 /nfs/dbraw/zinc/96/40/24/519964024.db2.gz PAWZKBMLLHFGSD-HNNXBMFYSA-N 0 0 468.174 6.944 50 30 JKEARN CCCCCCCC(=O)Oc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC ZINC000003622460 519965057 /nfs/dbraw/zinc/96/50/57/519965057.db2.gz REDLBPLWHLVJAA-UHFFFAOYSA-N 0 0 466.574 6.089 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(OC)c1 ZINC000002085390 519973014 /nfs/dbraw/zinc/97/30/14/519973014.db2.gz KZKAEMSTYUFCJP-IBVKSMDESA-N 0 0 496.003 5.290 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1OCC ZINC000002731783 519974150 /nfs/dbraw/zinc/97/41/50/519974150.db2.gz NTBQXOLUUYJVLX-AVRWGWEMSA-N 0 0 481.614 5.088 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 ZINC000003639422 519974308 /nfs/dbraw/zinc/97/43/08/519974308.db2.gz NDUAOCKIQJDTAE-MWTRTKDXSA-N 0 0 457.617 5.059 50 30 JKEARN CCCCCCCCCC(=O)Nc1c2c(nc3ccccc31)N(c1cccc(Cl)c1)CC2 ZINC000068589230 519978095 /nfs/dbraw/zinc/97/80/95/519978095.db2.gz IAPRIKSDBQDKJJ-UHFFFAOYSA-N 0 0 450.026 7.662 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)O[C@H]1CCC[C@H](C)C1 ZINC000033354761 519995008 /nfs/dbraw/zinc/99/50/08/519995008.db2.gz RVMSJWIPPPVQOW-SVBPBHIXSA-N 0 0 465.763 8.266 50 30 JKEARN CCCCCCCCCCCCNc1nc(Cc2ccccc2)nc2cc(OC)c(OC)cc21 ZINC000008417003 520011845 /nfs/dbraw/zinc/01/18/45/520011845.db2.gz ADJHIMMSUWGNJR-UHFFFAOYSA-N 0 0 463.666 7.571 50 30 JKEARN CCCCCCCCCCOC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002062980 520019422 /nfs/dbraw/zinc/01/94/22/520019422.db2.gz PEZGZGHOQHBHKX-SALAOISXSA-N 0 0 473.613 5.563 50 30 JKEARN CCCCCCCCCCN1c2ccccc2Oc2cc(Oc3ccccc3)cc([N+](=O)[O-])c2C1=O ZINC000003622759 520019981 /nfs/dbraw/zinc/01/99/81/520019981.db2.gz WYTBZJRCQKFXFG-UHFFFAOYSA-N 0 0 488.584 8.280 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O ZINC000008448931 520021371 /nfs/dbraw/zinc/02/13/71/520021371.db2.gz FNAXQBOSRGEXKF-UHFFFAOYSA-N 0 0 452.507 5.693 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 ZINC000002062756 520022267 /nfs/dbraw/zinc/02/22/67/520022267.db2.gz VSHISKBQDGDYHX-UHFFFAOYSA-N 0 0 476.400 7.092 50 30 JKEARN CCCCCCCCOC(=O)CN1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000002062904 520038750 /nfs/dbraw/zinc/03/87/50/520038750.db2.gz MKJOGHFFJNFXND-UHFFFAOYSA-N 0 0 455.165 5.800 50 30 JKEARN CCCCCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc21 ZINC000002313170 520038894 /nfs/dbraw/zinc/03/88/94/520038894.db2.gz PYMDEFDWDAOZFY-UHFFFAOYSA-N 0 0 454.408 7.490 50 30 JKEARN CCCCCCCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc21 ZINC000002284994 520039383 /nfs/dbraw/zinc/03/93/83/520039383.db2.gz CHTFKUNZMBMZMZ-UHFFFAOYSA-N 0 0 474.826 7.835 50 30 JKEARN CCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cn3)cc2)cc1 ZINC000033353912 520042838 /nfs/dbraw/zinc/04/28/38/520042838.db2.gz XRDORBKAIVNBHX-UHFFFAOYSA-N 0 0 473.657 8.440 50 30 JKEARN CCCCCCCCOc1ccc(N2C(=O)CS[C@@H]2c2ccc(Br)cc2)cc1 ZINC000033358253 520043283 /nfs/dbraw/zinc/04/32/83/520043283.db2.gz FCCFNJKMSXYTOD-HSZRJFAPSA-N 0 0 462.453 6.967 50 30 JKEARN CCCCCCCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000003228288 520049511 /nfs/dbraw/zinc/04/95/11/520049511.db2.gz QVRVGWJTQPHZTR-UHFFFAOYSA-N 0 0 497.730 6.737 50 30 JKEARN CCCCCCCNC(=O)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000003021394 520055943 /nfs/dbraw/zinc/05/59/43/520055943.db2.gz MPZPWXGJVLOIHN-UHFFFAOYSA-N 0 0 451.386 6.209 50 30 JKEARN CCCCCCCOc1ccc(-c2nc(-c3ccc(C4CCC(CCCCC)CC4)cc3)no2)cc1 ZINC000033354218 520061304 /nfs/dbraw/zinc/06/13/04/520061304.db2.gz FCXGUCUMTFYKNU-UHFFFAOYSA-N 0 0 488.716 9.607 50 30 JKEARN CCCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000002898551 520061729 /nfs/dbraw/zinc/06/17/29/520061729.db2.gz QQBQFGCDOXKDFG-UHFFFAOYSA-N 0 0 469.401 5.769 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(C(F)(F)F)c2)c1=O ZINC000002408922 520071467 /nfs/dbraw/zinc/07/14/67/520071467.db2.gz RXUCKZLOWBKVJV-UHFFFAOYSA-N 0 0 479.506 6.273 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(Cl)c2)c1=O ZINC000002414476 520072061 /nfs/dbraw/zinc/07/20/61/520072061.db2.gz LFUWOXBRXQAULQ-UHFFFAOYSA-N 0 0 459.981 6.216 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(Cl)cc2)c1=O ZINC000002448687 520074956 /nfs/dbraw/zinc/07/49/56/520074956.db2.gz CWXNADUWOBOSQI-UHFFFAOYSA-N 0 0 459.981 5.967 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1 ZINC000009215674 520106303 /nfs/dbraw/zinc/10/63/03/520106303.db2.gz OAUZLVPBLLINTE-RHKYMZEHSA-N 0 0 472.636 5.048 50 30 JKEARN CCCCCCSc1nc2n(n1)[C@H](c1ccc(OC)c(Br)c1)C1C(=O)CCCC1=N2 ZINC000009597325 520109762 /nfs/dbraw/zinc/10/97/62/520109762.db2.gz MALGIQAAEOBHRE-HXUWFJFHSA-N 0 0 491.455 5.744 50 30 JKEARN CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000003644638 520180655 /nfs/dbraw/zinc/18/06/55/520180655.db2.gz ZVQRNHUUULFMMR-UHFFFAOYSA-N 0 0 492.572 5.002 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000002757323 520206471 /nfs/dbraw/zinc/20/64/71/520206471.db2.gz SKHDFBNOYVQELW-HFJWLAOPSA-N 0 0 496.003 5.672 50 30 JKEARN CC/N=C1/S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)N1CC ZINC000033347734 520206780 /nfs/dbraw/zinc/20/67/80/520206780.db2.gz RUCZDWRXGMMDHO-JEQODJBISA-N 0 0 458.414 6.309 50 30 JKEARN CC/N=C1\S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1CC ZINC000009311481 520208064 /nfs/dbraw/zinc/20/80/64/520208064.db2.gz AAYMTICWZHKWOE-XFKFKZEQSA-N 0 0 475.408 5.349 50 30 JKEARN CC/N=C1\S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1CC ZINC000013892791 520208073 /nfs/dbraw/zinc/20/80/73/520208073.db2.gz BVZCPGLETPLIRM-RINAVELBSA-N 0 0 490.379 5.248 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1Br ZINC000002758081 520208335 /nfs/dbraw/zinc/20/83/35/520208335.db2.gz AVCPQZCMALYPMU-HOYKHHGWSA-N 0 0 480.402 5.764 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000002758254 520209118 /nfs/dbraw/zinc/20/91/18/520209118.db2.gz VNRZVQQFZUDSMH-WINIVTDRSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)ccc1OC ZINC000002771966 520209420 /nfs/dbraw/zinc/20/94/20/520209420.db2.gz USMWQQWZNCAKQV-MYUZEXMDSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000002772011 520209475 /nfs/dbraw/zinc/20/94/75/520209475.db2.gz NCKROOSKKDDKQJ-NFQMXDRXSA-N 0 0 475.585 5.327 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br ZINC000002028975 520228774 /nfs/dbraw/zinc/22/87/74/520228774.db2.gz BUMHRTRIVIAUKX-NRFANRHFSA-N 0 0 460.412 5.787 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 ZINC000002055198 520229303 /nfs/dbraw/zinc/22/93/03/520229303.db2.gz LREUVQCTLKLZKJ-OAQYLSRUSA-N 0 0 460.412 5.787 50 30 JKEARN CC1(C)C(=O)N(c2ccc(Cl)cc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1N1CCCCC1 ZINC000021152141 520239902 /nfs/dbraw/zinc/23/99/02/520239902.db2.gz KHLJQUDQVMWMOU-KXMZLSCPSA-N 0 0 454.058 5.935 50 30 JKEARN CC1(C)C(=S)N(c2cccc(C(F)(F)F)c2)/C(=N/c2ccc(Cl)cc2)[C@@H]1N1CCSCC1 ZINC000015861723 520244583 /nfs/dbraw/zinc/24/45/83/520244583.db2.gz GOYJWCNJPQKYFE-KXCSAJJKSA-N 0 0 498.039 6.680 50 30 JKEARN CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2cccc3ccccc32)C1 ZINC000012402108 520253578 /nfs/dbraw/zinc/25/35/78/520253578.db2.gz XSCPXHUMMYPREZ-UHFFFAOYSA-N 0 0 480.564 5.540 50 30 JKEARN CC1(C)CC(=O)C(C(NC(=O)C2CCCCC2)(C(F)(F)F)C(F)(F)F)=C(NCc2ccco2)C1 ZINC000012402114 520253674 /nfs/dbraw/zinc/25/36/74/520253674.db2.gz XZPFHZRTJULGJB-UHFFFAOYSA-N 0 0 494.476 5.572 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(N)=C(C(=O)c1ccccc1)[C@@H]2c1ccccc1Cl ZINC000002151283 520255147 /nfs/dbraw/zinc/25/51/47/520255147.db2.gz GEXKMPWLEVWYOZ-RUZDIDTESA-N 0 0 483.011 6.640 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccccc1Br)OCO4 ZINC000009041404 520255349 /nfs/dbraw/zinc/25/53/49/520255349.db2.gz ILMXPQDGJUMUAM-SFHVURJKSA-N 0 0 478.386 5.817 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016732112 520256800 /nfs/dbraw/zinc/25/68/00/520256800.db2.gz PYCZQXVORGXDPE-AREMUKBSSA-N 0 0 488.559 5.877 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000016044868 520257851 /nfs/dbraw/zinc/25/78/51/520257851.db2.gz PXBWGGNOCHCWAJ-SFHVURJKSA-N 0 0 488.396 6.200 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731505 520258028 /nfs/dbraw/zinc/25/80/28/520258028.db2.gz UNLDNFVFOOHTHQ-SANMLTNESA-N 0 0 488.559 5.877 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3Cl)[nH]c(=O)c1[C@@H]2c1ccncc1 ZINC000009781090 520258016 /nfs/dbraw/zinc/25/80/16/520258016.db2.gz IOOMOJWQEABLFM-LJQANCHMSA-N 0 0 479.005 5.311 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)C1[C@@H]2c1cc(Br)ccc1O ZINC000005110422 520258289 /nfs/dbraw/zinc/25/82/89/520258289.db2.gz MPCAZQCVJGAEFT-LJQANCHMSA-N 0 0 450.332 5.667 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009403642 520258397 /nfs/dbraw/zinc/25/83/97/520258397.db2.gz BZUYHUGHMSEXLR-VWLOTQADSA-N 0 0 490.556 5.734 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016732109 520258456 /nfs/dbraw/zinc/25/84/56/520258456.db2.gz PYCZQXVORGXDPE-SANMLTNESA-N 0 0 488.559 5.877 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(F)cc2)c1 ZINC000020058145 520258655 /nfs/dbraw/zinc/25/86/55/520258655.db2.gz LMMVDMRBAQUWFT-UHFFFAOYSA-N 0 0 473.588 6.378 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c1[C@@H]2c1cccs1 ZINC000016286259 520258937 /nfs/dbraw/zinc/25/89/37/520258937.db2.gz BQSMMSLWMVMLBF-LJQANCHMSA-N 0 0 494.598 5.233 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@H]2c1ccc(Cl)cc1Cl ZINC000008920120 520259516 /nfs/dbraw/zinc/25/95/16/520259516.db2.gz GCLCGUGIXIAFPP-QHCPKHFHSA-N 0 0 455.385 6.546 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000012346883 520259761 /nfs/dbraw/zinc/25/97/61/520259761.db2.gz WOWKMVNIAUZKNE-SANMLTNESA-N 0 0 491.591 5.945 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccc(I)cc1 ZINC000004044589 520259841 /nfs/dbraw/zinc/25/98/41/520259841.db2.gz UGIKICSQIDGECY-JOCHJYFZSA-N 0 0 479.361 6.645 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1ccc(Cl)cc1Cl ZINC000009186733 520260184 /nfs/dbraw/zinc/26/01/84/520260184.db2.gz WDZAACISMSCNDH-FQEVSTJZSA-N 0 0 483.317 6.699 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@@H]2c1ccccc1Cl ZINC000009111079 520260208 /nfs/dbraw/zinc/26/02/08/520260208.db2.gz RYDUUQIVBOTWQE-AREMUKBSSA-N 0 0 456.973 6.793 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccc(-c2nc3ccccc3s2)o1 ZINC000012289588 520260618 /nfs/dbraw/zinc/26/06/18/520260618.db2.gz BMZMHLVWEKTTGM-MUUNZHRXSA-N 0 0 476.601 7.910 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000009353213 520261797 /nfs/dbraw/zinc/26/17/97/520261797.db2.gz XBQVTYWSVCGIGA-SANMLTNESA-N 0 0 491.418 7.450 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1cccnc1 ZINC000004133019 520262082 /nfs/dbraw/zinc/26/20/82/520262082.db2.gz IMKSLXSGJSYQAV-MHZLTWQESA-N 0 0 471.988 6.121 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@@H]1CCCO1)[C@@H]2c1cccs1 ZINC000021722272 520262630 /nfs/dbraw/zinc/26/26/30/520262630.db2.gz SQYHCQIDAQLPHZ-QMHKHESXSA-N 0 0 451.592 5.253 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000009333802 520262712 /nfs/dbraw/zinc/26/27/12/520262712.db2.gz JHOGYESUDWWVTL-SANMLTNESA-N 0 0 498.608 6.608 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018156728 520262725 /nfs/dbraw/zinc/26/27/25/520262725.db2.gz WCUPTPSULLBYOX-AREMUKBSSA-N 0 0 498.608 6.608 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1c(F)cccc1Cl ZINC000009332816 520262842 /nfs/dbraw/zinc/26/28/42/520262842.db2.gz HHVCWYJASYOLDX-SANMLTNESA-N 0 0 474.963 6.936 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccccc1Cl)[C@@H]2c1cccs1 ZINC000021722244 520262883 /nfs/dbraw/zinc/26/28/83/520262883.db2.gz YVUSTHFBSVIKKC-XMMPIXPASA-N 0 0 478.017 7.250 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@@H]1CCCO1)[C@@H]2c1ccc(F)cc1 ZINC000021722178 520263160 /nfs/dbraw/zinc/26/31/60/520263160.db2.gz ZMBXBJMZCDPMEO-UQBPGWFLSA-N 0 0 463.553 5.331 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@@H]2c1ccccc1 ZINC000009482699 520263767 /nfs/dbraw/zinc/26/37/67/520263767.db2.gz XEDURYKMDXKHRE-MUUNZHRXSA-N 0 0 452.554 5.909 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000009504710 520263841 /nfs/dbraw/zinc/26/38/41/520263841.db2.gz HVOBWUIEZLZADO-MUUNZHRXSA-N 0 0 492.063 6.405 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1ccccc1 ZINC000009483086 520263862 /nfs/dbraw/zinc/26/38/62/520263862.db2.gz PTYVVVLPLIEFCF-MHZLTWQESA-N 0 0 455.558 5.212 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@H]2c1ccccc1Cl ZINC000009846566 520264046 /nfs/dbraw/zinc/26/40/46/520264046.db2.gz UXFLIHCXUGTRJJ-NDEPHWFRSA-N 0 0 457.017 7.199 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@@H]2[C@H]1CC=CCC1 ZINC000009483176 520264059 /nfs/dbraw/zinc/26/40/59/520264059.db2.gz BCRFWEFLTAXQDV-HMILPKGGSA-N 0 0 490.047 6.579 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccccc1)[C@@H]2c1ccccc1 ZINC000014605394 520264074 /nfs/dbraw/zinc/26/40/74/520264074.db2.gz CWFIHRDWIKEEHZ-GDLZYMKVSA-N 0 0 465.597 5.619 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@@H]2c1cccs1 ZINC000020503225 520264123 /nfs/dbraw/zinc/26/41/23/520264123.db2.gz YWDITTAGIJBNIV-AREMUKBSSA-N 0 0 457.599 6.003 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@@H]2c1ccccc1 ZINC000021356298 520264286 /nfs/dbraw/zinc/26/42/86/520264286.db2.gz BRSNFHMSFOASPB-XMMPIXPASA-N 0 0 458.587 5.398 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@H]2c1cccs1 ZINC000021722653 520264653 /nfs/dbraw/zinc/26/46/53/520264653.db2.gz RISIXZIJKNSQDZ-QFIPXVFZSA-N 0 0 464.616 5.460 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@@H]2c1ccccc1 ZINC000009483163 520264693 /nfs/dbraw/zinc/26/46/93/520264693.db2.gz ZDKYXOPDRBZXTN-MUUNZHRXSA-N 0 0 486.015 6.595 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4ccc(Cl)cc4Cl)nn3[C@H]2c2ccccc2[N+](=O)[O-])C1 ZINC000012377956 520265432 /nfs/dbraw/zinc/26/54/32/520265432.db2.gz QUGSXIBSLVITKC-FQEVSTJZSA-N 0 0 484.343 5.818 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccccc4)nn3[C@@H]2c2ccccc2Cl)C1 ZINC000020850463 520265570 /nfs/dbraw/zinc/26/55/70/520265570.db2.gz LKWCZYJDOKUFDZ-JOCHJYFZSA-N 0 0 479.005 5.565 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccccc4)nn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000020850085 520265868 /nfs/dbraw/zinc/26/58/68/520265868.db2.gz ALZZXIKGKUHYCJ-JOCHJYFZSA-N 0 0 479.005 5.565 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1 ZINC000009282768 520265999 /nfs/dbraw/zinc/26/59/99/520265999.db2.gz DCCRLASZDYIILK-SVBPBHIXSA-N 0 0 484.983 6.826 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(Cc1nc3ccccc3[nH]1)[C@H]2c1ccc(Cl)cc1 ZINC000009110765 520266111 /nfs/dbraw/zinc/26/61/11/520266111.db2.gz ADEVROAPJFSZBM-NDEPHWFRSA-N 0 0 483.015 7.033 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000009763827 520266130 /nfs/dbraw/zinc/26/61/30/520266130.db2.gz CFQVVLBYUZEOEZ-SXOMAYOGSA-N 0 0 495.535 6.080 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccc(F)cc4)nn3[C@H]2c2ccccc2)C1 ZINC000020850182 520266182 /nfs/dbraw/zinc/26/61/82/520266182.db2.gz VSGKIEWIQBXCKG-QFIPXVFZSA-N 0 0 462.550 5.050 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(-c4ccc(Cl)cc4Cl)nn3[C@H]2c2ccc(O)cc2)C1 ZINC000012377958 520266390 /nfs/dbraw/zinc/26/63/90/520266390.db2.gz ZWLMYXRRGHKPJP-FQEVSTJZSA-N 0 0 455.345 5.616 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@@H]2c2ccc(Br)cc2)C1 ZINC000020850432 520267020 /nfs/dbraw/zinc/26/70/20/520267020.db2.gz LAEJDTQPIYVHKD-OAQYLSRUSA-N 0 0 495.446 5.991 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@@H]2c2cccc([N+](=O)[O-])c2)C1 ZINC000020850373 520267420 /nfs/dbraw/zinc/26/74/20/520267420.db2.gz SCVTUJMXQKAFCY-OAQYLSRUSA-N 0 0 479.537 5.276 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000020850710 520267487 /nfs/dbraw/zinc/26/74/87/520267487.db2.gz SQVWGIYSZOFABV-OAQYLSRUSA-N 0 0 479.537 5.276 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@@H]2c2cccc(Br)c2)C1 ZINC000020850390 520267703 /nfs/dbraw/zinc/26/77/03/520267703.db2.gz YRZOQWIIWCXPPT-OAQYLSRUSA-N 0 0 495.446 5.991 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@@H]2c2ccc(F)cc2)C1 ZINC000020850282 520268176 /nfs/dbraw/zinc/26/81/76/520268176.db2.gz XALNGZLEXFMSFO-OAQYLSRUSA-N 0 0 452.530 5.507 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000020849917 520268424 /nfs/dbraw/zinc/26/84/24/520268424.db2.gz SYRUXKGKNWSLKC-OAQYLSRUSA-N 0 0 495.992 5.790 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000003330732 520269814 /nfs/dbraw/zinc/26/98/14/520269814.db2.gz DYNDQXRJRJYPFO-MUUNZHRXSA-N 0 0 488.414 8.716 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)Nc1ccc3ccccc3c12 ZINC000003017139 520269852 /nfs/dbraw/zinc/26/98/52/520269852.db2.gz YGICZJQAQJKVDG-NDEPHWFRSA-N 0 0 498.966 7.971 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl ZINC000002999200 520270484 /nfs/dbraw/zinc/27/04/84/520270484.db2.gz MYPMTFXENBBYHJ-UHFFFAOYSA-N 0 0 491.027 7.319 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2cccc(Cl)c2)o1 ZINC000003086528 520270769 /nfs/dbraw/zinc/27/07/69/520270769.db2.gz DOGLFLNEFTYNCU-MUUNZHRXSA-N 0 0 453.969 8.063 50 30 JKEARN CCCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000009942530 520271093 /nfs/dbraw/zinc/27/10/93/520271093.db2.gz PGMMPQRQRWRVHM-GOSISDBHSA-N 0 0 458.027 5.906 50 30 JKEARN 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CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 ZINC000019798096 520819501 /nfs/dbraw/zinc/81/95/01/520819501.db2.gz HXHNNSXBXVCMTP-NRFANRHFSA-N 0 0 491.369 5.135 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002057969 520820111 /nfs/dbraw/zinc/82/01/11/520820111.db2.gz KFJZSLWOLHLILZ-DCFHFQCYSA-N 0 0 476.016 6.578 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000022064411 520820141 /nfs/dbraw/zinc/82/01/41/520820141.db2.gz XPCXMXPLAJHIMF-IQGLISFBSA-N 0 0 484.423 6.554 50 30 JKEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000002771993 520820780 /nfs/dbraw/zinc/82/07/80/520820780.db2.gz YZZKBLYWFLVETE-RUZDIDTESA-N 0 0 475.585 5.663 50 30 JKEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001141031 520820809 /nfs/dbraw/zinc/82/08/09/520820809.db2.gz NWWSKWRTDHVZIK-HOYKHHGWSA-N 0 0 467.656 6.437 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003158305 520820840 /nfs/dbraw/zinc/82/08/40/520820840.db2.gz XECRYLXUHGHLIX-QFIPXVFZSA-N 0 0 472.423 5.929 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc3ccccc32)C2=C(CCCC2=O)N1 ZINC000002776081 520821389 /nfs/dbraw/zinc/82/13/89/520821389.db2.gz DBCZEDHFMMPJOD-MHZLTWQESA-N 0 0 453.538 5.430 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000847993 520821419 /nfs/dbraw/zinc/82/14/19/520821419.db2.gz DXFKKXSULLBBRN-CLOONOSVSA-N 0 0 494.429 6.010 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000002834463 520821890 /nfs/dbraw/zinc/82/18/90/520821890.db2.gz SWYKVESLABFPSL-AREMUKBSSA-N 0 0 499.563 5.019 50 30 biogenic JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000848050 520822021 /nfs/dbraw/zinc/82/20/21/520822021.db2.gz NZUTZLJZQQMBTQ-DFBJGRDBSA-N 0 0 465.977 5.606 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000020568794 520822139 /nfs/dbraw/zinc/82/21/39/520822139.db2.gz CSFFIJWOTPSTLA-CLOONOSVSA-N 0 0 467.968 6.040 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781704 520822852 /nfs/dbraw/zinc/82/28/52/520822852.db2.gz FTUZWDGZDCZPJY-BCHFMIIMSA-N 0 0 475.635 5.957 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000035830473 520823070 /nfs/dbraw/zinc/82/30/70/520823070.db2.gz AJDIJQYZAPMCFC-WVMBUTMQSA-N 0 0 484.017 5.485 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000000861194 520823437 /nfs/dbraw/zinc/82/34/37/520823437.db2.gz XAHLYGIIWVMYDA-BTYIYWSLSA-N 0 0 464.389 5.320 50 30 biogenic JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000019848845 520826360 /nfs/dbraw/zinc/82/63/60/520826360.db2.gz ITVBCLIQLYWMMA-DCFHFQCYSA-N 0 0 499.588 5.582 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000022064053 520826496 /nfs/dbraw/zinc/82/64/96/520826496.db2.gz NVTQCWQVFWEODO-WNCULLNHSA-N 0 0 450.538 5.187 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1 ZINC000003098481 520827077 /nfs/dbraw/zinc/82/70/77/520827077.db2.gz IFNMNCBKRJPSOZ-LJAQVGFWSA-N 0 0 479.576 5.977 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019770162 520827130 /nfs/dbraw/zinc/82/71/30/520827130.db2.gz UJNVOARVEZIRFW-QCDSWUKFSA-N 0 0 492.619 5.858 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000853883 520827138 /nfs/dbraw/zinc/82/71/38/520827138.db2.gz BETWZARPZFSNTM-AMGIVPHBSA-N 0 0 484.983 5.840 50 30 JKEARN CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc4cnccc43)c2-c2ccccc2)cc1 ZINC000027534760 520831654 /nfs/dbraw/zinc/83/16/54/520831654.db2.gz QLPIWACQGWSKLW-XBQJKBNESA-N 0 0 493.610 8.509 50 30 JKEARN CC1=C(OS(=O)(=O)c2ccc(Cl)cc2)C(C)(C)[C@H](c2ccc(Br)cc2)OC1=O ZINC000001738675 520841055 /nfs/dbraw/zinc/84/10/55/520841055.db2.gz GSQLQHWXHOVGFS-SFHVURJKSA-N 0 0 485.783 5.406 50 30 JKEARN CCOc1ccc(/C=C2\S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)cc1OC ZINC000002444277 520851306 /nfs/dbraw/zinc/85/13/06/520851306.db2.gz UWKCLEVOAHCHPK-MFOYZWKCSA-N 0 0 456.873 5.658 50 30 JKEARN CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1OC ZINC000012194694 520854288 /nfs/dbraw/zinc/85/42/88/520854288.db2.gz VYYXHNNEMOWMTA-LRULAXNGSA-N 0 0 453.608 5.162 50 30 JKEARN CCCCOc1ccc(/C=N/N=C2/NC(=O)C(Cc3c(Cl)cccc3Cl)S2)cc1 ZINC000012042411 520854864 /nfs/dbraw/zinc/85/48/64/520854864.db2.gz WDZBOEGHXKIZGZ-BBMHEYIBSA-N 0 0 450.391 5.337 50 30 JKEARN CCOc1ccc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc1OCC ZINC000012412111 520855189 /nfs/dbraw/zinc/85/51/89/520855189.db2.gz CGTLGMDFZLLWKB-BIZUNTBRSA-N 0 0 496.563 7.050 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1C ZINC000009370551 520860128 /nfs/dbraw/zinc/86/01/28/520860128.db2.gz YFTXGLIWXRIZEG-RUZDIDTESA-N 0 0 456.542 5.347 50 30 JKEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2Cc2ccccc2)cc1 ZINC000027522365 520860150 /nfs/dbraw/zinc/86/01/50/520860150.db2.gz OSZPWKQTYWWUDL-CSGLMTGXSA-N 0 0 489.597 5.254 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(CC)cc2)c(C)c1 ZINC000009272354 520860562 /nfs/dbraw/zinc/86/05/62/520860562.db2.gz PFJSTLUCCZWABR-MHZLTWQESA-N 0 0 484.596 5.910 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C ZINC000009370824 520862791 /nfs/dbraw/zinc/86/27/91/520862791.db2.gz IWLPRJFUKCPXKW-VWLOTQADSA-N 0 0 474.532 5.487 50 30 JKEARN CCOc1ccc(C(=O)/C=C\C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2C)cc1 ZINC000033396235 520871462 /nfs/dbraw/zinc/87/14/62/520871462.db2.gz QXTKBRKTWDBSQX-TVSHYSSRSA-N 0 0 472.584 7.768 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2)cc1Cl ZINC000016733405 520873817 /nfs/dbraw/zinc/87/38/17/520873817.db2.gz QPMDJRUFSQYJCO-QFIPXVFZSA-N 0 0 457.954 5.132 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccccc2OCC)cc1 ZINC000032943234 520873968 /nfs/dbraw/zinc/87/39/68/520873968.db2.gz ISLGZPOCRUGCEY-UHFFFAOYSA-N 0 0 470.573 5.406 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)cc1OCC ZINC000032943349 520874253 /nfs/dbraw/zinc/87/42/53/520874253.db2.gz MEMQKAGGBLBOHU-UHFFFAOYSA-N 0 0 484.600 5.714 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016700810 520876453 /nfs/dbraw/zinc/87/64/53/520876453.db2.gz BRVRBANEMLASGK-SANMLTNESA-N 0 0 487.552 5.492 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016732894 520878132 /nfs/dbraw/zinc/87/81/32/520878132.db2.gz YKBGZPZWOPHWNK-AHKZPQOWSA-N 0 0 499.563 5.635 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000009086143 520878863 /nfs/dbraw/zinc/87/88/63/520878863.db2.gz CGECWDNVBIDPAF-VWLOTQADSA-N 0 0 473.525 5.102 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009334058 520879443 /nfs/dbraw/zinc/87/94/43/520879443.db2.gz XGQZRFQDPXROAU-HXUWFJFHSA-N 0 0 468.962 5.595 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000009993677 520881879 /nfs/dbraw/zinc/88/18/79/520881879.db2.gz YFNLVFWGWOMXII-AREMUKBSSA-N 0 0 484.596 5.865 50 30 JKEARN CCN(CC)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c1 ZINC000009310313 520882711 /nfs/dbraw/zinc/88/27/11/520882711.db2.gz GNPPUJQEEYAXFK-OVVQPSECSA-N 0 0 468.565 5.357 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 ZINC000009292432 520883717 /nfs/dbraw/zinc/88/37/17/520883717.db2.gz GAEGGBYOSAHPKA-FQEVSTJZSA-N 0 0 452.507 5.081 50 30 JKEARN CCN(CC)c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(OC)c1 ZINC000016678452 520884816 /nfs/dbraw/zinc/88/48/16/520884816.db2.gz ONURHFHXZKTKAP-VEILYXNESA-N 0 0 467.679 6.295 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009236428 520884987 /nfs/dbraw/zinc/88/49/87/520884987.db2.gz PLZQRQXDLJMJRV-FQEVSTJZSA-N 0 0 452.507 5.081 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000016735773 520894375 /nfs/dbraw/zinc/89/43/75/520894375.db2.gz NDNIUBBOEPQBFP-HHHXNRCGSA-N 0 0 485.580 5.961 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458931 520895154 /nfs/dbraw/zinc/89/51/54/520895154.db2.gz HGUZDZDMMHSJHW-XMMPIXPASA-N 0 0 479.504 5.385 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016731772 520895415 /nfs/dbraw/zinc/89/54/15/520895415.db2.gz UCGOPQXJOQPUIT-XMMPIXPASA-N 0 0 463.505 5.685 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009313141 520895561 /nfs/dbraw/zinc/89/55/61/520895561.db2.gz ORCACIHSOQZJSY-PIIWDFAUSA-N 0 0 497.591 5.967 50 30 JKEARN CCCCOc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC)[C@H]3c3ccccc3)C2)cc1 ZINC000009043649 520896168 /nfs/dbraw/zinc/89/61/68/520896168.db2.gz IYMQIBPDNMHHID-QNLPTKCRSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731224 520896710 /nfs/dbraw/zinc/89/67/10/520896710.db2.gz GZHYCIDHGWAPRN-VWLOTQADSA-N 0 0 490.531 5.187 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312512 520896982 /nfs/dbraw/zinc/89/69/82/520896982.db2.gz ORCACIHSOQZJSY-MMTVBGGISA-N 0 0 497.591 5.967 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009354045 520908691 /nfs/dbraw/zinc/90/86/91/520908691.db2.gz XYPHWHDVOYPJQD-PIIWDFAUSA-N 0 0 497.591 5.967 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000009293036 520909320 /nfs/dbraw/zinc/90/93/20/520909320.db2.gz RERIZLTVWAMVMN-WAIKUNEKSA-N 0 0 490.581 5.428 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000009293037 520909683 /nfs/dbraw/zinc/90/96/83/520909683.db2.gz RERIZLTVWAMVMN-MWTRTKDXSA-N 0 0 490.581 5.428 50 30 JKEARN CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3cccc(C#N)c3)nccn2n1 ZINC000046005357 520909919 /nfs/dbraw/zinc/90/99/19/520909919.db2.gz XMNPTEKIZXFAFR-UHFFFAOYSA-N 0 0 457.559 5.178 50 30 JKEARN CCCCOc1ccccc1/C=N/N=C1/NC(=O)C(Cc2c(Cl)cccc2Cl)S1 ZINC000012194719 520911593 /nfs/dbraw/zinc/91/15/93/520911593.db2.gz IOVNYFCQXZWIFU-BBMHEYIBSA-N 0 0 450.391 5.337 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CCC2 ZINC000006162082 520917423 /nfs/dbraw/zinc/91/74/23/520917423.db2.gz GRUHLNLWKAYZGU-SANMLTNESA-N 0 0 460.574 5.481 50 30 JKEARN CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)cc1)C2 ZINC000009805270 520917623 /nfs/dbraw/zinc/91/76/23/520917623.db2.gz CHUUUARDBSYSGD-SMSORMJASA-N 0 0 452.598 7.153 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000005296568 520917797 /nfs/dbraw/zinc/91/77/97/520917797.db2.gz BVDWFQWBUUJGIF-HHHXNRCGSA-N 0 0 475.585 5.456 50 30 JKEARN CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc1 ZINC000009111191 520921468 /nfs/dbraw/zinc/92/14/68/520921468.db2.gz JBHBEXNGSREJNZ-KCWXNJEJSA-N 0 0 455.577 6.651 50 30 JKEARN CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)cc2)cc1 ZINC000009860939 520921999 /nfs/dbraw/zinc/92/19/99/520921999.db2.gz DJRJWBAPCKRWTC-SMSORMJASA-N 0 0 467.613 6.521 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1 ZINC000008916732 520922123 /nfs/dbraw/zinc/92/21/23/520922123.db2.gz ARCLZXQISKCVPB-LJAQVGFWSA-N 0 0 465.597 6.350 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013558 520922234 /nfs/dbraw/zinc/92/22/34/520922234.db2.gz MQNQUGDKJKKGIY-AREMUKBSSA-N 0 0 475.608 5.915 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013562 520922382 /nfs/dbraw/zinc/92/23/82/520922382.db2.gz KQRGOAJARSVCCS-AREMUKBSSA-N 0 0 493.598 6.054 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013556 520922618 /nfs/dbraw/zinc/92/26/18/520922618.db2.gz SWRDCKRWRFXPQK-AREMUKBSSA-N 0 0 475.608 5.915 50 30 JKEARN CCN(CC)c1ccc([C@H]2C3C(=O)CCCC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000009861346 520923170 /nfs/dbraw/zinc/92/31/70/520923170.db2.gz XRYRVXBUKOPLDD-LJAQVGFWSA-N 0 0 465.597 6.354 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004042358 520923297 /nfs/dbraw/zinc/92/32/97/520923297.db2.gz COPJFBXIZLFLML-MHZLTWQESA-N 0 0 472.629 5.880 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3c(ccc4ccccc43)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000001445924 520923556 /nfs/dbraw/zinc/92/35/56/520923556.db2.gz BFVDFZIKBBKTIB-KPURRNSFSA-N 0 0 462.593 7.237 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000016294172 520923648 /nfs/dbraw/zinc/92/36/48/520923648.db2.gz VRGKTSHGUKMGRB-IBVKSMDESA-N 0 0 462.565 5.207 50 30 JKEARN CCN(CC)c1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000009781097 520923962 /nfs/dbraw/zinc/92/39/62/520923962.db2.gz YXNAETYQXMWOCR-DEOSSOPVSA-N 0 0 459.619 5.439 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013555 520924121 /nfs/dbraw/zinc/92/41/21/520924121.db2.gz SWRDCKRWRFXPQK-SANMLTNESA-N 0 0 475.608 5.915 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000012411786 520924492 /nfs/dbraw/zinc/92/44/92/520924492.db2.gz ZMRAMRAQNCUELB-WTYVLRPYSA-N 0 0 463.581 6.632 50 30 JKEARN CCOC(=O)N1CCc2c(sc(/N=C/c3cccc(F)c3)c2C(=O)Nc2ccccc2OC)C1 ZINC000009907624 520970259 /nfs/dbraw/zinc/97/02/59/520970259.db2.gz BUINYZVXJKDVSK-MZJWZYIUSA-N 0 0 481.549 5.413 50 30 JKEARN CC1CC[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)CC1 ZINC000020649544 521023427 /nfs/dbraw/zinc/02/34/27/521023427.db2.gz QXYZDJUDJLYPHT-UUYOSTAYSA-N 0 0 468.347 5.749 50 30 JKEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCc2csc(C)n2)cc1 ZINC000008988256 521028201 /nfs/dbraw/zinc/02/82/01/521028201.db2.gz NRMKNIVJMPSKPQ-UHFFFAOYSA-N 0 0 495.626 5.246 50 30 JKEARN CCCC[C@@H](CC)CNC(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc32)cc1 ZINC000022656318 521034721 /nfs/dbraw/zinc/03/47/21/521034721.db2.gz BQALDZRCHZATLQ-OAHLLOKOSA-N 0 0 471.399 5.164 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000008590158 521068327 /nfs/dbraw/zinc/06/83/27/521068327.db2.gz QKRCYNFKJWLIMU-UHFFFAOYSA-N 0 0 475.467 5.908 50 30 JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O)c1ccccc1 ZINC000011869181 521084727 /nfs/dbraw/zinc/08/47/27/521084727.db2.gz PPJPEIKHGDMJLV-UMMPJKARSA-N 0 0 490.508 5.012 50 30 biogenic JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O)c1ccccc1 ZINC000011869857 521085179 /nfs/dbraw/zinc/08/51/79/521085179.db2.gz DJQQETVRUSETAC-IYVASWNSSA-N 0 0 490.508 5.012 50 30 biogenic JKEARN CCOC(=O)C([C@H](Cc1c2ccccc2nc2ccccc21)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] ZINC000016682137 521087032 /nfs/dbraw/zinc/08/70/32/521087032.db2.gz SYUQWLRLASFBGY-QDPGVEIFSA-N 0 0 495.535 5.538 50 30 JKEARN CCOC(=O)C([C@@H](Cc1c2ccccc2nc2ccccc21)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] ZINC000016682135 521088352 /nfs/dbraw/zinc/08/83/52/521088352.db2.gz SYUQWLRLASFBGY-NEKDWFFYSA-N 0 0 495.535 5.538 50 30 JKEARN CCOc1ccc(NC(=O)c2c3c(sc2/N=C/c2ccc(OC)cc2)C[C@H](C(C)(C)C)CC3)cc1 ZINC000009907667 521112825 /nfs/dbraw/zinc/11/28/25/521112825.db2.gz VATZSWJMRDQQGI-UZOOHMMHSA-N 0 0 490.669 7.309 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccccc2C)C1=O ZINC000002308113 521117241 /nfs/dbraw/zinc/11/72/41/521117241.db2.gz GEXUWVDTFAUNLZ-KVZWLNNISA-N 0 0 458.425 5.782 50 30 JKEARN CCCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000009379708 521117952 /nfs/dbraw/zinc/11/79/52/521117952.db2.gz QLGNLOPKJYYHQI-YPIVDVRTSA-N 0 0 458.631 5.930 50 30 JKEARN CCOc1ccc(NC(=O)c2sc3c(c2N)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1 ZINC000009969660 521120769 /nfs/dbraw/zinc/12/07/69/521120769.db2.gz TWGLRAANCLBHOC-HXUWFJFHSA-N 0 0 494.016 6.199 50 30 JKEARN CCOc1ccc(NC(=O)c2sc3c(c2N)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N3)cc1 ZINC000009404413 521122081 /nfs/dbraw/zinc/12/20/81/521122081.db2.gz TWGLRAANCLBHOC-FQEVSTJZSA-N 0 0 494.016 6.199 50 30 JKEARN CCOc1ccc(NC2=CC(=C3C=CC(=O)C(OC)=C3)C=C(OCC)c3c(C)oc(C)c32)cc1 ZINC000009236241 521125099 /nfs/dbraw/zinc/12/50/99/521125099.db2.gz XJSKTYLIFXAEII-VXPUYCOJSA-N 0 0 459.542 6.105 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000008986538 521167954 /nfs/dbraw/zinc/16/79/54/521167954.db2.gz LDHPDNDMFBVXGY-JMQGSBJISA-N 0 0 491.418 7.304 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000009934347 521168509 /nfs/dbraw/zinc/16/85/09/521168509.db2.gz JHZVPMIYTYYROO-URAOTHONSA-N 0 0 482.580 6.014 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1cccs1 ZINC000009428561 521168703 /nfs/dbraw/zinc/16/87/03/521168703.db2.gz LXJJASRGEPERHA-XRHLQHRESA-N 0 0 458.583 6.067 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000000681744 521168743 /nfs/dbraw/zinc/16/87/43/521168743.db2.gz QGTUTWVBNRBCJB-MMTVBGGISA-N 0 0 467.525 5.905 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)c(OC)c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000009300308 521168758 /nfs/dbraw/zinc/16/87/58/521168758.db2.gz XYQBTTPRQOWRMS-WKRVVKTRSA-N 0 0 496.607 6.323 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000008753321 521168779 /nfs/dbraw/zinc/16/87/79/521168779.db2.gz VXIAOUMLMFQQOR-NGOKVRLYSA-N 0 0 456.973 6.651 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc2c(c1)OCO2 ZINC000009861259 521168827 /nfs/dbraw/zinc/16/88/27/521168827.db2.gz JJCCOJTXKDVGQL-OLILMLBXSA-N 0 0 466.537 5.726 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1c(F)cccc1Cl ZINC000009779456 521168843 /nfs/dbraw/zinc/16/88/43/521168843.db2.gz CEHFBIFACILYKE-WRHNGFHOSA-N 0 0 474.963 6.790 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000013686401 521168916 /nfs/dbraw/zinc/16/89/16/521168916.db2.gz SOXDKTRJTYBWJG-WRONEBCDSA-N 0 0 486.999 6.659 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc(Cl)c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000009302038 521169487 /nfs/dbraw/zinc/16/94/87/521169487.db2.gz LXWUTJPNYQRFIK-PBBNMVCDSA-N 0 0 471.000 6.959 50 30 JKEARN CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(NC(=O)CC)c3)cc2)c1 ZINC000009427718 521222052 /nfs/dbraw/zinc/22/20/52/521222052.db2.gz UALRNGFLSYPMQY-YTEMWHBBSA-N 0 0 480.564 6.176 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000035973761 521235902 /nfs/dbraw/zinc/23/59/02/521235902.db2.gz MXVLQFLCMMMBMC-YXLNAYJUSA-N 0 0 459.586 5.789 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000035973809 521236356 /nfs/dbraw/zinc/23/63/56/521236356.db2.gz PFBXIVZMFILUQU-BYKKXRHASA-N 0 0 489.612 5.797 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013714 521236413 /nfs/dbraw/zinc/23/64/13/521236413.db2.gz MKXDHZVCUUNPHH-KPURRNSFSA-N 0 0 496.582 6.225 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009313131 521237955 /nfs/dbraw/zinc/23/79/55/521237955.db2.gz NIDZMDXXMBYRHD-WXTAPIANSA-N 0 0 469.537 5.187 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009375175 521238644 /nfs/dbraw/zinc/23/86/44/521238644.db2.gz HYRYAQSKXRJVNX-RUZDIDTESA-N 0 0 481.589 5.043 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000009374196 521238670 /nfs/dbraw/zinc/23/86/70/521238670.db2.gz GXRAPAYCOIWALB-DNOBIOAJSA-N 0 0 499.563 5.196 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009425098 521238698 /nfs/dbraw/zinc/23/86/98/521238698.db2.gz CIBNJOCWQWLFJP-UZTOHYMASA-N 0 0 483.564 5.230 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2)cc1OC ZINC000001076929 521240344 /nfs/dbraw/zinc/24/03/44/521240344.db2.gz BQHPUUQBTIQNJQ-AFJIDDCJSA-N 0 0 470.569 6.082 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2[N+](=O)[O-])cc1OC ZINC000001123128 521240666 /nfs/dbraw/zinc/24/06/66/521240666.db2.gz MVTSUPSOFALPJQ-XDBZFTIUSA-N 0 0 485.540 5.982 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000008430613 521241279 /nfs/dbraw/zinc/24/12/79/521241279.db2.gz OCQMKFXHMRZTPR-FWUCURJTSA-N 0 0 482.624 7.197 50 30 JKEARN CCOc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009415302 521248519 /nfs/dbraw/zinc/24/85/19/521248519.db2.gz PCJQNDFRZUNYMA-NRFANRHFSA-N 0 0 459.571 5.025 50 30 JKEARN CCCC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccccc2C)C1=O ZINC000009379926 521252599 /nfs/dbraw/zinc/25/25/99/521252599.db2.gz GEXUWVDTFAUNLZ-AXMNZLFYSA-N 0 0 458.425 5.782 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OCc3ccc(OC)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009435011 521265877 /nfs/dbraw/zinc/26/58/77/521265877.db2.gz RDROELCEGZTAGT-SANMLTNESA-N 0 0 475.585 5.441 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009361157 521266234 /nfs/dbraw/zinc/26/62/34/521266234.db2.gz PLALODIVXOOUTN-DEOSSOPVSA-N 0 0 454.482 5.318 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009282344 521266406 /nfs/dbraw/zinc/26/64/06/521266406.db2.gz VDFRNHZRLXFZOW-VWLOTQADSA-N 0 0 472.541 5.046 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009244255 521268253 /nfs/dbraw/zinc/26/82/53/521268253.db2.gz MJKREVRXYIFGTH-VWLOTQADSA-N 0 0 484.508 5.326 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001429661 521269439 /nfs/dbraw/zinc/26/94/39/521269439.db2.gz LZXPJBUOZXSAEQ-HXUWFJFHSA-N 0 0 474.626 6.061 50 30 JKEARN CCOC(=O)C([C@H](Cc1c2ccccc2nc2ccccc21)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] ZINC000016682138 521272573 /nfs/dbraw/zinc/27/25/73/521272573.db2.gz SYUQWLRLASFBGY-LXFBAYGMSA-N 0 0 495.535 5.538 50 30 JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)C2=O)c1ccccc1 ZINC000009209917 521273458 /nfs/dbraw/zinc/27/34/58/521273458.db2.gz LEAQOAKAPAXKBC-BAEZMWPQSA-N 0 0 456.494 5.551 50 30 JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)c1ccccc1 ZINC000011869272 521273822 /nfs/dbraw/zinc/27/38/22/521273822.db2.gz AMBGQTASRFMHAR-IGSWSUAKSA-N 0 0 452.865 5.779 50 30 JKEARN CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000015015665 521296402 /nfs/dbraw/zinc/29/64/02/521296402.db2.gz UCMMCEDQQRNFBU-MOSHPQCFSA-N 0 0 453.361 5.893 50 30 JKEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(OC(F)(F)F)c4)CC3)c2c1 ZINC000065034400 521308092 /nfs/dbraw/zinc/30/80/92/521308092.db2.gz NKIODYNQMVPLDZ-UHFFFAOYSA-N 0 0 484.478 5.259 50 30 JKEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c2c1 ZINC000065034396 521308765 /nfs/dbraw/zinc/30/87/65/521308765.db2.gz LMMRXLCCYRBPLE-UHFFFAOYSA-N 0 0 468.479 5.379 50 30 JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccccc3F)C4=O)c2c1 ZINC000009281864 521309831 /nfs/dbraw/zinc/30/98/31/521309831.db2.gz MIHDHKRDLORUES-MSXFZWOLSA-N 0 0 458.441 6.114 50 30 JKEARN CCOC(=O)[C@]1(CCC#N)C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc2ccccc2c1 ZINC000002144372 521353628 /nfs/dbraw/zinc/35/36/28/521353628.db2.gz UPHSTHZWRBJEOQ-UHSQPCAPSA-N 0 0 453.538 5.842 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NC(C)c4ccc(OC)c(OC)c4)c3c2C1 ZINC000033622380 521367155 /nfs/dbraw/zinc/36/71/55/521367155.db2.gz VXFABPRHRWMLAD-PYWPZVNCSA-N 0 0 452.624 6.086 50 30 JKEARN CCOC(=O)c1c(C)c(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000002217961 521384387 /nfs/dbraw/zinc/38/43/87/521384387.db2.gz CKZVSYKLSYHPJY-UHFFFAOYSA-N 0 0 450.947 5.734 50 30 JKEARN CCCc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 ZINC000021722805 521408956 /nfs/dbraw/zinc/40/89/56/521408956.db2.gz ITFXVIWOJBJBBS-SANMLTNESA-N 0 0 462.571 5.601 50 30 JKEARN CCCN(/C=N/c1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccco1)CCC ZINC000009763071 521412293 /nfs/dbraw/zinc/41/22/93/521412293.db2.gz CCQSJOOHKWMXDQ-DFKUXCBWSA-N 0 0 450.586 7.117 50 30 JKEARN CCOC(=O)c1c(NC2=CC(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3)C2)sc2c1CCCC2 ZINC000001080036 521412261 /nfs/dbraw/zinc/41/22/61/521412261.db2.gz YEZSYUIPTOZLDR-KNQAVFIVSA-N 0 0 467.587 5.035 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000009860893 521413639 /nfs/dbraw/zinc/41/36/39/521413639.db2.gz PPWMUQZDTAQAON-SANMLTNESA-N 0 0 460.555 5.136 50 30 JKEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009424814 521415047 /nfs/dbraw/zinc/41/50/47/521415047.db2.gz BZJWCWQXWDUQKB-XHCCPWGMSA-N 0 0 483.564 5.230 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(CC)c3c(c1C#N)CCCC3)CCCC2 ZINC000012249722 521417228 /nfs/dbraw/zinc/41/72/28/521417228.db2.gz SMFRDRLIHAMTPJ-UHFFFAOYSA-N 0 0 483.659 5.242 50 30 JKEARN CCOC(=O)c1c2ccc(Br)c(OCc3ccccc3C#N)c2sc1NC(C)=O ZINC000033113664 521420528 /nfs/dbraw/zinc/42/05/28/521420528.db2.gz VKIJAZRUUOCWDH-UHFFFAOYSA-N 0 0 473.348 5.250 50 30 JKEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009424815 521425084 /nfs/dbraw/zinc/42/50/84/521425084.db2.gz BZJWCWQXWDUQKB-WINIVTDRSA-N 0 0 483.564 5.230 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)o2)cc1 ZINC000009892653 521459467 /nfs/dbraw/zinc/45/94/67/521459467.db2.gz GULVDJIHXPHPIU-XDHOZWIPSA-N 0 0 487.364 6.322 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(C=NNc3ccc(I)cc3)o2)cc1 ZINC000012363900 521459638 /nfs/dbraw/zinc/45/96/38/521459638.db2.gz DAAUIIPLTWHWOM-LPYMAVHISA-N 0 0 460.271 5.174 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 ZINC000001012422 521463594 /nfs/dbraw/zinc/46/35/94/521463594.db2.gz QRECPYKRXRNFJZ-VPOOIEGGSA-N 0 0 464.568 5.841 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2C)cc1 ZINC000002167711 521463764 /nfs/dbraw/zinc/46/37/64/521463764.db2.gz YBPPCVPFKWGZEV-FZVXQAMESA-N 0 0 497.576 5.548 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2C)cc1 ZINC000002165306 521463908 /nfs/dbraw/zinc/46/39/08/521463908.db2.gz DCIJEMCXPZNAGX-USPLRNBBSA-N 0 0 473.598 5.813 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000009085972 521482435 /nfs/dbraw/zinc/48/24/35/521482435.db2.gz PHKWOWOJFKDCHY-QFIPXVFZSA-N 0 0 461.901 5.300 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1cccc(OC)c1)NCCc1c[nH]c2ccccc12 ZINC000032943225 521513796 /nfs/dbraw/zinc/51/37/96/521513796.db2.gz ZABZWBCJUWYRRS-UHFFFAOYSA-N 0 0 456.546 5.016 50 30 biogenic JKEARN CCN1C(=O)/C(=C\C=C2/Sc3c(ccc4ccccc34)N2CC)S/C1=N/c1ccccc1Cl ZINC000009082921 521514781 /nfs/dbraw/zinc/51/47/81/521514781.db2.gz LIKDLVVQWITXJD-MVIJHZAWSA-N 0 0 492.069 7.434 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 ZINC000009428427 521522159 /nfs/dbraw/zinc/52/21/59/521522159.db2.gz ZRWPDYNWCULHMA-NMLDKSGZSA-N 0 0 455.889 5.339 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000012412080 521523094 /nfs/dbraw/zinc/52/30/94/521523094.db2.gz VCPWUCVZNWDMFU-NMLDKSGZSA-N 0 0 488.343 5.488 50 30 JKEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984400 521534264 /nfs/dbraw/zinc/53/42/64/521534264.db2.gz NFWOVMXWZHASQQ-UHFFFAOYSA-N 0 0 485.920 5.306 50 30 JKEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984427 521535195 /nfs/dbraw/zinc/53/51/95/521535195.db2.gz MISXBZGBYQOWCR-UHFFFAOYSA-N 0 0 479.529 5.269 50 30 JKEARN CCN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1 ZINC000020470062 521541445 /nfs/dbraw/zinc/54/14/45/521541445.db2.gz MHYXNBSIQMFQCB-JYFOCSDGSA-N 0 0 461.197 5.583 50 30 JKEARN CCN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 ZINC000012504585 521541883 /nfs/dbraw/zinc/54/18/83/521541883.db2.gz MHYXNBSIQMFQCB-MJZABRMRSA-N 0 0 461.197 5.583 50 30 JKEARN CCOc1ccccc1NC(=O)c1c2c(sc1/N=C/c1cc(OC)c(OC)cc1OC)CCCC2 ZINC000015945607 521549930 /nfs/dbraw/zinc/54/99/30/521549930.db2.gz VWGCJXQBRXRSPF-LQKURTRISA-N 0 0 494.613 6.054 50 30 JKEARN CCOc1ccccc1NC(=O)c1c2c(sc1/N=C/c1ccc(OC)c(OC)c1OC)CCCC2 ZINC000015945609 521550803 /nfs/dbraw/zinc/55/08/03/521550803.db2.gz CNBVQSVMEXFBCI-LQKURTRISA-N 0 0 494.613 6.054 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000016393599 521578798 /nfs/dbraw/zinc/57/87/98/521578798.db2.gz RNPNUNCJAQVLDQ-UZTOHYMASA-N 0 0 499.636 5.851 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2 ZINC000016293977 521579769 /nfs/dbraw/zinc/57/97/69/521579769.db2.gz OTKKHMJWTKMUBZ-NIYFSFCBSA-N 0 0 463.549 5.538 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc(Cl)cc3)nn21 ZINC000009856581 521580800 /nfs/dbraw/zinc/58/08/00/521580800.db2.gz HGNNXGBPBJBYNA-JOCHJYFZSA-N 0 0 466.994 5.645 50 30 JKEARN CCOc1ccccc1[C@@H]1CC(=O)C2C(=Nc3ccccc3N(C(=O)CC)[C@@H]2c2ccc(OC)cc2)C1 ZINC000000681808 521581564 /nfs/dbraw/zinc/58/15/64/521581564.db2.gz ATPUWYIQMHFFMZ-JCOAXYOVSA-N 0 0 496.607 6.405 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000016393601 521590450 /nfs/dbraw/zinc/59/04/50/521590450.db2.gz RNPNUNCJAQVLDQ-PPHZAIPVSA-N 0 0 499.636 5.851 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(C(C)C)cc2)c(C)n1 ZINC000032972915 521650627 /nfs/dbraw/zinc/65/06/27/521650627.db2.gz JABXTCDXTPWKPL-UHFFFAOYSA-N 0 0 477.609 5.140 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(Br)c2)c(C)n1 ZINC000032973106 521650799 /nfs/dbraw/zinc/65/07/99/521650799.db2.gz AXIGXSVRUSUAQH-UHFFFAOYSA-N 0 0 488.817 5.416 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(OCC)cc2)c(C)n1 ZINC000032972762 521650924 /nfs/dbraw/zinc/65/09/24/521650924.db2.gz ZALJTQIBOCHKRT-UHFFFAOYSA-N 0 0 475.637 5.696 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000002829850 521709662 /nfs/dbraw/zinc/70/96/62/521709662.db2.gz GFHDNHMPNXAMIZ-QHCPKHFHSA-N 0 0 481.614 5.002 50 30 biogenic JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002993905 521709694 /nfs/dbraw/zinc/70/96/94/521709694.db2.gz SOTPHDAWMWIEOH-GAJHUEQPSA-N 0 0 498.626 5.314 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002788600 521709885 /nfs/dbraw/zinc/70/98/85/521709885.db2.gz VQHRFYRDEJODMX-FQRUVTKNSA-N 0 0 495.616 5.492 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1 ZINC000002779895 521710160 /nfs/dbraw/zinc/71/01/60/521710160.db2.gz CXLBAKWDCNLGON-GJZUVCINSA-N 0 0 461.627 5.653 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 ZINC000019798818 521710195 /nfs/dbraw/zinc/71/01/95/521710195.db2.gz KXODFQBUPQHIPJ-UZUQRXQVSA-N 0 0 469.628 5.112 50 30 JKEARN COc1c(Br)cc(Cl)cc1/C=C1\S/C(=N/c2ccc(C)c(Cl)c2)NC1=O ZINC000016267781 521777744 /nfs/dbraw/zinc/77/77/44/521777744.db2.gz YCIAVIFYUJOLPL-UUASQNMZSA-N 0 0 472.191 5.965 50 30 JKEARN CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1 ZINC000036611450 521791654 /nfs/dbraw/zinc/79/16/54/521791654.db2.gz NMICLFGTZSZCLB-YSURURNPSA-N 0 0 497.791 6.665 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000009983390 521802207 /nfs/dbraw/zinc/80/22/07/521802207.db2.gz JIAOPXFIFWQQFB-QFIPXVFZSA-N 0 0 488.625 6.307 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000009982698 521802944 /nfs/dbraw/zinc/80/29/44/521802944.db2.gz FTJOKJLTVQMJGO-GAJHUEQPSA-N 0 0 467.656 5.957 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccc(C)n2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009984613 521803196 /nfs/dbraw/zinc/80/31/96/521803196.db2.gz SDRWTFFWHKHAQM-QHCPKHFHSA-N 0 0 495.714 6.369 50 30 JKEARN COC(=O)c1cc(C(=O)Nc2cc(Cl)c([C@H](C#N)c3ccc(Cl)cc3)cc2C)cc([N+](=O)[O-])c1 ZINC000002865427 521814604 /nfs/dbraw/zinc/81/46/04/521814604.db2.gz BMBBFDJBNKMQAZ-HXUWFJFHSA-N 0 0 498.322 5.904 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1ccccc1Br)NCCc1c(C)nn(CC)c1C ZINC000032973339 521850770 /nfs/dbraw/zinc/85/07/70/521850770.db2.gz DAJKOXXBQCBHON-UHFFFAOYSA-N 0 0 496.453 5.285 50 30 JKEARN CCc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccc(Cl)cc2)S1(=O)=O ZINC000020575760 521851216 /nfs/dbraw/zinc/85/12/16/521851216.db2.gz QVIRNZUUNMXCPW-MOSHPQCFSA-N 0 0 458.992 5.450 50 30 JKEARN COc1c2c(cc3c1[C@@H](C#CCN1c4ccccc4Sc4ccccc41)N(C)CC3)OCO2 ZINC000020411811 521885982 /nfs/dbraw/zinc/88/59/82/521885982.db2.gz DTZOGFSUESRHCE-OAQYLSRUSA-N 0 0 456.567 5.259 50 30 biogenic JKEARN CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2cc(C)ccc2C(C)C)c(Cl)c1 ZINC000009957659 521929811 /nfs/dbraw/zinc/92/98/11/521929811.db2.gz MUYSOCQXOYZCGB-BRJLIKDPSA-N 0 0 454.423 5.311 50 30 JKEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 ZINC000009419504 521936497 /nfs/dbraw/zinc/93/64/97/521936497.db2.gz PDMSQGCFXIOEBJ-IMRQLAEWSA-N 0 0 491.499 6.427 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3cccc4ccccc43)NC2=O)cc(Br)c1OCC#N ZINC000002751537 521952764 /nfs/dbraw/zinc/95/27/64/521952764.db2.gz UMWHDSITOKNIEV-DEDYPNTBSA-N 0 0 494.370 5.405 50 30 JKEARN COc1cc(/C=C2\N=C(SC)SC2=O)cc(Br)c1OCc1ccccc1 ZINC000002882723 521965005 /nfs/dbraw/zinc/96/50/05/521965005.db2.gz BBHQVWLCMAPUFD-DHDCSXOGSA-N 0 0 450.379 5.370 50 30 JKEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+](CC(C)C)CC(C)C)C2=O)cc(OC)c1OC ZINC000020646966 521966335 /nfs/dbraw/zinc/96/63/35/521966335.db2.gz YGUBUMAEEUALAD-YVNNLAQVSA-N 0 0 469.578 5.148 50 30 JKEARN COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)c(Br)cc1OC(C)=O ZINC000015016590 521966876 /nfs/dbraw/zinc/96/68/76/521966876.db2.gz NHPYAMHXVWNWFC-PXNMLYILSA-N 0 0 478.389 5.287 50 30 JKEARN COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccccc1Cl ZINC000002237921 521977355 /nfs/dbraw/zinc/97/73/55/521977355.db2.gz VEUXQASRKMWWID-JJFYIABZSA-N 0 0 487.802 7.020 50 30 JKEARN COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccc(F)cc1 ZINC000004196386 521977868 /nfs/dbraw/zinc/97/78/68/521977868.db2.gz HNKLNSDZADXJBE-JJFYIABZSA-N 0 0 471.347 6.505 50 30 JKEARN COc1cc(/C=N/N(c2ccccc2)c2ccccc2)c(Br)cc1OCc1ccccc1 ZINC000004196427 521983729 /nfs/dbraw/zinc/98/37/29/521983729.db2.gz JZOWULOXINNCJB-VUTHCHCSSA-N 0 0 487.397 7.209 50 30 JKEARN COc1cc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(C)c(C)c3)S2)ccc1OCc1ccccc1 ZINC000012042413 521986608 /nfs/dbraw/zinc/98/66/08/521986608.db2.gz PSKZZRQGLJFEFF-PWDRKSFLSA-N 0 0 473.598 5.055 50 30 JKEARN COc1cc(/C=N/N=C(c2ccccc2)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003112005 521987373 /nfs/dbraw/zinc/98/73/73/521987373.db2.gz TVQOCNCHCKSVTL-MTDXEUNCSA-N 0 0 496.479 6.175 50 30 JKEARN COc1cc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)ccc1OCc1ccccc1 ZINC000011690606 521987761 /nfs/dbraw/zinc/98/77/61/521987761.db2.gz DOVQQILHVLSGKT-WVOIHLJESA-N 0 0 487.625 5.562 50 30 JKEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Br)cc1 ZINC000013894190 521993479 /nfs/dbraw/zinc/99/34/79/521993479.db2.gz NZQLBDXIOXDKHO-YDZHTSKRSA-N 0 0 456.296 5.391 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3s2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000009296481 521995292 /nfs/dbraw/zinc/99/52/92/521995292.db2.gz BDFWCGUATAKYNK-WSDLNYQXSA-N 0 0 465.447 5.360 50 30 JKEARN COc1cc(C=NN2C(=S)N=NC2c2ccccc2Cl)ccc1OCc1ccccc1 ZINC000009320431 522001150 /nfs/dbraw/zinc/00/11/50/522001150.db2.gz QQYKUODHMSCRNT-AFUMVMLFSA-N 0 0 450.951 5.357 50 30 JKEARN COc1cc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N2CCOCC2)c(OC)cc1Cl ZINC000008637142 522012523 /nfs/dbraw/zinc/01/25/23/522012523.db2.gz TXVJZQLHORJIKQ-IMVLJIQESA-N 0 0 477.070 6.152 50 30 JKEARN COC(=O)c1ccc(COc2ccccc2C=CC(=O)c2ccc(NC3=NCCCS3)cc2)cc1 ZINC000009562769 522045275 /nfs/dbraw/zinc/04/52/75/522045275.db2.gz SQGNDBKZNCFDNK-DTQAZKPQSA-N 0 0 486.593 5.853 50 30 JKEARN COC(=O)c1ccc(COc2ccccc2/C=C\C(=O)c2ccc(Br)cc2)cc1 ZINC000033704123 522046899 /nfs/dbraw/zinc/04/68/99/522046899.db2.gz MJIKNLLZFGCURY-QINSGFPZSA-N 0 0 451.316 5.711 50 30 JKEARN CN(C)c1cc(Cl)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] ZINC000006077103 522122611 /nfs/dbraw/zinc/12/26/11/522122611.db2.gz DKNGSSIZMDFYCI-SANMLTNESA-N 0 0 475.976 6.777 50 30 JKEARN CN(C)c1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCc2ccccc2C#N)cc1 ZINC000033498822 522132366 /nfs/dbraw/zinc/13/23/66/522132366.db2.gz GGUAWHIRVGVNNH-FXBPSFAMSA-N 0 0 459.549 6.016 50 30 JKEARN CN(C)c1ccc(/C=N/c2nnc(/C(=C/c3ccc(N(C)C)cc3)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000015219127 522135239 /nfs/dbraw/zinc/13/52/39/522135239.db2.gz RUZYELKVEURXJA-KWCUBGNDSA-N 0 0 498.612 5.918 50 30 JKEARN CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Br)c2)cc1 ZINC000015979723 522137720 /nfs/dbraw/zinc/13/77/20/522137720.db2.gz VJYCAFVCJFOLHC-JVWAILMASA-N 0 0 490.357 6.140 50 30 JKEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc3c(c1)C[C@@H](C)O3)O2 ZINC000016741298 522178180 /nfs/dbraw/zinc/17/81/80/522178180.db2.gz PAJJVJNBGSYVCX-LNIIIOKPSA-N 0 0 478.504 5.266 50 30 JKEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cn(-c3ccccc3)nc1-c1ccc(OC)cc1C)O2 ZINC000016741295 522178679 /nfs/dbraw/zinc/17/86/79/522178679.db2.gz GWPGLTWHFBPZPZ-MYYYXRDXSA-N 0 0 466.493 5.259 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F ZINC000033930717 522236979 /nfs/dbraw/zinc/23/69/79/522236979.db2.gz QCZJTGCLIZURTA-TUZCJGOLSA-N 0 0 493.575 5.546 50 30 JKEARN CN(C)c1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009780973 522250259 /nfs/dbraw/zinc/25/02/59/522250259.db2.gz CTRMAKQYLMDLJF-OAQYLSRUSA-N 0 0 458.587 5.105 50 30 JKEARN CC[C@@H](C)Oc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1Cl ZINC000009311728 522260951 /nfs/dbraw/zinc/26/09/51/522260951.db2.gz IENIWZZJMFQMTK-JDAJCMJVSA-N 0 0 455.794 6.716 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC ZINC000000654519 522307035 /nfs/dbraw/zinc/30/70/35/522307035.db2.gz JOYLWBIQCXWMIO-UHFFFAOYSA-N 0 0 488.422 5.440 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccc(F)cc1 ZINC000001156834 522308556 /nfs/dbraw/zinc/30/85/56/522308556.db2.gz VXYHFBBTFWWKHE-UHFFFAOYSA-N 0 0 482.935 6.195 50 30 JKEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccccc1F ZINC000000980598 522311679 /nfs/dbraw/zinc/31/16/79/522311679.db2.gz VVXWUPMTTNTSDX-UHFFFAOYSA-N 0 0 467.290 5.638 50 30 JKEARN CC[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(C)cc(C)c2)c1 ZINC000003025130 522316457 /nfs/dbraw/zinc/31/64/57/522316457.db2.gz UOHMSFZGGFRWBG-HXUWFJFHSA-N 0 0 454.567 5.378 50 30 JKEARN COc1cc(Cl)c(C)cc1NC=C1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O 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5.378 50 30 JKEARN COC(=O)C1=C(C(=O)OC)SC(=C2c3ccccc3NC(C)(C)/C2=N\Cc2ccc(F)cc2)S1 ZINC000006077071 522863631 /nfs/dbraw/zinc/86/36/31/522863631.db2.gz PFPMUZBSYYSBKG-MEFGMAGPSA-N 0 0 498.601 5.377 50 30 JKEARN COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=Cc2cc(C)n(-c3cccc(Cl)c3)c2C)C1=O ZINC000009348461 522868119 /nfs/dbraw/zinc/86/81/19/522868119.db2.gz ROCYBJIUKIPZHG-AFUMVMLFSA-N 0 0 474.988 6.242 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1OC ZINC000001032522 522878237 /nfs/dbraw/zinc/87/82/37/522878237.db2.gz WFKWSYOJPUCATF-RUZDIDTESA-N 0 0 461.558 5.051 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 ZINC000019912914 522878747 /nfs/dbraw/zinc/87/87/47/522878747.db2.gz SXSBNOGYHWRFPY-QFIPXVFZSA-N 0 0 493.909 6.396 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC(C)C ZINC000000863519 522880294 /nfs/dbraw/zinc/88/02/94/522880294.db2.gz XDPOBNBWRKUZCF-PPHZAIPVSA-N 0 0 491.584 5.026 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1coc2ccc(Cl)cc2c1=O ZINC000001129848 522882411 /nfs/dbraw/zinc/88/24/11/522882411.db2.gz QBUBTGKATIXMIP-OYLFLEFRSA-N 0 0 493.918 5.120 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000001067162 522883077 /nfs/dbraw/zinc/88/30/77/522883077.db2.gz RTJGRENTVWAYTB-IVZQSRNASA-N 0 0 475.894 5.893 50 30 JKEARN COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003664625 522892798 /nfs/dbraw/zinc/89/27/98/522892798.db2.gz NSPDZFWECPNBCN-NRFANRHFSA-N 0 0 495.963 5.147 50 30 JKEARN COc1cc(SC)ccc1C(=O)Nc1cc(Cl)c([C@H](C#N)c2ccc(Cl)cc2)cc1C ZINC000009971414 522896215 /nfs/dbraw/zinc/89/62/15/522896215.db2.gz SVWGEPHADFUPKR-HXUWFJFHSA-N 0 0 471.409 6.940 50 30 JKEARN COC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002200726 522902496 /nfs/dbraw/zinc/90/24/96/522902496.db2.gz GTHZSDXZTUDJMI-OAQYLSRUSA-N 0 0 459.980 5.065 50 30 JKEARN COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000001119630 522914848 /nfs/dbraw/zinc/91/48/48/522914848.db2.gz WXIRRRZMRPUIKN-MUUNZHRXSA-N 0 0 486.612 5.255 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000000781233 522915884 /nfs/dbraw/zinc/91/58/84/522915884.db2.gz WXPUMAVDFOCUSY-VOIUYBSRSA-N 0 0 497.613 5.087 50 30 JKEARN COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)c(Cl)cc1Cl ZINC000009482222 522922595 /nfs/dbraw/zinc/92/25/95/522922595.db2.gz FQDDYTHBBREGRP-XMMPIXPASA-N 0 0 487.427 6.801 50 30 JKEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1Cl ZINC000015911978 522928177 /nfs/dbraw/zinc/92/81/77/522928177.db2.gz CTZJFNHGZZADQB-DEOSSOPVSA-N 0 0 497.378 6.092 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000010007601 522928228 /nfs/dbraw/zinc/92/82/28/522928228.db2.gz SPRYOESYPTYMHW-PMERELPUSA-N 0 0 462.549 6.496 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3C(=O)N2/N=C(\C)c2ccccc2O)ccc1OCc1ccccc1 ZINC000016136716 522928269 /nfs/dbraw/zinc/92/82/69/522928269.db2.gz XFKUSFBRRBBNLC-XIOXGIFKSA-N 0 0 493.563 5.971 50 30 JKEARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000019848762 522954302 /nfs/dbraw/zinc/95/43/02/522954302.db2.gz NVBAHXNLPYABFJ-OSPHWJPCSA-N 0 0 467.587 5.023 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)cc2)cc(OC)c1OC ZINC000004211014 522956516 /nfs/dbraw/zinc/95/65/16/522956516.db2.gz WKPIJHNOWAJDJJ-XGCWNURASA-N 0 0 474.532 5.831 50 30 JKEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCc1ccccc1 ZINC000009124600 522957287 /nfs/dbraw/zinc/95/72/87/522957287.db2.gz CLEIIPPKLLOSQO-SANMLTNESA-N 0 0 496.519 5.354 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(F)c2)cc(OC)c1OC ZINC000004036129 522958781 /nfs/dbraw/zinc/95/87/81/522958781.db2.gz FCZJVVSBRTZKAT-CRYYWNKWSA-N 0 0 474.532 5.831 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(F)cc1 ZINC000012402402 522965895 /nfs/dbraw/zinc/96/58/95/522965895.db2.gz CWXNWUHWGNYFEX-MUUNZHRXSA-N 0 0 472.560 6.635 50 30 JKEARN COc1cc([C@H]2c3c(ccc4ncccc43)NC3=C2C(=O)CCC3)ccc1OC(=O)c1ccc(C)cc1 ZINC000001080245 522970570 /nfs/dbraw/zinc/97/05/70/522970570.db2.gz YZVQXXRXFSBJCD-NDEPHWFRSA-N 0 0 490.559 6.336 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1=C(CCCC1=O)N2 ZINC000018200350 523038587 /nfs/dbraw/zinc/03/85/87/523038587.db2.gz YFZNHCMQRLPHGT-RUZDIDTESA-N 0 0 463.618 6.569 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N=NCc3ccc(O)c(C)c3O)n2)cc1OC ZINC000016671482 523082061 /nfs/dbraw/zinc/08/20/61/523082061.db2.gz CVSKRBGDJPTGMV-RWPZCVJISA-N 0 0 470.529 5.302 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3nnc(-c4ccccc4)o3)c2C#N)cc1 ZINC000006246100 523083886 /nfs/dbraw/zinc/08/38/86/523083886.db2.gz MKHYHJWEDJBXIU-UHFFFAOYSA-N 0 0 490.588 6.947 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1 ZINC000008590153 523102769 /nfs/dbraw/zinc/10/27/69/523102769.db2.gz SYLANQSXJSMAQQ-UHFFFAOYSA-N 0 0 461.440 5.518 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccc(Cl)cc3Cl)n2)cc1 ZINC000016728939 523102801 /nfs/dbraw/zinc/10/28/01/523102801.db2.gz NGWNNVHSOPAYRM-UHFFFAOYSA-N 0 0 469.315 7.247 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)n2)cc1 ZINC000016735615 523104323 /nfs/dbraw/zinc/10/43/23/523104323.db2.gz MDQFFMAUVCQOBT-UHFFFAOYSA-N 0 0 477.895 6.032 50 30 JKEARN COc1ccc(-c2cc3n(n2)[C@@H](c2ccc(Br)cc2)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000021658653 523123420 /nfs/dbraw/zinc/12/34/20/523123420.db2.gz VAYPJZWSVOJYGM-DEOSSOPVSA-N 0 0 478.390 5.979 50 30 JKEARN COc1ccc(-c2ccc(/C=N/c3cc(-c4nc5cc(Cl)ccc5o4)ccc3C)o2)cc1Cl ZINC000003042646 523127560 /nfs/dbraw/zinc/12/75/60/523127560.db2.gz QONQMWJLBLNOOQ-IPPBACCNSA-N 0 0 477.347 8.129 50 30 JKEARN COc1ccc(-c2nc3ccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)cc3o2)cc1 ZINC000001433893 523228793 /nfs/dbraw/zinc/22/87/93/523228793.db2.gz TVZPNWFHPQBHQX-FSJBWODESA-N 0 0 452.264 5.925 50 30 JKEARN CCn1c(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl ZINC000003504435 523242687 /nfs/dbraw/zinc/24/26/87/523242687.db2.gz PICINECDXYKFFO-HNNXBMFYSA-N 0 0 474.417 5.699 50 30 JKEARN CCn1c2ccccc2c2cc([C@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@H](c3ccco3)C4)ccc21 ZINC000004398102 523277480 /nfs/dbraw/zinc/27/74/80/523277480.db2.gz QAGWIFIUBORYRA-GDJIYFAZSA-N 0 0 480.564 5.942 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC)=C(C)NC4=C3C(=O)C[C@H](c3cccs3)C4)ccc21 ZINC000016286213 523278010 /nfs/dbraw/zinc/27/80/10/523278010.db2.gz RNACEWABAZNADP-WHLCRQNOSA-N 0 0 496.632 6.411 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009380578 523279549 /nfs/dbraw/zinc/27/95/49/523279549.db2.gz VYWNUJKQKZJQJR-RUZDIDTESA-N 0 0 473.525 5.102 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F ZINC000009460905 523279756 /nfs/dbraw/zinc/27/97/56/523279756.db2.gz YUYQEJIBAGXWNO-SANMLTNESA-N 0 0 489.543 5.328 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)cc1 ZINC000009462722 523279779 /nfs/dbraw/zinc/27/97/79/523279779.db2.gz LNMJFKUBZRDNKJ-MHZLTWQESA-N 0 0 485.580 5.497 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccccc1F ZINC000009460904 523283376 /nfs/dbraw/zinc/28/33/76/523283376.db2.gz YUYQEJIBAGXWNO-AREMUKBSSA-N 0 0 489.543 5.328 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1 ZINC000009460933 523283404 /nfs/dbraw/zinc/28/34/04/523283404.db2.gz FRLGSOBEEPNIFS-SANMLTNESA-N 0 0 471.553 5.189 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4ccccc4F)c3C)C2=O)c2cc(OC)ccc21 ZINC000009420580 523303781 /nfs/dbraw/zinc/30/37/81/523303781.db2.gz MWTVOOKWLIPDCC-LGJNPRDNSA-N 0 0 457.501 6.313 50 30 JKEARN COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4sc5c(c4C#N)CCCC5)c32)cc1 ZINC000036619480 523304355 /nfs/dbraw/zinc/30/43/55/523304355.db2.gz FSQSTPJPFLTSGF-UHFFFAOYSA-N 0 0 470.554 5.840 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3ccc([N+](=O)[O-])cc3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000003665959 523305826 /nfs/dbraw/zinc/30/58/26/523305826.db2.gz QLSYDIPHGUMZLR-LQKURTRISA-N 0 0 453.454 6.161 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OCc4ccccc4)c3C)C2=O)c2ccccc21 ZINC000009423115 523306063 /nfs/dbraw/zinc/30/60/63/523306063.db2.gz XHDMZCUVFAECDX-CVKSISIWSA-N 0 0 467.521 5.708 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182554 523306757 /nfs/dbraw/zinc/30/67/57/523306757.db2.gz YEIHDTZVSJJQOX-RAWMCFOBSA-N 0 0 491.946 6.966 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4cc(C)ccc4C)ccc3C2=O)c2cc(OC)ccc21 ZINC000009422152 523307386 /nfs/dbraw/zinc/30/73/86/523307386.db2.gz HOQSVUFVXDNLJK-XODNFHPESA-N 0 0 453.538 6.482 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)c2cc(OC)ccc21 ZINC000009422397 523307838 /nfs/dbraw/zinc/30/78/38/523307838.db2.gz GHPSHIPDJADULA-LGJNPRDNSA-N 0 0 469.493 5.514 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4cccc(OC)c4)ccc3C2=O)c2cc(OC)ccc21 ZINC000009422377 523307865 /nfs/dbraw/zinc/30/78/65/523307865.db2.gz OYVLQWYQKLLQTE-LGJNPRDNSA-N 0 0 469.493 5.514 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c2ccccc21 ZINC000009421937 523308230 /nfs/dbraw/zinc/30/82/30/523308230.db2.gz GEMXRDUITNMNBP-DHRITJCHSA-N 0 0 474.354 6.619 50 30 JKEARN CCn1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@@H](C(C)(C)C)C3)c(C)n1 ZINC000002788560 523309315 /nfs/dbraw/zinc/30/93/15/523309315.db2.gz YBKSUKDYZZPYBT-PYNCTGKJSA-N 0 0 454.684 6.237 50 30 JKEARN COc1ccc(-n2c3nc4ccccc4nc3c(C#N)c2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000002286303 523324329 /nfs/dbraw/zinc/32/43/29/523324329.db2.gz UUGCEZQLTNYLDA-NTEUORMPSA-N 0 0 490.479 5.014 50 30 JKEARN CN(Cc1ccccc1)CN1c2ccccc2/C(=N/c2ccc(C(=O)NCc3ccccc3)cc2)C1=O ZINC000016188600 523343125 /nfs/dbraw/zinc/34/31/25/523343125.db2.gz HNDPGCHDLOPTNA-IYOYZZHUSA-N 0 0 488.591 5.174 50 30 JKEARN COc1ccc(-n2nc3cc(C)c(NC=c4c(C)c(C#N)c5nc6ccccc6n5c4=O)cc3n2)cc1 ZINC000016284140 523346915 /nfs/dbraw/zinc/34/69/15/523346915.db2.gz RTHYQSFMNSOFFO-FJEPWZHXSA-N 0 0 487.523 5.175 50 30 JKEARN CN(Cc1ccccc1)c1oc(-c2ccc(COc3ccc(Br)cc3)o2)nc1C#N ZINC000033324474 523354739 /nfs/dbraw/zinc/35/47/39/523354739.db2.gz ANCKGUAEJLAURP-UHFFFAOYSA-N 0 0 464.319 5.784 50 30 JKEARN COc1ccc(/C(=N\OC(=O)c2ccc(F)cc2F)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857113 523357882 /nfs/dbraw/zinc/35/78/82/523357882.db2.gz ROXAIYWAASHHJD-PNUVEVHESA-N 0 0 451.425 5.067 50 30 JKEARN COc1ccc(/C(=N\OCCOc2cccc(C(F)(F)F)c2)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000008857116 523358630 /nfs/dbraw/zinc/35/86/30/523358630.db2.gz NWLBRXXIAZHDNK-ACBHDROVSA-N 0 0 499.485 6.046 50 30 JKEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc43)sc2C1 ZINC000002737221 523371450 /nfs/dbraw/zinc/37/14/50/523371450.db2.gz JIAUIBUNPGUBML-MRXNPFEDSA-N 0 0 472.013 7.256 50 30 JKEARN COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000009007500 523383698 /nfs/dbraw/zinc/38/36/98/523383698.db2.gz WFBCYRFEXMSAHZ-XBXARRHUSA-N 0 0 461.558 6.290 50 30 JKEARN COc1ccc(/C=C2\C(=O)c3c(cccc3Oc3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1OC ZINC000012952514 523415523 /nfs/dbraw/zinc/41/55/23/523415523.db2.gz CBYUBUNHRLJWMA-TUPCFRFDSA-N 0 0 482.963 7.561 50 30 JKEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+](CC(C)C)CC(C)C)C2=O)c(OC)c1OC ZINC000020649558 523422365 /nfs/dbraw/zinc/42/23/65/523422365.db2.gz JDSQUNNMAYTNQK-FMCGGJTJSA-N 0 0 469.578 5.148 50 30 JKEARN COc1ccc(C=C2Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)c(OC)c1OC ZINC000002404249 523424595 /nfs/dbraw/zinc/42/45/95/523424595.db2.gz BVJAQSWRLMQHRS-FMCGGJTJSA-N 0 0 480.900 5.244 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)c(OC)c1OC ZINC000002430307 523424705 /nfs/dbraw/zinc/42/47/05/523424705.db2.gz PEQUQDBCBABKGA-UUYOSTAYSA-N 0 0 452.890 5.561 50 30 JKEARN COc1ccc(/C=C\C(=O)c2ccc(F)cc2)cc1COc1c(Cl)cc(Cl)cc1Cl ZINC000033537310 523431673 /nfs/dbraw/zinc/43/16/73/523431673.db2.gz HXMOSPWXCAACLG-WAPJZHGLSA-N 0 0 465.735 7.270 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(=O)Cc3ccccc3)s2)cc1OC ZINC000016753126 523445877 /nfs/dbraw/zinc/44/58/77/523445877.db2.gz OJBYAKRQBJVVCN-OGLMXYFKSA-N 0 0 486.597 5.763 50 30 JKEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br ZINC000006157315 523450085 /nfs/dbraw/zinc/45/00/85/523450085.db2.gz WJFBSOBCFINXIZ-MFKUBSTISA-N 0 0 490.365 5.576 50 30 JKEARN COc1ccc(C=Nc2ccc(-c3nc4cc(N=Cc5ccc(OC)cc5)ccc4[nH]3)cc2)cc1 ZINC000013563471 523452251 /nfs/dbraw/zinc/45/22/51/523452251.db2.gz XFPGEQLUPOYYPK-GFTXTJKWSA-N 0 0 460.537 6.748 50 30 JKEARN COc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(OC)c(O)c4)cc3)cc2)cc1O ZINC000015133741 523453165 /nfs/dbraw/zinc/45/31/65/523453165.db2.gz WSCXZIUGXQMTCU-YAGSLNJISA-N 0 0 452.510 6.283 50 30 biogenic JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CCCC3)cc1 ZINC000009907652 523454407 /nfs/dbraw/zinc/45/44/07/523454407.db2.gz ZIOBLJZDRRECES-CVKSISIWSA-N 0 0 450.560 5.656 50 30 JKEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cccc(C(F)(F)F)c1 ZINC000002791059 523454888 /nfs/dbraw/zinc/45/48/88/523454888.db2.gz PWKGPZCVZLUILR-NSKAYECMSA-N 0 0 472.439 5.426 50 30 JKEARN COc1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)cc1OC ZINC000015945581 523454942 /nfs/dbraw/zinc/45/49/42/523454942.db2.gz GJAFDNHSYLPRTH-HRJIBFCWSA-N 0 0 476.642 6.919 50 30 JKEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccccc1Br ZINC000002790876 523455423 /nfs/dbraw/zinc/45/54/23/523455423.db2.gz GQKNLPAGQJKZKU-AUEPDCJTSA-N 0 0 483.338 5.170 50 30 JKEARN COc1ccc(/N=C/c2ccccc2OCOc2ccccc2/C=N/c2ccc(OC)cc2)cc1 ZINC000016216050 523465883 /nfs/dbraw/zinc/46/58/83/523465883.db2.gz NISAUMHWMKVIEH-LVXWCJCWSA-N 0 0 466.537 6.620 50 30 JKEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000012420330 523470438 /nfs/dbraw/zinc/47/04/38/523470438.db2.gz IEWKBEYATHIPHS-WNMDNWPKSA-N 0 0 493.560 5.003 50 30 JKEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)S2)cc1 ZINC000012393103 523470627 /nfs/dbraw/zinc/47/06/27/523470627.db2.gz MGQDISGBDHONAY-ZVHZXABRSA-N 0 0 457.530 5.729 50 30 JKEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C)c3)CC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000009763489 523472481 /nfs/dbraw/zinc/47/24/81/523472481.db2.gz FNMPUXVXGRANLA-PNJMJVHGSA-N 0 0 494.016 5.818 50 30 JKEARN COc1ccc(/N=C2\[C@H](N3CCOCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000015729263 523472801 /nfs/dbraw/zinc/47/28/01/523472801.db2.gz KWMSGRVBQGUXNP-OSQOMCJFSA-N 0 0 467.997 5.077 50 30 JKEARN COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2C[N@H+](C)Cc2ccccc2)C1=O ZINC000020650845 523489382 /nfs/dbraw/zinc/48/93/82/523489382.db2.gz ZUGYXZLIDLMVCB-QRVIBDJDSA-N 0 0 480.358 5.412 50 30 JKEARN COc1ccc(Br)cc1/C=C1\CCC/C(=C\c2cc(Br)ccc2OC)C1=O ZINC000020115415 523489568 /nfs/dbraw/zinc/48/95/68/523489568.db2.gz OOKRLZXPQHOQTE-WFYKWJGLSA-N 0 0 492.207 6.449 50 30 JKEARN COc1ccc(Br)cc1/C=C\C(=O)c1ccc(OC(=O)/C=C/c2ccccc2)cc1 ZINC000012952455 523491636 /nfs/dbraw/zinc/49/16/36/523491636.db2.gz YBWCNMOQFCNUAV-PTFGRDQSSA-N 0 0 463.327 5.973 50 30 JKEARN COc1ccc(Br)cc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc3ccccc3n21 ZINC000009496070 523509527 /nfs/dbraw/zinc/50/95/27/523509527.db2.gz SJJHSPRGUCHKEN-NRFANRHFSA-N 0 0 452.352 5.466 50 30 JKEARN COc1ccc(Br)cc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000001220939 523510180 /nfs/dbraw/zinc/51/01/80/523510180.db2.gz OUAPUKIAMGRLMR-QFIPXVFZSA-N 0 0 488.422 5.548 50 30 JKEARN COc1ccc(Br)cc1[C@H]1Sc2ccccc2N=C2c3ccccc3C(=O)C21 ZINC000010059696 523511888 /nfs/dbraw/zinc/51/18/88/523511888.db2.gz UDIWVHKYKAWMQU-HSZRJFAPSA-N 0 0 450.357 6.324 50 30 JKEARN COc1ccc(C(=NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000012276006 523535582 /nfs/dbraw/zinc/53/55/82/523535582.db2.gz IUBGXPRDAPHBRH-UHFFFAOYSA-N 0 0 483.611 7.533 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccccc2Br)c1 ZINC000009012900 523538486 /nfs/dbraw/zinc/53/84/86/523538486.db2.gz MHFCIXXZAFUGFA-MDWZMJQESA-N 0 0 455.279 5.712 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccc(NC(=O)c3ccc(I)cc3)cc2)cc1 ZINC000010060519 523541631 /nfs/dbraw/zinc/54/16/31/523541631.db2.gz XQKPANKPYHPTEB-SYZQJQIISA-N 0 0 483.305 5.448 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(Cl)ccc2OC)cc1 ZINC000032943296 523547192 /nfs/dbraw/zinc/54/71/92/523547192.db2.gz BUVDIHQTFGASAH-UHFFFAOYSA-N 0 0 476.964 5.279 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1F ZINC000001124164 523561676 /nfs/dbraw/zinc/56/16/76/523561676.db2.gz NEFDPVKQARTRAE-XMMPIXPASA-N 0 0 474.532 5.305 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC ZINC000016730881 523561935 /nfs/dbraw/zinc/56/19/35/523561935.db2.gz MOHWSBKDXWHNOE-QFIPXVFZSA-N 0 0 499.350 5.184 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1F ZINC000016731213 523563540 /nfs/dbraw/zinc/56/35/40/523563540.db2.gz HMXLWHSAOLJGBD-XMMPIXPASA-N 0 0 460.505 5.131 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000009009104 523565528 /nfs/dbraw/zinc/56/55/28/523565528.db2.gz ANGQVWYIMCLDMH-JOCHJYFZSA-N 0 0 480.948 5.725 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000009312746 523566310 /nfs/dbraw/zinc/56/63/10/523566310.db2.gz SZIIIBYQHFFDFP-VWLOTQADSA-N 0 0 482.492 5.567 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1C ZINC000009350319 523567787 /nfs/dbraw/zinc/56/77/87/523567787.db2.gz PWPPMHAWZLYWEX-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009008680 523568183 /nfs/dbraw/zinc/56/81/83/523568183.db2.gz YJIHWZSZFUYSIK-XMMPIXPASA-N 0 0 484.577 6.013 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2)cc1C ZINC000008894969 523568613 /nfs/dbraw/zinc/56/86/13/523568613.db2.gz RIJMTBGSRSKTDL-XMMPIXPASA-N 0 0 484.577 6.013 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(F)c2)cc1 ZINC000009046476 523569132 /nfs/dbraw/zinc/56/91/32/523569132.db2.gz XUOLNOCUXBMEJS-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000009271460 523569165 /nfs/dbraw/zinc/56/91/65/523569165.db2.gz YSTAJFLCRMMFCS-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009008603 523569351 /nfs/dbraw/zinc/56/93/51/523569351.db2.gz QKZNIQZZVVVVLW-JOCHJYFZSA-N 0 0 490.512 5.236 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009043989 523569442 /nfs/dbraw/zinc/56/94/42/523569442.db2.gz DOIWUPLHJZDLKL-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccccc2)cc1 ZINC000009380053 523570048 /nfs/dbraw/zinc/57/00/48/523570048.db2.gz SINOBMNEUAXZNG-NRFANRHFSA-N 0 0 453.416 5.497 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000009065057 523571220 /nfs/dbraw/zinc/57/12/20/523571220.db2.gz FONPGJKORQOGCA-QFIPXVFZSA-N 0 0 472.522 5.096 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(Cl)c(Cl)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984493 523572100 /nfs/dbraw/zinc/57/21/00/523572100.db2.gz PGDQBYCYQBXULK-UHFFFAOYSA-N 0 0 490.364 5.660 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(Br)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984210 523573382 /nfs/dbraw/zinc/57/33/82/523573382.db2.gz GRBRQULMMVMTFS-UHFFFAOYSA-N 0 0 470.344 5.107 50 30 JKEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=CC2=Cc4ccccc4O[C@H]2C)C3=O)cc1 ZINC000002134900 523587923 /nfs/dbraw/zinc/58/79/23/523587923.db2.gz SZAQASNWKJTRST-PZLUAEMBSA-N 0 0 454.478 5.280 50 30 biogenic JKEARN CC[N+](CC)(CCC/C(=N/[O-])C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1Cl ZINC000009335125 523632342 /nfs/dbraw/zinc/63/23/42/523632342.db2.gz FNLMVSHBXJWCCA-IKPAITLHSA-O 0 0 466.045 6.243 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(Cl)c2C)c1C ZINC000032973215 523635003 /nfs/dbraw/zinc/63/50/03/523635003.db2.gz JOHBDHPNISGOQG-UHFFFAOYSA-N 0 0 469.992 5.370 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cc(C)cc(C)c2)Nc2ccc(Cl)cc2C)c1C ZINC000032973479 523635336 /nfs/dbraw/zinc/63/53/36/523635336.db2.gz CXOLTXWKMKJKPN-UHFFFAOYSA-N 0 0 466.029 5.539 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(C)c2)Nc2ccc(Br)cc2)c1C ZINC000032971752 523636812 /nfs/dbraw/zinc/63/68/12/523636812.db2.gz BNDXHWLSNQZABG-UHFFFAOYSA-N 0 0 482.426 5.297 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2cc(C)ccc2C)c1C ZINC000032972126 523638928 /nfs/dbraw/zinc/63/89/28/523638928.db2.gz FJJKKARJCZAVED-UHFFFAOYSA-N 0 0 482.426 5.297 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Br)Nc2cc(C)cc(C)c2)c1C ZINC000032972138 523639565 /nfs/dbraw/zinc/63/95/65/523639565.db2.gz WLZDFGLTXGPIGH-UHFFFAOYSA-N 0 0 482.426 5.297 50 30 JKEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NN=Cc1cc2cccc(C)c2nc1Cl ZINC000009292842 523708080 /nfs/dbraw/zinc/70/80/80/523708080.db2.gz YEYRJGGVJAPJEH-IPPBACCNSA-N 0 0 452.949 6.186 50 30 JKEARN CCc1c(O[S@](C)=O)ccc(C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)c1OC ZINC000004107572 523729759 /nfs/dbraw/zinc/72/97/59/523729759.db2.gz ZQQHIMHBIXFDBC-NHRFMIRVSA-N 0 0 465.527 5.144 50 30 JKEARN CCc1c(O[S@](C)=O)ccc(C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)c1OC ZINC000004107570 523730082 /nfs/dbraw/zinc/73/00/82/523730082.db2.gz ZQQHIMHBIXFDBC-WYOOIXGGSA-N 0 0 465.527 5.144 50 30 JKEARN CN1C/C(=C\c2cc(OC(F)F)ccc2Cl)C(=O)/C(=C\c2cc(OC(F)F)ccc2Cl)C1 ZINC000012497754 523738765 /nfs/dbraw/zinc/73/87/65/523738765.db2.gz YABWKTDOTNYKHS-GEMWTQJRSA-N 0 0 490.280 6.178 50 30 JKEARN COc1ccc(C(=O)Nc2sc(N=NCc3c(F)cccc3Cl)nc2-c2cccs2)cc1 ZINC000016751634 523765528 /nfs/dbraw/zinc/76/55/28/523765528.db2.gz VIMQPWLWLLHKRM-BRJLIKDPSA-N 0 0 486.981 6.371 50 30 JKEARN CN(/N=C/c1cccc(C(F)(F)F)c1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl ZINC000020615622 523769823 /nfs/dbraw/zinc/76/98/23/523769823.db2.gz NEAHTETYDSBMPX-JQAMDZJQSA-N 0 0 459.230 5.168 50 30 JKEARN CN(/N=C/c1sc2ccccc2c1OC(=O)c1cccc(Br)c1)c1ccccc1 ZINC000009348930 523771692 /nfs/dbraw/zinc/77/16/92/523771692.db2.gz ZDRGAWWHPHBHBX-MFKUBSTISA-N 0 0 465.372 6.353 50 30 JKEARN CN(/N=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1 ZINC000016310148 523771736 /nfs/dbraw/zinc/77/17/36/523771736.db2.gz BKZLHRBYSUUVER-WGOQTCKBSA-N 0 0 488.345 5.952 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002543299 523773884 /nfs/dbraw/zinc/77/38/84/523773884.db2.gz RWFKOUFWSPUOMQ-JVWAILMASA-N 0 0 494.956 5.033 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1 ZINC000009159896 523774550 /nfs/dbraw/zinc/77/45/50/523774550.db2.gz YINXAQLIYMZGBN-MTJSOVHGSA-N 0 0 451.272 5.293 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000009272037 523791691 /nfs/dbraw/zinc/79/16/91/523791691.db2.gz HAOCXVLGPMOIOB-QHCPKHFHSA-N 0 0 463.917 5.357 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009086112 523792646 /nfs/dbraw/zinc/79/26/46/523792646.db2.gz QWMQMOQLOUBBSC-RUZDIDTESA-N 0 0 473.525 5.021 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009361301 523793204 /nfs/dbraw/zinc/79/32/04/523793204.db2.gz BJFOMKHXJRJKBY-FQEVSTJZSA-N 0 0 464.345 5.005 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009380683 523793420 /nfs/dbraw/zinc/79/34/20/523793420.db2.gz PMZPGJDOEHIFFN-QFIPXVFZSA-N 0 0 492.399 5.561 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000004019579 523794845 /nfs/dbraw/zinc/79/48/45/523794845.db2.gz PPSTTYVKXIGLTN-DWXRJYCRSA-N 0 0 485.536 5.027 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000004019578 523795585 /nfs/dbraw/zinc/79/55/85/523795585.db2.gz PPSTTYVKXIGLTN-HFJWLAOPSA-N 0 0 485.536 5.027 50 30 JKEARN COc1ccc(C)cc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000020357180 523824133 /nfs/dbraw/zinc/82/41/33/523824133.db2.gz NOQBBLWSDPNARC-MHZLTWQESA-N 0 0 457.530 5.216 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)N2c3ccccc3C=C[C@H]21 ZINC000009380352 523826458 /nfs/dbraw/zinc/82/64/58/523826458.db2.gz USXPEFIPTBHOJD-WWQFTLRMSA-N 0 0 468.940 5.274 50 30 JKEARN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]34C)[C@H]2C1 ZINC000013370808 523834817 /nfs/dbraw/zinc/83/48/17/523834817.db2.gz RMIVRCBSQPCSCQ-AAIKKKMESA-N 0 0 484.721 6.501 50 30 biogenic JKEARN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2C1 ZINC000012872035 523835641 /nfs/dbraw/zinc/83/56/41/523835641.db2.gz LHVOTBCQBLBMAB-WAAMPISZSA-N 0 0 482.705 6.709 50 30 biogenic JKEARN CCc1ccc(/N=C2\S/C(=C\c3ccc(C(C)C)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002082398 523875886 /nfs/dbraw/zinc/87/58/86/523875886.db2.gz HLJLJWRANMPMJP-OQJTVLEQSA-N 0 0 454.639 7.743 50 30 JKEARN CCc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020575761 523962035 /nfs/dbraw/zinc/96/20/35/523962035.db2.gz KKCYDMZCTWONMD-MOSHPQCFSA-N 0 0 458.992 5.450 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(F)cc1 ZINC000002771813 523969622 /nfs/dbraw/zinc/96/96/22/523969622.db2.gz DBSAYPQIWNRFFO-XDHUDOTRSA-N 0 0 469.940 5.030 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000002772096 523969762 /nfs/dbraw/zinc/96/97/62/523969762.db2.gz JVDDQTQUUNKEPX-ZHRRBRCNSA-N 0 0 491.531 5.318 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccc(C)s1 ZINC000009805138 523969803 /nfs/dbraw/zinc/96/98/03/523969803.db2.gz JLJWLWMZRGTTGP-FYSMJZIKSA-N 0 0 472.006 5.261 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(C)s1 ZINC000009805141 523969870 /nfs/dbraw/zinc/96/98/70/523969870.db2.gz JLJWLWMZRGTTGP-VOIUYBSRSA-N 0 0 472.006 5.261 50 30 JKEARN CCc1ccc(NC(=S)N/N=C2/c3cc(Br)ccc3N(Cc3ccccc3)C2=O)cc1 ZINC000003044184 523992854 /nfs/dbraw/zinc/99/28/54/523992854.db2.gz RUVPNMKIKDTVGB-QYQHSDTDSA-N 0 0 493.430 5.249 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000033930645 524006487 /nfs/dbraw/zinc/00/64/87/524006487.db2.gz YHGSSGIDSMPANO-ZRUQVRLOSA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc21 ZINC000035973825 524006573 /nfs/dbraw/zinc/00/65/73/524006573.db2.gz OSYCOFVSIRMMKT-KDMYIRCYSA-N 0 0 495.619 6.552 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F ZINC000035973747 524007050 /nfs/dbraw/zinc/00/70/50/524007050.db2.gz BCRITIBDEDSVNX-AKQVGLANSA-N 0 0 467.968 6.182 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 ZINC000035973821 524007240 /nfs/dbraw/zinc/00/72/40/524007240.db2.gz RJUQCBIBXYNAMX-FTVBGQFJSA-N 0 0 461.558 5.104 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000035981164 524007383 /nfs/dbraw/zinc/00/73/83/524007383.db2.gz MILXDAKWVSPOIY-OKDKDVNESA-N 0 0 484.423 6.697 50 30 JKEARN COC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@H]1C(=O)C=C3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000035570703 524018004 /nfs/dbraw/zinc/01/80/04/524018004.db2.gz ZSKIWSWEZHHVGY-ZURNXJETSA-N 0 0 482.705 6.709 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3Cl)S/C2=N\c2ccc(F)cc2)cc1 ZINC000012469821 524019323 /nfs/dbraw/zinc/01/93/23/524019323.db2.gz UIRURFCSHLSIRZ-XOFWUJAUSA-N 0 0 497.979 5.648 50 30 JKEARN COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)S/C2=N\c2ccccc2F)cc1 ZINC000009846490 524020156 /nfs/dbraw/zinc/02/01/56/524020156.db2.gz JHBCNSKJGJCIBC-YRUIYKTESA-N 0 0 481.524 5.134 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\Cc2ccccc2)N(c2ccc(F)cc2)C1=O ZINC000004106269 524031866 /nfs/dbraw/zinc/03/18/66/524031866.db2.gz LAXCFAASLVJHQB-RMEKRLHFSA-N 0 0 482.005 6.526 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009425060 524033453 /nfs/dbraw/zinc/03/34/53/524033453.db2.gz UODSKSSZYPDBHY-XHCCPWGMSA-N 0 0 467.565 5.393 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013702 524033494 /nfs/dbraw/zinc/03/34/94/524033494.db2.gz QFUWBHOZSNHTJE-MUAVYFROSA-N 0 0 480.583 6.388 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004417622 524033732 /nfs/dbraw/zinc/03/37/32/524033732.db2.gz XTMZXQQSYZEIJB-PWUYWRBVSA-N 0 0 469.625 6.487 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009380620 524033837 /nfs/dbraw/zinc/03/38/37/524033837.db2.gz SXQGAXJTTOCVAK-RUZDIDTESA-N 0 0 465.590 5.207 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc3c(c2)OCCO3)N(Cc2ccccc2)C1=O ZINC000002908490 524035883 /nfs/dbraw/zinc/03/58/83/524035883.db2.gz LJMGAHLOWMEJEY-SCMILFJUSA-N 0 0 487.606 5.632 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccccc2Cl)N(c2ccc(F)cc2)C1=O ZINC000004109126 524035955 /nfs/dbraw/zinc/03/59/55/524035955.db2.gz ABQVYWYBWIHIFP-KZKDCJJISA-N 0 0 467.978 6.658 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000000626544 524052381 /nfs/dbraw/zinc/05/23/81/524052381.db2.gz NBRGFQXNTFSXQW-SANMLTNESA-N 0 0 450.538 5.551 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009380315 524052586 /nfs/dbraw/zinc/05/25/86/524052586.db2.gz SXQGAXJTTOCVAK-VWLOTQADSA-N 0 0 465.590 5.207 50 30 JKEARN CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000000729483 524056795 /nfs/dbraw/zinc/05/67/95/524056795.db2.gz HHLNXRDAXAVAFQ-AFJIDDCJSA-N 0 0 484.596 6.254 50 30 JKEARN CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N ZINC000006135393 524063162 /nfs/dbraw/zinc/06/31/62/524063162.db2.gz AQKMUKRUEHENLX-UHFFFAOYSA-N 0 0 498.051 7.542 50 30 JKEARN Cc1ccc2oc(-c3cccc(/N=C/c4ccc(OC(=O)c5ccc(Cl)cc5)cc4)c3)nc2c1 ZINC000002067108 524085956 /nfs/dbraw/zinc/08/59/56/524085956.db2.gz ALBIZGPJYAIZPI-OCSSWDANSA-N 0 0 466.924 7.426 50 30 JKEARN Cc1ccc2occ([C@H]3Nc4cc(C)c(C)cc4NC4=C3C(=O)C[C@@H](c3cccs3)C4)c(=O)c2c1 ZINC000016426390 524098372 /nfs/dbraw/zinc/09/83/72/524098372.db2.gz DZDNNJMLGREJLW-XDBZFTIUSA-N 0 0 482.605 6.759 50 30 JKEARN Cc1ccc2oc(SCc3noc(CCC(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)n3)nc2c1 ZINC000095481920 524098384 /nfs/dbraw/zinc/09/83/84/524098384.db2.gz KLLVBUXVCYZZPR-CQSZACIVSA-N 0 0 493.614 5.441 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000009237508 524107298 /nfs/dbraw/zinc/10/72/98/524107298.db2.gz NDFUAZBQJCMAMX-JOCHJYFZSA-N 0 0 474.538 5.606 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@@H](c2cccc([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850423 524107817 /nfs/dbraw/zinc/10/78/17/524107817.db2.gz QSGWHSHFXVIRLK-QHCPKHFHSA-N 0 0 489.601 5.754 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850620 524108444 /nfs/dbraw/zinc/10/84/44/524108444.db2.gz ZTUDCPITOKGTOO-HSZRJFAPSA-N 0 0 489.601 5.754 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000001202397 524109474 /nfs/dbraw/zinc/10/94/74/524109474.db2.gz QNJXZXJZTATTCA-QHCPKHFHSA-N 0 0 472.368 5.713 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000020806820 524109413 /nfs/dbraw/zinc/10/94/13/524109413.db2.gz FPURKEBMPJNQTN-HSZRJFAPSA-N 0 0 482.527 5.225 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccc(C)o2)cc1 ZINC000016293835 524109743 /nfs/dbraw/zinc/10/97/43/524109743.db2.gz RHOBQGXVXBOWDX-PPHZAIPVSA-N 0 0 473.525 5.295 50 30 JKEARN COc1ccc(CO/N=C(/C)c2cc(-c3cccc(OC)c3)n(-c3ccc(OC)cc3)c2C)cc1 ZINC000035843408 524109863 /nfs/dbraw/zinc/10/98/63/524109863.db2.gz RIXDXUPFESJLGL-COEJQBHMSA-N 0 0 470.569 6.419 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(C)c(Br)c2)cc1 ZINC000016393170 524110151 /nfs/dbraw/zinc/11/01/51/524110151.db2.gz VGNRFNDNYRXSRC-XMMPIXPASA-N 0 0 496.401 5.477 50 30 JKEARN COc1ccc(CO/N=C(/C)c2cc(-c3cccc(OC)c3)n(-c3cccc(C)c3)c2C)cc1 ZINC000035843400 524110385 /nfs/dbraw/zinc/11/03/85/524110385.db2.gz KQGAJVMMUHUMJL-OFWBYEQRSA-N 0 0 454.570 6.719 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(C)cc4)C3)[C@H]2c2cccs2)cc1 ZINC000016426334 524110522 /nfs/dbraw/zinc/11/05/22/524110522.db2.gz HLLCHJSCALCDHH-ZTOMLWHTSA-N 0 0 499.632 6.170 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2ccsc2)cc1 ZINC000001140773 524110546 /nfs/dbraw/zinc/11/05/46/524110546.db2.gz LKZMVNCIUVMVMF-CLOONOSVSA-N 0 0 491.634 5.923 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2cccc(F)c2)cc1 ZINC000002844420 524110621 /nfs/dbraw/zinc/11/06/21/524110621.db2.gz SNESJKGIEDORGI-CCLHPLFOSA-N 0 0 487.527 5.532 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2coc3ccccc3c2=O)cc1 ZINC000000801170 524110719 /nfs/dbraw/zinc/11/07/19/524110719.db2.gz XTSKSCGALPXUKH-AREMUKBSSA-N 0 0 499.563 5.149 50 30 biogenic JKEARN COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1OC ZINC000018179683 524112211 /nfs/dbraw/zinc/11/22/11/524112211.db2.gz BLYNKRXGSRMZCK-OAQYLSRUSA-N 0 0 474.479 5.409 50 30 JKEARN COc1cccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1 ZINC000001429682 524114086 /nfs/dbraw/zinc/11/40/86/524114086.db2.gz DYBWGHMGWISPAM-FQEVSTJZSA-N 0 0 460.599 5.815 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccncc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004786933 524135429 /nfs/dbraw/zinc/13/54/29/524135429.db2.gz XPLPPYJZZUHWOO-FQEVSTJZSA-N 0 0 474.586 5.079 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)c1 ZINC000016960309 524136171 /nfs/dbraw/zinc/13/61/71/524136171.db2.gz BUVDFRIRMCPHHW-FQEVSTJZSA-N 0 0 479.989 5.701 50 30 JKEARN Cc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)c1 ZINC000009476620 524152877 /nfs/dbraw/zinc/15/28/77/524152877.db2.gz UZBOWAZAMOCTTF-MTJSOVHGSA-N 0 0 471.328 5.141 50 30 JKEARN Cc1cccc(/N=C2\S/C(=C\c3ccc(Br)s3)C(=O)N2c2cccc(C)c2)c1 ZINC000015018384 524154737 /nfs/dbraw/zinc/15/47/37/524154737.db2.gz VBAMYTGHEGGJDO-ZZSQQICMSA-N 0 0 469.429 6.936 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000010013627 524168508 /nfs/dbraw/zinc/16/85/08/524168508.db2.gz FPURKEBMPJNQTN-QHCPKHFHSA-N 0 0 482.527 5.225 50 30 JKEARN COc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(F)c4)nn32)c1OC ZINC000020850550 524173146 /nfs/dbraw/zinc/17/31/46/524173146.db2.gz JKBNGEATFPAEHU-QFIPXVFZSA-N 0 0 494.592 5.385 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(C)o2)c1 ZINC000009113503 524173266 /nfs/dbraw/zinc/17/32/66/524173266.db2.gz IYKBKGFCMOTUNY-XHCCPWGMSA-N 0 0 461.558 5.444 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1 ZINC000009008312 524173362 /nfs/dbraw/zinc/17/33/62/524173362.db2.gz GFWZBAHUIYYPOZ-NRFANRHFSA-N 0 0 460.486 5.227 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(C)o2)c1 ZINC000009113501 524173664 /nfs/dbraw/zinc/17/36/64/524173664.db2.gz IYKBKGFCMOTUNY-WINIVTDRSA-N 0 0 461.558 5.444 50 30 JKEARN COc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4F)nn32)c1OC ZINC000020850308 524174067 /nfs/dbraw/zinc/17/40/67/524174067.db2.gz GYSCXTLXGQIXKR-QFIPXVFZSA-N 0 0 494.592 5.385 50 30 JKEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)o2)c1 ZINC000033027174 524181229 /nfs/dbraw/zinc/18/12/29/524181229.db2.gz OMUANFWSTWUOQL-UHFFFAOYSA-N 0 0 454.530 5.329 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4cccc(C)c4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009942550 524191190 /nfs/dbraw/zinc/19/11/90/524191190.db2.gz PUORLTDJAWZPQH-JOCHJYFZSA-N 0 0 487.625 5.992 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccncc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004786939 524191247 /nfs/dbraw/zinc/19/12/47/524191247.db2.gz XPLPPYJZZUHWOO-HXUWFJFHSA-N 0 0 474.586 5.079 50 30 JKEARN Cc1cc(C(C)(C)C)ccc1NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1 ZINC000008618228 524201952 /nfs/dbraw/zinc/20/19/52/524201952.db2.gz UDGZWUMUJDZFCF-UHFFFAOYSA-N 0 0 454.979 6.411 50 30 JKEARN Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccc(Br)cc1 ZINC000019841882 524209464 /nfs/dbraw/zinc/20/94/64/524209464.db2.gz VHMDXYRHQHHVJZ-UHFFFAOYSA-N 0 0 490.445 6.820 50 30 JKEARN COc1ccc(Cl)cc1NC=C1C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O ZINC000020575797 524217347 /nfs/dbraw/zinc/21/73/47/524217347.db2.gz XUGQJSRPOYMRMS-ODLFYWEKSA-N 0 0 478.954 5.035 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@@H]3C4=C(NC5=C3C(=O)CC(C)(C)C5)c3ccccc3C4=O)cc2)c1 ZINC000009975018 524223850 /nfs/dbraw/zinc/22/38/50/524223850.db2.gz SQKXEEORJDEQSG-SANMLTNESA-N 0 0 489.571 6.152 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@H]3Sc4ccccc4N=C4c5ccccc5C(=O)C43)cc2)c1 ZINC000010059704 524225511 /nfs/dbraw/zinc/22/55/11/524225511.db2.gz BZAYKCXDWULYLP-GDLZYMKVSA-N 0 0 475.569 7.081 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@H]3C4=C(NC5=C3C(=O)CCC5)c3ccccc3C4=O)cc2)c1 ZINC000009601166 524225618 /nfs/dbraw/zinc/22/56/18/524225618.db2.gz VCNMKYKOIUSGGM-RUZDIDTESA-N 0 0 461.517 5.516 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1 ZINC000015786614 524226826 /nfs/dbraw/zinc/22/68/26/524226826.db2.gz KEZGRSNNGAQDBN-QFIPXVFZSA-N 0 0 456.590 5.180 50 30 JKEARN COc1ccc(Cl)cc1NC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021356064 524236545 /nfs/dbraw/zinc/23/65/45/524236545.db2.gz UONNRDVLLZWNEA-XMMPIXPASA-N 0 0 479.989 6.623 50 30 JKEARN Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009777466 524237338 /nfs/dbraw/zinc/23/73/38/524237338.db2.gz UOMTYUNMUPZVNM-UHFFFAOYSA-N 0 0 457.589 7.024 50 30 JKEARN Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020103724 524237604 /nfs/dbraw/zinc/23/76/04/524237604.db2.gz PBPCQABGJSVVAO-UHFFFAOYSA-N 0 0 467.653 6.923 50 30 JKEARN Cc1cccc(C)c1-n1c2nc(SCC#N)n(CCc3ccccc3)c(=O)c2sc1=S ZINC000009775498 524243043 /nfs/dbraw/zinc/24/30/43/524243043.db2.gz HJTNMBIDZNSAPO-UHFFFAOYSA-N 0 0 464.641 5.453 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccccc1 ZINC000008407614 524244739 /nfs/dbraw/zinc/24/47/39/524244739.db2.gz VHAKNCUBVFVAPK-IKFKPMFZSA-N 0 0 462.958 6.494 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C\c2ccccc2C(F)(F)F)C(=O)N1c1ccccc1 ZINC000012462885 524245539 /nfs/dbraw/zinc/24/55/39/524245539.db2.gz BFOHKVLCZFEGFL-JONFXCTNSA-N 0 0 452.501 7.131 50 30 JKEARN COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(S[C@@H](C)C(=O)Nc2ccc(C)cc2)c1C#N ZINC000006246147 524266567 /nfs/dbraw/zinc/26/65/67/524266567.db2.gz RHCJJZFBIUMEBH-NRFANRHFSA-N 0 0 493.632 7.032 50 30 JKEARN Cc1cccc(C)c1NC(=O)CSc1nsc(SCC(=O)Nc2c(C)cccc2C)c1C#N ZINC000002269678 524282226 /nfs/dbraw/zinc/28/22/26/524282226.db2.gz IKVSLGIYWYMEIR-UHFFFAOYSA-N 0 0 496.683 5.710 50 30 JKEARN Cc1cc(C)c(NC(=S)N/N=C2/CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)c(C)c1 ZINC000033096906 524304741 /nfs/dbraw/zinc/30/47/41/524304741.db2.gz OELSMFGDBBGEPC-GDWJVWIDSA-N 0 0 487.669 6.751 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1c(C)nc2ccc(Br)cc2c1-c1ccccc1 ZINC000013306229 524313501 /nfs/dbraw/zinc/31/35/01/524313501.db2.gz HZWCSMIUXXTHAF-NTCAYCPXSA-N 0 0 458.355 6.877 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1 ZINC000011867667 524313539 /nfs/dbraw/zinc/31/35/39/524313539.db2.gz UUBLHTAATTXYMH-DHZHZOJOSA-N 0 0 497.341 5.590 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1ccccc1Br ZINC000009319962 524314583 /nfs/dbraw/zinc/31/45/83/524314583.db2.gz WHHYCPLTGUJQBI-ZRDIBKRKSA-N 0 0 455.279 5.712 50 30 JKEARN COc1ccccc1/C=C1\Oc2cc(OCc3cccc(Oc4ccccc4)c3)ccc2C1=O ZINC000016719031 524321674 /nfs/dbraw/zinc/32/16/74/524321674.db2.gz AEEGEDUDXAORGS-QRQIAZFYSA-N 0 0 450.490 6.683 50 30 JKEARN COc1ccccc1CN=Nc1nc(-c2ccc(C)cc2)c(NC(=O)Cc2ccccc2)s1 ZINC000016806590 524327228 /nfs/dbraw/zinc/32/72/28/524327228.db2.gz AQSNKLWHGFFOHP-WPWMEQJKSA-N 0 0 456.571 5.754 50 30 JKEARN Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)S2)c1 ZINC000013881097 524360734 /nfs/dbraw/zinc/36/07/34/524360734.db2.gz NUEVLHOWZASIEI-UUYOSTAYSA-N 0 0 490.497 5.804 50 30 JKEARN COc1ccccc1C(=O)Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000003079595 524361136 /nfs/dbraw/zinc/36/11/36/524361136.db2.gz ZDGZUSIALRNAGP-UHFFFAOYSA-N 0 0 457.317 5.497 50 30 JKEARN COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000009281383 524363245 /nfs/dbraw/zinc/36/32/45/524363245.db2.gz OTLMBCQGJGCCGW-MTJSOVHGSA-N 0 0 451.272 5.293 50 30 JKEARN COc1ccccc1C(=O)Oc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N/c1ccc(Cl)cc1 ZINC000013839569 524363295 /nfs/dbraw/zinc/36/32/95/524363295.db2.gz YPHLDJKVTVCBEW-BGABXYSRSA-N 0 0 486.955 6.231 50 30 JKEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1Cl ZINC000020575862 524379147 /nfs/dbraw/zinc/37/91/47/524379147.db2.gz CXZJFYICYIHWBI-ODLFYWEKSA-N 0 0 478.954 5.035 50 30 JKEARN Cc1cccc(CN2C(=O)/C(=N\NC(=S)Nc3ccccc3C)c3cc(Br)ccc32)c1 ZINC000003044264 524384250 /nfs/dbraw/zinc/38/42/50/524384250.db2.gz IFEUDMLBSULZOG-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=Nc3ccccc3C)c3ccccc32)cc1 ZINC000012463025 524395715 /nfs/dbraw/zinc/39/57/15/524395715.db2.gz YWJVRXGSOSEGBL-GMFGVAGMSA-N 0 0 498.582 5.957 50 30 JKEARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=Nc4ccc(C)cc4)c4ccccc4C3c3ccccc32)cc1 ZINC000012447521 524396238 /nfs/dbraw/zinc/39/62/38/524396238.db2.gz VGBMPRHWWXXRDV-XORFNKKDSA-N 0 0 498.582 5.957 50 30 JKEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)cc2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729138 524408898 /nfs/dbraw/zinc/40/88/98/524408898.db2.gz SDNCBCFXJCMRPG-UHFFFAOYSA-N 0 0 462.544 5.008 50 30 JKEARN Cc1cc(C)cc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1 ZINC000020558967 524409104 /nfs/dbraw/zinc/40/91/04/524409104.db2.gz CBZSZQVRCXVKFB-OEAKJJBVSA-N 0 0 452.963 5.443 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3Br)o2)c1 ZINC000009442218 524409327 /nfs/dbraw/zinc/40/93/27/524409327.db2.gz GRLZBJKNCSPDNZ-UHFFFAOYSA-N 0 0 471.380 5.155 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1 ZINC000033472398 524409715 /nfs/dbraw/zinc/40/97/15/524409715.db2.gz PPEZKSNWCMMYOU-UHFFFAOYSA-N 0 0 457.559 5.183 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc(C(F)(F)F)nc4ccccc43)sc2C1 ZINC000009883339 524432381 /nfs/dbraw/zinc/43/23/81/524432381.db2.gz BMZGEFGVQQTBDE-NSHDSACASA-N 0 0 462.522 5.437 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)sc2C1 ZINC000008636910 524433172 /nfs/dbraw/zinc/43/31/72/524433172.db2.gz XCHWCSBFHRJXEI-HNNXBMFYSA-N 0 0 475.599 5.316 50 30 JKEARN COc1ccc(N2CCN(c3oc(-c4ccc(COc5cccc(C)c5)o4)nc3C#N)CC2)cc1 ZINC000008614958 524439111 /nfs/dbraw/zinc/43/91/11/524439111.db2.gz QLDIMVWIYQHXPP-UHFFFAOYSA-N 0 0 470.529 5.029 50 30 aggregator JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccco3)cc2)c1 ZINC000009462668 524447080 /nfs/dbraw/zinc/44/70/80/524447080.db2.gz DNEZPWLZVKEEEJ-AREMUKBSSA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccc(CN2c3ccc(Br)cc3[C@](O)(CC(=O)C=Cc3ccccc3)C2=O)cc1 ZINC000021343957 524484527 /nfs/dbraw/zinc/48/45/27/524484527.db2.gz HVNJHXIRJNSFTQ-HEAKDJBOSA-N 0 0 476.370 5.165 50 30 JKEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNc3cc(Cl)ccc3C)S2(=O)=O)cc1 ZINC000020558806 524486196 /nfs/dbraw/zinc/48/61/96/524486196.db2.gz SAICSJXJTLGJDM-OEAKJJBVSA-N 0 0 452.963 5.443 50 30 JKEARN COc1ccccc1COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000009421066 524496122 /nfs/dbraw/zinc/49/61/22/524496122.db2.gz BVHGLUHKORHJIY-RMORIDSASA-N 0 0 495.325 5.519 50 30 JKEARN Cc1cccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1C ZINC000020558971 524529950 /nfs/dbraw/zinc/52/99/50/524529950.db2.gz OTQNOLMMZRSSJZ-OEAKJJBVSA-N 0 0 452.963 5.443 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2cccc(Cl)c2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729039 524530356 /nfs/dbraw/zinc/53/03/56/524530356.db2.gz KIIRHTACWLPYRB-UHFFFAOYSA-N 0 0 464.972 5.214 50 30 JKEARN COc1ccccc1NC(=NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)C(F)(F)F ZINC000003198133 524531598 /nfs/dbraw/zinc/53/15/98/524531598.db2.gz IUZVEBMZDDECPH-UHFFFAOYSA-N 0 0 455.647 5.563 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\[C@H](C)c2ccccc2)c1 ZINC000013286135 524532258 /nfs/dbraw/zinc/53/22/58/524532258.db2.gz NBUUWXHPDGFRAX-NRSCBJRZSA-N 0 0 492.069 7.257 50 30 JKEARN COc1ccccc1N1CCN(C(=NC(=O)c2ccc(Cl)cc2)Nc2cc(C)cc(C)c2)CC1 ZINC000032946175 524541069 /nfs/dbraw/zinc/54/10/69/524541069.db2.gz CSZDRFXHBNVNSV-UHFFFAOYSA-N 0 0 477.008 5.396 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000009264408 524560120 /nfs/dbraw/zinc/56/01/20/524560120.db2.gz YPKHCSOWYPCLQL-JMQGSBJISA-N 0 0 495.535 6.487 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 ZINC000009264406 524560515 /nfs/dbraw/zinc/56/05/15/524560515.db2.gz YPKHCSOWYPCLQL-KWMCUTETSA-N 0 0 495.535 6.487 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)Cc2ccccc2)n1 ZINC000010075958 524575146 /nfs/dbraw/zinc/57/51/46/524575146.db2.gz QWFWEGRWDJLHNF-UHFFFAOYSA-N 0 0 460.969 5.247 50 30 JKEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(Cl)cc2Cl)NCCc2c[nH]c3ccccc23)n1 ZINC000014671506 524576715 /nfs/dbraw/zinc/57/67/15/524576715.db2.gz PETBEFGOQOJXRR-UHFFFAOYSA-N 0 0 481.387 5.322 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000004718185 524579837 /nfs/dbraw/zinc/57/98/37/524579837.db2.gz DTKYZMSDGRVEPV-JOCHJYFZSA-N 0 0 480.952 5.194 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2Cl)n1 ZINC000004075194 524580119 /nfs/dbraw/zinc/58/01/19/524580119.db2.gz UKERWPKXNIMVOM-JOCHJYFZSA-N 0 0 470.400 5.940 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccccc2C(F)(F)F)n1 ZINC000027532695 524581097 /nfs/dbraw/zinc/58/10/97/524581097.db2.gz ICYTWMHFBGNEEM-QFIPXVFZSA-N 0 0 469.507 5.652 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000006015358 524586677 /nfs/dbraw/zinc/58/66/77/524586677.db2.gz PRBRLJJDBAQSDI-QFIPXVFZSA-N 0 0 467.363 5.064 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000001440981 524590561 /nfs/dbraw/zinc/59/05/61/524590561.db2.gz UMVSBYDVSPCHRZ-UOODYVSWSA-N 0 0 469.563 5.056 50 30 JKEARN Cc1cccc(NC(=O)Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)c1 ZINC000009311669 524609048 /nfs/dbraw/zinc/60/90/48/524609048.db2.gz CZFKRQCCGNMUST-RDRPBHBLSA-N 0 0 452.558 5.176 50 30 JKEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3F)S2)cc1 ZINC000009428677 524610153 /nfs/dbraw/zinc/61/01/53/524610153.db2.gz GYTJCAOANVSGFC-PCKLGSBKSA-N 0 0 495.551 5.176 50 30 JKEARN COc1ccc(NC(=O)c2c(/N=C/c3ccc(N(C)C)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 ZINC000009907627 524621227 /nfs/dbraw/zinc/62/12/27/524621227.db2.gz QCQYMQHQGDSTMN-UZOOHMMHSA-N 0 0 489.685 6.977 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2cccc([N+](=O)[O-])c2)CCCCC3)c(OC)c1 ZINC000015946509 524622456 /nfs/dbraw/zinc/62/24/56/524622456.db2.gz YAHBMKUTFGMWAL-CVKSISIWSA-N 0 0 479.558 5.945 50 30 JKEARN Cc1cccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1C ZINC000021722212 524628745 /nfs/dbraw/zinc/62/87/45/524628745.db2.gz UQSFAPPUFRNCGM-AREMUKBSSA-N 0 0 455.558 6.745 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)c1 ZINC000002729968 524648785 /nfs/dbraw/zinc/64/87/85/524648785.db2.gz MANFRULZLDJPJL-XOFWUJAUSA-N 0 0 463.990 5.809 50 30 JKEARN Cc1ccc(CSc2ncc(Br)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 ZINC000027794871 524649408 /nfs/dbraw/zinc/64/94/08/524649408.db2.gz QXFMGQCPBNOBEB-UHFFFAOYSA-N 0 0 499.459 5.904 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@@H](c2ccc(Br)cc2)C2C(=O)CCCC2=N3)c(C)c1 ZINC000020134157 524649736 /nfs/dbraw/zinc/64/97/36/524649736.db2.gz QSVQHXQDRIRFQZ-QFIPXVFZSA-N 0 0 495.446 5.972 50 30 JKEARN COc1ccc(NC(=S)N/N=C2/CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)cc1 ZINC000033096902 524664313 /nfs/dbraw/zinc/66/43/13/524664313.db2.gz KKXWJRBSFDFHMF-OLFWJLLRSA-N 0 0 475.614 5.834 50 30 JKEARN Cc1cccc(NC(=S)N/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccc(Br)cc32)c1 ZINC000003044334 524665839 /nfs/dbraw/zinc/66/58/39/524665839.db2.gz LDCXVUOKGVTKMQ-MEFGMAGPSA-N 0 0 497.393 5.134 50 30 JKEARN Cc1cccc(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c1 ZINC000003041349 524666596 /nfs/dbraw/zinc/66/65/96/524666596.db2.gz YEVDEGSZSZFGCU-MEFGMAGPSA-N 0 0 452.942 5.025 50 30 JKEARN Cc1cccc(Nc2nc3nonc3[nH]c2=NN=Cc2ccc(-c3ccc([N+](=O)[O-])c(C)c3)o2)c1C ZINC000012462916 524699926 /nfs/dbraw/zinc/69/99/26/524699926.db2.gz FOQLJVXOVHHZPK-BRJLIKDPSA-N 0 0 484.476 5.296 50 30 JKEARN Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2cccc(I)c2)S1 ZINC000009907469 524721091 /nfs/dbraw/zinc/72/10/91/524721091.db2.gz PBYWDKUDBZOXCZ-NVNXTCNLSA-N 0 0 454.720 5.145 50 30 JKEARN Cc1ccc(Cl)cc1N1CCN(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)CC1 ZINC000020178415 524735771 /nfs/dbraw/zinc/73/57/71/524735771.db2.gz UOKDNUKKVFOMPX-UHFFFAOYSA-N 0 0 482.933 6.554 50 30 JKEARN Cc1cccc(OCCCOc2ccc([N+](=O)[O-])cc2C=NN=c2[nH]c3ccccc3s2)c1 ZINC000009763173 524736914 /nfs/dbraw/zinc/73/69/14/524736914.db2.gz SRJXQSAVCQQZCX-PCLIKHOPSA-N 0 0 462.531 5.807 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000015413729 524743225 /nfs/dbraw/zinc/74/32/25/524743225.db2.gz YTLMLEWYPAMDSY-HFJWLAOPSA-N 0 0 470.594 5.757 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000022611932 524743981 /nfs/dbraw/zinc/74/39/81/524743981.db2.gz ILBFQLYDJKWIBY-LYZGTLIUSA-N 0 0 471.597 5.933 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cccc(F)c2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000012416383 524744036 /nfs/dbraw/zinc/74/40/36/524744036.db2.gz WFUQZMQFCWZETK-WGDIFIGCSA-N 0 0 488.584 5.896 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000001204113 524744400 /nfs/dbraw/zinc/74/44/00/524744400.db2.gz IFRULVALOPGXBF-IQGLISFBSA-N 0 0 465.977 5.662 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1 ZINC000009482728 524746203 /nfs/dbraw/zinc/74/62/03/524746203.db2.gz IYAALJYUQITFHG-GDLZYMKVSA-N 0 0 482.580 5.917 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccccc3C)nn21 ZINC000020850929 524746342 /nfs/dbraw/zinc/74/63/42/524746342.db2.gz XAWOEWAXSSHELQ-HSZRJFAPSA-N 0 0 460.603 5.546 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000009185113 524746424 /nfs/dbraw/zinc/74/64/24/524746424.db2.gz RXAKGIJFIXLRAY-HXUWFJFHSA-N 0 0 462.552 5.458 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000009186697 524746843 /nfs/dbraw/zinc/74/68/43/524746843.db2.gz OIMUOHURBUBXQP-OAQYLSRUSA-N 0 0 460.486 5.227 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(N)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2 ZINC000002971721 524747208 /nfs/dbraw/zinc/74/72/08/524747208.db2.gz OSNJJLAUHIOUSA-SANMLTNESA-N 0 0 499.010 6.321 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000009273213 524747411 /nfs/dbraw/zinc/74/74/11/524747411.db2.gz TVDAMGVGORVIFT-JOCHJYFZSA-N 0 0 490.968 6.050 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)N(c2ccccc2)[C@H]2CC(C)(C)CC(=O)[C@H]12 ZINC000009355106 524747903 /nfs/dbraw/zinc/74/79/03/524747903.db2.gz RGUCLKHGCDFNOL-NJTBCWBZSA-N 0 0 457.614 6.316 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1nc(C)c(C)s1 ZINC000009275747 524747964 /nfs/dbraw/zinc/74/79/64/524747964.db2.gz XMKNBLMUQGYCBR-LJQANCHMSA-N 0 0 454.935 5.205 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F ZINC000000781645 524749417 /nfs/dbraw/zinc/74/94/17/524749417.db2.gz AHPZLLYYUFDYAE-MYUZEXMDSA-N 0 0 475.560 5.682 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CCC2 ZINC000001429730 524750306 /nfs/dbraw/zinc/75/03/06/524750306.db2.gz GBQHBLAMBHFCGH-IBGZPJMESA-N 0 0 460.599 5.815 50 30 JKEARN COc1ccc(OC)c(/C=C/C(=O)c2c(C)nc3ccc(Br)cc3c2-c2ccccc2)c1 ZINC000009019295 524800201 /nfs/dbraw/zinc/80/02/01/524800201.db2.gz NGHSBNCFTHQYHQ-UKTHLTGXSA-N 0 0 488.381 6.886 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000010013509 524802205 /nfs/dbraw/zinc/80/22/05/524802205.db2.gz RQUMQERHUUCZOY-MMTVBGGISA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000010013515 524802235 /nfs/dbraw/zinc/80/22/35/524802235.db2.gz NPCIEHZMDIKUAQ-NGOKVRLYSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2OC)CC[C@H](C)C3)c1 ZINC000009907673 524803013 /nfs/dbraw/zinc/80/30/13/524803013.db2.gz AQOSRUBUKYHKRI-ZXSUQFSISA-N 0 0 464.587 5.902 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000001426909 524803773 /nfs/dbraw/zinc/80/37/73/524803773.db2.gz ACONRQISCWNJEC-QUGAMOGWSA-N 0 0 488.584 5.896 50 30 JKEARN COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)NCc1ccco1 ZINC000021722159 524804242 /nfs/dbraw/zinc/80/42/42/524804242.db2.gz NWIUHMYNVUSSPK-SANMLTNESA-N 0 0 471.557 5.814 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc(Br)c1 ZINC000009272512 524804394 /nfs/dbraw/zinc/80/43/94/524804394.db2.gz ZJKIDXVMCGTWGJ-NRFANRHFSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3cccc(F)c3)nn21 ZINC000020850544 524805411 /nfs/dbraw/zinc/80/54/11/524805411.db2.gz SDHXMUWJOZMTDC-QFIPXVFZSA-N 0 0 464.566 5.376 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCC(=O)c3ccc(F)cc3)nn21 ZINC000020850176 524806028 /nfs/dbraw/zinc/80/60/28/524806028.db2.gz BLVUFWYWAKEFDL-QHCPKHFHSA-N 0 0 492.576 5.059 50 30 JKEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(C(C)(C)C)cc3)c3nc4ccccc4nc32)c1 ZINC000002368013 524809298 /nfs/dbraw/zinc/80/92/98/524809298.db2.gz LZQVWEIQJGKMPA-OCSSWDANSA-N 0 0 497.624 5.488 50 30 JKEARN C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000020624890 524883755 /nfs/dbraw/zinc/88/37/55/524883755.db2.gz WXVVYZNDIKTCAH-KPNMMZSSSA-N 0 0 482.374 5.995 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000019761536 524888891 /nfs/dbraw/zinc/88/88/91/524888891.db2.gz BDIRTTXPYYSWFV-AFMDSPMNSA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000009271907 524890586 /nfs/dbraw/zinc/89/05/86/524890586.db2.gz CAZSKPFHINDXFC-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)cc1 ZINC000002622801 524897077 /nfs/dbraw/zinc/89/70/77/524897077.db2.gz NEHYXWBCGRTZSZ-UHFFFAOYSA-N 0 0 496.640 5.800 50 30 JKEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2cc(C)c(C)cc2N[C@@H]3c2ccncc2)c1 ZINC000016426755 524910665 /nfs/dbraw/zinc/91/06/65/524910665.db2.gz ANYDWTLFGIKHNA-WHLCRQNOSA-N 0 0 455.558 5.695 50 30 JKEARN Cc1ccc(N2C(=O)c3ccccc3/C(=C/NN=C(c3ccccc3)c3ccccc3)C2=O)cc1C ZINC000016044091 524931249 /nfs/dbraw/zinc/93/12/49/524931249.db2.gz FXLDTHUGXBUISG-RRAHZORUSA-N 0 0 471.560 5.874 50 30 JKEARN Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(F)c3)C3=C2CC(C)(C)CC3=O)cc1C ZINC000009775633 524934880 /nfs/dbraw/zinc/93/48/80/524934880.db2.gz ILBAZNVZOKPHRJ-UHFFFAOYSA-N 0 0 471.616 7.333 50 30 JKEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)cc1 ZINC000008614946 524974674 /nfs/dbraw/zinc/97/46/74/524974674.db2.gz YPDVATCVOMUNOS-UHFFFAOYSA-N 0 0 490.947 5.374 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000009375222 524976132 /nfs/dbraw/zinc/97/61/32/524976132.db2.gz JXAAXQIFDARDGC-IZHWHUGBSA-N 0 0 494.374 6.095 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009123781 524976194 /nfs/dbraw/zinc/97/61/94/524976194.db2.gz JPTIBPJAVQXKAX-OYHNWAKOSA-N 0 0 474.582 5.547 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009464816 524977182 /nfs/dbraw/zinc/97/71/82/524977182.db2.gz FRLZJBRLEXCIQV-SSOJOUAXSA-N 0 0 473.956 5.484 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009292565 524978667 /nfs/dbraw/zinc/97/86/67/524978667.db2.gz RQIKGWQXVBRHLN-PPHZAIPVSA-N 0 0 481.592 6.086 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000016293742 525019705 /nfs/dbraw/zinc/01/97/05/525019705.db2.gz BXNIPQMSGDYRKR-QHCPKHFHSA-N 0 0 468.519 6.257 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Oc3ccccc3)c2)nc1 ZINC000018178922 525020001 /nfs/dbraw/zinc/02/00/01/525020001.db2.gz RXYHNQSTRPUBKZ-MHZLTWQESA-N 0 0 465.553 5.789 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc3c(c2)c2ccccc2n3C)nc1 ZINC000019832272 525021307 /nfs/dbraw/zinc/02/13/07/525021307.db2.gz TWJUDMXHUOZYNK-MUUNZHRXSA-N 0 0 476.580 5.642 50 30 JKEARN Cc1ccccc1NC(=NCCc1c[nH]c2ccccc12)NC(=O)c1ccccc1C(F)(F)F ZINC000015728927 525042017 /nfs/dbraw/zinc/04/20/17/525042017.db2.gz DUZRDAJWAXELRB-UHFFFAOYSA-N 0 0 464.491 5.745 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(OCc3ccccc3)cc2)no1 ZINC000009359472 525049987 /nfs/dbraw/zinc/04/99/87/525049987.db2.gz AHUKXSVCUUGTLV-AREMUKBSSA-N 0 0 480.520 5.653 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c(C)c1 ZINC000020357018 525060810 /nfs/dbraw/zinc/06/08/10/525060810.db2.gz JLAPVPBLHLILJV-NDEPHWFRSA-N 0 0 469.585 6.152 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1C ZINC000021722040 525061143 /nfs/dbraw/zinc/06/11/43/525061143.db2.gz NSJSITBZCCYEEZ-MHZLTWQESA-N 0 0 457.599 5.984 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccs2)cc1C ZINC000021722239 525149308 /nfs/dbraw/zinc/14/93/08/525149308.db2.gz QKOFAMIVQNCZDE-SANMLTNESA-N 0 0 471.626 7.213 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c(Cl)c1 ZINC000021722202 525149350 /nfs/dbraw/zinc/14/93/50/525149350.db2.gz MBUYWXSVTJKTHA-VWLOTQADSA-N 0 0 475.976 7.090 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000009264403 525150864 /nfs/dbraw/zinc/15/08/64/525150864.db2.gz TYOLAIMVNHOQOE-VKGTZQKMSA-N 0 0 479.536 6.787 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3N=C3C[C@H](c4ccco4)CC(=O)C3[C@@H]2c2ccccc2)cc1 ZINC000009264298 525151273 /nfs/dbraw/zinc/15/12/73/525151273.db2.gz JSDBJYDKJDDPFX-CHJDUVSTSA-N 0 0 489.575 7.194 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3N=C3C[C@@H](c4ccco4)CC(=O)C3[C@@H]2c2ccccc2)cc1 ZINC000009264296 525151788 /nfs/dbraw/zinc/15/17/88/525151788.db2.gz JSDBJYDKJDDPFX-RCRUUEGKSA-N 0 0 489.575 7.194 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1 ZINC000009424628 525172097 /nfs/dbraw/zinc/17/20/97/525172097.db2.gz GJIXZBQGYRICKW-HHHXNRCGSA-N 0 0 495.531 5.651 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000009359424 525172267 /nfs/dbraw/zinc/17/22/67/525172267.db2.gz HGKSAOFIQSMGSB-HHHXNRCGSA-N 0 0 491.547 5.143 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)cc1 ZINC000009425097 525172930 /nfs/dbraw/zinc/17/29/30/525172930.db2.gz OBOCAZFKAPCENA-SANMLTNESA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1 ZINC000009424629 525173247 /nfs/dbraw/zinc/17/32/47/525173247.db2.gz GJIXZBQGYRICKW-MHZLTWQESA-N 0 0 495.531 5.651 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1 ZINC000009359400 525173471 /nfs/dbraw/zinc/17/34/71/525173471.db2.gz DTTBTDCFUDTLRZ-AREMUKBSSA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1 ZINC000009424321 525173599 /nfs/dbraw/zinc/17/35/99/525173599.db2.gz BVXDEMXPHTXNIV-MHZLTWQESA-N 0 0 495.531 5.651 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009424320 525173636 /nfs/dbraw/zinc/17/36/36/525173636.db2.gz BVXDEMXPHTXNIV-HHHXNRCGSA-N 0 0 495.531 5.651 50 30 JKEARN Cc1ccccc1COc1ccc2c(c1)/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)CC(C)(C)O2 ZINC000033096898 525175205 /nfs/dbraw/zinc/17/52/05/525175205.db2.gz XMIJHYHFPNRACE-ZXPTYKNPSA-N 0 0 487.669 6.949 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850258 525185802 /nfs/dbraw/zinc/18/58/02/525185802.db2.gz DGMPSEGWYPNPGG-QFIPXVFZSA-N 0 0 475.574 5.445 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850919 525186044 /nfs/dbraw/zinc/18/60/44/525186044.db2.gz WWTCAUWBZRADIR-QFIPXVFZSA-N 0 0 499.467 6.844 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850255 525187720 /nfs/dbraw/zinc/18/77/20/525187720.db2.gz DGMPSEGWYPNPGG-JOCHJYFZSA-N 0 0 475.574 5.445 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850916 525188512 /nfs/dbraw/zinc/18/85/12/525188512.db2.gz WWTCAUWBZRADIR-JOCHJYFZSA-N 0 0 499.467 6.844 50 30 JKEARN COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009359476 525215981 /nfs/dbraw/zinc/21/59/81/525215981.db2.gz UPAJZNFCZMYQMN-YZGDDWERSA-N 0 0 455.510 5.195 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000010013524 525216027 /nfs/dbraw/zinc/21/60/27/525216027.db2.gz IUQVJLYNXIKZMU-XMMPIXPASA-N 0 0 464.537 5.086 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009861167 525216414 /nfs/dbraw/zinc/21/64/14/525216414.db2.gz ICRWDSZFLZYPFY-JOCHJYFZSA-N 0 0 496.405 5.095 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000010013528 525216574 /nfs/dbraw/zinc/21/65/74/525216574.db2.gz YKHXYOAHPOFJKP-XMMPIXPASA-N 0 0 482.527 5.225 50 30 JKEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccccc3)S2)c(C)c1 ZINC000027522406 525218127 /nfs/dbraw/zinc/21/81/27/525218127.db2.gz BVCYMKKJEMXZOS-CSGLMTGXSA-N 0 0 487.581 5.193 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000009241134 525220052 /nfs/dbraw/zinc/22/00/52/525220052.db2.gz JNPQESOZNSTTFL-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002151150 525224856 /nfs/dbraw/zinc/22/48/56/525224856.db2.gz WNTXAYQREUPPPP-SANMLTNESA-N 0 0 478.592 5.995 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4cccc(Cl)c4)nn32)cc1OC ZINC000009856552 525225953 /nfs/dbraw/zinc/22/59/53/525225953.db2.gz IELREQRZBOLMRH-JOCHJYFZSA-N 0 0 482.993 5.263 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C2CC2)c(OC)c1OC ZINC000009130434 525226204 /nfs/dbraw/zinc/22/62/04/525226204.db2.gz AIEDEWYUQNGEGQ-XMMPIXPASA-N 0 0 476.573 5.265 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cccc(F)c4)nn32)cc1 ZINC000020850506 525226429 /nfs/dbraw/zinc/22/64/29/525226429.db2.gz RWXYTJRQWZJTTO-JOCHJYFZSA-N 0 0 464.566 5.376 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Nc2ccccc2C)cc1 ZINC000021722886 525226651 /nfs/dbraw/zinc/22/66/51/525226651.db2.gz PSTYGNJMEYYHTE-MUUNZHRXSA-N 0 0 481.596 6.852 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000021722437 525228243 /nfs/dbraw/zinc/22/82/43/525228243.db2.gz HLZQMRKTCBLBOV-XHCCPWGMSA-N 0 0 456.542 5.845 50 30 JKEARN COc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3ccccc3N2C(=O)COc2ccccc2)cc1 ZINC000009429535 525228267 /nfs/dbraw/zinc/22/82/67/525228267.db2.gz RJAPEJAXVQGLQK-ADXZGYQBSA-N 0 0 468.553 5.527 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3nc4ccccc4n32)c(OC)c1 ZINC000010035361 525229007 /nfs/dbraw/zinc/22/90/07/525229007.db2.gz NSILPKYXIGVCAE-XGCWNURASA-N 0 0 485.971 6.123 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009934367 525229292 /nfs/dbraw/zinc/22/92/92/525229292.db2.gz DSNXBFFWWZYSJQ-IIMAJNMQSA-N 0 0 498.579 5.633 50 30 JKEARN COc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1 ZINC000009129348 525229383 /nfs/dbraw/zinc/22/93/83/525229383.db2.gz SSZBAEGXERSWHE-QFIPXVFZSA-N 0 0 457.570 5.496 50 30 biogenic JKEARN COc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCCCO5)cc1OC ZINC000013576740 525229618 /nfs/dbraw/zinc/22/96/18/525229618.db2.gz MUHJVLKEUVWDSX-NRFANRHFSA-N 0 0 487.596 5.505 50 30 biogenic JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@H]3c3ccccc3)C2)cc1 ZINC000018250695 525230271 /nfs/dbraw/zinc/23/02/71/525230271.db2.gz YAYNSBQENZSMRD-SIBVEZHUSA-N 0 0 492.497 6.158 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(OC)c2OC)cc1 ZINC000004132824 525230286 /nfs/dbraw/zinc/23/02/86/525230286.db2.gz FYNNJGLCGRYEOB-XRHLQHRESA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)cc2)cc1OC ZINC000000883323 525230364 /nfs/dbraw/zinc/23/03/64/525230364.db2.gz LCJJNZUNALVNOD-WRONEBCDSA-N 0 0 484.552 5.609 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccc(O)c2)cc1 ZINC000000861497 525230416 /nfs/dbraw/zinc/23/04/16/525230416.db2.gz AHOKIQATDMSUSH-DCFHFQCYSA-N 0 0 473.569 5.248 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(C)cc2)cc1 ZINC000004068360 525230525 /nfs/dbraw/zinc/23/05/25/525230525.db2.gz ZWQHIDVGJMNFGB-SETSBSEESA-N 0 0 493.603 6.109 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(F)c(F)c2)cc1OC ZINC000000709748 525230544 /nfs/dbraw/zinc/23/05/44/525230544.db2.gz BNVMNDMPSBCPFO-CBZJRKILSA-N 0 0 462.496 5.962 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Br)ccc2F)cc1 ZINC000016426579 525230636 /nfs/dbraw/zinc/23/06/36/525230636.db2.gz PJGQWASYXLLCFD-QMTYFTJSSA-N 0 0 493.376 6.576 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)cc2OC)cc1 ZINC000004132985 525231107 /nfs/dbraw/zinc/23/11/07/525231107.db2.gz TWVVTFDTUWOAMN-XDBZFTIUSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccccc3c2=O)cc1OC ZINC000018106345 525231305 /nfs/dbraw/zinc/23/13/05/525231305.db2.gz BCVNRUWVBAVXIF-RBSBEOHCSA-N 0 0 494.547 5.790 50 30 biogenic JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3ccccc3)C2)cc1OC ZINC000009546512 525232441 /nfs/dbraw/zinc/23/24/41/525232441.db2.gz MXYOQEIQLIQKRY-PPHZAIPVSA-N 0 0 451.526 5.469 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3cccc(Cl)c3)C2)cc1 ZINC000009546502 525232535 /nfs/dbraw/zinc/23/25/35/525232535.db2.gz MKRFUQHDJLLBJJ-HFJWLAOPSA-N 0 0 455.945 6.114 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Br)cc1 ZINC000000685677 525233155 /nfs/dbraw/zinc/23/31/55/525233155.db2.gz UHTFOCJLPISSAC-QLXKLKPCSA-N 0 0 475.386 6.437 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Br)cc2)cc1 ZINC000021660425 525234374 /nfs/dbraw/zinc/23/43/74/525234374.db2.gz JUNVUPIEMCTEHQ-AOMKIAJQSA-N 0 0 465.347 5.712 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2/c3cc(Br)ccc3N(Cc3cccc(C)c3)C2=O)cc1 ZINC000003044282 525263880 /nfs/dbraw/zinc/26/38/80/525263880.db2.gz YZXPXPOWLXMPFE-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1 ZINC000003041200 525264336 /nfs/dbraw/zinc/26/43/36/525264336.db2.gz RBDVCXPKARLFQP-MEFGMAGPSA-N 0 0 452.942 5.025 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2/c3cc(Br)ccc3N(Cc3ccccc3C)C2=O)cc1 ZINC000003043937 525264411 /nfs/dbraw/zinc/26/44/11/525264411.db2.gz IPPIMPVHGNUZBV-QYQHSDTDSA-N 0 0 493.430 5.303 50 30 JKEARN Cc1ccccc1NC(=S)N/N=C1\C(=O)N(Cc2c(F)cccc2Cl)c2ccccc21 ZINC000003041209 525266393 /nfs/dbraw/zinc/26/63/93/525266393.db2.gz AKCULQPIWZMYGY-MEFGMAGPSA-N 0 0 452.942 5.025 50 30 JKEARN COc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000671871 525266328 /nfs/dbraw/zinc/26/63/28/525266328.db2.gz CSPMJCBJPVAGFP-MHZLTWQESA-N 0 0 452.554 6.148 50 30 JKEARN Cc1ccccc1NC(=S)N/N=C1\C(=O)N(Cc2ccc(F)cc2)c2ccc(Br)cc21 ZINC000003044313 525267257 /nfs/dbraw/zinc/26/72/57/525267257.db2.gz CHURLTWOUDOIEQ-MEFGMAGPSA-N 0 0 497.393 5.134 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OCc1ccccc1 ZINC000000694510 525268806 /nfs/dbraw/zinc/26/88/06/525268806.db2.gz LLCZEDBPVPRULD-NDEPHWFRSA-N 0 0 454.570 6.496 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)c1OC ZINC000000720518 525269128 /nfs/dbraw/zinc/26/91/28/525269128.db2.gz LNXSLEXSSAJHRB-DXPJPUQTSA-N 0 0 490.987 6.345 50 30 JKEARN COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)O[C@H](c3ccccc3)[C@@]23CC/C(=C\c2ccccc2)C3=O)cc1 ZINC000033670552 525273015 /nfs/dbraw/zinc/27/30/15/525273015.db2.gz RKBDOAXHCTZDTQ-CERSPAEISA-N 0 0 494.631 6.862 50 30 biogenic JKEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000009130365 525279833 /nfs/dbraw/zinc/27/98/33/525279833.db2.gz GCPXTLBSNXVMGC-CPJSRVTESA-N 0 0 463.537 5.545 50 30 JKEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC ZINC000012349600 525279929 /nfs/dbraw/zinc/27/99/29/525279929.db2.gz BLERLRITPDEZDF-XDHUDOTRSA-N 0 0 499.592 5.203 50 30 JKEARN Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21 ZINC000003860919 525309805 /nfs/dbraw/zinc/30/98/05/525309805.db2.gz PRZSXZWFJHEZBJ-UHFFFAOYSA-N 0 0 466.599 5.972 50 30 JKEARN Cc1cc([O-])c(C[NH+]2CCCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020625263 525314213 /nfs/dbraw/zinc/31/42/13/525314213.db2.gz SNJDWICKKYRDDV-JAIQZWGSSA-N 0 0 454.320 5.421 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccccc3C)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872775 525327766 /nfs/dbraw/zinc/32/77/66/525327766.db2.gz NJVJXJVDYSZNKI-CVKSISIWSA-N 0 0 468.521 5.638 50 30 JKEARN Cc1cc(O)cc(C)c1NC(=NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000016738394 525335805 /nfs/dbraw/zinc/33/58/05/525335805.db2.gz RGTNZZKGLODBFM-UHFFFAOYSA-N 0 0 459.365 5.019 50 30 JKEARN CSC1=N/C(=N\c2ccc(C)cc2)C2(CCC(C(C)(C)C)CC2)N1c1ccc(NC(C)=O)cc1 ZINC000020805796 525342136 /nfs/dbraw/zinc/34/21/36/525342136.db2.gz MPGLQDDFFLPAAM-JVCXMKTPSA-N 0 0 476.690 7.198 50 30 JKEARN COc1ccc([C@H](CC(=O)c2ccc3ccccc3c2)[C@@H](C#N)c2c(Cl)cccc2Cl)cc1 ZINC000004546619 525346505 /nfs/dbraw/zinc/34/65/05/525346505.db2.gz PFIWTYNMAXZESF-BJKOFHAPSA-N 0 0 474.387 7.819 50 30 JKEARN Cc1ccc(OC(=O)c2ccccc2Br)c(/C=C2\Sc3ccccc3C2=O)c1 ZINC000002282617 525366714 /nfs/dbraw/zinc/36/67/14/525366714.db2.gz FXGMLCCIODXDKW-BKUYFWCQSA-N 0 0 451.341 6.306 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000009334403 525368829 /nfs/dbraw/zinc/36/88/29/525368829.db2.gz IZDQDOPUGMLFHE-VWLOTQADSA-N 0 0 490.987 5.857 50 30 JKEARN Cc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000010013612 525377958 /nfs/dbraw/zinc/37/79/58/525377958.db2.gz GKACPTPUOJAHCY-RBTNQOKQSA-N 0 0 466.556 6.134 50 30 JKEARN COc1ccc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009374208 525382940 /nfs/dbraw/zinc/38/29/40/525382940.db2.gz UPAJZNFCZMYQMN-UMEWRJQLSA-N 0 0 455.510 5.195 50 30 JKEARN COc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000019901244 525384359 /nfs/dbraw/zinc/38/43/59/525384359.db2.gz KEIODEBUAJSKHE-QFIPXVFZSA-N 0 0 487.438 5.074 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 ZINC000019761957 525385420 /nfs/dbraw/zinc/38/54/20/525385420.db2.gz YTUDVERPOMYTCB-FNZWTVRRSA-N 0 0 480.004 5.909 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000000848019 525387514 /nfs/dbraw/zinc/38/75/14/525387514.db2.gz NFXOEKCCTFJGGL-QCDSWUKFSA-N 0 0 493.603 5.843 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC ZINC000009270730 525392071 /nfs/dbraw/zinc/39/20/71/525392071.db2.gz QXJVELDPJUWENR-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000009076295 525393842 /nfs/dbraw/zinc/39/38/42/525393842.db2.gz JAYOIJZNJHJHCR-MMTVBGGISA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2Cc2nc3ccccc3[nH]2)cc1 ZINC000008695082 525394055 /nfs/dbraw/zinc/39/40/55/525394055.db2.gz SNVVYMOBFRACSA-LJAQVGFWSA-N 0 0 478.596 6.388 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1 ZINC000015826272 525394116 /nfs/dbraw/zinc/39/41/16/525394116.db2.gz LHFMJWYWGQCIAW-VWLOTQADSA-N 0 0 458.583 6.214 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cc(C)ccc4C)nn32)cc1 ZINC000020850598 525394345 /nfs/dbraw/zinc/39/43/45/525394345.db2.gz PYALUDHOUSJOFG-DEOSSOPVSA-N 0 0 474.630 5.854 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc(C)cc4C)nn32)cc1 ZINC000020850695 525394507 /nfs/dbraw/zinc/39/45/07/525394507.db2.gz AEBCCHRZNPGMRA-DEOSSOPVSA-N 0 0 474.630 5.854 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC ZINC000012384444 525394747 /nfs/dbraw/zinc/39/47/47/525394747.db2.gz WVVRUQPLNGQVIT-NDEPHWFRSA-N 0 0 482.580 6.161 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccs2)cc1OC ZINC000000838596 525395840 /nfs/dbraw/zinc/39/58/40/525395840.db2.gz VMHNWPXHTZNJHO-CLYVBNDRSA-N 0 0 493.625 5.613 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2sccc2C)cc1 ZINC000016265972 525396959 /nfs/dbraw/zinc/39/69/59/525396959.db2.gz XLKUEBKIOXSQHT-NIYFSFCBSA-N 0 0 485.609 5.460 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(C)cc3)C2)cc1 ZINC000001409566 525397596 /nfs/dbraw/zinc/39/75/96/525397596.db2.gz DOOHCHITPZTKBT-KPURRNSFSA-N 0 0 452.554 5.924 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]3c2ccc(C)cc2)cc1 ZINC000004068361 525397915 /nfs/dbraw/zinc/39/79/15/525397915.db2.gz ZWQHIDVGJMNFGB-RNAHPLFWSA-N 0 0 493.603 6.109 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 ZINC000000709612 525397995 /nfs/dbraw/zinc/39/79/95/525397995.db2.gz OJMWFVLFGLBCOF-CRYYWNKWSA-N 0 0 472.541 5.398 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000009379684 525398318 /nfs/dbraw/zinc/39/83/18/525398318.db2.gz GXEOHWSJAVCQQL-NGOKVRLYSA-N 0 0 456.517 5.755 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000000681716 525398399 /nfs/dbraw/zinc/39/83/99/525398399.db2.gz INPCCUYFMCUOJH-AKJBCIBTSA-N 0 0 475.932 6.236 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1OC ZINC000000648477 525398416 /nfs/dbraw/zinc/39/84/16/525398416.db2.gz ZPYJLMNAURGBIH-NFQMXDRXSA-N 0 0 493.575 5.404 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2cccc(F)c2)cc1 ZINC000000707913 525398467 /nfs/dbraw/zinc/39/84/67/525398467.db2.gz JKGFWLWSFRXFOO-FQRUVTKNSA-N 0 0 463.549 5.395 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000009058961 525398483 /nfs/dbraw/zinc/39/84/83/525398483.db2.gz CUIQSYULMXNJDN-IIMAJNMQSA-N 0 0 498.579 5.633 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3ccccc3Cl)C2)cc1OC ZINC000009546521 525399349 /nfs/dbraw/zinc/39/93/49/525399349.db2.gz KQZUKMZWRVYODC-XGCWNURASA-N 0 0 485.971 6.123 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2coc3ccc(C)cc3c2=O)cc1 ZINC000001214474 525399512 /nfs/dbraw/zinc/39/95/12/525399512.db2.gz DAGIFLQVGWBHKM-XBBWARJSSA-N 0 0 478.548 6.090 50 30 biogenic JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000004171950 525431366 /nfs/dbraw/zinc/43/13/66/525431366.db2.gz WWNOXFQASRCCAJ-RUZDIDTESA-N 0 0 473.533 5.070 50 30 JKEARN Cc1ccccc1[C@H]1C(C(=O)Nc2ccccc2F)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000010013611 525433195 /nfs/dbraw/zinc/43/31/95/525433195.db2.gz GKACPTPUOJAHCY-KMRXNPHXSA-N 0 0 466.556 6.134 50 30 JKEARN COc1ccc([C@H]2c3c([nH]nc3-c3ccc([N+](=O)[O-])cc3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020556888 525440556 /nfs/dbraw/zinc/44/05/56/525440556.db2.gz QHUMQBGNKMQSFQ-OAQYLSRUSA-N 0 0 474.517 5.203 50 30 JKEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)o2)cc1C ZINC000033027172 525443272 /nfs/dbraw/zinc/44/32/72/525443272.db2.gz OFZITBAUGNGGLW-UHFFFAOYSA-N 0 0 454.530 5.329 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000009288722 525444036 /nfs/dbraw/zinc/44/40/36/525444036.db2.gz BQNHKQBKSGHMEW-JTSKRJEESA-N 0 0 496.369 6.088 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CSCc1ccccc1 ZINC000002865496 525445069 /nfs/dbraw/zinc/44/50/69/525445069.db2.gz TUDTZPJHQYLXFA-NRFANRHFSA-N 0 0 455.410 6.829 50 30 JKEARN COc1ccc2[nH]cc(CCNC(=NC(=O)Nc3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c2c1 ZINC000014671802 525489841 /nfs/dbraw/zinc/48/98/41/525489841.db2.gz AVRSUVSXVCNPOU-UHFFFAOYSA-N 0 0 491.983 5.069 50 30 JKEARN COc1ccc2c(CCNC(=NC(=O)Nc3ccc(Cl)cc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758546 525500696 /nfs/dbraw/zinc/50/06/96/525500696.db2.gz VWSRIBRCGSYUJU-UHFFFAOYSA-N 0 0 491.983 5.069 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009375099 525517575 /nfs/dbraw/zinc/51/75/75/525517575.db2.gz REVFUVPDYVJNTK-NGOKVRLYSA-N 0 0 495.619 6.129 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009292564 525518024 /nfs/dbraw/zinc/51/80/24/525518024.db2.gz RQIKGWQXVBRHLN-WINIVTDRSA-N 0 0 481.592 6.086 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000009354370 525518368 /nfs/dbraw/zinc/51/83/68/525518368.db2.gz AWQFDPGLUZXWCE-VOIUYBSRSA-N 0 0 459.929 5.442 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000016741793 525519095 /nfs/dbraw/zinc/51/90/95/525519095.db2.gz BXVATWAQSQEYEQ-CRICUBBOSA-N 0 0 471.553 5.679 50 30 JKEARN Cc1c(/C=C2\S/C(=N/c3ccc(C)cc3)N(C)C2=O)c2ccccc2n1Cc1ccccc1 ZINC000009264742 525519206 /nfs/dbraw/zinc/51/92/06/525519206.db2.gz UUMVOQDONJHPSW-YQMYXEPDSA-N 0 0 451.595 6.540 50 30 JKEARN Cc1c(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000015018157 525519668 /nfs/dbraw/zinc/51/96/68/525519668.db2.gz QOTBDUWJYCQPDI-WHQHWOLESA-N 0 0 494.620 5.910 50 30 JKEARN Cc1c(/N=C/c2ccc(OC(=O)/C=C/c3ccccc3Cl)cc2)c(=O)n(-c2ccccc2)n1C ZINC000001245761 525522688 /nfs/dbraw/zinc/52/26/88/525522688.db2.gz IZMZLEUIXQMBCK-BTYRXINSSA-N 0 0 471.944 5.507 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)cc3)N(c3ccc(F)cc3)C1=O)S2 ZINC000004106359 525547080 /nfs/dbraw/zinc/54/70/80/525547080.db2.gz CBAQAKZWGDMAAC-SMTACHQSSA-N 0 0 477.586 6.321 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(C)c3)N(CCc3ccccc3)C1=O)S2 ZINC000004092315 525547406 /nfs/dbraw/zinc/54/74/06/525547406.db2.gz VOUUGHRMUYEOGU-GZCDXWOBSA-N 0 0 487.650 6.220 50 30 JKEARN C[C@@H]1Nc2nc3ccccc3n2C(c2ccc(N(C)c3ccccc3)cc2)=C1C(=O)c1ccccc1 ZINC000020569235 525554486 /nfs/dbraw/zinc/55/44/86/525554486.db2.gz BGDZNPPISSLUKI-NRFANRHFSA-N 0 0 470.576 6.761 50 30 JKEARN Cc1cc2c(cc1C)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000016447609 525592037 /nfs/dbraw/zinc/59/20/37/525592037.db2.gz WWIOONVUFDZZJB-DWXRJYCRSA-N 0 0 459.571 6.561 50 30 JKEARN Cc1cc2c(cc1C)N[C@H](c1ccc(C)c([N+](=O)[O-])c1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000016447611 525592145 /nfs/dbraw/zinc/59/21/45/525592145.db2.gz WWIOONVUFDZZJB-WXTAPIANSA-N 0 0 459.571 6.561 50 30 JKEARN Cc1cc2c(cc1C)N[C@@H](c1cn(Cc3ccccc3)c3ccccc13)C1=C(CC(C)(C)CC1=O)N2 ZINC000009015640 525592307 /nfs/dbraw/zinc/59/23/07/525592307.db2.gz BDSZUQUJTJEXQO-HKBQPEDESA-N 0 0 475.636 7.528 50 30 JKEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036164222 525595165 /nfs/dbraw/zinc/59/51/65/525595165.db2.gz NAUUBVTULPHJJW-NDEPHWFRSA-N 0 0 498.608 5.164 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4cc(OC)cc(OC)c4)c3C)C1=O)cn2C ZINC000009421908 525597685 /nfs/dbraw/zinc/59/76/85/525597685.db2.gz FRXZVNIJQLQUMD-RPPGKUMJSA-N 0 0 499.519 5.348 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C1=O)cn2C ZINC000009422522 525599604 /nfs/dbraw/zinc/59/96/04/525599604.db2.gz JUZQQPVWOYWGMX-KIBLKLHPSA-N 0 0 480.347 6.689 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4cc(OC)cc(OC)c4)ccc3C1=O)cn2C ZINC000008993601 525600492 /nfs/dbraw/zinc/60/04/92/525600492.db2.gz KAEPNYUJFGLNRF-KBKYJPHKSA-N 0 0 485.492 5.040 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2Br)C3=O)cc1 ZINC000009577213 525625668 /nfs/dbraw/zinc/62/56/68/525625668.db2.gz AMHKZDNHJZYZCT-MTJSOVHGSA-N 0 0 471.328 5.141 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009270848 525668826 /nfs/dbraw/zinc/66/88/26/525668826.db2.gz PEFLMXQCOAZYKR-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009271360 525669129 /nfs/dbraw/zinc/66/91/29/525669129.db2.gz XBWMUQCSYXCPFX-QFIPXVFZSA-N 0 0 490.606 6.273 50 30 JKEARN Cc1cc2nc(SCc3noc(CCC(=O)Nc4sc5c(c4C#N)CCCC5)n3)[nH]c2cc1C ZINC000033271022 525679929 /nfs/dbraw/zinc/67/99/29/525679929.db2.gz ALRBLXLJFJILHD-UHFFFAOYSA-N 0 0 492.630 5.238 50 30 JKEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)c1C#N ZINC000012252466 525680766 /nfs/dbraw/zinc/68/07/66/525680766.db2.gz NZALRKLQDVKFNQ-UHFFFAOYSA-N 0 0 498.583 5.164 50 30 JKEARN COc1ccc2o/c(=N\c3sc4c(c3C#N)CCCC4)c(C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000027520360 525682063 /nfs/dbraw/zinc/68/20/63/525682063.db2.gz NCIGFFVSRQOOAN-JVCXMKTPSA-N 0 0 473.529 5.877 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009301931 525697599 /nfs/dbraw/zinc/69/75/99/525697599.db2.gz UPWOJKHFXBYQFB-HXUWFJFHSA-N 0 0 464.543 5.897 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000009044064 525697759 /nfs/dbraw/zinc/69/77/59/525697759.db2.gz XMOYKXRISSLFKP-JOCHJYFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000009186603 525698142 /nfs/dbraw/zinc/69/81/42/525698142.db2.gz FPWLEGGMPDECHU-QFIPXVFZSA-N 0 0 458.514 5.835 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000009186602 525698587 /nfs/dbraw/zinc/69/85/87/525698587.db2.gz FPWLEGGMPDECHU-JOCHJYFZSA-N 0 0 458.514 5.835 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000009241359 525698709 /nfs/dbraw/zinc/69/87/09/525698709.db2.gz CYXPDCORRYXUED-JOCHJYFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000009275732 525698786 /nfs/dbraw/zinc/69/87/86/525698786.db2.gz XYBVAMJVFPGJKH-HXUWFJFHSA-N 0 0 464.543 5.897 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000009424933 525698918 /nfs/dbraw/zinc/69/89/18/525698918.db2.gz WAONMKYSPLHCHZ-XMMPIXPASA-N 0 0 498.560 5.467 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009239881 525699929 /nfs/dbraw/zinc/69/99/29/525699929.db2.gz WTAIAHGODQPILJ-QFIPXVFZSA-N 0 0 476.504 5.974 50 30 JKEARN Cc1ccnc(SCC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)n1 ZINC000009483702 525707926 /nfs/dbraw/zinc/70/79/26/525707926.db2.gz KSMKJGIKSBKKFX-XMMPIXPASA-N 0 0 490.654 5.782 50 30 JKEARN COc1cccc(-n2c(C)c(/C(C)=N\OCc3ccc4c(c3)OCO4)cc2-c2ccccc2)c1 ZINC000035843377 525744711 /nfs/dbraw/zinc/74/47/11/525744711.db2.gz MCPMSJOOUDGDLA-CEUNXORHSA-N 0 0 454.526 6.131 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCC3CCCCC3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023430270 525750195 /nfs/dbraw/zinc/75/01/95/525750195.db2.gz BCPRZCKFNMAHIY-UHFFFAOYSA-N 0 0 453.630 6.456 50 30 JKEARN COc1cccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3o2)c1OC ZINC000008437062 525760369 /nfs/dbraw/zinc/76/03/69/525760369.db2.gz HLGOUVWBCJVZCV-AQTBWJFISA-N 0 0 475.497 5.294 50 30 JKEARN COc1cccc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)c1OCc1ccc(Cl)cc1 ZINC000018265982 525771193 /nfs/dbraw/zinc/77/11/93/525771193.db2.gz XLCAAFQHUBHXIY-BKUYFWCQSA-N 0 0 485.392 6.473 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2cccc(Cl)c2)CC[C@@H](C(C)(C)C)C3)c1 ZINC000015946133 525775091 /nfs/dbraw/zinc/77/50/91/525775091.db2.gz KDAPDUCFCAPECW-IUUQDGFPSA-N 0 0 481.061 7.564 50 30 JKEARN COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@H](C(C)(C)C)C3)c1OC ZINC000015945594 525775525 /nfs/dbraw/zinc/77/55/25/525775525.db2.gz XTQUXPCQVWEAGI-HJHSVFMCSA-N 0 0 476.642 6.919 50 30 JKEARN COc1cccc(/C=N/c2cccc3c(/N=C/c4cccc(OC)c4OC)cccc23)c1OC ZINC000009846043 525775710 /nfs/dbraw/zinc/77/57/10/525775710.db2.gz WBPHWJHTXCGTNS-YAGSLNJISA-N 0 0 454.526 6.375 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013600 525786691 /nfs/dbraw/zinc/78/66/91/525786691.db2.gz FRZPQJFXFXVALN-RBISFHTESA-N 0 0 466.556 6.134 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009777957 525788639 /nfs/dbraw/zinc/78/86/39/525788639.db2.gz UILOHAMPATUDDS-JIPXPUAJSA-N 0 0 476.016 6.496 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009313092 525789524 /nfs/dbraw/zinc/78/95/24/525789524.db2.gz BLMDKLPFQSOYSU-AFMDSPMNSA-N 0 0 453.538 5.139 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NCc2ccco2)cc1 ZINC000021722117 525790540 /nfs/dbraw/zinc/79/05/40/525790540.db2.gz RIFHQKRGHQOCFB-AREMUKBSSA-N 0 0 455.558 6.114 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000009482746 525791710 /nfs/dbraw/zinc/79/17/10/525791710.db2.gz BGDFLQYZVZIHQG-MUUNZHRXSA-N 0 0 486.637 6.309 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc(C)cc4C)nn32)cc1 ZINC000020850668 525792456 /nfs/dbraw/zinc/79/24/56/525792456.db2.gz RTWLMCJVBXHMJC-XMMPIXPASA-N 0 0 458.631 6.154 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCC2)cc1 ZINC000014605467 525792551 /nfs/dbraw/zinc/79/25/51/525792551.db2.gz ACUBLVGLIJIIOC-MUUNZHRXSA-N 0 0 457.618 5.670 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000020850142 525792584 /nfs/dbraw/zinc/79/25/84/525792584.db2.gz KDMJFRSVZMQTSH-JOCHJYFZSA-N 0 0 475.574 5.445 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)c4ccccc4)[C@H]3c3ccccc3)C2)cc1 ZINC000009088182 525792613 /nfs/dbraw/zinc/79/26/13/525792613.db2.gz HOONQMAPLUALQI-IEWVHIKDSA-N 0 0 484.599 7.209 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Br)c2)cc1 ZINC000009968660 525793336 /nfs/dbraw/zinc/79/33/36/525793336.db2.gz BLBIGJUEVKSAJW-SIBVEZHUSA-N 0 0 459.387 6.737 50 30 JKEARN COc1cccc(C(=O)NC(C2=C(NCC(C)C)CC(C)(C)CC2=O)(C(F)(F)F)C(F)(F)F)c1 ZINC000012401464 525811765 /nfs/dbraw/zinc/81/17/65/525811765.db2.gz HQILENBQRYKESQ-UHFFFAOYSA-N 0 0 494.476 5.177 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccc(C(C)C)cc3)sc2NC(=O)c2ccc(F)cc2)cc1 ZINC000008868416 525816756 /nfs/dbraw/zinc/81/67/56/525816756.db2.gz IBYAQBDMUWHVTF-MUFRIFMGSA-N 0 0 472.589 7.079 50 30 JKEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)c1 ZINC000009052836 525840105 /nfs/dbraw/zinc/84/01/05/525840105.db2.gz CKDBHWQNTALRSS-YVNNLAQVSA-N 0 0 464.857 5.051 50 30 JKEARN Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(Br)c2)C3)cc1 ZINC000009348939 525859827 /nfs/dbraw/zinc/85/98/27/525859827.db2.gz INRNOCKTSUVHJQ-SIBVEZHUSA-N 0 0 459.387 6.737 50 30 JKEARN Cc1ccsc1[C@@H]1C(C(=O)Nc2ccccc2C(F)(F)F)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005433466 525872857 /nfs/dbraw/zinc/87/28/57/525872857.db2.gz HXQPAQMRIYTUMM-OAQYLSRUSA-N 0 0 474.548 6.318 50 30 JKEARN Cc1ccc(-n2c(-c3ccccc3)cc(/C=C3\Sc4ccccc4C3=O)c2-c2ccccc2)cc1 ZINC000009236147 525891931 /nfs/dbraw/zinc/89/19/31/525891931.db2.gz ZXKDBBCBMLQHMJ-OFWBYEQRSA-N 0 0 469.609 8.449 50 30 JKEARN C[C@@H](OC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccco1)CC2)C(=O)NC1(C#N)CCCCC1 ZINC000008620803 525892777 /nfs/dbraw/zinc/89/27/77/525892777.db2.gz XCXORZFFKUXTPE-CQGUWYRNSA-N 0 0 469.541 5.203 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3cc(Cl)ccc3c2=O)cc1 ZINC000002625940 525897620 /nfs/dbraw/zinc/89/76/20/525897620.db2.gz QYJRJPXVGLEBTC-UHFFFAOYSA-N 0 0 489.000 5.387 50 30 JKEARN Cc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccc(Cl)c(C)c3)c2=O)cc1 ZINC000003034334 525898032 /nfs/dbraw/zinc/89/80/32/525898032.db2.gz HKIBEYKZSPBKNX-UHFFFAOYSA-N 0 0 471.032 5.853 50 30 JKEARN C[C@H](/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1c1ccc(F)cc1)c1ccccc1 ZINC000004105642 525918037 /nfs/dbraw/zinc/91/80/37/525918037.db2.gz YXDAICXZKRYNIP-LMUQDCQISA-N 0 0 461.587 6.434 50 30 JKEARN Cc1c2c(ccc1OC(=O)c1ccccc1Br)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009423164 525933027 /nfs/dbraw/zinc/93/30/27/525933027.db2.gz GPQRMEZRPZGMKP-YDZHTSKRSA-N 0 0 488.337 6.085 50 30 JKEARN Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 ZINC000009419691 525961244 /nfs/dbraw/zinc/96/12/44/525961244.db2.gz NNWWTIFNWZWCJN-MTJSOVHGSA-N 0 0 471.328 5.141 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1Cl ZINC000004108369 525970283 /nfs/dbraw/zinc/97/02/83/525970283.db2.gz CDKPCJDVLSDCLK-NPGCFZLRSA-N 0 0 470.063 6.955 50 30 JKEARN Cc1ccc(N=C2SC(=C3C(=O)Nc4ccc([N+](=O)[O-])cc43)C(=O)N2c2ccc(C)cc2)cc1 ZINC000015016636 525970823 /nfs/dbraw/zinc/97/08/23/525970823.db2.gz LQZPQDRDBRBGGO-LWTODMHQSA-N 0 0 470.510 5.992 50 30 JKEARN Cc1ccc(/N=C2C(=N\c3ccc(C)cc3)\N(c3ccccc3)CCCN\2c2ccccc2)cc1 ZINC000017154971 525971112 /nfs/dbraw/zinc/97/11/12/525971112.db2.gz DQLXEHKNHLKLCT-QTDLIUEZSA-N 0 0 458.609 7.481 50 30 JKEARN Cc1ccc(/N=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1C ZINC000009259765 525973614 /nfs/dbraw/zinc/97/36/14/525973614.db2.gz XIMQFBWXLPMKHM-QXPFVDMISA-N 0 0 471.560 8.087 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000012447670 525982775 /nfs/dbraw/zinc/98/27/75/525982775.db2.gz WXRKRMYGHYULHA-BCHFMIIMSA-N 0 0 472.585 6.196 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000012447664 525982953 /nfs/dbraw/zinc/98/29/53/525982953.db2.gz UGWXEXUCVFLPAR-SIBVEZHUSA-N 0 0 472.585 6.196 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009272152 525984364 /nfs/dbraw/zinc/98/43/64/525984364.db2.gz DPDGPRUMGYUIDI-SANMLTNESA-N 0 0 470.569 5.512 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCCC2)cc1 ZINC000009483123 525985145 /nfs/dbraw/zinc/98/51/45/525985145.db2.gz IYLPILRVPJPPGG-LJAQVGFWSA-N 0 0 471.645 6.060 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000009122159 525985368 /nfs/dbraw/zinc/98/53/68/525985368.db2.gz FCXMRVJUNNVINF-QFIPXVFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NCc2ccco2)cc1 ZINC000021722115 525985965 /nfs/dbraw/zinc/98/59/65/525985965.db2.gz RIFHQKRGHQOCFB-SANMLTNESA-N 0 0 455.558 6.114 50 30 JKEARN Cc1c2ccccc2sc1C(=O)COc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000008647910 525991945 /nfs/dbraw/zinc/99/19/45/525991945.db2.gz YOJPWLOJARXJSI-UHFFFAOYSA-N 0 0 458.486 6.485 50 30 JKEARN C[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N)C(=O)Nc1ccccc1 ZINC000006177437 525999998 /nfs/dbraw/zinc/99/99/98/525999998.db2.gz LABCSEJIMGWYDB-GOSISDBHSA-N 0 0 469.997 7.060 50 30 JKEARN C[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1C#N)C(=O)Nc1ccccc1 ZINC000006177440 526000462 /nfs/dbraw/zinc/00/04/62/526000462.db2.gz CRHRQMSNQQFIGP-GOSISDBHSA-N 0 0 479.561 6.135 50 30 JKEARN Cc1ccc(C(=O)/C(=C\c2ccc(I)cc2)c2nc3ccccc3o2)cc1 ZINC000009216301 526012597 /nfs/dbraw/zinc/01/25/97/526012597.db2.gz DPUPIWFEUNJDRI-XMHGGMMESA-N 0 0 465.290 6.164 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009272785 526023730 /nfs/dbraw/zinc/02/37/30/526023730.db2.gz BHVDRCGPQYGLGS-QHCPKHFHSA-N 0 0 476.370 5.579 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(OCc3ccccc3)c2)o1 ZINC000009969621 526027708 /nfs/dbraw/zinc/02/77/08/526027708.db2.gz YTNSCGIRIMWPDK-SANMLTNESA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2)cc1 ZINC000009271152 526027740 /nfs/dbraw/zinc/02/77/40/526027740.db2.gz YEMBRXVJXDKYTF-HSZRJFAPSA-N 0 0 454.551 6.004 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)cc1F ZINC000009472395 526028442 /nfs/dbraw/zinc/02/84/42/526028442.db2.gz KUFSKCFDFNNBFL-HXUWFJFHSA-N 0 0 470.294 5.268 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccccc2Cl)cc1 ZINC000009065735 526029775 /nfs/dbraw/zinc/02/97/75/526029775.db2.gz GZGDQUTYTIDJTH-OAQYLSRUSA-N 0 0 460.942 6.041 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010013716 526065035 /nfs/dbraw/zinc/06/50/35/526065035.db2.gz AVWSGCBPJOLNJH-HSZRJFAPSA-N 0 0 450.579 5.790 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000015836363 526065510 /nfs/dbraw/zinc/06/55/10/526065510.db2.gz NIFQHYDHJXGSSX-HSZRJFAPSA-N 0 0 450.579 5.790 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000027547672 526065869 /nfs/dbraw/zinc/06/58/69/526065869.db2.gz GJXDKUJFKIJQNR-RBTNQOKQSA-N 0 0 498.623 6.548 50 30 JKEARN Cc1cc(/C=N/NC(=S)Nc2ccccc2)c(C)n1-c1ccc(I)cc1 ZINC000009259107 526092921 /nfs/dbraw/zinc/09/29/21/526092921.db2.gz AGNQOFDGTAOWAU-LPYMAVHISA-N 0 0 474.371 5.019 50 30 JKEARN Cc1cc(/C=C2\S/C(=N\c3cccc(Br)c3)NC2=O)c(C)n1C1CCCCC1 ZINC000018255034 526093611 /nfs/dbraw/zinc/09/36/11/526093611.db2.gz TYRFBCAVDYJLGG-NDENLUEZSA-N 0 0 458.425 6.264 50 30 JKEARN Cc1cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c(O)c(Br)c1C ZINC000003087374 526096253 /nfs/dbraw/zinc/09/62/53/526096253.db2.gz JTOMRCFMQJKMHY-OPEKNORGSA-N 0 0 455.739 6.984 50 30 JKEARN COc1cccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)c3ccccc32)c1 ZINC000035421444 526108713 /nfs/dbraw/zinc/10/87/13/526108713.db2.gz FKANPUHOWFWXGN-UHFFFAOYSA-N 0 0 497.620 5.356 50 30 JKEARN CSc1cccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c1 ZINC000021722950 526124390 /nfs/dbraw/zinc/12/43/90/526124390.db2.gz YMHHWVCDCHOBTO-XMMPIXPASA-N 0 0 461.612 6.682 50 30 JKEARN CSc1cccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c1 ZINC000021722948 526124711 /nfs/dbraw/zinc/12/47/11/526124711.db2.gz YMHHWVCDCHOBTO-DEOSSOPVSA-N 0 0 461.612 6.682 50 30 JKEARN Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccco2)cc1 ZINC000009264348 526144064 /nfs/dbraw/zinc/14/40/64/526144064.db2.gz RZTPSOCQCWGVID-MMTVBGGISA-N 0 0 464.521 6.395 50 30 JKEARN Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 ZINC000009264349 526144235 /nfs/dbraw/zinc/14/42/35/526144235.db2.gz RZTPSOCQCWGVID-WTYVLRPYSA-N 0 0 464.521 6.395 50 30 JKEARN Cc1cc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)ccc1OC(C)C ZINC000009086140 526198228 /nfs/dbraw/zinc/19/82/28/526198228.db2.gz KNLSSJZADRXNOR-HHHXNRCGSA-N 0 0 498.623 6.253 50 30 JKEARN CSc1nc2ccc(/N=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)cc2s1 ZINC000002176765 526216939 /nfs/dbraw/zinc/21/69/39/526216939.db2.gz DPOLGOJXBJRCIU-CIAFOILYSA-N 0 0 450.574 5.489 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O ZINC000002406504 526218259 /nfs/dbraw/zinc/21/82/59/526218259.db2.gz ATKHDKGXHKEXOG-IWIPYMOSSA-N 0 0 458.510 5.837 50 30 JKEARN Cc1ccc2cc(/C=C/C(=O)c3c(C)nc4ccc(Cl)cc4c3-c3ccccc3)c(Cl)nc2c1 ZINC000013512536 526223639 /nfs/dbraw/zinc/22/36/39/526223639.db2.gz FDYXVPTVUWGFGO-JLHYYAGUSA-N 0 0 483.398 8.270 50 30 JKEARN CSc1sc(C)cc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009983742 526234252 /nfs/dbraw/zinc/23/42/52/526234252.db2.gz HFAIXTUWSFZWMS-HXUWFJFHSA-N 0 0 453.633 5.416 50 30 JKEARN COc1cccc(OCc2cc(CN=Nc3ncnc4sc5c(c43)CCCC5)ccc2OC)c1 ZINC000013807394 526236962 /nfs/dbraw/zinc/23/69/62/526236962.db2.gz HHDMQMKKXGNZJY-IPPBACCNSA-N 0 0 474.586 5.612 50 30 JKEARN Cc1ccc(C(=O)Oc2cccc([C@@H]3Sc4ccccc4N=C4c5ccccc5C(=O)C43)c2)cc1 ZINC000003641154 526237980 /nfs/dbraw/zinc/23/79/80/526237980.db2.gz XCVRPILBNMEFPS-LJAQVGFWSA-N 0 0 475.569 7.081 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc([C@H]3C4=C(NC5=C3C(=O)CCC5)c3ccccc3C4=O)cc2)cc1 ZINC000009246486 526238912 /nfs/dbraw/zinc/23/89/12/526238912.db2.gz PCVOCVMCRCGERT-RUZDIDTESA-N 0 0 461.517 5.516 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)c(C)c1 ZINC000008926427 526240091 /nfs/dbraw/zinc/24/00/91/526240091.db2.gz LRPYHYCTJJZACI-PFBJBMPXSA-N 0 0 474.520 5.496 50 30 JKEARN Cc1ccc2nc(-c3ccc(C)c(/N=C/c4ccc(-c5ccc(Br)cc5)o4)c3)oc2c1 ZINC000002067768 526241655 /nfs/dbraw/zinc/24/16/55/526241655.db2.gz VFDOVEVADDYTFP-RWPZCVJISA-N 0 0 471.354 7.885 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(=O)C(=C(O)C=Cc4ccccc4)[C@H]3c3cccc(O)c3)sc2c1 ZINC000016736710 526250720 /nfs/dbraw/zinc/25/07/20/526250720.db2.gz MYHUOTFGMQAZGS-CYNGKWMKSA-N 0 0 468.534 5.493 50 30 JKEARN C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020663605 526251503 /nfs/dbraw/zinc/25/15/03/526251503.db2.gz GIJKNETWGHIMNQ-LKEIMFIWSA-N 0 0 486.362 5.012 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3cccnc3)sc2c1 ZINC000009360504 526252408 /nfs/dbraw/zinc/25/24/08/526252408.db2.gz YSDQWNAQTOVVDJ-NPMXOYFQSA-N 0 0 483.549 5.106 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)sc2c1 ZINC000009374344 526252627 /nfs/dbraw/zinc/25/26/27/526252627.db2.gz KDLVOPOVKJMMPZ-GYCJOSAFSA-N 0 0 482.561 5.711 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccs3)sc2c1 ZINC000009190627 526252689 /nfs/dbraw/zinc/25/26/89/526252689.db2.gz NXQYQCSQDJFHOU-OAQYLSRUSA-N 0 0 490.562 5.220 50 30 JKEARN Cc1ccc(C)c(/N=C2\S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2cc(C)ccc2C)c1 ZINC000015015554 526257597 /nfs/dbraw/zinc/25/75/97/526257597.db2.gz PIOIMMMJSICTCP-JQDNITGJSA-N 0 0 464.993 7.521 50 30 JKEARN Cc1ccc(C)c(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 ZINC000009311171 526257840 /nfs/dbraw/zinc/25/78/40/526257840.db2.gz SADSAPGCOVLASG-QNKGDIEWSA-N 0 0 461.008 8.832 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000001414744 526268043 /nfs/dbraw/zinc/26/80/43/526268043.db2.gz WJRAIFINYHGZDH-XMMPIXPASA-N 0 0 458.464 5.267 50 30 JKEARN O=C(c1ccc(OCc2ccccc2)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 ZINC000009244012 526268346 /nfs/dbraw/zinc/26/83/46/526268346.db2.gz IJWKESUNDADJON-HHHXNRCGSA-N 0 0 492.531 5.145 50 30 JKEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009272967 526268774 /nfs/dbraw/zinc/26/87/74/526268774.db2.gz VTCPTSZDDCYPDE-DNVCBOLYSA-N 0 0 466.748 5.404 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Br)cc1 ZINC000009243900 526269110 /nfs/dbraw/zinc/26/91/10/526269110.db2.gz HSARWYDMTFNXJF-IBGZPJMESA-N 0 0 472.722 5.474 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000009271305 526269266 /nfs/dbraw/zinc/26/92/66/526269266.db2.gz ORTAMXCFVBXLMG-SANMLTNESA-N 0 0 496.950 6.306 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000009123979 526269545 /nfs/dbraw/zinc/26/95/45/526269545.db2.gz XWRJFCPDTGPRKR-HXUWFJFHSA-N 0 0 452.279 5.371 50 30 JKEARN O=C(C1CC1)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000000718088 526287498 /nfs/dbraw/zinc/28/74/98/526287498.db2.gz DAUXWKPLXFVIIO-PIIWDFAUSA-N 0 0 486.974 6.790 50 30 JKEARN Fc1c(F)c(F)c(Cn2ccc(NC(=S)Nc3ccccc3C(F)(F)F)n2)c(F)c1F ZINC000002857477 526293580 /nfs/dbraw/zinc/29/35/80/526293580.db2.gz AFAZUGVQACZXMQ-UHFFFAOYSA-N 0 0 466.357 5.455 50 30 JKEARN O=C(C1CCCCC1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000009264367 526299959 /nfs/dbraw/zinc/29/99/59/526299959.db2.gz CEWCHTYZVFNZSG-PPHZAIPVSA-N 0 0 456.542 6.354 50 30 JKEARN Oc1ccc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1 ZINC000003060298 526345994 /nfs/dbraw/zinc/34/59/94/526345994.db2.gz HEQMNUMAQDYHQM-FOKLQQMPSA-N 0 0 474.685 6.209 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)[C@@H]2c2ccccc2)s1 ZINC000009461163 526353608 /nfs/dbraw/zinc/35/36/08/526353608.db2.gz GUABZXZLTSQKIZ-DEOSSOPVSA-N 0 0 497.576 5.517 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000009541807 526353964 /nfs/dbraw/zinc/35/39/64/526353964.db2.gz DPNGNOZCPKWKHB-RCDICMHDSA-N 0 0 475.570 5.076 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000009235578 526354582 /nfs/dbraw/zinc/35/45/82/526354582.db2.gz XMKKQUALUFBOBK-LJQANCHMSA-N 0 0 451.523 5.066 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)C)cc2)s1 ZINC000009541814 526354660 /nfs/dbraw/zinc/35/46/60/526354660.db2.gz DPNGNOZCPKWKHB-JLCFBVMHSA-N 0 0 475.570 5.076 50 30 JKEARN Fc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(Cl)cc4)o3)nc(N3CCCCC3)n2)cc1 ZINC000008826699 526355583 /nfs/dbraw/zinc/35/55/83/526355583.db2.gz INYFXGNHYJCTAN-LQKURTRISA-N 0 0 491.958 6.104 50 30 JKEARN S=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)NC1CCCCC1 ZINC000004209893 526382860 /nfs/dbraw/zinc/38/28/60/526382860.db2.gz AJQDMFZXOCSZCY-MFKUBSTISA-N 0 0 482.451 5.433 50 30 JKEARN O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)Nc1ccccc1 ZINC000021722569 526383355 /nfs/dbraw/zinc/38/33/55/526383355.db2.gz DDFPUMOGVBNKPC-HHHXNRCGSA-N 0 0 455.514 5.205 50 30 JKEARN S=C(NCc1ccccc1)N/N=C/c1cc(Br)ccc1OCc1ccccc1Cl 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O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@@H](c1cccs1)N2 ZINC000001168250 526798513 /nfs/dbraw/zinc/79/85/13/526798513.db2.gz AANQTWKXJIIULJ-PZGXJGMVSA-N 0 0 476.601 6.959 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@H](c1ccc(OC(F)(F)F)cc1)N2 ZINC000009113616 526798622 /nfs/dbraw/zinc/79/86/22/526798622.db2.gz MMUMMSYNSPZGAB-VWLOTQADSA-N 0 0 478.470 6.402 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@H](c1ccccc1)N2 ZINC000015746197 526798664 /nfs/dbraw/zinc/79/86/64/526798664.db2.gz FQBZNKAGPKHWLK-FKAPRUDGSA-N 0 0 470.572 6.897 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@H](c1cccc(O)c1)N2 ZINC000009782937 526798840 /nfs/dbraw/zinc/79/88/40/526798840.db2.gz AJBJMTDVQJDBFX-DLLPINGYSA-N 0 0 486.571 6.603 50 30 JKEARN N=C(NOC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000012369162 526802946 /nfs/dbraw/zinc/80/29/46/526802946.db2.gz KIJNYGQOSTZQCS-UHFFFAOYSA-N 0 0 476.760 6.115 50 30 JKEARN N=C(NOC(=O)Nc1ccc(Cl)cc1)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000012369826 526803228 /nfs/dbraw/zinc/80/32/28/526803228.db2.gz KIAVVJBGQGSKFC-UHFFFAOYSA-N 0 0 499.276 5.855 50 30 JKEARN N=C(NOC(=O)Nc1cccc(Cl)c1)c1ccc(OC(=O)Nc2cccc(Cl)c2)cc1 ZINC000015938207 526803768 /nfs/dbraw/zinc/80/37/68/526803768.db2.gz JZLYJAPILLNHGB-UHFFFAOYSA-N 0 0 459.289 5.473 50 30 JKEARN N=C(NOC(=O)c1csnc1-c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl ZINC000012368112 526804464 /nfs/dbraw/zinc/80/44/64/526804464.db2.gz KMSNNTIXNDGART-UHFFFAOYSA-N 0 0 461.157 5.901 50 30 JKEARN N=C(Nc1ccc(Oc2ccccc2)cc1)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1 ZINC000009313261 526811823 /nfs/dbraw/zinc/81/18/23/526811823.db2.gz LTZKITOERKVSAL-UHFFFAOYSA-N 0 0 477.977 5.566 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)Nc1ccccc1Cl ZINC000021722046 526827013 /nfs/dbraw/zinc/82/70/13/526827013.db2.gz LVFFDLKEXINXMP-RUZDIDTESA-N 0 0 463.990 6.021 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)Nc1ccc(Cl)cc1 ZINC000021722050 526827136 /nfs/dbraw/zinc/82/71/36/526827136.db2.gz KMGZJNGYARUEBF-RUZDIDTESA-N 0 0 463.990 6.021 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)Nc1ccc(Cl)cc1 ZINC000021722048 526827513 /nfs/dbraw/zinc/82/75/13/526827513.db2.gz KMGZJNGYARUEBF-VWLOTQADSA-N 0 0 463.990 6.021 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NCc1cccc(F)c1 ZINC000021722774 526827739 /nfs/dbraw/zinc/82/77/39/526827739.db2.gz CXXONYKTCMOIJO-SANMLTNESA-N 0 0 461.562 5.184 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000004398347 526834269 /nfs/dbraw/zinc/83/42/69/526834269.db2.gz MDMFFPUKYUUJFQ-FQEVSTJZSA-N 0 0 468.372 5.332 50 30 JKEARN Cc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccccc1Br ZINC000019841743 526861105 /nfs/dbraw/zinc/86/11/05/526861105.db2.gz PDKOTYULMVEXSU-UHFFFAOYSA-N 0 0 482.447 6.573 50 30 JKEARN Cc1sc2c(c1C)C(=O)NC1=C(C(=O)c3cccc(Br)c3)c3ccccc3CN21 ZINC000001797754 526888086 /nfs/dbraw/zinc/88/80/86/526888086.db2.gz WASPVVGSPKRWBB-UHFFFAOYSA-N 0 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526938265 /nfs/dbraw/zinc/93/82/65/526938265.db2.gz UEUMTYNOQHBLPJ-JZMGEEQNSA-N 0 0 484.394 6.616 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccccc3)o2)CN(Cc2ccccc2)C/C1=C\c1ccc(-c2ccccc2)o1 ZINC000006149967 526939630 /nfs/dbraw/zinc/93/96/30/526939630.db2.gz GAPFJVGQZCPDFM-IABPKXMJSA-N 0 0 497.594 7.759 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000016667723 526940391 /nfs/dbraw/zinc/94/03/91/526940391.db2.gz RQAOYTLAJIFOHL-HXNPFYCNSA-N 0 0 467.506 6.663 50 30 JKEARN O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1/N=C/c1ccc(Br)cc1 ZINC000016310574 526940446 /nfs/dbraw/zinc/94/04/46/526940446.db2.gz PBNDRBQSEFEHCD-ZMSCOZPXSA-N 0 0 482.222 5.447 50 30 JKEARN O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000036245405 526940581 /nfs/dbraw/zinc/94/05/81/526940581.db2.gz YXPDYLLPTIBJEX-BLEOTABNSA-N 0 0 481.533 6.659 50 30 JKEARN O=C1Nc2ccc([N+](=O)[O-])cc2C1=C1S/C(=N\c2ccc(F)cc2)N(c2ccc(F)cc2)C1=O ZINC000015016503 526945210 /nfs/dbraw/zinc/94/52/10/526945210.db2.gz BTZCJAPZIYELFE-LWHDSRAQSA-N 0 0 478.436 5.653 50 30 JKEARN O=C1/C(=C\c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12 ZINC000009311588 526946634 /nfs/dbraw/zinc/94/66/34/526946634.db2.gz FTOJURKURBDWJH-BTYFBGDOSA-N 0 0 498.608 5.444 50 30 JKEARN O=C1/C(=C\c2cccc3ccccc23)CN(Cc2ccccc2)C/C1=C/c1cccc2ccccc12 ZINC000033364809 526946894 /nfs/dbraw/zinc/94/68/94/526946894.db2.gz PWFFCYOZVZXQKT-LONJPSTNSA-N 0 0 465.596 7.545 50 30 JKEARN Cc1nc(N(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c2)sc1C(=O)/C=C/N(C)C ZINC000043779620 526949177 /nfs/dbraw/zinc/94/91/77/526949177.db2.gz MPRSZRIPUQHLTA-OUKQBFOZSA-N 0 0 459.493 5.707 50 30 JKEARN O=C1/C(=N\OCc2ccc(Cl)cc2Cl)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 ZINC000003063852 526949698 /nfs/dbraw/zinc/94/96/98/526949698.db2.gz PFOYZIQWJDLLAG-ANYBSYGZSA-N 0 0 479.285 6.480 50 30 JKEARN Clc1ccc(CO/N=C(\CN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1 ZINC000020218511 526950225 /nfs/dbraw/zinc/95/02/25/526950225.db2.gz 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JKEARN O=C1CCCC2=C1[C@H](c1cccs1)N(S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1N2 ZINC000021722854 526969275 /nfs/dbraw/zinc/96/92/75/526969275.db2.gz HRGSCYVZZXPIKZ-QHCPKHFHSA-N 0 0 471.003 5.771 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccc4F)nn3[C@@H](c3cccc(Br)c3)C12 ZINC000009415290 526969290 /nfs/dbraw/zinc/96/92/90/526969290.db2.gz CMXXRTNLRFPCCH-FQEVSTJZSA-N 0 0 485.382 5.494 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccc(Br)c1)C=C1c3cc4c(cc3CCN12)OCO4 ZINC000008876608 526969336 /nfs/dbraw/zinc/96/93/36/526969336.db2.gz ZLRQXSYDDUGYRL-SFHVURJKSA-N 0 0 450.332 5.181 50 30 biogenic JKEARN O=C1CCCC2=C1[C@H](c1ccsc1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1 ZINC000001423059 526969969 /nfs/dbraw/zinc/96/99/69/526969969.db2.gz CRXLDQJNWWWIMH-HNNXBMFYSA-N 0 0 488.059 6.073 50 30 JKEARN O=C(COc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O)OCc1ccccc1 ZINC000009485751 526970530 /nfs/dbraw/zinc/97/05/30/526970530.db2.gz XMMYMKRDWXNKAU-YVNNLAQVSA-N 0 0 455.293 5.732 50 30 JKEARN Clc1cccc(CN=Nc2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)c1 ZINC000016512894 526973839 /nfs/dbraw/zinc/97/38/39/526973839.db2.gz NEGZWFJKPQSNNG-CVKSISIWSA-N 0 0 463.766 6.673 50 30 JKEARN Clc1cccc(/C=N/c2ccc3cc4ccc(/N=C/c5cccc(Cl)c5)cc4nc3c2)c1 ZINC000008885090 526975043 /nfs/dbraw/zinc/97/50/43/526975043.db2.gz AERGKPKRWROQET-RVSCTIAXSA-N 0 0 454.360 8.196 50 30 JKEARN Clc1cccc(Cl)c1/C=N/c1cccc2c(/N=C/c3c(Cl)cccc3Cl)cccc12 ZINC000009846276 526978194 /nfs/dbraw/zinc/97/81/94/526978194.db2.gz FTRKHWPVFJBKOY-HZUVFDMRSA-N 0 0 472.202 8.955 50 30 JKEARN Clc1cccc(Cl)c1COc1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000011992522 526978936 /nfs/dbraw/zinc/97/89/36/526978936.db2.gz TZLLFMPASKXNOI-LGJNPRDNSA-N 0 0 454.382 7.142 50 30 JKEARN Clc1cccc(NN=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)c1 ZINC000004528455 526979317 /nfs/dbraw/zinc/97/93/17/526979317.db2.gz FZHJKYVRXRZHMU-AFUMVMLFSA-N 0 0 451.755 6.401 50 30 JKEARN Clc1ccccc1COc1ccc(Br)cc1C=NNc1ccc(Br)cc1 ZINC000008398595 526988611 /nfs/dbraw/zinc/98/86/11/526988611.db2.gz FUAGVADYSAKAFT-WYMPLXKRSA-N 0 0 494.614 6.890 50 30 JKEARN Clc1nc2cc3c(cc2cc1CN=Nc1ncnc2scc(-c4ccccc4)c21)OCO3 ZINC000009291513 527007517 /nfs/dbraw/zinc/00/75/17/527007517.db2.gz NZFNHJDTRQYTKC-OXUBWTJQSA-N 0 0 459.918 5.735 50 30 JKEARN O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 ZINC000009264277 527023765 /nfs/dbraw/zinc/02/37/65/527023765.db2.gz QBMMDGUUEKOJJQ-CHJDUVSTSA-N 0 0 480.995 7.507 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000009427120 527024491 /nfs/dbraw/zinc/02/44/91/527024491.db2.gz NUTWHHOSWGDHCE-HUTHGQBESA-N 0 0 452.408 5.052 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1coc3ccccc3c1=O)Nc1ccccc1N2 ZINC000016447438 527031302 /nfs/dbraw/zinc/03/13/02/527031302.db2.gz MQRYESYIXKQEMU-XGCWNURASA-N 0 0 468.940 6.426 50 30 JKEARN O=C1C[C@H](c2cccc(Cl)c2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000009331718 527031803 /nfs/dbraw/zinc/03/18/03/527031803.db2.gz ROYCXDIKYKNQDS-NSPYISDASA-N 0 0 480.824 5.644 50 30 JKEARN O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000000781093 527032090 /nfs/dbraw/zinc/03/20/90/527032090.db2.gz RISRGOPCJLNIQE-WGDIFIGCSA-N 0 0 478.470 6.414 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000018197939 527033172 /nfs/dbraw/zinc/03/31/72/527033172.db2.gz YQACJSSWLIQACK-KBMIEXCESA-N 0 0 454.555 5.334 50 30 JKEARN O=C(CSc1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000020503290 527033253 /nfs/dbraw/zinc/03/32/53/527033253.db2.gz VKZUGTJNCQXQCX-RUZDIDTESA-N 0 0 464.974 6.232 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1coc3ccc(Cl)cc3c1=O)Nc1ccccc1N2 ZINC000009805241 527034092 /nfs/dbraw/zinc/03/40/92/527034092.db2.gz ZAGAYCVLWVFETM-PWECECGKSA-N 0 0 474.969 6.487 50 30 JKEARN O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C\c1ccccc1OCc1ccccc1Cl ZINC000002094253 527040329 /nfs/dbraw/zinc/04/03/29/527040329.db2.gz OKHZSSQEOPHRNO-BKUYFWCQSA-N 0 0 455.366 6.464 50 30 JKEARN O=C1N/C(=N/C2CCCC2)S/C1=C\c1cc(Br)ccc1OCc1ccccc1 ZINC000021190805 527040993 /nfs/dbraw/zinc/04/09/93/527040993.db2.gz JUYNTTFZUAPYMD-MOSHPQCFSA-N 0 0 457.393 5.531 50 30 JKEARN O=C1N/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S[C@H]1Cc1cccc(Cl)c1 ZINC000009363689 527041091 /nfs/dbraw/zinc/04/10/91/527041091.db2.gz XLNAAHMOQOKEIA-ZDZUNBPVSA-N 0 0 478.788 6.071 50 30 JKEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000002068551 527045338 /nfs/dbraw/zinc/04/53/38/527045338.db2.gz FGOSVHBBXNGZTJ-JAIQZWGSSA-N 0 0 496.888 5.840 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)NCCOc1ccccc1 ZINC000003668523 527059568 /nfs/dbraw/zinc/05/95/68/527059568.db2.gz VIEFMBBYEZLJNS-CVKSISIWSA-N 0 0 463.584 5.040 50 30 JKEARN O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1cccs1 ZINC000002967765 527103682 /nfs/dbraw/zinc/10/36/82/527103682.db2.gz QVTSVVMFZZEKOK-HXUWFJFHSA-N 0 0 495.029 5.840 50 30 JKEARN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3)o1)C1c3ccccc3C2c2ccccc21 ZINC000022364110 527110874 /nfs/dbraw/zinc/11/08/74/527110874.db2.gz AUOCMUNWYPFROH-FIXRXZRXSA-N 0 0 478.935 5.826 50 30 JKEARN O=C1[C@H](Cc2ccccc2)S/C(=N/N=C/c2ccc(-c3ccccc3)o2)N1c1ccccc1 ZINC000011565452 527112238 /nfs/dbraw/zinc/11/22/38/527112238.db2.gz FLQLEQDKZQRGTG-OFGJXXDGSA-N 0 0 451.551 6.028 50 30 JKEARN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccccc3[N+](=O)[O-])o1)C1c3ccccc3C2c2ccccc21 ZINC000016044156 527118360 /nfs/dbraw/zinc/11/83/60/527118360.db2.gz FBRALVLZKSGSCM-WHOPKGIQSA-N 0 0 489.487 5.081 50 30 JKEARN O=C1c2ccc(OCc3c(Cl)cccc3Cl)cc2O/C1=C\C1=Cc2ccccc2OC1 ZINC000002329825 527122089 /nfs/dbraw/zinc/12/20/89/527122089.db2.gz AHKFFBGCFIDWFM-MYKKPKGFSA-N 0 0 451.305 6.507 50 30 JKEARN O=C1c2ccc(OCc3cccc(Cl)c3)cc2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000009485190 527122690 /nfs/dbraw/zinc/12/26/90/527122690.db2.gz KOJQNWCPPRXIKP-AFPJDJCSSA-N 0 0 455.293 6.055 50 30 JKEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2O/C1=C\c1ccc(Cl)c(Cl)c1 ZINC000009477097 527124672 /nfs/dbraw/zinc/12/46/72/527124672.db2.gz 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O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1ccc(F)cc1F ZINC000020575741 527138041 /nfs/dbraw/zinc/13/80/41/527138041.db2.gz UJYLZDXSWZTHHE-ZDLGFXPLSA-N 0 0 466.918 5.166 50 30 JKEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000020575736 527138649 /nfs/dbraw/zinc/13/86/49/527138649.db2.gz NQEBQJWQZCHCCY-WQRHYEAKSA-N 0 0 498.935 5.907 50 30 JKEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000020575858 527139146 /nfs/dbraw/zinc/13/91/46/527139146.db2.gz XAHNGXOAQSSFMI-WQRHYEAKSA-N 0 0 482.480 5.392 50 30 JKEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccccc1C(F)(F)F ZINC000020575611 527139275 /nfs/dbraw/zinc/13/92/75/527139275.db2.gz HXYOYCWTOQXYFA-PDGQHHTCSA-N 0 0 464.490 5.253 50 30 JKEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000001776179 527144698 /nfs/dbraw/zinc/14/46/98/527144698.db2.gz RAZLWKMAFKRLAF-RMWQGCJTSA-N 0 0 469.488 5.870 50 30 JKEARN O=S(=O)(N=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1)c1ccc(Br)cc1 ZINC000006457208 527159831 /nfs/dbraw/zinc/15/98/31/527159831.db2.gz LWHFOKFVQWRNIF-UHFFFAOYSA-N 0 0 499.308 5.595 50 30 JKEARN Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc(C#N)cc3)n2n1 ZINC000008609681 527172149 /nfs/dbraw/zinc/17/21/49/527172149.db2.gz CDDRIAPOGMIETF-UHFFFAOYSA-N 0 0 475.581 5.342 50 30 JKEARN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 ZINC000002755544 527173505 /nfs/dbraw/zinc/17/35/05/527173505.db2.gz PHPILAHARGOXQT-UHFFFAOYSA-N 0 0 477.763 6.747 50 30 JKEARN Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1CN=Nc1ncc(C(F)(F)F)cc1Cl ZINC000008925788 527174408 /nfs/dbraw/zinc/17/44/08/527174408.db2.gz ZXLDMVYNBJLCAW-FLUNURKVSA-N 0 0 475.685 6.076 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000009264398 527179048 /nfs/dbraw/zinc/17/90/48/527179048.db2.gz YIPRRACUTCQBHR-SOKVYYICSA-N 0 0 499.954 7.132 50 30 JKEARN O=C(C[C@]1(O)C(=O)C=C(c2ccccc2)N1N=C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000015220778 527188023 /nfs/dbraw/zinc/18/80/23/527188023.db2.gz 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O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000035535863 527369201 /nfs/dbraw/zinc/36/92/01/527369201.db2.gz QUMKLAXEIXEITO-UHFFFAOYSA-N 0 0 498.608 5.405 50 30 aggregator JKEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3c(O)ccc4ccccc43)nc(Nc3ccccc3)n2)cc1 ZINC000014921124 527369425 /nfs/dbraw/zinc/36/94/25/527369425.db2.gz COKODLPGWAMZMJ-YUMHPJSZSA-N 0 0 492.499 5.572 50 30 JKEARN O=[N+]([O-])c1ccc(Oc2cccc(/C=N/c3ccc(-c4nc5ccccc5s4)cc3)c2)c([N+](=O)[O-])c1 ZINC000003143711 527374618 /nfs/dbraw/zinc/37/46/18/527374618.db2.gz ONCJIJMYIJEWRC-JVWAILMASA-N 0 0 496.504 7.323 50 30 JKEARN O=[N+]([O-])c1ccc(SN=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1 ZINC000001787219 527376714 /nfs/dbraw/zinc/37/67/14/527376714.db2.gz ZLFOFNJAIYQIIH-UHFFFAOYSA-N 0 0 470.394 7.177 50 30 JKEARN O=C(Nc1ccccc1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000009264390 527393364 /nfs/dbraw/zinc/39/33/64/527393364.db2.gz GEJMEGJJPOMPMR-MYUZEXMDSA-N 0 0 465.509 6.479 50 30 JKEARN O=[N+]([O-])c1ccccc1/C=C/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000003087081 527395579 /nfs/dbraw/zinc/39/55/79/527395579.db2.gz CVXDHVPDJBQLTJ-NTJMOUOKSA-N 0 0 495.276 6.423 50 30 JKEARN O=C(Nc1ccccc1-c1ccccc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033353296 527403081 /nfs/dbraw/zinc/40/30/81/527403081.db2.gz WFBFZUHBSWNCJE-CQSZACIVSA-N 0 0 481.261 6.327 50 30 JKEARN O=[N+]([O-])c1cccnc1N=NCc1ccc(OCc2cccc3ccccc32)c(Br)c1 ZINC000009264899 527405944 /nfs/dbraw/zinc/40/59/44/527405944.db2.gz ZAPKCHFDKDKAMC-VULFUBBASA-N 0 0 477.318 5.931 50 30 JKEARN O=C(Nc1ccccc1Cl)[C@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2)S1 ZINC000009428624 527417591 /nfs/dbraw/zinc/41/75/91/527417591.db2.gz DVJTVARDCZOQOK-AOKXBXCXSA-N 0 0 481.980 5.682 50 30 JKEARN O=C(Nc1ccccc1F)[C@H]1CC(=O)N(CCc2ccccc2F)/C(=N/c2ccc(F)cc2)S1 ZINC000012375486 527421320 /nfs/dbraw/zinc/42/13/20/527421320.db2.gz JCLXJBFAAREIGF-YRUIYKTESA-N 0 0 483.515 5.307 50 30 JKEARN O=C(N(c1ccccc1)c1ccccc1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033353751 527434362 /nfs/dbraw/zinc/43/43/62/527434362.db2.gz NNNMOQWMCSEOIY-CQSZACIVSA-N 0 0 481.261 6.386 50 30 JKEARN O=C(N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1cccs1)C(F)(F)F ZINC000004501841 527449335 /nfs/dbraw/zinc/44/93/35/527449335.db2.gz WSPWJMBXBCNIDZ-IQMFZBJNSA-N 0 0 486.490 6.350 50 30 JKEARN O=C(N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000009301790 527449407 /nfs/dbraw/zinc/44/94/07/527449407.db2.gz OCVLJZYSDAGPFK-WNSKOXEYSA-N 0 0 497.429 5.651 50 30 JKEARN O=c1c2c(nc(N/N=C/c3ccncc3)n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 ZINC000009144821 527456202 /nfs/dbraw/zinc/45/62/02/527456202.db2.gz WEPIGBWXWNPKNP-UZWMFBFFSA-N 0 0 475.596 5.558 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(OCc2ccccc2)c1 ZINC000012347922 527456435 /nfs/dbraw/zinc/45/64/35/527456435.db2.gz KBYYRWJOJWROTJ-VWLOTQADSA-N 0 0 463.537 5.309 50 30 JKEARN O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cn1/N=C/c1ccccc1)Nc1cc(F)cc(F)c1 ZINC000020616431 527498491 /nfs/dbraw/zinc/49/84/91/527498491.db2.gz FGWOTBOEBXNCJN-KVSWJAHQSA-N 0 0 486.309 6.661 50 30 JKEARN O=c1oc2ccc(Br)cc2cc1-c1cnc(N=NCc2cccc([N+](=O)[O-])c2)s1 ZINC000009514074 527499193 /nfs/dbraw/zinc/49/91/93/527499193.db2.gz GWSKBAJVWAGDFZ-LSFURLLWSA-N 0 0 471.292 5.033 50 30 JKEARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N=NCc2ccc(Br)cc2)s1 ZINC000009553599 527499441 /nfs/dbraw/zinc/49/94/41/527499441.db2.gz BXWVLSUAZNCQIA-LSFURLLWSA-N 0 0 471.292 5.033 50 30 JKEARN O=C(NC1CCCCC1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccccc1 ZINC000009264284 527514372 /nfs/dbraw/zinc/51/43/72/527514372.db2.gz YYHCMWNXOURPBK-KCWXNJEJSA-N 0 0 481.596 6.696 50 30 JKEARN O=C(NC1CCCCC1)c1c(/N=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000009554144 527516219 /nfs/dbraw/zinc/51/62/19/527516219.db2.gz GYMFLIUMBIKZLP-WPWMEQJKSA-N 0 0 480.634 5.948 50 30 JKEARN O=C(NC1CCCCC1)c1c2c(sc1/N=C/c1c3ccccc3cc3ccccc31)CCCC2 ZINC000016525775 527516305 /nfs/dbraw/zinc/51/63/05/527516305.db2.gz CUKIMNCENAPBHV-ZCTHSVRISA-N 0 0 466.650 7.746 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc(Cl)c2)nc1-c1ccc(F)cc1)c1ccccc1 ZINC000016751628 527540212 /nfs/dbraw/zinc/54/02/12/527540212.db2.gz YSBMUQXYAQTBAM-VULFUBBASA-N 0 0 450.926 6.301 50 30 JKEARN O=C(Nc1sc(N=NCc2ccccc2Cl)nc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000016751710 527540375 /nfs/dbraw/zinc/54/03/75/527540375.db2.gz RAQQWZQANQEBIB-VULFUBBASA-N 0 0 467.381 6.815 50 30 JKEARN O=C(Nc1sc(N=NCc2ccc(Cl)cc2)nc1-c1ccc(F)cc1)c1ccccc1 ZINC000016751611 527540451 /nfs/dbraw/zinc/54/04/51/527540451.db2.gz NDRUKSJSFJPNOI-VULFUBBASA-N 0 0 450.926 6.301 50 30 JKEARN O=C(Nc1sc(N=NCc2ccc(Cl)cc2)nc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000016751506 527540554 /nfs/dbraw/zinc/54/05/54/527540554.db2.gz PGCXHQVBNIYWRQ-VULFUBBASA-N 0 0 467.381 6.815 50 30 JKEARN O=C(Nc1sc(N=NCc2ccccc2F)nc1-c1ccccc1)c1ccc(Cl)cc1 ZINC000027016207 527540657 /nfs/dbraw/zinc/54/06/57/527540657.db2.gz GFIYNVPHBKZMGP-VULFUBBASA-N 0 0 450.926 6.301 50 30 JKEARN Cc1nn(-c2ccccc2)c(Sc2ccc(C)cc2)c1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000003142936 527550673 /nfs/dbraw/zinc/55/06/73/527550673.db2.gz JWRUGKFGIHKQBL-NDZAJKAJSA-N 0 0 493.636 6.189 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000012349235 527553444 /nfs/dbraw/zinc/55/34/44/527553444.db2.gz AXPLSTWCYNFTLE-AVRWGWEMSA-N 0 0 472.013 6.854 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000009485970 527553717 /nfs/dbraw/zinc/55/37/17/527553717.db2.gz FKVFGGGBQKUIDC-XHCCPWGMSA-N 0 0 479.536 5.256 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008636927 527554103 /nfs/dbraw/zinc/55/41/03/527554103.db2.gz UFNATATZXHKNGV-LJAQVGFWSA-N 0 0 489.619 6.960 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(O)c(O)c1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 ZINC000009053582 527554241 /nfs/dbraw/zinc/55/42/41/527554241.db2.gz FMQSUVLCHALOFP-HRFSGMKKSA-N 0 0 463.537 5.550 50 30 JKEARN Nc1nc2n(n1)[C@H](c1cccc(Oc3ccccc3)c1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018199827 527562200 /nfs/dbraw/zinc/56/22/00/527562200.db2.gz LZKYXYJJJVEVMT-WAIKUNEKSA-N 0 0 455.543 5.130 50 30 JKEARN Cc1nn(-c2ccccn2)c2c1C(=Nc1ccccc1Cl)C(C=Nc1ccccc1Cl)CC2 ZINC000008387196 527567130 /nfs/dbraw/zinc/56/71/30/527567130.db2.gz LAZQRUHEHKIIQV-AXBCNCRSSA-N 0 0 474.395 6.946 50 30 JKEARN O=C(C=CC=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2cccc3ccccc32)c2ccccc21 ZINC000002988289 527596625 /nfs/dbraw/zinc/59/66/25/527596625.db2.gz JZDDIYWPKSDKAB-GMHKTJEESA-N 0 0 459.545 5.803 50 30 JKEARN O=C(/C=C/S/C=C\C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000033432670 527597945 /nfs/dbraw/zinc/59/79/45/527597945.db2.gz JLHVCFNFWVYAGK-DSOJMZEYSA-N 0 0 452.167 6.038 50 30 JKEARN O=C(/C=C/c1cc(Br)cc2c1OCOC2)c1cc(Cl)ccc1OCc1ccccc1 ZINC000011027054 527601699 /nfs/dbraw/zinc/60/16/99/527601699.db2.gz PYOQVAGHYZAVES-SOFGYWHQSA-N 0 0 485.761 6.444 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)C=Cc1ccccc1 ZINC000009379765 527630340 /nfs/dbraw/zinc/63/03/40/527630340.db2.gz HYIGONJPEUWYJR-PZVJUEDKSA-N 0 0 494.425 5.796 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2F)C1=C(O)C=Cc1ccccc1 ZINC000009357924 527630391 /nfs/dbraw/zinc/63/03/91/527630391.db2.gz XTRWDAGZJMWUSW-ZVQQDINOSA-N 0 0 467.418 6.027 50 30 JKEARN O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H](c2cccnc2)C1=C(O)C=Cc1ccccc1 ZINC000009969631 527631067 /nfs/dbraw/zinc/63/10/67/527631067.db2.gz DGPAJDRNUGBVKK-NJTIBFSMSA-N 0 0 473.941 5.527 50 30 JKEARN O=C(/C=C/c1ccccc1Cl)c1cc2cc(Br)cc(Br)c2oc1=O ZINC000012320963 527635066 /nfs/dbraw/zinc/63/50/66/527635066.db2.gz PEFHOUQLJSKOGD-AATRIKPKSA-N 0 0 468.528 5.868 50 30 JKEARN O=C(/C=C\c1ccc(-c2ccccc2)cc1)c1ccc2c3c1cccc3C(=O)N(c1ccccc1)C2=O ZINC000033556731 527653817 /nfs/dbraw/zinc/65/38/17/527653817.db2.gz HIMYOUQXQXMZRX-PGMHBOJBSA-N 0 0 479.535 7.204 50 30 JKEARN O=C(/C=C\c1ccc(NC(=O)c2ccc(Br)o2)cc1)c1ccc(Br)cc1 ZINC000033706417 527655391 /nfs/dbraw/zinc/65/53/91/527655391.db2.gz GDJRPTDGGDBPNO-KMKOMSMNSA-N 0 0 475.136 5.953 50 30 JKEARN O=C(/C=C\c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000033467541 527656408 /nfs/dbraw/zinc/65/64/08/527656408.db2.gz IRUJNGKQRDNOKS-DXNYSGJVSA-N 0 0 496.516 5.207 50 30 JKEARN O=C(/C=C\c1ccccc1OC(=O)CC(c1ccccc1)c1ccccc1)c1cc2ccccc2o1 ZINC000033481236 527658108 /nfs/dbraw/zinc/65/81/08/527658108.db2.gz NMIXCEZDUAEYDF-VXPUYCOJSA-N 0 0 472.540 7.457 50 30 JKEARN O=C(N=C(Nc1ccccc1)N1CCN(Cc2cccc(F)c2)CC1)c1ccc(Br)cc1 ZINC000015729083 527661268 /nfs/dbraw/zinc/66/12/68/527661268.db2.gz AJZSRMRJFFUTAS-UHFFFAOYSA-N 0 0 495.396 5.014 50 30 JKEARN CCCCCCCC(=O)N1CCCN(c2nc([C@H](C)CCC)nc3c2cnn3-c2ccccc2)CC1 ZINC000102992222 534979675 /nfs/dbraw/zinc/97/96/75/534979675.db2.gz YEFLLAKQSKGZIO-HSZRJFAPSA-N 0 0 490.696 6.118 50 30 JKEARN CCCCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000102992153 534979717 /nfs/dbraw/zinc/97/97/17/534979717.db2.gz HMBIXQMOHVIMRL-KRWDZBQOSA-N 0 0 479.444 5.258 50 30 JKEARN CCCCCCCC(=O)N(CCOC)CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1 ZINC000102991404 534980408 /nfs/dbraw/zinc/98/04/08/534980408.db2.gz WJQNHTVMSMPKQI-SANMLTNESA-N 0 0 474.642 5.197 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(-n2nc(OCCOCC)nc2-c2ccc3c(c2)OCO3)cc1 ZINC000102993665 534981728 /nfs/dbraw/zinc/98/17/28/534981728.db2.gz VONBZBZRCRBPBE-UHFFFAOYSA-N 0 0 494.592 5.377 50 30 JKEARN CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)c1 ZINC000102539127 534983379 /nfs/dbraw/zinc/98/33/79/534983379.db2.gz AIXOHVGPXAYSGE-VCTRFXNDSA-N 0 0 489.656 7.057 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)CC(C)(C)C)CC2)cc1 ZINC000103000125 534983694 /nfs/dbraw/zinc/98/36/94/534983694.db2.gz GBEXXZVMRMCXJA-UHFFFAOYSA-N 0 0 457.703 6.631 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000102677821 534985384 /nfs/dbraw/zinc/98/53/84/534985384.db2.gz YEWIJVOWTYFCGA-BVRKHOPBSA-N 0 0 468.641 7.977 50 30 JKEARN CCCCCCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000102684782 534987569 /nfs/dbraw/zinc/98/75/69/534987569.db2.gz XSQIAHDAFQIGQI-PQHLKRTFSA-N 0 0 489.059 8.240 50 30 JKEARN CC(C)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N/c1ccccc1 ZINC000103686930 535065295 /nfs/dbraw/zinc/06/52/95/535065295.db2.gz MDOCIXOXWKAABM-KBCCKEIDSA-N 0 0 467.594 6.397 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102894774 535122162 /nfs/dbraw/zinc/12/21/62/535122162.db2.gz QRTLTUCCKDGINS-CZNAVJSXSA-N 0 0 483.564 5.377 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102498755 535284933 /nfs/dbraw/zinc/28/49/33/535284933.db2.gz UUYOIECOKLLEID-QKJBWNOYSA-N 0 0 498.604 6.328 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000102735120 535373774 /nfs/dbraw/zinc/37/37/74/535373774.db2.gz OAXZTOHSWRSBAJ-IOUQRVAPSA-N 0 0 468.553 5.150 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102401837 535373819 /nfs/dbraw/zinc/37/38/19/535373819.db2.gz ISNHSSBBHYNEQR-CJJGVWJISA-N 0 0 469.537 5.203 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102735132 535373904 /nfs/dbraw/zinc/37/39/04/535373904.db2.gz GIJWIBFUUBMVLW-KXDYMIPJSA-N 0 0 467.565 5.755 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102514462 535417920 /nfs/dbraw/zinc/41/79/20/535417920.db2.gz GUOZUKOIHDXJRK-ZHHPLPSFSA-N 0 0 488.540 5.769 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102528517 535442611 /nfs/dbraw/zinc/44/26/11/535442611.db2.gz SKZSJRNPKMUXQU-MRJHHRETSA-N 0 0 476.579 5.691 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102882731 535442783 /nfs/dbraw/zinc/44/27/83/535442783.db2.gz GTVWVEHALWCIHG-ZHHPLPSFSA-N 0 0 486.549 5.330 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102873391 535442798 /nfs/dbraw/zinc/44/27/98/535442798.db2.gz WZHBUVXTXIVKAZ-AYWGPLOBSA-N 0 0 488.540 5.769 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3)sc2c1 ZINC000102500246 535443106 /nfs/dbraw/zinc/44/31/06/535443106.db2.gz SALDUPSWASRATC-YDJIHCHBSA-N 0 0 462.552 5.383 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000102889547 535544709 /nfs/dbraw/zinc/54/47/09/535544709.db2.gz QLSPOTIPGMHNNZ-CJJGVWJISA-N 0 0 486.568 5.137 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102506908 535687802 /nfs/dbraw/zinc/68/78/02/535687802.db2.gz HMNUZFWYNSOHIX-YDJIHCHBSA-N 0 0 484.961 5.144 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000102728944 535827807 /nfs/dbraw/zinc/82/78/07/535827807.db2.gz CBDCJVVXSAZZKH-SBXHHDGASA-N 0 0 468.578 6.102 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102717014 535827895 /nfs/dbraw/zinc/82/78/95/535827895.db2.gz UUGPWMBIDLCMEJ-ZHHPLPSFSA-N 0 0 499.548 5.702 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102709452 535828490 /nfs/dbraw/zinc/82/84/90/535828490.db2.gz BGUUMKPXOOWAPM-CZNAVJSXSA-N 0 0 496.632 6.917 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102710266 535828766 /nfs/dbraw/zinc/82/87/66/535828766.db2.gz RIQGNZFTTNEVEJ-MOBKVPTQSA-N 0 0 474.538 5.395 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102710659 535829332 /nfs/dbraw/zinc/82/93/32/535829332.db2.gz XOVVLJFGCOODFU-ZHHPLPSFSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102726799 535829736 /nfs/dbraw/zinc/82/97/36/535829736.db2.gz ITRCLWAUMNRYQU-ZHHPLPSFSA-N 0 0 470.550 5.494 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000102695034 535829844 /nfs/dbraw/zinc/82/98/44/535829844.db2.gz BQEMCPDHAPKXAT-AYWGPLOBSA-N 0 0 470.550 5.494 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102733318 535830410 /nfs/dbraw/zinc/83/04/10/535830410.db2.gz RFMDYXGOMOTFDO-NXLSWJSLSA-N 0 0 484.577 5.802 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(O)c3)sc2c1 ZINC000102717888 535830430 /nfs/dbraw/zinc/83/04/30/535830430.db2.gz KIANTXFFSQDARV-HOGKFDNTSA-N 0 0 474.513 5.330 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3cccs3)sc2c1 ZINC000102714653 535830487 /nfs/dbraw/zinc/83/04/87/535830487.db2.gz BHQRIFQUIKTHRC-JBCNATCCSA-N 0 0 476.579 5.555 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccccc3F)sc2c1 ZINC000102870072 535830970 /nfs/dbraw/zinc/83/09/70/535830970.db2.gz ODSPLFRJUYQALV-AYWGPLOBSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102709030 535831852 /nfs/dbraw/zinc/83/18/52/535831852.db2.gz LYSODZVVWYZSGY-JBCNATCCSA-N 0 0 476.579 5.555 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccs3)sc2c1 ZINC000102718933 535832047 /nfs/dbraw/zinc/83/20/47/535832047.db2.gz DJBFPXXVDIFVMF-SELCWUDQSA-N 0 0 452.582 5.608 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000102527566 536539716 /nfs/dbraw/zinc/53/97/16/536539716.db2.gz DATMVNBUGMXGCM-CZNAVJSXSA-N 0 0 489.543 5.171 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccs1 ZINC000102694525 536540149 /nfs/dbraw/zinc/54/01/49/536540149.db2.gz ZGHJJRPNROMASK-NXLSWJSLSA-N 0 0 477.582 5.094 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1 ZINC000102704299 536540378 /nfs/dbraw/zinc/54/03/78/536540378.db2.gz 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COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102798319 536658769 /nfs/dbraw/zinc/65/87/69/536658769.db2.gz ACAZOGYMOUXNLH-MRJHHRETSA-N 0 0 464.315 5.084 50 30 JKEARN COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=Nc4ccccc4C)c4ccccc4C3c3ccccc32)cc1 ZINC000102660016 536665286 /nfs/dbraw/zinc/66/52/86/536665286.db2.gz YWJVRXGSOSEGBL-TWJQNCOXSA-N 0 0 498.582 5.957 50 30 JKEARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000102516187 536825125 /nfs/dbraw/zinc/82/51/25/536825125.db2.gz IRSNMXQBKBYWLF-UULDZFJHSA-N 0 0 493.629 5.087 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccccc3OC)sc2c1 ZINC000102539621 537055078 /nfs/dbraw/zinc/05/50/78/537055078.db2.gz JGOCHYJXDQANFJ-YDJIHCHBSA-N 0 0 478.551 5.001 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102730797 537073610 /nfs/dbraw/zinc/07/36/10/537073610.db2.gz CZWHFAMIQGRDNY-COUQNMRISA-N 0 0 488.540 5.687 50 30 JKEARN 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CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccc(Cl)c1 ZINC000000647981 553729112 /nfs/dbraw/zinc/72/91/12/553729112.db2.gz YNSQPHWOCNCFRS-KMRXNPHXSA-N 0 0 456.973 6.569 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1C ZINC000000648484 553729457 /nfs/dbraw/zinc/72/94/57/553729457.db2.gz YHGSSGIDSMPANO-PNLFWNEXSA-N 0 0 489.612 5.716 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(F)cc2)cc1OC ZINC000000648457 553729525 /nfs/dbraw/zinc/72/95/25/553729525.db2.gz KQPAHAVSQAUQBR-NFQMXDRXSA-N 0 0 493.575 5.404 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(Cl)cc2)c1 ZINC000000648526 553729539 /nfs/dbraw/zinc/72/95/39/553729539.db2.gz KXOWMEJWHVXDQN-XMMPIXPASA-N 0 0 467.949 5.069 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(Br)c2)o1 ZINC000000648640 553729734 /nfs/dbraw/zinc/72/97/34/553729734.db2.gz DSPNGBSHEGMAID-QHCPKHFHSA-N 0 0 486.362 5.152 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 ZINC000000648730 553729749 /nfs/dbraw/zinc/72/97/49/553729749.db2.gz RKVXDYWYGUAYAK-VWLOTQADSA-N 0 0 483.992 5.988 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1 ZINC000000648735 553729753 /nfs/dbraw/zinc/72/97/53/553729753.db2.gz MAQPPYLTTHWECM-VWLOTQADSA-N 0 0 499.966 5.598 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 ZINC000000651671 553733190 /nfs/dbraw/zinc/73/31/90/553733190.db2.gz OTPOSBILVPHWGM-OZAJXLCCSA-N 0 0 495.398 6.219 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC(C)C ZINC000000651995 553733205 /nfs/dbraw/zinc/73/32/05/553733205.db2.gz PTNWNLVLZWTYTH-BVZFJXPGSA-N 0 0 465.977 5.662 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1CSc1nc(C(F)F)cc(C)c1C#N ZINC000000654234 553734759 /nfs/dbraw/zinc/73/47/59/553734759.db2.gz AWEAKJRBMDDQEA-QFIPXVFZSA-N 0 0 482.512 5.456 50 30 JKEARN 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/nfs/dbraw/zinc/74/29/21/553742921.db2.gz CMGSEXFGMREMJR-AREMUKBSSA-N 0 0 474.601 5.109 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000668732 553743896 /nfs/dbraw/zinc/74/38/96/553743896.db2.gz UTEZSLHVARXJLZ-SSEXGKCCSA-N 0 0 480.608 6.819 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000668507 553743912 /nfs/dbraw/zinc/74/39/12/553743912.db2.gz HYUSPDDMULAOOD-FQRUVTKNSA-N 0 0 469.972 5.735 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)C[C@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(=O)CC ZINC000000672272 553745918 /nfs/dbraw/zinc/74/59/18/553745918.db2.gz JAIHIIJDCNIEES-UKPGIYTDSA-N 0 0 496.607 6.405 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)C[C@@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(=O)CC ZINC000000672266 553745925 /nfs/dbraw/zinc/74/59/25/553745925.db2.gz JAIHIIJDCNIEES-BGOLNKOXSA-N 0 0 496.607 6.405 50 30 JKEARN COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000671869 553745935 /nfs/dbraw/zinc/74/59/35/553745935.db2.gz CSPMJCBJPVAGFP-HHHXNRCGSA-N 0 0 452.554 6.148 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000000673653 553746713 /nfs/dbraw/zinc/74/67/13/553746713.db2.gz ALOQWQXCNQHPRH-XMMPIXPASA-N 0 0 467.949 5.069 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 ZINC000000676381 553749841 /nfs/dbraw/zinc/74/98/41/553749841.db2.gz JAALSTVHRVYLRH-QHCPKHFHSA-N 0 0 450.966 5.591 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2Cl)cc1OC ZINC000000678933 553752280 /nfs/dbraw/zinc/75/22/80/553752280.db2.gz OVOWDFHDMRVDDJ-DWXRJYCRSA-N 0 0 496.003 5.670 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2Cl)cc1OC ZINC000000678929 553752295 /nfs/dbraw/zinc/75/22/95/553752295.db2.gz OVOWDFHDMRVDDJ-WXTAPIANSA-N 0 0 496.003 5.670 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000000685664 553756258 /nfs/dbraw/zinc/75/62/58/553756258.db2.gz SJZPTPZOLUIATD-QUGAMOGWSA-N 0 0 475.932 6.236 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1O ZINC000000685710 553756260 /nfs/dbraw/zinc/75/62/60/553756260.db2.gz JJPGTIZLYKLPGF-HMILPKGGSA-N 0 0 456.542 5.779 50 30 JKEARN CN1c2ccc(Br)cc2/C(=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)C1=O ZINC000000686717 553756863 /nfs/dbraw/zinc/75/68/63/553756863.db2.gz CPOMNTBAMVECDA-QQXIEXKDSA-N 0 0 456.409 5.630 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000000688796 553758391 /nfs/dbraw/zinc/75/83/91/553758391.db2.gz BONHSRWRNXSOJN-KBMIEXCESA-N 0 0 464.993 5.331 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000689869 553758769 /nfs/dbraw/zinc/75/87/69/553758769.db2.gz WBVDORHSYVXKOL-RUZDIDTESA-N 0 0 497.561 6.158 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000689582 553758819 /nfs/dbraw/zinc/75/88/19/553758819.db2.gz NRJWCASDYLWVIL-DEOSSOPVSA-N 0 0 464.537 5.086 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000702749 553761736 /nfs/dbraw/zinc/76/17/36/553761736.db2.gz MCFVHHAQMZTJNI-RSXGOPAZSA-N 0 0 487.527 5.162 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccccc3F)sc2c1 ZINC000000703119 553761978 /nfs/dbraw/zinc/76/19/78/553761978.db2.gz DBPRCCOKHQTSGA-HSZRJFAPSA-N 0 0 484.508 6.273 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccccc3)sc2c1 ZINC000000703111 553761988 /nfs/dbraw/zinc/76/19/88/553761988.db2.gz JYAZQRDXLPHCFK-HSZRJFAPSA-N 0 0 466.518 6.134 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccccc3F)sc2c1 ZINC000000703118 553762005 /nfs/dbraw/zinc/76/20/05/553762005.db2.gz DBPRCCOKHQTSGA-QHCPKHFHSA-N 0 0 484.508 6.273 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3cccs3)sc2c1 ZINC000000703113 553762035 /nfs/dbraw/zinc/76/20/35/553762035.db2.gz ARJORWNVUAKPRL-OAQYLSRUSA-N 0 0 472.547 6.195 50 30 aggregator JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3cccs3)sc2c1 ZINC000000703112 553762043 /nfs/dbraw/zinc/76/20/43/553762043.db2.gz ARJORWNVUAKPRL-NRFANRHFSA-N 0 0 472.547 6.195 50 30 aggregator JKEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000000702989 553762074 /nfs/dbraw/zinc/76/20/74/553762074.db2.gz ADURXANWXMCEDU-MHZLTWQESA-N 0 0 491.499 6.597 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000000703357 553762444 /nfs/dbraw/zinc/76/24/44/553762444.db2.gz IKKQVPHNHGDTAX-HHHXNRCGSA-N 0 0 494.522 5.578 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccc(O)cc3)nc2c(C)c1 ZINC000000703129 553762476 /nfs/dbraw/zinc/76/24/76/553762476.db2.gz OHVMOUIZIBFASN-XMMPIXPASA-N 0 0 496.544 6.148 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000000707273 553764135 /nfs/dbraw/zinc/76/41/35/553764135.db2.gz DDCFRWYKWMPPRP-GDLZYMKVSA-N 0 0 475.544 7.080 50 30 JKEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)no1 ZINC000000707849 553764615 /nfs/dbraw/zinc/76/46/15/553764615.db2.gz ALTIOUFWZINGLC-HXUWFJFHSA-N 0 0 481.346 5.518 50 30 JKEARN COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC ZINC000000709521 553765406 /nfs/dbraw/zinc/76/54/06/553765406.db2.gz DLADOAYNOOCYAW-WGDIFIGCSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2OC(C)C)cc1OC ZINC000000709697 553765622 /nfs/dbraw/zinc/76/56/22/553765622.db2.gz NAJZQLGAXXCHNT-KEEVHDRGSA-N 0 0 484.596 6.471 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000000709545 553765675 /nfs/dbraw/zinc/76/56/75/553765675.db2.gz SXBAXNMJXXZIDI-NGOKVRLYSA-N 0 0 454.526 5.600 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000000710616 553766397 /nfs/dbraw/zinc/76/63/97/553766397.db2.gz MPTQTIYSHCTNCN-JMQGSBJISA-N 0 0 472.541 5.398 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000000711343 553766693 /nfs/dbraw/zinc/76/66/93/553766693.db2.gz VIDLPUDZFFRYSQ-GVAUOCQISA-N 0 0 453.904 5.763 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Br)c([N+](=O)[O-])c1 ZINC000000712031 553766994 /nfs/dbraw/zinc/76/69/94/553766994.db2.gz BCFMVXQQEZMFRA-UHFFFAOYSA-N 0 0 474.351 5.758 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000000716176 553768777 /nfs/dbraw/zinc/76/87/77/553768777.db2.gz WFLUHNDHWHERFC-VWLOTQADSA-N 0 0 481.976 5.459 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000000716164 553768804 /nfs/dbraw/zinc/76/88/04/553768804.db2.gz BFZOVCZRFFYFCV-VWLOTQADSA-N 0 0 496.003 5.705 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000000717364 553769310 /nfs/dbraw/zinc/76/93/10/553769310.db2.gz RAXUPLCJGBXASB-DJUQAAIZSA-N 0 0 474.560 6.802 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000000717237 553769328 /nfs/dbraw/zinc/76/93/28/553769328.db2.gz FHJGOSHIILEXPP-DEOSSOPVSA-N 0 0 475.928 5.158 50 30 biogenic,in-vitro JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1cccc(OC)c1 ZINC000000718134 553770165 /nfs/dbraw/zinc/77/01/65/553770165.db2.gz IJKOFADPWMNLLG-YKGWIAGDSA-N 0 0 466.581 6.314 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccc(OC)c1 ZINC000000718135 553770216 /nfs/dbraw/zinc/77/02/16/553770216.db2.gz IJKOFADPWMNLLG-RCRUUEGKSA-N 0 0 466.581 6.314 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1cccs1 ZINC000000718138 553770450 /nfs/dbraw/zinc/77/04/50/553770450.db2.gz IKQRYZMCLVNHLZ-ACSYHNTCSA-N 0 0 484.665 7.356 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)C2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000000718211 553770468 /nfs/dbraw/zinc/77/04/68/553770468.db2.gz PNUSRDRSZUNQKB-XHCCPWGMSA-N 0 0 486.593 5.845 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccs3)CC(=O)C2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000000718210 553770483 /nfs/dbraw/zinc/77/04/83/553770483.db2.gz PNUSRDRSZUNQKB-PPHZAIPVSA-N 0 0 486.593 5.845 50 30 JKEARN COc1cc([C@H]2c3c(ccc4nc(C)ccc43)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000000719019 553770667 /nfs/dbraw/zinc/77/06/67/553770667.db2.gz STQTWKAZEVLPIK-LJAQVGFWSA-N 0 0 476.576 6.695 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@H]2c2ccc(O)cc2)cc1 ZINC000000719966 553771494 /nfs/dbraw/zinc/77/14/94/553771494.db2.gz OFUZVVHKKCAHNV-QFIPXVFZSA-N 0 0 494.341 5.255 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)c(Br)c3)[C@@H]2c2cccc(F)c2)cc1 ZINC000000720400 553771964 /nfs/dbraw/zinc/77/19/64/553771964.db2.gz MWGVHSOXKNUHFL-JOCHJYFZSA-N 0 0 496.332 5.688 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(Cl)c1O ZINC000000720489 553772011 /nfs/dbraw/zinc/77/20/11/553772011.db2.gz ZPTAUJDATJAHKY-HWRSSNJWSA-N 0 0 481.379 6.687 50 30 JKEARN COc1cc(Br)c(Br)c(/C=N/c2c(O)ccc3ccccc32)c1O ZINC000000723763 553773266 /nfs/dbraw/zinc/77/32/66/553773266.db2.gz CZSUZFRGXHMLER-ZVBGSRNCSA-N 0 0 451.114 5.535 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000726678 553774288 /nfs/dbraw/zinc/77/42/88/553774288.db2.gz MZCYKYKUBLXDBE-XMMPIXPASA-N 0 0 453.579 5.271 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc1OC ZINC000000729664 553775230 /nfs/dbraw/zinc/77/52/30/553775230.db2.gz CFZKWFHFGHRPIT-KWMCUTETSA-N 0 0 474.988 6.727 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2 ZINC000000729577 553775233 /nfs/dbraw/zinc/77/52/33/553775233.db2.gz TWQKDUQVTPTQCC-RKNYENMMSA-N 0 0 450.947 6.110 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc(OC)c1OC ZINC000000729488 553775257 /nfs/dbraw/zinc/77/52/57/553775257.db2.gz BRFJDWFXQRLKHK-CBZJRKILSA-N 0 0 490.987 6.345 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc(OC)c1OC ZINC000000729490 553775282 /nfs/dbraw/zinc/77/52/82/553775282.db2.gz BRFJDWFXQRLKHK-SOKVYYICSA-N 0 0 490.987 6.345 50 30 JKEARN CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Br)cc3)c2C#N)cc1 ZINC000000755246 553777501 /nfs/dbraw/zinc/77/75/01/553777501.db2.gz FJWVGNLDHPIIGW-UHFFFAOYSA-N 0 0 493.386 5.210 50 30 JKEARN N#Cc1c(-c2cccc(F)c2)cc(-c2ccccc2)nc1SCC(=O)Nc1nc2ccccc2o1 ZINC000000756967 553778050 /nfs/dbraw/zinc/77/80/50/553778050.db2.gz JXOBWRXHTLQYHK-UHFFFAOYSA-N 0 0 480.524 6.298 50 30 JKEARN O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000000781095 553779080 /nfs/dbraw/zinc/77/90/80/553779080.db2.gz RISRGOPCJLNIQE-MRDQGFSESA-N 0 0 478.470 6.414 50 30 JKEARN O=C1C[C@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000000781092 553779101 /nfs/dbraw/zinc/77/91/01/553779101.db2.gz RISRGOPCJLNIQE-QUGAMOGWSA-N 0 0 478.470 6.414 50 30 JKEARN O=C1C[C@@H](c2ccc3c(c2)OCO3)CC2=C1[C@H](c1ccc(C(F)(F)F)cc1)Nc1ccccc1N2 ZINC000000781094 553779123 /nfs/dbraw/zinc/77/91/23/553779123.db2.gz RISRGOPCJLNIQE-QLXKLKPCSA-N 0 0 478.470 6.414 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781246 553779329 /nfs/dbraw/zinc/77/93/29/553779329.db2.gz RGVRSVNSYCTZOW-GYCJOSAFSA-N 0 0 475.566 5.168 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781227 553779356 /nfs/dbraw/zinc/77/93/56/553779356.db2.gz PTTMUMPIYPBVOZ-UPCLLVRISA-N 0 0 451.563 5.735 50 30 JKEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000000781258 553779374 /nfs/dbraw/zinc/77/93/74/553779374.db2.gz YNUDRUSAHYCTBC-BCHFMIIMSA-N 0 0 491.609 5.521 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000000781270 553779418 /nfs/dbraw/zinc/77/94/18/553779418.db2.gz LEDDDFCOFVEANL-FYSMJZIKSA-N 0 0 475.566 5.088 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781291 553779551 /nfs/dbraw/zinc/77/95/51/553779551.db2.gz PGLJDOIQSCETFN-OSPHWJPCSA-N 0 0 451.563 5.735 50 30 JKEARN Cc1ccc2oc([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3cccs3)C4)cc(=O)c2c1 ZINC000000781695 553779947 /nfs/dbraw/zinc/77/99/47/553779947.db2.gz XBKQPHPQYRZKGH-JWIGPWBQSA-N 0 0 454.551 6.142 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1 ZINC000000781624 553779972 /nfs/dbraw/zinc/77/99/72/553779972.db2.gz GWVNGQIBRMMOST-IQGLISFBSA-N 0 0 465.977 5.662 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccccc2C#N)c(Cl)c1 ZINC000000797794 553782884 /nfs/dbraw/zinc/78/28/84/553782884.db2.gz XMNWHRAGTWPXSE-VWLOTQADSA-N 0 0 496.950 5.532 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(F)cc1 ZINC000000797856 553783113 /nfs/dbraw/zinc/78/31/13/553783113.db2.gz MXDYEQADULLLGW-XMMPIXPASA-N 0 0 455.485 5.146 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1F ZINC000000797847 553783119 /nfs/dbraw/zinc/78/31/19/553783119.db2.gz OQLCATRLLVCLEY-DEOSSOPVSA-N 0 0 455.485 5.146 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000000801143 553784114 /nfs/dbraw/zinc/78/41/14/553784114.db2.gz LQWQHTYRTRCYGG-PIKZIKFNSA-N 0 0 489.587 6.072 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O ZINC000000808728 553784749 /nfs/dbraw/zinc/78/47/49/553784749.db2.gz PETMOAGLWOVPJD-JRPXNJEYSA-N 0 0 498.579 5.999 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)cc2OC)cc1 ZINC000000808758 553785075 /nfs/dbraw/zinc/78/50/75/553785075.db2.gz NUGZFEXELJHCJC-LBEKAKSKSA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)cc2OC)cc1 ZINC000000808757 553785085 /nfs/dbraw/zinc/78/50/85/553785085.db2.gz NUGZFEXELJHCJC-YRVHBCJASA-N 0 0 486.568 5.701 50 30 JKEARN O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000000843570 553794137 /nfs/dbraw/zinc/79/41/37/553794137.db2.gz XTXAJMHFJUMVOZ-AOKXBXCXSA-N 0 0 493.972 5.229 50 30 JKEARN O=C(Nc1cccc(Cl)c1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 ZINC000000843615 553794277 /nfs/dbraw/zinc/79/42/77/553794277.db2.gz XDUKLWWRAUEAIH-QTEAAIINSA-N 0 0 484.408 6.154 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000000844144 553794771 /nfs/dbraw/zinc/79/47/71/553794771.db2.gz CMDPTNMZFPWNDY-UZUQRXQVSA-N 0 0 456.369 5.918 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000844255 553794775 /nfs/dbraw/zinc/79/47/75/553794775.db2.gz CWHBUALGZFESHF-MHZLTWQESA-N 0 0 458.602 5.287 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000000844165 553794837 /nfs/dbraw/zinc/79/48/37/553794837.db2.gz OXHMRPPZHMBOFF-HXUWFJFHSA-N 0 0 492.410 5.109 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)C2=C(CCCC2=O)N1 ZINC000000844320 553794849 /nfs/dbraw/zinc/79/48/49/553794849.db2.gz UAWPLQHXVNFMMH-JOCHJYFZSA-N 0 0 456.369 5.747 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000848079 553797007 /nfs/dbraw/zinc/79/70/07/553797007.db2.gz SEHBNGRBHKPVRX-SIBVEZHUSA-N 0 0 493.987 5.630 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000000848112 553797008 /nfs/dbraw/zinc/79/70/08/553797008.db2.gz KXVVEVYGAVLCCG-NWBLWUIWSA-N 0 0 475.585 5.494 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000847994 553797009 /nfs/dbraw/zinc/79/70/09/553797009.db2.gz DXFKKXSULLBBRN-UQBPGWFLSA-N 0 0 494.429 6.010 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(Br)cc1O ZINC000000851461 553798490 /nfs/dbraw/zinc/79/84/90/553798490.db2.gz VEABXXDMAWGCAL-VWLOTQADSA-N 0 0 478.386 6.626 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccncc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000000853882 553799342 /nfs/dbraw/zinc/79/93/42/553799342.db2.gz BETWZARPZFSNTM-AJTFRIOCSA-N 0 0 484.983 5.840 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c(OC)c1OC ZINC000000856557 553800439 /nfs/dbraw/zinc/80/04/39/553800439.db2.gz BIJGBXKJZPATLT-QUGAMOGWSA-N 0 0 490.987 6.345 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000000857639 553800816 /nfs/dbraw/zinc/80/08/16/553800816.db2.gz VNWBBZLKGQYBDB-GDLZYMKVSA-N 0 0 466.581 6.429 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(F)cc1)[C@@H]2c1cccs1 ZINC000000857611 553800855 /nfs/dbraw/zinc/80/08/55/553800855.db2.gz SOEJNSCNNDTEER-AREMUKBSSA-N 0 0 460.574 6.273 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccccc3OC)c2C#N)cc1 ZINC000000857407 553800947 /nfs/dbraw/zinc/80/09/47/553800947.db2.gz FXXDOXVYFZODBP-UHFFFAOYSA-N 0 0 495.604 6.344 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000861219 553801867 /nfs/dbraw/zinc/80/18/67/553801867.db2.gz BEUOJAQXLPPBMA-XMMPIXPASA-N 0 0 451.513 5.355 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000000861288 553801886 /nfs/dbraw/zinc/80/18/86/553801886.db2.gz PQTPDBSZUDZSJT-RBISFHTESA-N 0 0 488.628 5.322 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000000861017 553801891 /nfs/dbraw/zinc/80/18/91/553801891.db2.gz JZTMANRDBQZJEA-KCWXNJEJSA-N 0 0 475.544 6.535 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000000861192 553801895 /nfs/dbraw/zinc/80/18/95/553801895.db2.gz XAHLYGIIWVMYDA-VFNWGFHPSA-N 0 0 464.389 5.320 50 30 biogenic JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000000861413 553802187 /nfs/dbraw/zinc/80/21/87/553802187.db2.gz LMYNVZKFTONLFH-IBVKSMDESA-N 0 0 480.004 5.909 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2cccc(O)c2)cc1 ZINC000000861495 553802428 /nfs/dbraw/zinc/80/24/28/553802428.db2.gz AHOKIQATDMSUSH-NFQMXDRXSA-N 0 0 473.569 5.248 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@@H](C1=O)C1c4ccccc4C3c3ccccc31)CCCCC2 ZINC000000862699 553802941 /nfs/dbraw/zinc/80/29/41/553802941.db2.gz RPXJQDYZWUUNHH-OVKIHRCZSA-N 0 0 450.563 5.285 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccc(Cl)c2)cc1OC ZINC000000863415 553803594 /nfs/dbraw/zinc/80/35/94/553803594.db2.gz QQDHVQDHDXBCAJ-AFMDSPMNSA-N 0 0 496.003 5.670 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC(C)C ZINC000000863518 553803879 /nfs/dbraw/zinc/80/38/79/553803879.db2.gz XDPOBNBWRKUZCF-UZTOHYMASA-N 0 0 491.584 5.026 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N3)CCCCC2 ZINC000000866732 553805950 /nfs/dbraw/zinc/80/59/50/553805950.db2.gz DRWBTEJWGSWYLE-KBXCAEBGSA-N 0 0 491.564 6.059 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000000867313 553807127 /nfs/dbraw/zinc/80/71/27/553807127.db2.gz DAOOKTDKSRSHHO-VOIUYBSRSA-N 0 0 482.458 5.751 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000000870823 553808963 /nfs/dbraw/zinc/80/89/63/553808963.db2.gz RRQCVCDTEKXGHI-DEOSSOPVSA-N 0 0 467.949 5.069 50 30 JKEARN COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000000872446 553810601 /nfs/dbraw/zinc/81/06/01/553810601.db2.gz QCHQCRPYXNBXAP-MHZLTWQESA-N 0 0 484.552 5.529 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000000878360 553814257 /nfs/dbraw/zinc/81/42/57/553814257.db2.gz KKBOVHZPRKJKIT-LJAQVGFWSA-N 0 0 494.591 5.881 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccccc2C#N)cc1 ZINC000000882664 553819273 /nfs/dbraw/zinc/81/92/73/553819273.db2.gz IHRHQRMWOINMDL-AREMUKBSSA-N 0 0 476.532 5.269 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1 ZINC000000882655 553819301 /nfs/dbraw/zinc/81/93/01/553819301.db2.gz AMLQJBJDOKEESK-VWLOTQADSA-N 0 0 451.522 5.397 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccccc1F ZINC000000882709 553819325 /nfs/dbraw/zinc/81/93/25/553819325.db2.gz QONFSWCLFRZNND-VWLOTQADSA-N 0 0 469.512 5.536 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc(F)c1 ZINC000000882644 553819355 /nfs/dbraw/zinc/81/93/55/553819355.db2.gz AELKFICEQPMHNU-VWLOTQADSA-N 0 0 469.512 5.536 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)cc(C(F)(F)F)n1)CCC2 ZINC000000883865 553820864 /nfs/dbraw/zinc/82/08/64/553820864.db2.gz GERSQQNOEHVXMT-UHFFFAOYSA-N 0 0 460.506 5.315 50 30 aggregator JKEARN Cc1c(Cl)cccc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1 ZINC000000887877 553826346 /nfs/dbraw/zinc/82/63/46/553826346.db2.gz BNPALOJAQROSDG-UHFFFAOYSA-N 0 0 489.988 5.411 50 30 JKEARN COc1cccc([C@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)c1 ZINC000000893656 553830360 /nfs/dbraw/zinc/83/03/60/553830360.db2.gz ORYYMAKJEWDOAQ-NGOKVRLYSA-N 0 0 472.972 6.269 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)c1 ZINC000000893648 553830371 /nfs/dbraw/zinc/83/03/71/553830371.db2.gz ORYYMAKJEWDOAQ-WTYVLRPYSA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@H]3c3cccs3)C2)cc1 ZINC000000893633 553830404 /nfs/dbraw/zinc/83/04/04/553830404.db2.gz YLJBCKABLOJBIV-FYSMJZIKSA-N 0 0 498.526 6.220 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N3)cc1 ZINC000000937254 553874226 /nfs/dbraw/zinc/87/42/26/553874226.db2.gz QXGBYQIFXZESFN-FQEVSTJZSA-N 0 0 497.542 5.954 50 30 JKEARN O=C(c1cc(Cl)ccc1OCc1ccccc1)[C@H]1O[C@@H]1c1cc(Cl)cc2c1OCOC2 ZINC000000940990 553876711 /nfs/dbraw/zinc/87/67/11/553876711.db2.gz QIUOJRWXDKYYSX-DNQXCXABSA-N 0 0 457.309 5.762 50 30 JKEARN O=C1CCCC2=Nc3nc(-c4ccccc4Cl)nn3[C@@H](c3cccc(Br)c3)C12 ZINC000000944023 553878046 /nfs/dbraw/zinc/87/80/46/553878046.db2.gz XPDZHGOLWCCENJ-IBGZPJMESA-N 0 0 455.743 5.383 50 30 JKEARN O=C1CCCC2=Nc3nc(-c4ccccc4Cl)nn3[C@H](c3cccc(Br)c3)C12 ZINC000000944024 553878135 /nfs/dbraw/zinc/87/81/35/553878135.db2.gz XPDZHGOLWCCENJ-LJQANCHMSA-N 0 0 455.743 5.383 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2scc(-c3ccco3)c2c1=O ZINC000000947657 553879586 /nfs/dbraw/zinc/87/95/86/553879586.db2.gz QIURYQHGTHXCAW-UHFFFAOYSA-N 0 0 451.573 5.252 50 30 JKEARN C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc32)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000000947688 553879664 /nfs/dbraw/zinc/87/96/64/553879664.db2.gz XGCFWHJMKIHXMM-AWEZNQCLSA-N 0 0 463.628 5.534 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccc(OC)cc1 ZINC000000949848 553880493 /nfs/dbraw/zinc/88/04/93/553880493.db2.gz GBAZYUXPXFSMGM-UHFFFAOYSA-N 0 0 495.605 5.057 50 30 JKEARN Cc1cc(Cl)ccc1NC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000000950227 553880795 /nfs/dbraw/zinc/88/07/95/553880795.db2.gz IIGXYXCCXPOTRA-UHFFFAOYSA-N 0 0 465.962 5.340 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)on3)n2)cc1 ZINC000000968949 553887027 /nfs/dbraw/zinc/88/70/27/553887027.db2.gz RCJONSMHONPARS-UHFFFAOYSA-N 0 0 456.527 5.323 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000000970189 553887186 /nfs/dbraw/zinc/88/71/86/553887186.db2.gz YIHAYLTWOMMOSQ-KPURRNSFSA-N 0 0 480.564 5.784 50 30 JKEARN CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000000971482 553887492 /nfs/dbraw/zinc/88/74/92/553887492.db2.gz NEHYSBZEJANGFV-UHFFFAOYSA-N 0 0 478.565 5.812 50 30 JKEARN Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000000977283 553889735 /nfs/dbraw/zinc/88/97/35/553889735.db2.gz MBQXASVVIKXCLZ-UHFFFAOYSA-N 0 0 467.306 5.470 50 30 JKEARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)c(C)c1 ZINC000000981446 553891387 /nfs/dbraw/zinc/89/13/87/553891387.db2.gz 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50 30 JKEARN CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000000997029 553897998 /nfs/dbraw/zinc/89/79/98/553897998.db2.gz XGHXJVSZVNOQHG-JOCHJYFZSA-N 0 0 458.480 5.791 50 30 JKEARN CCN(CC)c1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000998683 553898123 /nfs/dbraw/zinc/89/81/23/553898123.db2.gz JYZZRWLIWGIAGZ-XJFCNFDWSA-N 0 0 479.624 6.453 50 30 JKEARN COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)ccc1OCc1ccccc1 ZINC000000998481 553898125 /nfs/dbraw/zinc/89/81/25/553898125.db2.gz PNTOXXYTCJYURV-SSEXGKCCSA-N 0 0 496.607 6.437 50 30 JKEARN COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1OC ZINC000000997711 553898161 /nfs/dbraw/zinc/89/81/61/553898161.db2.gz IUPLNNRZJPUNFT-HHHXNRCGSA-N 0 0 482.580 6.161 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(OCC)cc1 ZINC000001000680 553898529 /nfs/dbraw/zinc/89/85/29/553898529.db2.gz QMVTXAMSRGKRPQ-HZYJKNPPSA-N 0 0 457.983 5.193 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001003441 553898818 /nfs/dbraw/zinc/89/88/18/553898818.db2.gz QINLFDCPKVGOAP-RBTNQOKQSA-N 0 0 467.525 5.824 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001003421 553898832 /nfs/dbraw/zinc/89/88/32/553898832.db2.gz DKBIUUGVAZOSRV-UZTOHYMASA-N 0 0 487.943 6.169 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2cccc(C(F)(F)F)c2)o1 ZINC000001003001 553898842 /nfs/dbraw/zinc/89/88/42/553898842.db2.gz KFWGZPPBYQDVLT-QFIPXVFZSA-N 0 0 461.436 5.018 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2C)cc1 ZINC000001012358 553899793 /nfs/dbraw/zinc/89/97/93/553899793.db2.gz UOQTXXNRSYUUQR-KOAGXIKISA-N 0 0 483.549 5.158 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000001018023 553900174 /nfs/dbraw/zinc/90/01/74/553900174.db2.gz DWZOHIGONPAZLY-XMMPIXPASA-N 0 0 453.579 5.184 50 30 JKEARN C=CCn1c(=O)c2c(-c3cccs3)csc2nc1SCC(=O)Nc1cccc2ccccc21 ZINC000001017549 553900179 /nfs/dbraw/zinc/90/01/79/553900179.db2.gz VWYGAGXAOZTYGK-UHFFFAOYSA-N 0 0 489.647 6.257 50 30 JKEARN CCOC(=O)c1cc(C#N)c(C)nc1Sc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1 ZINC000001023683 553900379 /nfs/dbraw/zinc/90/03/79/553900379.db2.gz ITNLPANMCXOWIJ-UHFFFAOYSA-N 0 0 485.487 5.861 50 30 JKEARN CCOC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001022397 553900525 /nfs/dbraw/zinc/90/05/25/553900525.db2.gz CBDSXZVKEICECJ-UHFFFAOYSA-N 0 0 452.547 5.029 50 30 JKEARN N#C[C@H](c1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)c1sc2ccccc2c1Cl ZINC000001026625 553900765 /nfs/dbraw/zinc/90/07/65/553900765.db2.gz SGZOEMMNTPHRDE-LJQANCHMSA-N 0 0 460.942 6.191 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 ZINC000001032758 553901073 /nfs/dbraw/zinc/90/10/73/553901073.db2.gz DRGHEIZUDODIBZ-RXFWQSSRSA-N 0 0 475.560 5.464 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1Cl ZINC000001031215 553901130 /nfs/dbraw/zinc/90/11/30/553901130.db2.gz CSZAGIQGWIAYSS-VOIUYBSRSA-N 0 0 468.956 5.080 50 30 JKEARN C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccccc1 ZINC000001034731 553901170 /nfs/dbraw/zinc/90/11/70/553901170.db2.gz RIJMSMMXWCTYEM-UHFFFAOYSA-N 0 0 456.596 6.053 50 30 JKEARN C=CCn1c(CSc2nc(-c3ccccc3)cn2-c2ccc(OC)cc2OC)n[nH]c1=S ZINC000001036501 553901301 /nfs/dbraw/zinc/90/13/01/553901301.db2.gz WFLXQVOASSCWHW-UHFFFAOYSA-N 0 0 465.604 5.289 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccccc1Cl ZINC000001049312 553901310 /nfs/dbraw/zinc/90/13/10/553901310.db2.gz COPYHRAGGMRFTI-UHFFFAOYSA-N 0 0 452.889 5.534 50 30 JKEARN O=c1c2oc3nc(-c4ccccc4)cc(-c4ccco4)c3c2ncn1/N=C/c1ccc2c(c1)OCO2 ZINC000001035467 553901331 /nfs/dbraw/zinc/90/13/31/553901331.db2.gz YPSUQOJJAFJSQP-VFLNYLIXSA-N 0 0 476.448 5.076 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000001052654 553901739 /nfs/dbraw/zinc/90/17/39/553901739.db2.gz NXCHTALJOUFISU-OAQYLSRUSA-N 0 0 490.537 5.306 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1OC ZINC000001052648 553901871 /nfs/dbraw/zinc/90/18/71/553901871.db2.gz NXCHTALJOUFISU-NRFANRHFSA-N 0 0 490.537 5.306 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)N1CCOCC1 ZINC000001057432 553901892 /nfs/dbraw/zinc/90/18/92/553901892.db2.gz VDMLFVUBIPTCRK-FOKLQQMPSA-N 0 0 466.415 5.305 50 30 JKEARN COc1c(OC(C)=O)ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1[N+](=O)[O-] ZINC000001060313 553902472 /nfs/dbraw/zinc/90/24/72/553902472.db2.gz MCIXCIVPITVHIQ-VWLOTQADSA-N 0 0 486.524 5.991 50 30 JKEARN CCOc1cc(-c2nc3ccccn3c2N=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)ccc1O ZINC000001058953 553902473 /nfs/dbraw/zinc/90/24/73/553902473.db2.gz AGTWUJPYYSKHQU-UHFFFAOYSA-N 0 0 471.300 6.071 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000001061818 553903105 /nfs/dbraw/zinc/90/31/05/553903105.db2.gz UQPZJUBPEYHWHL-WPZNHYQYSA-N 0 0 470.407 5.084 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001066332 553903627 /nfs/dbraw/zinc/90/36/27/553903627.db2.gz AQQXQNFREANEJJ-GAJHUEQPSA-N 0 0 466.921 5.173 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1 ZINC000001069891 553904010 /nfs/dbraw/zinc/90/40/10/553904010.db2.gz QMRWQLBKGNDXKA-QTEAAIINSA-N 0 0 467.953 5.640 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1Cl ZINC000001075218 553904203 /nfs/dbraw/zinc/90/42/03/553904203.db2.gz ZKQVCXVBDTYCEA-HRFSGMKKSA-N 0 0 492.015 6.196 50 30 JKEARN C#C[C@](C)(CC)NC(=O)c1nn2c(nc(-c3ccc(Br)cc3)cc2C(F)(F)F)c1Cl ZINC000001074416 553904231 /nfs/dbraw/zinc/90/42/31/553904231.db2.gz GVVUAKZGFFPBAN-LJQANCHMSA-N 0 0 499.718 5.363 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccc(N(C)C)cc3)CC2=O)N1 ZINC000001074668 553904246 /nfs/dbraw/zinc/90/42/46/553904246.db2.gz JYSFLFCDAHZSKZ-FQRUVTKNSA-N 0 0 479.020 5.719 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1Br ZINC000001077213 553904539 /nfs/dbraw/zinc/90/45/39/553904539.db2.gz LRLFNDUUWCQSOU-MYYSRTQBSA-N 0 0 481.415 6.499 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1OC ZINC000001077303 553904541 /nfs/dbraw/zinc/90/45/41/553904541.db2.gz UGVGOYZECDSZMY-ADXZGYQBSA-N 0 0 484.552 5.802 50 30 JKEARN COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC ZINC000001076865 553904547 /nfs/dbraw/zinc/90/45/47/553904547.db2.gz ZHDPUBMEEQXBKK-XBBWARJSSA-N 0 0 470.569 6.000 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc1OC ZINC000001077365 553904610 /nfs/dbraw/zinc/90/46/10/553904610.db2.gz VMXVVDTVMDGYRM-HMILPKGGSA-N 0 0 474.988 6.727 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1Br ZINC000001077217 553904630 /nfs/dbraw/zinc/90/46/30/553904630.db2.gz LRLFNDUUWCQSOU-OWJWWREXSA-N 0 0 481.415 6.499 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC ZINC000001077528 553904924 /nfs/dbraw/zinc/90/49/24/553904924.db2.gz HHDCFKXDXPHTSW-XGCWNURASA-N 0 0 460.961 6.337 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccccc1I)Nc1ccccc1N2 ZINC000001077685 553904928 /nfs/dbraw/zinc/90/49/28/553904928.db2.gz OWCDHNYCVJYFPN-FATZIPQQSA-N 0 0 498.389 6.332 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)ccc1OC(C)=O ZINC000001077663 553904932 /nfs/dbraw/zinc/90/49/32/553904932.db2.gz DCCJNLBRFIXPMV-ONOMSOESSA-N 0 0 468.553 5.908 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)cc2)cc1OC ZINC000001077369 553904966 /nfs/dbraw/zinc/90/49/66/553904966.db2.gz VMXVVDTVMDGYRM-VKGTZQKMSA-N 0 0 474.988 6.727 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1Br ZINC000001077449 553904978 /nfs/dbraw/zinc/90/49/78/553904978.db2.gz MCRPYSHVTPXKKF-UZTOHYMASA-N 0 0 489.413 6.746 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1 ZINC000001082116 553905615 /nfs/dbraw/zinc/90/56/15/553905615.db2.gz ZYOXTDINWKEANV-WXTAPIANSA-N 0 0 496.003 5.670 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000001082125 553905631 /nfs/dbraw/zinc/90/56/31/553905631.db2.gz UNLLQFCMDQONBZ-FNZWTVRRSA-N 0 0 479.020 5.719 50 30 JKEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1OC ZINC000001080718 553905635 /nfs/dbraw/zinc/90/56/35/553905635.db2.gz CKDOQWZCMDIKHG-XMMPIXPASA-N 0 0 470.485 5.134 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)c2cccc(C(F)(F)F)c2)N2C=Cc3ccccc3[C@H]21 ZINC000001084398 553905917 /nfs/dbraw/zinc/90/59/17/553905917.db2.gz KPDVFQWHTPBHBR-USZFVNFHSA-N 0 0 469.466 6.115 50 30 JKEARN COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1cccc2ccccc21 ZINC000001092919 553906270 /nfs/dbraw/zinc/90/62/70/553906270.db2.gz CGYPQAIRYNVINU-TWKHWXDSSA-N 0 0 452.554 6.015 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc42)N[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000001102333 553908132 /nfs/dbraw/zinc/90/81/32/553908132.db2.gz BFJDXMNAVYJYFK-GHRAFVERSA-N 0 0 491.587 6.933 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(C)C)[C@H]3c3cccc(OC)c3)C2)cc1 ZINC000001102627 553908465 /nfs/dbraw/zinc/90/84/65/553908465.db2.gz SOPSKBAREVMQFC-RCRUUEGKSA-N 0 0 496.607 6.260 50 30 JKEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000001112422 553909463 /nfs/dbraw/zinc/90/94/63/553909463.db2.gz IIVPOAZPTIXVBX-UHFFFAOYSA-N 0 0 463.390 5.101 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001117949 553910787 /nfs/dbraw/zinc/91/07/87/553910787.db2.gz QSDPOSGKYXWBTE-AREMUKBSSA-N 0 0 483.495 5.776 50 30 JKEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1 ZINC000001118096 553910827 /nfs/dbraw/zinc/91/08/27/553910827.db2.gz DYFXHEKXFTZUJN-LJQANCHMSA-N 0 0 472.722 5.474 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCCc1ccccc1 ZINC000001119392 553911242 /nfs/dbraw/zinc/91/12/42/553911242.db2.gz OXZYTTKEPQOZRZ-UHFFFAOYSA-N 0 0 499.651 6.290 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(O)c2)cc1OC ZINC000001122904 553912565 /nfs/dbraw/zinc/91/25/65/553912565.db2.gz PVMFXSODUXWBND-XBBWARJSSA-N 0 0 486.568 5.788 50 30 JKEARN CN(C)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1Br ZINC000001123976 553912799 /nfs/dbraw/zinc/91/27/99/553912799.db2.gz OJBSQWSIQWUIOY-UHFFFAOYSA-N 0 0 490.438 6.001 50 30 JKEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000001125154 553913269 /nfs/dbraw/zinc/91/32/69/553913269.db2.gz TWXPJQLLDPOTMO-UHFFFAOYSA-N 0 0 458.381 5.089 50 30 JKEARN CCOc1c(OC)cc(Cl)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000001126774 553913290 /nfs/dbraw/zinc/91/32/90/553913290.db2.gz SAGDTEXMBZADCX-QHCPKHFHSA-N 0 0 479.001 5.560 50 30 JKEARN CCOc1c(OC)cc(Cl)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000001126777 553913322 /nfs/dbraw/zinc/91/33/22/553913322.db2.gz SAGDTEXMBZADCX-HSZRJFAPSA-N 0 0 479.001 5.560 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1Br ZINC000001130102 553913974 /nfs/dbraw/zinc/91/39/74/553913974.db2.gz KPJMPLGLSBRROJ-HJPURHCSSA-N 0 0 484.365 5.513 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000001129766 553914001 /nfs/dbraw/zinc/91/40/01/553914001.db2.gz AFUQXZGRBUYNCK-DWACAAAGSA-N 0 0 483.564 5.783 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000001129939 553914030 /nfs/dbraw/zinc/91/40/30/553914030.db2.gz AUOOXSVONNLMAC-QYBDOPJKSA-N 0 0 475.541 5.246 50 30 JKEARN O=C1CCCC2=C1C(c1cccc(OCc3ccc(Cl)c(Cl)c3)c1)C1=C(CCCC1=O)N2 ZINC000001130491 553914464 /nfs/dbraw/zinc/91/44/64/553914464.db2.gz XYHAQECPIRHXOO-UHFFFAOYSA-N 0 0 468.380 6.273 50 30 JKEARN C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001136983 553915201 /nfs/dbraw/zinc/91/52/01/553915201.db2.gz WSBKSBFGOKACPH-UHFFFAOYSA-N 0 0 485.569 5.037 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001140968 553915567 /nfs/dbraw/zinc/91/55/67/553915567.db2.gz WTCKMRGBIJJNQE-ZBLYBZFDSA-N 0 0 485.605 5.862 50 30 JKEARN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000001155537 553918766 /nfs/dbraw/zinc/91/87/66/553918766.db2.gz IFBFDGUAGAVGLC-RCCKNPSSSA-N 0 0 462.571 5.046 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)cc1 ZINC000001155734 553918938 /nfs/dbraw/zinc/91/89/38/553918938.db2.gz GWNXJWUWKPZVMT-UZTOHYMASA-N 0 0 473.569 5.248 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1 ZINC000001156206 553919038 /nfs/dbraw/zinc/91/90/38/553919038.db2.gz MXGHLBYJKISTFE-QUGAMOGWSA-N 0 0 463.599 5.604 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1Cl ZINC000001157959 553919334 /nfs/dbraw/zinc/91/93/34/553919334.db2.gz DWVKOSLMLUZPRI-UHFFFAOYSA-N 0 0 498.406 6.282 50 30 JKEARN CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccccc3Cl)cc2)C2=C1CCCC2=O ZINC000001157968 553919346 /nfs/dbraw/zinc/91/93/46/553919346.db2.gz PFVQMHXVWIPSSL-UHFFFAOYSA-N 0 0 461.989 6.352 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1cccc(F)c1 ZINC000001158520 553919432 /nfs/dbraw/zinc/91/94/32/553919432.db2.gz RIMBBSDIKZFTNP-UHFFFAOYSA-N 0 0 495.978 6.158 50 30 JKEARN CN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C2=C1CCCC2=O ZINC000001158005 553919486 /nfs/dbraw/zinc/91/94/86/553919486.db2.gz HQSZXYFMESBZBP-UHFFFAOYSA-N 0 0 492.959 5.870 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000001164791 553920016 /nfs/dbraw/zinc/92/00/16/553920016.db2.gz HABVMCYCDCPLEX-JOCHJYFZSA-N 0 0 493.357 5.334 50 30 JKEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001166651 553920369 /nfs/dbraw/zinc/92/03/69/553920369.db2.gz DWEDKOCBFDVNQG-UHFFFAOYSA-N 0 0 463.873 5.689 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000001167972 553921533 /nfs/dbraw/zinc/92/15/33/553921533.db2.gz LWABYEOIBWDVTF-GCTXXEFPSA-N 0 0 470.481 5.176 50 30 JKEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c1OC ZINC000001168452 553921941 /nfs/dbraw/zinc/92/19/41/553921941.db2.gz WGHVQTBSOJWSKZ-DXPJPUQTSA-N 0 0 460.961 6.337 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000001175078 553925526 /nfs/dbraw/zinc/92/55/26/553925526.db2.gz BSOHFERRGDVHMA-OAQYLSRUSA-N 0 0 478.873 6.105 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001175133 553925733 /nfs/dbraw/zinc/92/57/33/553925733.db2.gz NIFQHYDHJXGSSX-QHCPKHFHSA-N 0 0 450.579 5.790 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 ZINC000001178514 553927335 /nfs/dbraw/zinc/92/73/35/553927335.db2.gz NICJPZUCWMFSBG-OAQYLSRUSA-N 0 0 495.328 6.619 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 ZINC000001178515 553927369 /nfs/dbraw/zinc/92/73/69/553927369.db2.gz NICJPZUCWMFSBG-NRFANRHFSA-N 0 0 495.328 6.619 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001180232 553928483 /nfs/dbraw/zinc/92/84/83/553928483.db2.gz CICSFAUXEYSWAZ-JOCHJYFZSA-N 0 0 478.017 6.192 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC ZINC000001184410 553930273 /nfs/dbraw/zinc/93/02/73/553930273.db2.gz JXQRGCYAEWNCLJ-HFJWLAOPSA-N 0 0 493.625 5.613 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000001187264 553930648 /nfs/dbraw/zinc/93/06/48/553930648.db2.gz GZODWGLEENPGPY-MUUNZHRXSA-N 0 0 487.596 5.728 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC ZINC000001201940 553931886 /nfs/dbraw/zinc/93/18/86/553931886.db2.gz ZPVBCBQFHTUBQH-CLOONOSVSA-N 0 0 461.558 5.017 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2cccc(F)c2)cc1 ZINC000001201733 553931930 /nfs/dbraw/zinc/93/19/30/553931930.db2.gz AZQRADFHUDGCHG-MUAVYFROSA-N 0 0 497.566 5.939 50 30 JKEARN COc1cc(Br)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000001202611 553932270 /nfs/dbraw/zinc/93/22/70/553932270.db2.gz XYMDIKFEGSYULK-JOCHJYFZSA-N 0 0 457.368 5.688 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(F)cc2)cc1 ZINC000001204015 553932782 /nfs/dbraw/zinc/93/27/82/553932782.db2.gz VGOHTPLBNNMKHL-MUAVYFROSA-N 0 0 497.566 5.939 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)c1 ZINC000001208937 553932975 /nfs/dbraw/zinc/93/29/75/553932975.db2.gz KRVFJFOKMRYXDO-NRFANRHFSA-N 0 0 464.315 5.241 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(C)cc3c2=O)cc1 ZINC000001214477 553933364 /nfs/dbraw/zinc/93/33/64/553933364.db2.gz DAGIFLQVGWBHKM-SONOPUAISA-N 0 0 478.548 6.090 50 30 biogenic JKEARN CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 ZINC000001214417 553933376 /nfs/dbraw/zinc/93/33/76/553933376.db2.gz RZHOZPSUSUTPRT-ADXZGYQBSA-N 0 0 470.569 6.082 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000001214287 553933393 /nfs/dbraw/zinc/93/33/93/553933393.db2.gz GNKDWJAHLZCIRU-MYUZEXMDSA-N 0 0 494.513 6.702 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@H](c1cccnc1)N2 ZINC000001215496 553933399 /nfs/dbraw/zinc/93/33/99/553933399.db2.gz ROYPHJDDHJOVRQ-NGQVCNFZSA-N 0 0 471.560 6.292 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@@H](c1cccnc1)N2 ZINC000001215483 553933402 /nfs/dbraw/zinc/93/34/02/553933402.db2.gz ROYPHJDDHJOVRQ-QABMSTFYSA-N 0 0 471.560 6.292 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000001221200 553934151 /nfs/dbraw/zinc/93/41/51/553934151.db2.gz ICWUUNLDVIRZSW-HSZRJFAPSA-N 0 0 466.921 5.002 50 30 JKEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001221289 553934300 /nfs/dbraw/zinc/93/43/00/553934300.db2.gz TTZUDXORABLPAE-OAQYLSRUSA-N 0 0 473.598 5.684 50 30 JKEARN COc1ccc(Br)cc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2 ZINC000001220247 553934315 /nfs/dbraw/zinc/93/43/15/553934315.db2.gz ZYRDETDOVXNWJI-JOCHJYFZSA-N 0 0 474.395 5.302 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000001250551 553937483 /nfs/dbraw/zinc/93/74/83/553937483.db2.gz SVLJDVLFGSUWDI-MNNSJKJDSA-N 0 0 451.570 5.673 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2CCc1ccccc1)C[C@@H](C(C)C)OC3 ZINC000001240643 553937511 /nfs/dbraw/zinc/93/75/11/553937511.db2.gz IQFSYAFSOAJKNN-IBGZPJMESA-N 0 0 480.659 5.114 50 30 JKEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1OC(F)F ZINC000001265004 553938507 /nfs/dbraw/zinc/93/85/07/553938507.db2.gz DPVDGVKRJIHQFT-XFMXRJAISA-N 0 0 467.497 5.453 50 30 JKEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1OC(F)F ZINC000001265006 553938521 /nfs/dbraw/zinc/93/85/21/553938521.db2.gz DPVDGVKRJIHQFT-VUFATCQFSA-N 0 0 467.497 5.453 50 30 JKEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2Oc2ccc3ccccc3c2)cc1 ZINC000001269886 553938965 /nfs/dbraw/zinc/93/89/65/553938965.db2.gz FUWZPESOCYLDDT-VWLOTQADSA-N 0 0 465.534 5.922 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3Cl)nn21 ZINC000001283395 553940137 /nfs/dbraw/zinc/94/01/37/553940137.db2.gz WQYIAKDLYJXUSP-JOCHJYFZSA-N 0 0 466.994 5.645 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@@H]2c2cccs2)C1 ZINC000001283606 553940141 /nfs/dbraw/zinc/94/01/41/553940141.db2.gz HEVHLIODMACYFP-LJQANCHMSA-N 0 0 457.024 5.943 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000001283857 553940149 /nfs/dbraw/zinc/94/01/49/553940149.db2.gz BZWCFEJBODSXGJ-NRFANRHFSA-N 0 0 495.992 5.790 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000001283759 553940172 /nfs/dbraw/zinc/94/01/72/553940172.db2.gz GSWXONJUFBBRCR-HXUWFJFHSA-N 0 0 467.938 5.154 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)cc1OC ZINC000001282869 553940177 /nfs/dbraw/zinc/94/01/77/553940177.db2.gz VZVCNHYVMGHPHD-QFIPXVFZSA-N 0 0 482.993 5.263 50 30 JKEARN CC(C)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000001295269 553940669 /nfs/dbraw/zinc/94/06/69/553940669.db2.gz JUKBKVUANDXKQS-QHCPKHFHSA-N 0 0 472.507 6.179 50 30 JKEARN CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000001408514 553966304 /nfs/dbraw/zinc/96/63/04/553966304.db2.gz QUKFKDJXLCEHRD-UHFFFAOYSA-N 0 0 472.423 5.821 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000001409690 553966553 /nfs/dbraw/zinc/96/65/53/553966553.db2.gz HVPOIIKPYHIFOH-NJHZRGNWSA-N 0 0 470.572 6.901 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000001409687 553966658 /nfs/dbraw/zinc/96/66/58/553966658.db2.gz HVPOIIKPYHIFOH-VVFBEHOQSA-N 0 0 470.572 6.901 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccc(C)cc3N2C(=O)C(C)C)cc1 ZINC000001409177 553966662 /nfs/dbraw/zinc/96/66/62/553966662.db2.gz WSGRMZHZXFIYGB-JHOBJCJYSA-N 0 0 480.608 6.560 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(F)c2)cc1 ZINC000001411036 553966954 /nfs/dbraw/zinc/96/69/54/553966954.db2.gz HUCBYHRHFBNAMN-AREMUKBSSA-N 0 0 484.527 5.527 50 30 JKEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000001413276 553967112 /nfs/dbraw/zinc/96/71/12/553967112.db2.gz WHYPGEHGSDBPLQ-AREMUKBSSA-N 0 0 471.553 5.142 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001413497 553967912 /nfs/dbraw/zinc/96/79/12/553967912.db2.gz LMWMXZCWFSYBNL-RUZDIDTESA-N 0 0 470.500 5.137 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C)cc2)cc1 ZINC000001414685 553968357 /nfs/dbraw/zinc/96/83/57/553968357.db2.gz LJDTWMZGGBHCEZ-SANMLTNESA-N 0 0 450.538 5.606 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000001414711 553968571 /nfs/dbraw/zinc/96/85/71/553968571.db2.gz VYRXPCYFGROXPJ-MHZLTWQESA-N 0 0 496.563 5.315 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414703 553968579 /nfs/dbraw/zinc/96/85/79/553968579.db2.gz PNLNPSVFARJLOP-MHZLTWQESA-N 0 0 464.565 5.860 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1 ZINC000001414710 553968659 /nfs/dbraw/zinc/96/86/59/553968659.db2.gz GPEDLHSGRFLYSG-HHHXNRCGSA-N 0 0 496.563 5.315 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000001414766 553969033 /nfs/dbraw/zinc/96/90/33/553969033.db2.gz TWMGSAFPOQWAID-XMMPIXPASA-N 0 0 456.929 5.642 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414756 553969082 /nfs/dbraw/zinc/96/90/82/553969082.db2.gz HDPHWQGNQROUAF-AREMUKBSSA-N 0 0 484.527 5.527 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414755 553969092 /nfs/dbraw/zinc/96/90/92/553969092.db2.gz HDPHWQGNQROUAF-SANMLTNESA-N 0 0 484.527 5.527 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000001414765 553969150 /nfs/dbraw/zinc/96/91/50/553969150.db2.gz TWMGSAFPOQWAID-DEOSSOPVSA-N 0 0 456.929 5.642 50 30 JKEARN CSc1nnc(N2C(=O)C[C@@H](c3cccc(Cl)c3Cl)C3=C2CC(C)(C)CC3=O)s1 ZINC000001422418 553969323 /nfs/dbraw/zinc/96/93/23/553969323.db2.gz VGPKAJOKVWHUQL-NSHDSACASA-N 0 0 468.431 5.731 50 30 JKEARN CC(C)Sc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CCCC3=O)s1 ZINC000001422409 553969363 /nfs/dbraw/zinc/96/93/63/553969363.db2.gz IUJANJMAGSHUGO-CYBMUJFWSA-N 0 0 468.431 5.873 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1cc(Cl)ccc1C ZINC000001416218 553969405 /nfs/dbraw/zinc/96/94/05/553969405.db2.gz RBTDDOITCUZGDC-JEOADQEBSA-N 0 0 462.402 5.757 50 30 JKEARN CC(C)Sc1nnc(N2C(=O)C[C@H](c3ccc(Cl)cc3Cl)C3=C2CC(C)(C)CC3=O)s1 ZINC000001421934 553969439 /nfs/dbraw/zinc/96/94/39/553969439.db2.gz PLLNJPATVFAXOZ-CQSZACIVSA-N 0 0 496.485 6.509 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3ccccc3Cl)C3=C1CCCC3=O)CCCCCC2 ZINC000001429596 553970247 /nfs/dbraw/zinc/97/02/47/553970247.db2.gz BNJWKQSFRNVKFI-GOSISDBHSA-N 0 0 465.018 6.460 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@H]2c1ccc2c(c1)OCO2 ZINC000001429676 553970460 /nfs/dbraw/zinc/97/04/60/553970460.db2.gz KPFYAPINULIZCS-KRWDZBQOSA-N 0 0 474.582 5.391 50 30 JKEARN COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1 ZINC000001429681 553970485 /nfs/dbraw/zinc/97/04/85/553970485.db2.gz DYBWGHMGWISPAM-HXUWFJFHSA-N 0 0 460.599 5.815 50 30 JKEARN CSc1ccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001429671 553970492 /nfs/dbraw/zinc/97/04/92/553970492.db2.gz KCSGYQOMAGEOLS-LJQANCHMSA-N 0 0 476.667 6.384 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](c3ccccc3C(F)(F)F)C3=C1CCCC3=O)CCCC2 ZINC000001430885 553970873 /nfs/dbraw/zinc/97/08/73/553970873.db2.gz SNQMCTVPZWEWQZ-INIZCTEOSA-N 0 0 470.516 6.045 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)C[C@H](c3ccc4c(c3)OCO4)C3=C1CCCC3=O)CCCCC2 ZINC000001430162 553970897 /nfs/dbraw/zinc/97/08/97/553970897.db2.gz KQDMNXRBFHLMLU-QGZVFWFLSA-N 0 0 460.555 5.145 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)cc1OCC ZINC000001431402 553971067 /nfs/dbraw/zinc/97/10/67/553971067.db2.gz YKLYWBNHWWKNNJ-AREMUKBSSA-N 0 0 453.542 6.006 50 30 JKEARN COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1OC ZINC000001432041 553971147 /nfs/dbraw/zinc/97/11/47/553971147.db2.gz HZOUCZJSZDSIKP-KRWDZBQOSA-N 0 0 492.597 5.052 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)cc(OC)c1OC ZINC000001434783 553971487 /nfs/dbraw/zinc/97/14/87/553971487.db2.gz COGPFKUTHOWVOQ-YVORESIASA-N 0 0 492.522 5.970 50 30 JKEARN COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccc(OC)c2)C3)cc1 ZINC000001434798 553971750 /nfs/dbraw/zinc/97/17/50/553971750.db2.gz SWIBZQLXQNJJBO-CCLHPLFOSA-N 0 0 454.526 5.461 50 30 JKEARN COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000001437501 553972103 /nfs/dbraw/zinc/97/21/03/553972103.db2.gz VOAGNIKZDUYOID-XDBZFTIUSA-N 0 0 486.568 5.701 50 30 JKEARN CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000001438196 553972107 /nfs/dbraw/zinc/97/21/07/553972107.db2.gz IFKLHJQZIMEQNV-ACSYHNTCSA-N 0 0 470.569 6.082 50 30 JKEARN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000001438195 553972112 /nfs/dbraw/zinc/97/21/12/553972112.db2.gz IFKLHJQZIMEQNV-OLILMLBXSA-N 0 0 470.569 6.082 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000001438889 553972336 /nfs/dbraw/zinc/97/23/36/553972336.db2.gz ZHWGMJDUQZGFAC-OAQYLSRUSA-N 0 0 457.368 5.775 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001439754 553972347 /nfs/dbraw/zinc/97/23/47/553972347.db2.gz KMOCPHLVDWMVCR-DCFHFQCYSA-N 0 0 487.596 6.035 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000001440052 553972397 /nfs/dbraw/zinc/97/23/97/553972397.db2.gz PNNPWRDWIKFQGU-XDBZFTIUSA-N 0 0 486.568 5.701 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000001438888 553972441 /nfs/dbraw/zinc/97/24/41/553972441.db2.gz ZHWGMJDUQZGFAC-NRFANRHFSA-N 0 0 457.368 5.775 50 30 JKEARN CCOc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000001440487 553972696 /nfs/dbraw/zinc/97/26/96/553972696.db2.gz OLSKYMULWOHUED-PRAQEBQASA-N 0 0 462.549 6.406 50 30 JKEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000001440987 553972741 /nfs/dbraw/zinc/97/27/41/553972741.db2.gz XMCPCMQLEFSJHV-LQUAGZSJSA-N 0 0 483.590 5.446 50 30 JKEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000001440985 553972779 /nfs/dbraw/zinc/97/27/79/553972779.db2.gz AQTYYHFVRDYOQU-AQTDBHCXSA-N 0 0 483.590 5.446 50 30 JKEARN COc1ccc([C@@H]2c3c(ccc4ccccc43)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC ZINC000001445926 553972940 /nfs/dbraw/zinc/97/29/40/553972940.db2.gz BHCDBEFQUGWPLB-UZTOHYMASA-N 0 0 451.522 6.408 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3c(ccc4ccccc43)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000001445921 553973009 /nfs/dbraw/zinc/97/30/09/553973009.db2.gz BFVDFZIKBBKTIB-ZTOMLWHTSA-N 0 0 462.593 7.237 50 30 JKEARN COc1ccc([C@H]2c3c(ccc4ccccc43)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC ZINC000001445925 553973021 /nfs/dbraw/zinc/97/30/21/553973021.db2.gz BHCDBEFQUGWPLB-PPHZAIPVSA-N 0 0 451.522 6.408 50 30 JKEARN COc1cccc(/C=N/c2ccc3nc(SCC(=O)NC4CCCCC4)sc3c2)c1O ZINC000001445583 553973043 /nfs/dbraw/zinc/97/30/43/553973043.db2.gz MSQSCQQTHZAWBH-ZMOGYAJESA-N 0 0 455.605 5.302 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000001446553 553973342 /nfs/dbraw/zinc/97/33/42/553973342.db2.gz YDXWOVCWXVIYAT-XMMPIXPASA-N 0 0 456.542 5.166 50 30 JKEARN COc1ccc([C@H]2c3c(ccc4ccccc43)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1OC ZINC000001445927 553973371 /nfs/dbraw/zinc/97/33/71/553973371.db2.gz BHCDBEFQUGWPLB-WINIVTDRSA-N 0 0 451.522 6.408 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1nnc(SCc2ccccc2Cl)s1 ZINC000001445961 553973402 /nfs/dbraw/zinc/97/34/02/553973402.db2.gz OHTYWRPRVONGKR-AWEZNQCLSA-N 0 0 488.059 6.073 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000001450620 553973679 /nfs/dbraw/zinc/97/36/79/553973679.db2.gz YGDFLKVWEZJSJD-QHCPKHFHSA-N 0 0 470.550 5.650 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(O)c2)c1 ZINC000001451487 553974131 /nfs/dbraw/zinc/97/41/31/553974131.db2.gz RHIRYAHYPODFQI-JOCHJYFZSA-N 0 0 472.522 5.102 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccn2)cc1 ZINC000001451927 553974164 /nfs/dbraw/zinc/97/41/64/553974164.db2.gz NOCVSCKGJPSFDS-HSZRJFAPSA-N 0 0 485.565 5.490 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(Cl)c2Cl)cc1 ZINC000001453848 553974182 /nfs/dbraw/zinc/97/41/82/553974182.db2.gz ZKNFGFJWVGSDDY-QFIPXVFZSA-N 0 0 472.368 5.713 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001456172 553974483 /nfs/dbraw/zinc/97/44/83/553974483.db2.gz QQBXBWOSIILNOU-FIPFOOKPSA-N 0 0 465.549 5.497 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000001457591 553974728 /nfs/dbraw/zinc/97/47/28/553974728.db2.gz GWHOYQQGZOQEKU-ADXZGYQBSA-N 0 0 499.611 5.758 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)c1 ZINC000001457423 553974739 /nfs/dbraw/zinc/97/47/39/553974739.db2.gz JFWNEBGRFMEARB-AFMDSPMNSA-N 0 0 492.497 6.158 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000001458982 553975008 /nfs/dbraw/zinc/97/50/08/553975008.db2.gz OKYRPVOIYOZDOI-RCRUUEGKSA-N 0 0 490.559 6.503 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3ccccc3N2C(=O)CC(C)C)c1 ZINC000001459005 553975019 /nfs/dbraw/zinc/97/50/19/553975019.db2.gz GHHAOZBZPUPKGM-GPNASLBKSA-N 0 0 494.635 6.950 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000001458955 553975050 /nfs/dbraw/zinc/97/50/50/553975050.db2.gz MWVKYYDEVPGDTF-WHLCRQNOSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000001458983 553975104 /nfs/dbraw/zinc/97/51/04/553975104.db2.gz OKYRPVOIYOZDOI-YKGWIAGDSA-N 0 0 490.559 6.503 50 30 JKEARN COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)cc1 ZINC000001459843 553975110 /nfs/dbraw/zinc/97/51/10/553975110.db2.gz VLWNINMFDBJAFO-RBTNQOKQSA-N 0 0 467.569 5.519 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000001458980 553975122 /nfs/dbraw/zinc/97/51/22/553975122.db2.gz OKYRPVOIYOZDOI-CHJDUVSTSA-N 0 0 490.559 6.503 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000001460876 553975289 /nfs/dbraw/zinc/97/52/89/553975289.db2.gz QTXSMCZLZQMZSZ-XFEVJDRUSA-N 0 0 486.008 5.219 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000001465482 553976223 /nfs/dbraw/zinc/97/62/23/553976223.db2.gz QBJBBTVTLVVETH-UHFFFAOYSA-N 0 0 475.954 5.427 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(Cl)c(O)c(OC)c2)cc1 ZINC000001467875 553976472 /nfs/dbraw/zinc/97/64/72/553976472.db2.gz TYVWSHUAUOYNKL-QMTYFTJSSA-N 0 0 476.960 6.042 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000001467603 553976537 /nfs/dbraw/zinc/97/65/37/553976537.db2.gz WQCIIKUVQCPCMT-HSZRJFAPSA-N 0 0 462.933 5.221 50 30 JKEARN COc1ccc(-c2nc3cc(C)ccc3o2)cc1/N=C/c1cc(Br)cc(OC)c1O ZINC000001500383 553977343 /nfs/dbraw/zinc/97/73/43/553977343.db2.gz AWQPVTOHRDMLGZ-BRJLIKDPSA-N 0 0 467.319 6.039 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCCC(=O)Nc1cccc(C(F)(F)F)c1)sc1c2CCCC1 ZINC000001514900 553977555 /nfs/dbraw/zinc/97/75/55/553977555.db2.gz XCIPQNNYHWXMCU-UHFFFAOYSA-N 0 0 493.576 5.663 50 30 JKEARN N#Cc1c(NC(=O)COc2ccc(-c3ccccc3)cc2Br)sc2c1CCCC2 ZINC000001769360 553986524 /nfs/dbraw/zinc/98/65/24/553986524.db2.gz HLBKPIRAQZZYTO-UHFFFAOYSA-N 0 0 467.388 5.946 50 30 JKEARN CCOc1cc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)c(C)c3)c3nc4ccccc4nc32)ccc1O ZINC000001772902 553987183 /nfs/dbraw/zinc/98/71/83/553987183.db2.gz WYIDPAZUPJIACR-FJEPWZHXSA-N 0 0 494.555 5.022 50 30 JKEARN O=C(Oc1cccc([C@H]2Sc3ccccc3N=C3c4ccccc4C(=O)C32)c1)c1ccccc1F ZINC000001792692 553990906 /nfs/dbraw/zinc/99/09/06/553990906.db2.gz HPESVKVASAEPEE-MUUNZHRXSA-N 0 0 479.532 6.911 50 30 JKEARN O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000001800978 553991524 /nfs/dbraw/zinc/99/15/24/553991524.db2.gz AVHFARHIJVXTTD-CQSZACIVSA-N 0 0 498.445 6.011 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 ZINC000001803282 553991597 /nfs/dbraw/zinc/99/15/97/553991597.db2.gz ZCGIEAXZVFOUFR-NRFANRHFSA-N 0 0 486.703 6.616 50 30 JKEARN O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000001800980 553991627 /nfs/dbraw/zinc/99/16/27/553991627.db2.gz AVHFARHIJVXTTD-AWEZNQCLSA-N 0 0 498.445 6.011 50 30 JKEARN CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3ccccc3Br)=C1NC2=O ZINC000001797755 553991675 /nfs/dbraw/zinc/99/16/75/553991675.db2.gz FGKCCHSEOUCNPO-UHFFFAOYSA-N 0 0 465.372 5.388 50 30 JKEARN CCc1ccc(N2C(=O)C(Nc3ccc(C)cc3C)=C(Sc3nc(C)cc(C)c3C#N)C2=O)cc1 ZINC000001806645 553991787 /nfs/dbraw/zinc/99/17/87/553991787.db2.gz JJZUAZGTIMTREN-UHFFFAOYSA-N 0 0 482.609 5.739 50 30 JKEARN CCOc1ccc(C2=C(/C=C/C(=O)c3ccccc3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000001806853 553991798 /nfs/dbraw/zinc/99/17/98/553991798.db2.gz TYFHMHDCIJRSQY-VDAXTLSASA-N 0 0 458.557 7.460 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000001807573 553992003 /nfs/dbraw/zinc/99/20/03/553992003.db2.gz QZXITVYTKCLTBP-UHFFFAOYSA-N 0 0 499.680 6.284 50 30 JKEARN CCOC(=O)c1c(C)c(C)sc1/N=C/c1c2c(cc(C(C)(C)C)c1O)oc1c2CCCC1 ZINC000001819528 553992950 /nfs/dbraw/zinc/99/29/50/553992950.db2.gz YWBTUCOTPKPXIQ-UVHMKAGCSA-N 0 0 453.604 6.920 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(F)c([N+](=O)[O-])c2)c1=O ZINC000001826189 553992971 /nfs/dbraw/zinc/99/29/71/553992971.db2.gz LNMFPUVZUDZSBN-UHFFFAOYSA-N 0 0 474.496 5.301 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccc1I)Nc1ccc3ccccc3c12 ZINC000001825966 553992985 /nfs/dbraw/zinc/99/29/85/553992985.db2.gz FLHKOYGMKMZWIS-DEOSSOPVSA-N 0 0 479.361 6.754 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1sc2ccccc2c1Cl ZINC000001825173 553993016 /nfs/dbraw/zinc/99/30/16/553993016.db2.gz WCBUMMJMHKWBQF-UHFFFAOYSA-N 0 0 460.411 6.628 50 30 JKEARN CCCCCCCSc1nnc2c3c4c(sc3nc(SC)n12)CO[C@H](C(C)C)C4 ZINC000001830087 553993255 /nfs/dbraw/zinc/99/32/55/553993255.db2.gz UIUUJINELMTZHY-HNNXBMFYSA-N 0 0 450.699 6.221 50 30 JKEARN C=CCN(C(=O)N1c2ccccc2Sc2ccccc21)c1nnc(-c2ccc(Cl)cc2)s1 ZINC000001833680 553993312 /nfs/dbraw/zinc/99/33/12/553993312.db2.gz JOTRAAUZRIQSEM-UHFFFAOYSA-N 0 0 477.014 7.274 50 30 JKEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(Cl)cc1Cl ZINC000001839530 553994117 /nfs/dbraw/zinc/99/41/17/553994117.db2.gz BXWDRZVQEDMCTP-YBFXNURJSA-N 0 0 454.309 5.926 50 30 JKEARN Clc1cccc(Cl)c1Cn1cc(C=NN=c2[nH]c3ccccc3s2)c2ccccc21 ZINC000001853387 553996316 /nfs/dbraw/zinc/99/63/16/553996316.db2.gz ASDWCVVWXRPSIV-RPPGKUMJSA-N 0 0 451.382 7.052 50 30 JKEARN COc1ccc(/C=N/c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)c2c(OC)cccc12 ZINC000001878602 554000125 /nfs/dbraw/zinc/00/01/25/554000125.db2.gz MEWMBAYHOUHNGU-BIZUNTBRSA-N 0 0 477.608 7.303 50 30 JKEARN CCOc1cc(Br)c(Br)c(/C=N/c2ccc(Cl)c(Cl)c2)c1O ZINC000001882883 554000366 /nfs/dbraw/zinc/00/03/66/554000366.db2.gz VYHAIRZEYCQSET-IFRROFPPSA-N 0 0 467.972 6.373 50 30 JKEARN O=C(Oc1cccc(Br)c1)c1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000001883324 554000383 /nfs/dbraw/zinc/00/03/83/554000383.db2.gz LBFZUAVXNZNIJD-MTDXEUNCSA-N 0 0 471.354 7.163 50 30 JKEARN CCOc1cc(Br)c(Br)c(/C=N/c2cc([C@H](C)CC)ccc2O)c1O ZINC000001885648 554000682 /nfs/dbraw/zinc/00/06/82/554000682.db2.gz VJBXHEYTYAONGP-WMJRALALSA-N 0 0 471.189 6.286 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccc(C)c(C)c3)c2c1=O ZINC000001896088 554001383 /nfs/dbraw/zinc/00/13/83/554001383.db2.gz RFBRPSZAPMAOBK-UHFFFAOYSA-N 0 0 479.602 5.798 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2sc3c(c2c1=O)CCCC3 ZINC000001896104 554001411 /nfs/dbraw/zinc/00/14/11/554001411.db2.gz VBEBMYBDXJQPTB-UHFFFAOYSA-N 0 0 489.666 5.905 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3c(F)cccc3Cl)n2)cc1 ZINC000001914957 554003340 /nfs/dbraw/zinc/00/33/40/554003340.db2.gz OODJQNXQYUNGFN-UHFFFAOYSA-N 0 0 460.961 7.381 50 30 JKEARN Oc1ccc(Br)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 ZINC000001922789 554004892 /nfs/dbraw/zinc/00/48/92/554004892.db2.gz RHODNCSFDHJUNA-YSURURNPSA-N 0 0 462.130 7.020 50 30 JKEARN Brc1cccc(/C=C/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 ZINC000001922355 554004938 /nfs/dbraw/zinc/00/49/38/554004938.db2.gz JTQMYERLAXGYRH-PFITVWDTSA-N 0 0 482.175 7.436 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCc1ccc(Cl)c(Cl)c1 ZINC000001927118 554005312 /nfs/dbraw/zinc/00/53/12/554005312.db2.gz HZHDHMQXIUCFGK-UHFFFAOYSA-N 0 0 459.423 6.910 50 30 JKEARN CC[C@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)c1 ZINC000001948848 554006088 /nfs/dbraw/zinc/00/60/88/554006088.db2.gz HONXXMAYQBXCTB-FYDYWCEBSA-N 0 0 472.810 7.369 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1O ZINC000001946568 554006094 /nfs/dbraw/zinc/00/60/94/554006094.db2.gz OUZHKTZQPILRGG-BRJLIKDPSA-N 0 0 471.738 6.299 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C/c3cccc4ccccc34)C(=O)O2)cc1 ZINC000001949623 554006609 /nfs/dbraw/zinc/00/66/09/554006609.db2.gz PAKGMWRNOKDOTL-XAYXJRQQSA-N 0 0 455.598 7.704 50 30 JKEARN N#Cc1c(/N=C/c2cn(Cc3ccccc3)c3ccccc23)oc(-c2ccccc2)c1-c1ccccc1 ZINC000001950160 554006643 /nfs/dbraw/zinc/00/66/43/554006643.db2.gz OAUNBMWLOCVZNH-XICOUIIWSA-N 0 0 477.567 8.239 50 30 JKEARN C=CCN1N=C(NC(=O)c2ccc(Br)cc2)SC(C)=C1c1ccc(Cl)cc1 ZINC000001994206 554008497 /nfs/dbraw/zinc/00/84/97/554008497.db2.gz MVCRMEXWOBYMOE-UHFFFAOYSA-N 0 0 462.800 5.727 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1 ZINC000002023320 554008842 /nfs/dbraw/zinc/00/88/42/554008842.db2.gz VNYXHFCCIQZFPB-UHFFFAOYSA-N 0 0 456.542 6.965 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br ZINC000002028979 554009382 /nfs/dbraw/zinc/00/93/82/554009382.db2.gz BUMHRTRIVIAUKX-OAQYLSRUSA-N 0 0 460.412 5.787 50 30 JKEARN CCCCCCCCCCCCN1c2ccccc2C(C)(C)[C@@]12C=Cc1cc([N+](=O)[O-])ccc1O2 ZINC000002048960 554009815 /nfs/dbraw/zinc/00/98/15/554009815.db2.gz SKSURAFWXHVIOB-PMERELPUSA-N 0 0 476.661 8.415 50 30 JKEARN Cc1ccccc1[C@@H]1C=C(c2ccccc2)OC(c2ccccc2)C1=CN=Nc1nc2ccccc2s1 ZINC000002054380 554012788 /nfs/dbraw/zinc/01/27/88/554012788.db2.gz XUWVUXKMOOZRAL-DYDGXOQUSA-N 0 0 499.639 8.269 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1 ZINC000002058487 554015307 /nfs/dbraw/zinc/01/53/07/554015307.db2.gz VTVCERREGIGHLR-UHFFFAOYSA-N 0 0 470.613 7.991 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc3ccccc32)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002057972 554015375 /nfs/dbraw/zinc/01/53/75/554015375.db2.gz ZCLMLLJGGQCWRU-QXNWPYRLSA-N 0 0 491.631 7.077 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000002059181 554016058 /nfs/dbraw/zinc/01/60/58/554016058.db2.gz IZIDYDIQSXVJIV-SBUREZEXSA-N 0 0 470.396 6.307 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1Cl)C2=O ZINC000002062746 554018349 /nfs/dbraw/zinc/01/83/49/554018349.db2.gz VAGSWDWGDAMSFC-UHFFFAOYSA-N 0 0 476.400 7.092 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc31)C2=O ZINC000002062812 554018355 /nfs/dbraw/zinc/01/83/55/554018355.db2.gz GXCLWUWAAUPQFG-UHFFFAOYSA-N 0 0 457.570 6.938 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000002063676 554018970 /nfs/dbraw/zinc/01/89/70/554018970.db2.gz YZXIUMSZNILEHS-MHZLTWQESA-N 0 0 473.613 6.213 50 30 JKEARN O=S1(=O)c2cc(/N=C/c3cccc(Cl)c3)ccc2-c2ccc(/N=C/c3cccc(Cl)c3)cc21 ZINC000002067460 554020714 /nfs/dbraw/zinc/02/07/14/554020714.db2.gz SMDSVXIAYXFINQ-CMNXJCJSSA-N 0 0 491.399 7.308 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2ccc(-c3nc4c(cccc4C)o3)cc2)c1O ZINC000002067344 554020727 /nfs/dbraw/zinc/02/07/27/554020727.db2.gz HQGUVQYQWXPJFF-DHRITJCHSA-N 0 0 451.320 6.421 50 30 JKEARN CCCCCCCC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000002068352 554021110 /nfs/dbraw/zinc/02/11/10/554021110.db2.gz KSHAEVDEZPRHCI-RAWLKHAVSA-N 0 0 493.603 6.349 50 30 JKEARN C=CCN(C(=S)Oc1ccc(C(=O)Nc2ccccc2Br)cc1)c1ccccc1 ZINC000002068496 554021372 /nfs/dbraw/zinc/02/13/72/554021372.db2.gz AWGBAEMJDCNIME-UHFFFAOYSA-N 0 0 467.388 6.058 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 ZINC000002069338 554021594 /nfs/dbraw/zinc/02/15/94/554021594.db2.gz OXESXFBETCKJKL-RUZDIDTESA-N 0 0 451.607 5.954 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 ZINC000002069339 554021607 /nfs/dbraw/zinc/02/16/07/554021607.db2.gz OXESXFBETCKJKL-VWLOTQADSA-N 0 0 451.607 5.954 50 30 JKEARN Clc1ccc(-c2ccc(/C=N/c3ccc4oc(-c5ccccc5Br)nc4c3)o2)cc1 ZINC000002069976 554021873 /nfs/dbraw/zinc/02/18/73/554021873.db2.gz WOECGXDAOXSMIQ-MZJWZYIUSA-N 0 0 477.745 7.921 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccs1 ZINC000002072108 554022478 /nfs/dbraw/zinc/02/24/78/554022478.db2.gz USHMNOSHGLLTAT-NSYGIPOTSA-N 0 0 467.587 5.080 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000002072213 554022682 /nfs/dbraw/zinc/02/26/82/554022682.db2.gz UWNHXCRCZBIICW-PPHZAIPVSA-N 0 0 479.573 5.310 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OC ZINC000002072149 554022700 /nfs/dbraw/zinc/02/27/00/554022700.db2.gz UFHCLTGHIDSXLO-PPHZAIPVSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC ZINC000002072150 554022715 /nfs/dbraw/zinc/02/27/15/554022715.db2.gz UFHCLTGHIDSXLO-UZTOHYMASA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002072148 554022757 /nfs/dbraw/zinc/02/27/57/554022757.db2.gz SPSACZOTSDPBHK-NIYFSFCBSA-N 0 0 479.548 5.158 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c2ccccc12 ZINC000002073790 554023027 /nfs/dbraw/zinc/02/30/27/554023027.db2.gz VNVBLFRKPKDLCU-IOFLIPHKSA-N 0 0 492.644 7.891 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2 ZINC000002073776 554023120 /nfs/dbraw/zinc/02/31/20/554023120.db2.gz WGSVGCBCCNNGPV-NRFANRHFSA-N 0 0 459.487 5.488 50 30 JKEARN C#CCOc1c(Br)cc(C=C2SC(Nc3cccc(C)c3C)=NC2=O)cc1OC ZINC000002076180 554024557 /nfs/dbraw/zinc/02/45/57/554024557.db2.gz PSCKDKPCPJFAFK-UNOMPAQXSA-N 0 0 471.376 5.169 50 30 JKEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1cccc2ccccc21 ZINC000002077193 554024849 /nfs/dbraw/zinc/02/48/49/554024849.db2.gz AQUPWRKTDRDCSD-JVWAILMASA-N 0 0 480.973 5.393 50 30 JKEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000002077145 554024860 /nfs/dbraw/zinc/02/48/60/554024860.db2.gz INXFLIDUDRTFAI-DHRITJCHSA-N 0 0 479.385 5.202 50 30 JKEARN CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000002077319 554024877 /nfs/dbraw/zinc/02/48/77/554024877.db2.gz XOTMTBSYSILANM-UHFFFAOYSA-N 0 0 465.634 6.190 50 30 JKEARN C=CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002077120 554024885 /nfs/dbraw/zinc/02/48/85/554024885.db2.gz BSMMGGFTQYVKLG-UHFFFAOYSA-N 0 0 493.644 5.592 50 30 JKEARN CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OCC ZINC000002078446 554025089 /nfs/dbraw/zinc/02/50/89/554025089.db2.gz HGNGSEHMYUJYGQ-UHFFFAOYSA-N 0 0 495.660 5.816 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3ccc(N(CC)CC)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002081360 554026920 /nfs/dbraw/zinc/02/69/20/554026920.db2.gz NVFOBXJBLULTIV-XWXOLKTQSA-N 0 0 483.681 7.466 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)s1 ZINC000002081363 554027004 /nfs/dbraw/zinc/02/70/04/554027004.db2.gz TYWVKSACYYPKLV-UHFFFAOYSA-N 0 0 457.624 7.116 50 30 JKEARN CCOc1ccc2ccccc2c1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O ZINC000002081224 554027023 /nfs/dbraw/zinc/02/70/23/554027023.db2.gz ANKGNHMQUKEIGA-AGJGHCONSA-N 0 0 478.617 7.664 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3ccc(OC)cc3OC)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002081692 554027487 /nfs/dbraw/zinc/02/74/87/554027487.db2.gz VEUZZKAEMKDAEG-DADJGAKYSA-N 0 0 472.610 6.637 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccc(Cl)s3)nc3ccccc31)CCCCC2 ZINC000002081820 554027501 /nfs/dbraw/zinc/02/75/01/554027501.db2.gz BNOKKUQKRTYGRA-UHFFFAOYSA-N 0 0 464.015 7.071 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc31)CCCC2 ZINC000002083745 554029367 /nfs/dbraw/zinc/02/93/67/554029367.db2.gz YSZMXWJPTCEYIN-UHFFFAOYSA-N 0 0 478.404 7.273 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccc(Cl)cc3)nc3ccccc31)CCCCC2 ZINC000002084437 554030561 /nfs/dbraw/zinc/03/05/61/554030561.db2.gz DBPIATNTBXJIQB-UHFFFAOYSA-N 0 0 457.986 7.010 50 30 JKEARN CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000002084838 554030770 /nfs/dbraw/zinc/03/07/70/554030770.db2.gz ZAKOSCQLAXPDQN-DADJGAKYSA-N 0 0 456.611 7.128 50 30 JKEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2c3ccccc3cc3ccccc32)cc1 ZINC000002085538 554031168 /nfs/dbraw/zinc/03/11/68/554031168.db2.gz WGKAFPQCKATAQG-SSEXGKCCSA-N 0 0 499.570 6.469 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc(Cl)c1OC ZINC000002085687 554031234 /nfs/dbraw/zinc/03/12/34/554031234.db2.gz JMTNPLXJPNXYQZ-YPRVEJFFSA-N 0 0 479.001 6.783 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1ncnc3sc(-c4ccccc4)cc31)CCCCC2 ZINC000002087899 554033218 /nfs/dbraw/zinc/03/32/18/554033218.db2.gz RXZKLSFUEGVISX-UHFFFAOYSA-N 0 0 476.652 6.291 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C/c2cc(Cl)cc(Cl)c2OC)C1=O ZINC000002089258 554034018 /nfs/dbraw/zinc/03/40/18/554034018.db2.gz NNIRUSRERBFHJY-LICLKQGHSA-N 0 0 492.380 5.172 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C3\C(=O)Nc4ccc(F)cc43)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002093166 554036694 /nfs/dbraw/zinc/03/66/94/554036694.db2.gz SERQHDQBGMJKLW-FBPNTZIXSA-N 0 0 471.557 6.081 50 30 JKEARN CCN(CC)c1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1 ZINC000002095132 554039562 /nfs/dbraw/zinc/03/95/62/554039562.db2.gz JYLQWJXIEIXJHU-YINAVUDMSA-N 0 0 463.553 6.620 50 30 JKEARN COc1ccc(/C(=N/OC(=O)c2cccc(C)c2)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000002095562 554039846 /nfs/dbraw/zinc/03/98/46/554039846.db2.gz MGQBQQURHXOKCX-BXVZCJGGSA-N 0 0 486.524 5.187 50 30 biogenic JKEARN COc1cc(/C=C2\Oc3cc(OCc4ccccc4Cl)ccc3C2=O)cc(OC)c1OC ZINC000002098367 554041717 /nfs/dbraw/zinc/04/17/17/554041717.db2.gz SSGFFVAKLNCWNV-FBHDLOMBSA-N 0 0 452.890 5.561 50 30 biogenic JKEARN CC[C@@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc(OCc4ccccc4C#N)cc3)c2C)C1=O ZINC000002099152 554042062 /nfs/dbraw/zinc/04/20/62/554042062.db2.gz ZOUPDVLBBSWPDY-WTTSBOSASA-N 0 0 485.609 6.380 50 30 JKEARN CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)cc1 ZINC000002103349 554043842 /nfs/dbraw/zinc/04/38/42/554043842.db2.gz WXDNHVDBWGUEME-UHFFFAOYSA-N 0 0 465.622 7.309 50 30 JKEARN COc1ccc(OC)c(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)c1 ZINC000002104035 554044676 /nfs/dbraw/zinc/04/46/76/554044676.db2.gz LIGJWIRNMPKUQD-XRKKSIEBSA-N 0 0 452.482 5.791 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c(OC)c1 ZINC000002107418 554047301 /nfs/dbraw/zinc/04/73/01/554047301.db2.gz XVABDQQPOVDYNN-KSEXSDGBSA-N 0 0 467.315 5.662 50 30 biogenic JKEARN O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 ZINC000002109189 554049051 /nfs/dbraw/zinc/04/90/51/554049051.db2.gz HIYXBNZOMQEXQB-UHFFFAOYSA-N 0 0 459.317 5.973 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2ccc(Cl)cc2)c(C)cc1C ZINC000002111860 554050510 /nfs/dbraw/zinc/05/05/10/554050510.db2.gz LSDSUMJAEMWVLP-AREMUKBSSA-N 0 0 496.072 6.780 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)N1c1c(C)cccc1C ZINC000002114007 554052334 /nfs/dbraw/zinc/05/23/34/554052334.db2.gz APTPDGLDOKHQGF-OFMHMLEBSA-N 0 0 496.676 8.050 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3ccc(-c4ccccc4F)o3)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000002137911 554062899 /nfs/dbraw/zinc/06/28/99/554062899.db2.gz GAENXWYSIVNNKC-BKJYUTSDSA-N 0 0 496.607 8.128 50 30 JKEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4O[C@H]2C)C3=O)cc1 ZINC000002138290 554062928 /nfs/dbraw/zinc/06/29/28/554062928.db2.gz MVOWDVGRPYHNQK-VHQYDUIRSA-N 0 0 454.478 5.376 50 30 biogenic JKEARN N#CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000002141684 554064120 /nfs/dbraw/zinc/06/41/20/554064120.db2.gz IYVRGANCHKSUFV-BBYFQLEUSA-N 0 0 478.577 5.917 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2ccc(CC)cc2)C1=O ZINC000002142915 554064805 /nfs/dbraw/zinc/06/48/05/554064805.db2.gz DJBFGKDHXQAIKF-PGMHBOJBSA-N 0 0 463.599 5.408 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1c1cccc(Cl)c1 ZINC000002151238 554069626 /nfs/dbraw/zinc/06/96/26/554069626.db2.gz KJSXYTJWWOQMOT-DEOSSOPVSA-N 0 0 454.957 6.004 50 30 JKEARN Cc1ccc(N2C(N)=C(C(=O)c3ccccc3)[C@@H](c3ccccc3)C3=C2CCCC3=O)cc1Cl ZINC000002151233 554069681 /nfs/dbraw/zinc/06/96/81/554069681.db2.gz GMYRWBFWDRJCCU-VWLOTQADSA-N 0 0 468.984 6.313 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 ZINC000002151329 554069876 /nfs/dbraw/zinc/06/98/76/554069876.db2.gz BJIACNIQSBZMOE-RUZDIDTESA-N 0 0 468.984 6.313 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1c1cccc(Cl)c1 ZINC000002151242 554069902 /nfs/dbraw/zinc/06/99/02/554069902.db2.gz KJSXYTJWWOQMOT-XMMPIXPASA-N 0 0 454.957 6.004 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(N(CC)CC)cc2)C1=O ZINC000002155837 554072221 /nfs/dbraw/zinc/07/22/21/554072221.db2.gz JGMTYCZAMUQIJD-HKWRFOASSA-N 0 0 456.995 5.730 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2)SC(=Cc2ccc(N(CC)CC)cc2)C1=O ZINC000002155834 554072277 /nfs/dbraw/zinc/07/22/77/554072277.db2.gz JGMTYCZAMUQIJD-HMMYKYKNSA-N 0 0 456.995 5.730 50 30 JKEARN CN(C)/N=C(/Sc1ccc(Br)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002157103 554073161 /nfs/dbraw/zinc/07/31/61/554073161.db2.gz JGLXUAJULKSUMH-MFKUBSTISA-N 0 0 471.264 6.502 50 30 JKEARN C(=N/CCc1c[nH]c2ccccc12)\C1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1 ZINC000002157357 554073212 /nfs/dbraw/zinc/07/32/12/554073212.db2.gz KXKOOWPJWCREGF-DSWPHNCVSA-N 0 0 454.573 7.417 50 30 JKEARN O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002160952 554074314 /nfs/dbraw/zinc/07/43/14/554074314.db2.gz DFEWRZUGNXDEAE-UHFFFAOYSA-N 0 0 492.319 6.382 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OCC)cc3Cl)C(=O)N2CC)cc1 ZINC000002165373 554075391 /nfs/dbraw/zinc/07/53/91/554075391.db2.gz MKUUFMIRZDUYEZ-IAUUDGPGSA-N 0 0 460.983 5.770 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=O)N2C)cc1 ZINC000002165295 554075449 /nfs/dbraw/zinc/07/54/49/554075449.db2.gz OLZUSEGQBHQMLL-BDMQEEMLSA-N 0 0 477.561 5.644 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2CC)cc1 ZINC000002166906 554075730 /nfs/dbraw/zinc/07/57/30/554075730.db2.gz RALKVNMDWGBCFD-PSRSWHCHSA-N 0 0 483.593 6.160 50 30 JKEARN C=CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O ZINC000002177207 554077571 /nfs/dbraw/zinc/07/75/71/554077571.db2.gz PTMLITCPPZPXML-CIAFOILYSA-N 0 0 457.382 6.527 50 30 JKEARN Cc1cccc(C)c1NC(=O)CSc1nc2ccc(/N=C/c3c(O)ccc4ccccc43)cc2s1 ZINC000002181408 554080338 /nfs/dbraw/zinc/08/03/38/554080338.db2.gz BVWLTVARCIFZDA-WKULSOCRSA-N 0 0 497.645 7.253 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000002183136 554081197 /nfs/dbraw/zinc/08/11/97/554081197.db2.gz QSBIBVFYQOLHMX-UHFFFAOYSA-N 0 0 489.460 5.650 50 30 JKEARN C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCC3 ZINC000002183441 554081629 /nfs/dbraw/zinc/08/16/29/554081629.db2.gz FUYHCSZJOHLWPJ-UHFFFAOYSA-N 0 0 463.422 5.335 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(F)c1 ZINC000002185698 554082656 /nfs/dbraw/zinc/08/26/56/554082656.db2.gz TUFXYFXCNPKPDV-UQBPGWFLSA-N 0 0 483.967 5.420 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002185584 554082702 /nfs/dbraw/zinc/08/27/02/554082702.db2.gz ZTSDKBHUKUTMGP-HRFSGMKKSA-N 0 0 494.031 6.440 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000002185801 554082939 /nfs/dbraw/zinc/08/29/39/554082939.db2.gz XPTHWTLGSFYZSG-RXFWQSSRSA-N 0 0 461.558 5.106 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc4ccccc43)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)c(C)c1 ZINC000002186482 554083388 /nfs/dbraw/zinc/08/33/88/554083388.db2.gz HAGQLACILYBALF-OLUZHXLYSA-N 0 0 479.583 6.741 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc(Cl)cc2)o1 ZINC000002186868 554083505 /nfs/dbraw/zinc/08/35/05/554083505.db2.gz MXVGABHLIVIDTL-NDEPHWFRSA-N 0 0 453.969 8.063 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000002187051 554083559 /nfs/dbraw/zinc/08/35/59/554083559.db2.gz MLTDCNGICDWACF-YTTGMZPUSA-N 0 0 489.615 7.737 50 30 biogenic,in-vitro JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3Cl)cc2s1)Nc1ccccc1F ZINC000002188225 554084157 /nfs/dbraw/zinc/08/41/57/554084157.db2.gz DXVRDTYGZMJSSH-KBKYJPHKSA-N 0 0 490.412 7.224 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)NCc1ccccc1 ZINC000002188078 554084259 /nfs/dbraw/zinc/08/42/59/554084259.db2.gz PNIICBYGOSZEJY-DHRITJCHSA-N 0 0 452.004 6.109 50 30 JKEARN Cc1cccc(C)c1/N=C1\S/C(=C\c2cccc(Cl)c2Cl)C(=O)N1c1ccccc1 ZINC000002188169 554084288 /nfs/dbraw/zinc/08/42/88/554084288.db2.gz MKKBZVJPNSYHSE-LUZUMDDWSA-N 0 0 453.394 7.419 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002188647 554084618 /nfs/dbraw/zinc/08/46/18/554084618.db2.gz YHQUPLBZCVGXMW-JOCHJYFZSA-N 0 0 480.992 5.329 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCCOC(C)=O ZINC000002189318 554084850 /nfs/dbraw/zinc/08/48/50/554084850.db2.gz BCBAPHBTROTDSW-LJAQVGFWSA-N 0 0 485.580 6.100 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3sc4c(c3C#N)CCCC4)nc21 ZINC000002189287 554084895 /nfs/dbraw/zinc/08/48/95/554084895.db2.gz IPGMNGGRRSKIDC-IBGZPJMESA-N 0 0 488.642 5.487 50 30 JKEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000002190640 554085583 /nfs/dbraw/zinc/08/55/83/554085583.db2.gz XTCURHDHQWSCHM-MHZLTWQESA-N 0 0 475.585 5.203 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1 ZINC000002190919 554085884 /nfs/dbraw/zinc/08/58/84/554085884.db2.gz XZIFMZBKNHGSCB-QRQCRPRQSA-N 0 0 459.658 5.468 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 ZINC000002190961 554086257 /nfs/dbraw/zinc/08/62/57/554086257.db2.gz DBWZWWGEUUDLBT-UZUQRXQVSA-N 0 0 471.619 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000002190945 554086278 /nfs/dbraw/zinc/08/62/78/554086278.db2.gz NJXVZPFLOKJMLC-UZUQRXQVSA-N 0 0 488.074 6.059 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CCCC2=O)N1 ZINC000002191619 554086563 /nfs/dbraw/zinc/08/65/63/554086563.db2.gz LSBFOOZUDHRWIT-HSZRJFAPSA-N 0 0 472.368 5.584 50 30 JKEARN CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000002191763 554086749 /nfs/dbraw/zinc/08/67/49/554086749.db2.gz YJLLITBNUKTPLM-XUSGNXJCSA-N 0 0 499.942 5.062 50 30 JKEARN CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191811 554086766 /nfs/dbraw/zinc/08/67/66/554086766.db2.gz JRRNMRBHXMRSHI-XMHCIUCPSA-N 0 0 497.539 5.027 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)SC1=S ZINC000002198562 554090157 /nfs/dbraw/zinc/09/01/57/554090157.db2.gz APFUERHNSHSUDT-JCMHNJIXSA-N 0 0 461.612 5.714 50 30 JKEARN CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000002202662 554091675 /nfs/dbraw/zinc/09/16/75/554091675.db2.gz ZPKDJLIBXUWNLF-UHFFFAOYSA-N 0 0 472.423 5.915 50 30 JKEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Cl)cc3Cl)ccc2C1=O ZINC000002214292 554097008 /nfs/dbraw/zinc/09/70/08/554097008.db2.gz UOLFEXGAVMHWCW-RNBXEWBNSA-N 0 0 465.332 6.896 50 30 JKEARN C=C(C)CSc1nc(-c2ccc(OCCCC)cc2)nc2sc3c(c21)CC(C)(C)OC3 ZINC000002229509 554104780 /nfs/dbraw/zinc/10/47/80/554104780.db2.gz NVTSDTWMDHTJKI-UHFFFAOYSA-N 0 0 454.661 7.057 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1)-c1ccccc1CC21CCCC1 ZINC000002230604 554105135 /nfs/dbraw/zinc/10/51/35/554105135.db2.gz IJYIJFZAQKLOKM-UHFFFAOYSA-N 0 0 457.599 5.195 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(Cl)c3)c3nc4ccccc4nc32)cc1C ZINC000002233741 554106726 /nfs/dbraw/zinc/10/67/26/554106726.db2.gz MJJQEUGMGOALCV-IPPBACCNSA-N 0 0 468.948 5.571 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C[C@@H](C(C)C)OC3 ZINC000002248376 554113041 /nfs/dbraw/zinc/11/30/41/554113041.db2.gz AJGXGTQMBIUMIA-NRFANRHFSA-N 0 0 470.704 6.915 50 30 JKEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002249302 554113531 /nfs/dbraw/zinc/11/35/31/554113531.db2.gz PMMJDWXDKKTUNA-UHFFFAOYSA-N 0 0 485.653 5.894 50 30 JKEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002256600 554119132 /nfs/dbraw/zinc/11/91/32/554119132.db2.gz QVBFOWKNPYXLRZ-XODNFHPESA-N 0 0 469.376 5.276 50 30 JKEARN CC[C@@H](C)c1ccccc1/N=C/c1cc(Cc2ccccc2Cl)cc(Br)c1O ZINC000002260301 554121471 /nfs/dbraw/zinc/12/14/71/554121471.db2.gz OBONTDVRYOUOGG-WJGWSCHNSA-N 0 0 456.811 7.663 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCCCC3)=NC2=O)cc1 ZINC000002262549 554122684 /nfs/dbraw/zinc/12/26/84/554122684.db2.gz QXHHUHVAYBGUIH-HKOYGPOVSA-N 0 0 470.598 5.560 50 30 JKEARN COc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000002266553 554125198 /nfs/dbraw/zinc/12/51/98/554125198.db2.gz GIAXXILWARHYKY-UHFFFAOYSA-N 0 0 459.337 5.330 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccc(Cl)cc2)n1 ZINC000002266642 554125268 /nfs/dbraw/zinc/12/52/68/554125268.db2.gz GQVBZIHZPRTLFU-UHFFFAOYSA-N 0 0 463.756 5.975 50 30 JKEARN CCOc1ccc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000002267395 554125588 /nfs/dbraw/zinc/12/55/88/554125588.db2.gz VDTOPIWSEXONBB-UHFFFAOYSA-N 0 0 473.364 5.720 50 30 JKEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002267932 554125602 /nfs/dbraw/zinc/12/56/02/554125602.db2.gz AEPQHRSSURMURY-UHFFFAOYSA-N 0 0 483.652 6.624 50 30 JKEARN COc1ccc(C2=C(/C=N/c3ccc(C)c(C)c3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000002266917 554125607 /nfs/dbraw/zinc/12/56/07/554125607.db2.gz LXUBPGJCSPDKTR-WIMYSIFGSA-N 0 0 489.615 7.967 50 30 JKEARN Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1(C)C ZINC000002270292 554126495 /nfs/dbraw/zinc/12/64/95/554126495.db2.gz YJAUEWIORKPKJZ-UHFFFAOYSA-N 0 0 450.007 6.952 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccc(C)cc3C)n2)cc1 ZINC000002271039 554126866 /nfs/dbraw/zinc/12/68/66/554126866.db2.gz JFSDNSXWAQMUDT-UHFFFAOYSA-N 0 0 494.616 6.896 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2Cc1ccccc1)CCCC3 ZINC000002272814 554127832 /nfs/dbraw/zinc/12/78/32/554127832.db2.gz AZVWXSKGNKDVQT-UHFFFAOYSA-N 0 0 466.676 6.095 50 30 JKEARN CCO[C@@]1(C(C)(C)C)C=C(C(C)(C)C)C(=O)c2c3cc(C(C)(C)C)cc(C(C)(C)C)c3oc21 ZINC000002272839 554127890 /nfs/dbraw/zinc/12/78/90/554127890.db2.gz SJRYJRFFQFNBGD-PMERELPUSA-N 0 0 452.679 8.475 50 30 JKEARN COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N ZINC000002274783 554128473 /nfs/dbraw/zinc/12/84/73/554128473.db2.gz VZPDTXHKDCYRME-UHFFFAOYSA-N 0 0 470.981 6.924 50 30 JKEARN CCCCCCCCN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3cc4ccccc4cc31)O2 ZINC000002275847 554128755 /nfs/dbraw/zinc/12/87/55/554128755.db2.gz CDINBRXIQIYIDO-MGBGTMOVSA-N 0 0 476.664 8.942 50 30 JKEARN N#Cc1c(-c2ccco2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Br)cc1 ZINC000002275570 554128803 /nfs/dbraw/zinc/12/88/03/554128803.db2.gz MHEIZOJMNJBCES-UHFFFAOYSA-N 0 0 490.382 6.374 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3c(O)ccc4ccccc43)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000002277284 554129320 /nfs/dbraw/zinc/12/93/20/554129320.db2.gz ABBFRGPIDORDNC-KCSSXMTESA-N 0 0 474.516 7.112 50 30 JKEARN CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2OC(=O)c2ccccc2)sc2c1CCCC2 ZINC000002278254 554129897 /nfs/dbraw/zinc/12/98/97/554129897.db2.gz VPGFOEJOVWNGMB-CVKSISIWSA-N 0 0 478.526 5.682 50 30 JKEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCCCCC)c1NC(=O)c1ccc(Cl)cc1 ZINC000002279964 554130596 /nfs/dbraw/zinc/13/05/96/554130596.db2.gz YQDFEDAWGSUXKB-UHFFFAOYSA-N 0 0 476.964 6.023 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 ZINC000002283143 554132060 /nfs/dbraw/zinc/13/20/60/554132060.db2.gz HLTJMLBPNHTSJX-LJQANCHMSA-N 0 0 468.732 7.661 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(CCc2ccccc2)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002283103 554132082 /nfs/dbraw/zinc/13/20/82/554132082.db2.gz QHWZVCMQTJTBIJ-BUHFOSPRSA-N 0 0 488.507 5.259 50 30 JKEARN CCc1c(C)sc(N[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(=O)OC)C(F)(F)F)c1C#N ZINC000002287225 554133503 /nfs/dbraw/zinc/13/35/03/554133503.db2.gz UFLWLPOMKJFCBM-SFHVURJKSA-N 0 0 494.322 5.071 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3cc(OC)ccc3O)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000002289312 554134401 /nfs/dbraw/zinc/13/44/01/554134401.db2.gz UTOAGIBYBJWQCM-MUFRIFMGSA-N 0 0 454.482 5.967 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(OC)cc1)CCCCC3 ZINC000002289387 554134421 /nfs/dbraw/zinc/13/44/21/554134421.db2.gz ALFUKDWLERVPPJ-UHFFFAOYSA-N 0 0 496.702 6.435 50 30 JKEARN COc1ccc(/N=C/C2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@H]2c2ccccc2)cc1 ZINC000002291882 554135891 /nfs/dbraw/zinc/13/58/91/554135891.db2.gz RLKCOFATWOWYTG-VMCVTNGESA-N 0 0 477.560 7.051 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)[C@@H](C)CCC3 ZINC000002292041 554136218 /nfs/dbraw/zinc/13/62/18/554136218.db2.gz XHZBCIIGASNNER-KRWDZBQOSA-N 0 0 466.676 6.597 50 30 JKEARN C=CCn1c(Cc2ccccc2)nnc1SC[C@@H](O)Cn1c2ccccc2c2ccccc21 ZINC000002291893 554136234 /nfs/dbraw/zinc/13/62/34/554136234.db2.gz YNVIWPJUPVHUQG-NRFANRHFSA-N 0 0 454.599 5.316 50 30 JKEARN C=C(C)CSc1nc2c(c(=O)n1Cc1ccccc1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2 ZINC000002294170 554137129 /nfs/dbraw/zinc/13/71/29/554137129.db2.gz DAWIZFWLDYKOKF-SSEXGKCCSA-N 0 0 470.682 7.021 50 30 JKEARN O=C(/C=C/C(C(=O)c1ccccc1)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)c1ccccc1 ZINC000002296792 554138101 /nfs/dbraw/zinc/13/81/01/554138101.db2.gz PTCAMZIBFHYILM-QURGRASLSA-N 0 0 480.563 7.717 50 30 JKEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1C)CC[C@H](C(C)(C)C)C3 ZINC000002302206 554140040 /nfs/dbraw/zinc/14/00/40/554140040.db2.gz JGMONBMOOJJAGO-KRWDZBQOSA-N 0 0 478.687 6.223 50 30 JKEARN O=C(c1ccccc1)c1cc(Br)ccc1/N=C/c1ccc(C#Cc2ccccc2)cc1 ZINC000002303252 554140513 /nfs/dbraw/zinc/14/05/13/554140513.db2.gz RBPADDVQCXOYHW-TWKHWXDSSA-N 0 0 464.362 6.831 50 30 JKEARN C(#Cc1ccc(-c2nc3ccccc3nc2-c2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1 ZINC000002307871 554142616 /nfs/dbraw/zinc/14/26/16/554142616.db2.gz LGEPYENCBGYEHC-UHFFFAOYSA-N 0 0 482.586 7.763 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCc1ccccc1-3 ZINC000002320182 554146949 /nfs/dbraw/zinc/14/69/49/554146949.db2.gz DOHNKYHCJSIRBI-UHFFFAOYSA-N 0 0 460.668 7.275 50 30 JKEARN Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 ZINC000002327511 554149774 /nfs/dbraw/zinc/14/97/74/554149774.db2.gz NHDQHVOHBGJOOL-LBPRGKRZSA-N 0 0 468.570 5.619 50 30 JKEARN Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 ZINC000002327513 554149796 /nfs/dbraw/zinc/14/97/96/554149796.db2.gz NHDQHVOHBGJOOL-GFCCVEGCSA-N 0 0 468.570 5.619 50 30 JKEARN C=CCc1ccc(OCCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c(OC)c1 ZINC000002328218 554150063 /nfs/dbraw/zinc/15/00/63/554150063.db2.gz SMDQNGWHCXAOCO-UHFFFAOYSA-N 0 0 456.542 5.278 50 30 JKEARN COc1ccc([C@H]2c3c4nc(COc5ccc(C)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002329152 554150751 /nfs/dbraw/zinc/15/07/51/554150751.db2.gz VKPMRSIMFPUQJA-XMMPIXPASA-N 0 0 496.567 5.188 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(COc5ccc(C)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002329154 554150857 /nfs/dbraw/zinc/15/08/57/554150857.db2.gz VKPMRSIMFPUQJA-DEOSSOPVSA-N 0 0 496.567 5.188 50 30 JKEARN O=C(Oc1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1)c1ccccc1 ZINC000002334409 554153079 /nfs/dbraw/zinc/15/30/79/554153079.db2.gz XUFRFFMFAJCWLK-UHFFFAOYSA-N 0 0 486.487 5.010 50 30 JKEARN C=C(C)CSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)COC(C)(C)C4 ZINC000002335445 554153372 /nfs/dbraw/zinc/15/33/72/554153372.db2.gz NCHGSYRXDNHILL-UHFFFAOYSA-N 0 0 468.673 6.151 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2sc3c(c2c1=O)CCCC3 ZINC000002336285 554153824 /nfs/dbraw/zinc/15/38/24/554153824.db2.gz NCCNUWDGMYCBCI-UHFFFAOYSA-N 0 0 490.050 5.224 50 30 JKEARN CCCCCCCn1cc(OC(=O)CC(C)C)c2c3nc4ccccc4n3c(CC(C)C)nc21 ZINC000002340112 554155601 /nfs/dbraw/zinc/15/56/01/554155601.db2.gz AEPNAQLWFGGHGR-UHFFFAOYSA-N 0 0 462.638 6.958 50 30 JKEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000002345233 554158396 /nfs/dbraw/zinc/15/83/96/554158396.db2.gz RWGSIIPDKGYBAI-UHFFFAOYSA-N 0 0 476.627 5.426 50 30 JKEARN Cc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 ZINC000002345463 554158683 /nfs/dbraw/zinc/15/86/83/554158683.db2.gz HKBYQYNQNVNIQE-HSZRJFAPSA-N 0 0 466.541 5.179 50 30 JKEARN COc1ccc(/C(=N/OC(=O)c2cccc(F)c2)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000002348122 554159868 /nfs/dbraw/zinc/15/98/68/554159868.db2.gz IRFSJYPOTWIHKB-JVCXMKTPSA-N 0 0 490.487 5.018 50 30 JKEARN C=C(C)Cn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002349451 554160786 /nfs/dbraw/zinc/16/07/86/554160786.db2.gz WTULGRSMDSLLSZ-NRFANRHFSA-N 0 0 499.680 6.364 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 ZINC000002353950 554162777 /nfs/dbraw/zinc/16/27/77/554162777.db2.gz VSLXVHJEYCCFEV-UHFFFAOYSA-N 0 0 479.389 5.089 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCCc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002356486 554164035 /nfs/dbraw/zinc/16/40/35/554164035.db2.gz QXCHZWRQBDGWJH-HNSNBQBZSA-N 0 0 490.611 5.535 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)cc1C ZINC000002363229 554166810 /nfs/dbraw/zinc/16/68/10/554166810.db2.gz JXSHPZDPIJEMFX-UZXDDYOISA-N 0 0 489.666 6.412 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(C)C)C2=O)c(C)c1 ZINC000002364618 554167083 /nfs/dbraw/zinc/16/70/83/554167083.db2.gz KKMCLEKUGXHBIU-BUVRLJJBSA-N 0 0 489.666 6.270 50 30 JKEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)c(Cl)c1 ZINC000002369554 554169735 /nfs/dbraw/zinc/16/97/35/554169735.db2.gz MFIXMUYGEDYCBO-UVHMKAGCSA-N 0 0 496.379 5.189 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)cc1 ZINC000002370269 554170122 /nfs/dbraw/zinc/17/01/22/554170122.db2.gz KAWBQGIAGLTNNJ-PAJXCOJRSA-N 0 0 475.639 6.104 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nc2sc3c(c2c1=O)CCCC3 ZINC000002371634 554170974 /nfs/dbraw/zinc/17/09/74/554170974.db2.gz XDRHKRKVVWYIEX-UHFFFAOYSA-N 0 0 474.051 5.524 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1Br)sc1c2CCCC1 ZINC000002373813 554172166 /nfs/dbraw/zinc/17/21/66/554172166.db2.gz PCGUOASDDJTXSO-UHFFFAOYSA-N 0 0 490.448 5.016 50 30 JKEARN COc1ccc(-c2oc(NC(=O)COc3c(C)cccc3C)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000002375996 554173404 /nfs/dbraw/zinc/17/34/04/554173404.db2.gz MOSDWXIEUBVKTI-UHFFFAOYSA-N 0 0 482.536 6.137 50 30 JKEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002378238 554174780 /nfs/dbraw/zinc/17/47/80/554174780.db2.gz CZWBCIHILCKGKF-XODNFHPESA-N 0 0 475.339 5.608 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc32)cc1C ZINC000002387987 554178465 /nfs/dbraw/zinc/17/84/65/554178465.db2.gz CHNGKCZRNPHONB-IPPBACCNSA-N 0 0 452.493 5.057 50 30 JKEARN Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002391113 554179594 /nfs/dbraw/zinc/17/95/94/554179594.db2.gz YCILIQYKLJUAQN-KBVAKVRCSA-N 0 0 482.975 5.065 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2cccs2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002393677 554180780 /nfs/dbraw/zinc/18/07/80/554180780.db2.gz QADMCSYOLBUGJP-UHFFFAOYSA-N 0 0 476.667 6.281 50 30 JKEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002395539 554182141 /nfs/dbraw/zinc/18/21/41/554182141.db2.gz FTGMROUBWSAGMS-OKCVXOCRSA-N 0 0 472.980 5.323 50 30 JKEARN C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002396130 554182836 /nfs/dbraw/zinc/18/28/36/554182836.db2.gz JMNMKKDCDRYRLW-NNSKLCRTSA-N 0 0 497.002 5.453 50 30 JKEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3c[nH]c4ccccc34)c3nc4ccccc4nc32)c1 ZINC000002399530 554185006 /nfs/dbraw/zinc/18/50/06/554185006.db2.gz GJFKHOUJBKTKCY-IBBHUPRXSA-N 0 0 473.540 5.399 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000002403899 554187428 /nfs/dbraw/zinc/18/74/28/554187428.db2.gz JRCTXFRLPHTEQQ-KBVAKVRCSA-N 0 0 467.577 5.230 50 30 JKEARN CCCCCCCCn1c(N)c(S(=O)(=O)c2cccc(C)c2)c2nc3ccccc3nc21 ZINC000002404445 554187760 /nfs/dbraw/zinc/18/77/60/554187760.db2.gz MWOZHHXNIMOMDI-UHFFFAOYSA-N 0 0 450.608 5.668 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2CCC2=CCCCC2)c1=O ZINC000002406296 554188843 /nfs/dbraw/zinc/18/88/43/554188843.db2.gz PLPCDXOKIOJPOK-UHFFFAOYSA-N 0 0 457.622 6.464 50 30 JKEARN CCOC(=O)c1sc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c(C#N)c1C ZINC000002409017 554190601 /nfs/dbraw/zinc/19/06/01/554190601.db2.gz GIHRVMGBAUYGPG-UHFFFAOYSA-N 0 0 458.495 5.131 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc([C@@H](C)CC)cc2)c1=O ZINC000002410954 554192054 /nfs/dbraw/zinc/19/20/54/554192054.db2.gz IJUIBFCUAGBKBE-FQEVSTJZSA-N 0 0 467.617 6.768 50 30 JKEARN Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1 ZINC000002412849 554192969 /nfs/dbraw/zinc/19/29/69/554192969.db2.gz ZORZSMWHKGOHRT-HSZRJFAPSA-N 0 0 480.568 5.488 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCC)cc2)c1=O ZINC000002413244 554193224 /nfs/dbraw/zinc/19/32/24/554193224.db2.gz JJHIEKXSVBXYII-UHFFFAOYSA-N 0 0 483.572 5.431 50 30 JKEARN COC(=O)[C@@](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)(Oc1ccc(F)cc1)C(F)(F)F ZINC000002413984 554193903 /nfs/dbraw/zinc/19/39/03/554193903.db2.gz XMJCAOYLNIHUNB-MRXNPFEDSA-N 0 0 488.743 5.130 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 ZINC000002416457 554195356 /nfs/dbraw/zinc/19/53/56/554195356.db2.gz MPRFVRPFZUHSGG-VULFUBBASA-N 0 0 475.599 5.067 50 30 JKEARN CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002418725 554196840 /nfs/dbraw/zinc/19/68/40/554196840.db2.gz CSCIJOMLQFTJCO-QFIPXVFZSA-N 0 0 474.007 5.455 50 30 JKEARN CC(C)(C)c1ccc(/C=C2\Oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3C2=O)cc1 ZINC000002418886 554197180 /nfs/dbraw/zinc/19/71/80/554197180.db2.gz LIVDIPANHIFPLD-BRPDVVIDSA-N 0 0 489.571 7.937 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c(OC)c1 ZINC000002420683 554198169 /nfs/dbraw/zinc/19/81/69/554198169.db2.gz AVAOZVNTDSXTQF-AQHIEDMUSA-N 0 0 457.309 6.206 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)cc2)c1=O ZINC000002423630 554199846 /nfs/dbraw/zinc/19/98/46/554199846.db2.gz YTCCONOGJAVVGR-UHFFFAOYSA-N 0 0 483.616 5.825 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2OC)c1=O ZINC000002425741 554201165 /nfs/dbraw/zinc/20/11/65/554201165.db2.gz AKFNPSOTPPFLEJ-UHFFFAOYSA-N 0 0 485.588 5.580 50 30 JKEARN CCCCCCCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002427396 554202353 /nfs/dbraw/zinc/20/23/53/554202353.db2.gz UIVFMRDGLXMLBY-UHFFFAOYSA-N 0 0 456.999 5.623 50 30 JKEARN COc1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c(OC)c1OC ZINC000002429300 554203815 /nfs/dbraw/zinc/20/38/15/554203815.db2.gz NRZRRQCNKTYFNY-JJFYIABZSA-N 0 0 487.335 6.214 50 30 JKEARN CCOc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCc2ccc(C#N)cc2)cc1 ZINC000002430122 554204539 /nfs/dbraw/zinc/20/45/39/554204539.db2.gz VIIDFKAASAUMLC-UHFFFAOYSA-N 0 0 476.989 6.062 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2-c2cc(OC)cc(OC)c2)c1=O ZINC000002433365 554206178 /nfs/dbraw/zinc/20/61/78/554206178.db2.gz MPJZQSNNPXBHIH-UHFFFAOYSA-N 0 0 471.561 5.271 50 30 JKEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccc(Cl)cc3)c2ncn1CCC1=CCCCC1 ZINC000002434200 554206822 /nfs/dbraw/zinc/20/68/22/554206822.db2.gz FSZBWOOLQQSDPO-OKCVXOCRSA-N 0 0 482.975 5.721 50 30 JKEARN C=CCOc1ccc(/C=C2/SC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)=NC2=O)cc1 ZINC000002434851 554207127 /nfs/dbraw/zinc/20/71/27/554207127.db2.gz OSKHXCTYNXKHNA-RCCKNPSSSA-N 0 0 473.520 5.063 50 30 JKEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccs3)c2ncn1CCC1=CCCCC1 ZINC000002436186 554207710 /nfs/dbraw/zinc/20/77/10/554207710.db2.gz HUEJRJRCOZVPGC-JFLMPSFJSA-N 0 0 454.559 5.129 50 30 JKEARN N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000002439278 554209004 /nfs/dbraw/zinc/20/90/04/554209004.db2.gz PGRGUXLYPSQVTB-UHFFFAOYSA-N 0 0 470.960 5.772 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000002442747 554210772 /nfs/dbraw/zinc/21/07/72/554210772.db2.gz PXKVGUXFDZDQSP-UHFFFAOYSA-N 0 0 456.571 5.538 50 30 JKEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000002446416 554213473 /nfs/dbraw/zinc/21/34/73/554213473.db2.gz FAGMSWJERJWQEZ-UHFFFAOYSA-N 0 0 463.390 5.389 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Cl)cc1 ZINC000002446619 554213836 /nfs/dbraw/zinc/21/38/36/554213836.db2.gz NCEKGFAIRMADCO-UHFFFAOYSA-N 0 0 453.782 5.822 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc([C@H](C)CC)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002447064 554214215 /nfs/dbraw/zinc/21/42/15/554214215.db2.gz ISHLBTWOOHIKSD-LJQANCHMSA-N 0 0 462.663 6.673 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1Cl ZINC000002447068 554214318 /nfs/dbraw/zinc/21/43/18/554214318.db2.gz IOKFOEUQUVCISC-UHFFFAOYSA-N 0 0 463.788 5.278 50 30 JKEARN C=CCc1ccc(OCCOc2cccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)c2)c(OC)c1 ZINC000002452373 554219316 /nfs/dbraw/zinc/21/93/16/554219316.db2.gz BUHRYTDKPVHIPA-UHFFFAOYSA-N 0 0 488.609 5.725 50 30 JKEARN COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002453683 554220795 /nfs/dbraw/zinc/22/07/95/554220795.db2.gz USOYMVKFOYSCIJ-UHFFFAOYSA-N 0 0 490.043 7.239 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002453918 554221136 /nfs/dbraw/zinc/22/11/36/554221136.db2.gz DNLIKNSBHFJTSX-UHFFFAOYSA-N 0 0 455.027 6.121 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000002502086 554229677 /nfs/dbraw/zinc/22/96/77/554229677.db2.gz UNAICXHUMJQYMG-VWLOTQADSA-N 0 0 454.526 5.042 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1 ZINC000002506500 554230662 /nfs/dbraw/zinc/23/06/62/554230662.db2.gz BQIQXHBTAZTBJQ-ZVHZXABRSA-N 0 0 470.392 5.357 50 30 JKEARN C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000002508667 554231210 /nfs/dbraw/zinc/23/12/10/554231210.db2.gz GUQWHBJHKNIPBX-UHFFFAOYSA-N 0 0 452.649 5.721 50 30 JKEARN C=CCn1c(CNc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C ZINC000002508669 554231314 /nfs/dbraw/zinc/23/13/14/554231314.db2.gz VZNWARONFXOPGI-UHFFFAOYSA-N 0 0 462.406 5.422 50 30 JKEARN Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1 ZINC000002532160 554232841 /nfs/dbraw/zinc/23/28/41/554232841.db2.gz BMVYYEADZHVWJE-ZVHZXABRSA-N 0 0 474.424 5.107 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C/c2c(OC(=O)c3ccc(Cl)cc3)ccc3ccccc32)cc1 ZINC000002530351 554232849 /nfs/dbraw/zinc/23/28/49/554232849.db2.gz GWBMOZVCUPLRIM-JVWAILMASA-N 0 0 478.957 5.333 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002532898 554233227 /nfs/dbraw/zinc/23/32/27/554233227.db2.gz QDMQGSKYRLIXAP-UHFFFAOYSA-N 0 0 485.451 5.922 50 30 JKEARN O=C(Oc1cccc(/C=N/NC(=S)Nc2cccc(Cl)c2)c1)c1ccc(Cl)cc1Cl ZINC000002542687 554234057 /nfs/dbraw/zinc/23/40/57/554234057.db2.gz MDAQNFDQUFJWAF-BRJLIKDPSA-N 0 0 478.788 6.187 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccccc2)c1 ZINC000002542728 554234078 /nfs/dbraw/zinc/23/40/78/554234078.db2.gz LVZDTQZFRBIHOC-ZVHZXABRSA-N 0 0 468.376 5.297 50 30 JKEARN COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2cccc(C)c2)cc1 ZINC000002542611 554234144 /nfs/dbraw/zinc/23/41/44/554234144.db2.gz VXFUQWPHDZUDDN-AFUMVMLFSA-N 0 0 498.402 5.306 50 30 JKEARN COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OC(=O)c1ccccc1Cl ZINC000002543143 554234439 /nfs/dbraw/zinc/23/44/39/554234439.db2.gz SDHPGKWNPCORFP-DHRITJCHSA-N 0 0 457.914 5.027 50 30 JKEARN N#C[C@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1 ZINC000002549054 554235279 /nfs/dbraw/zinc/23/52/79/554235279.db2.gz QOLIGMGGCCDCOI-PKTZIBPZSA-N 0 0 478.806 8.464 50 30 JKEARN COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=S)NC2CCCCC2)cc1OC ZINC000002553568 554235678 /nfs/dbraw/zinc/23/56/78/554235678.db2.gz RWJOUIXCLCPVFQ-OGLMXYFKSA-N 0 0 491.613 5.207 50 30 JKEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1sc2ccccc2c1Cl ZINC000002553679 554235702 /nfs/dbraw/zinc/23/57/02/554235702.db2.gz BEQXLDWJSBXKLJ-AFUMVMLFSA-N 0 0 465.987 6.094 50 30 JKEARN O=C(Oc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1)c1ccc(Br)cc1 ZINC000002553674 554235724 /nfs/dbraw/zinc/23/57/24/554235724.db2.gz MXXNMCBDNHKWDM-ZMOGYAJESA-N 0 0 488.794 5.642 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)NC2CCCCC2)c1 ZINC000002553379 554235726 /nfs/dbraw/zinc/23/57/26/554235726.db2.gz FDWSZWVCOGHPTK-ZVHZXABRSA-N 0 0 474.424 5.107 50 30 JKEARN CCOc1ccc([C@@]2(C(=O)O[C@H](C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1 ZINC000002558045 554236015 /nfs/dbraw/zinc/23/60/15/554236015.db2.gz CGTWCAVZZBLHQH-ILBGXUMGSA-N 0 0 482.363 6.501 50 30 in-vitro JKEARN CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(C)cc32)cc1 ZINC000002578238 554237653 /nfs/dbraw/zinc/23/76/53/554237653.db2.gz OOQIKPPBINGRIO-UHFFFAOYSA-N 0 0 493.647 8.071 50 30 JKEARN Cc1cc(C)cc(OCCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)c1 ZINC000002594247 554239304 /nfs/dbraw/zinc/23/93/04/554239304.db2.gz LCTDXKLFRNLQPT-OGLMXYFKSA-N 0 0 454.599 6.783 50 30 JKEARN Fc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000002597703 554239891 /nfs/dbraw/zinc/23/98/91/554239891.db2.gz QEYLDBGPMDPYSO-ZMOGYAJESA-N 0 0 458.356 5.488 50 30 JKEARN N#CCCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)c1ccc(F)cc1 ZINC000002623359 554247372 /nfs/dbraw/zinc/24/73/72/554247372.db2.gz CPVMWDBQSUTXGZ-UHFFFAOYSA-N 0 0 492.963 5.217 50 30 JKEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(F)ccc2C)c1 ZINC000002623612 554247729 /nfs/dbraw/zinc/24/77/29/554247729.db2.gz XHTIZKNIKHJUIU-UHFFFAOYSA-N 0 0 488.968 5.430 50 30 JKEARN Cc1cc(C)cc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c1 ZINC000002623916 554247939 /nfs/dbraw/zinc/24/79/39/554247939.db2.gz GHEGPSQFZZMGIX-UHFFFAOYSA-N 0 0 486.572 5.181 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)c1ccc(F)cc1 ZINC000002624646 554248746 /nfs/dbraw/zinc/24/87/46/554248746.db2.gz PKKKPUPUDCQXDO-UHFFFAOYSA-N 0 0 475.524 5.251 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 ZINC000002625532 554249333 /nfs/dbraw/zinc/24/93/33/554249333.db2.gz XUDQBSIWECTGEJ-UHFFFAOYSA-N 0 0 464.334 5.077 50 30 JKEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1 ZINC000002625937 554249686 /nfs/dbraw/zinc/24/96/86/554249686.db2.gz ZNDPILXYRXDATQ-JOCHJYFZSA-N 0 0 490.471 5.359 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002626000 554249820 /nfs/dbraw/zinc/24/98/20/554249820.db2.gz SACHNRARGBYJAD-UHFFFAOYSA-N 0 0 469.542 5.207 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)c2c[nH]c3ccccc32)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000002626836 554250298 /nfs/dbraw/zinc/25/02/98/554250298.db2.gz CATVEUIDKRCDMK-XMMPIXPASA-N 0 0 485.634 6.458 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Oc3ccccc3)c2)nnc1-c1cccc(C)c1 ZINC000002636990 554257633 /nfs/dbraw/zinc/25/76/33/554257633.db2.gz NZOJLUXIQBILKU-UHFFFAOYSA-N 0 0 456.571 5.963 50 30 JKEARN COc1ccc(NC(=O)c2ccc(NC(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1 ZINC000002637388 554257865 /nfs/dbraw/zinc/25/78/65/554257865.db2.gz QCEGDTJPFNJPAU-UHFFFAOYSA-N 0 0 477.520 5.504 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c1C ZINC000002665011 554278047 /nfs/dbraw/zinc/27/80/47/554278047.db2.gz ZNMDAJJPOOXKHI-UHFFFAOYSA-N 0 0 474.605 5.906 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc2c(c1)OCCO2 ZINC000002665237 554278318 /nfs/dbraw/zinc/27/83/18/554278318.db2.gz KFNLNEQHLKASFG-UHFFFAOYSA-N 0 0 499.592 5.456 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1(C(F)(F)F)Oc2ccccc2O1 ZINC000002725277 554311880 /nfs/dbraw/zinc/31/18/80/554311880.db2.gz LZRMZGSVQVXGNH-UHFFFAOYSA-N 0 0 460.252 5.533 50 30 JKEARN Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC(=S)Nc3sc4c(c3C#N)CCCC4)cc12 ZINC000002727080 554312968 /nfs/dbraw/zinc/31/29/68/554312968.db2.gz SJQCVTXAAGLJIV-UHFFFAOYSA-N 0 0 498.677 6.245 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000002727294 554313177 /nfs/dbraw/zinc/31/31/77/554313177.db2.gz MPWYBQIMDPLUOD-GAJHUEQPSA-N 0 0 472.006 5.343 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002727239 554313239 /nfs/dbraw/zinc/31/32/39/554313239.db2.gz XJKFCPGVVTYRBV-SBUREZEXSA-N 0 0 498.626 5.314 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)c1 ZINC000002729966 554314431 /nfs/dbraw/zinc/31/44/31/554314431.db2.gz MANFRULZLDJPJL-AOKXBXCXSA-N 0 0 463.990 5.809 50 30 JKEARN CCn1ncc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CC[C@H](C(C)(C)C)C3)c1C ZINC000002731731 554316148 /nfs/dbraw/zinc/31/61/48/554316148.db2.gz FMNNHNSMSSGZIG-TUCSVVMZSA-N 0 0 454.684 6.237 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1Cl ZINC000002731805 554316162 /nfs/dbraw/zinc/31/61/62/554316162.db2.gz AFGBAWUTJIXXJK-WAIKUNEKSA-N 0 0 488.074 6.059 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1Cl ZINC000002731802 554316175 /nfs/dbraw/zinc/31/61/75/554316175.db2.gz AFGBAWUTJIXXJK-HJPURHCSSA-N 0 0 488.074 6.059 50 30 JKEARN CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CC[C@@H](CC)C2 ZINC000002734422 554318436 /nfs/dbraw/zinc/31/84/36/554318436.db2.gz IWAYYUGVISMYCG-MRVPVSSYSA-N 0 0 499.395 5.846 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 ZINC000002735790 554319199 /nfs/dbraw/zinc/31/91/99/554319199.db2.gz FQMNALNNYUUORX-DEOSSOPVSA-N 0 0 489.996 5.959 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccc(Cl)cc3)nc3ccccc31)CCCCCC2 ZINC000002737785 554319955 /nfs/dbraw/zinc/31/99/55/554319955.db2.gz NQZUQWNBKSJATM-UHFFFAOYSA-N 0 0 472.013 7.400 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C\c2ccc(Br)s2)C(=O)N1c1ccccc1C ZINC000002738824 554320492 /nfs/dbraw/zinc/32/04/92/554320492.db2.gz WJDGIBWWDYAYEO-ZZSQQICMSA-N 0 0 469.429 6.936 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2ccc(Cl)cc2)c(C)s1 ZINC000002743908 554323005 /nfs/dbraw/zinc/32/30/05/554323005.db2.gz XKGPGYQMCZLKPW-DEOSSOPVSA-N 0 0 488.074 6.533 50 30 JKEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(N(CC)CC)cc2)cc1 ZINC000002745478 554323496 /nfs/dbraw/zinc/32/34/96/554323496.db2.gz AOHBFHSQILTTMI-SANMLTNESA-N 0 0 470.573 5.009 50 30 JKEARN COc1cccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)c1O ZINC000002745221 554323500 /nfs/dbraw/zinc/32/35/00/554323500.db2.gz BCJCRWMEZZYLTG-RFPIQIMSSA-N 0 0 458.583 6.443 50 30 JKEARN C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nc4c(s3)CCCC4)nc21 ZINC000002745922 554323827 /nfs/dbraw/zinc/32/38/27/554323827.db2.gz OKNRZYLOUDEUGZ-QGZVFWFLSA-N 0 0 464.620 5.010 50 30 JKEARN C=CCOc1ccccc1[C@H]1Nc2ccc(Br)cc2C(=O)N1c1cccc(OCC)c1 ZINC000002747446 554324899 /nfs/dbraw/zinc/32/48/99/554324899.db2.gz BNTHJVMLGPOOEF-DEOSSOPVSA-N 0 0 479.374 6.184 50 30 JKEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000002748145 554324999 /nfs/dbraw/zinc/32/49/99/554324999.db2.gz JDQZRMQKAYCYKO-UHFFFAOYSA-N 0 0 453.321 6.434 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)sc2C1 ZINC000002754372 554327687 /nfs/dbraw/zinc/32/76/87/554327687.db2.gz JONBRLMVIGJEDN-CQSZACIVSA-N 0 0 468.516 6.650 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@H](c1ccccc1)C[C@@H]3C(F)(F)F)CCCCC2 ZINC000002755749 554328234 /nfs/dbraw/zinc/32/82/34/554328234.db2.gz VIJBQJPCSSTIMP-AZUAARDMSA-N 0 0 485.535 5.998 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@@H](c1ccccc1)C[C@@H]3C(F)(F)F)CCCCC2 ZINC000002755748 554328248 /nfs/dbraw/zinc/32/82/48/554328248.db2.gz VIJBQJPCSSTIMP-UYAOXDASSA-N 0 0 485.535 5.998 50 30 JKEARN Clc1ccc(/C=C/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c(Cl)c1 ZINC000002756833 554328777 /nfs/dbraw/zinc/32/87/77/554328777.db2.gz CZWXBRRUPIJDKF-UJFSRXSUSA-N 0 0 472.169 7.980 50 30 JKEARN O=S1(=O)c2cc(/N=C/c3ccc(Cl)cc3)ccc2-c2ccc(/N=C/c3ccc(Cl)cc3)cc21 ZINC000002756908 554328787 /nfs/dbraw/zinc/32/87/87/554328787.db2.gz MVKJCVBYHYPXDG-CMNXJCJSSA-N 0 0 491.399 7.308 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000002757642 554329100 /nfs/dbraw/zinc/32/91/00/554329100.db2.gz QVUWQZMXUFMLOL-CRICUBBOSA-N 0 0 479.960 5.384 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000002757639 554329108 /nfs/dbraw/zinc/32/91/08/554329108.db2.gz QVUWQZMXUFMLOL-GKVSMKOHSA-N 0 0 479.960 5.384 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000002757634 554329111 /nfs/dbraw/zinc/32/91/11/554329111.db2.gz GOXPZNDMCLBCHX-HRFSGMKKSA-N 0 0 494.006 6.717 50 30 JKEARN CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002757643 554329172 /nfs/dbraw/zinc/32/91/72/554329172.db2.gz LONRDWDYTCXZQD-HSZRJFAPSA-N 0 0 486.450 6.319 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002757924 554329292 /nfs/dbraw/zinc/32/92/92/554329292.db2.gz ASLDUKCWEUMMEJ-OKDKDVNESA-N 0 0 484.423 6.697 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000002757671 554329332 /nfs/dbraw/zinc/32/93/32/554329332.db2.gz YWMRGRXXFRECTP-PZGXJGMVSA-N 0 0 481.592 6.163 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000002757661 554329362 /nfs/dbraw/zinc/32/93/62/554329362.db2.gz ALNREXGABLYHAY-RNWIMVQKSA-N 0 0 497.660 6.498 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br ZINC000002757956 554329664 /nfs/dbraw/zinc/32/96/64/554329664.db2.gz BQJATQCCSQGAMN-FQEVSTJZSA-N 0 0 478.452 5.349 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCC)cc1 ZINC000002758196 554329849 /nfs/dbraw/zinc/32/98/49/554329849.db2.gz QKYBTVQKLHFLMM-ZBLYBZFDSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002758283 554329878 /nfs/dbraw/zinc/32/98/78/554329878.db2.gz KUDCXPBHLVJKME-AVRWGWEMSA-N 0 0 479.960 5.384 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000002759085 554330474 /nfs/dbraw/zinc/33/04/74/554330474.db2.gz HFASIHFORJAONM-VWLOTQADSA-N 0 0 481.976 5.459 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]3c2cccs2)c1 ZINC000002758853 554330586 /nfs/dbraw/zinc/33/05/86/554330586.db2.gz KFLWWSXXKLGDLL-BCHFMIIMSA-N 0 0 481.614 5.087 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3nc4nc(C)cc(C(F)F)n4n3)sc2C1 ZINC000002768812 554335075 /nfs/dbraw/zinc/33/50/75/554335075.db2.gz LSAPOFWLVMXTTD-GFCCVEGCSA-N 0 0 458.538 5.097 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cnn4c3nc(-c3ccccc3)cc4C(F)F)sc2C1 ZINC000002769846 554335722 /nfs/dbraw/zinc/33/57/22/554335722.db2.gz MVMKGKGUUCYXDN-CYBMUJFWSA-N 0 0 463.513 5.644 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002771745 554336470 /nfs/dbraw/zinc/33/64/70/554336470.db2.gz HMVAZDRFVWTXGE-OSPHWJPCSA-N 0 0 497.638 5.135 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1Cl ZINC000002772029 554337126 /nfs/dbraw/zinc/33/71/26/554337126.db2.gz BFWSYKPRSBAJEF-MWTRTKDXSA-N 0 0 472.006 5.343 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1Cl ZINC000002772027 554337139 /nfs/dbraw/zinc/33/71/39/554337139.db2.gz BFWSYKPRSBAJEF-HJPURHCSSA-N 0 0 472.006 5.343 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000002772103 554337408 /nfs/dbraw/zinc/33/74/08/554337408.db2.gz LZZWMYKNAKCBNK-IERDGZPVSA-N 0 0 459.658 5.468 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1Cl ZINC000002772129 554337411 /nfs/dbraw/zinc/33/74/11/554337411.db2.gz UPHSNEKDYHGIRW-WXTAPIANSA-N 0 0 496.003 5.672 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000002772104 554337415 /nfs/dbraw/zinc/33/74/15/554337415.db2.gz LZZWMYKNAKCBNK-IIBYNOLFSA-N 0 0 459.658 5.468 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000002772097 554337418 /nfs/dbraw/zinc/33/74/18/554337418.db2.gz JVDDQTQUUNKEPX-KSFYIVLOSA-N 0 0 491.531 5.318 50 30 JKEARN Cc1sc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc32)c(C#N)c1-c1ccccc1 ZINC000002773497 554338072 /nfs/dbraw/zinc/33/80/72/554338072.db2.gz GBVXGTWUEXYSRO-UHFFFAOYSA-N 0 0 473.601 7.680 50 30 JKEARN CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCc1ccccc1Cl ZINC000002773806 554338136 /nfs/dbraw/zinc/33/81/36/554338136.db2.gz DLDFSKHIKQKQHZ-AREMUKBSSA-N 0 0 476.960 5.672 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(F)cc4)c3C#N)c3ccccc3n2)o1 ZINC000002773427 554338182 /nfs/dbraw/zinc/33/81/82/554338182.db2.gz WLBNLVJYDDRQFK-UHFFFAOYSA-N 0 0 467.525 7.103 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000002774578 554338457 /nfs/dbraw/zinc/33/84/57/554338457.db2.gz GFERLEUKPIMZMB-AREMUKBSSA-N 0 0 475.585 5.059 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002774594 554338497 /nfs/dbraw/zinc/33/84/97/554338497.db2.gz HMMAREBPFUATQM-BTYSJIOQSA-N 0 0 495.575 5.376 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000002775371 554338785 /nfs/dbraw/zinc/33/87/85/554338785.db2.gz DLIHXJVNVQFYOR-MUAVYFROSA-N 0 0 481.592 5.781 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000002775255 554338876 /nfs/dbraw/zinc/33/88/76/554338876.db2.gz BBLWDVJIXBQFOU-SANMLTNESA-N 0 0 477.626 5.530 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 ZINC000002775858 554339195 /nfs/dbraw/zinc/33/91/95/554339195.db2.gz URKCDUIUQVZMJP-NLFFAJNJSA-N 0 0 465.590 5.484 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F ZINC000002775565 554339206 /nfs/dbraw/zinc/33/92/06/554339206.db2.gz XNDIAJUPNYILCA-BCHFMIIMSA-N 0 0 495.616 5.492 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000002775878 554339533 /nfs/dbraw/zinc/33/95/33/554339533.db2.gz QCBVFVUXVRXABN-VWLOTQADSA-N 0 0 465.546 5.034 50 30 JKEARN 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CCOc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3OCC)cc2)cc1 ZINC000002854177 554381751 /nfs/dbraw/zinc/38/17/51/554381751.db2.gz AOBPBEWUYQKIDR-VDTYKYKFSA-N 0 0 462.593 7.576 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccccc2)cc1OC ZINC000002854036 554381783 /nfs/dbraw/zinc/38/17/83/554381783.db2.gz SXDNXKSVNLNHTJ-AREMUKBSSA-N 0 0 485.511 5.293 50 30 JKEARN C=CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(C)c(Cl)c1 ZINC000002859430 554386139 /nfs/dbraw/zinc/38/61/39/554386139.db2.gz GHVNLWJHYZBHBO-UHFFFAOYSA-N 0 0 482.034 6.094 50 30 aggregator JKEARN CCCCOc1ccc(Cl)cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 ZINC000002876963 554399109 /nfs/dbraw/zinc/39/91/09/554399109.db2.gz WPMVATMBRTYWGC-UHFFFAOYSA-N 0 0 470.053 6.834 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)sc2c1CCCC2 ZINC000002877758 554399692 /nfs/dbraw/zinc/39/96/92/554399692.db2.gz CGSJGCQPCPWOEI-UHFFFAOYSA-N 0 0 450.869 6.683 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(Br)c1)Nc1ccccc1-2 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O=C1/C(=C/c2ccc(OC(F)F)cc2)CN(Cc2ccccc2)C/C1=C/c1ccc(OC(F)F)cc1 ZINC000003209469 554431396 /nfs/dbraw/zinc/43/13/96/554431396.db2.gz BLILRASPJADENY-OQRYGUKSSA-N 0 0 497.488 6.441 50 30 JKEARN N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc32)c1 ZINC000003228988 554433983 /nfs/dbraw/zinc/43/39/83/554433983.db2.gz GICVSYWEZORPMJ-UHFFFAOYSA-N 0 0 473.435 5.170 50 30 JKEARN N#Cc1ccc(C(=O)O[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 ZINC000003237581 554435380 /nfs/dbraw/zinc/43/53/80/554435380.db2.gz AXIDDHALPWSATC-FQEVSTJZSA-N 0 0 458.823 5.767 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)c2cc(Br)ccc2Cl)sc2c1CCCCC2 ZINC000003248237 554436957 /nfs/dbraw/zinc/43/69/57/554436957.db2.gz FFIYRDUALSFWIV-UHFFFAOYSA-N 0 0 467.772 5.100 50 30 JKEARN COc1ccc(-c2oc(NC(=O)COC(=O)c3cccs3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000003270256 554440029 /nfs/dbraw/zinc/44/00/29/554440029.db2.gz YOLGWKXGIZTZBD-UHFFFAOYSA-N 0 0 488.521 5.359 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3cccc(OCc4ccccc4)c3)sc2C1 ZINC000003283450 554442712 /nfs/dbraw/zinc/44/27/12/554442712.db2.gz URXPAXNPQXUEIZ-QGZVFWFLSA-N 0 0 460.555 5.119 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2-c2ccccc2)cc1 ZINC000003291972 554444716 /nfs/dbraw/zinc/44/47/16/554444716.db2.gz YCPGYHGQKSAWBP-UHFFFAOYSA-N 0 0 475.599 5.224 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3F)n1C1CCCCC1)CCCC2 ZINC000003292791 554444935 /nfs/dbraw/zinc/44/49/35/554444935.db2.gz HUKYWEALDNDFFZ-UHFFFAOYSA-N 0 0 495.649 6.132 50 30 JKEARN N#Cc1c(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)sc2c1CCCCC2 ZINC000003319566 554450548 /nfs/dbraw/zinc/45/05/48/554450548.db2.gz FPFFQQKTAYSFMT-SFQUDFHCSA-N 0 0 468.625 5.734 50 30 JKEARN COc1cc(C(=O)OCC(=O)Nc2sccc2C#N)ccc1OCc1ccc(Cl)cc1Cl ZINC000003322758 554451187 /nfs/dbraw/zinc/45/11/87/554451187.db2.gz VWEBULNLFTVKLG-UHFFFAOYSA-N 0 0 491.352 5.310 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nn(-c4ccc(Cl)cc4)c(=S)s3)sc2C1 ZINC000003334290 554453390 /nfs/dbraw/zinc/45/33/90/554453390.db2.gz HSYPNYNIYYRLLF-NSHDSACASA-N 0 0 493.104 6.105 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(F)cc3)n1-c1ccccc1)CCCC2 ZINC000003340953 554454690 /nfs/dbraw/zinc/45/46/90/554454690.db2.gz KNFXBWSTWKXHLU-UHFFFAOYSA-N 0 0 489.601 5.616 50 30 JKEARN C[C@@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000003347392 554455496 /nfs/dbraw/zinc/45/54/96/554455496.db2.gz LOTOEFAUFRXGLE-QGZVFWFLSA-N 0 0 473.989 5.638 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 ZINC000003347163 554455553 /nfs/dbraw/zinc/45/55/53/554455553.db2.gz ZADQCKFISOMMJY-UHFFFAOYSA-N 0 0 463.946 5.386 50 30 JKEARN C[C@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000003347390 554455570 /nfs/dbraw/zinc/45/55/70/554455570.db2.gz LOTOEFAUFRXGLE-KRWDZBQOSA-N 0 0 473.989 5.638 50 30 JKEARN COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1C ZINC000003352166 554456811 /nfs/dbraw/zinc/45/68/11/554456811.db2.gz WNSYTBMUISQQSY-GOSISDBHSA-N 0 0 462.571 5.375 50 30 JKEARN CCCCCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(Cl)cc1 ZINC000003352598 554456838 /nfs/dbraw/zinc/45/68/38/554456838.db2.gz PMJIYHWBJZVDLX-UHFFFAOYSA-N 0 0 488.082 6.460 50 30 JKEARN Cc1c2ccc3ccccc3c2oc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000003361197 554458598 /nfs/dbraw/zinc/45/85/98/554458598.db2.gz DKLYRFKLMVFUSM-AWEZNQCLSA-N 0 0 458.539 5.748 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)sc2C1 ZINC000003441086 554464330 /nfs/dbraw/zinc/46/43/30/554464330.db2.gz QTSABOGDZFUMPS-HNNXBMFYSA-N 0 0 492.984 5.424 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1c(C)nn(-c3ccccc3)c1Cl)Nc1ccccc1-2 ZINC000003772517 554470562 /nfs/dbraw/zinc/47/05/62/554470562.db2.gz GCNPVFFCXSSQBL-OAQYLSRUSA-N 0 0 462.966 5.467 50 30 JKEARN COc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4N[C@@]32c2ccccc2)cc1 ZINC000003772527 554470563 /nfs/dbraw/zinc/47/05/63/554470563.db2.gz ZSIJEJZHEYXYCA-SSEXGKCCSA-N 0 0 473.532 5.413 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)cc1C ZINC000004089347 554472618 /nfs/dbraw/zinc/47/26/18/554472618.db2.gz FOQQMKPICGWUOT-GZCDXWOBSA-N 0 0 471.651 6.520 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc3ncccc23)N(CCc2ccccc2)C1=O ZINC000004089371 554472803 /nfs/dbraw/zinc/47/28/03/554472803.db2.gz UYNCEYVBDFGQGO-HGHKWBERSA-N 0 0 494.645 6.452 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc3ncccc3c2)N(CCc2ccccc2)C1=O ZINC000004089373 554472815 /nfs/dbraw/zinc/47/28/15/554472815.db2.gz PHOMBXLJRPJHFV-HGHKWBERSA-N 0 0 494.645 6.452 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2ccccc2O)N(CCc2ccccc2)C1=O ZINC000004091135 554473113 /nfs/dbraw/zinc/47/31/13/554473113.db2.gz WIOBZAZDYAGTAZ-SMTACHQSSA-N 0 0 494.041 6.262 50 30 JKEARN Cc1n[nH]c(C)c1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1CCc1ccccc1 ZINC000004091164 554473169 /nfs/dbraw/zinc/47/31/69/554473169.db2.gz AQORALFHHZSUBC-NPGCFZLRSA-N 0 0 496.061 5.897 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\S/C(=N\c2cccc(O)c2)N(CCc2ccccc2)C1=O ZINC000004091137 554473258 /nfs/dbraw/zinc/47/32/58/554473258.db2.gz YEDNRHMRCQJKKN-SMTACHQSSA-N 0 0 494.041 6.262 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000004097722 554473520 /nfs/dbraw/zinc/47/35/20/554473520.db2.gz ODSSDTBFHAYYMD-YOJQYFTNSA-N 0 0 468.766 8.596 50 30 biogenic,in-vitro JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4cccc(Cl)c4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004793461 554480341 /nfs/dbraw/zinc/48/03/41/554480341.db2.gz IUFHXINPUPOGCA-OAQYLSRUSA-N 0 0 492.044 6.225 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4cccc(C)c4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004793322 554480397 /nfs/dbraw/zinc/48/03/97/554480397.db2.gz HHAMSMGNIABUBM-QFIPXVFZSA-N 0 0 471.626 6.292 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3c(cc(OC)c(OC)c3OC)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004794443 554480833 /nfs/dbraw/zinc/48/08/33/554480833.db2.gz YDTKJYCLLPFUKF-QHCPKHFHSA-N 0 0 464.606 5.759 50 30 JKEARN COc1ccc(/C=C/C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000005401208 554490368 /nfs/dbraw/zinc/49/03/68/554490368.db2.gz WJCISLCNUJSZPH-FMIVXFBMSA-N 0 0 467.352 6.305 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000005918609 554495745 /nfs/dbraw/zinc/49/57/45/554495745.db2.gz HGXCCBGFQSLJOW-RUZDIDTESA-N 0 0 493.531 5.775 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000005919173 554496130 /nfs/dbraw/zinc/49/61/30/554496130.db2.gz VKJSTUYDRBXHQD-GKVSMKOHSA-N 0 0 473.525 5.170 50 30 JKEARN CCOc1ccc(CC(Nc2cccc(OC)c2)=C2C(=O)CC(C)(C)CC2=O)cc1OCC ZINC000005949393 554498591 /nfs/dbraw/zinc/49/85/91/554498591.db2.gz KNMVBPSEADYYGM-UHFFFAOYSA-N 0 0 451.563 5.360 50 30 JKEARN Cc1ccc(S(=O)(=O)Nc2ccc(/N=C/c3ccccc3)cc2-c2nc3ccccc3s2)cc1 ZINC000006023858 554500631 /nfs/dbraw/zinc/50/06/31/554500631.db2.gz ZUIQEBQEMHOOBS-MTDXEUNCSA-N 0 0 483.618 6.823 50 30 JKEARN CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1ccc([N+](=O)[O-])cc1O[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000006074270 554501899 /nfs/dbraw/zinc/50/18/99/554501899.db2.gz WVEIYUKEKGCXKP-DEOSSOPVSA-N 0 0 491.544 6.315 50 30 JKEARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 ZINC000006075548 554502533 /nfs/dbraw/zinc/50/25/33/554502533.db2.gz VHGSPYQCEZTKLU-UHFFFAOYSA-N 0 0 452.605 5.577 50 30 aggregator JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(Cl)cc1Cl ZINC000006077155 554502818 /nfs/dbraw/zinc/50/28/18/554502818.db2.gz WIHVVAMTJDUVLE-SANMLTNESA-N 0 0 491.418 7.446 50 30 JKEARN COc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 ZINC000006077126 554502858 /nfs/dbraw/zinc/50/28/58/554502858.db2.gz RKRWNVPAMMJTGW-LJAQVGFWSA-N 0 0 494.547 7.326 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)NC3CCCCC3)n2)cc1 ZINC000006090082 554504702 /nfs/dbraw/zinc/50/47/02/554504702.db2.gz UQFAEDQZDKYQSD-UHFFFAOYSA-N 0 0 471.626 6.227 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1 ZINC000006090094 554504740 /nfs/dbraw/zinc/50/47/40/554504740.db2.gz LHIUPILIZSXUSR-UHFFFAOYSA-N 0 0 479.605 6.725 50 30 JKEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000006143654 554509111 /nfs/dbraw/zinc/50/91/11/554509111.db2.gz SZTIPVBSKMLUSP-HNNXBMFYSA-N 0 0 464.418 5.779 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3ccc(Cl)cc3Cl)nc(NCc3ccco3)n2)cc1 ZINC000006156949 554513046 /nfs/dbraw/zinc/51/30/46/554513046.db2.gz RJWDYXAXLGGNNC-RPPGKUMJSA-N 0 0 484.347 5.582 50 30 JKEARN Cc1ccc(NC2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccccc3)C2=O)c(C)c1 ZINC000006161478 554513643 /nfs/dbraw/zinc/51/36/43/554513643.db2.gz OHIBVPZROVSFIE-UHFFFAOYSA-N 0 0 454.555 5.176 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)CCCC2 ZINC000006161649 554513648 /nfs/dbraw/zinc/51/36/48/554513648.db2.gz SDCMCOLCUHNMFB-UHFFFAOYSA-N 0 0 482.627 5.360 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3Cl)n2)cc1 ZINC000006181826 554515979 /nfs/dbraw/zinc/51/59/79/554515979.db2.gz UPDCMGPBZOFQOU-UHFFFAOYSA-N 0 0 477.895 6.032 50 30 JKEARN C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCCC2 ZINC000006182314 554516010 /nfs/dbraw/zinc/51/60/10/554516010.db2.gz KTYIWYQNVGSRQC-QGZVFWFLSA-N 0 0 474.029 6.222 50 30 JKEARN CCOc1ccc2cc(/C=C/C(=O)c3c(C)nc4ccc(Cl)cc4c3-c3ccccc3)c(=O)[nH]c2c1 ZINC000006197057 554519173 /nfs/dbraw/zinc/51/91/73/554519173.db2.gz OBGJLPGGQYVCGE-GXDHUFHOSA-N 0 0 494.978 7.000 50 30 JKEARN COc1cc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000006197049 554519202 /nfs/dbraw/zinc/51/92/02/554519202.db2.gz MECLGBRZOKGECQ-ROTAYESASA-N 0 0 490.559 6.236 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C)cc3)c2C#N)cc1OC ZINC000006245176 554521511 /nfs/dbraw/zinc/52/15/11/554521511.db2.gz AWODMPQVZUOSDQ-UHFFFAOYSA-N 0 0 495.604 6.344 50 30 JKEARN Cc1ccc(Nc2nc(=NN=Cc3ccco3)nc(N3CCC(Cc4ccccc4)CC3)[nH]2)cc1 ZINC000006245543 554521979 /nfs/dbraw/zinc/52/19/79/554521979.db2.gz LBPWQLVCIVVJEQ-TURZUDJPSA-N 0 0 467.577 5.422 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C)c(Cl)c3)n2)cc1 ZINC000006245817 554522300 /nfs/dbraw/zinc/52/23/00/554522300.db2.gz WCGZBGPAWMTZLA-UHFFFAOYSA-N 0 0 484.024 7.288 50 30 JKEARN COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ccccc3N2Cc2ccccc2)cc1 ZINC000006296699 554528153 /nfs/dbraw/zinc/52/81/53/554528153.db2.gz XEYZNRIUVYNJLO-OOOSNSGVSA-N 0 0 486.615 7.269 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(Br)c2)C1=O ZINC000006378670 554532482 /nfs/dbraw/zinc/53/24/82/554532482.db2.gz YXJQVWNAYDRRFG-ATVHPVEESA-N 0 0 460.349 5.001 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OCC ZINC000006355717 554532581 /nfs/dbraw/zinc/53/25/81/554532581.db2.gz OHCJDSHHOCUMRP-HSZRJFAPSA-N 0 0 465.502 5.147 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)nc(SCCO[C@@H]3CCCCO3)c2C#N)cc1 ZINC000006405862 554533636 /nfs/dbraw/zinc/53/36/36/554533636.db2.gz DWRVEMJZTOAVDU-HSZRJFAPSA-N 0 0 452.601 5.993 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SC[C@H]3COc4ccccc4O3)c2C#N)cc1 ZINC000006405875 554533680 /nfs/dbraw/zinc/53/36/80/554533680.db2.gz CJJPICIHEFSAJN-JOCHJYFZSA-N 0 0 466.562 6.228 50 30 JKEARN COCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1C#N ZINC000006428934 554535906 /nfs/dbraw/zinc/53/59/06/554535906.db2.gz JUKZEPGOLZXEBG-MRXNPFEDSA-N 0 0 468.648 5.223 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc(C)c2)cc1OC ZINC000006442936 554537266 /nfs/dbraw/zinc/53/72/66/554537266.db2.gz MJZRDBHSMXKXPL-DWACAAAGSA-N 0 0 489.612 5.573 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2C)cc1OC ZINC000006444597 554538874 /nfs/dbraw/zinc/53/88/74/554538874.db2.gz VSQCTXDQCRFSQZ-LYZGTLIUSA-N 0 0 489.612 5.573 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2C)cc1OC ZINC000006444566 554538986 /nfs/dbraw/zinc/53/89/86/554538986.db2.gz JMUZRNSKQDNQKI-HRFSGMKKSA-N 0 0 475.585 5.325 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000006457318 554541457 /nfs/dbraw/zinc/54/14/57/554541457.db2.gz CBDXXHGBHMYGCC-VWLOTQADSA-N 0 0 482.561 5.501 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccccn3)nc3ccccc31)C[C@H](c1ccccc1)CC2 ZINC000006457421 554541716 /nfs/dbraw/zinc/54/17/16/554541716.db2.gz HHJOFKQNOOFJJI-HXUWFJFHSA-N 0 0 486.600 6.755 50 30 JKEARN Brc1cccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000006473837 554543687 /nfs/dbraw/zinc/54/36/87/554543687.db2.gz SHZIJFSDEHJCLE-BUVRLJJBSA-N 0 0 460.339 5.567 50 30 JKEARN COc1ccc(/C=N/Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1 ZINC000006924757 554562230 /nfs/dbraw/zinc/56/22/30/554562230.db2.gz RSXUZEVJNLYEKC-LSHDLFTRSA-N 0 0 456.321 5.134 50 30 JKEARN C=CCSc1nc2c(c(=O)n1Cc1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 ZINC000006973645 554562671 /nfs/dbraw/zinc/56/26/71/554562671.db2.gz QCMWVVSAYRZKJQ-UHFFFAOYSA-N 0 0 458.627 6.003 50 30 JKEARN CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O ZINC000008214635 554564094 /nfs/dbraw/zinc/56/40/94/554564094.db2.gz AHLBNYSZXLDEJQ-FWEHEUNISA-N 0 0 495.745 6.882 50 30 fda JKEARN O=C1/C(=C/c2ccc(-c3cccc(Cl)c3)o2)CCC/C1=C\c1ccc(-c2cccc(Cl)c2)o1 ZINC000008383292 554566373 /nfs/dbraw/zinc/56/63/73/554566373.db2.gz LERAUHWLHDMHNX-NWILIBCHSA-N 0 0 475.371 8.733 50 30 JKEARN COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000008383411 554566440 /nfs/dbraw/zinc/56/64/40/554566440.db2.gz JOHDVGWIKHZKHB-YZSQISJMSA-N 0 0 453.538 5.760 50 30 JKEARN CCCCCCCCOc1ccc(-c2ccc(C3(O)CCC4(CC3)OCCO4)cc2F)cc1 ZINC000008383643 554566949 /nfs/dbraw/zinc/56/69/49/554566949.db2.gz CFWQATHJESFCAS-UHFFFAOYSA-N 0 0 456.598 6.737 50 30 JKEARN Cc1sc(N=NCc2ccc(OCc3ccc(Br)cc3)cc2)nc1-c1ccccc1 ZINC000008384719 554567753 /nfs/dbraw/zinc/56/77/53/554567753.db2.gz LNLNXNPZFKRSBO-CVKSISIWSA-N 0 0 478.415 6.906 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1ccc(F)cc1 ZINC000008384609 554567841 /nfs/dbraw/zinc/56/78/41/554567841.db2.gz DEOKWHXNDJTPLQ-BJUXRVGASA-N 0 0 452.338 5.279 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(C)c2)S/C1=N\c1ccc(Cl)cc1C(F)(F)F ZINC000008385277 554568437 /nfs/dbraw/zinc/56/84/37/554568437.db2.gz ILSINODHJVIBOF-IWTXQQRDSA-N 0 0 495.954 6.122 50 30 JKEARN CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000008385240 554568474 /nfs/dbraw/zinc/56/84/74/554568474.db2.gz LFTLBHJODOJHIJ-MHZLTWQESA-N 0 0 459.634 6.332 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2OCC)cc1 ZINC000008386245 554569151 /nfs/dbraw/zinc/56/91/51/554569151.db2.gz ASIGAFBTQDKAIF-UHFFFAOYSA-N 0 0 494.720 8.757 50 30 JKEARN COc1ccc(-c2csc(N=NC(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)n2)cc1 ZINC000008385938 554569165 /nfs/dbraw/zinc/56/91/65/554569165.db2.gz JUWBORLKTDTANB-UHFFFAOYSA-N 0 0 471.630 5.815 50 30 JKEARN O=C(C=Cc1ccc(Br)cc1)Oc1ccccc1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000008386080 554569178 /nfs/dbraw/zinc/56/91/78/554569178.db2.gz XBKIGYNCQTUPRO-DTAINRSBSA-N 0 0 466.291 5.422 50 30 JKEARN CCOC(=O)c1c(C)nc(SCC(=O)Nc2ccc(Cl)cc2)c(C#N)c1-c1ccc(OC)cc1 ZINC000008386862 554569832 /nfs/dbraw/zinc/56/98/32/554569832.db2.gz MYGSLRXQFXDZCW-UHFFFAOYSA-N 0 0 495.988 5.498 50 30 JKEARN CSC1=N/C(=N/c2ccc(C)c(Br)c2)C2(CCCCC2)N1c1cccc(C)c1 ZINC000008387273 554570267 /nfs/dbraw/zinc/57/02/67/554570267.db2.gz PDSQIGXRUKHCBA-NJNXFGOHSA-N 0 0 456.453 7.038 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O ZINC000008395882 554570518 /nfs/dbraw/zinc/57/05/18/554570518.db2.gz NNIRUSRERBFHJY-YVLHZVERSA-N 0 0 492.380 5.172 50 30 JKEARN CCc1ccc2c(c1)/C(=C1/S/C(=N\c3ccccc3C)N(c3ccccc3C)C1=O)C(=O)N2 ZINC000008396326 554571180 /nfs/dbraw/zinc/57/11/80/554571180.db2.gz JAYVGNZVBGZMJS-FBPNTZIXSA-N 0 0 453.567 5.997 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000008396385 554571201 /nfs/dbraw/zinc/57/12/01/554571201.db2.gz VEVLVIZKKNSZEO-HSZRJFAPSA-N 0 0 497.617 5.037 50 30 JKEARN O=c1nc(Nc2ccccc2)ccn1[C@H](/N=C(/Cl)c1ccccc1)C(Cl)(Cl)Cl ZINC000008397356 554572412 /nfs/dbraw/zinc/57/24/12/554572412.db2.gz OWWPVCCHSWEGEZ-GNYKCMPYSA-N 0 0 456.160 5.541 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)Nc1c2c(nc3c1CCCC3)CCC2 ZINC000008397409 554572459 /nfs/dbraw/zinc/57/24/59/554572459.db2.gz CISXBMHMTGKCIZ-UHFFFAOYSA-N 0 0 454.743 8.649 50 30 JKEARN O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCc2ccccc2)cc1OCc1ccccc1 ZINC000008398081 554572919 /nfs/dbraw/zinc/57/29/19/554572919.db2.gz PUVXQDUTIOUNKW-QGOAFFKASA-N 0 0 454.953 7.394 50 30 JKEARN CCCCCCCCOc1ccc(/N=C/C=N/c2ccc(OCCCCCCCC)cc2)cc1 ZINC000008398133 554573122 /nfs/dbraw/zinc/57/31/22/554573122.db2.gz PWCAFGKZDMKTKL-QBRCKEFASA-N 0 0 464.694 9.270 50 30 JKEARN CCCCCCCc1ccc(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)cc1 ZINC000008398414 554573308 /nfs/dbraw/zinc/57/33/08/554573308.db2.gz RLCMQAUGDLRWDU-UHFFFAOYSA-N 0 0 454.437 7.400 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCC ZINC000008398604 554573542 /nfs/dbraw/zinc/57/35/42/554573542.db2.gz QTQQHGWRKUOZFQ-UHFFFAOYSA-N 0 0 478.747 6.797 50 30 JKEARN CCOc1ccc(/C=N/c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc2)c(O)c1 ZINC000008399585 554574742 /nfs/dbraw/zinc/57/47/42/554574742.db2.gz DSWGDKOWXNTTIL-GQCRFCPSSA-N 0 0 491.591 6.906 50 30 JKEARN N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc2c(c1-c1ccc(F)cc1)CCCC2 ZINC000008399478 554574749 /nfs/dbraw/zinc/57/47/49/554574749.db2.gz DUKMGLQEUQWPHP-UHFFFAOYSA-N 0 0 470.525 5.720 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000008400025 554575269 /nfs/dbraw/zinc/57/52/69/554575269.db2.gz LIHYSKAJVRXUJX-MMTVBGGISA-N 0 0 495.579 5.099 50 30 JKEARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc32)C1=O ZINC000008400707 554575922 /nfs/dbraw/zinc/57/59/22/554575922.db2.gz ZVDYCBBFROOIMI-PTZPRWATSA-N 0 0 486.549 5.278 50 30 JKEARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc32)C1=O ZINC000008400708 554575931 /nfs/dbraw/zinc/57/59/31/554575931.db2.gz ZVDYCBBFROOIMI-ZZQPOVDQSA-N 0 0 486.549 5.278 50 30 JKEARN CC(N=Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(Br)cc1 ZINC000008402088 554576405 /nfs/dbraw/zinc/57/64/05/554576405.db2.gz VEZLGPCJRIDZHA-SRZZPIQSSA-N 0 0 451.187 6.171 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(C(C)(C)C)s1 ZINC000008405655 554576721 /nfs/dbraw/zinc/57/67/21/554576721.db2.gz AFSIGRSBAYPHPW-JOCHJYFZSA-N 0 0 495.601 5.298 50 30 JKEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000008406638 554576945 /nfs/dbraw/zinc/57/69/45/554576945.db2.gz ZXALXMKIHDOGPR-FQEVSTJZSA-N 0 0 499.380 5.179 50 30 JKEARN O=C1/C(=C\c2ccc(O)c(Br)c2)S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000008408039 554577311 /nfs/dbraw/zinc/57/73/11/554577311.db2.gz NESOAEXYHGXFKE-LISDSOCTSA-N 0 0 465.372 5.959 50 30 JKEARN COc1ccc(-c2c3c(nc(SCC(=O)Nc4ccc(C)cc4)c2C#N)C(=O)c2ccccc2-3)cc1 ZINC000008411767 554577562 /nfs/dbraw/zinc/57/75/62/554577562.db2.gz UBZIZQVETHGKGP-UHFFFAOYSA-N 0 0 491.572 5.880 50 30 JKEARN CC(C)(C)[C@H]1CCc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c(C#N)cc2C1 ZINC000008412915 554577884 /nfs/dbraw/zinc/57/78/84/554577884.db2.gz LMRFMDCEWYQPNF-FQEVSTJZSA-N 0 0 485.678 7.026 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3C)n2)cc1 ZINC000008414340 554578310 /nfs/dbraw/zinc/57/83/10/554578310.db2.gz ZRBWSDBHLFMKLI-UHFFFAOYSA-N 0 0 491.922 6.340 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000008414884 554578375 /nfs/dbraw/zinc/57/83/75/554578375.db2.gz JDQQJSSROYNHOG-QFIPXVFZSA-N 0 0 456.920 5.861 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008414764 554578378 /nfs/dbraw/zinc/57/83/78/554578378.db2.gz DSVBMLRFNHTPJG-DEOSSOPVSA-N 0 0 464.537 5.086 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008415317 554578561 /nfs/dbraw/zinc/57/85/61/554578561.db2.gz UMUJQLOLXINPQS-XHCCPWGMSA-N 0 0 453.517 5.221 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008415320 554578585 /nfs/dbraw/zinc/57/85/85/554578585.db2.gz XCKVSQYTYXBRCS-DEOSSOPVSA-N 0 0 498.545 6.347 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000008415154 554578587 /nfs/dbraw/zinc/57/85/87/554578587.db2.gz BVDDTIIQSRXRCD-QFIPXVFZSA-N 0 0 486.490 5.329 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000008415300 554578596 /nfs/dbraw/zinc/57/85/96/554578596.db2.gz XITUULZIJCJTJI-OAQYLSRUSA-N 0 0 473.317 5.334 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008415466 554578735 /nfs/dbraw/zinc/57/87/35/554578735.db2.gz PXHCHIKOQWHYOY-NIYFSFCBSA-N 0 0 471.507 5.360 50 30 JKEARN N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccc(Cl)cc31)CCCCCC2 ZINC000008415720 554578768 /nfs/dbraw/zinc/57/87/68/554578768.db2.gz YDKUHBXISZKNJJ-UHFFFAOYSA-N 0 0 492.069 7.187 50 30 JKEARN Cc1cc(C)c(C#N)c(SCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)n1 ZINC000008415689 554578784 /nfs/dbraw/zinc/57/87/84/554578784.db2.gz FQOBRNHAXUHRPJ-UHFFFAOYSA-N 0 0 471.529 6.511 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc(-c2cccs2)cc1C(F)(F)F ZINC000008416410 554578979 /nfs/dbraw/zinc/57/89/79/554578979.db2.gz ZESFOOITRXHAHG-UHFFFAOYSA-N 0 0 487.450 6.450 50 30 JKEARN CC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C(=O)Nc1ccc2ccccc2c1 ZINC000008416619 554579016 /nfs/dbraw/zinc/57/90/16/554579016.db2.gz ATEADUCYMUCBPU-DEOSSOPVSA-N 0 0 491.538 7.302 50 30 JKEARN CC[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N[C@@H](C)c1ccccc1 ZINC000008416651 554579135 /nfs/dbraw/zinc/57/91/35/554579135.db2.gz GXROUVJVOPFJKS-LIRRHRJNSA-N 0 0 475.561 6.449 50 30 JKEARN CC[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N)C(=O)Nc1ccccc1C#N ZINC000008416687 554579218 /nfs/dbraw/zinc/57/92/18/554579218.db2.gz BTOKMSKMCRPYEI-MUUNZHRXSA-N 0 0 488.616 6.977 50 30 JKEARN CCCCCOc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000008424630 554579667 /nfs/dbraw/zinc/57/96/67/554579667.db2.gz NUGJYGDYNKIDKI-YCNYHXFESA-N 0 0 482.628 5.503 50 30 JKEARN CCCCCCCCCCn1c(SCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008426365 554581308 /nfs/dbraw/zinc/58/13/08/554581308.db2.gz WBCNTIDUOFALIS-UHFFFAOYSA-N 0 0 450.693 6.017 50 30 JKEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2CC)cc1 ZINC000008426784 554582015 /nfs/dbraw/zinc/58/20/15/554582015.db2.gz KDGLADFQMVHVDZ-HOPLIYESSA-N 0 0 497.951 5.233 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000008426787 554582234 /nfs/dbraw/zinc/58/22/34/554582234.db2.gz HOUSPCKRYABFGE-LECRTAGSSA-N 0 0 481.952 5.452 50 30 JKEARN CC(C)CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(F)cc1 ZINC000008426789 554582259 /nfs/dbraw/zinc/58/22/59/554582259.db2.gz DOQNULAAVYUFKO-TYPSIBJGSA-N 0 0 499.942 5.610 50 30 JKEARN O=C(Nc1cnc2ccccc2c1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000008427301 554582504 /nfs/dbraw/zinc/58/25/04/554582504.db2.gz MVQGOFUJOQVOLF-UHFFFAOYSA-N 0 0 452.223 5.072 50 30 JKEARN Cc1ccc(C(=O)[C@H]2[C@H](c3cccc4ccccc43)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)c(C)c1 ZINC000008427480 554582658 /nfs/dbraw/zinc/58/26/58/554582658.db2.gz HAGQLACILYBALF-MJSOWUPRSA-N 0 0 479.583 6.741 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000008427336 554582717 /nfs/dbraw/zinc/58/27/17/554582717.db2.gz VHHUAHNLOIAENO-NLDZOOGBSA-N 0 0 451.529 6.124 50 30 JKEARN Clc1ccc(CN=Nc2nc(-c3ccc(I)cc3)cs2)c(Cl)c1 ZINC000008427622 554582919 /nfs/dbraw/zinc/58/29/19/554582919.db2.gz YFJFEKQTEVLBHW-DNTJNYDQSA-N 0 0 474.154 6.168 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)s2)cc(OC)c1OC ZINC000008430574 554583659 /nfs/dbraw/zinc/58/36/59/554583659.db2.gz RIIMHZMWODZTGR-AKJBCIBTSA-N 0 0 476.598 6.062 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@@H]2c1ccc(F)cc1 ZINC000008431715 554584734 /nfs/dbraw/zinc/58/47/34/554584734.db2.gz IFXIURRFLOXDPW-MUUNZHRXSA-N 0 0 488.990 6.865 50 30 JKEARN N#Cc1c(SCC(=O)c2cc3ccccc3oc2=O)nc(-c2cccs2)cc1C(F)(F)F ZINC000008431778 554584747 /nfs/dbraw/zinc/58/47/47/554584747.db2.gz IMMDCRZRQMMJAF-UHFFFAOYSA-N 0 0 472.469 5.782 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(sc3nc(N/N=C/c4ccccc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000008431851 554585080 /nfs/dbraw/zinc/58/50/80/554585080.db2.gz FPRHXMMPPWQUSZ-WKTMJKCCSA-N 0 0 456.615 6.044 50 30 JKEARN CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000008432128 554585339 /nfs/dbraw/zinc/58/53/39/554585339.db2.gz HGTZGUAMVXEBHW-XMMPIXPASA-N 0 0 486.534 6.571 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(sc3nc(N/N=C/c4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000008432326 554585671 /nfs/dbraw/zinc/58/56/71/554585671.db2.gz FIOAYULSOWEPRO-IUUQDGFPSA-N 0 0 474.605 6.183 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3 ZINC000008432257 554585717 /nfs/dbraw/zinc/58/57/17/554585717.db2.gz ZPHGNOBNHWHQNH-UHFFFAOYSA-N 0 0 456.677 6.787 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000008432441 554585722 /nfs/dbraw/zinc/58/57/22/554585722.db2.gz BLEIHOSZQDGZHM-PBBNMVCDSA-N 0 0 455.577 6.651 50 30 JKEARN CCCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000008432516 554585802 /nfs/dbraw/zinc/58/58/02/554585802.db2.gz JOKLTBFCQNKXMC-MHZLTWQESA-N 0 0 460.618 6.665 50 30 JKEARN CCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000008432514 554585863 /nfs/dbraw/zinc/58/58/63/554585863.db2.gz JOKLTBFCQNKXMC-HHHXNRCGSA-N 0 0 460.618 6.665 50 30 JKEARN CCCCCCCCCCCCCCCCNc1c2ccccc2nc2c1C(=O)CC(C)(C)C2 ZINC000008434988 554587024 /nfs/dbraw/zinc/58/70/24/554587024.db2.gz ZEOCANWTNWTFAY-UHFFFAOYSA-N 0 0 464.738 9.283 50 30 JKEARN C(=NN=c1cc(N2CCCCCC2)[nH]c(N2CCCCCC2)n1)c1c2ccccc2cc2ccccc21 ZINC000008435297 554587488 /nfs/dbraw/zinc/58/74/88/554587488.db2.gz QKMWEZPWKXUMBF-AWSUPERCSA-N 0 0 492.671 6.990 50 30 JKEARN COc1cc(C(=O)/C(=C/c2ccc(C(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000008437056 554587997 /nfs/dbraw/zinc/58/79/97/554587997.db2.gz BQFYBXGLAUOZNG-STZFKDTASA-N 0 0 457.526 6.401 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccc(C)cc1 ZINC000008437406 554588230 /nfs/dbraw/zinc/58/82/30/554588230.db2.gz PPDJPXSHEHYVDM-RUZDIDTESA-N 0 0 451.522 5.315 50 30 JKEARN COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(/N=C/c3cc(Cl)ccc3O)n2)cc1 ZINC000008437370 554588249 /nfs/dbraw/zinc/58/82/49/554588249.db2.gz YLAFTIJRPRWAON-UUYAOZHUSA-N 0 0 499.785 6.857 50 30 JKEARN C=CCOc1c(Cl)cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OCC ZINC000008437424 554588418 /nfs/dbraw/zinc/58/84/18/554588418.db2.gz HLOAVQWXGSVHFK-OAQYLSRUSA-N 0 0 465.933 5.045 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(N(CC)CC)cc2OC)C1=O ZINC000008438418 554589399 /nfs/dbraw/zinc/58/93/99/554589399.db2.gz VUICROGKRHGOTQ-JCMHNJIXSA-N 0 0 482.602 5.094 50 30 JKEARN Cn1c2ccccc2c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1-c1ccccc1 ZINC000008438419 554589402 /nfs/dbraw/zinc/58/94/02/554589402.db2.gz BFDNQHGNRKUPAO-JGCGQSQUSA-N 0 0 482.627 8.308 50 30 JKEARN C=CCOc1ccc(C=C2SC(Nc3ccc(CC)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000008438411 554589403 /nfs/dbraw/zinc/58/94/03/554589403.db2.gz NWBACMGENDBFII-QJOMJCCJSA-N 0 0 479.598 5.756 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(Sc3ccccc3)o2)C1=O ZINC000008438409 554589413 /nfs/dbraw/zinc/58/94/13/554589413.db2.gz XCLLUAMKYOCRBW-HKWRFOASSA-N 0 0 479.579 5.983 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000008438446 554589539 /nfs/dbraw/zinc/58/95/39/554589539.db2.gz OQNAIROPSIKTKL-ULJHMMPZSA-N 0 0 487.577 5.818 50 30 JKEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)C(=O)N2C)cc1 ZINC000008438914 554589931 /nfs/dbraw/zinc/58/99/31/554589931.db2.gz CSOQHJDFKDKUQQ-USPLRNBBSA-N 0 0 488.613 5.181 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(N(CC)CC)cc3OCC)C(=O)N2C)cc1 ZINC000008438929 554590128 /nfs/dbraw/zinc/59/01/28/554590128.db2.gz DEQJALPXGUUJSJ-MAELQIJGSA-N 0 0 481.618 5.342 50 30 JKEARN Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 ZINC000008439125 554590471 /nfs/dbraw/zinc/59/04/71/554590471.db2.gz ODNWSIZCIOAJLP-SLEBQGDGSA-N 0 0 461.608 5.971 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)c2C#N)cc1 ZINC000008439960 554591040 /nfs/dbraw/zinc/59/10/40/554591040.db2.gz JRCUJICKQHTINU-UHFFFAOYSA-N 0 0 493.632 6.952 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc(Cl)c3)n2)cc1 ZINC000008439968 554591082 /nfs/dbraw/zinc/59/10/82/554591082.db2.gz BQUGATYBXPKOJG-UHFFFAOYSA-N 0 0 469.997 6.980 50 30 JKEARN Cc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008440350 554591129 /nfs/dbraw/zinc/59/11/29/554591129.db2.gz MKQPMSSHPAPOFL-NRFANRHFSA-N 0 0 492.044 6.225 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000008441573 554591505 /nfs/dbraw/zinc/59/15/05/554591505.db2.gz QMCOEIRILVZNDN-VWLOTQADSA-N 0 0 489.524 5.008 50 30 JKEARN CCCCCCCOc1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC ZINC000008442480 554592140 /nfs/dbraw/zinc/59/21/40/554592140.db2.gz ZWCIFJBKTSICOT-JLPGSUDCSA-N 0 0 450.604 5.432 50 30 JKEARN Fc1ccc(Nc2nc(N=NCc3ccc(-c4cccc(Cl)c4)o3)nc(N3CCCCC3)n2)cc1 ZINC000008443297 554592930 /nfs/dbraw/zinc/59/29/30/554592930.db2.gz ZVKIXFOBIXHTHR-LQKURTRISA-N 0 0 491.958 6.104 50 30 JKEARN CCCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 ZINC000008443883 554593315 /nfs/dbraw/zinc/59/33/15/554593315.db2.gz SZPZENFVPMQHFL-DEOSSOPVSA-N 0 0 486.534 6.571 50 30 JKEARN CCCCOc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CC)cc1 ZINC000008444099 554593379 /nfs/dbraw/zinc/59/33/79/554593379.db2.gz CPOREFAOAACNOT-NRUKRWIHSA-N 0 0 494.635 7.176 50 30 JKEARN CCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)cc1)C2 ZINC000008444069 554593385 /nfs/dbraw/zinc/59/33/85/554593385.db2.gz WIJPZTBAKJNEFB-ACSYHNTCSA-N 0 0 454.570 6.464 50 30 JKEARN CCOc1cc(/C=C2\CCC/C(=C/c3ccc(OC(C)C)c(OCC)c3)C2=O)ccc1OC(C)C ZINC000008444055 554593393 /nfs/dbraw/zinc/59/33/93/554593393.db2.gz KRFCZHAAUFBNQD-DRPBVWSQSA-N 0 0 478.629 7.278 50 30 JKEARN CC1=CC[C@@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2C[C@@H]2CC=C(C)C2(C)C)C1(C)C ZINC000008444128 554593449 /nfs/dbraw/zinc/59/34/49/554593449.db2.gz KPUWTCIJZQUNEE-ZSSGZPPESA-N 0 0 464.610 6.539 50 30 JKEARN O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1coc3ccccc3c1=O)Nc1ccccc1N2 ZINC000008444235 554593792 /nfs/dbraw/zinc/59/37/92/554593792.db2.gz BLAJZVJXURSIER-OQRWROFFSA-N 0 0 468.940 6.426 50 30 JKEARN CCOc1cc(/C=C2\CC/C(=C\c3cc(Cl)c(OC)c(OCC)c3)C2=O)cc(Cl)c1OC ZINC000008444334 554593803 /nfs/dbraw/zinc/59/38/03/554593803.db2.gz NWHJSFVYKKQPEA-BEQMOXJMSA-N 0 0 477.384 6.638 50 30 JKEARN O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@H](c1coc3ccccc3c1=O)Nc1ccccc1N2 ZINC000008444239 554593855 /nfs/dbraw/zinc/59/38/55/554593855.db2.gz BLAJZVJXURSIER-JWIGPWBQSA-N 0 0 468.940 6.426 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000008444473 554594177 /nfs/dbraw/zinc/59/41/77/554594177.db2.gz MLCHTFAJBQCRSH-AREMUKBSSA-N 0 0 467.525 6.048 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1Cl ZINC000008445786 554595222 /nfs/dbraw/zinc/59/52/22/554595222.db2.gz BNWCWONFJOMOHG-UHFFFAOYSA-N 0 0 469.997 6.980 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)OC(C)C)n2)cc1 ZINC000008445813 554595270 /nfs/dbraw/zinc/59/52/70/554595270.db2.gz HZOCGZAATFJEGB-UHFFFAOYSA-N 0 0 452.963 5.993 50 30 JKEARN COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCC(=O)OC2CCCCC2)c1C#N ZINC000008446056 554595404 /nfs/dbraw/zinc/59/54/04/554595404.db2.gz NZDBAMBGLFLZQQ-UHFFFAOYSA-N 0 0 472.610 6.572 50 30 JKEARN CCCCCCCCS(=O)(=O)CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N ZINC000008448446 554595636 /nfs/dbraw/zinc/59/56/36/554595636.db2.gz YBOBLKCBTHAHFE-UHFFFAOYSA-N 0 0 492.710 7.155 50 30 JKEARN CCCCCCCC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc(OCc2ccccc2)cc1 ZINC000008448958 554596054 /nfs/dbraw/zinc/59/60/54/554596054.db2.gz HGQIOTRXVHWZQR-UHFFFAOYSA-N 0 0 484.596 6.213 50 30 JKEARN Cc1cc(C)c(C#N)c(SCC(=O)N2N=C3c4ccccc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)n1 ZINC000008450695 554596644 /nfs/dbraw/zinc/59/66/44/554596644.db2.gz ZCFNOLRWMIGGPN-NVQXNPDNSA-N 0 0 470.573 5.352 50 30 JKEARN CC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000008451016 554596850 /nfs/dbraw/zinc/59/68/50/554596850.db2.gz XWSWFCXSEXKTCE-MRXNPFEDSA-N 0 0 479.646 6.703 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(-c3ccsc3)c2C#N)cc1OC ZINC000008451150 554597024 /nfs/dbraw/zinc/59/70/24/554597024.db2.gz DNJLEVJDKDIJHT-UHFFFAOYSA-N 0 0 493.635 6.158 50 30 JKEARN Cc1cc(-c2cccs2)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000008451111 554597040 /nfs/dbraw/zinc/59/70/40/554597040.db2.gz SGLCBDVRQFZCTR-UHFFFAOYSA-N 0 0 450.614 5.533 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)cc(-c3cccs3)c1C#N)CCCC2 ZINC000008451108 554597059 /nfs/dbraw/zinc/59/70/59/554597059.db2.gz OWADIFASCPQTAU-UHFFFAOYSA-N 0 0 497.667 5.838 50 30 JKEARN Cc1cc(Br)ccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCCC2 ZINC000008451261 554597288 /nfs/dbraw/zinc/59/72/88/554597288.db2.gz HHMJGSMJQGTAJA-UHFFFAOYSA-N 0 0 498.368 6.043 50 30 JKEARN COC(=O)C1=C(SCc2ccc(F)cc2)SC(=C2C(=O)CC(c3ccccc3)CC2=O)S1 ZINC000008453547 554599254 /nfs/dbraw/zinc/59/92/54/554599254.db2.gz MYDFPSSPXBAJRT-UHFFFAOYSA-N 0 0 486.611 5.808 50 30 JKEARN COC(=O)C1=C(SCc2cccc(C)c2)SC(=C2C(=O)CC(c3ccccc3)CC2=O)S1 ZINC000008453545 554599281 /nfs/dbraw/zinc/59/92/81/554599281.db2.gz IXUVOPGVIGHESE-UHFFFAOYSA-N 0 0 482.648 5.978 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cc4c(cc3Cl)OCO4)c2C#N)cc1 ZINC000008456005 554600244 /nfs/dbraw/zinc/60/02/44/554600244.db2.gz WHAKXOCAQXQIER-UHFFFAOYSA-N 0 0 478.879 6.322 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008738393 554639815 /nfs/dbraw/zinc/63/98/15/554639815.db2.gz AWWVYLLSOMZOQN-HXUWFJFHSA-N 0 0 457.288 5.306 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000008738657 554640248 /nfs/dbraw/zinc/64/02/48/554640248.db2.gz SOPAJFCEGPUXHE-NRFANRHFSA-N 0 0 476.579 5.712 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccco3)sc2c1 ZINC000008738707 554640348 /nfs/dbraw/zinc/64/03/48/554640348.db2.gz UOMSWLZAIKYYLV-OAQYLSRUSA-N 0 0 460.511 5.243 50 30 JKEARN O=C(Nc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000008738869 554640646 /nfs/dbraw/zinc/64/06/46/554640646.db2.gz YNIIXFKTPVZUED-HZYJKNPPSA-N 0 0 480.387 5.614 50 30 JKEARN C=CCOc1ccccc1/C=C1/SC(N2CCN(c3ccc(C)c(Cl)c3)CC2)=NC1=O ZINC000008738891 554640695 /nfs/dbraw/zinc/64/06/95/554640695.db2.gz YUUBALUVTGESIQ-PXLXIMEGSA-N 0 0 453.995 5.006 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)c2ccccc2Br)c1 ZINC000008739627 554641541 /nfs/dbraw/zinc/64/15/41/554641541.db2.gz BAWJFNWTVCOOTA-SDNWHVSQSA-N 0 0 467.315 5.582 50 30 JKEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000008740496 554642671 /nfs/dbraw/zinc/64/26/71/554642671.db2.gz JYEJWPXOGQCXCE-DEOSSOPVSA-N 0 0 468.534 5.714 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008740829 554642830 /nfs/dbraw/zinc/64/28/30/554642830.db2.gz YUDKKBPKUNRZSP-VWLOTQADSA-N 0 0 470.569 5.556 50 30 JKEARN CCOC(=O)c1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000008741536 554643985 /nfs/dbraw/zinc/64/39/85/554643985.db2.gz WRKGYNSHOUAKIR-RIACQAHJSA-N 0 0 473.554 5.028 50 30 JKEARN O=C1CCCC2=Nc3nc(-c4ccccc4Cl)nn3[C@@H](c3cccc(OCc4ccccc4)c3)C12 ZINC000008741853 554644536 /nfs/dbraw/zinc/64/45/36/554644536.db2.gz WKFRNKRAZYBGNX-SANMLTNESA-N 0 0 482.971 6.200 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008744048 554646851 /nfs/dbraw/zinc/64/68/51/554646851.db2.gz LNJFLFJRPFAYPT-HSZRJFAPSA-N 0 0 488.565 5.942 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000008744151 554647097 /nfs/dbraw/zinc/64/70/97/554647097.db2.gz POIKRWZSGFGAGL-QHCPKHFHSA-N 0 0 470.550 5.650 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2OCc2ccccc2Cl)[C@@H]1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000008747779 554650671 /nfs/dbraw/zinc/65/06/71/554650671.db2.gz RVKXCMFBIQAVFU-RBCPHKCBSA-N 0 0 471.000 6.451 50 30 JKEARN C=CCN(C(=O)CSc1nnc(-c2ccc(OC)cc2OC)o1)c1nc(-c2ccccc2)cs1 ZINC000008750215 554652508 /nfs/dbraw/zinc/65/25/08/554652508.db2.gz RYOUQHLLVJVROQ-UHFFFAOYSA-N 0 0 494.598 5.189 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccccc2F)cc1 ZINC000008753368 554655096 /nfs/dbraw/zinc/65/50/96/554655096.db2.gz QHUNUSHHAVPZPI-HFJWLAOPSA-N 0 0 494.488 6.597 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(OC)c1 ZINC000008754711 554656372 /nfs/dbraw/zinc/65/63/72/554656372.db2.gz FNCIVXAIEUZEDM-XMMPIXPASA-N 0 0 481.596 5.369 50 30 JKEARN COc1ccc2c(CCNC(=NC(=O)Nc3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758559 554660500 /nfs/dbraw/zinc/66/05/00/554660500.db2.gz PFKNRDJHRPUTAL-UHFFFAOYSA-N 0 0 491.983 5.069 50 30 JKEARN C=CCN(C(=O)c1cc(=O)c2ccccc2o1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000008762387 554662198 /nfs/dbraw/zinc/66/21/98/554662198.db2.gz OAOZOGOANKAGBA-UHFFFAOYSA-N 0 0 457.338 6.056 50 30 JKEARN Cc1ccc(/C=C/c2cc(/C=C\c3ccc(C)cc3)c(C#N)c(SCc3ccc(C)cc3)n2)cc1 ZINC000008763279 554663308 /nfs/dbraw/zinc/66/33/08/554663308.db2.gz BKXMVIDMLNPOEG-JQNBNMKOSA-N 0 0 472.657 8.512 50 30 JKEARN CSC1=N/C(=N\c2cccc(C(F)(F)F)c2)C2(CCCCC2)N1c1ccccc1Cl ZINC000008763989 554664429 /nfs/dbraw/zinc/66/44/29/554664429.db2.gz NXMJLDOOXXYLQJ-DIBXZPPDSA-N 0 0 451.945 7.331 50 30 JKEARN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1 ZINC000008764040 554664591 /nfs/dbraw/zinc/66/45/91/554664591.db2.gz YRMLPBZLKOKOKV-PYCFMQQDSA-N 0 0 463.628 5.177 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000008766747 554667288 /nfs/dbraw/zinc/66/72/88/554667288.db2.gz OBKLFTRSMQPSCU-OLILMLBXSA-N 0 0 486.999 6.659 50 30 JKEARN C(#Cc1ccc2c3ccc(C#Cc4ccccc4)cc3c3nc4ccccc4nc3c2c1)c1ccccc1 ZINC000008767300 554668031 /nfs/dbraw/zinc/66/80/31/554668031.db2.gz OFUXVNHMIAGLJP-UHFFFAOYSA-N 0 0 480.570 7.889 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc(-c3ccccc3)cc2c1=O ZINC000008769416 554669786 /nfs/dbraw/zinc/66/97/86/554669786.db2.gz IZAGQVAIKZBQLP-UHFFFAOYSA-N 0 0 475.595 5.244 50 30 JKEARN O=c1c2c(nc(N/N=C/c3ccncc3)n1Cc1ccccc1)-c1ccccc1CC21CCCC1 ZINC000008769192 554669808 /nfs/dbraw/zinc/66/98/08/554669808.db2.gz HYRHWISGCZAUED-ZCTHSVRISA-N 0 0 461.569 5.168 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000008775527 554673908 /nfs/dbraw/zinc/67/39/08/554673908.db2.gz VVPYPYXWGBINGJ-SANMLTNESA-N 0 0 466.537 5.306 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000008780556 554677487 /nfs/dbraw/zinc/67/74/87/554677487.db2.gz CKBGUPVTOQBLEU-FNZWTVRRSA-N 0 0 461.558 5.019 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000008780552 554677516 /nfs/dbraw/zinc/67/75/16/554677516.db2.gz XEPNWFBYCUCXIV-DWACAAAGSA-N 0 0 473.613 6.036 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000008780568 554677785 /nfs/dbraw/zinc/67/77/85/554677785.db2.gz ZNQICFGVZMWKEK-SIBVEZHUSA-N 0 0 496.003 5.290 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000008780589 554677795 /nfs/dbraw/zinc/67/77/95/554677795.db2.gz JLGVAXXRLWBVQB-XMMPIXPASA-N 0 0 487.662 5.384 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(F)c(Br)c1 ZINC000008781193 554678195 /nfs/dbraw/zinc/67/81/95/554678195.db2.gz XYAQDFFYTURSJZ-QFIPXVFZSA-N 0 0 450.351 6.942 50 30 JKEARN N#Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1[S@](=O)c1cccc(C(F)(F)F)c1 ZINC000008781513 554678437 /nfs/dbraw/zinc/67/84/37/554678437.db2.gz XSWLGZPYZXMTNQ-HKBQPEDESA-N 0 0 483.298 6.303 50 30 JKEARN O=C(N/C=N/OCc1c(Cl)cccc1Cl)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1 ZINC000008781463 554678464 /nfs/dbraw/zinc/67/84/64/554678464.db2.gz GRYMVVJSIVDJGP-UHFFFAOYSA-N 0 0 492.672 5.136 50 30 JKEARN CC(C)(C)c1ccc(S(=O)(=O)O/N=C2/CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000008781822 554678931 /nfs/dbraw/zinc/67/89/31/554678931.db2.gz GGTADLAAPJFJSF-FGLUDEAJSA-N 0 0 475.523 5.220 50 30 JKEARN Fc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2c(F)cccc2Cl)cc1 ZINC000008782027 554679100 /nfs/dbraw/zinc/67/91/00/554679100.db2.gz HKOIZFBHWVZPPJ-OZHJMBIRSA-N 0 0 466.742 7.650 50 30 JKEARN O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008782024 554679103 /nfs/dbraw/zinc/67/91/03/554679103.db2.gz NNNJJLNQQUWACO-QDNBCVPFSA-N 0 0 499.748 6.376 50 30 JKEARN O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000008782020 554679167 /nfs/dbraw/zinc/67/91/67/554679167.db2.gz ZHYQKTKADZNEFS-QDNBCVPFSA-N 0 0 454.751 6.467 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000008783649 554680479 /nfs/dbraw/zinc/68/04/79/554680479.db2.gz BAYOBGOREWWFFN-FSSWDIPSSA-N 0 0 460.375 5.466 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc(-c2cccs2)cc1-c1ccccc1 ZINC000008809557 554688454 /nfs/dbraw/zinc/68/84/54/554688454.db2.gz KZIBVFXHDCTNDG-UHFFFAOYSA-N 0 0 472.551 5.988 50 30 JKEARN N#Cc1c(SCCCC(=O)c2ccc(F)cc2)nc(-c2cccs2)cc1-c1ccc(Cl)cc1 ZINC000008809567 554688683 /nfs/dbraw/zinc/68/86/83/554688683.db2.gz PLFBMEREYSPHMT-UHFFFAOYSA-N 0 0 493.028 7.896 50 30 JKEARN N#Cc1c(SCc2ccc(Cl)c(Cl)c2)nc(-c2cccs2)cc1-c1ccc(F)cc1 ZINC000008809582 554688705 /nfs/dbraw/zinc/68/87/05/554688705.db2.gz HUIMBRJQWMUSDR-UHFFFAOYSA-N 0 0 471.409 8.087 50 30 JKEARN N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCc1ccc(Cl)c(Cl)c1 ZINC000008809605 554688706 /nfs/dbraw/zinc/68/87/06/554688706.db2.gz OSHZWTMHYUKMSV-UHFFFAOYSA-N 0 0 465.380 8.025 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1cccc(Br)c1 ZINC000008809602 554688715 /nfs/dbraw/zinc/68/87/15/554688715.db2.gz PCICUCWRBLRERL-UHFFFAOYSA-N 0 0 457.396 7.342 50 30 JKEARN CSC1=N/C(=N\c2cccc(C(F)(F)F)c2)C2(CCCCC2)N1c1cccc(C(F)(F)F)c1 ZINC000008809621 554688739 /nfs/dbraw/zinc/68/87/39/554688739.db2.gz JLHBZGRJSQZGGN-FSGOGVSDSA-N 0 0 485.497 7.696 50 30 JKEARN N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)Nc1nc2ccccc2s1 ZINC000008809740 554688908 /nfs/dbraw/zinc/68/89/08/554688908.db2.gz CJMCDNLVTSACPR-UHFFFAOYSA-N 0 0 496.592 6.767 50 30 JKEARN N#Cc1c(SCc2ccccn2)nc(-c2cccs2)cc1-c1ccc(Br)cc1 ZINC000008816228 554698091 /nfs/dbraw/zinc/69/80/91/554698091.db2.gz WCZBNZCLSNAOOL-UHFFFAOYSA-N 0 0 464.413 6.799 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008816751 554698834 /nfs/dbraw/zinc/69/88/34/554698834.db2.gz IDZFUROLCMFANG-OAQYLSRUSA-N 0 0 460.511 5.298 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000008816978 554699289 /nfs/dbraw/zinc/69/92/89/554699289.db2.gz BCAMHFMAOLQKDP-NRFANRHFSA-N 0 0 481.017 6.494 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008817077 554699557 /nfs/dbraw/zinc/69/95/57/554699557.db2.gz IIKHXSNVVTYXTO-HSZRJFAPSA-N 0 0 488.540 5.844 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2cccs2)cc1 ZINC000008817660 554700654 /nfs/dbraw/zinc/70/06/54/554700654.db2.gz YCNRLQPJOYYMIL-NZQKXSOJSA-N 0 0 467.388 6.318 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)cc1 ZINC000008818014 554701449 /nfs/dbraw/zinc/70/14/49/554701449.db2.gz LLPYKLYDGLONRV-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN CCOC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000008818291 554701907 /nfs/dbraw/zinc/70/19/07/554701907.db2.gz DMLWLGAVGHGTPZ-WEMUOSSPSA-N 0 0 457.559 5.324 50 30 JKEARN CCN(CC)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(C)=O)[C@@H]3c2ccco2)cc1 ZINC000008818282 554701977 /nfs/dbraw/zinc/70/19/77/554701977.db2.gz ORADDLQDUCYHLG-ONOMSOESSA-N 0 0 469.585 6.046 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(N(CC)CC)cc3)C2)[C@H]1c1ccco1 ZINC000008818345 554702198 /nfs/dbraw/zinc/70/21/98/554702198.db2.gz LFNSOXOCLMWLJJ-URAOTHONSA-N 0 0 483.612 6.436 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c(N)c(C(=O)NCCC3=CCCCC3)c3nc4ccccc4nc32)cc1 ZINC000008818456 554702387 /nfs/dbraw/zinc/70/23/87/554702387.db2.gz WSVOJTBYBKSRKB-HNSNBQBZSA-N 0 0 494.643 5.967 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccccc1OC ZINC000008825656 554714335 /nfs/dbraw/zinc/71/43/35/554714335.db2.gz FZFYPLBENONZNJ-ZDUSSCGKSA-N 0 0 496.942 5.931 50 30 JKEARN N#CCCN(C(=O)CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccccc1 ZINC000008833887 554731535 /nfs/dbraw/zinc/73/15/35/554731535.db2.gz KXYKNBOPHJFQBG-HFAHNTRXSA-N 0 0 461.612 5.171 50 30 JKEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCCCCC)c1NC(=O)c1ccccc1Cl ZINC000008836017 554735624 /nfs/dbraw/zinc/73/56/24/554735624.db2.gz JOYKOEAHBVKPNU-UHFFFAOYSA-N 0 0 476.964 6.023 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1C ZINC000008836570 554736658 /nfs/dbraw/zinc/73/66/58/554736658.db2.gz KLTYYCFISGDLFK-QFIPXVFZSA-N 0 0 483.351 5.484 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000008836686 554736776 /nfs/dbraw/zinc/73/67/76/554736776.db2.gz RWJOXEIBHHVSBE-HSZRJFAPSA-N 0 0 486.549 5.487 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008836966 554737331 /nfs/dbraw/zinc/73/73/31/554737331.db2.gz BSGWCFOABWIIMP-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN C=CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000008836982 554737354 /nfs/dbraw/zinc/73/73/54/554737354.db2.gz HQQNTUZRFYWGMZ-AZGAKELHSA-N 0 0 481.379 6.809 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000008837008 554737400 /nfs/dbraw/zinc/73/74/00/554737400.db2.gz HNJYOQBVIHECQM-QFIPXVFZSA-N 0 0 456.523 5.396 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000008837150 554737902 /nfs/dbraw/zinc/73/79/02/554737902.db2.gz JNSPBYUXOALHNZ-HSZRJFAPSA-N 0 0 486.549 5.487 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(N(CC)CC)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000008837315 554738072 /nfs/dbraw/zinc/73/80/72/554738072.db2.gz JRFBRYRZBPZUKH-BNHRFMORSA-N 0 0 493.651 6.843 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(CC)CC)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000008837316 554738090 /nfs/dbraw/zinc/73/80/90/554738090.db2.gz JRFBRYRZBPZUKH-QNLPTKCRSA-N 0 0 493.651 6.843 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000008837700 554738836 /nfs/dbraw/zinc/73/88/36/554738836.db2.gz SDSHIHUIWLWRAT-JOCHJYFZSA-N 0 0 458.514 5.835 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000008838187 554739534 /nfs/dbraw/zinc/73/95/34/554739534.db2.gz GADIZTJFGZBYSJ-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OCCCC)cc2)cc1 ZINC000008838122 554739630 /nfs/dbraw/zinc/73/96/30/554739630.db2.gz MRXBBHPIMNPLJM-YTMVLYRLSA-N 0 0 454.570 6.673 50 30 JKEARN CCN(CC)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2C2CCCCC2)cc1 ZINC000008843290 554740588 /nfs/dbraw/zinc/74/05/88/554740588.db2.gz QWDTWGRVMTWEJN-GZCDXWOBSA-N 0 0 492.714 6.840 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OC ZINC000008845568 554743147 /nfs/dbraw/zinc/74/31/47/554743147.db2.gz UIGUHBLDTBVMNS-SANMLTNESA-N 0 0 471.513 5.003 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC ZINC000008845565 554743194 /nfs/dbraw/zinc/74/31/94/554743194.db2.gz LSPYKOWDASTCPL-HHHXNRCGSA-N 0 0 485.540 5.393 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1cccc(F)c1 ZINC000008846347 554744640 /nfs/dbraw/zinc/74/46/40/554744640.db2.gz HJVDHUXLZCNWGS-GPNASLBKSA-N 0 0 496.626 7.615 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(C)cc3)C2)[C@@H]1c1ccco1 ZINC000008846342 554744699 /nfs/dbraw/zinc/74/46/99/554744699.db2.gz DPTZNFDKZZJSQT-RCRUUEGKSA-N 0 0 468.597 7.069 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000008846372 554744888 /nfs/dbraw/zinc/74/48/88/554744888.db2.gz VCPWUCVZNWDMFU-LAJDHHRJSA-N 0 0 488.343 5.488 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)cc1Br ZINC000008846473 554745118 /nfs/dbraw/zinc/74/51/18/554745118.db2.gz YMYQXAWEONPRSG-NRFANRHFSA-N 0 0 466.306 5.680 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000008846686 554745515 /nfs/dbraw/zinc/74/55/15/554745515.db2.gz SPBXQVBPCRIHDQ-NDEPHWFRSA-N 0 0 491.462 7.853 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000008846692 554745523 /nfs/dbraw/zinc/74/55/23/554745523.db2.gz TURWHGHIEWYKLD-YEBMWUKDSA-N 0 0 461.499 5.365 50 30 JKEARN COc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000008854493 554749985 /nfs/dbraw/zinc/74/99/85/554749985.db2.gz TXCISFRNGOMHIN-ZIOPAAQOSA-N 0 0 450.575 6.213 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000008855019 554750532 /nfs/dbraw/zinc/75/05/32/554750532.db2.gz CXSWLZDCNLFVNP-GYCJOSAFSA-N 0 0 455.645 5.933 50 30 JKEARN Cc1ccc2occ([C@@H]3C(C(=O)OCCc4ccccc4)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000008854966 554750552 /nfs/dbraw/zinc/75/05/52/554750552.db2.gz IXKFSBNKDQVWAY-HHHXNRCGSA-N 0 0 497.591 5.491 50 30 JKEARN Clc1ccc(CSc2nc3sccn3c2/C=N/OCc2c(Cl)cccc2Cl)cc1 ZINC000008855343 554750972 /nfs/dbraw/zinc/75/09/72/554750972.db2.gz KGPODUNZFYYIEC-YSURURNPSA-N 0 0 482.845 7.199 50 30 JKEARN Cc1cccn2c(/C=N/OC(=O)c3cccc(C(F)(F)F)c3)c(-c3ccc(Cl)cc3)nc12 ZINC000008855400 554750982 /nfs/dbraw/zinc/75/09/82/554750982.db2.gz CHEZSRMHNGRBDA-XODNFHPESA-N 0 0 457.839 6.173 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc2sc(=N)oc21 ZINC000008856041 554751867 /nfs/dbraw/zinc/75/18/67/554751867.db2.gz YNEZWWOJCRJYCR-JRMLZLNXSA-N 0 0 459.552 5.791 50 30 JKEARN CC(=O)/N=C1\NC(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)S1 ZINC000008856323 554752257 /nfs/dbraw/zinc/75/22/57/554752257.db2.gz ATVONLDFEJZPGH-GRSHGNNSSA-N 0 0 471.369 5.012 50 30 JKEARN Clc1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1Cl ZINC000008856928 554753230 /nfs/dbraw/zinc/75/32/30/554753230.db2.gz JKZICHHKNYRWIT-PCLIKHOPSA-N 0 0 462.429 5.385 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008857174 554753594 /nfs/dbraw/zinc/75/35/94/554753594.db2.gz QHFFRDLAQMDRJD-FTCHKQIRSA-N 0 0 466.372 5.784 50 30 JKEARN CCCc1ccc(C(=O)/C=C/c2c(-c3ccc(Br)cc3)nc3sccn23)cc1 ZINC000008857193 554753644 /nfs/dbraw/zinc/75/36/44/554753644.db2.gz XJYJGZIMCGTILU-OUKQBFOZSA-N 0 0 451.389 6.674 50 30 JKEARN N#C[C@H](c1ccc(Cl)cc1Cl)c1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F ZINC000008857165 554753672 /nfs/dbraw/zinc/75/36/72/554753672.db2.gz WXYLRVFJQBOTPD-SECBINFHSA-N 0 0 451.062 6.918 50 30 JKEARN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000008861563 554758708 /nfs/dbraw/zinc/75/87/08/554758708.db2.gz URUAVBQLEQHRNJ-BUVRLJJBSA-N 0 0 472.591 5.942 50 30 JKEARN CC(C)(C)c1ccc(CN=Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1 ZINC000008867587 554761255 /nfs/dbraw/zinc/76/12/55/554761255.db2.gz ANYLQBOMGRLEGN-STBIYBPSSA-N 0 0 472.589 6.945 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc(Cl)c2)nc1-c1ccccc1)c1ccc(F)cc1 ZINC000008867486 554761281 /nfs/dbraw/zinc/76/12/81/554761281.db2.gz VUOPGNRDIDBTOS-VULFUBBASA-N 0 0 450.926 6.301 50 30 JKEARN Cc1ccc(C(=O)Nc2sc(N=NCc3ccccc3Cl)nc2-c2ccc(C)cc2)cc1 ZINC000008867507 554761299 /nfs/dbraw/zinc/76/12/99/554761299.db2.gz OPCXMJUECYVNLA-JFLMPSFJSA-N 0 0 460.990 6.779 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3c(F)cccc3Cl)sc2NC(=O)c2ccc(F)cc2)cc1 ZINC000008869447 554763080 /nfs/dbraw/zinc/76/30/80/554763080.db2.gz VYSDUIIYSYHZEH-QDTIIGTASA-N 0 0 482.943 6.748 50 30 JKEARN O=C(Nc1sc(N=NCc2ccc(Cl)cc2Cl)nc1-c1ccccc1)c1ccc(F)cc1 ZINC000008869458 554763276 /nfs/dbraw/zinc/76/32/76/554763276.db2.gz IQHMAXMWPUCXFQ-WKIKZPBSSA-N 0 0 485.371 6.954 50 30 JKEARN N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000008871144 554766178 /nfs/dbraw/zinc/76/61/78/554766178.db2.gz VNGZRLOISOGXRV-XMMPIXPASA-N 0 0 468.601 5.572 50 30 JKEARN Cc1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1Cl ZINC000008872020 554768106 /nfs/dbraw/zinc/76/81/06/554768106.db2.gz LMFZVJLYSXTXKE-WPWMEQJKSA-N 0 0 480.016 5.520 50 30 JKEARN Clc1cccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c1 ZINC000008872308 554768552 /nfs/dbraw/zinc/76/85/52/554768552.db2.gz KGTLEYODXDKGIX-OGLMXYFKSA-N 0 0 481.947 6.718 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(CC=C)C2=O)cc1OC ZINC000008872408 554768821 /nfs/dbraw/zinc/76/88/21/554768821.db2.gz IBLQUEIUWKULNX-QJOMJCCJSA-N 0 0 467.612 5.269 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccc(Br)cc3)c2)SC1=S ZINC000008872412 554768828 /nfs/dbraw/zinc/76/88/28/554768828.db2.gz YMTDXRIWOODTPX-RGEXLXHISA-N 0 0 476.417 5.294 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc(C(C)(C)C)cc2)SC1=S ZINC000008872406 554768833 /nfs/dbraw/zinc/76/88/33/554768833.db2.gz ADXAPPGJPNQNPP-XLNRJJMWSA-N 0 0 453.629 5.829 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cccc(OCCOCCOc3ccc(C)c(C)c3)c2)SC1=S ZINC000008872475 554768982 /nfs/dbraw/zinc/76/89/82/554768982.db2.gz MWBZOMZDXTUIAW-HAVVHWLPSA-N 0 0 469.628 5.165 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3ccc(N(C)C)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872837 554769583 /nfs/dbraw/zinc/76/95/83/554769583.db2.gz QXRDAKXPDULQST-JVWAILMASA-N 0 0 497.563 5.396 50 30 JKEARN Clc1ccc(CN=Nc2nc(Nc3cccc4ccccc43)nc(N3CCOCC3)n2)cc1Cl ZINC000008872878 554769749 /nfs/dbraw/zinc/76/97/49/554769749.db2.gz JCZRBQAUCQZEDC-JFLMPSFJSA-N 0 0 494.386 5.358 50 30 JKEARN Clc1ccc(CSc2nc3ccccc3cc2/C=N/OCc2c(Cl)cccc2Cl)cc1 ZINC000008873133 554770022 /nfs/dbraw/zinc/77/00/22/554770022.db2.gz BANOQCSENKCDES-XODNFHPESA-N 0 0 487.839 8.038 50 30 JKEARN N#Cc1c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 ZINC000008873676 554770452 /nfs/dbraw/zinc/77/04/52/554770452.db2.gz JGURPBDDXUOIMJ-YRNVUSSQSA-N 0 0 473.444 5.639 50 30 JKEARN C/C(=N\Oc1ncc(C(F)(F)F)cc1Cl)c1ccc(Oc2ccc(Cl)cc2)cc1Cl ZINC000008873734 554770469 /nfs/dbraw/zinc/77/04/69/554770469.db2.gz RXZJLZPMIJZADT-IPBVOBEMSA-N 0 0 475.681 7.656 50 30 JKEARN O=[N+]([O-])c1ccc(NN=Cc2ccccc2OCCOc2ccc(C3CCCCC3)cc2)cc1 ZINC000008874758 554770704 /nfs/dbraw/zinc/77/07/04/554770704.db2.gz LQSLCWCVSFHDTN-VFCFBJKWSA-N 0 0 459.546 6.546 50 30 JKEARN CC(C)(C)c1ccc(OCCCOc2ccc(Cl)cc2C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008875009 554770890 /nfs/dbraw/zinc/77/08/90/554770890.db2.gz JBUXMYIGERNAJN-MTDXEUNCSA-N 0 0 481.980 6.840 50 30 JKEARN COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008888188 554779576 /nfs/dbraw/zinc/77/95/76/554779576.db2.gz UOJQOEARVSIAAS-UBIWRKRXSA-N 0 0 460.788 7.380 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1Cl ZINC000008893531 554782257 /nfs/dbraw/zinc/78/22/57/554782257.db2.gz UTPKHRYQUPMPCE-IBGZPJMESA-N 0 0 454.935 5.205 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000008894094 554783223 /nfs/dbraw/zinc/78/32/23/554783223.db2.gz JBFNYFGDQAHRSX-JOCHJYFZSA-N 0 0 474.969 6.295 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000008894461 554783659 /nfs/dbraw/zinc/78/36/59/554783659.db2.gz UXGDOXGKQWVVPC-DEOSSOPVSA-N 0 0 468.578 6.258 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1 ZINC000008894555 554783942 /nfs/dbraw/zinc/78/39/42/554783942.db2.gz ZMPUXGJNAQIQOZ-XMMPIXPASA-N 0 0 484.577 6.040 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000008894807 554784306 /nfs/dbraw/zinc/78/43/06/554784306.db2.gz UOOMBKPAKJZOIS-DEOSSOPVSA-N 0 0 474.557 5.851 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2F)cc1 ZINC000008896352 554785860 /nfs/dbraw/zinc/78/58/60/554785860.db2.gz MWMXXCHTVPBKQG-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000008896700 554786503 /nfs/dbraw/zinc/78/65/03/554786503.db2.gz GOFQLFULRMLLEZ-DQEYMECFSA-N 0 0 498.608 5.757 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000008896681 554786522 /nfs/dbraw/zinc/78/65/22/554786522.db2.gz WHOICOLUQNEVGR-DEOSSOPVSA-N 0 0 484.581 5.374 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008896625 554786534 /nfs/dbraw/zinc/78/65/34/554786534.db2.gz BXNNUZMQMLPEKF-DEOSSOPVSA-N 0 0 458.514 5.454 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008896729 554786880 /nfs/dbraw/zinc/78/68/80/554786880.db2.gz ZQNTWPQWTOURHN-HSZRJFAPSA-N 0 0 460.530 5.462 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008899920 554791487 /nfs/dbraw/zinc/79/14/87/554791487.db2.gz JQZXCEAZVGFHDF-NRFANRHFSA-N 0 0 476.579 5.848 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008901691 554795247 /nfs/dbraw/zinc/79/52/47/554795247.db2.gz SYDUDMIEQYMTOP-QFIPXVFZSA-N 0 0 456.523 5.396 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000008903265 554797262 /nfs/dbraw/zinc/79/72/62/554797262.db2.gz ZQOSDEKWLIFMKX-JOCHJYFZSA-N 0 0 491.341 5.192 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000008905503 554799893 /nfs/dbraw/zinc/79/98/93/554799893.db2.gz LTAXAWRJNWCYQA-IBGZPJMESA-N 0 0 499.386 5.314 50 30 JKEARN Cc1csc(NC(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)n1 ZINC000008914038 554807037 /nfs/dbraw/zinc/80/70/37/554807037.db2.gz SXDMNSUJVSDUQF-UHFFFAOYSA-N 0 0 454.627 5.906 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000008914196 554807315 /nfs/dbraw/zinc/80/73/15/554807315.db2.gz DJRUDUVECOTCGT-DEOSSOPVSA-N 0 0 484.577 5.959 50 30 JKEARN C=CCOC(=O)c1sc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)nc1C ZINC000008914679 554807955 /nfs/dbraw/zinc/80/79/55/554807955.db2.gz MQRFWAHNIAGKJW-UHFFFAOYSA-N 0 0 461.779 6.222 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008915023 554808218 /nfs/dbraw/zinc/80/82/18/554808218.db2.gz VTJBZPNUHNWOON-VWLOTQADSA-N 0 0 482.605 6.765 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2)cc1C ZINC000008915085 554808428 /nfs/dbraw/zinc/80/84/28/554808428.db2.gz AXNDEGQNWJVXIV-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCCCOc2cc(C)ccc2C(C)C)SC1=S ZINC000008916052 554810254 /nfs/dbraw/zinc/81/02/54/554810254.db2.gz HPTVAIQEHMIGDL-ULJHMMPZSA-N 0 0 497.682 6.362 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000008916083 554810278 /nfs/dbraw/zinc/81/02/78/554810278.db2.gz QAZMAJFAPFCGGN-QHFGQAMDSA-N 0 0 484.597 5.125 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000008919336 554816059 /nfs/dbraw/zinc/81/60/59/554816059.db2.gz FLFVMHZFYZCTTN-HXUWFJFHSA-N 0 0 484.961 5.213 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008922367 554819144 /nfs/dbraw/zinc/81/91/44/554819144.db2.gz VHFZKOOQMVOTSL-WHLCRQNOSA-N 0 0 485.515 6.045 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Oc2ccccc2)c1)c1ccccc1 ZINC000008922968 554819987 /nfs/dbraw/zinc/81/99/87/554819987.db2.gz QEMPCNKAXPNLDV-JOCHJYFZSA-N 0 0 454.507 5.718 50 30 JKEARN O=C(C=CC=Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 ZINC000008923595 554820922 /nfs/dbraw/zinc/82/09/22/554820922.db2.gz XYOMLCXWRJQOMQ-YDKGDTRESA-N 0 0 478.375 5.957 50 30 JKEARN CN1CCc2c(sc(/N=C/c3ccc(Br)cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008923796 554821116 /nfs/dbraw/zinc/82/11/16/554821116.db2.gz FVPAKDLIRSWYER-BRJLIKDPSA-N 0 0 488.838 6.155 50 30 JKEARN O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)c1cccc2ccccc21 ZINC000008926081 554822326 /nfs/dbraw/zinc/82/23/26/554822326.db2.gz LOUQJDNADCMJKU-IGABIVQWSA-N 0 0 478.595 8.092 50 30 JKEARN CCOc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4cccnc4C=C[C@H]3C2(C#N)C#N)c(OCC)c1 ZINC000008926116 554822372 /nfs/dbraw/zinc/82/23/72/554822372.db2.gz NJKSEPLCSPIMHV-HZFUHODCSA-N 0 0 490.563 5.163 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 ZINC000008926929 554824199 /nfs/dbraw/zinc/82/41/99/554824199.db2.gz FRJNRLOEFYVGDY-CCLHPLFOSA-N 0 0 473.594 5.797 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccco2)nc1SCC(=O)Nc1ccc(Br)cc1 ZINC000008934354 554828825 /nfs/dbraw/zinc/82/88/25/554828825.db2.gz QEDAIRVTOAWEST-UHFFFAOYSA-N 0 0 490.382 6.374 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(Cl)cc3)sc2c1 ZINC000008934739 554829309 /nfs/dbraw/zinc/82/93/09/554829309.db2.gz BFQBZFGCDUZVPN-QFIPXVFZSA-N 0 0 474.969 6.295 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(F)cc3)sc2c1 ZINC000008934723 554829324 /nfs/dbraw/zinc/82/93/24/554829324.db2.gz UFWVVMVEXCCZHM-QHCPKHFHSA-N 0 0 488.540 5.789 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000008934730 554829389 /nfs/dbraw/zinc/82/93/89/554829389.db2.gz IBIYGROQOGSEHE-HSZRJFAPSA-N 0 0 488.540 5.789 50 30 JKEARN Cc1ccc2occ([C@@H]3C(C(=O)OC4CCCCCC4)=C(C)NC4=C3C(=O)CC(C)(C)C4)c(=O)c2c1 ZINC000008934916 554829556 /nfs/dbraw/zinc/82/95/56/554829556.db2.gz YDKPQQMBZXCVTQ-AREMUKBSSA-N 0 0 489.612 5.971 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 ZINC000008934926 554829602 /nfs/dbraw/zinc/82/96/02/554829602.db2.gz WQOGOCSPRKPQCH-NIYFSFCBSA-N 0 0 459.567 5.755 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951289 554833915 /nfs/dbraw/zinc/83/39/15/554833915.db2.gz RNVVIXFSHSZGLG-GENGVREBSA-N 0 0 487.409 5.828 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008951233 554833952 /nfs/dbraw/zinc/83/39/52/554833952.db2.gz FQAJBXHLTGKPMP-VYPBGABDSA-N 0 0 487.409 5.828 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2cccs2)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008951412 554834284 /nfs/dbraw/zinc/83/42/84/554834284.db2.gz HTGBNFHOWQOWDW-IEEVUCOHSA-N 0 0 475.448 5.751 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951420 554834411 /nfs/dbraw/zinc/83/44/11/554834411.db2.gz HNWLLZLWDZVWIY-AMAFCZHPSA-N 0 0 474.011 5.517 50 30 JKEARN CSc1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2cccc(Cl)c2)cc1 ZINC000008951459 554834552 /nfs/dbraw/zinc/83/45/52/554834552.db2.gz RYEIAYMBQLIFJZ-QQZPLFJDSA-N 0 0 481.068 5.758 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000008952122 554835517 /nfs/dbraw/zinc/83/55/17/554835517.db2.gz PNDHMMQVMNVWPV-VFUWXHBOSA-N 0 0 484.765 7.568 50 30 biogenic JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC(C)C)[C@@H]3c3cccnc3)C2)cc1 ZINC000008964789 554838640 /nfs/dbraw/zinc/83/86/40/554838640.db2.gz UMIGXZBJCSTTLB-SMSORMJASA-N 0 0 481.596 6.037 50 30 biogenic JKEARN O=c1oc2ccc3ccccc3c2cc1-c1csc(N=NCc2ccc(Br)cc2)n1 ZINC000008965060 554839230 /nfs/dbraw/zinc/83/92/30/554839230.db2.gz SBPZTNIGMKBJRD-BRJLIKDPSA-N 0 0 476.355 6.278 50 30 JKEARN COC(=O)C1=C(C(=O)OC)SC(=C2c3ccccc3NC(C)(C)/C2=N\c2ccc(C)cc2)S1 ZINC000008965115 554839256 /nfs/dbraw/zinc/83/92/56/554839256.db2.gz XMKAGPLUQPFBJY-QLYXXIJNSA-N 0 0 480.611 5.678 50 30 JKEARN CCCCOc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1 ZINC000008965435 554839916 /nfs/dbraw/zinc/83/99/16/554839916.db2.gz ZTJDDGFFWRQWEB-UHFFFAOYSA-N 0 0 491.560 6.610 50 30 JKEARN COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 ZINC000008968646 554843070 /nfs/dbraw/zinc/84/30/70/554843070.db2.gz QJCIJVDZHZLZKJ-QFIPXVFZSA-N 0 0 474.479 5.409 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@@H]2c1ccccc1Cl ZINC000008970556 554843765 /nfs/dbraw/zinc/84/37/65/554843765.db2.gz CEHSGJQFCXVFFM-AREMUKBSSA-N 0 0 456.973 6.793 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3ccc([N+](=O)[O-])cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000008972188 554844346 /nfs/dbraw/zinc/84/43/46/554844346.db2.gz BQLJXEYDCOOARG-HXUWFJFHSA-N 0 0 460.530 5.252 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973535 554844451 /nfs/dbraw/zinc/84/44/51/554844451.db2.gz OVGWBFWMGANURK-JOCHJYFZSA-N 0 0 474.607 6.573 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008973577 554844506 /nfs/dbraw/zinc/84/45/06/554844506.db2.gz UVGFVORYEKRPEI-JOCHJYFZSA-N 0 0 488.590 6.014 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008973625 554844968 /nfs/dbraw/zinc/84/49/68/554844968.db2.gz FJOPRNYDCKBXMJ-JOCHJYFZSA-N 0 0 458.514 5.835 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000008973731 554845247 /nfs/dbraw/zinc/84/52/47/554845247.db2.gz NYAWDMVDAUIFTP-HSZRJFAPSA-N 0 0 490.531 6.481 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000008973983 554845507 /nfs/dbraw/zinc/84/55/07/554845507.db2.gz IYOLFCKUYVMABU-JOCHJYFZSA-N 0 0 492.959 6.489 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(OC)cc3)C2)cc1 ZINC000008984669 554848378 /nfs/dbraw/zinc/84/83/78/554848378.db2.gz WUGHYKSKXYVKBY-KCWXNJEJSA-N 0 0 468.553 5.624 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(OC)cc3)C2)cc1 ZINC000008984671 554848412 /nfs/dbraw/zinc/84/84/12/554848412.db2.gz WUGHYKSKXYVKBY-ONOMSOESSA-N 0 0 468.553 5.624 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008985384 554848754 /nfs/dbraw/zinc/84/87/54/554848754.db2.gz IREHZMYVYVXWHU-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008990034 554851792 /nfs/dbraw/zinc/85/17/92/554851792.db2.gz PIZDZTMZHQOZFM-QFIPXVFZSA-N 0 0 451.444 6.105 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C1=O)cn2C ZINC000008990712 554852162 /nfs/dbraw/zinc/85/21/62/554852162.db2.gz SEHNBVDNARSZGU-JHCKZZKFSA-N 0 0 451.478 5.422 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccccc1F ZINC000008990721 554852184 /nfs/dbraw/zinc/85/21/84/554852184.db2.gz NWFHZOMHCWCAKJ-NKVSQWTQSA-N 0 0 452.821 5.181 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3C1=O)cn2C ZINC000008991548 554852662 /nfs/dbraw/zinc/85/26/62/554852662.db2.gz QPJKYUJFOHYAID-MZJWZYIUSA-N 0 0 481.548 6.320 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)c2cc(OC)ccc21 ZINC000008992287 554853000 /nfs/dbraw/zinc/85/30/00/554853000.db2.gz ODTIRSWTNBQFDC-KBKYJPHKSA-N 0 0 494.374 7.172 50 30 JKEARN COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCCCC2)C1=O ZINC000008992311 554853018 /nfs/dbraw/zinc/85/30/18/554853018.db2.gz ILMMQLWFCMZMAD-BKUYFWCQSA-N 0 0 458.352 5.156 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccccc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000008992230 554853065 /nfs/dbraw/zinc/85/30/65/554853065.db2.gz WBULZQBDCBXANO-AFUMVMLFSA-N 0 0 489.549 5.362 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C2=O)c2cc(OC)ccc21 ZINC000008993185 554853674 /nfs/dbraw/zinc/85/36/74/554853674.db2.gz YEIHDTZVSJJQOX-KBKYJPHKSA-N 0 0 491.946 6.966 50 30 JKEARN Cn1cc(/C=C2/Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2ccccc21 ZINC000008993218 554853682 /nfs/dbraw/zinc/85/36/82/554853682.db2.gz CJRMBWMUZPYMRU-BHGWPJFGSA-N 0 0 450.321 6.680 50 30 JKEARN Cc1c2c(ccc1OCc1ccc(Cl)cc1Cl)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000008993415 554853724 /nfs/dbraw/zinc/85/37/24/554853724.db2.gz QFXMEOSEUWCJDB-BHGWPJFGSA-N 0 0 464.348 6.989 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OCc4cccc(Cl)c4)c3C)C2=O)c2cc(OC)ccc21 ZINC000008993679 554853938 /nfs/dbraw/zinc/85/39/38/554853938.db2.gz QXNQAQXDYXAOEF-LGJNPRDNSA-N 0 0 473.956 6.827 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])s1 ZINC000008994397 554854377 /nfs/dbraw/zinc/85/43/77/554854377.db2.gz CUGUQJIRBYUYNX-XMMPIXPASA-N 0 0 473.554 6.113 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC ZINC000008995676 554856315 /nfs/dbraw/zinc/85/63/15/554856315.db2.gz VYMHFDOAMASPMG-QFIPXVFZSA-N 0 0 474.479 5.409 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(=O)OC)cc3)sc2c1 ZINC000008996304 554857029 /nfs/dbraw/zinc/85/70/29/554857029.db2.gz CFABRAFHUPZURQ-QHCPKHFHSA-N 0 0 498.560 5.428 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008996535 554857196 /nfs/dbraw/zinc/85/71/96/554857196.db2.gz JOLBAXNIKYRLCX-XMMPIXPASA-N 0 0 486.593 6.666 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008996480 554857206 /nfs/dbraw/zinc/85/72/06/554857206.db2.gz AWPJJKUOQWZVJV-QHCPKHFHSA-N 0 0 472.566 6.358 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000008996472 554857279 /nfs/dbraw/zinc/85/72/79/554857279.db2.gz GIJSSNUGCGPVSJ-HXUWFJFHSA-N 0 0 476.554 5.144 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008996533 554857383 /nfs/dbraw/zinc/85/73/83/554857383.db2.gz NQMFXQMGHSLKNE-QHCPKHFHSA-N 0 0 460.530 5.380 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000008996626 554857637 /nfs/dbraw/zinc/85/76/37/554857637.db2.gz DRUFIBHZBCFXSY-QHCPKHFHSA-N 0 0 470.550 5.650 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000008996890 554858330 /nfs/dbraw/zinc/85/83/30/554858330.db2.gz ADKMZCADRYJAQF-RUZDIDTESA-N 0 0 498.604 6.520 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008996956 554858374 /nfs/dbraw/zinc/85/83/74/554858374.db2.gz ZVPBGEUJXYYMCB-VWLOTQADSA-N 0 0 468.509 5.708 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000009007591 554860578 /nfs/dbraw/zinc/86/05/78/554860578.db2.gz RCQYHROAIBVGFW-QFIPXVFZSA-N 0 0 476.554 5.116 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000009008025 554861926 /nfs/dbraw/zinc/86/19/26/554861926.db2.gz KMIXSTLUCXTTER-JOCHJYFZSA-N 0 0 492.959 6.489 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000009012841 554864824 /nfs/dbraw/zinc/86/48/24/554864824.db2.gz PJNZHFUGWRUBIU-FQEVSTJZSA-N 0 0 452.279 5.371 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(F)cc1 ZINC000009085920 554888791 /nfs/dbraw/zinc/88/87/91/554888791.db2.gz GUMREDIMNGJOEM-NDEPHWFRSA-N 0 0 472.560 6.635 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3cccc(F)c3)C2)cc1 ZINC000009086513 554888832 /nfs/dbraw/zinc/88/88/32/554888832.db2.gz DZVOUJLBMPENSE-NGOKVRLYSA-N 0 0 456.517 5.755 50 30 JKEARN CNC(=S)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1 ZINC000009096707 554895180 /nfs/dbraw/zinc/89/51/80/554895180.db2.gz WOGKVVIRZFPLLF-INIZCTEOSA-N 0 0 453.203 5.278 50 30 aggregator JKEARN CCCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1)Cc1nnc(-c2cccs2)o1 ZINC000009118702 554908550 /nfs/dbraw/zinc/90/85/50/554908550.db2.gz FCBRKXMCUNDKFO-UHFFFAOYSA-N 0 0 492.580 5.067 50 30 JKEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1cccc(C#N)c1 ZINC000009175877 554955290 /nfs/dbraw/zinc/95/52/90/554955290.db2.gz IWDMTKULBWIJGK-OAHLLOKOSA-N 0 0 460.946 5.030 50 30 JKEARN N#Cc1c(NC(=O)CCCCC(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 ZINC000009183433 554955815 /nfs/dbraw/zinc/95/58/15/554955815.db2.gz DXUBJRMTEQRNLN-UHFFFAOYSA-N 0 0 494.686 6.228 50 30 JKEARN COc1ccc(/C(C)=N\OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 ZINC000009191575 554964010 /nfs/dbraw/zinc/96/40/10/554964010.db2.gz GQJFBUYEWAGTME-DXJNIWACSA-N 0 0 465.509 5.873 50 30 JKEARN Cc1ccc(-n2c(-c3ccccc3)cc(C3C(=O)CC(C)(C)CC3=O)c2-c2ccccc2)c(N)c1 ZINC000009192719 554966207 /nfs/dbraw/zinc/96/62/07/554966207.db2.gz YRCTURDKBLADHB-UHFFFAOYSA-N 0 0 462.593 7.360 50 30 JKEARN N#Cc1ccccc1CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc32)C1=O ZINC000009234581 555008234 /nfs/dbraw/zinc/00/82/34/555008234.db2.gz NOTUSIPCSHZLFJ-JVWAILMASA-N 0 0 476.557 6.527 50 30 JKEARN CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4sccc4C#N)n3C)cc2C1 ZINC000009255759 555032221 /nfs/dbraw/zinc/03/22/21/555032221.db2.gz UKJSEQZVXACNAF-QWHCGFSZSA-N 0 0 457.650 5.111 50 30 JKEARN CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009261354 555036310 /nfs/dbraw/zinc/03/63/10/555036310.db2.gz WZSWZUMTDSRULX-UHFFFAOYSA-N 0 0 495.674 5.025 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000009270353 555044518 /nfs/dbraw/zinc/04/45/18/555044518.db2.gz WIJOCPXKDWHQKL-QHCPKHFHSA-N 0 0 486.593 6.587 50 30 JKEARN N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000009283424 555054656 /nfs/dbraw/zinc/05/46/56/555054656.db2.gz ZFSKWFJHUJEXPG-UHFFFAOYSA-N 0 0 454.360 5.379 50 30 JKEARN N#Cc1ccccc1COc1ccccc1/C=C1\SC(=O)N(Cc2ccc(Cl)cc2)C1=O ZINC000009295683 555071865 /nfs/dbraw/zinc/07/18/65/555071865.db2.gz KAQLMPNVSXYRDO-QRVIBDJDSA-N 0 0 460.942 6.027 50 30 JKEARN CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)SC1=S ZINC000009296198 555072693 /nfs/dbraw/zinc/07/26/93/555072693.db2.gz IPSOSCIRSZIFMT-OCKHKDLRSA-N 0 0 489.416 5.129 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCc2ccccc2)c1Cc1ccccc1Cl ZINC000009308435 555082280 /nfs/dbraw/zinc/08/22/80/555082280.db2.gz PDKMFSPXVFWPDA-UHFFFAOYSA-N 0 0 450.973 6.566 50 30 JKEARN COc1ccccc1NC(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N ZINC000009355632 555120201 /nfs/dbraw/zinc/12/02/01/555120201.db2.gz JRQAWHHOTGFCHF-UHFFFAOYSA-N 0 0 477.489 5.004 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000009380122 555142106 /nfs/dbraw/zinc/14/21/06/555142106.db2.gz WKCLITCREKKWIY-SANMLTNESA-N 0 0 471.553 5.107 50 30 JKEARN Cc1c(C#N)c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc1Cc1ccc2c(c1)OCO2 ZINC000009390690 555151844 /nfs/dbraw/zinc/15/18/44/555151844.db2.gz CVNFIDCDCYYKED-UHFFFAOYSA-N 0 0 494.528 5.760 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@H](c1cccs1)C[C@H]3C(F)(F)F)CCC2 ZINC000009410761 555177655 /nfs/dbraw/zinc/17/76/55/555177655.db2.gz MSKHSGVVZHAYFA-BBRMVZONSA-N 0 0 463.510 5.279 50 30 JKEARN COc1ccc(OCCOc2cccc(C(F)(F)F)c2)c(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000009424953 555189665 /nfs/dbraw/zinc/18/96/65/555189665.db2.gz GKNXPYUXWXJOCV-RWPZCVJISA-N 0 0 487.503 6.228 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@](=O)Cc3ccc(Cl)cc3)n2)cc1 ZINC000009433966 555204377 /nfs/dbraw/zinc/20/43/77/555204377.db2.gz YUGNAEWWHMWKBQ-YTTGMZPUSA-N 0 0 458.970 6.257 50 30 JKEARN Cc1cccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccccc5)n23)CC(C)(C)OC4)c1 ZINC000009449538 555222333 /nfs/dbraw/zinc/22/23/33/555222333.db2.gz KEAGVTGHCJWSRR-UHFFFAOYSA-N 0 0 498.612 5.235 50 30 JKEARN CC[C@H](C)c1ccc(OCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)cc1 ZINC000009459102 555226900 /nfs/dbraw/zinc/22/69/00/555226900.db2.gz QDJXTCFKKXHBFF-MJDZGMBVSA-N 0 0 468.626 7.290 50 30 JKEARN C=CCc1ccc(OCCn2cc(C=NN=c3[nH]c4ccccc4s3)c3ccccc32)c(OC)c1 ZINC000009459538 555227111 /nfs/dbraw/zinc/22/71/11/555227111.db2.gz PLXWAFZIDCLQTJ-RDRPBHBLSA-N 0 0 482.609 6.513 50 30 JKEARN N#Cc1ccc(CSc2ccccc2C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 ZINC000009459917 555227494 /nfs/dbraw/zinc/22/74/94/555227494.db2.gz RVJAVLWZAFSHAU-UHFFFAOYSA-N 0 0 479.609 6.088 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009461074 555228364 /nfs/dbraw/zinc/22/83/64/555228364.db2.gz NJOHNMSCCCGEEY-HSZRJFAPSA-N 0 0 456.454 5.077 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccnc3)cc2)c1 ZINC000009462895 555232192 /nfs/dbraw/zinc/23/21/92/555232192.db2.gz KRQAKOQEBNTJNG-HHHXNRCGSA-N 0 0 491.547 5.143 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccnc3)cc2)c1 ZINC000009462898 555232213 /nfs/dbraw/zinc/23/22/13/555232213.db2.gz KRQAKOQEBNTJNG-MHZLTWQESA-N 0 0 491.547 5.143 50 30 JKEARN CN(Cc1nc2ccccc2s1)C(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1 ZINC000009463477 555233779 /nfs/dbraw/zinc/23/37/79/555233779.db2.gz HTQIIXGCXXYTRP-UHFFFAOYSA-N 0 0 472.595 5.171 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009464118 555235357 /nfs/dbraw/zinc/23/53/57/555235357.db2.gz DBNJIRNULPOACU-VWLOTQADSA-N 0 0 496.588 6.122 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccccc3)cc2)c1 ZINC000009464107 555235434 /nfs/dbraw/zinc/23/54/34/555235434.db2.gz GCUQEMSAERSAKB-DEOSSOPVSA-N 0 0 482.561 5.813 50 30 JKEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1C#N ZINC000009469296 555251218 /nfs/dbraw/zinc/25/12/18/555251218.db2.gz YMZRYOYXHPGHOH-UHFFFAOYSA-N 0 0 474.634 5.671 50 30 JKEARN Cc1cc(C)c(-n2c(SCc3ccccc3C#N)nnc2-c2cc3sccc3n2C)c(C)c1 ZINC000009477722 555258906 /nfs/dbraw/zinc/25/89/06/555258906.db2.gz ZDVKPUZPAOMCJY-UHFFFAOYSA-N 0 0 469.639 6.577 50 30 JKEARN C[C@@H](Oc1ccccc1F)c1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000009481040 555261003 /nfs/dbraw/zinc/26/10/03/555261003.db2.gz DNNVXPGTHRNDPK-ZIAGYGMSSA-N 0 0 486.594 5.670 50 30 JKEARN Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCc5ccc(F)cc5)n42)COC(C)(C)C3)cc1 ZINC000009488386 555263636 /nfs/dbraw/zinc/26/36/36/555263636.db2.gz FETUVTRFZNUCDM-UHFFFAOYSA-N 0 0 473.577 5.936 50 30 JKEARN N#Cc1cc(C(=O)c2cc(F)ccc2OC(=O)CCC2CCCC2)cn(Cc2ccccc2)c1=O ZINC000009491026 555267591 /nfs/dbraw/zinc/26/75/91/555267591.db2.gz MVDAXYPFABBDFF-UHFFFAOYSA-N 0 0 472.516 5.014 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COc2ccc(Cl)cc2Br)c1C#N ZINC000009494598 555278658 /nfs/dbraw/zinc/27/86/58/555278658.db2.gz AQCSKUXGJJKQAB-UHFFFAOYSA-N 0 0 462.731 5.051 50 30 JKEARN COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C2CCCCC2)cc1OC ZINC000009507950 555293399 /nfs/dbraw/zinc/29/33/99/555293399.db2.gz QMAMNKXLSMHTAR-UHFFFAOYSA-N 0 0 477.590 5.070 50 30 JKEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000009515867 555307251 /nfs/dbraw/zinc/30/72/51/555307251.db2.gz HBUAADPAVLPVHL-UHFFFAOYSA-N 0 0 467.554 5.437 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 ZINC000009545577 555338512 /nfs/dbraw/zinc/33/85/12/555338512.db2.gz WOQGSENTHGCSRK-UHFFFAOYSA-N 0 0 491.979 5.583 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3c(Cl)cc(C(F)(F)F)cn13)CCCCC2 ZINC000009545824 555338996 /nfs/dbraw/zinc/33/89/96/555338996.db2.gz UXPSJKLHOKIYJQ-UHFFFAOYSA-N 0 0 485.944 5.334 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000009635739 555343207 /nfs/dbraw/zinc/34/32/07/555343207.db2.gz MXFCIQHVFQSXQF-FQRUVTKNSA-N 0 0 461.558 5.104 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@H](c1ccc(F)cc1)N2 ZINC000009635898 555343525 /nfs/dbraw/zinc/34/35/25/555343525.db2.gz RGPLZVQNNBDYQI-DLLPINGYSA-N 0 0 488.562 7.036 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000013146330 555345267 /nfs/dbraw/zinc/34/52/67/555345267.db2.gz KWNLSLLGQHAUGZ-CBKZDSQWSA-N 0 0 478.706 5.994 50 30 JKEARN C[C@H]1CCCC[C@H]1n1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nnc1-c1cccnc1 ZINC000013146322 555345322 /nfs/dbraw/zinc/34/53/22/555345322.db2.gz SAHFJVFJHAJFQY-QFBILLFUSA-N 0 0 472.574 5.440 50 30 JKEARN COc1ccc(C(C)N=Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC ZINC000013147189 555346386 /nfs/dbraw/zinc/34/63/86/555346386.db2.gz SRVFSZDFOMUFHD-NVJOKUIPSA-N 0 0 450.848 5.669 50 30 JKEARN Cc1nc(SCC(=O)Nc2ccccc2Cc2ccccc2)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000013148039 555348069 /nfs/dbraw/zinc/34/80/69/555348069.db2.gz OPTKNULTCAERGK-UHFFFAOYSA-N 0 0 492.604 5.836 50 30 JKEARN Cc1cccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)s2)c1 ZINC000013148300 555348678 /nfs/dbraw/zinc/34/86/78/555348678.db2.gz XXFRUFVFRMKTAU-UHFFFAOYSA-N 0 0 455.634 5.523 50 30 JKEARN C=CCn1c(SCc2csc(CC(=O)Nc3ccc(C)cc3)n2)nnc1-c1ccoc1C ZINC000009640484 555350720 /nfs/dbraw/zinc/35/07/20/555350720.db2.gz DHYKADHUZIMBKJ-UHFFFAOYSA-N 0 0 465.604 5.271 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000009556355 555350978 /nfs/dbraw/zinc/35/09/78/555350978.db2.gz ZCZKNIMVQGPJEM-UHFFFAOYSA-N 0 0 473.476 5.387 50 30 JKEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 ZINC000013150135 555355103 /nfs/dbraw/zinc/35/51/03/555355103.db2.gz ZCXOOPUKBPDGRX-UHFFFAOYSA-N 0 0 477.977 6.062 50 30 JKEARN C=CCn1c(SCC(=O)[C@@H](C#N)c2ccccc2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000013150291 555355409 /nfs/dbraw/zinc/35/54/09/555355409.db2.gz UCFQPLDIFIWDFB-FQEVSTJZSA-N 0 0 471.607 5.588 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)sc2C1 ZINC000009645794 555358555 /nfs/dbraw/zinc/35/85/55/555358555.db2.gz LRZFTUAJOQPAGD-CYBMUJFWSA-N 0 0 469.661 5.054 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)NCc2cccs2)ccc1Cl ZINC000013164263 555364370 /nfs/dbraw/zinc/36/43/70/555364370.db2.gz HCBDQBGYTMRFKX-UHFFFAOYSA-N 0 0 481.426 5.366 50 30 JKEARN C=CCn1c(S[C@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000013164955 555367384 /nfs/dbraw/zinc/36/73/84/555367384.db2.gz WZFYQJMEKBHVSP-OAHLLOKOSA-N 0 0 451.621 6.393 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000013176715 555369169 /nfs/dbraw/zinc/36/91/69/555369169.db2.gz JKLICLXVBDJUQL-AREMUKBSSA-N 0 0 490.043 7.733 50 30 JKEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1c(Cl)cccc1Cl ZINC000009575266 555371417 /nfs/dbraw/zinc/37/14/17/555371417.db2.gz FSUVBEWJVGZGPZ-JAIQZWGSSA-N 0 0 465.285 5.516 50 30 JKEARN CC(=O)c1ccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccc(C)cc2)cc1 ZINC000013285669 555371515 /nfs/dbraw/zinc/37/15/15/555371515.db2.gz XUTWQZFTMCLEGJ-SCMILFJUSA-N 0 0 471.607 6.376 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(N(CC)CCO)cc1C ZINC000013286338 555372062 /nfs/dbraw/zinc/37/20/62/555372062.db2.gz PZDKYEUIJOLFMG-SCMILFJUSA-N 0 0 496.702 5.588 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\[C@@H](C)c2ccccc2)c1 ZINC000013286134 555372126 /nfs/dbraw/zinc/37/21/26/555372126.db2.gz NBUUWXHPDGFRAX-NHTSNIITSA-N 0 0 492.069 7.257 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)c1ccc(Cl)cc1 ZINC000009575857 555372385 /nfs/dbraw/zinc/37/23/85/555372385.db2.gz JMAAYPRCMKKIHM-NKVSQWTQSA-N 0 0 469.276 5.695 50 30 JKEARN Cc1ccc(C(N=Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013303657 555374014 /nfs/dbraw/zinc/37/40/14/555374014.db2.gz UFIFOCGOTUACDJ-YYDJUVGSSA-N 0 0 459.487 5.799 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)cc1 ZINC000013304986 555374738 /nfs/dbraw/zinc/37/47/38/555374738.db2.gz CXWLQMNZOKULBE-XCZPVHLTSA-N 0 0 489.571 6.256 50 30 JKEARN C=C1[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000013304922 555374748 /nfs/dbraw/zinc/37/47/48/555374748.db2.gz TYIQDDGIHOUDFZ-HNRBIFIRSA-N 0 0 476.532 6.651 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2Cl)nc1 ZINC000013319845 555375743 /nfs/dbraw/zinc/37/57/43/555375743.db2.gz HKILUHWOAMNICD-JOCHJYFZSA-N 0 0 470.400 5.940 50 30 JKEARN N#CCn1c(CN2CCC(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000009666105 555377907 /nfs/dbraw/zinc/37/79/07/555377907.db2.gz MKLZUCNEHXHEHA-UHFFFAOYSA-N 0 0 454.599 5.103 50 30 JKEARN COc1ccc(-c2oc(NC(=O)CCc3ccccc3OC)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000009579058 555382058 /nfs/dbraw/zinc/38/20/58/555382058.db2.gz PFJZUDUPKAOCPW-UHFFFAOYSA-N 0 0 482.536 6.082 50 30 JKEARN CCOc1cc(CN=Nc2nc(-c3ccccc3)c(C)s2)ccc1OC(=O)c1ccccc1C ZINC000009668261 555382088 /nfs/dbraw/zinc/38/20/88/555382088.db2.gz MLHKSSQGQITLCA-OGLMXYFKSA-N 0 0 471.582 6.491 50 30 JKEARN Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)c5ccccc5)n42)COC(C)(C)C3)cc1 ZINC000009581108 555387492 /nfs/dbraw/zinc/38/74/92/555387492.db2.gz AODBRMUCAJRLMA-UHFFFAOYSA-N 0 0 483.597 5.479 50 30 JKEARN C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000009671195 555389899 /nfs/dbraw/zinc/38/98/99/555389899.db2.gz GZZOXYFOUPOJAE-CQSZACIVSA-N 0 0 495.395 5.627 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000013370815 555391971 /nfs/dbraw/zinc/39/19/71/555391971.db2.gz PNXIHWXLABLWJD-FHPMBSHVSA-N 0 0 482.705 6.421 50 30 biogenic JKEARN COC(=O)c1ccc([C@@H]2Nc3ccc(Cl)cc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009600975 555424692 /nfs/dbraw/zinc/42/46/92/555424692.db2.gz YJHPXUYTSYFHDK-DWXRJYCRSA-N 0 0 493.390 6.760 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000009601057 555424927 /nfs/dbraw/zinc/42/49/27/555424927.db2.gz YODCGVZUKMQBDT-QFIPXVFZSA-N 0 0 490.968 6.131 50 30 JKEARN COc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4C)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009608828 555436573 /nfs/dbraw/zinc/43/65/73/555436573.db2.gz HUSSCTSOXQKACR-JOCHJYFZSA-N 0 0 487.625 5.580 50 30 JKEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCc3ccccc3C)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000009608821 555436675 /nfs/dbraw/zinc/43/66/75/555436675.db2.gz IGAUATMBHFJNQM-JOCHJYFZSA-N 0 0 487.625 5.580 50 30 JKEARN O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc2c(cc1Br)OCO2 ZINC000009720629 555452569 /nfs/dbraw/zinc/45/25/69/555452569.db2.gz YBWKYHIVVZSFOM-RZNTYIFUSA-N 0 0 472.147 5.376 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)S/C2=N\c2ccccc2)cc1 ZINC000009720641 555452623 /nfs/dbraw/zinc/45/26/23/555452623.db2.gz ZLPRGAWPCRZGBQ-RZBQKTCZSA-N 0 0 490.581 5.525 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000009730538 555466005 /nfs/dbraw/zinc/46/60/05/555466005.db2.gz HTOWWHLHOHKLTH-IQGLISFBSA-N 0 0 481.976 5.282 50 30 JKEARN CC/C(=N\N=C(/CC)c1ccc(Br)cc1N)c1ccc(Br)cc1N ZINC000009730661 555466454 /nfs/dbraw/zinc/46/64/54/555466454.db2.gz NGOAUVPVNVVEPT-GJHDBBOXSA-N 0 0 452.194 5.389 50 30 JKEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1C#N ZINC000009746013 555477678 /nfs/dbraw/zinc/47/76/78/555477678.db2.gz KTGGPHJRDCQJTH-UHFFFAOYSA-N 0 0 492.624 5.945 50 30 JKEARN COc1ccc([C@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 ZINC000013509590 555481499 /nfs/dbraw/zinc/48/14/99/555481499.db2.gz QKWMBQKZSWIPEL-GKRYNVPLSA-N 0 0 491.547 5.122 50 30 JKEARN C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S ZINC000013517377 555485353 /nfs/dbraw/zinc/48/53/53/555485353.db2.gz WQPZTMFQZUJXSU-WOJGMQOQSA-N 0 0 480.836 6.069 50 30 JKEARN Cc1c(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000009763502 555488872 /nfs/dbraw/zinc/48/88/72/555488872.db2.gz ZWMZGMCXTANNDB-ZVHZXABRSA-N 0 0 466.928 5.620 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000013549197 555490742 /nfs/dbraw/zinc/49/07/42/555490742.db2.gz JQHQBKJHOWVEPU-QFIPXVFZSA-N 0 0 457.954 5.052 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000013550261 555491251 /nfs/dbraw/zinc/49/12/51/555491251.db2.gz PTDZOZGUYOSANI-VWLOTQADSA-N 0 0 490.987 6.001 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)c1 ZINC000013550607 555491638 /nfs/dbraw/zinc/49/16/38/555491638.db2.gz XJOHWVNMNAKERZ-DEOSSOPVSA-N 0 0 484.577 6.013 50 30 JKEARN Cc1noc2c1[C@@H](c1cccc(Br)c1)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 ZINC000013551745 555492229 /nfs/dbraw/zinc/49/22/29/555492229.db2.gz KYHPNKZXQOFJLB-QVKFZJNVSA-N 0 0 451.320 5.409 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3cccs3)sc2c1 ZINC000013552669 555492706 /nfs/dbraw/zinc/49/27/06/555492706.db2.gz TXKOPGHUVHGLTA-HXUWFJFHSA-N 0 0 480.998 6.357 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000013553071 555493223 /nfs/dbraw/zinc/49/32/23/555493223.db2.gz XFRSZQFSPLVBPC-HHHXNRCGSA-N 0 0 492.531 5.661 50 30 JKEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)c1 ZINC000013556507 555494076 /nfs/dbraw/zinc/49/40/76/555494076.db2.gz DKKWCKKGNWKWIY-OAQYLSRUSA-N 0 0 493.313 5.167 50 30 JKEARN CC(=O)c1ccc(N=Cc2cc(Cc3ccc(O)c(C=Nc4ccc(C(C)=O)cc4)c3)ccc2O)cc1 ZINC000013562411 555496774 /nfs/dbraw/zinc/49/67/74/555496774.db2.gz ZFGHUIQLYXPXDC-XYHIKERESA-N 0 0 490.559 6.595 50 30 JKEARN C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1sccc1C#N ZINC000009783335 555504811 /nfs/dbraw/zinc/50/48/11/555504811.db2.gz NHOGMDZJMFKPEV-ZDUSSCGKSA-N 0 0 458.012 5.766 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Br)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019832348 555505984 /nfs/dbraw/zinc/50/59/84/555505984.db2.gz JEQUZSCIXCRXDF-NTKDMRAZSA-N 0 0 480.402 5.762 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(Br)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019832337 555506019 /nfs/dbraw/zinc/50/60/19/555506019.db2.gz CASFZXDAXQXEDV-NTKDMRAZSA-N 0 0 480.402 5.762 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)ccc1O ZINC000013568625 555506842 /nfs/dbraw/zinc/50/68/42/555506842.db2.gz WLGGCACNUICCEE-XGCWNURASA-N 0 0 460.961 6.424 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)c1 ZINC000013568653 555506891 /nfs/dbraw/zinc/50/68/91/555506891.db2.gz VPUMJIVLZSZTSD-CLYVBNDRSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2Cl)cc(OC)c1OC ZINC000013568635 555506895 /nfs/dbraw/zinc/50/68/95/555506895.db2.gz YJJIRMYKSSJWFH-IUODEOHRSA-N 0 0 476.356 5.024 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2Cl)cc(OC)c1OC ZINC000013568636 555506923 /nfs/dbraw/zinc/50/69/23/555506923.db2.gz YJJIRMYKSSJWFH-WFASDCNBSA-N 0 0 476.356 5.024 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000013568689 555507141 /nfs/dbraw/zinc/50/71/41/555507141.db2.gz VHBXTIOKRDWOSA-PBHICJAKSA-N 0 0 460.357 5.405 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 ZINC000013569158 555507556 /nfs/dbraw/zinc/50/75/56/555507556.db2.gz YHWMCVKQXDWTGG-AREMUKBSSA-N 0 0 496.588 5.809 50 30 JKEARN COCCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccc(C)c1 ZINC000009789239 555507673 /nfs/dbraw/zinc/50/76/73/555507673.db2.gz OAZVQJGCGOWEMR-QGZVFWFLSA-N 0 0 495.674 5.221 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccs3)sc2c1 ZINC000013570300 555508371 /nfs/dbraw/zinc/50/83/71/555508371.db2.gz WLYJVTJPXQFFIM-HXUWFJFHSA-N 0 0 464.543 5.842 50 30 JKEARN CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019840516 555508693 /nfs/dbraw/zinc/50/86/93/555508693.db2.gz WAZJWXALBYJWJK-UHFFFAOYSA-N 0 0 451.607 5.847 50 30 JKEARN O=C1c2ccc(OCc3ccccc3F)cc2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000013570425 555508890 /nfs/dbraw/zinc/50/88/90/555508890.db2.gz MCKCVMDOAKIKEP-AFPJDJCSSA-N 0 0 483.289 5.650 50 30 JKEARN Cc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1CSc1ccc(Cl)cc1 ZINC000019841671 555509061 /nfs/dbraw/zinc/50/90/61/555509061.db2.gz CWBNPTQXBYHLPC-UHFFFAOYSA-N 0 0 454.064 7.177 50 30 JKEARN Cc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccccc1Br ZINC000019841751 555509124 /nfs/dbraw/zinc/50/91/24/555509124.db2.gz VBGFCFKCNSZFGS-UHFFFAOYSA-N 0 0 468.420 6.183 50 30 JKEARN N#Cc1c(N)nc2c(c1-c1cn(Cc3ccc(Br)cc3)nc1-c1ccccc1)CCCC2 ZINC000019840919 555509129 /nfs/dbraw/zinc/50/91/29/555509129.db2.gz AYIQHWSKQGRSNG-UHFFFAOYSA-N 0 0 484.401 5.756 50 30 JKEARN Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1ccccc1Br ZINC000019841767 555509142 /nfs/dbraw/zinc/50/91/42/555509142.db2.gz PHOUCAOJTNEJCU-UHFFFAOYSA-N 0 0 490.445 6.820 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1ccc(OC(=O)c2ccc(F)cc2)cc1 ZINC000019848740 555510555 /nfs/dbraw/zinc/51/05/55/555510555.db2.gz JKUITKSAURBJBC-BDYUSTAISA-N 0 0 493.534 6.087 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000019851358 555511224 /nfs/dbraw/zinc/51/12/24/555511224.db2.gz PVVHMFHEXBJFAS-JOCHJYFZSA-N 0 0 488.937 6.602 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1c(F)c(F)c(F)c(F)c1F ZINC000019850877 555511231 /nfs/dbraw/zinc/51/12/31/555511231.db2.gz CAJVEGJJBPAQPX-UHFFFAOYSA-N 0 0 489.444 5.754 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Cc3ccccc3)n1-c1ccc(F)cc1)CCC2 ZINC000009793251 555511590 /nfs/dbraw/zinc/51/15/90/555511590.db2.gz FLLHTVJJGPRLNF-UHFFFAOYSA-N 0 0 489.601 5.150 50 30 JKEARN N#CN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O ZINC000013573650 555512085 /nfs/dbraw/zinc/51/20/85/555512085.db2.gz PRZUTHRWCCOEMZ-NRFANRHFSA-N 0 0 476.945 5.256 50 30 JKEARN N#Cc1c(-c2cccc(Cl)c2)cc(-c2ccc(F)cc2)nc1Sc1ccc([N+](=O)[O-])cc1C=O ZINC000013574185 555512730 /nfs/dbraw/zinc/51/27/30/555512730.db2.gz BSAVSZAVDZDITD-UHFFFAOYSA-N 0 0 489.915 6.952 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2cccc3ccccc32)nc1Sc1ccc([N+](=O)[O-])cc1C=O ZINC000013574519 555513018 /nfs/dbraw/zinc/51/30/18/555513018.db2.gz LAHJNWYLMMHIAW-UHFFFAOYSA-N 0 0 487.540 7.312 50 30 JKEARN COc1cccc(/C=C/C(=O)c2ccc(NC(=O)c3sc4nc5c(cc4c3N)CCCCC5)cc2)c1 ZINC000013574900 555513378 /nfs/dbraw/zinc/51/33/78/555513378.db2.gz KVAYLMPTIBPURE-XNTDXEJSSA-N 0 0 497.620 6.304 50 30 JKEARN Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)C=Cc3cccs3)cc2)cc1 ZINC000013574892 555513458 /nfs/dbraw/zinc/51/34/58/555513458.db2.gz TYYBHALGJMGUFJ-OUKQBFOZSA-N 0 0 461.539 5.097 50 30 JKEARN Cc1nc(Sc2ncccc2[N+](=O)[O-])c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1 ZINC000013575385 555513912 /nfs/dbraw/zinc/51/39/12/555513912.db2.gz ZTQHSFDPAARTJL-UHFFFAOYSA-N 0 0 483.347 5.212 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1Cl ZINC000013575510 555514055 /nfs/dbraw/zinc/51/40/55/555514055.db2.gz AWMARSORQOEPHE-LPYMAVHISA-N 0 0 485.392 6.473 50 30 JKEARN COc1cccc(-c2cc(-c3cccc4ccccc43)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1 ZINC000013575966 555514846 /nfs/dbraw/zinc/51/48/46/555514846.db2.gz YGDKDBNZYKWBOT-UHFFFAOYSA-N 0 0 490.544 6.903 50 30 JKEARN COc1cccc(-c2cc(-c3cccc(F)c3)c(C#N)c(Sc3ncccc3[N+](=O)[O-])n2)c1 ZINC000013575948 555514931 /nfs/dbraw/zinc/51/49/31/555514931.db2.gz ODSJEHFBSUGLEB-UHFFFAOYSA-N 0 0 458.474 5.889 50 30 JKEARN COc1cc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)ccc1OC(F)F ZINC000013576487 555515590 /nfs/dbraw/zinc/51/55/90/555515590.db2.gz MYEFLXATSHGESM-SFHVURJKSA-N 0 0 495.522 5.665 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3ccc(Br)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000013577100 555516895 /nfs/dbraw/zinc/51/68/95/555516895.db2.gz KONZPADOOXXHMO-HXUWFJFHSA-N 0 0 494.429 6.106 50 30 JKEARN N#Cc1c(N)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)c(C#N)c1C1CC1 ZINC000013577402 555517111 /nfs/dbraw/zinc/51/71/11/555517111.db2.gz STVMGJQCHOXKTH-UHFFFAOYSA-N 0 0 455.568 5.206 50 30 JKEARN Cc1cc(C#N)c(SC(C)(C)C(=O)Nc2cccc(Cl)c2Cl)nc1-c1ccccc1 ZINC000013578786 555517122 /nfs/dbraw/zinc/51/71/22/555517122.db2.gz UZTPBRWVAUYZIH-UHFFFAOYSA-N 0 0 456.398 6.745 50 30 JKEARN CC(C)(Sc1nc(-c2ccc(F)cc2)ccc1C#N)C(=O)Nc1cccc(Cl)c1Cl ZINC000013578787 555517450 /nfs/dbraw/zinc/51/74/50/555517450.db2.gz JQTNZYUJGQUEBQ-UHFFFAOYSA-N 0 0 460.361 6.576 50 30 JKEARN COc1ccc(NC(=O)C(C)(C)Sc2nc(-c3ccc(C)cc3)c(C)cc2C#N)cc1Cl ZINC000013578800 555517452 /nfs/dbraw/zinc/51/74/52/555517452.db2.gz QPSFLNVRZDEUKI-UHFFFAOYSA-N 0 0 466.006 6.409 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000019857865 555518992 /nfs/dbraw/zinc/51/89/92/555518992.db2.gz GMVYUDPNCWMCIV-MAODMQOUSA-N 0 0 499.654 5.304 50 30 JKEARN N#CCCN1C(=O)COc2ccc(-c3cc(-c4ccc(O)cc4)cc(-c4ccc(F)cc4)n3)cc21 ZINC000019862875 555520720 /nfs/dbraw/zinc/52/07/20/555520720.db2.gz QHKMGWTVMTUJTQ-UHFFFAOYSA-N 0 0 465.484 5.566 50 30 JKEARN CCCC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000013584200 555521622 /nfs/dbraw/zinc/52/16/22/555521622.db2.gz HOBNKNFDAAXNQZ-PQSQLZRBSA-N 0 0 492.414 5.621 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000019880552 555525504 /nfs/dbraw/zinc/52/55/04/555525504.db2.gz NGHNNCLUXBGQGW-MUAVYFROSA-N 0 0 479.576 5.800 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000019880724 555525913 /nfs/dbraw/zinc/52/59/13/555525913.db2.gz DCEWKQOSFUJHEE-AFMDSPMNSA-N 0 0 496.003 5.290 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000019880647 555525924 /nfs/dbraw/zinc/52/59/24/555525924.db2.gz ADPSFEJLKAALEO-UHFFFAOYSA-N 0 0 483.530 6.939 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019880894 555526244 /nfs/dbraw/zinc/52/62/44/555526244.db2.gz SAUFFGPUSLPGEA-CUNXSJBXSA-N 0 0 490.669 5.411 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2ccc(O)cc2)cc1 ZINC000019881012 555526281 /nfs/dbraw/zinc/52/62/81/555526281.db2.gz FYZRAKPJTBWNPF-HRFSGMKKSA-N 0 0 473.569 5.248 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(O)cc2)cc1 ZINC000019881015 555526292 /nfs/dbraw/zinc/52/62/92/555526292.db2.gz FYZRAKPJTBWNPF-CCLHPLFOSA-N 0 0 473.569 5.248 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccc(O)cc2)cc1 ZINC000019881017 555526313 /nfs/dbraw/zinc/52/63/13/555526313.db2.gz FYZRAKPJTBWNPF-NFQMXDRXSA-N 0 0 473.569 5.248 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019881123 555526604 /nfs/dbraw/zinc/52/66/04/555526604.db2.gz HOXDDGUHMYOCCH-KCWPFWIISA-N 0 0 450.538 5.187 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000019881107 555526656 /nfs/dbraw/zinc/52/66/56/555526656.db2.gz DNUFETBHRMAFEB-MUAVYFROSA-N 0 0 495.575 5.506 50 30 JKEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000013592241 555526795 /nfs/dbraw/zinc/52/67/95/555526795.db2.gz GCPXTLBSNXVMGC-NLFFAJNJSA-N 0 0 463.537 5.545 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 ZINC000019892556 555530940 /nfs/dbraw/zinc/53/09/40/555530940.db2.gz QYQMXLBPSRINPT-ZTQUAGCESA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C ZINC000019892514 555530998 /nfs/dbraw/zinc/53/09/98/555530998.db2.gz YHGSSGIDSMPANO-WJBUYEAWSA-N 0 0 489.612 5.716 50 30 JKEARN COc1ccc(Br)cc1/C=C1\CCC/C(=C/c2cc(Br)ccc2OC)C1=O ZINC000019892569 555531073 /nfs/dbraw/zinc/53/10/73/555531073.db2.gz OOKRLZXPQHOQTE-YCRUPXPOSA-N 0 0 492.207 6.449 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(-c4ccccc4)cc3)c2C#N)cc1 ZINC000019900939 555535416 /nfs/dbraw/zinc/53/54/16/555535416.db2.gz KROXRGNJLYLFJU-UHFFFAOYSA-N 0 0 476.561 5.725 50 30 JKEARN Cc1cc([N+](=O)[O-])ccc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000013614639 555535688 /nfs/dbraw/zinc/53/56/88/555535688.db2.gz FUEPIRKBOKHUFN-JOWZZTKRSA-N 0 0 460.515 5.068 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000019907618 555536076 /nfs/dbraw/zinc/53/60/76/555536076.db2.gz SSOMGEZICVQRMV-DEOSSOPVSA-N 0 0 496.003 5.926 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CC(C)(C)CC2=O)N1 ZINC000019907616 555536139 /nfs/dbraw/zinc/53/61/39/555536139.db2.gz SSOMGEZICVQRMV-XMMPIXPASA-N 0 0 496.003 5.926 50 30 JKEARN N#Cc1c2nc3ccccc3n2c(N2CCN(Cc3ccccc3Cl)CC2)c2c1CCCC2 ZINC000019911731 555538080 /nfs/dbraw/zinc/53/80/80/555538080.db2.gz AZTHPGNBPLOCNU-UHFFFAOYSA-N 0 0 455.993 5.214 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3s1)CN(Cc1ccccc1)CC2 ZINC000019913583 555539144 /nfs/dbraw/zinc/53/91/44/555539144.db2.gz SBGRLFWSLHUPBG-UHFFFAOYSA-N 0 0 476.652 5.519 50 30 JKEARN O=c1oc2ccc(Br)cc2cc1-c1csc(N=NCc2ccc([N+](=O)[O-])cc2)n1 ZINC000013633654 555543489 /nfs/dbraw/zinc/54/34/89/555543489.db2.gz LLXLWSRBLLKNBC-ZVBGSRNCSA-N 0 0 471.292 5.033 50 30 JKEARN COc1ccc(/C=N\OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 ZINC000013633730 555543565 /nfs/dbraw/zinc/54/35/65/555543565.db2.gz NOSRZVTYZGUJJL-RHANQZHGSA-N 0 0 451.482 5.483 50 30 JKEARN N#Cc1c2c(c(C(F)(F)F)nc1SCc1cn3cc(Cl)cc(Cl)c3n1)CCCC2 ZINC000013640457 555546925 /nfs/dbraw/zinc/54/69/25/555546925.db2.gz WQRKJNXHXHGOEF-UHFFFAOYSA-N 0 0 457.308 6.098 50 30 JKEARN Cc1sc(NC(=O)c2cc(-c3cccs3)nc3onc(-c4ccccc4)c32)c(C#N)c1C ZINC000013641429 555547554 /nfs/dbraw/zinc/54/75/54/555547554.db2.gz QYQRKTIVUGOADL-UHFFFAOYSA-N 0 0 456.552 6.421 50 30 JKEARN Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)nn21 ZINC000013644497 555549661 /nfs/dbraw/zinc/54/96/61/555549661.db2.gz IYWWEURHYWQJNB-INIZCTEOSA-N 0 0 487.633 5.083 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nccc(-c4cc(Cl)cc(Cl)c4)n3n1)CCCC2 ZINC000013644869 555550233 /nfs/dbraw/zinc/55/02/33/555550233.db2.gz PKKHSXSFTJGJJV-UHFFFAOYSA-N 0 0 468.369 5.767 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2Cl)cc1 ZINC000013654613 555554391 /nfs/dbraw/zinc/55/43/91/555554391.db2.gz JNYAIRXEFWBBHH-PEBXRYMYSA-N 0 0 455.341 6.257 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000013654682 555554682 /nfs/dbraw/zinc/55/46/82/555554682.db2.gz OAMNMKOFZPJRSV-YCYZHRCESA-N 0 0 460.574 5.470 50 30 JKEARN O=C1/C(=C/c2c(Cl)cccc2Cl)SC(=S)N1/N=C/c1c(Cl)cccc1Cl ZINC000013659762 555555956 /nfs/dbraw/zinc/55/59/56/555555956.db2.gz ZHMCLJBWTSYGIQ-CRDRIZJUSA-N 0 0 462.210 6.536 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Cl)cc1 ZINC000019939309 555557534 /nfs/dbraw/zinc/55/75/34/555557534.db2.gz QHGCCSKBRIKUMX-UHFFFAOYSA-N 0 0 490.043 6.892 50 30 JKEARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C2CCCC2)cc1 ZINC000009963718 555565820 /nfs/dbraw/zinc/56/58/20/555565820.db2.gz KHRZBRDPNHCFHU-UHFFFAOYSA-N 0 0 465.648 6.022 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000019955268 555570125 /nfs/dbraw/zinc/57/01/25/555570125.db2.gz AJDIJQYZAPMCFC-VUMVONDWSA-N 0 0 484.017 5.485 50 30 JKEARN COc1cccc(C(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)c1 ZINC000013684627 555578544 /nfs/dbraw/zinc/57/85/44/555578544.db2.gz UXOMVFOSDWAYEX-UHFFFAOYSA-N 0 0 462.474 5.248 50 30 JKEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000013686487 555580016 /nfs/dbraw/zinc/58/00/16/555580016.db2.gz IXQGKYFEUXJKJH-AOKXBXCXSA-N 0 0 497.979 5.648 50 30 JKEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3F)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000013687584 555580806 /nfs/dbraw/zinc/58/08/06/555580806.db2.gz DDZWCWVEMCGXLL-PCKLGSBKSA-N 0 0 495.551 5.176 50 30 JKEARN C=C(C)C[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=S)Nc1ccc(C(=O)OC)cc1 ZINC000013688564 555582044 /nfs/dbraw/zinc/58/20/44/555582044.db2.gz AYUMGGIKVZCFFO-DEOSSOPVSA-N 0 0 464.587 5.981 50 30 JKEARN Cc1cc([O-])c(C[NH+]2CCC(C)CC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000013690562 555584398 /nfs/dbraw/zinc/58/43/98/555584398.db2.gz KFKMTCIXZQJSTK-UUYOSTAYSA-N 0 0 482.374 6.057 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC[S@](=O)Cc3ccccc3)n2)cc1 ZINC000009993054 555587589 /nfs/dbraw/zinc/58/75/89/555587589.db2.gz SUWUJFVWIGFYNV-MGBGTMOVSA-N 0 0 468.647 6.637 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[S@](=O)Cc3ccccc3)n2)cc1 ZINC000009993083 555587624 /nfs/dbraw/zinc/58/76/24/555587624.db2.gz VELTTXWEEUHRMU-XIFFEERXSA-N 0 0 470.619 6.294 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC[S@@](=O)Cc1ccccc1 ZINC000009993031 555587669 /nfs/dbraw/zinc/58/76/69/555587669.db2.gz XOALZASRKGJAIR-YTTGMZPUSA-N 0 0 454.620 6.328 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[S@](=O)Cc1ccc(Cl)cc1 ZINC000009993025 555587679 /nfs/dbraw/zinc/58/76/79/555587679.db2.gz FRJIXBXCVHWXRZ-YTTGMZPUSA-N 0 0 475.038 6.939 50 30 JKEARN N#Cc1c(SC[S@@](=O)Cc2ccc(Cl)cc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000009993107 555587888 /nfs/dbraw/zinc/58/78/88/555587888.db2.gz ZVCWSDDFJNDSIH-WJOKGBTCSA-N 0 0 481.067 7.001 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@H](O)CNc1ccc(Cl)cc1 ZINC000009993231 555588081 /nfs/dbraw/zinc/58/80/81/555588081.db2.gz KAOKRCORMQRHCQ-HXUWFJFHSA-N 0 0 478.042 6.567 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@@H](O)COc1ccc(Cl)cc1 ZINC000009993222 555588098 /nfs/dbraw/zinc/58/80/98/555588098.db2.gz JBIACTUUACASSH-IBGZPJMESA-N 0 0 479.026 6.534 50 30 JKEARN CCCCS(=O)(=O)C[C@@H](O)CSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000009993225 555588132 /nfs/dbraw/zinc/58/81/32/555588132.db2.gz INCVCICSHXTOBF-SFHVURJKSA-N 0 0 472.657 5.017 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@H](O)COc1ccc(Cl)cc1 ZINC000009993220 555588169 /nfs/dbraw/zinc/58/81/69/555588169.db2.gz JBIACTUUACASSH-LJQANCHMSA-N 0 0 479.026 6.534 50 30 JKEARN COc1ccc(C(=O)c2ccccc2)c(OC(=O)c2ccccc2Sc2ccccc2C#N)c1 ZINC000010034844 555602008 /nfs/dbraw/zinc/60/20/08/555602008.db2.gz QIPLXHHASJSCGV-UHFFFAOYSA-N 0 0 465.530 6.168 50 30 JKEARN C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCN(Cc1ccccc1)C3 ZINC000020033096 555608493 /nfs/dbraw/zinc/60/84/93/555608493.db2.gz OCPKJCFOGVKCEF-UHFFFAOYSA-N 0 0 489.666 5.682 50 30 JKEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000020035488 555609888 /nfs/dbraw/zinc/60/98/88/555609888.db2.gz XSOJZWSFKKLGKC-UHFFFAOYSA-N 0 0 461.901 5.137 50 30 JKEARN CC(C)(C)c1cc(/C=C(\C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc(C(C)(C)C)c1O ZINC000013756769 555610794 /nfs/dbraw/zinc/61/07/94/555610794.db2.gz NIPRJEQJYKBYTD-SRZZPIQSSA-N 0 0 472.416 6.767 50 30 JKEARN N#CC(C#N)=c1cc2c(c3ccccc31)=N[C@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23 ZINC000013763883 555612833 /nfs/dbraw/zinc/61/28/33/555612833.db2.gz SOSSTXKLKWXPIT-LITRCPILSA-N 0 0 490.610 6.202 50 30 JKEARN COc1ccc([C@@H]2c3c(N)c(C(=O)c4ccccc4)sc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000013768586 555613427 /nfs/dbraw/zinc/61/34/27/555613427.db2.gz SYDOMQTVAIYALU-FQEVSTJZSA-N 0 0 458.583 5.771 50 30 JKEARN COc1ccc(CCNc2oc(-c3ccc(OCc4ccccc4)cc3)nc2C#N)cc1OC ZINC000013770628 555614855 /nfs/dbraw/zinc/61/48/55/555614855.db2.gz WZMHVRRZSRQUJC-UHFFFAOYSA-N 0 0 455.514 5.464 50 30 JKEARN C=CCn1c(Sc2c(=O)[nH]c3cc(Cl)ccc3c2-c2ccccc2)nnc1-c1cccnc1 ZINC000013773895 555615298 /nfs/dbraw/zinc/61/52/98/555615298.db2.gz DUDGSXCLIMVFDQ-UHFFFAOYSA-N 0 0 471.973 5.839 50 30 JKEARN N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCN(Cc2ccccc2)CC1 ZINC000013778651 555617783 /nfs/dbraw/zinc/61/77/83/555617783.db2.gz UXUHFGHTEQCYSG-UHFFFAOYSA-N 0 0 450.542 5.114 50 30 JKEARN CC(C)c1ccc(-c2c3c(N)c(C(=O)Nc4ccc(Cl)c(Cl)c4)sc3nc(N)c2C#N)cc1 ZINC000013784909 555618506 /nfs/dbraw/zinc/61/85/06/555618506.db2.gz YPAPRNHKYVUIPN-UHFFFAOYSA-N 0 0 496.423 6.682 50 30 JKEARN Cc1cccc(/N=C(/Nc2cccc(C)c2)S[C@H]2SC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000013787753 555619733 /nfs/dbraw/zinc/61/97/33/555619733.db2.gz YSNVIDXPYONMIL-QHCPKHFHSA-N 0 0 461.612 6.671 50 30 JKEARN N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000013801270 555621915 /nfs/dbraw/zinc/62/19/15/555621915.db2.gz NXMWATFJGLJSEA-AREMUKBSSA-N 0 0 489.623 5.055 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000020058083 555621972 /nfs/dbraw/zinc/62/19/72/555621972.db2.gz 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C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2OCCOc2ccc(C)c(C)c2)SC1=S ZINC000013942695 555653773 /nfs/dbraw/zinc/65/37/73/555653773.db2.gz ONRDETTVYRJVLO-NDENLUEZSA-N 0 0 494.465 6.455 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc([C@@H](C)CC)cc3)c(OCC)c2)SC1=S ZINC000013942619 555653854 /nfs/dbraw/zinc/65/38/54/555653854.db2.gz DVAUDNWYKQBDEA-ZVSYKFGMSA-N 0 0 497.682 6.444 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CC(C)C)[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000013943411 555654761 /nfs/dbraw/zinc/65/47/61/555654761.db2.gz DTLPAZMSUHXOIQ-UVDDSOTQSA-N 0 0 498.598 6.781 50 30 JKEARN C=CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2c(F)cccc2Cl)C1=O ZINC000013943439 555654767 /nfs/dbraw/zinc/65/47/67/555654767.db2.gz JKAMPASVKJBYDH-ZDLGFXPLSA-N 0 0 482.758 6.043 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cccc4ccccc43)sc2C1 ZINC000013943831 555655049 /nfs/dbraw/zinc/65/50/49/555655049.db2.gz UCDWLEKSBZCMIH-KRWDZBQOSA-N 0 0 461.656 6.441 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000020123460 555655501 /nfs/dbraw/zinc/65/55/01/555655501.db2.gz BUPHCGUYSWBRJK-HWIKTNENSA-N 0 0 493.987 5.772 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(F)cc4Cl)nn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000020133941 555658098 /nfs/dbraw/zinc/65/80/98/555658098.db2.gz WWZAPKMGQSHRLU-FQEVSTJZSA-N 0 0 485.928 5.293 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(F)cc4Cl)nn32)cc1 ZINC000020134171 555658488 /nfs/dbraw/zinc/65/84/88/555658488.db2.gz PZMMOCWILBDYNZ-OAQYLSRUSA-N 0 0 454.958 5.693 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCCCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)sc2C1 ZINC000013988585 555667697 /nfs/dbraw/zinc/66/76/97/555667697.db2.gz CMXJXPDMNHQWMC-IYBDPMFKSA-N 0 0 494.686 5.940 50 30 JKEARN O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000014008696 555668912 /nfs/dbraw/zinc/66/89/12/555668912.db2.gz YOOXEOQKTGSTSX-GZTJUZNOSA-N 0 0 459.314 5.584 50 30 JKEARN CCc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4cccc(Br)c4)c3C)S2)cc1 ZINC000014008779 555668946 /nfs/dbraw/zinc/66/89/46/555668946.db2.gz ADVLBZDJRLNEPB-LPYMAVHISA-N 0 0 480.431 6.311 50 30 JKEARN O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(Sc2ccc(Cl)cc2)s1 ZINC000014008635 555668961 /nfs/dbraw/zinc/66/89/61/555668961.db2.gz RIMBHAOFZJHIQG-YVLHZVERSA-N 0 0 497.881 7.751 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCc1ccccc1C#N ZINC000014010274 555669970 /nfs/dbraw/zinc/66/99/70/555669970.db2.gz JZACGIVEWVTTJE-ZVHZXABRSA-N 0 0 489.984 6.081 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc(-c3ccccc3)c(C)c2c1=O ZINC000014066894 555675993 /nfs/dbraw/zinc/67/59/93/555675993.db2.gz HJKOIWAQMXVLOR-UHFFFAOYSA-N 0 0 465.575 5.489 50 30 JKEARN COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(CO/N=C(\C)c5ccccc5)nc4c32)cc1 ZINC000020160068 555676941 /nfs/dbraw/zinc/67/69/41/555676941.db2.gz BTBFHJDMTOVIAX-AASFFQPYSA-N 0 0 493.523 5.065 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)SC1=S 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N#Cc1cccc(/N=c2\oc3c(cc4c5c3CCCN5CCC4)cc2C(=O)Nc2ccccc2)c1 ZINC000020237214 555731381 /nfs/dbraw/zinc/73/13/81/555731381.db2.gz AMNAXIQWKWTMJS-OVXWJCGASA-N 0 0 460.537 5.488 50 30 JKEARN C[C@H](Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000014242613 555744655 /nfs/dbraw/zinc/74/46/55/555744655.db2.gz FCMBMUPZUPSJNZ-LBPRGKRZSA-N 0 0 458.996 5.711 50 30 JKEARN O=C(Oc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1)c1ccc(F)cc1 ZINC000014257475 555757125 /nfs/dbraw/zinc/75/71/25/555757125.db2.gz HWSDZRFKVCGBAT-LGJNPRDNSA-N 0 0 496.361 6.377 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1OC ZINC000020322855 555771022 /nfs/dbraw/zinc/77/10/22/555771022.db2.gz SCNHEDRIYNOEPR-GKVSMKOHSA-N 0 0 477.557 5.144 50 30 JKEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020325305 555772853 /nfs/dbraw/zinc/77/28/53/555772853.db2.gz YSFCQGDAFBBFFH-UHFFFAOYSA-N 0 0 484.987 5.690 50 30 JKEARN N#Cc1nc(COc2ccccc2F)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020327637 555773832 /nfs/dbraw/zinc/77/38/32/555773832.db2.gz NFQRBUJHGREBAA-UHFFFAOYSA-N 0 0 468.532 5.176 50 30 JKEARN Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)N(c3ccccc3)c3ccccc3)c2C#N)cc1 ZINC000020348529 555779706 /nfs/dbraw/zinc/77/97/06/555779706.db2.gz BNVWIHWJNOQNPZ-UHFFFAOYSA-N 0 0 475.577 5.840 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)NC1CCCC1 ZINC000014357945 555797325 /nfs/dbraw/zinc/79/73/25/555797325.db2.gz PJKDJJDIESBXBO-LJQANCHMSA-N 0 0 462.619 5.250 50 30 JKEARN N#Cc1c2nc3ccccc3n2c(-c2ccc(Cl)cc2)cc1/C=C/c1ccc(C(F)(F)F)cc1 ZINC000014359764 555798364 /nfs/dbraw/zinc/79/83/64/555798364.db2.gz ZWNGTMJGHAIPNE-VMPITWQZSA-N 0 0 473.885 7.869 50 30 JKEARN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N=C(NC(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000014360563 555799072 /nfs/dbraw/zinc/79/90/72/555799072.db2.gz AZNGCLBWATWIGX-UHFFFAOYSA-N 0 0 496.676 6.807 50 30 JKEARN Cc1nn(-c2ccccn2)c2c1[C@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000014361046 555799398 /nfs/dbraw/zinc/79/93/98/555799398.db2.gz RFSACSANUYCYNL-FQEVSTJZSA-N 0 0 453.373 6.083 50 30 JKEARN Cc1c(C(=O)Nc2sc3c(c2C#N)CCCC3)nnn1-c1ccc2noc(-c3ccccc3)c2c1 ZINC000011689948 555799617 /nfs/dbraw/zinc/79/96/17/555799617.db2.gz JOLYNUZDNCCUKC-UHFFFAOYSA-N 0 0 480.553 5.448 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccc4c(c3)OCO4)nc3ccccc31)CCCCC2 ZINC000020533859 555805561 /nfs/dbraw/zinc/80/55/61/555805561.db2.gz BQYXDBIVJRZAHL-UHFFFAOYSA-N 0 0 467.550 6.085 50 30 JKEARN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(C(=O)OC)n2CCOC ZINC000014541456 555832024 /nfs/dbraw/zinc/83/20/24/555832024.db2.gz MCUREAARHYCMII-FQEVSTJZSA-N 0 0 492.620 5.197 50 30 JKEARN N#Cc1c(N)nc2c(sc3nc(C(F)(F)F)cc(-c4cccs4)c32)c1-c1ccccc1 ZINC000020602393 555843387 /nfs/dbraw/zinc/84/33/87/555843387.db2.gz BMSSTZBOLYTTEV-UHFFFAOYSA-N 0 0 452.486 6.713 50 30 JKEARN O=C1C(=NN=c2[nH]c3ccccc3s2)c2ccccc2N1Cc1ccc(Br)cc1 ZINC000020615738 555845570 /nfs/dbraw/zinc/84/55/70/555845570.db2.gz KLOMNEFBSRSZHP-QQTULTPQSA-N 0 0 463.360 5.422 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000021946928 555857491 /nfs/dbraw/zinc/85/74/91/555857491.db2.gz CAVKKIXMARFHNL-VJGNERBWSA-N 0 0 493.950 5.550 50 30 JKEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)cc1 ZINC000015018890 555859377 /nfs/dbraw/zinc/85/93/77/555859377.db2.gz CYHAKHKTSOXPCZ-UHFFFAOYSA-N 0 0 451.511 5.283 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nnc2-c2cc3ccccc3o2)cc1 ZINC000015018944 555859512 /nfs/dbraw/zinc/85/95/12/555859512.db2.gz BILNCWIEFYGTGG-UHFFFAOYSA-N 0 0 465.538 5.591 50 30 JKEARN CN1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)c(-c3ccccc3)c2C1 ZINC000015229183 555888703 /nfs/dbraw/zinc/88/87/03/555888703.db2.gz DBNWVEMIAVSLJD-UHFFFAOYSA-N 0 0 478.415 5.346 50 30 JKEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Cl)c(Cl)c2)c1 ZINC000015275044 555891517 /nfs/dbraw/zinc/89/15/17/555891517.db2.gz ZSTKFAIACVTWNI-UHFFFAOYSA-N 0 0 481.368 5.239 50 30 JKEARN Cc1nc(CSc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cs1 ZINC000022418459 555930653 /nfs/dbraw/zinc/93/06/53/555930653.db2.gz CDYPVXPTPWRYFN-ZDUSSCGKSA-N 0 0 471.991 5.453 50 30 JKEARN CC(C)c1nc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(C#N)c2c1COC(C)(C)C2 ZINC000012321180 555951474 /nfs/dbraw/zinc/95/14/74/555951474.db2.gz RNCMBYBNJZWGFL-UHFFFAOYSA-N 0 0 469.585 5.213 50 30 JKEARN N#Cc1cn(-c2ccccc2)nc1[C@H]1[C@@H](c2ccccc2)C(c2ccccc2)=NN1c1ccccc1 ZINC000012340680 555953556 /nfs/dbraw/zinc/95/35/56/555953556.db2.gz HFKLDLRVXQVOMM-QCENPCRXSA-N 0 0 465.560 6.493 50 30 JKEARN Cc1cc(C(=O)CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c(C)n1CCc1cccs1 ZINC000022919721 555973767 /nfs/dbraw/zinc/97/37/67/555973767.db2.gz GOZYLZFZBSHEEF-UHFFFAOYSA-N 0 0 492.689 5.114 50 30 JKEARN CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)cc1 ZINC000012421331 555979132 /nfs/dbraw/zinc/97/91/32/555979132.db2.gz QGLJZUZSYANBCM-UHFFFAOYSA-N 0 0 488.569 5.176 50 30 JKEARN N#Cc1c2nc3ccccc3n2c(-c2ccc(Cl)c(Cl)c2)cc1/C=C/c1ccc2c(c1)OCO2 ZINC000012529259 555998670 /nfs/dbraw/zinc/99/86/70/555998670.db2.gz RCXIKSXFUNTSNU-FNORWQNLSA-N 0 0 484.342 7.232 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000012537703 556010862 /nfs/dbraw/zinc/01/08/62/556010862.db2.gz CKLNJAHNCYTPAQ-SFTDATJTSA-N 0 0 476.646 5.307 50 30 JKEARN CN(/N=C\c1ccccc1O)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000023115340 556011917 /nfs/dbraw/zinc/01/19/17/556011917.db2.gz LNYOYICTALGMOL-QQXSKIMKSA-N 0 0 459.347 5.749 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(-c3ccc(Cl)cc3Cl)n1)CCCCC2 ZINC000012539165 556012445 /nfs/dbraw/zinc/01/24/45/556012445.db2.gz MSGPMAWYSDSIPY-UHFFFAOYSA-N 0 0 478.430 5.711 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccccc1F ZINC000012541516 556015613 /nfs/dbraw/zinc/01/56/13/556015613.db2.gz XEPBJYFDNMFITA-UHFFFAOYSA-N 0 0 490.608 5.484 50 30 JKEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 ZINC000012542538 556018028 /nfs/dbraw/zinc/01/80/28/556018028.db2.gz AEWXYHMPESTTER-JOCHJYFZSA-N 0 0 460.525 5.250 50 30 JKEARN Cc1nc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)sc1-c1nc2ccccc2n1C(F)F ZINC000012547655 556024516 /nfs/dbraw/zinc/02/45/16/556024516.db2.gz HXNBTYJSHPTDCT-UHFFFAOYSA-N 0 0 478.484 5.679 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000023153754 556024546 /nfs/dbraw/zinc/02/45/46/556024546.db2.gz ABLYMHIOFLROTK-UHFFFAOYSA-N 0 0 477.589 5.661 50 30 JKEARN CCN(CC)c1ccc([C@@H]2c3c(C)nn(-c4nc5ccccc5s4)c3NC3=C2C(=O)CCC3)cc1 ZINC000012555257 556040518 /nfs/dbraw/zinc/04/05/18/556040518.db2.gz ASTKLSQBCCGYOG-RUZDIDTESA-N 0 0 483.641 6.201 50 30 JKEARN CCCC[C@@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@](C#N)(c1ccccc1)C2 ZINC000023320964 556040852 /nfs/dbraw/zinc/04/08/52/556040852.db2.gz XBPVCQLNWVBQDD-WXTAPIANSA-N 0 0 452.620 6.030 50 30 JKEARN CCOC(=O)c1c(NC(=O)C[C@@H](C)CC(C)(C)C)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023324162 556041176 /nfs/dbraw/zinc/04/11/76/556041176.db2.gz CPAOVNAXBSHDBN-CLYVBNDRSA-N 0 0 466.647 6.276 50 30 JKEARN CCOC(=O)c1c(NC(=O)C[C@H](C)CC(C)(C)C)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023324174 556041186 /nfs/dbraw/zinc/04/11/86/556041186.db2.gz CPAOVNAXBSHDBN-XRHLQHRESA-N 0 0 466.647 6.276 50 30 JKEARN Cc1c2c(ccc1Cl)C(=NNc1ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc1)C(=O)N2 ZINC000023331135 556042631 /nfs/dbraw/zinc/04/26/31/556042631.db2.gz IEDZRMDCSGHIAB-INIZCTEOSA-N 0 0 460.965 5.168 50 30 JKEARN Cc1sc(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccc(C)cc4)n23)c(C#N)c1C ZINC000015868048 556044770 /nfs/dbraw/zinc/04/47/70/556044770.db2.gz HYHZMNVUTLCPLG-UHFFFAOYSA-N 0 0 484.610 5.534 50 30 JKEARN N#CCCn1cc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)c(-c2ccccc2)n1 ZINC000012558299 556047637 /nfs/dbraw/zinc/04/76/37/556047637.db2.gz ZAOOTJWTMHVREW-UHFFFAOYSA-N 0 0 489.629 7.272 50 30 JKEARN Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012563096 556057666 /nfs/dbraw/zinc/05/76/66/556057666.db2.gz GNODIPDGVTVJOX-JOCHJYFZSA-N 0 0 475.017 6.644 50 30 JKEARN COc1ccc(-c2cccc(-c3ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc3)n2)cc1 ZINC000023437364 556058655 /nfs/dbraw/zinc/05/86/55/556058655.db2.gz DSWBXQWYOWSQAX-UHFFFAOYSA-N 0 0 472.360 6.196 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023438049 556058812 /nfs/dbraw/zinc/05/88/12/556058812.db2.gz OPPOFNHLQIQNAR-DHIUTWEWSA-N 0 0 455.602 5.396 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)N3C[C@@H](C)O[C@@H](C)C3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023438052 556058870 /nfs/dbraw/zinc/05/88/70/556058870.db2.gz OPPOFNHLQIQNAR-ZRZAMGCNSA-N 0 0 455.602 5.396 50 30 JKEARN C=CCNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(C3CCCCC3)cc2)cc1 ZINC000023442814 556061118 /nfs/dbraw/zinc/06/11/18/556061118.db2.gz ITQGNBUSTARZDS-UHFFFAOYSA-N 0 0 457.574 5.680 50 30 JKEARN C=CCn1c(S[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2sc(C)c(C)c2c1=O ZINC000012565156 556061745 /nfs/dbraw/zinc/06/17/45/556061745.db2.gz MCXZPYPHQXZNBV-DEOSSOPVSA-N 0 0 474.651 6.594 50 30 JKEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(Cl)cc1 ZINC000012565545 556062616 /nfs/dbraw/zinc/06/26/16/556062616.db2.gz FZLBOQLHYVBQQS-UHFFFAOYSA-N 0 0 458.012 5.068 50 30 JKEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2n1 ZINC000015913126 556066146 /nfs/dbraw/zinc/06/61/46/556066146.db2.gz IXWXLTZNALJVPB-LLVKDONJSA-N 0 0 460.386 5.926 50 30 JKEARN N#Cc1ccccc1CSc1nc2cc(S(=O)(=O)N3CCCC3)ccc2n1C1CCCC1 ZINC000023452908 556066915 /nfs/dbraw/zinc/06/69/15/556066915.db2.gz YOKRHDHOSFQMMW-UHFFFAOYSA-N 0 0 466.632 5.100 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)Nc1cccc(C#N)c1)CC2 ZINC000023455431 556068324 /nfs/dbraw/zinc/06/83/24/556068324.db2.gz OPYJDBBTCUUCOP-DEOSSOPVSA-N 0 0 465.912 5.548 50 30 JKEARN CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023455343 556068410 /nfs/dbraw/zinc/06/84/10/556068410.db2.gz XDSGKQUHCXTEGV-DNOBIOAJSA-N 0 0 474.582 5.281 50 30 JKEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc(C#N)cc2)n3C2CCCC2)C1 ZINC000023458835 556070697 /nfs/dbraw/zinc/07/06/97/556070697.db2.gz RWWHPZSELFYMTA-LJQANCHMSA-N 0 0 494.686 5.736 50 30 JKEARN Cc1cc(C)c2ccc(=NN=C3C=C(c4c(O)ccc5ccccc54)c4ccccc4C3=O)[nH]c2c1O ZINC000023549851 556077889 /nfs/dbraw/zinc/07/78/89/556077889.db2.gz UGEOFKZTOCTDRS-INKHBPHZSA-N 0 0 485.543 6.512 50 30 JKEARN Cc1nn(-c2cc(C(F)(F)F)ccc2Cl)c2c1[C@@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000012579169 556078096 /nfs/dbraw/zinc/07/80/96/556078096.db2.gz LIJYMJQLEFECGQ-XMMPIXPASA-N 0 0 499.964 7.541 50 30 JKEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 ZINC000012579862 556078407 /nfs/dbraw/zinc/07/84/07/556078407.db2.gz RSIFRBLCVZDPFI-UHFFFAOYSA-N 0 0 469.651 5.650 50 30 JKEARN N#Cc1ccc(NC(=S)NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc32)cc1 ZINC000012623436 556092270 /nfs/dbraw/zinc/09/22/70/556092270.db2.gz USNSQXAUDSZIOT-UHFFFAOYSA-N 0 0 487.382 5.663 50 30 JKEARN O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@@]1(O)O[C@@H]2c1ccccc1 ZINC000012657152 556099370 /nfs/dbraw/zinc/09/93/70/556099370.db2.gz XZZPIAIYKCQMDS-MUOMMKCVSA-N 0 0 468.637 7.186 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000012660011 556100437 /nfs/dbraw/zinc/10/04/37/556100437.db2.gz XUDTWJGGQFHXCR-XOFOKKJTSA-N 0 0 484.765 7.568 50 30 biogenic JKEARN CC(C)[C@H](C(=O)Oc1ccccc1C(=O)c1cc(C#N)c(=O)n(C(C)C)c1)c1ccc(Cl)cc1 ZINC000015982139 556100494 /nfs/dbraw/zinc/10/04/94/556100494.db2.gz MCBCENDAMYSQIS-DEOSSOPVSA-N 0 0 476.960 5.530 50 30 JKEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NC(=O)c1ccc(Cl)cc1 ZINC000023955642 556103916 /nfs/dbraw/zinc/10/39/16/556103916.db2.gz ICHRXSAPEJSIBY-UHFFFAOYSA-N 0 0 499.036 5.177 50 30 JKEARN COc1cccc(NCc2nnc(SCC(=O)[C@@H](C#N)c3nc(C)cs3)n2C2CCCCC2)c1 ZINC000023968326 556108680 /nfs/dbraw/zinc/10/86/80/556108680.db2.gz YAAAPKCDODEXEE-HXUWFJFHSA-N 0 0 496.662 5.138 50 30 JKEARN COc1cccc(NCc2nnc(SCC(=O)[C@H](C#N)c3nc(C)cs3)n2C2CCCCC2)c1 ZINC000023968328 556108693 /nfs/dbraw/zinc/10/86/93/556108693.db2.gz YAAAPKCDODEXEE-FQEVSTJZSA-N 0 0 496.662 5.138 50 30 JKEARN CCCC[C@@H](CC)Cn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1ccc(Cl)cc1Cl ZINC000012760695 556109264 /nfs/dbraw/zinc/10/92/64/556109264.db2.gz XTROFSIFFYAALQ-MRXNPFEDSA-N 0 0 494.426 7.232 50 30 JKEARN C=CCn1c(COc2ccccc2F)nnc1SCc1csc(Nc2ccccc2)n1 ZINC000023982674 556110052 /nfs/dbraw/zinc/11/00/52/556110052.db2.gz PNQKCKYNEMUCEO-UHFFFAOYSA-N 0 0 453.568 5.675 50 30 JKEARN C=CCSc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000012768522 556110113 /nfs/dbraw/zinc/11/01/13/556110113.db2.gz UVXITYWVTSIJJQ-UHFFFAOYSA-N 0 0 459.596 5.395 50 30 JKEARN CC(C)c1ccccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000012778472 556111145 /nfs/dbraw/zinc/11/11/45/556111145.db2.gz MQDIBVNULQTEFY-UHFFFAOYSA-N 0 0 482.609 5.548 50 30 JKEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)nnc1-c1ccoc1C ZINC000012777656 556111199 /nfs/dbraw/zinc/11/11/99/556111199.db2.gz WMGQGKVGVIUCPS-SFHVURJKSA-N 0 0 458.587 5.669 50 30 JKEARN C=CCn1c(SCc2c3ccccc3oc2C(=O)OCC)nnc1[C@H]1COc2ccccc2O1 ZINC000012781269 556111523 /nfs/dbraw/zinc/11/15/23/556111523.db2.gz DFOPSMYTRMCQSF-OAQYLSRUSA-N 0 0 477.542 5.192 50 30 JKEARN C=CCn1c(SCc2c3ccccc3oc2C(=O)OCC)nnc1[C@@H]1COc2ccccc2O1 ZINC000012781264 556111627 /nfs/dbraw/zinc/11/16/27/556111627.db2.gz DFOPSMYTRMCQSF-NRFANRHFSA-N 0 0 477.542 5.192 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(NC(=O)CCC)cc2)nnc1-c1ccc(OC)cc1 ZINC000012791315 556113256 /nfs/dbraw/zinc/11/32/56/556113256.db2.gz SCQFTFIKZXRMJZ-QGZVFWFLSA-N 0 0 464.591 5.242 50 30 JKEARN C=CCN(Cc1cccs1)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 ZINC000012792639 556113267 /nfs/dbraw/zinc/11/32/67/556113267.db2.gz FDDQEJYQYGCGOE-UHFFFAOYSA-N 0 0 482.030 5.408 50 30 JKEARN C=CCN(C(=O)Cc1c(Cl)cccc1Cl)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012800391 556114308 /nfs/dbraw/zinc/11/43/08/556114308.db2.gz WAGOGZDKOVQMIJ-UHFFFAOYSA-N 0 0 481.426 5.282 50 30 JKEARN C=CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1ccc(Cl)cc1 ZINC000012803099 556114604 /nfs/dbraw/zinc/11/46/04/556114604.db2.gz RGGHSGUYEUDWLV-HSZRJFAPSA-N 0 0 499.036 5.161 50 30 JKEARN C=CCSc1nnc(-c2ccccc2NC(=O)CCCN2C(=O)c3cccc4cccc(c43)C2=O)o1 ZINC000023997135 556115689 /nfs/dbraw/zinc/11/56/89/556115689.db2.gz QUZMENADHRZAHG-UHFFFAOYSA-N 0 0 498.564 5.183 50 30 JKEARN C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000012824685 556115870 /nfs/dbraw/zinc/11/58/70/556115870.db2.gz ORNXPVFBXZCDRW-FQEVSTJZSA-N 0 0 494.636 5.144 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(SC(F)F)cc2)c1 ZINC000012821270 556115895 /nfs/dbraw/zinc/11/58/95/556115895.db2.gz MCITXURUHINVFI-UHFFFAOYSA-N 0 0 474.554 5.635 50 30 JKEARN C=CCN(C(=O)CSc1nncn1CC=C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000012846149 556117550 /nfs/dbraw/zinc/11/75/50/556117550.db2.gz CZMLJKJPCLMGSI-UHFFFAOYSA-N 0 0 466.419 5.206 50 30 JKEARN CC(C)(C)c1ccc(CSC2=Nc3ccccc3C2=NNc2cccc(C(F)(F)F)c2)cc1 ZINC000012855993 556117854 /nfs/dbraw/zinc/11/78/54/556117854.db2.gz XCQKMCMNDDEUSG-SJIPCVTESA-N 0 0 467.560 7.796 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000016034315 556118389 /nfs/dbraw/zinc/11/83/89/556118389.db2.gz XHOSHRRIQZEGSZ-ISJGIBHGSA-N 0 0 469.466 5.990 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000012868131 556120541 /nfs/dbraw/zinc/12/05/41/556120541.db2.gz XXCPTCZYFSRIGU-BCSURIDZSA-N 0 0 468.722 7.386 50 30 biogenic JKEARN COc1cc2c(cc1OC)C1=C[C@H](c3ccc(C(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000012888492 556124647 /nfs/dbraw/zinc/12/46/47/556124647.db2.gz CAIKSEUMFQRVOL-HSZRJFAPSA-N 0 0 457.614 6.467 50 30 biogenic JKEARN CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1C ZINC000012903298 556125908 /nfs/dbraw/zinc/12/59/08/556125908.db2.gz KZYNHTUZZQJUFM-LLVKDONJSA-N 0 0 471.888 5.230 50 30 JKEARN O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N\c2ccccc2)N1C1CCCCC1 ZINC000016451046 556139811 /nfs/dbraw/zinc/13/98/11/556139811.db2.gz IYDLTVQWVIPTNA-BOTKPODPSA-N 0 0 486.612 7.341 50 30 JKEARN C=CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000012922901 556141656 /nfs/dbraw/zinc/14/16/56/556141656.db2.gz HUQMJMUXDMAURA-UHFFFAOYSA-N 0 0 467.399 5.353 50 30 JKEARN Cc1csc(SCc2ccccc2C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1 ZINC000012931573 556148169 /nfs/dbraw/zinc/14/81/69/556148169.db2.gz IYKMRJZQSUNXSB-AWEZNQCLSA-N 0 0 497.667 5.597 50 30 JKEARN Cc1csc(SCc2ccccc2C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1 ZINC000012931566 556148181 /nfs/dbraw/zinc/14/81/81/556148181.db2.gz IYKMRJZQSUNXSB-CQSZACIVSA-N 0 0 497.667 5.597 50 30 JKEARN COc1cc(-c2nnc(S[C@H](C#N)Cc3ccccc3)n2-c2ccccc2F)cc(OC)c1OC ZINC000024755338 556150237 /nfs/dbraw/zinc/15/02/37/556150237.db2.gz UOYIQRUYXBTXDY-IBGZPJMESA-N 0 0 490.560 5.326 50 30 JKEARN Cc1cc(C)c(NC(=O)CN(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2C#N)c(C)c1 ZINC000024755264 556150304 /nfs/dbraw/zinc/15/03/04/556150304.db2.gz TVDACUYYIBJAAR-UHFFFAOYSA-N 0 0 468.601 5.493 50 30 JKEARN CCOc1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc(Cl)c1OCc1cccc(F)c1 ZINC000016688593 556152427 /nfs/dbraw/zinc/15/24/27/556152427.db2.gz PKWKRFWYAWFRCT-OOEWDAAOSA-N 0 0 488.815 6.598 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2C)c(C)c1 ZINC000016713675 556154318 /nfs/dbraw/zinc/15/43/18/556154318.db2.gz JYERWZVCRVXJHU-USHMODERSA-N 0 0 474.564 6.219 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000016713722 556154570 /nfs/dbraw/zinc/15/45/70/556154570.db2.gz QKYNMROJBZMIRX-MHZLTWQESA-N 0 0 485.580 5.361 50 30 JKEARN Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000016713864 556155082 /nfs/dbraw/zinc/15/50/82/556155082.db2.gz BSWTWBQAEOOZDH-UHFFFAOYSA-N 0 0 495.448 6.697 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc([N+](=O)[O-])c2)nc1-c1ccc(F)cc1)c1ccccc1 ZINC000016751376 556157422 /nfs/dbraw/zinc/15/74/22/556157422.db2.gz BHHCRMDLGBSZLG-AFUMVMLFSA-N 0 0 461.478 5.556 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000016805633 556161688 /nfs/dbraw/zinc/16/16/88/556161688.db2.gz JJBADZBDEBWGNS-QHCPKHFHSA-N 0 0 471.981 5.477 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016805771 556162081 /nfs/dbraw/zinc/16/20/81/556162081.db2.gz LYMICHHYFRHBKV-SANMLTNESA-N 0 0 485.536 5.268 50 30 JKEARN O=C(N=CNc1ccc(Cl)cc1)[C@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000012959564 556162559 /nfs/dbraw/zinc/16/25/59/556162559.db2.gz ROHWYWYGTPHXSX-SANMLTNESA-N 0 0 470.931 6.509 50 30 JKEARN N#Cc1c(/C=C/c2cccc(Cl)c2)nc2c(c1-c1ccc3c(c1)OCO3)C(=O)c1ccccc1-2 ZINC000012960741 556162858 /nfs/dbraw/zinc/16/28/58/556162858.db2.gz CHLWXEAGWYIYFI-CSKARUKUSA-N 0 0 462.892 6.384 50 30 JKEARN CC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2-c2nc3ccccc3s2)C1 ZINC000016890372 556171203 /nfs/dbraw/zinc/17/12/03/556171203.db2.gz QJDQPITZRVWZFV-UHFFFAOYSA-N 0 0 458.568 5.053 50 30 JKEARN C=CCn1c(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)nnc1-c1ccncc1 ZINC000025052399 556175144 /nfs/dbraw/zinc/17/51/44/556175144.db2.gz DNNBMXBWNVICGL-QFIPXVFZSA-N 0 0 485.638 5.498 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000025142045 556181007 /nfs/dbraw/zinc/18/10/07/556181007.db2.gz VEZYYJQVIMDOKX-LJAQVGFWSA-N 0 0 486.637 6.425 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000025142043 556181088 /nfs/dbraw/zinc/18/10/88/556181088.db2.gz VEZYYJQVIMDOKX-GDLZYMKVSA-N 0 0 486.637 6.425 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000016944327 556182360 /nfs/dbraw/zinc/18/23/60/556182360.db2.gz IRENLNCWNBVNGB-QFIPXVFZSA-N 0 0 474.538 5.606 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000016946376 556183249 /nfs/dbraw/zinc/18/32/49/556183249.db2.gz VHFZKOOQMVOTSL-HMILPKGGSA-N 0 0 485.515 6.045 50 30 JKEARN CCOc1ccc(C(=O)CC(N=Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(F)(F)F)cc1 ZINC000016949143 556183556 /nfs/dbraw/zinc/18/35/56/556183556.db2.gz KXTROVDIDCFUBT-XHPQRKPJSA-N 0 0 478.452 5.720 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C)cc2C)c1-c1ccc(C#N)cc1 ZINC000025146796 556185298 /nfs/dbraw/zinc/18/52/98/556185298.db2.gz HLEJYBRAYMVTDP-UHFFFAOYSA-N 0 0 451.570 6.686 50 30 JKEARN COc1ccccc1CNC(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1 ZINC000025146918 556185552 /nfs/dbraw/zinc/18/55/52/556185552.db2.gz SCVSTEGXMOQJMU-UHFFFAOYSA-N 0 0 477.608 6.085 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(Cl)c2)c1-c1ccc(C#N)cc1 ZINC000025147207 556185795 /nfs/dbraw/zinc/18/57/95/556185795.db2.gz ILXJZZDOYPBGFY-UHFFFAOYSA-N 0 0 457.961 6.722 50 30 JKEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)n(-c2ccccc2C)n1 ZINC000025147672 556186527 /nfs/dbraw/zinc/18/65/27/556186527.db2.gz VYWOUQHENQBLOR-UHFFFAOYSA-N 0 0 450.498 5.148 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2Cl)c1-c1ccc(C#N)cc1 ZINC000025147919 556186798 /nfs/dbraw/zinc/18/67/98/556186798.db2.gz GQFUQKKLJAKGDG-UHFFFAOYSA-N 0 0 457.961 6.722 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(F)cc(F)c2)c1-c1ccc(C#N)cc1 ZINC000025148966 556188496 /nfs/dbraw/zinc/18/84/96/556188496.db2.gz BAEPWDNQIXEMJQ-UHFFFAOYSA-N 0 0 459.496 6.347 50 30 JKEARN CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(C#N)cc1)n2Cc1ccc(C(F)(F)F)cc1 ZINC000025153328 556194297 /nfs/dbraw/zinc/19/42/97/556194297.db2.gz AQAWTBAZGJMRNZ-UHFFFAOYSA-N 0 0 495.526 6.444 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(OC)cc(OC)c2)c1-c1ccc(C#N)cc1 ZINC000025154169 556195284 /nfs/dbraw/zinc/19/52/84/556195284.db2.gz VVYIHDCSNXTTCE-UHFFFAOYSA-N 0 0 483.568 6.086 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1-c1ccc(C#N)cc1 ZINC000025154231 556195291 /nfs/dbraw/zinc/19/52/91/556195291.db2.gz HPNJSAQGOIAWKY-UHFFFAOYSA-N 0 0 491.513 7.088 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(Cl)cc(Cl)c2)c1-c1ccc(C#N)cc1 ZINC000025154456 556195496 /nfs/dbraw/zinc/19/54/96/556195496.db2.gz ZKKBVXAQVJRRQP-UHFFFAOYSA-N 0 0 492.406 7.376 50 30 JKEARN CC(=O)N(c1nc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cs1)c1cccc(C)c1C ZINC000013004519 556196870 /nfs/dbraw/zinc/19/68/70/556196870.db2.gz AQATVDWMFVUEEH-OUKQBFOZSA-N 0 0 459.571 5.467 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCc3cccc4ccccc43)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025161840 556200034 /nfs/dbraw/zinc/20/00/34/556200034.db2.gz REVJIQQAQNBILS-UHFFFAOYSA-N 0 0 497.642 7.229 50 30 JKEARN C=CCn1c(SCc2ccccc2Cl)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162739 556200798 /nfs/dbraw/zinc/20/07/98/556200798.db2.gz HAZMOVZXQIVITD-UHFFFAOYSA-N 0 0 469.013 7.292 50 30 JKEARN C=CCn1c(SCc2c(F)ccc(F)c2F)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025164187 556201607 /nfs/dbraw/zinc/20/16/07/556201607.db2.gz MLZUISVPVSWGFK-UHFFFAOYSA-N 0 0 488.538 7.056 50 30 JKEARN Cc1nn(-c2ccccc2)c(CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c1C#N ZINC000013014436 556205543 /nfs/dbraw/zinc/20/55/43/556205543.db2.gz JDBMLJDGJXMWDL-UHFFFAOYSA-N 0 0 462.582 5.901 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccc([N+](=O)[O-])cc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017041224 556208066 /nfs/dbraw/zinc/20/80/66/556208066.db2.gz GAIDHNANKMHJOQ-HXUWFJFHSA-N 0 0 474.542 5.256 50 30 JKEARN Cc1ccccc1NC(=O)c1c(C)nc(SCc2ccccc2)c(C#N)c1-c1cccc(F)c1 ZINC000013018451 556210541 /nfs/dbraw/zinc/21/05/41/556210541.db2.gz QKXAFPSINUGGSI-UHFFFAOYSA-N 0 0 467.569 6.921 50 30 JKEARN C=CCn1c(=O)c2c3c(sc2nc1SCc1csc(-c2ccccc2)n1)CCCC3 ZINC000025390476 556211862 /nfs/dbraw/zinc/21/18/62/556211862.db2.gz USOHQWZANYPBFX-UHFFFAOYSA-N 0 0 451.642 5.939 50 30 JKEARN COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000025391038 556212199 /nfs/dbraw/zinc/21/21/99/556212199.db2.gz SKHINWSHPJDTEI-UHFFFAOYSA-N 0 0 466.488 6.126 50 30 JKEARN N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000025391364 556212483 /nfs/dbraw/zinc/21/24/83/556212483.db2.gz PMTIPWLJTSIQFG-UHFFFAOYSA-N 0 0 492.354 5.393 50 30 JKEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000017084487 556215424 /nfs/dbraw/zinc/21/54/24/556215424.db2.gz KKWFHPHWCBPLHK-UZBQJPDOSA-N 0 0 475.414 5.314 50 30 JKEARN CC(N=Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(OCc2ccccc2)cc1 ZINC000017086109 556216121 /nfs/dbraw/zinc/21/61/21/556216121.db2.gz GUWHBGCZQHPTBF-LQKURTRISA-N 0 0 468.409 7.532 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000017143391 556225047 /nfs/dbraw/zinc/22/50/47/556225047.db2.gz LDTJLMXPRPQLOJ-GCKNNOKVSA-N 0 0 466.629 6.526 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc(C(F)(F)F)cc1 ZINC000017143933 556225390 /nfs/dbraw/zinc/22/53/90/556225390.db2.gz XMGUVAFVTPLVOT-HXUWFJFHSA-N 0 0 471.475 5.376 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000017145559 556225738 /nfs/dbraw/zinc/22/57/38/556225738.db2.gz BKONXUNWTSKLOX-JOCHJYFZSA-N 0 0 494.341 5.249 50 30 JKEARN O=C1CCCC2=C1[C@H](c1cccc(F)c1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000017155070 556227923 /nfs/dbraw/zinc/22/79/23/556227923.db2.gz BEKPITIPXQVYGZ-IBGZPJMESA-N 0 0 478.505 5.086 50 30 JKEARN CC(C)(C)c1ccc2c(c1)c(-c1cccc(/C=N/O)c1)c1ccccc1c2-c1cccc(/C=N\O)c1 ZINC000025694621 556230835 /nfs/dbraw/zinc/23/08/35/556230835.db2.gz LQVZCSWFTOFUAN-SMVCDFMASA-N 0 0 472.588 8.241 50 30 JKEARN O=C1c2ccccc2-c2ccc(SC3=C4C=CC=C5C(=O)c6ccccc6[C@@H](C=C3)[C@H]54)c3cccc1c32 ZINC000025694564 556230844 /nfs/dbraw/zinc/23/08/44/556230844.db2.gz WRCHMDSATPYOKY-UKPGIYTDSA-N 0 0 492.599 8.060 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(=O)[nH]c(SCc3ccccc3Cl)nc1N2 ZINC000017177780 556232587 /nfs/dbraw/zinc/23/25/87/556232587.db2.gz YCSSQHDQQPVPDA-LJQANCHMSA-N 0 0 465.962 5.398 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)c(OC)c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000017179705 556234428 /nfs/dbraw/zinc/23/44/28/556234428.db2.gz XYQBTTPRQOWRMS-UGDMGKLASA-N 0 0 496.607 6.323 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1OCc1ccccc1 ZINC000025783228 556235063 /nfs/dbraw/zinc/23/50/63/556235063.db2.gz FLVLNJQDCOSNPN-NDEPHWFRSA-N 0 0 495.579 5.276 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2cccs2)cc1 ZINC000025783161 556235081 /nfs/dbraw/zinc/23/50/81/556235081.db2.gz WWUUXIMMSIMKAU-HFJWLAOPSA-N 0 0 471.582 5.152 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)C[C@@]1(C)CC(C)(C)C[C@]2(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1 ZINC000017185158 556235198 /nfs/dbraw/zinc/23/51/98/556235198.db2.gz YEJMKTZZDMGAQJ-DQEYMECFSA-N 0 0 470.522 5.704 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000025783240 556235359 /nfs/dbraw/zinc/23/53/59/556235359.db2.gz SCASAAVSKZRAES-SKCUWOTOSA-N 0 0 495.648 6.112 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000025783242 556235362 /nfs/dbraw/zinc/23/53/62/556235362.db2.gz SCASAAVSKZRAES-DFHRPNOPSA-N 0 0 495.648 6.112 50 30 JKEARN S=c1n(Cc2ccccc2)/c(=N/C(=N/c2ccccc2)c2ccccc2)sn1-c1ccccc1 ZINC000017189697 556235831 /nfs/dbraw/zinc/23/58/31/556235831.db2.gz UNZUAJSBRJQKLX-VIULMGQOSA-N 0 0 478.646 6.797 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000017189602 556235885 /nfs/dbraw/zinc/23/58/85/556235885.db2.gz LBECVGXFOJNTPH-LJQANCHMSA-N 0 0 494.414 5.802 50 30 JKEARN Cc1ccccc1NC1=NC(=S)N(c2ccc(Br)cc2)[C@]12CCOC(C)(C)C2 ZINC000017197376 556238801 /nfs/dbraw/zinc/23/88/01/556238801.db2.gz VLCWULVAKCYMNH-QFIPXVFZSA-N 0 0 458.425 5.921 50 30 JKEARN COc1ccc(C(=O)/C=C/c2ccc(OCc3cccc(C(F)(F)F)c3)c(OC)c2)cc1OC ZINC000013039198 556239339 /nfs/dbraw/zinc/23/93/39/556239339.db2.gz UOWANSQGNMIVOY-JXMROGBWSA-N 0 0 472.459 6.206 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1ccc(F)cc1 ZINC000017242447 556243480 /nfs/dbraw/zinc/24/34/80/556243480.db2.gz HYGMWTLZNRWNEQ-FQEVSTJZSA-N 0 0 479.552 5.953 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000017242511 556243556 /nfs/dbraw/zinc/24/35/56/556243556.db2.gz CZKAMNZALJFKAB-NRFANRHFSA-N 0 0 491.588 5.823 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1cccc(O)c1 ZINC000017242502 556243641 /nfs/dbraw/zinc/24/36/41/556243641.db2.gz IDQMCZZFWQVOJR-FQEVSTJZSA-N 0 0 477.561 5.520 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000017299825 556253352 /nfs/dbraw/zinc/25/33/52/556253352.db2.gz KMYYXQZMDZXQOW-JWFYUTLFSA-N 0 0 495.387 7.651 50 30 JKEARN Cc1cccc(-c2nnc([C@H](C)OC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)o2)c1 ZINC000026462328 556254538 /nfs/dbraw/zinc/25/45/38/556254538.db2.gz FLWSNMDPZWRGHM-SFHVURJKSA-N 0 0 498.564 5.566 50 30 JKEARN N#CC1(NC(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CCCCC1 ZINC000013059162 556254801 /nfs/dbraw/zinc/25/48/01/556254801.db2.gz SQKMQEWSGMWJEQ-UHFFFAOYSA-N 0 0 465.600 5.088 50 30 JKEARN CCOc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017307585 556255174 /nfs/dbraw/zinc/25/51/74/556255174.db2.gz KNRIJXLXKKYCHT-NRFANRHFSA-N 0 0 477.561 5.577 50 30 JKEARN CCOc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4ccc(OC)cc4)nn32)cc1OC ZINC000017315403 556257403 /nfs/dbraw/zinc/25/74/03/556257403.db2.gz RRIXCAWTHZAGFK-XMMPIXPASA-N 0 0 474.561 5.019 50 30 JKEARN C=CCn1c(SCc2cn3cccc(C)c3n2)nc2scc(-c3cccs3)c2c1=O ZINC000013063077 556259027 /nfs/dbraw/zinc/25/90/27/556259027.db2.gz HMGJQOYDYVRNPX-UHFFFAOYSA-N 0 0 450.614 5.621 50 30 JKEARN O=[N+]([O-])c1cc(-c2ccc(C=NN=c3[nH]c4nonc4nc3Nc3ccc(F)cc3)o2)ccc1Cl ZINC000017488786 556261390 /nfs/dbraw/zinc/26/13/90/556261390.db2.gz JGNIZCBDGUWOEP-YSURURNPSA-N 0 0 494.830 5.163 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(O[C@H](NC(=O)CCC)C(Cl)(Cl)Cl)cc2)SC1=S ZINC000026967271 556267525 /nfs/dbraw/zinc/26/75/25/556267525.db2.gz GQGROHDMYQXPJQ-IFCKCIONSA-N 0 0 493.865 5.065 50 30 JKEARN C=CCn1c(-c2ccc(C)cc2)c(NC(=O)c2ccco2)s/c1=N\c1cccc(Cl)c1Cl ZINC000027015927 556268523 /nfs/dbraw/zinc/26/85/23/556268523.db2.gz HOIVSGVFZNUNAL-PNHLSOANSA-N 0 0 484.408 7.096 50 30 JKEARN C=CCn1c(-c2ccc(C)cc2)c(NC(=O)c2ccccc2)s/c1=N\c1ccccc1OC ZINC000027016017 556268536 /nfs/dbraw/zinc/26/85/36/556268536.db2.gz RUWSEOZGIPSKQC-DQSJHHFOSA-N 0 0 455.583 6.204 50 30 JKEARN C=CCn1c(-c2ccccc2)c(NC(=O)OCC)sc1=Nc1ccc(Br)cc1 ZINC000027016044 556268570 /nfs/dbraw/zinc/26/85/70/556268570.db2.gz GULCXEJFIQXMOD-ATJXCDBQSA-N 0 0 458.381 5.966 50 30 JKEARN O=S(=O)(c1ccc(-c2csc(N=NCc3ccc(Cl)cc3Cl)n2)cc1)N1CCCCC1 ZINC000027020402 556270753 /nfs/dbraw/zinc/27/07/53/556270753.db2.gz BKZAVCSNVSNHBK-ZMOGYAJESA-N 0 0 495.457 5.738 50 30 JKEARN O=C1c2cc(Br)ccc2O/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 ZINC000027021677 556271007 /nfs/dbraw/zinc/27/10/07/556271007.db2.gz SMAKYQXTYWYUGY-CFRMEGHHSA-N 0 0 483.321 6.664 50 30 JKEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000017917215 556271340 /nfs/dbraw/zinc/27/13/40/556271340.db2.gz PGWDVCRSMGOUCN-ZZIIXHQDSA-N 0 0 460.555 5.189 50 30 JKEARN CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(CC)cc2)s1 ZINC000027022144 556271383 /nfs/dbraw/zinc/27/13/83/556271383.db2.gz URFFAONQQJLCFI-FQEVSTJZSA-N 0 0 479.627 5.694 50 30 JKEARN C=CCn1c(-c2ccc(C)cc2)c(NC(=O)c2ccco2)s/c1=N\c1ccc(Br)cc1 ZINC000027024753 556272211 /nfs/dbraw/zinc/27/22/11/556272211.db2.gz OYUUNNFWNAYYJB-LCUIJRPUSA-N 0 0 494.414 6.551 50 30 JKEARN COc1cccc(/C=C(\C(=O)c2ccc(Br)cc2)c2nc3ccccc3o2)c1OC ZINC000027025974 556272470 /nfs/dbraw/zinc/27/24/70/556272470.db2.gz GWTYLQYZMSLMHK-NBVRZTHBSA-N 0 0 464.315 6.031 50 30 JKEARN O=C(N[C@@H](Oc1ccc(C=NNc2ccccc2)cc1)C(Cl)(Cl)Cl)c1ccco1 ZINC000027025777 556272491 /nfs/dbraw/zinc/27/24/91/556272491.db2.gz LVZKQAGNGMRABP-BBMHEYIBSA-N 0 0 452.725 5.231 50 30 JKEARN O=C1C[C@@H](SC(=NCCc2ccccc2)Nc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1 ZINC000018006364 556275363 /nfs/dbraw/zinc/27/53/63/556275363.db2.gz UNRGCVNDXHWMQB-JOCHJYFZSA-N 0 0 481.980 5.364 50 30 JKEARN CCn1c(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1cccs1 ZINC000027444568 556278304 /nfs/dbraw/zinc/27/83/04/556278304.db2.gz LBHHXBJHPGOGJU-OAHLLOKOSA-N 0 0 451.602 5.119 50 30 JKEARN Cc1cccc2oc(-c3ccc(NC=c4c(C)c(C#N)c5nc6ccccc6n5c4=O)cc3)nc21 ZINC000027472192 556279719 /nfs/dbraw/zinc/27/97/19/556279719.db2.gz HAQHLTOZQZCRFL-FJEPWZHXSA-N 0 0 457.493 6.240 50 30 JKEARN O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)c1ccc2ccccc2c1 ZINC000027474084 556279791 /nfs/dbraw/zinc/27/97/91/556279791.db2.gz SUFBFAIWVGSQCM-FUAFWRQJSA-N 0 0 478.595 8.092 50 30 JKEARN O=C1/C(=C\c2ccc(Sc3ncccn3)o2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 ZINC000018046725 556279863 /nfs/dbraw/zinc/27/98/63/556279863.db2.gz IUHIZZALYBMSOJ-ICFQFCHLSA-N 0 0 484.606 5.894 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000027499072 556281046 /nfs/dbraw/zinc/28/10/46/556281046.db2.gz KWLYAUONMUMYCP-HRFSGMKKSA-N 0 0 459.561 6.063 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000027499077 556281146 /nfs/dbraw/zinc/28/11/46/556281146.db2.gz KWLYAUONMUMYCP-CCLHPLFOSA-N 0 0 459.561 6.063 50 30 JKEARN Cc1cc(I)cc(/C=N/c2cccc(NC(=O)c3ccccc3Cl)c2)c1O ZINC000027501163 556282119 /nfs/dbraw/zinc/28/21/19/556282119.db2.gz MPVGQGYGQLWDJB-WYMPLXKRSA-N 0 0 490.728 5.962 50 30 JKEARN Cc1ccc(S(=O)(=O)N=C2C=C(Nc3c(C)cc(C)cc3C)C(=O)c3ccccc32)c(C)c1 ZINC000018067003 556282617 /nfs/dbraw/zinc/28/26/17/556282617.db2.gz KQPXUQWUUQRPEX-FAJYDZGRSA-N 0 0 458.583 5.599 50 30 JKEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(N=Nc4ccccc4)cc3)C(=O)[C@@H]12 ZINC000027519689 556283069 /nfs/dbraw/zinc/28/30/69/556283069.db2.gz LMUBYGYMRZCQLI-WIYFVFIQSA-N 0 0 483.527 5.852 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC(C)C ZINC000018067795 556283115 /nfs/dbraw/zinc/28/31/15/556283115.db2.gz OZYNYLLYZNXAET-SANMLTNESA-N 0 0 458.602 6.025 50 30 JKEARN Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000027520701 556283559 /nfs/dbraw/zinc/28/35/59/556283559.db2.gz RUJCKCOEEBVASZ-GRSHGNNSSA-N 0 0 487.368 6.201 50 30 JKEARN COc1ccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)cc1CSc1ccccn1 ZINC000027520752 556283663 /nfs/dbraw/zinc/28/36/63/556283663.db2.gz OBJBLSYZSBQVRT-OPEKNORGSA-N 0 0 452.794 6.789 50 30 JKEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000027522327 556286044 /nfs/dbraw/zinc/28/60/44/556286044.db2.gz VZRZXAPCRWTGJT-DCBAJMHUSA-N 0 0 481.980 5.948 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)c1 ZINC000027522454 556286402 /nfs/dbraw/zinc/28/64/02/556286402.db2.gz DYFLZMISFWLUTO-AOKXBXCXSA-N 0 0 463.990 5.809 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000027522588 556286642 /nfs/dbraw/zinc/28/66/42/556286642.db2.gz IRSHHCJEOCIHOR-XOFWUJAUSA-N 0 0 493.972 5.229 50 30 JKEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000027522635 556286693 /nfs/dbraw/zinc/28/66/93/556286693.db2.gz XRQCDINCFYGFJQ-YRUIYKTESA-N 0 0 497.979 5.648 50 30 JKEARN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cccc([N+](=O)[O-])c3)o1)C1c3ccccc3C2c2ccccc21 ZINC000018100508 556287703 /nfs/dbraw/zinc/28/77/03/556287703.db2.gz BUYVLISKTUABQN-PYAUOHCOSA-N 0 0 489.487 5.081 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccccc3c2=O)cc1OC ZINC000018106353 556288544 /nfs/dbraw/zinc/28/85/44/556288544.db2.gz BCVNRUWVBAVXIF-LDLUVENISA-N 0 0 494.547 5.790 50 30 biogenic JKEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(OC)cc3)S2)c1 ZINC000018107502 556288585 /nfs/dbraw/zinc/28/85/85/556288585.db2.gz XFBJCWVFWJJRLE-YMVPSHTBSA-N 0 0 495.626 5.316 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc(OC)c1OC ZINC000018106905 556288591 /nfs/dbraw/zinc/28/85/91/556288591.db2.gz HRVLEZPULQITFY-MRDQGFSESA-N 0 0 457.530 5.087 50 30 JKEARN Cc1ccc(S(=O)(=O)CNC(=NC(=S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1 ZINC000018114073 556289297 /nfs/dbraw/zinc/28/92/97/556289297.db2.gz JQFAJWWVEYHTFZ-UHFFFAOYSA-N 0 0 499.661 6.297 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCCC4)c3ccccc3n2)cc1 ZINC000027528327 556290216 /nfs/dbraw/zinc/29/02/16/556290216.db2.gz XJQOWIGHWWMQBT-UHFFFAOYSA-N 0 0 451.595 7.055 50 30 JKEARN CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000018122974 556291087 /nfs/dbraw/zinc/29/10/87/556291087.db2.gz NXTQXTCAKTWGHY-NDEPHWFRSA-N 0 0 465.597 6.209 50 30 JKEARN Cc1cc(-c2ccc(/N=C/c3ccc(Cl)cc3)c(C)c2)ccc1/N=C/c1ccc(Cl)cc1 ZINC000018122894 556291113 /nfs/dbraw/zinc/29/11/13/556291113.db2.gz LXLFCMHTDRGUBY-LTTYKRRRSA-N 0 0 457.404 8.778 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000027531056 556291364 /nfs/dbraw/zinc/29/13/64/556291364.db2.gz QBXOJTGQUYVOGW-RUZDIDTESA-N 0 0 479.536 5.567 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccc(OC(C)C)cc1 ZINC000018128382 556291917 /nfs/dbraw/zinc/29/19/17/556291917.db2.gz RDQCIVDIVFLDMT-QXNWPYRLSA-N 0 0 480.608 6.703 50 30 JKEARN CN(C)c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1 ZINC000018130614 556292210 /nfs/dbraw/zinc/29/22/10/556292210.db2.gz GYMRQZZMHZXWDJ-VDTYKYKFSA-N 0 0 460.625 6.911 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000027531876 556292331 /nfs/dbraw/zinc/29/23/31/556292331.db2.gz CQNLEQYVGDVEJL-YHAMSUFESA-N 0 0 455.470 5.303 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000018137806 556292913 /nfs/dbraw/zinc/29/29/13/556292913.db2.gz NFFVKYRXNAKUMF-VWLOTQADSA-N 0 0 471.428 7.327 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccc(Cl)c2Cl)nc1 ZINC000027532792 556293259 /nfs/dbraw/zinc/29/32/59/556293259.db2.gz PKFYSYKKAUXXJW-NRFANRHFSA-N 0 0 470.400 5.940 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(C(C)(C)C)cc3)C2)cc1 ZINC000018141591 556293316 /nfs/dbraw/zinc/29/33/16/556293316.db2.gz DELQMJHZFPGBKI-GTYOFVGBSA-N 0 0 494.635 6.913 50 30 JKEARN CCOC(=O)c1cccc(NC(=O)C2=C/C(=N/c3ccc(N(CC)CC)cc3)c3ccccc3C2=O)c1 ZINC000018142479 556293364 /nfs/dbraw/zinc/29/33/64/556293364.db2.gz JIUCEKNRPGFRNB-QVTSOHHYSA-N 0 0 495.579 5.592 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4cccs4)C3)[C@@H]2c2ccc(C)o2)cc1 ZINC000018143784 556293623 /nfs/dbraw/zinc/29/36/23/556293623.db2.gz OLCKBVIUMJUNFE-UZTOHYMASA-N 0 0 489.593 5.763 50 30 JKEARN CCCCCC(=O)N1c2cc(C)ccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000018143896 556293647 /nfs/dbraw/zinc/29/36/47/556293647.db2.gz WXEAZZFEJONOEK-BNHRFMORSA-N 0 0 496.626 7.615 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547085 556294920 /nfs/dbraw/zinc/29/49/20/556294920.db2.gz VOARDOZGPZXKKL-QFIPXVFZSA-N 0 0 456.920 5.861 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547557 556294929 /nfs/dbraw/zinc/29/49/29/556294929.db2.gz NBRSALDDBKWEHO-JOCHJYFZSA-N 0 0 455.480 5.343 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000027547663 556295154 /nfs/dbraw/zinc/29/51/54/556295154.db2.gz VCECZGFACJEACM-KMRXNPHXSA-N 0 0 498.623 6.548 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547947 556295160 /nfs/dbraw/zinc/29/51/60/556295160.db2.gz NEBBBHNWEGGPBJ-FQEVSTJZSA-N 0 0 460.521 6.010 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000018159157 556296208 /nfs/dbraw/zinc/29/62/08/556296208.db2.gz IBOGDIMUYJIEHW-PPHZAIPVSA-N 0 0 460.936 6.400 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(Cl)c2)cc1OC ZINC000018164321 556296921 /nfs/dbraw/zinc/29/69/21/556296921.db2.gz RAFBYHAWWPKEAX-MYUZEXMDSA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000018163933 556296988 /nfs/dbraw/zinc/29/69/88/556296988.db2.gz IWWUYCPWIQTPEC-RUZDIDTESA-N 0 0 460.574 5.255 50 30 JKEARN O=C(c1ccccc1)N1C(=S)N(c2ccccn2)C(=Nc2ccccc2)C1=Nc1ccccc1 ZINC000018167180 556297262 /nfs/dbraw/zinc/29/72/62/556297262.db2.gz WYXBGZIUFLMIHM-UHFFFAOYSA-N 0 0 461.550 5.789 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000018172514 556297691 /nfs/dbraw/zinc/29/76/91/556297691.db2.gz JFXZBHQMTDIWTH-CHJDUVSTSA-N 0 0 466.581 6.314 50 30 JKEARN C(=N/c1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1)\c1cccc2ccccc12 ZINC000018173375 556297965 /nfs/dbraw/zinc/29/79/65/556297965.db2.gz AZOMFUIEYVFQCN-AMLVYAFNSA-N 0 0 478.639 8.468 50 30 JKEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCCC3)ccc1COc1ccccc1Br ZINC000018172707 556298009 /nfs/dbraw/zinc/29/80/09/556298009.db2.gz GILZZOFFEGJBNU-UHFFFAOYSA-N 0 0 478.390 5.821 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1F ZINC000027572048 556298927 /nfs/dbraw/zinc/29/89/27/556298927.db2.gz OJSYOBIMAGIFAH-UHFFFAOYSA-N 0 0 495.978 6.158 50 30 JKEARN COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1OC ZINC000018179680 556299080 /nfs/dbraw/zinc/29/90/80/556299080.db2.gz BLYNKRXGSRMZCK-NRFANRHFSA-N 0 0 474.479 5.409 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCc1cccc2ccccc21 ZINC000018182373 556300091 /nfs/dbraw/zinc/30/00/91/556300091.db2.gz XEKJWGRDBMGPJY-OCSSWDANSA-N 0 0 452.579 6.990 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1cccc(Cl)c1 ZINC000018190108 556300355 /nfs/dbraw/zinc/30/03/55/556300355.db2.gz BQNPOLCBZCCWGQ-PPHZAIPVSA-N 0 0 477.391 6.914 50 30 JKEARN COc1ccc(/C=C/C(/C=C/c2ccc(OC)cc2)=NNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000018194443 556301933 /nfs/dbraw/zinc/30/19/33/556301933.db2.gz YRWYSMQCUZXFBP-PWHKKFIBSA-N 0 0 462.571 5.073 50 30 JKEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2OC)c1 ZINC000013101681 556302351 /nfs/dbraw/zinc/30/23/51/556302351.db2.gz AOQQUJMDUWSLPK-UHFFFAOYSA-N 0 0 490.503 5.348 50 30 JKEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000018195642 556302617 /nfs/dbraw/zinc/30/26/17/556302617.db2.gz NMGSVGCNLKFKLG-SANMLTNESA-N 0 0 493.563 5.318 50 30 JKEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1cc(Br)ccc1O)C1=C(CCCC1=O)N2 ZINC000018195752 556302828 /nfs/dbraw/zinc/30/28/28/556302828.db2.gz UPXLPNCNWBSZLS-JOCHJYFZSA-N 0 0 464.363 5.522 50 30 JKEARN C=C(C)CN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C)cc1C ZINC000013102039 556302966 /nfs/dbraw/zinc/30/29/66/556302966.db2.gz BSLQEHPNQQPHBH-UHFFFAOYSA-N 0 0 455.649 5.198 50 30 JKEARN Cc1nn(-c2ccc(C)cc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196219 556303064 /nfs/dbraw/zinc/30/30/64/556303064.db2.gz ORADHSBJPVUNJN-NIYFSFCBSA-N 0 0 486.040 7.162 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018196883 556303382 /nfs/dbraw/zinc/30/33/82/556303382.db2.gz SJJCXBQIDKFTRN-AOMKIAJQSA-N 0 0 484.537 5.094 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018197032 556303772 /nfs/dbraw/zinc/30/37/72/556303772.db2.gz GLDUXCLMUPZVCG-MHZLTWQESA-N 0 0 468.645 6.536 50 30 JKEARN COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018197547 556304032 /nfs/dbraw/zinc/30/40/32/556304032.db2.gz IZHBUXWYLSGGAG-MYYSRTQBSA-N 0 0 496.426 6.486 50 30 JKEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c(OC)c1 ZINC000018197538 556304115 /nfs/dbraw/zinc/30/41/15/556304115.db2.gz RBSKJBKQUUFINT-FYSMJZIKSA-N 0 0 499.592 5.203 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Cl)ccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018197737 556304411 /nfs/dbraw/zinc/30/44/11/556304411.db2.gz NLQRSUGGKOONTL-IVCQMTBJSA-N 0 0 488.012 6.559 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018197875 556304471 /nfs/dbraw/zinc/30/44/71/556304471.db2.gz QNQXZCUECVMLEE-AVRWGWEMSA-N 0 0 455.945 6.385 50 30 JKEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000018197958 556304671 /nfs/dbraw/zinc/30/46/71/556304671.db2.gz HUPDMEGEXFQICO-SIBVEZHUSA-N 0 0 484.581 5.343 50 30 JKEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000018197952 556304724 /nfs/dbraw/zinc/30/47/24/556304724.db2.gz HUPDMEGEXFQICO-NIYFSFCBSA-N 0 0 484.581 5.343 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cccc(OCc4ccccc4)c3)C12 ZINC000018197946 556304730 /nfs/dbraw/zinc/30/47/30/556304730.db2.gz VPHQXIPVFDLYFC-KBMIEXCESA-N 0 0 454.555 5.334 50 30 JKEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 ZINC000013108090 556304886 /nfs/dbraw/zinc/30/48/86/556304886.db2.gz GULONUGEMAMDFQ-UHFFFAOYSA-N 0 0 460.603 5.606 50 30 JKEARN CN(CC(=O)Nc1ccccc1SCC#N)Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000013108150 556304898 /nfs/dbraw/zinc/30/48/98/556304898.db2.gz LDUQZPJANRLADI-UHFFFAOYSA-N 0 0 470.392 5.395 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(-c4ccccc4)cc3)C2)cc1OC ZINC000018198417 556305331 /nfs/dbraw/zinc/30/53/31/556305331.db2.gz MQKDGAIKVMAJRX-DFHRPNOPSA-N 0 0 478.552 5.378 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)cc3Cl)C2)cc1OC ZINC000018198470 556305639 /nfs/dbraw/zinc/30/56/39/556305639.db2.gz NBNFLEJOXVJPJF-MCMMXHMISA-N 0 0 471.344 5.018 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccc(-c4ccccc4)cc3)C12 ZINC000018198815 556305876 /nfs/dbraw/zinc/30/58/76/556305876.db2.gz HTPBEQFVWHJRSQ-RUZDIDTESA-N 0 0 465.582 5.654 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@H]3c2ccccc2)cc1OC ZINC000018198613 556306022 /nfs/dbraw/zinc/30/60/22/556306022.db2.gz GNYZMRPPKNZOPJ-FNZWTVRRSA-N 0 0 493.563 5.141 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3cccc(Cl)c3Cl)C12 ZINC000018198809 556306032 /nfs/dbraw/zinc/30/60/32/556306032.db2.gz DYODENUATHRHGM-IBGZPJMESA-N 0 0 458.374 5.294 50 30 JKEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000027792596 556306875 /nfs/dbraw/zinc/30/68/75/556306875.db2.gz PZCYYLMXDRIDOU-QFIPXVFZSA-N 0 0 467.569 5.373 50 30 JKEARN Nc1nc2n(n1)[C@@H](c1cccc(Oc3ccccc3)c1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018199828 556307286 /nfs/dbraw/zinc/30/72/86/556307286.db2.gz LZKYXYJJJVEVMT-MWTRTKDXSA-N 0 0 455.543 5.130 50 30 JKEARN CC(C)(C)c1cc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(N)nn32)cc(C(C)(C)C)c1O ZINC000018200709 556308212 /nfs/dbraw/zinc/30/82/12/556308212.db2.gz GLWYZRXHWJSWGE-PEBXRYMYSA-N 0 0 475.593 5.170 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C(F)(F)F)cc2)cc1OC ZINC000018200593 556308232 /nfs/dbraw/zinc/30/82/32/556308232.db2.gz DVNWJSJAKRHOGN-XOBRGWDASA-N 0 0 485.462 5.110 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Cl)c(Cl)c3)C2)cc1OC ZINC000018200925 556308678 /nfs/dbraw/zinc/30/86/78/556308678.db2.gz LRNIJALUJGNTFR-FPTDNZKUSA-N 0 0 471.344 5.018 50 30 JKEARN Cc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4Cl)CC3=Nc3ccccc3N2C(=O)CCO)cc1 ZINC000027839558 556309029 /nfs/dbraw/zinc/30/90/29/556309029.db2.gz SKSIDSVGKRUUHZ-ACSYHNTCSA-N 0 0 486.999 5.931 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000018203759 556309348 /nfs/dbraw/zinc/30/93/48/556309348.db2.gz XMCUISIXYCDHFZ-LGGPFLRQSA-N 0 0 494.978 7.147 50 30 JKEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)Nc2cc(F)ccc2F)c1 ZINC000013110013 556310736 /nfs/dbraw/zinc/31/07/36/556310736.db2.gz GAHWFOBTFDXSNP-UHFFFAOYSA-N 0 0 496.457 5.617 50 30 JKEARN Cc1ccccc1OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000027988903 556311269 /nfs/dbraw/zinc/31/12/69/556311269.db2.gz UBBMZRNBMJFAMR-DEOSSOPVSA-N 0 0 496.390 6.349 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000027988923 556311356 /nfs/dbraw/zinc/31/13/56/556311356.db2.gz ZLTBJWISBCTEMQ-HSZRJFAPSA-N 0 0 495.362 5.732 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1 ZINC000027988877 556311455 /nfs/dbraw/zinc/31/14/55/556311455.db2.gz UTVRRKVHBNGNHX-SANMLTNESA-N 0 0 480.520 5.341 50 30 JKEARN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000013111168 556312010 /nfs/dbraw/zinc/31/20/10/556312010.db2.gz LWVLYAUSXATZRX-CVKSISIWSA-N 0 0 462.506 5.074 50 30 JKEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc(OC)c1OC ZINC000028052237 556314577 /nfs/dbraw/zinc/31/45/77/556314577.db2.gz YXBVARCFLPSIBW-IQMFZBJNSA-N 0 0 480.948 5.620 50 30 JKEARN COc1cc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000028052245 556314597 /nfs/dbraw/zinc/31/45/97/556314597.db2.gz ZZKBNDHLOURCSI-OYLFLEFRSA-N 0 0 480.948 5.620 50 30 JKEARN COc1ccc(OC)c([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1 ZINC000028052202 556314670 /nfs/dbraw/zinc/31/46/70/556314670.db2.gz DATKQVUDEHFTHV-NPMXOYFQSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(Br)c2)cc1OC ZINC000028052582 556314961 /nfs/dbraw/zinc/31/49/61/556314961.db2.gz CCKICCXFPIYKCQ-MWTRTKDXSA-N 0 0 495.373 5.721 50 30 JKEARN CCOc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000028052643 556314965 /nfs/dbraw/zinc/31/49/65/556314965.db2.gz CFICCHXFNWDPFW-AVRWGWEMSA-N 0 0 460.530 5.357 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2Cl)cc1OC ZINC000028052608 556314981 /nfs/dbraw/zinc/31/49/81/556314981.db2.gz IZIIUDGUSMVLLA-FATZIPQQSA-N 0 0 485.367 6.265 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[NH+](CC(C)C)CC(C)C)C1=O)cn2C ZINC000028182441 556316132 /nfs/dbraw/zinc/31/61/32/556316132.db2.gz ZLRZQFAKPQVGFC-RAWMCFOBSA-N 0 0 462.590 5.623 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OCCCC)c1 ZINC000018250068 556316286 /nfs/dbraw/zinc/31/62/86/556316286.db2.gz WMDXJCIHSAHGSX-SSEXGKCCSA-N 0 0 488.672 7.589 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4ccc(C(=O)OC)cc4)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182553 556316364 /nfs/dbraw/zinc/31/63/64/556316364.db2.gz PNCKTMXSIZJKDC-WKIKZPBSSA-N 0 0 483.520 5.652 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(C(=O)OC)cc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182569 556316663 /nfs/dbraw/zinc/31/66/63/556316663.db2.gz HHRHLZDIENRVMK-VYYCAZPPSA-N 0 0 497.547 5.960 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Cl)cc4Cl)c3C)C2=O)c2ccccc21 ZINC000028182607 556316691 /nfs/dbraw/zinc/31/66/91/556316691.db2.gz MNCFSVFTVAUIEO-ROTLSHHCSA-N 0 0 478.375 7.472 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)c2cc(OC)ccc21 ZINC000028182804 556316851 /nfs/dbraw/zinc/31/68/51/556316851.db2.gz SGRIDURZBZHTAS-VYYCAZPPSA-N 0 0 468.553 5.624 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc([O-])c3C[N@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c2cc(OC)ccc21 ZINC000028182820 556316958 /nfs/dbraw/zinc/31/69/58/556316958.db2.gz OAMNMKOFZPJRSV-FMOHEFILSA-N 0 0 460.574 5.470 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1OC ZINC000018275824 556318248 /nfs/dbraw/zinc/31/82/48/556318248.db2.gz AAVSBUOOBGXKPG-JMQGSBJISA-N 0 0 470.525 5.412 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=S)Nc2ccccc2)cc1 ZINC000018276134 556318266 /nfs/dbraw/zinc/31/82/66/556318266.db2.gz CEBSZZPTBSXEMS-MHZLTWQESA-N 0 0 483.637 6.709 50 30 JKEARN COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000018277034 556318369 /nfs/dbraw/zinc/31/83/69/556318369.db2.gz HMLHXJUPWMTLFN-MHZLTWQESA-N 0 0 480.564 5.930 50 30 JKEARN Cc1cc(C)nc(NC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000018283684 556318615 /nfs/dbraw/zinc/31/86/15/556318615.db2.gz HQLPYBUTUYXMJN-UHFFFAOYSA-N 0 0 471.948 6.260 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000018286117 556318978 /nfs/dbraw/zinc/31/89/78/556318978.db2.gz OHMXCTHUTYFUBL-CLYVBNDRSA-N 0 0 471.513 5.592 50 30 JKEARN CCn1c(SCC(=O)NC2(C#N)CCCC2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000013114364 556319246 /nfs/dbraw/zinc/31/92/46/556319246.db2.gz MOQFIVMWFYLLIR-UHFFFAOYSA-N 0 0 482.613 5.225 50 30 JKEARN CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 ZINC000018286658 556319278 /nfs/dbraw/zinc/31/92/78/556319278.db2.gz KSDJXFDPWRHOGJ-MUUNZHRXSA-N 0 0 483.587 6.349 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(N(C)C)cc3)CC(=O)C2[C@H]1c1cccs1 ZINC000018324926 556319929 /nfs/dbraw/zinc/31/99/29/556319929.db2.gz DMWDXODJVBEXCB-XHCCPWGMSA-N 0 0 457.599 5.735 50 30 JKEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c1C#N ZINC000013114644 556320049 /nfs/dbraw/zinc/32/00/49/556320049.db2.gz COBMUGTTXMIAQY-NRFANRHFSA-N 0 0 475.643 5.472 50 30 JKEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Cl)c1OCc1cccc(F)c1 ZINC000028617775 556337116 /nfs/dbraw/zinc/33/71/16/556337116.db2.gz UUXNVTSZYXOWLO-DBFSUHOCSA-N 0 0 482.943 5.624 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000019315113 556340577 /nfs/dbraw/zinc/34/05/77/556340577.db2.gz LDFPTMMYIKYQCQ-QFIPXVFZSA-N 0 0 488.422 5.548 50 30 JKEARN N#Cc1ccc(S(=O)(=O)n2c(COc3ccc(Cl)cc3Cl)nc3ccccc32)cc1 ZINC000013129245 556351372 /nfs/dbraw/zinc/35/13/72/556351372.db2.gz WCAGSYGGUICFQP-UHFFFAOYSA-N 0 0 458.326 5.031 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019535398 556352976 /nfs/dbraw/zinc/35/29/76/556352976.db2.gz DVIHYYGAXGVADV-DEOSSOPVSA-N 0 0 453.579 5.184 50 30 JKEARN CN(C)/C=C(\C=N\OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000029763301 556356919 /nfs/dbraw/zinc/35/69/19/556356919.db2.gz FXJMTWDBKRIUPT-KTNWWYKBSA-N 0 0 461.176 5.887 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1-c1ccccc1 ZINC000013134132 556361674 /nfs/dbraw/zinc/36/16/74/556361674.db2.gz CNJVJGWCCYPXGA-QGZVFWFLSA-N 0 0 494.576 5.026 50 30 JKEARN N#Cc1c2c(sc1/N=C/c1cc(Br)ccc1O)CN(Cc1ccccc1)CC2 ZINC000019720343 556361881 /nfs/dbraw/zinc/36/18/81/556361881.db2.gz MVOXVPMYOSWABT-BRJLIKDPSA-N 0 0 452.377 5.397 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3nnc(SCc4ccc(C#N)cc4)s3)c3ccccc3n2)cc1 ZINC000013134522 556363564 /nfs/dbraw/zinc/36/35/64/556363564.db2.gz JNDJWOWVRQIMTK-UHFFFAOYSA-N 0 0 493.617 6.478 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013134575 556364008 /nfs/dbraw/zinc/36/40/08/556364008.db2.gz ALOHGNCACNRBMF-UHFFFAOYSA-N 0 0 458.455 5.025 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019760499 556366776 /nfs/dbraw/zinc/36/67/76/556366776.db2.gz BZCMGWNRCVFGIK-ZBLYBZFDSA-N 0 0 457.570 5.630 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCCC2)[C@H]3c2ccncc2)cc1 ZINC000019761006 556366794 /nfs/dbraw/zinc/36/67/94/556366794.db2.gz ZNSRYKOOOBMWBH-JIPXPUAJSA-N 0 0 472.585 5.328 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000019761578 556366814 /nfs/dbraw/zinc/36/68/14/556366814.db2.gz AMYWHFYWSGWPSB-MHECFPHRSA-N 0 0 451.950 5.273 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccncc2)cc1 ZINC000019760747 556366816 /nfs/dbraw/zinc/36/68/16/556366816.db2.gz QSIMVHYUETVKLU-PWUYWRBVSA-N 0 0 494.591 5.238 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]3c2ccncc2)cc1 ZINC000019760750 556366880 /nfs/dbraw/zinc/36/68/80/556366880.db2.gz QSIMVHYUETVKLU-FUFSCUOVSA-N 0 0 494.591 5.238 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 ZINC000019761962 556367069 /nfs/dbraw/zinc/36/70/69/556367069.db2.gz YTUDVERPOMYTCB-IBVKSMDESA-N 0 0 480.004 5.909 50 30 JKEARN C[C@@H]1CN(Cc2csc(NC(=O)C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)n2)C[C@@H](C)O1 ZINC000030570901 556367457 /nfs/dbraw/zinc/36/74/57/556367457.db2.gz RNLREESFRKAKSF-KHCICDEESA-N 0 0 475.618 5.348 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019762411 556367442 /nfs/dbraw/zinc/36/74/42/556367442.db2.gz ZHHJIELRLNMQFU-FNZWTVRRSA-N 0 0 477.004 5.973 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000019762403 556367491 /nfs/dbraw/zinc/36/74/91/556367491.db2.gz ZHHJIELRLNMQFU-FQRUVTKNSA-N 0 0 477.004 5.973 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000019770325 556367839 /nfs/dbraw/zinc/36/78/39/556367839.db2.gz JDUFVDKZZUVZIG-VWLOTQADSA-N 0 0 461.558 5.051 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019770818 556368074 /nfs/dbraw/zinc/36/80/74/556368074.db2.gz LIIWWSCGTQIXCM-SANMLTNESA-N 0 0 475.585 5.094 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000019770823 556368411 /nfs/dbraw/zinc/36/84/11/556368411.db2.gz YRQUDJOZVPHPBP-WAIKUNEKSA-N 0 0 456.369 5.918 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000019771107 556368426 /nfs/dbraw/zinc/36/84/26/556368426.db2.gz LURUBBCVGYXTGV-MZNJEOGPSA-N 0 0 481.976 5.282 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000019771068 556368539 /nfs/dbraw/zinc/36/85/39/556368539.db2.gz LYBFPNUAZWKUFM-GKVSMKOHSA-N 0 0 481.976 5.282 50 30 JKEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772366 556368881 /nfs/dbraw/zinc/36/88/81/556368881.db2.gz YOIFMLFYOVWMCB-VFNWGFHPSA-N 0 0 463.496 5.032 50 30 biogenic JKEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000030679068 556369705 /nfs/dbraw/zinc/36/97/05/556369705.db2.gz MKHOJSFTHKYIJP-UHFFFAOYSA-N 0 0 498.608 5.405 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(I)c2)C2=C(CCCC2=O)N1 ZINC000019798093 556375942 /nfs/dbraw/zinc/37/59/42/556375942.db2.gz HXHNNSXBXVCMTP-OAQYLSRUSA-N 0 0 491.369 5.135 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019805406 556379069 /nfs/dbraw/zinc/37/90/69/556379069.db2.gz ZLRWBVRNJWNASS-KDYSTLNUSA-N 0 0 486.568 5.832 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc3ccccc32)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019805427 556379439 /nfs/dbraw/zinc/37/94/39/556379439.db2.gz ZCLMLLJGGQCWRU-WBBHLRKXSA-N 0 0 491.631 7.077 50 30 JKEARN CSc1sc(C)cc1[C@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000019808420 556379890 /nfs/dbraw/zinc/37/98/90/556379890.db2.gz JNOCWSIFZSZWTC-IBGZPJMESA-N 0 0 460.571 5.663 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000019808989 556380151 /nfs/dbraw/zinc/38/01/51/556380151.db2.gz KDZKRTUCWGVXTK-QFIPXVFZSA-N 0 0 470.447 5.041 50 30 JKEARN COc1ccccc1N1CCN(c2nc(SC)nc(-c3ccc(C(C)(C)C)cc3)c2C#N)CC1 ZINC000019820395 556389664 /nfs/dbraw/zinc/38/96/64/556389664.db2.gz CQLGWVUXDQBGCY-UHFFFAOYSA-N 0 0 473.646 5.370 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000019827915 556397367 /nfs/dbraw/zinc/39/73/67/556397367.db2.gz CQMPUAJUSILMGV-HSZRJFAPSA-N 0 0 466.375 5.203 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2F)cc1 ZINC000019830886 556397984 /nfs/dbraw/zinc/39/79/84/556397984.db2.gz IALJCBWTJKHTMS-XHCCPWGMSA-N 0 0 475.560 5.682 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019831198 556398386 /nfs/dbraw/zinc/39/83/86/556398386.db2.gz PAJSQDJOQZZVTF-DEOSSOPVSA-N 0 0 479.960 5.416 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000019831394 556398531 /nfs/dbraw/zinc/39/85/31/556398531.db2.gz DMLKDQFVGGTHFZ-SIBVEZHUSA-N 0 0 471.578 6.075 50 30 JKEARN Cc1ccc(C(=O)Nc2sc(N=NCc3cccc(Cl)c3)nc2-c2ccc(C)cc2)cc1 ZINC000031829215 556408306 /nfs/dbraw/zinc/40/83/06/556408306.db2.gz GNFVHZPMDCEEPS-DICXZTSXSA-N 0 0 460.990 6.779 50 30 JKEARN CCOC(=O)Cc1csc(N=NCc2ccc(OCc3c(Cl)cccc3Cl)c(OC)c2)n1 ZINC000031833913 556408527 /nfs/dbraw/zinc/40/85/27/556408527.db2.gz YMTKJXSUBAZEJG-GATIEOLUSA-N 0 0 494.400 5.589 50 30 JKEARN COc1cc(CN=Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc(Br)c1O ZINC000031854562 556409022 /nfs/dbraw/zinc/40/90/22/556409022.db2.gz YLSQLXKLOAOCLC-YXSASFKJSA-N 0 0 473.179 6.040 50 30 JKEARN COc1ccc(-c2csc(N=NC3C[C@H](c4ccccc4)Oc4ccc(C)cc43)n2)cc1OC ZINC000031937034 556411537 /nfs/dbraw/zinc/41/15/37/556411537.db2.gz BKXPULAVRGOJAE-ZBYZGLKJSA-N 0 0 471.582 6.476 50 30 JKEARN Cc1ccc2c(c1)C(N=Nc1nc(-c3cc4ccccc4o3)cs1)C[C@H](c1ccccc1)O2 ZINC000032011575 556412526 /nfs/dbraw/zinc/41/25/26/556412526.db2.gz ARKHBTPZKORURD-ZBYZGLKJSA-N 0 0 451.551 7.205 50 30 JKEARN Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N=NCc1cc2c(cc1Br)OCO2 ZINC000032121693 556426285 /nfs/dbraw/zinc/42/62/85/556426285.db2.gz IVHGWKUWHYRLJK-VJVWGREKSA-N 0 0 459.115 5.199 50 30 JKEARN COc1cc(C=NNc2cccc(C(F)(F)F)c2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000032465104 556435912 /nfs/dbraw/zinc/43/59/12/556435912.db2.gz RJVKODVHRSYMEM-MUXKCCDJSA-N 0 0 457.452 5.486 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cc(Br)ccc1O ZINC000032511736 556443835 /nfs/dbraw/zinc/44/38/35/556443835.db2.gz UDWJDMMLGXFQOR-FPOVZHCZSA-N 0 0 450.332 5.197 50 30 JKEARN O=C(Nc1s/c(=N\N=C/c2ccccc2)n(-c2ccccc2)c1-c1ccccc1)c1ccccc1 ZINC000032623432 556453360 /nfs/dbraw/zinc/45/33/60/556453360.db2.gz YGVYDKLZFDPTAO-KISRQVFUSA-N 0 0 474.589 6.393 50 30 JKEARN C=CCOc1ccc(C(=O)Nc2sc3c(c2-c2nc(-c4ccc(C)cc4)no2)CCCC3)cc1 ZINC000032624590 556454556 /nfs/dbraw/zinc/45/45/56/556454556.db2.gz AWPPICCKRSNNQC-UHFFFAOYSA-N 0 0 471.582 6.469 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COc3ccc(NC(=O)c4ccccc4Cl)cc3)sc2C1 ZINC000032666295 556466786 /nfs/dbraw/zinc/46/67/86/556466786.db2.gz SQMMNVYVTJXZMG-OAHLLOKOSA-N 0 0 479.989 5.668 50 30 JKEARN COc1ccc(C(=O)/C(=C/c2c[nH]c3ccccc23)c2nc3ccccc3[nH]2)c(OC)c1OC ZINC000032739806 556480123 /nfs/dbraw/zinc/48/01/23/556480123.db2.gz CSSVMDZGHNDCMV-RGEXLXHISA-N 0 0 453.498 5.494 50 30 JKEARN N#Cc1c(NC(=O)COc2ccc3c(c2)occ(Oc2ccc(F)cc2)c3=O)sc2c1CCC2 ZINC000032741510 556481072 /nfs/dbraw/zinc/48/10/72/556481072.db2.gz DSJUQLVYSXLICY-UHFFFAOYSA-N 0 0 476.485 5.164 50 30 JKEARN CCOc1ccccc1Nc1nnc(SCc2cc(=O)n3c4ccccc4[nH]c3c2C#N)s1 ZINC000032818841 556503403 /nfs/dbraw/zinc/50/34/03/556503403.db2.gz SFJBGUXVMTVTIR-HNNXBMFYSA-N 0 0 474.571 5.010 50 30 JKEARN Cc1cc(Br)ccc1SCC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000032896045 556526383 /nfs/dbraw/zinc/52/63/83/556526383.db2.gz FPQNRLOOMSZMAP-MTJSOVHGSA-N 0 0 474.420 5.273 50 30 JKEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)COc1ccc(Oc2ccccn2)cc1 ZINC000032912905 556537195 /nfs/dbraw/zinc/53/71/95/556537195.db2.gz HTUUUVJAEZNARQ-UHFFFAOYSA-N 0 0 452.470 5.259 50 30 JKEARN CC(C)n1cc(-c2c3ccccc3oc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc(C#N)c1=O ZINC000032913489 556538103 /nfs/dbraw/zinc/53/81/03/556538103.db2.gz DLVNCJREEULEJD-UHFFFAOYSA-N 0 0 477.423 5.288 50 30 JKEARN N#Cc1cc(-c2c3cc(F)ccc3oc2C(=O)Nc2ccc(C(F)(F)F)cc2)cn(C2CC2)c1=O ZINC000032913477 556538105 /nfs/dbraw/zinc/53/81/05/556538105.db2.gz OTECNUYPZYQTMO-UHFFFAOYSA-N 0 0 481.405 5.878 50 30 JKEARN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(C)cc4)NC3=O)c2C)cc1 ZINC000032916781 556540833 /nfs/dbraw/zinc/54/08/33/556540833.db2.gz LBZAGURVYFRUPP-HZHRSRAPSA-N 0 0 459.571 5.471 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1)c1ccc(Br)cc1 ZINC000032943122 556553524 /nfs/dbraw/zinc/55/35/24/556553524.db2.gz KXGWHINKNJRBEL-UHFFFAOYSA-N 0 0 461.363 5.371 50 30 JKEARN COc1ccc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943127 556553568 /nfs/dbraw/zinc/55/35/68/556553568.db2.gz HNVGUHNWSSKHPC-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 JKEARN COc1ccc(NC(=NC(=O)c2ccc(F)c(Cl)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943210 556553854 /nfs/dbraw/zinc/55/38/54/556553854.db2.gz GWMSTRVIESCYAT-UHFFFAOYSA-N 0 0 464.928 5.410 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(F)c(Cl)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943209 556553908 /nfs/dbraw/zinc/55/39/08/556553908.db2.gz CCIXUEMVXVJLFT-UHFFFAOYSA-N 0 0 462.956 5.963 50 30 JKEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Br)cc2)c1 ZINC000032943258 556554119 /nfs/dbraw/zinc/55/41/19/556554119.db2.gz WWFNBAOFVLUTKI-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 biogenic JKEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1OC)NCCc1c[nH]c2ccccc12 ZINC000032943235 556554123 /nfs/dbraw/zinc/55/41/23/556554123.db2.gz RCUBSLDANBLPSM-UHFFFAOYSA-N 0 0 456.546 5.016 50 30 JKEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1cccc(N(C)C)c1)NCCc1c[nH]c2ccccc12 ZINC000032943241 556554127 /nfs/dbraw/zinc/55/41/27/556554127.db2.gz VIXPAPXTZUULLF-UHFFFAOYSA-N 0 0 474.008 5.636 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1ccccc1F ZINC000032943261 556554151 /nfs/dbraw/zinc/55/41/51/556554151.db2.gz AOBZHDHDBXHABN-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943228 556554159 /nfs/dbraw/zinc/55/41/59/556554159.db2.gz CZXQWZMNSRCMDR-UHFFFAOYSA-N 0 0 460.965 5.661 50 30 JKEARN CCOc1ccccc1NC(=NC(=O)c1ccc(F)c(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943238 556554172 /nfs/dbraw/zinc/55/41/72/556554172.db2.gz VJMCOIMUZWAVMW-UHFFFAOYSA-N 0 0 478.955 5.800 50 30 JKEARN Cc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Br)cc2)c1 ZINC000032943264 556554365 /nfs/dbraw/zinc/55/43/65/556554365.db2.gz SZMIJLLEEWQMKW-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN Cc1ccccc1C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1 ZINC000032943263 556554397 /nfs/dbraw/zinc/55/43/97/556554397.db2.gz LRAVYMVESRSDEO-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(OC)c2)cc1 ZINC000032943281 556554438 /nfs/dbraw/zinc/55/44/38/556554438.db2.gz CJUMRQMQJVZCRQ-UHFFFAOYSA-N 0 0 456.546 5.016 50 30 JKEARN CC(C)c1ccc(NC(=NC(=O)c2ccc(F)c(Cl)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943369 556554779 /nfs/dbraw/zinc/55/47/79/556554779.db2.gz BGEMMWXIDMNBTA-UHFFFAOYSA-N 0 0 476.983 6.524 50 30 JKEARN CC(C)c1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943355 556554823 /nfs/dbraw/zinc/55/48/23/556554823.db2.gz HKUOREPTKGKDHY-UHFFFAOYSA-N 0 0 467.617 5.798 50 30 JKEARN Cc1c(Cl)cccc1NC(=NC(=O)c1ccc(F)c(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943322 556554825 /nfs/dbraw/zinc/55/48/25/556554825.db2.gz GBYQGIXKCKGRTJ-UHFFFAOYSA-N 0 0 483.374 6.363 50 30 JKEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(F)c(Cl)c2)cc1F ZINC000032943461 556555063 /nfs/dbraw/zinc/55/50/63/556555063.db2.gz GRTZAZRRESSUIL-UHFFFAOYSA-N 0 0 466.919 5.849 50 30 JKEARN COc1ccc(NC(=NC(=O)c2ccccc2C)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943405 556555080 /nfs/dbraw/zinc/55/50/80/556555080.db2.gz JIGHGMBVKZGREP-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1F)c1ccc(F)c(Cl)c1 ZINC000032943439 556555120 /nfs/dbraw/zinc/55/51/20/556555120.db2.gz DMYFRYVHIPCYHF-UHFFFAOYSA-N 0 0 452.892 5.540 50 30 JKEARN Cc1ccc(C)n1-c1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(F)c2)cc1 ZINC000032943471 556555379 /nfs/dbraw/zinc/55/53/79/556555379.db2.gz KLTIQQGZIRYPOU-UHFFFAOYSA-N 0 0 493.586 6.155 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1 ZINC000032943487 556555440 /nfs/dbraw/zinc/55/54/40/556555440.db2.gz QJOLFPQWCFXNQI-UHFFFAOYSA-N 0 0 474.948 5.033 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Br)c1)c1ccccc1Cl ZINC000032943501 556555464 /nfs/dbraw/zinc/55/54/64/556555464.db2.gz GWSQRNJRYYYUKU-UHFFFAOYSA-N 0 0 495.808 6.024 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Br)c1)c1cccc(Cl)c1 ZINC000032943498 556555475 /nfs/dbraw/zinc/55/54/75/556555475.db2.gz YABHOKINPYSDSK-UHFFFAOYSA-N 0 0 495.808 6.024 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000100562002 560052594 /nfs/dbraw/zinc/05/25/94/560052594.db2.gz IYASPGXQVGMFOY-IQGLISFBSA-N 0 0 481.976 5.369 50 30 biogenic,in-vitro JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000100561999 560052610 /nfs/dbraw/zinc/05/26/10/560052610.db2.gz IYASPGXQVGMFOY-CJAUYULYSA-N 0 0 481.976 5.369 50 30 biogenic,in-vitro JKEARN C=CCc1ccccc1OCCSc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n21 ZINC000008673341 562950141 /nfs/dbraw/zinc/95/01/41/562950141.db2.gz YEVDJOXBCVSCRP-UHFFFAOYSA-N 0 0 460.603 5.282 50 30 JKEARN CCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043552821 563170391 /nfs/dbraw/zinc/17/03/91/563170391.db2.gz HQRBTQCLRRUGMR-RUZDIDTESA-O 0 0 496.690 6.075 50 30 JKEARN C=CCn1c(-c2ccccc2)c(-c2ccccc2)nc1S(=O)(=O)Cc1ccc(C(C)(C)C)cc1 ZINC000006181439 569588612 /nfs/dbraw/zinc/58/86/12/569588612.db2.gz APADDLPLJWKTSV-UHFFFAOYSA-N 0 0 470.638 6.675 50 30 JKEARN CCCOc1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(OC)c(OC)c3)n2)c(O)c1 ZINC000006500672 569589081 /nfs/dbraw/zinc/58/90/81/569589081.db2.gz NHJDXCPYVLIAOJ-RDRPBHBLSA-N 0 0 484.556 5.768 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000008384335 569589395 /nfs/dbraw/zinc/58/93/95/569589395.db2.gz UEXICHVXOHYMRL-QHCPKHFHSA-N 0 0 486.549 5.854 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccccc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000008440071 569589913 /nfs/dbraw/zinc/58/99/13/569589913.db2.gz DOBYDZAPWUHOSS-NDEPHWFRSA-N 0 0 475.544 6.566 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000008440098 569590034 /nfs/dbraw/zinc/59/00/34/569590034.db2.gz FPQSBUHEOIJATM-MUUNZHRXSA-N 0 0 499.607 6.085 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000008440810 569590128 /nfs/dbraw/zinc/59/01/28/569590128.db2.gz JBMABFKKGQDKFN-QHCPKHFHSA-N 0 0 465.933 5.890 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C ZINC000008440830 569590138 /nfs/dbraw/zinc/59/01/38/569590138.db2.gz HZXFNGIEHLHJOJ-RUZDIDTESA-N 0 0 465.977 5.677 50 30 JKEARN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccccc2)nc1C ZINC000008441103 569590151 /nfs/dbraw/zinc/59/01/51/569590151.db2.gz NKVNTGIYHYBMGL-HXUWFJFHSA-N 0 0 458.495 5.183 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)s1 ZINC000008440732 569590166 /nfs/dbraw/zinc/59/01/66/569590166.db2.gz MRJXLUVMCRSMFH-HSZRJFAPSA-N 0 0 457.979 5.430 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000008440808 569590168 /nfs/dbraw/zinc/59/01/68/569590168.db2.gz JBMABFKKGQDKFN-HSZRJFAPSA-N 0 0 465.933 5.890 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)cc1 ZINC000008441132 569590226 /nfs/dbraw/zinc/59/02/26/569590226.db2.gz UUAWKYJILJFVJF-UHFFFAOYSA-N 0 0 465.578 6.335 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(-c4ccccc4)cc3)c2C#N)cc1 ZINC000008441129 569590243 /nfs/dbraw/zinc/59/02/43/569590243.db2.gz HAUGGEIJJRMZHW-UHFFFAOYSA-N 0 0 496.635 8.238 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cccc4ccccc43)n2)cc1 ZINC000008441304 569590298 /nfs/dbraw/zinc/59/02/98/569590298.db2.gz YYVYGYJNTWVHGQ-UHFFFAOYSA-N 0 0 485.612 7.480 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2c(OC)cccc2OC)c(C)cc1C ZINC000008441843 569590387 /nfs/dbraw/zinc/59/03/87/569590387.db2.gz GVMGHAOMHUSZKP-SANMLTNESA-N 0 0 491.584 5.041 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C ZINC000008441736 569590388 /nfs/dbraw/zinc/59/03/88/569590388.db2.gz WONFWSCRTWEADU-RUZDIDTESA-N 0 0 483.967 5.816 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3cc(C(=O)c4ccccc4)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008445083 569590507 /nfs/dbraw/zinc/59/05/07/569590507.db2.gz XFIPYPUOCDRJIT-PMERELPUSA-N 0 0 493.651 6.986 50 30 JKEARN CCCCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccccc1 ZINC000008450518 569590832 /nfs/dbraw/zinc/59/08/32/569590832.db2.gz YOJJRJAKTOBJOC-FHANCIAUSA-N 0 0 479.649 7.402 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000008450787 569590945 /nfs/dbraw/zinc/59/09/45/569590945.db2.gz RNDFNMJQZQDEQD-UKJJDJLKSA-N 0 0 478.636 7.476 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000008454642 569591489 /nfs/dbraw/zinc/59/14/89/569591489.db2.gz LDTJLMXPRPQLOJ-BOJMFLNKSA-N 0 0 466.629 6.526 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2scc(-c3ccco3)c2c1=O ZINC000008668817 569592843 /nfs/dbraw/zinc/59/28/43/569592843.db2.gz DQBZZUBCFMAGBW-HNNXBMFYSA-N 0 0 451.573 5.048 50 30 JKEARN COc1ccc(/C=N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1 ZINC000008694205 569592996 /nfs/dbraw/zinc/59/29/96/569592996.db2.gz JCDDOVPAWWKPQK-PZGDPEPUSA-N 0 0 464.388 5.912 50 30 JKEARN CCOc1ccc(C(=O)CC(N=Nc2nc(-c3ccc(F)cc3)cs2)C(F)(F)F)cc1 ZINC000008694815 569593323 /nfs/dbraw/zinc/59/33/23/569593323.db2.gz XKBUIHFXZLBFSV-DIBXZPPDSA-N 0 0 451.445 5.951 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008695135 569593508 /nfs/dbraw/zinc/59/35/08/569593508.db2.gz QZKWUKUVRQKCFL-NDEPHWFRSA-N 0 0 492.619 6.595 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2Cc2nc3ccccc3[nH]2)cc1 ZINC000008695083 569593544 /nfs/dbraw/zinc/59/35/44/569593544.db2.gz SNVVYMOBFRACSA-GDLZYMKVSA-N 0 0 478.596 6.388 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Cl)cc1)[C@H]2c1ccc(F)cc1 ZINC000008695494 569593547 /nfs/dbraw/zinc/59/35/47/569593547.db2.gz LZXVASDHFQCRSD-SANMLTNESA-N 0 0 474.963 6.936 50 30 JKEARN C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)c1cn(CC)c2ccccc12 ZINC000057291697 569595780 /nfs/dbraw/zinc/59/57/80/569595780.db2.gz NWCGBRIGEJXDCM-UHFFFAOYSA-N 0 0 487.629 5.212 50 30 JKEARN COC(=O)c1sc(N=NCc2ccc(OCc3ccc(C(C)(C)C)cc3)c(OC)c2)nc1C ZINC000008717293 569596663 /nfs/dbraw/zinc/59/66/63/569596663.db2.gz QIMOAOUFCYMRJU-VULFUBBASA-N 0 0 467.591 5.569 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc32)C1=O ZINC000008722246 569598957 /nfs/dbraw/zinc/59/89/57/569598957.db2.gz IRMMOGNLNWQYQN-HYARGMPZSA-N 0 0 478.367 5.851 50 30 JKEARN COc1cc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCc1ccccc1C#N ZINC000008722626 569599045 /nfs/dbraw/zinc/59/90/45/569599045.db2.gz TZOMGHFUQXFIBV-INRUPRTJSA-N 0 0 497.370 6.167 50 30 JKEARN Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N=NCc1cccc(OCc2cccc3ccccc32)c1 ZINC000008722628 569599098 /nfs/dbraw/zinc/59/90/98/569599098.db2.gz KNLDNKRYMCJLMN-RVDKCFQWSA-N 0 0 492.394 7.440 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cc(C)cc(C)c2)c1C ZINC000032971653 569603765 /nfs/dbraw/zinc/60/37/65/569603765.db2.gz NAQMUOGXAXBEKK-UHFFFAOYSA-N 0 0 459.638 5.832 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(Br)cc2)c1C ZINC000032971552 569603795 /nfs/dbraw/zinc/60/37/95/569603795.db2.gz WZLXSGPYTJOMCW-UHFFFAOYSA-N 0 0 488.817 5.334 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(OC)c2)c1C ZINC000032971627 569603822 /nfs/dbraw/zinc/60/38/22/569603822.db2.gz AAXILRDYMYNWQZ-UHFFFAOYSA-N 0 0 461.610 5.224 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(C(C)C)cc2)c1C ZINC000032971733 569603887 /nfs/dbraw/zinc/60/38/87/569603887.db2.gz ONOSDGGMUOWHHQ-UHFFFAOYSA-N 0 0 477.609 5.059 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCc1c(C)nn(C)c1C ZINC000032972315 569604228 /nfs/dbraw/zinc/60/42/28/569604228.db2.gz BRPSMMKTJUAXPH-UHFFFAOYSA-N 0 0 482.028 5.395 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cc(Cl)ccc2C)cc1OCC ZINC000032972518 569604255 /nfs/dbraw/zinc/60/42/55/569604255.db2.gz IJGRGSFTJLZFCX-UHFFFAOYSA-N 0 0 498.027 5.194 50 30 JKEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCc1c(C)nn(C)c1C ZINC000032972332 569604271 /nfs/dbraw/zinc/60/42/71/569604271.db2.gz NPQTXXJGIKEBOX-UHFFFAOYSA-N 0 0 461.610 5.050 50 30 JKEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C(C)(C)C)cc1)Nc1cc(Cl)ccc1C ZINC000032972311 569604276 /nfs/dbraw/zinc/60/42/76/569604276.db2.gz CZLDSOTYFIGJHM-UHFFFAOYSA-N 0 0 466.029 5.694 50 30 JKEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1cc(Cl)ccc1C ZINC000032972602 569604362 /nfs/dbraw/zinc/60/43/62/569604362.db2.gz KREKEWZAXWMNPH-UHFFFAOYSA-N 0 0 488.817 5.159 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(Cl)cc2C)cc1OCC ZINC000032972538 569604377 /nfs/dbraw/zinc/60/43/77/569604377.db2.gz QMWDHJQEPXSOKN-UHFFFAOYSA-N 0 0 498.027 5.194 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972830 569604432 /nfs/dbraw/zinc/60/44/32/569604432.db2.gz VYHRHPILIBIXCJ-UHFFFAOYSA-N 0 0 496.055 5.959 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cc(Cl)ccc2C)c(C)n1 ZINC000032972786 569604455 /nfs/dbraw/zinc/60/44/55/569604455.db2.gz DJBWQOBGAPUMID-UHFFFAOYSA-N 0 0 458.393 5.615 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(Br)cc2)c(C)n1 ZINC000032972803 569604468 /nfs/dbraw/zinc/60/44/68/569604468.db2.gz LRWWIFCBGDGSBR-UHFFFAOYSA-N 0 0 488.817 5.416 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccccc2CC)c(C)n1 ZINC000032972973 569604550 /nfs/dbraw/zinc/60/45/50/569604550.db2.gz LKRUROUJEWBYDX-UHFFFAOYSA-N 0 0 459.638 5.860 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(C(C)C)cc2)c(C)n1 ZINC000032972913 569604556 /nfs/dbraw/zinc/60/45/56/569604556.db2.gz YFSSYRUFDUMFBD-UHFFFAOYSA-N 0 0 473.665 6.421 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Cl)Nc2cccc(Cl)c2C)c(C)n1 ZINC000032972851 569604581 /nfs/dbraw/zinc/60/45/81/569604581.db2.gz WSBOCUZWQGSDBH-UHFFFAOYSA-N 0 0 458.393 5.615 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973006 569604636 /nfs/dbraw/zinc/60/46/36/569604636.db2.gz SXZNAZQQQLFVDS-UHFFFAOYSA-N 0 0 459.638 5.914 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(Cl)cc2C)c(C)n1 ZINC000032973114 569604673 /nfs/dbraw/zinc/60/46/73/569604673.db2.gz HTOBCPAUCMXULC-UHFFFAOYSA-N 0 0 467.017 5.027 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Cl)Nc2cccc(Cl)c2C)c1C ZINC000032973213 569604719 /nfs/dbraw/zinc/60/47/19/569604719.db2.gz KJZXCVAESXSZCH-UHFFFAOYSA-N 0 0 472.420 5.576 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2cccc(Cl)c2C)c1C ZINC000032973209 569604759 /nfs/dbraw/zinc/60/47/59/569604759.db2.gz UKAWQHDLPTUWNF-UHFFFAOYSA-N 0 0 472.420 5.576 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cc(Cl)ccc2C)c1C ZINC000032973162 569604764 /nfs/dbraw/zinc/60/47/64/569604764.db2.gz UHXAMWHPJSBJTC-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2ccc(C)cc2C)c1C ZINC000032973216 569604783 /nfs/dbraw/zinc/60/47/83/569604783.db2.gz IHROCXSKHJQEPX-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(Cl)cc2)Nc2cc(C)ccc2C)c1C ZINC000032973229 569604797 /nfs/dbraw/zinc/60/47/97/569604797.db2.gz KQOYYUFFTBUJED-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2Br)Nc2cccc(C)c2C)c1C ZINC000032973387 569604823 /nfs/dbraw/zinc/60/48/23/569604823.db2.gz GQJHVYRFKKMBJD-UHFFFAOYSA-N 0 0 496.453 5.340 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c(C)nn(CC)c2C)c1 ZINC000032973299 569604830 /nfs/dbraw/zinc/60/48/30/569604830.db2.gz MPXPNKKXSSNUAQ-UHFFFAOYSA-N 0 0 452.002 5.176 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCc2c(C)nn(CC)c2C)c1 ZINC000032973300 569604841 /nfs/dbraw/zinc/60/48/41/569604841.db2.gz CDSRQLSPYUFROZ-UHFFFAOYSA-N 0 0 473.665 5.820 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2ccc(Cl)cc2C)c1C ZINC000032973477 569604935 /nfs/dbraw/zinc/60/49/35/569604935.db2.gz JFPKUUXYTPTVSE-UHFFFAOYSA-N 0 0 452.002 5.231 50 30 JKEARN O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000059530789 569606553 /nfs/dbraw/zinc/60/65/53/569606553.db2.gz ICPRQQUEIRVAEQ-UHFFFAOYSA-N 0 0 471.323 5.100 50 30 JKEARN CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000032984239 569607380 /nfs/dbraw/zinc/60/73/80/569607380.db2.gz WOSJNLDFJUYBEX-UHFFFAOYSA-N 0 0 467.930 5.166 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984287 569607424 /nfs/dbraw/zinc/60/74/24/569607424.db2.gz WATXHGMTVGJQDB-UHFFFAOYSA-N 0 0 491.918 6.625 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984211 569607430 /nfs/dbraw/zinc/60/74/30/569607430.db2.gz BIGLAOJYLBZIRK-UHFFFAOYSA-N 0 0 459.445 5.364 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984279 569607432 /nfs/dbraw/zinc/60/74/32/569607432.db2.gz KAXMUECUYLFSJP-UHFFFAOYSA-N 0 0 458.366 6.260 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984360 569607498 /nfs/dbraw/zinc/60/74/98/569607498.db2.gz CPXGRFWMSLFMKL-UHFFFAOYSA-N 0 0 462.329 6.091 50 30 JKEARN CCOC(=O)c1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984428 569607524 /nfs/dbraw/zinc/60/75/24/569607524.db2.gz CNGOOFBOISLPLO-UHFFFAOYSA-N 0 0 479.529 5.269 50 30 JKEARN CCOc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984419 569607541 /nfs/dbraw/zinc/60/75/41/569607541.db2.gz FEGGDVXUQGOPCV-UHFFFAOYSA-N 0 0 451.519 5.491 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984422 569607547 /nfs/dbraw/zinc/60/75/47/569607547.db2.gz NAOAUOVSCGBKKW-UHFFFAOYSA-N 0 0 450.535 5.158 50 30 JKEARN CCOc1ccc(C(=O)C2=CN(c3ccc(CC)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984442 569607563 /nfs/dbraw/zinc/60/75/63/569607563.db2.gz KVCFWIVYCNZAHJ-UHFFFAOYSA-N 0 0 451.519 5.437 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984480 569607606 /nfs/dbraw/zinc/60/76/06/569607606.db2.gz QODJQNVMATVEKA-UHFFFAOYSA-N 0 0 467.568 5.075 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(C)c(Cl)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984499 569607612 /nfs/dbraw/zinc/60/76/12/569607612.db2.gz SKVGQHJKMMWKJK-UHFFFAOYSA-N 0 0 469.946 5.315 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984519 569607629 /nfs/dbraw/zinc/60/76/29/569607629.db2.gz HCJDIJSEZKYUGA-UHFFFAOYSA-N 0 0 473.909 5.146 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984518 569607643 /nfs/dbraw/zinc/60/76/43/569607643.db2.gz ADYWGNGORGNCTC-UHFFFAOYSA-N 0 0 473.909 5.146 50 30 JKEARN Fc1c(F)c(F)c(CO/N=C/CCC/C=N/OCc2c(F)c(F)c(F)c(F)c2F)c(F)c1F ZINC000060272230 569608655 /nfs/dbraw/zinc/60/86/55/569608655.db2.gz YAGVMVPKFZBARN-IBLZLIEZSA-N 0 0 490.297 5.953 50 30 JKEARN O=C1c2ccccc2C(NS(=O)(=O)c2ccc(Cl)cc2)=CC1=Nc1ccc(Cl)c(Cl)c1 ZINC000062418215 569610933 /nfs/dbraw/zinc/61/09/33/569610933.db2.gz UIUNNAJAPWAYGQ-NHFJDJAPSA-N 0 0 491.783 6.017 50 30 JKEARN CC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@H]1c1ccc(C#N)cc1 ZINC000032997711 569611714 /nfs/dbraw/zinc/61/17/14/569611714.db2.gz MZKRAIVYKLAUCY-DEOSSOPVSA-N 0 0 459.575 5.219 50 30 JKEARN COc1cc(/C=C2\CN(CC3CC3)C/C(=C/c3cc(Cl)c(O)c(OC)c3)C2=O)cc(Cl)c1O ZINC000062602458 569612826 /nfs/dbraw/zinc/61/28/26/569612826.db2.gz DIIGHKVINQRUDW-BBAUMNPJSA-N 0 0 490.383 5.184 50 30 JKEARN Cc1ccccc1/C=C/C(=O)c1c(N2CCN(C)CC2)nc2ccc(Cl)cc2c1-c1ccccc1 ZINC000062637615 569613894 /nfs/dbraw/zinc/61/38/94/569613894.db2.gz ORPVWFZUBRONQN-NTCAYCPXSA-N 0 0 482.027 6.512 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000033011562 569617020 /nfs/dbraw/zinc/61/70/20/569617020.db2.gz GVDLWMKJGFRPQU-UHFFFAOYSA-N 0 0 488.931 5.001 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000033011663 569617235 /nfs/dbraw/zinc/61/72/35/569617235.db2.gz VAXKPTKNRYVTFW-UHFFFAOYSA-N 0 0 494.960 5.063 50 30 JKEARN COc1cc(Cl)c(C)cc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc32)CC1 ZINC000064473746 569618054 /nfs/dbraw/zinc/61/80/54/569618054.db2.gz JLQJPKGKDHYKBW-UHFFFAOYSA-N 0 0 452.917 5.071 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Cl)c(Cl)c2)ccc1O ZINC000033026419 569621157 /nfs/dbraw/zinc/62/11/57/569621157.db2.gz CIRZAMUAPVUWCP-JLCFBVMHSA-N 0 0 471.340 5.962 50 30 JKEARN FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F ZINC000064624414 569623646 /nfs/dbraw/zinc/62/36/46/569623646.db2.gz WKHMXCIUCCIPOU-UHFFFAOYSA-N 0 0 474.085 5.513 50 30 in-vitro JKEARN Cc1ccccc1-c1nc2sc(N3CCN(Cc4cccc(C#N)c4)CC3)nn2c1NC(C)(C)C ZINC000064746763 569625705 /nfs/dbraw/zinc/62/57/05/569625705.db2.gz KCEMWJNMCPZCKS-UHFFFAOYSA-N 0 0 485.661 5.171 50 30 JKEARN Cc1ccc(-c2nc3sc(N4CCN(Cc5ccccc5C#N)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746739 569625753 /nfs/dbraw/zinc/62/57/53/569625753.db2.gz IDKWDAKXUCOFJE-UHFFFAOYSA-N 0 0 497.672 5.315 50 30 JKEARN N#Cc1ccc(CSC2=N/C(=C\c3ccco3)C(=O)N2c2ccc(OC(F)F)cc2)cc1 ZINC000033504057 569627117 /nfs/dbraw/zinc/62/71/17/569627117.db2.gz OOOMHOMGBCWQJH-NDENLUEZSA-N 0 0 451.454 5.430 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2c(F)cccc2Cl)cc1 ZINC000064775612 569627716 /nfs/dbraw/zinc/62/77/16/569627716.db2.gz KVMLKOJVATZXJF-JOCHJYFZSA-N 0 0 450.901 5.258 50 30 JKEARN Cc1ccccc1NC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@H]2c1ccccc1Cl ZINC000064775606 569627734 /nfs/dbraw/zinc/62/77/34/569627734.db2.gz DKMWJEZGMMAVMZ-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1OCC ZINC000064797973 569630510 /nfs/dbraw/zinc/63/05/10/569630510.db2.gz YUBRHYGCMCSQJZ-SFHVURJKSA-N 0 0 469.584 5.019 50 30 JKEARN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C(C)C)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000033689800 569630832 /nfs/dbraw/zinc/63/08/32/569630832.db2.gz ZVUPBURIFVBJCV-MUUNZHRXSA-N 0 0 483.616 5.359 50 30 JKEARN CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000033793510 569635249 /nfs/dbraw/zinc/63/52/49/569635249.db2.gz QEIDBHXJIDVYDC-ZMOGYAJESA-N 0 0 490.968 6.430 50 30 JKEARN Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)Nc2cccc(C#N)c2)s1 ZINC000033851238 569636243 /nfs/dbraw/zinc/63/62/43/569636243.db2.gz DDOHNXUOQWPCLW-UHFFFAOYSA-N 0 0 474.630 5.647 50 30 JKEARN CC(C)(C)c1cc(Sc2c(F)c(F)nc(N=NCc3ccccc3)c2F)cc(C(C)(C)C)c1O ZINC000033879542 569636910 /nfs/dbraw/zinc/63/69/10/569636910.db2.gz CHHAFFMRMNSRPC-CPDSRJINSA-N 0 0 487.591 7.397 50 30 JKEARN CCOc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C/c3ccc(OCC)cc3)C2=O)cc1 ZINC000033922073 569637582 /nfs/dbraw/zinc/63/75/82/569637582.db2.gz MDGORKHUSIPFBI-SZNZDIFOSA-N 0 0 453.582 6.036 50 30 JKEARN COc1ccc(/C=C2/CN(Cc3ccccc3)C/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000033922075 569637617 /nfs/dbraw/zinc/63/76/17/569637617.db2.gz RLYHEBIPCLWGLE-MQDDAKQZSA-N 0 0 485.580 5.273 50 30 JKEARN CSc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000064874010 569641276 /nfs/dbraw/zinc/64/12/76/569641276.db2.gz CMFHTECEUCLNQZ-XMMPIXPASA-N 0 0 472.614 5.824 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccccc2Cl)cc1 ZINC000064873979 569641292 /nfs/dbraw/zinc/64/12/92/569641292.db2.gz VQJQNBGMGKSNBY-XMMPIXPASA-N 0 0 490.991 5.846 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000064873957 569641294 /nfs/dbraw/zinc/64/12/94/569641294.db2.gz FKMNSIYQFMDWEY-QFIPXVFZSA-N 0 0 464.928 5.586 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccccc2Cl)cc1 ZINC000064873972 569641300 /nfs/dbraw/zinc/64/13/00/569641300.db2.gz GSTWIQQLXPLTKF-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN CCc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000064874005 569641307 /nfs/dbraw/zinc/64/13/07/569641307.db2.gz VIFXAGYILZNOSX-DEOSSOPVSA-N 0 0 474.992 6.009 50 30 JKEARN CCOc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 ZINC000064874022 569641322 /nfs/dbraw/zinc/64/13/22/569641322.db2.gz RPPPYGVGYMCHNT-XMMPIXPASA-N 0 0 456.546 5.192 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccccc2)cc1 ZINC000064873943 569641323 /nfs/dbraw/zinc/64/13/23/569641323.db2.gz GBQPXJSYEJRMOT-XMMPIXPASA-N 0 0 456.546 5.192 50 30 JKEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Cl)cc1Cl ZINC000064874229 569641339 /nfs/dbraw/zinc/64/13/39/569641339.db2.gz UBWMVWKNDFBVND-NRFANRHFSA-N 0 0 453.329 5.464 50 30 JKEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)cc1 ZINC000064874195 569641351 /nfs/dbraw/zinc/64/13/51/569641351.db2.gz SSCAFVLFTLMTKX-QHCPKHFHSA-N 0 0 462.937 5.210 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2cccc(Cl)c2)cc1 ZINC000064874122 569641360 /nfs/dbraw/zinc/64/13/60/569641360.db2.gz OMRBGXNKDAPVBO-QHCPKHFHSA-N 0 0 462.937 5.210 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2c(Cl)cccc2Cl)cc1 ZINC000064874069 569641414 /nfs/dbraw/zinc/64/14/14/569641414.db2.gz PAYBBEXIZQVPBX-QHCPKHFHSA-N 0 0 495.410 6.409 50 30 JKEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(C(F)(F)F)c4)cc3)n2)CC1 ZINC000034717224 569652109 /nfs/dbraw/zinc/65/21/09/569652109.db2.gz GVEXGFBWXPRTTC-UHFFFAOYSA-N 0 0 487.547 5.352 50 30 JKEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000065034366 569652697 /nfs/dbraw/zinc/65/26/97/569652697.db2.gz HLXASSIFNFZSGW-UHFFFAOYSA-N 0 0 458.871 5.634 50 30 JKEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000065034405 569652703 /nfs/dbraw/zinc/65/27/03/569652703.db2.gz QXHZSBDPZWYZRM-UHFFFAOYSA-N 0 0 452.480 5.543 50 30 JKEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000065034372 569652727 /nfs/dbraw/zinc/65/27/27/569652727.db2.gz BDFJPZLNMDYQRZ-UHFFFAOYSA-N 0 0 474.870 5.514 50 30 JKEARN CC[C@@H](C(=O)Nc1ccc(N2CCCN(Cc3cccc(C#N)c3)C2=O)cc1)c1ccccc1 ZINC000034734336 569653589 /nfs/dbraw/zinc/65/35/89/569653589.db2.gz OTYVDNXRBVINSE-AREMUKBSSA-N 0 0 452.558 5.523 50 30 JKEARN N#CCCN(Cc1cccnc1)C(=O)c1cc(-c2ccccc2Cl)nc2cc(-c3ccccc3)nn21 ZINC000034833786 569664707 /nfs/dbraw/zinc/66/47/07/569664707.db2.gz UWGXWROTXZYEOM-UHFFFAOYSA-N 0 0 492.970 5.668 50 30 JKEARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000034857192 569667581 /nfs/dbraw/zinc/66/75/81/569667581.db2.gz CPMATKLNUCDMGV-KAGYGMCKSA-N 0 0 451.588 5.870 50 30 JKEARN CN1c2ccc3ccccc3c2C(C)(C)/C1=C\C=C\C=N\c1cc(C(C)(C)C)cc(C(C)(C)C)c1 ZINC000034857842 569667590 /nfs/dbraw/zinc/66/75/90/569667590.db2.gz AFDPEUCFXBZCJE-JTTRIXCPSA-N 0 0 464.697 9.005 50 30 JKEARN Cc1ccc(CNC(Nc2ccc(C(=O)[O-])cc2)=[NH+][C@H](C)CC23CC4CC(CC(C4)C2)C3)cc1 ZINC000065304876 569671539 /nfs/dbraw/zinc/67/15/39/569671539.db2.gz SWRWBEAHIAIOJG-FWMRXGEISA-N 0 0 459.634 6.246 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1 ZINC000035074175 569674268 /nfs/dbraw/zinc/67/42/68/569674268.db2.gz RVCDOPGYCGUIOH-UHFFFAOYSA-N 0 0 486.012 6.098 50 30 JKEARN O=C(/C=C\c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1Cl ZINC000035104472 569674846 /nfs/dbraw/zinc/67/48/46/569674846.db2.gz DYLJXODGCLBMJW-OQYWKCLKSA-N 0 0 466.679 7.383 50 30 JKEARN C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000035126692 569675345 /nfs/dbraw/zinc/67/53/45/569675345.db2.gz DDWYTFPCQYLVIE-MYYYXRDXSA-N 0 0 486.543 5.543 50 30 JKEARN N#CCCSc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc(-c2ccccc2)o1 ZINC000065453201 569675406 /nfs/dbraw/zinc/67/54/06/569675406.db2.gz ICQCFSXSNIGIPB-UHFFFAOYSA-N 0 0 464.494 5.492 50 30 JKEARN N#Cc1c2c(sc1N1c3nc(N)c(C#N)c(N)c3[C@@H](c3ccccc3)C3=C1CCCC3=O)CCCC2 ZINC000066088215 569676863 /nfs/dbraw/zinc/67/68/63/569676863.db2.gz KAADMPKHBFMBDW-QFIPXVFZSA-N 0 0 492.608 5.220 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)[C@H](C(=O)OCC)C2=O)N1 ZINC000035350945 569681694 /nfs/dbraw/zinc/68/16/94/569681694.db2.gz WZDQJEYJFNJYAF-SDUSCBPUSA-N 0 0 487.596 5.181 50 30 JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 ZINC000035361174 569682084 /nfs/dbraw/zinc/68/20/84/569682084.db2.gz VHSUWQHYYVDVEW-NPCISQTESA-N 0 0 486.674 5.963 50 30 JKEARN Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(Cc3cccc(C#N)c3)c(=O)c12 ZINC000067260339 569682578 /nfs/dbraw/zinc/68/25/78/569682578.db2.gz AWIFUDYTMXTDJE-UHFFFAOYSA-N 0 0 459.918 5.057 50 30 JKEARN N#CC1(C#N)[C@@H](c2cccc(F)c2)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@H]21 ZINC000035366043 569682683 /nfs/dbraw/zinc/68/26/83/569682683.db2.gz XTHFUWQBAMSXDI-BSVVFNILSA-N 0 0 477.583 6.138 50 30 JKEARN COc1ccc(C(=O)[C@H]2[C@H](c3ccc(SC)cc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1 ZINC000035366093 569682763 /nfs/dbraw/zinc/68/27/63/569682763.db2.gz NZRADQQRTGLGJU-REUBFRLUSA-N 0 0 477.589 5.827 50 30 JKEARN CCOC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21 ZINC000035369311 569682831 /nfs/dbraw/zinc/68/28/31/569682831.db2.gz JFTWDQXPGVUWLA-PSELDJGJSA-N 0 0 487.943 5.138 50 30 JKEARN CCOC(=O)[C@@]1(C#N)[C@H]2c3ccccc3C=CN2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000035369327 569682874 /nfs/dbraw/zinc/68/28/74/569682874.db2.gz YURSCSDTKJFHBX-GFQWBHFJSA-N 0 0 497.982 5.545 50 30 JKEARN Oc1ccc(Cl)cc1/C=N/c1ccc(N2CCOCC2)c(/N=C/c2cc(Cl)ccc2O)c1 ZINC000067321434 569687287 /nfs/dbraw/zinc/68/72/87/569687287.db2.gz SCMIHKKECZLOIG-VNRWOIRSSA-N 0 0 470.356 5.742 50 30 JKEARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575378 569691266 /nfs/dbraw/zinc/69/12/66/569691266.db2.gz NJMOKEMFAOBFHJ-QMMMGPOBSA-N 0 0 484.605 5.871 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1ccc(C)c(C)c1 ZINC000068766753 569692085 /nfs/dbraw/zinc/69/20/85/569692085.db2.gz RGAHOSKAQIGRLY-GBWXISRYSA-N 0 0 461.509 5.469 50 30 JKEARN CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)c3ccccc3Sc3ccccc3C#N)n2)cc1 ZINC000069981824 569694543 /nfs/dbraw/zinc/69/45/43/569694543.db2.gz SDQQAZKCCLKQKZ-QGZVFWFLSA-N 0 0 498.633 6.282 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)Nc1c2ccccc2nc(CCCC)c1CCC ZINC000070664539 569695518 /nfs/dbraw/zinc/69/55/18/569695518.db2.gz OSAZILCXHYXTNZ-UHFFFAOYSA-N 0 0 480.781 9.950 50 30 biogenic JKEARN CCCCCCCCCOC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 ZINC000070669958 569695577 /nfs/dbraw/zinc/69/55/77/569695577.db2.gz HHHLULUHBGEEKM-ZLOLNMDISA-N 0 0 466.659 5.999 50 30 biogenic JKEARN CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000070670023 569695607 /nfs/dbraw/zinc/69/56/07/569695607.db2.gz LNXYVRKONSXUKZ-MMXJFWRNSA-N 0 0 498.701 6.407 50 30 biogenic JKEARN CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[C@@H](C)CC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000070697244 569695857 /nfs/dbraw/zinc/69/58/57/569695857.db2.gz PMYUHCNZFCGFFL-BZRZOKCJSA-N 0 0 484.809 9.664 50 30 biogenic JKEARN COc1ccc(/C=N/c2ccc(NS(=O)(=O)c3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000071769706 569697771 /nfs/dbraw/zinc/69/77/71/569697771.db2.gz SWHKRXIUDSNYJU-CZYCKNNWSA-N 0 0 499.592 6.006 50 30 JKEARN COc1ccc(-c2noc(CCCC(=O)N(Cc3ccccc3)c3cc(Cl)ccc3C#N)n2)cc1 ZINC000072271967 569701180 /nfs/dbraw/zinc/70/11/80/569701180.db2.gz ORHBMLWWFONAKX-UHFFFAOYSA-N 0 0 486.959 5.826 50 30 JKEARN CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O ZINC000072399908 569703649 /nfs/dbraw/zinc/70/36/49/569703649.db2.gz ZTTCVLLRTUELJR-UHFFFAOYSA-N 0 0 493.773 8.976 50 30 in-vitro JKEARN COc1ccc(OC)c([C@@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)N2CCCCC2)c1 ZINC000035672072 569706319 /nfs/dbraw/zinc/70/63/19/569706319.db2.gz ZGPCXEDVKYEJKQ-XMMPIXPASA-N 0 0 490.604 5.398 50 30 JKEARN COc1ccc(OC)c([C@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)N2CCCCC2)c1 ZINC000035672070 569706331 /nfs/dbraw/zinc/70/63/31/569706331.db2.gz ZGPCXEDVKYEJKQ-DEOSSOPVSA-N 0 0 490.604 5.398 50 30 JKEARN CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3cccc(C#N)c3)c2)C(C(=O)OCC(C)C)=C1C ZINC000035712186 569708028 /nfs/dbraw/zinc/70/80/28/569708028.db2.gz OHEFILQGSFKZMW-XMMPIXPASA-N 0 0 489.576 5.152 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000082086904 569708060 /nfs/dbraw/zinc/70/80/60/569708060.db2.gz APMLHMHMAUVRIR-UHFFFAOYSA-N 0 0 465.534 5.747 50 30 JKEARN C=CCN(C(=O)c1ccccc1)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cs1 ZINC000085392938 569710153 /nfs/dbraw/zinc/71/01/53/569710153.db2.gz WVSQYPLZVOFXJC-UHFFFAOYSA-N 0 0 499.617 5.835 50 30 JKEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccc(F)cc2)nnc1-c1cccc(OC)c1 ZINC000085410554 569710491 /nfs/dbraw/zinc/71/04/91/569710491.db2.gz OLKCIULTFMDKNL-UHFFFAOYSA-N 0 0 488.588 5.501 50 30 JKEARN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(Cc2ccco2)Cc2ccc(C#N)cc2)o1 ZINC000035844959 569715609 /nfs/dbraw/zinc/71/56/09/569715609.db2.gz NSZSAYGJBXKYRA-UHFFFAOYSA-N 0 0 467.569 5.326 50 30 JKEARN Cc1occc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1Cc1ccccc1 ZINC000089544216 569718779 /nfs/dbraw/zinc/71/87/79/569718779.db2.gz FIJCJWAAMCZQDW-UHFFFAOYSA-N 0 0 463.950 5.151 50 30 JKEARN CN(C)c1cc(C(F)(F)F)cc(-c2ccc(C=NOC(=O)Nc3ccc(Cl)cc3)cc2)n1 ZINC000091695266 569721226 /nfs/dbraw/zinc/72/12/26/569721226.db2.gz MGGRAJMZPMBMGW-UVHMKAGCSA-N 0 0 462.859 6.069 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(O)c1 ZINC000095471332 569723406 /nfs/dbraw/zinc/72/34/06/569723406.db2.gz GJPNRQJYXQOAEA-MPFGFTFXSA-N 0 0 467.528 5.830 50 30 JKEARN C=C(C)COc1ccc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1OC ZINC000095476306 569724372 /nfs/dbraw/zinc/72/43/72/569724372.db2.gz FODCFXNJKRNCLV-UHFFFAOYSA-N 0 0 499.567 6.878 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCc3nc(CSc4nc5ccccc5s4)no3)sc2C1 ZINC000095481913 569724844 /nfs/dbraw/zinc/72/48/44/569724844.db2.gz NDZQNENLQHHDAT-CYBMUJFWSA-N 0 0 495.655 5.601 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCc3nc(CSc4nc5ccccc5s4)no3)sc2C1 ZINC000095481914 569724929 /nfs/dbraw/zinc/72/49/29/569724929.db2.gz NDZQNENLQHHDAT-ZDUSSCGKSA-N 0 0 495.655 5.601 50 30 JKEARN CN(C)c1c(F)cc(C(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F ZINC000095538084 569726116 /nfs/dbraw/zinc/72/61/16/569726116.db2.gz LKJCDIWGRLWGRR-UHFFFAOYSA-N 0 0 455.305 5.030 50 30 JKEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(c3cc(OC)ccc3OC)C2=O)C1=O ZINC000095670886 569728497 /nfs/dbraw/zinc/72/84/97/569728497.db2.gz DRFFSSCCFDYDKQ-FCQUAONHSA-N 0 0 496.654 5.797 50 30 JKEARN C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681688 569728584 /nfs/dbraw/zinc/72/85/84/569728584.db2.gz YSQGYEYXKXGAQA-UHFFFAOYSA-N 0 0 454.129 5.090 50 30 JKEARN CCCCCCC[C@@H]1CC/C(=C\c2ccc(/C=C3\CC[C@@H](CCCCCCC)C3=O)cc2)C1=O ZINC000095707573 569728605 /nfs/dbraw/zinc/72/86/05/569728605.db2.gz UNIXTHBKVSWLBV-SLLYORDOSA-N 0 0 462.718 9.133 50 30 JKEARN O=S(=O)(Nc1cc(C(F)(F)F)ccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095742535 569728681 /nfs/dbraw/zinc/72/86/81/569728681.db2.gz CIXPTXDNMBYJED-UHFFFAOYSA-N 0 0 455.273 5.683 50 30 JKEARN CCCCCCCc1ccc(NC(=O)N(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1 ZINC000095722960 569728708 /nfs/dbraw/zinc/72/87/08/569728708.db2.gz XFNFDDWFRHHAQA-UHFFFAOYSA-N 0 0 450.026 7.482 50 30 JKEARN FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000095707629 569728743 /nfs/dbraw/zinc/72/87/43/569728743.db2.gz YGAVLUGHTWKNCY-UHFFFAOYSA-N 0 0 486.961 6.393 50 30 JKEARN CCCCCCCCCCCCCCCCNc1cc(CCC)c(C#N)c2nc3ccccc3n21 ZINC000096021481 569731856 /nfs/dbraw/zinc/73/18/56/569731856.db2.gz XVVCLVOBHFKYRO-UHFFFAOYSA-N 0 0 474.737 9.205 50 30 JKEARN CCCCCCCCCCCCn1c(SCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000096019676 569731910 /nfs/dbraw/zinc/73/19/10/569731910.db2.gz RGHUAIWQFVCDDR-UHFFFAOYSA-N 0 0 478.747 6.797 50 30 JKEARN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(-c5ccc(OC)cc5)coc-4c32)cc1 ZINC000096113900 569733097 /nfs/dbraw/zinc/73/30/97/569733097.db2.gz CHOUXDRWIWXNIN-NRFANRHFSA-N 0 0 484.504 5.570 50 30 biogenic JKEARN C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1 ZINC000096115445 569734511 /nfs/dbraw/zinc/73/45/11/569734511.db2.gz QCBMWBOCEYCUSR-SQHAQQRYSA-N 0 0 483.520 5.288 50 30 biogenic JKEARN CC(C)(C)[C@H]1CCc2c(nc(SCC(=O)Nc3ncccn3)c(C#N)c2-c2cccs2)C1 ZINC000096581180 569741829 /nfs/dbraw/zinc/74/18/29/569741829.db2.gz NEVFTMMAZXXBTJ-HNNXBMFYSA-N 0 0 463.632 5.354 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1O ZINC000096593896 569742235 /nfs/dbraw/zinc/74/22/35/569742235.db2.gz NGOHQJUGCFUSFC-MPFGFTFXSA-N 0 0 467.528 5.830 50 30 JKEARN C=CCS[C@]1(Br)NC(C)(C)C[C@]2(C[C@@H](c3ccccc3)Oc3cc(O)ccc32)N1 ZINC000096834722 569743377 /nfs/dbraw/zinc/74/33/77/569743377.db2.gz LBLNKOBDGQOXLL-ACIOBRDBSA-N 0 0 475.452 5.398 50 30 JKEARN CCn1cnnc1SCC(=O)Nc1sc2c(c1C#N)C=C(/C=C\c1ccc(C)o1)CC2(C)C ZINC000096893610 569743458 /nfs/dbraw/zinc/74/34/58/569743458.db2.gz BLNOZQPLGNYQHE-CLFYSBASSA-N 0 0 479.631 5.642 50 30 JKEARN COc1ccc(Br)cc1/C=C1/S/C(=N/c2ccccc2)N(C2CCCCC2)C1=O ZINC000097020883 569743940 /nfs/dbraw/zinc/74/39/40/569743940.db2.gz IOHOPVMYQMLXON-DIRPYQRSSA-N 0 0 471.420 6.394 50 30 JKEARN C[C@H](Sc1n[nH]c(C=Cc2ccc(F)cc2)n1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000096942235 569744001 /nfs/dbraw/zinc/74/40/01/569744001.db2.gz REAZRIXKTXUYNK-UQTJOTSZSA-N 0 0 467.595 5.436 50 30 JKEARN N#Cc1c2c(sc1/N=C\c1cc(Br)ccc1O)CN(Cc1ccccc1)CC2 ZINC000097137927 569744561 /nfs/dbraw/zinc/74/45/61/569744561.db2.gz MVOXVPMYOSWABT-ROTLSHHCSA-N 0 0 452.377 5.397 50 30 JKEARN C#CCOc1c(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)cc(Br)cc1OC ZINC000097406732 569744953 /nfs/dbraw/zinc/74/49/53/569744953.db2.gz CZPRBQZLUDFICQ-VCHYOVAHSA-N 0 0 491.794 5.514 50 30 JKEARN O=C(/C=C/c1ccccc1)Nc1cccc(/C=C/C(=O)c2cccc(NC(=O)/C=C\c3ccccc3)c2)c1 ZINC000097371758 569745005 /nfs/dbraw/zinc/74/50/05/569745005.db2.gz IRTGHUUUCOCTNB-GZTODVMISA-N 0 0 498.582 6.887 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(OCC)cc1 ZINC000097464889 569745021 /nfs/dbraw/zinc/74/50/21/569745021.db2.gz RIKCTXSHFSTRFU-IVCURSBOSA-N 0 0 477.542 6.268 50 30 JKEARN COc1ccc(OCC(=O)Nc2ccc(/C=C\C(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000097464749 569745075 /nfs/dbraw/zinc/74/50/75/569745075.db2.gz XBJKXTVIHZSCDO-TVPGTPATSA-N 0 0 466.331 5.371 50 30 JKEARN C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1OCC ZINC000097464931 569745099 /nfs/dbraw/zinc/74/50/99/569745099.db2.gz PTMNPFNRKZQNLP-BDMFQALQSA-N 0 0 464.587 5.510 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466894 569745153 /nfs/dbraw/zinc/74/51/53/569745153.db2.gz DTHWQDQRXWAUFX-YQMYXEPDSA-N 0 0 488.609 6.215 50 30 JKEARN Cc1ccc(C(=O)NC2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@@H]3c3ccc(Cl)cc3)N2)cc1 ZINC000097513845 569745253 /nfs/dbraw/zinc/74/52/53/569745253.db2.gz YALICKGQTMBQDW-JOCHJYFZSA-N 0 0 476.367 5.935 50 30 JKEARN CCCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 ZINC000097940025 569746038 /nfs/dbraw/zinc/74/60/38/569746038.db2.gz SAMIPMHZCWUSHY-QGZVFWFLSA-N 0 0 457.567 5.389 50 30 JKEARN Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Sc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000097940053 569746129 /nfs/dbraw/zinc/74/61/29/569746129.db2.gz CVMFFCCHBDOVBW-UHFFFAOYSA-N 0 0 466.193 6.988 50 30 JKEARN CCCCCCCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OC ZINC000097946718 569746784 /nfs/dbraw/zinc/74/67/84/569746784.db2.gz OJBCKGICCCVUSF-OXGSWZRFSA-N 0 0 489.641 5.617 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCCCC2)SC1=S ZINC000097946781 569746806 /nfs/dbraw/zinc/74/68/06/569746806.db2.gz NLXAJFPNGDVKQQ-FXBPSFAMSA-N 0 0 498.718 5.555 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 ZINC000097945200 569746807 /nfs/dbraw/zinc/74/68/07/569746807.db2.gz MOBCHHQKMHLTHZ-UHFFFAOYSA-N 0 0 489.443 7.653 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S ZINC000097946600 569746815 /nfs/dbraw/zinc/74/68/15/569746815.db2.gz LKBZEIXAUXWHIY-MNDPQUGUSA-N 0 0 472.680 5.387 50 30 JKEARN CCCCCCCCCCC(=O)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000097949782 569746899 /nfs/dbraw/zinc/74/68/99/569746899.db2.gz WJXWKFQWHRVMPM-HKBQPEDESA-N 0 0 466.669 8.756 50 30 JKEARN CCCCCCCCN1C(=O)N(c2ccccc2)[C@H](N(O)C(=O)Nc2ccccc2)C1(C)C ZINC000097949715 569746901 /nfs/dbraw/zinc/74/69/01/569746901.db2.gz CLOAIKGNVOEWQQ-HSZRJFAPSA-N 0 0 452.599 6.317 50 30 JKEARN CCCCCCCCCCCCN1C(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)SC1=S ZINC000097946886 569746915 /nfs/dbraw/zinc/74/69/15/569746915.db2.gz GRINLAAEMJOMFA-LYBHJNIJSA-N 0 0 473.679 8.208 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl ZINC000097950675 569747026 /nfs/dbraw/zinc/74/70/26/569747026.db2.gz XGDNHNDBPXQCCC-OAHLLOKOSA-N 0 0 493.715 6.453 50 30 JKEARN CCCCCCCCCCC(=O)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000097949783 569747031 /nfs/dbraw/zinc/74/70/31/569747031.db2.gz WJXWKFQWHRVMPM-WJOKGBTCSA-N 0 0 466.669 8.756 50 30 JKEARN CCCCCCCCOc1ccc(-n2c(-c3ccccc3)cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 ZINC000097950454 569747036 /nfs/dbraw/zinc/74/70/36/569747036.db2.gz DSMZFSXQSVEPID-UHFFFAOYSA-N 0 0 499.615 5.082 50 30 biogenic JKEARN CCCCCCCCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000097950458 569747072 /nfs/dbraw/zinc/74/70/72/569747072.db2.gz DSYJVVFIHVOASW-IGYGKHONSA-N 0 0 484.640 7.677 50 30 JKEARN O=C(Nc1cc(Cl)ccc1[N+](=O)[O-])[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000097950315 569747075 /nfs/dbraw/zinc/74/70/75/569747075.db2.gz IYEDFHVPAYYOAA-MRVPVSSYSA-N 0 0 484.605 5.871 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl ZINC000097950687 569747086 /nfs/dbraw/zinc/74/70/86/569747086.db2.gz ICVUVJGTOYPWLX-OAHLLOKOSA-N 0 0 493.715 6.453 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097950817 569747158 /nfs/dbraw/zinc/74/71/58/569747158.db2.gz VYORWQFMCZOZIX-HSZRJFAPSA-N 0 0 493.947 8.011 50 30 JKEARN CCCCCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 ZINC000097951189 569747254 /nfs/dbraw/zinc/74/72/54/569747254.db2.gz YVJQAYZUOGGZIG-UHFFFAOYSA-N 0 0 456.681 6.017 50 30 JKEARN CCCCCCCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000097951236 569747255 /nfs/dbraw/zinc/74/72/55/569747255.db2.gz XSQIAHDAFQIGQI-JDXGNMNLSA-N 0 0 489.059 8.240 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1C)CCCC3 ZINC000097951092 569747259 /nfs/dbraw/zinc/74/72/59/569747259.db2.gz AKLFUOIDMMPKDO-UHFFFAOYSA-N 0 0 466.676 6.345 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@@H](C(C)C)OC3 ZINC000097951109 569747270 /nfs/dbraw/zinc/74/72/70/569747270.db2.gz ZKBRROANCOVFTE-FQEVSTJZSA-N 0 0 456.677 6.607 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CC[C@@H](C)C3 ZINC000097950994 569747278 /nfs/dbraw/zinc/74/72/78/569747278.db2.gz BTWSYPQXYTZGOZ-QGZVFWFLSA-N 0 0 466.676 6.282 50 30 JKEARN CC(=O)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000097951010 569747283 /nfs/dbraw/zinc/74/72/83/569747283.db2.gz FACIJJHSDHKYKH-UHFFFAOYSA-N 0 0 481.208 5.567 50 30 JKEARN CCCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000097951220 569747292 /nfs/dbraw/zinc/74/72/92/569747292.db2.gz PSPGBYBRADQCNN-JDXGNMNLSA-N 0 0 470.613 7.287 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000097950889 569747295 /nfs/dbraw/zinc/74/72/95/569747295.db2.gz LNIGTYACXQWISY-NRFANRHFSA-N 0 0 494.891 7.520 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C)cc1 ZINC000097951794 569747356 /nfs/dbraw/zinc/74/73/56/569747356.db2.gz HEDORTGNOQMCAU-MHZLTWQESA-N 0 0 455.683 7.761 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000097951474 569747421 /nfs/dbraw/zinc/74/74/21/569747421.db2.gz MUCUFHKVBAEXFA-SANMLTNESA-N 0 0 486.653 7.361 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1 ZINC000097951611 569747444 /nfs/dbraw/zinc/74/74/44/569747444.db2.gz LKKAMTWXKOLMHA-MHZLTWQESA-N 0 0 471.682 7.461 50 30 JKEARN CCCCCCCCCCCCCCCCn1c2ccccc2nc1NCc1ccccc1O ZINC000097951351 569747457 /nfs/dbraw/zinc/74/74/57/569747457.db2.gz VZOGBJXKLVNTHE-UHFFFAOYSA-N 0 0 463.710 8.835 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097951542 569747463 /nfs/dbraw/zinc/74/74/63/569747463.db2.gz WBFIZHNSGWYRBI-SANMLTNESA-N 0 0 486.653 7.361 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 ZINC000097951530 569747465 /nfs/dbraw/zinc/74/74/65/569747465.db2.gz QRTPJIOEDPEWOC-AREMUKBSSA-N 0 0 476.101 8.106 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000097953077 569747520 /nfs/dbraw/zinc/74/75/20/569747520.db2.gz BYWGPHPDLVPJNO-UHFFFAOYSA-N 0 0 490.604 5.554 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097953909 569747553 /nfs/dbraw/zinc/74/75/53/569747553.db2.gz PMUWRKPNBUBVIG-HSZRJFAPSA-N 0 0 478.054 5.519 50 30 JKEARN CCCCCCCCCCCCCCCCNc1ncnc2scc(-c3cccs3)c21 ZINC000097954392 569747685 /nfs/dbraw/zinc/74/76/85/569747685.db2.gz FVOGJZGWPPLLQO-UHFFFAOYSA-N 0 0 457.753 9.313 50 30 JKEARN CCCCCCCc1ccc(/C=C/c2nc(-c3ccc(-c4ccc(CCCCC)cc4)cc3)no2)cc1 ZINC000097958022 569747847 /nfs/dbraw/zinc/74/78/47/569747847.db2.gz GLXVZOKCUCCPRO-LGUFXXKBSA-N 0 0 492.707 9.820 50 30 JKEARN CCCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1 ZINC000097959799 569747905 /nfs/dbraw/zinc/74/79/05/569747905.db2.gz WYDPTULJSRLQIQ-HXTHCWADSA-N 0 0 453.608 5.209 50 30 JKEARN Fc1ccc(Cn2cc(CN=Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3ccccc32)cc1 ZINC000097964130 569747932 /nfs/dbraw/zinc/74/79/32/569747932.db2.gz CPRIBWAGMCWIIK-QILCKVHPSA-N 0 0 483.362 6.850 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097977050 569748297 /nfs/dbraw/zinc/74/82/97/569748297.db2.gz AYBFPIRHQXTZIQ-GOSISDBHSA-N 0 0 482.905 5.935 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl ZINC000097977042 569748344 /nfs/dbraw/zinc/74/83/44/569748344.db2.gz KHQPZUWTICSQAK-QGZVFWFLSA-N 0 0 470.869 6.065 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl ZINC000097976982 569748354 /nfs/dbraw/zinc/74/83/54/569748354.db2.gz WMWSEUCPMAKUJQ-IBGZPJMESA-N 0 0 450.838 6.010 50 30 JKEARN CCCCCCCCCCCC(=O)N[C@@H](Nc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000097976995 569748357 /nfs/dbraw/zinc/74/83/57/569748357.db2.gz PSICXPSWNJNPSC-HSZRJFAPSA-N 0 0 471.900 7.985 50 30 JKEARN CCCCCCCCOc1ccc(C=C(Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1 ZINC000097981380 569748434 /nfs/dbraw/zinc/74/84/34/569748434.db2.gz OAWYROOKQJWCEB-QNGOZBTKSA-N 0 0 470.997 6.829 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C(=O)OC)C(Cl)(Cl)Cl ZINC000097994416 569748807 /nfs/dbraw/zinc/74/88/07/569748807.db2.gz JIYVWCCRUFNHEQ-GOSISDBHSA-N 0 0 496.888 5.323 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl ZINC000097994409 569748839 /nfs/dbraw/zinc/74/88/39/569748839.db2.gz FAERHQFEMYNVSO-KRWDZBQOSA-N 0 0 468.878 5.545 50 30 JKEARN CCCCCCCCCCCCOC(=O)c1ccc(NC(=O)CC(=O)c2cccc(OC)c2)cc1 ZINC000097997040 569748950 /nfs/dbraw/zinc/74/89/50/569748950.db2.gz XEGDDVBIVNFVKK-UHFFFAOYSA-N 0 0 481.633 6.984 50 30 biogenic JKEARN CCCCCCCC1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(C(=O)OCC)cc2)[C@H](C)CC)CC1 ZINC000097995692 569748964 /nfs/dbraw/zinc/74/89/64/569748964.db2.gz SLPHCQKKKWGCOG-SFKRIFCUSA-N 0 0 486.697 6.500 50 30 JKEARN CCCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(CCCCCC)cc2)cc1F ZINC000097997847 569749045 /nfs/dbraw/zinc/74/90/45/569749045.db2.gz LVWWMKOHTFWGDD-UHFFFAOYSA-N 0 0 470.625 7.728 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(-c3nnc(-c4ccc(OCCCC)cc4)o3)cc2)cc1 ZINC000097997868 569749050 /nfs/dbraw/zinc/74/90/50/569749050.db2.gz VQCKBEXDCNJUJY-UHFFFAOYSA-N 0 0 482.668 9.153 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cccc(Cl)c3Cl)C(=O)O2)cc1 ZINC000097997728 569749054 /nfs/dbraw/zinc/74/90/54/569749054.db2.gz HNHBIOXWNVWQIX-NKFKGCMQSA-N 0 0 474.428 7.857 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\C(Cl)=C\c3ccccc3)C(=O)O2)cc1 ZINC000097997739 569749061 /nfs/dbraw/zinc/74/90/61/569749061.db2.gz YCBHGWULEIJKJB-VVABOOEKSA-N 0 0 466.021 7.673 50 30 JKEARN CCCCCCCOc1ccc(-c2ccc(-c3noc(-c4ccc(OCCCC)cc4)n3)cc2)cc1 ZINC000097997923 569749104 /nfs/dbraw/zinc/74/91/04/569749104.db2.gz WTSLZFWPANALKH-UHFFFAOYSA-N 0 0 484.640 8.599 50 30 JKEARN CCCCCCCOc1ccc(OC(=O)C2CCC(CCCCCC)CC2)c(C#N)c1C#N ZINC000097998408 569749131 /nfs/dbraw/zinc/74/91/31/569749131.db2.gz DQEGYNIFPQPINF-UHFFFAOYSA-N 0 0 452.639 7.461 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 ZINC000097998509 569749134 /nfs/dbraw/zinc/74/91/34/569749134.db2.gz KMURNOAUSLPGFM-UHFFFAOYSA-N 0 0 474.561 5.461 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc21 ZINC000097998502 569749163 /nfs/dbraw/zinc/74/91/63/569749163.db2.gz ZKQROSLNSFIUDC-UHFFFAOYSA-N 0 0 484.522 6.692 50 30 JKEARN CCCCCCCCOc1ccc(NC=C2N=C(c3ccc(Br)cc3)OC2=O)cc1 ZINC000097997931 569749164 /nfs/dbraw/zinc/74/91/64/569749164.db2.gz NNWJIFHALVBYHD-XLNRJJMWSA-N 0 0 471.395 6.445 50 30 JKEARN CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000098001614 569749321 /nfs/dbraw/zinc/74/93/21/569749321.db2.gz RECCQFUJYOMWDH-UHFFFAOYSA-N 0 0 460.703 9.355 50 30 biogenic JKEARN CCCCCCCCOc1ccc(NS(=O)(=O)c2ccc3oc4cc([N+](=O)[O-])ccc4c3c2)cc1 ZINC000098007093 569749454 /nfs/dbraw/zinc/74/94/54/569749454.db2.gz YUDJPMKZYHKEGB-UHFFFAOYSA-N 0 0 496.585 7.034 50 30 JKEARN CCCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@H](C)CC ZINC000098016782 569749554 /nfs/dbraw/zinc/74/95/54/569749554.db2.gz NPSLILKHJJKGRI-LJQANCHMSA-N 0 0 493.117 6.955 50 30 JKEARN CCCCCCCCC(=O)N(CCCC)CCC(=O)Nc1nnc(-c2ccc(C)cc2)s1 ZINC000098016918 569749556 /nfs/dbraw/zinc/74/95/56/569749556.db2.gz WQQJLRVDQUZLJJ-UHFFFAOYSA-N 0 0 458.672 6.221 50 30 JKEARN CCCCCCCCC(=O)Nc1ccccc1[C@H]1SCC(=O)N1c1ccc(OC)cc1OC ZINC000098021300 569749604 /nfs/dbraw/zinc/74/96/04/569749604.db2.gz OXDOGUUUGXKQQL-AREMUKBSSA-N 0 0 470.635 6.172 50 30 JKEARN CCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)C1CCCCC1 ZINC000098016917 569749616 /nfs/dbraw/zinc/74/96/16/569749616.db2.gz VVPPKJPOJYIRQW-UHFFFAOYSA-N 0 0 470.683 6.446 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C)cc2)c1 ZINC000098021283 569749620 /nfs/dbraw/zinc/74/96/20/569749620.db2.gz GPGMYUYLHVHMKE-NDEPHWFRSA-N 0 0 466.691 7.633 50 30 JKEARN CCCCCCCCC(=O)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H](C)CC ZINC000098017039 569749621 /nfs/dbraw/zinc/74/96/21/569749621.db2.gz NKPVFCUSHLQOSP-SFHVURJKSA-N 0 0 479.090 6.565 50 30 JKEARN CCCCCCCCC(=O)N(CCCOC)CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1 ZINC000098017069 569749624 /nfs/dbraw/zinc/74/96/24/569749624.db2.gz XMICKOMUZBMAIE-UHFFFAOYSA-N 0 0 490.685 6.032 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccc3c(c2)OCO3)cc1 ZINC000098021357 569749667 /nfs/dbraw/zinc/74/96/67/569749667.db2.gz YSCHMEOQQGLHGZ-VWLOTQADSA-N 0 0 454.592 5.883 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(OC)cc2)cc1 ZINC000098021546 569749699 /nfs/dbraw/zinc/74/96/99/569749699.db2.gz SALMSXPOCCCWGI-MUUNZHRXSA-N 0 0 482.690 7.333 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2cccc(C)c2)cc1 ZINC000098021540 569749702 /nfs/dbraw/zinc/74/97/02/569749702.db2.gz NGINWGTZNFVCSL-NDEPHWFRSA-N 0 0 466.691 7.633 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccccc2F)c1 ZINC000098021402 569749704 /nfs/dbraw/zinc/74/97/04/569749704.db2.gz QNFJKBJIPJXMFQ-MHZLTWQESA-N 0 0 470.654 7.464 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(C(C)C)cc2)c1 ZINC000098021436 569749707 /nfs/dbraw/zinc/74/97/07/569749707.db2.gz JVZLPFWZBLIVAP-MUUNZHRXSA-N 0 0 466.691 7.668 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2cccc(C)c2)cc1 ZINC000098021539 569749708 /nfs/dbraw/zinc/74/97/08/569749708.db2.gz NGINWGTZNFVCSL-MUUNZHRXSA-N 0 0 466.691 7.633 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccccc1[C@@H]1SCC(=O)N1c1cc(C)ccc1OC ZINC000098021454 569749730 /nfs/dbraw/zinc/74/97/30/569749730.db2.gz NMDVAIZLMHMDIL-LJAQVGFWSA-N 0 0 496.717 7.642 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000098021491 569749735 /nfs/dbraw/zinc/74/97/35/569749735.db2.gz QFHQPZCWIMKLNC-GDLZYMKVSA-N 0 0 496.717 7.723 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000098046982 569749914 /nfs/dbraw/zinc/74/99/14/569749914.db2.gz KAWXHNRYDGGWJI-OAQYLSRUSA-N 0 0 463.665 5.235 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl ZINC000098048403 569749948 /nfs/dbraw/zinc/74/99/48/569749948.db2.gz DOGFDWQJKZYYTO-KRWDZBQOSA-N 0 0 481.877 5.104 50 30 JKEARN CCCCCCCCNc1ccc2nc(C3CCC(CCCC)CC3)nc3c2c1C(=O)c1ccccc1-3 ZINC000098044780 569749970 /nfs/dbraw/zinc/74/99/70/569749970.db2.gz XGZYKZWRJXGDBK-UHFFFAOYSA-N 0 0 497.727 9.078 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)c1ccccc1 ZINC000098048302 569749973 /nfs/dbraw/zinc/74/99/73/569749973.db2.gz JSHNQWUFFWGPFJ-UHFFFAOYSA-N 0 0 477.733 8.909 50 30 JKEARN CCCCCCCCCCCNc1c(Cc2ccccc2)c(C)nc2c(-c3ccccc3)c(C)nn21 ZINC000098048087 569749977 /nfs/dbraw/zinc/74/99/77/569749977.db2.gz XGPOQFPTXBXJBU-UHFFFAOYSA-N 0 0 482.716 8.547 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C(=O)Nc3ccc4cccc5c4c3C(=O)C=C5)cc2)cc1 ZINC000098044729 569750006 /nfs/dbraw/zinc/75/00/06/569750006.db2.gz QOYPTFRVINRFJM-UHFFFAOYSA-N 0 0 487.643 8.872 50 30 JKEARN CCCCCCCOc1ccc(C(=O)Nc2nonc2-c2ccc(OCC)c(OCC)c2)cc1 ZINC000098047873 569750018 /nfs/dbraw/zinc/75/00/18/569750018.db2.gz ZRLSECZLVAGKFB-UHFFFAOYSA-N 0 0 467.566 6.136 50 30 JKEARN O=S(=O)(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(Br)cc(C(F)(F)F)c1 ZINC000098072708 569750174 /nfs/dbraw/zinc/75/01/74/569750174.db2.gz OAOXYNXBRCMMEV-UHFFFAOYSA-N 0 0 466.172 5.427 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1O ZINC000098086862 569750454 /nfs/dbraw/zinc/75/04/54/569750454.db2.gz ZBOKCDFVRIMLDL-LGJNPRDNSA-N 0 0 495.329 5.921 50 30 JKEARN Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)S2)c1 ZINC000098087423 569750611 /nfs/dbraw/zinc/75/06/11/569750611.db2.gz CXLVGICRGSAKTM-FMCGGJTJSA-N 0 0 483.420 7.081 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccccc2OCc2ccccc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100005135 569751195 /nfs/dbraw/zinc/75/11/95/569751195.db2.gz IUBCPQXNWONRMD-SANMLTNESA-N 0 0 474.597 6.125 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccc4ccccc4c3)C(=O)O2)cc1 ZINC000100026218 569751472 /nfs/dbraw/zinc/75/14/72/569751472.db2.gz MWVCKTHOBBOCRW-SLMZUGIISA-N 0 0 455.598 7.704 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)Oc1c[nH]c2cc(Cl)c(Br)cc21 ZINC000100034026 569751664 /nfs/dbraw/zinc/75/16/64/569751664.db2.gz MGKOVBOTMHBOLI-UHFFFAOYSA-N 0 0 484.906 8.971 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)NCCOc2cccc3ccccc32)cc1 ZINC000100035188 569751763 /nfs/dbraw/zinc/75/17/63/569751763.db2.gz CCRRLWPHZUFUPV-UHFFFAOYSA-N 0 0 462.634 7.560 50 30 JKEARN Cc1ccc(N=CC23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 ZINC000100038027 569751834 /nfs/dbraw/zinc/75/18/34/569751834.db2.gz RUDBLANWCFWVDJ-OHQFEQNDSA-N 0 0 468.556 5.948 50 30 JKEARN O=C1/C(=C/c2ccc(Br)o2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 ZINC000100056727 569752127 /nfs/dbraw/zinc/75/21/27/569752127.db2.gz VDXGLLQMTJPFRO-ZOVWXIRQSA-N 0 0 453.361 5.715 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S/C1=N/c1ccccc1 ZINC000100062703 569752180 /nfs/dbraw/zinc/75/21/80/569752180.db2.gz AROZFEDTDPEDSO-DIRPYQRSSA-N 0 0 465.372 6.499 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1cccc(C)c1)CCCC3 ZINC000100069799 569752295 /nfs/dbraw/zinc/75/22/95/569752295.db2.gz MGRYYSZIVJADES-UHFFFAOYSA-N 0 0 466.676 6.345 50 30 JKEARN CCCCCOc1ccc(/N=C2/c3ccccc3N(CN3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100066941 569752347 /nfs/dbraw/zinc/75/23/47/569752347.db2.gz UCLSPZUWQXZGFB-GCUVURNUSA-N 0 0 496.655 5.498 50 30 JKEARN CC1(C)CC(=O)C(C(c2cccc(OCc3ccccc3)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100070763 569752442 /nfs/dbraw/zinc/75/24/42/569752442.db2.gz AFMYPXRUXAYTFM-SANMLTNESA-N 0 0 474.597 6.125 50 30 JKEARN CC(C)(C)c1ccccc1NC=CC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000100073373 569752454 /nfs/dbraw/zinc/75/24/54/569752454.db2.gz MBGSPCFELBOKFX-CCEZHUSRSA-N 0 0 454.397 7.678 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000100077385 569752528 /nfs/dbraw/zinc/75/25/28/569752528.db2.gz XFHYVCDDYXHKIV-RBISFHTESA-N 0 0 499.994 6.151 50 30 JKEARN COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(Br)cc1O ZINC000100074898 569752534 /nfs/dbraw/zinc/75/25/34/569752534.db2.gz LPGDHWBNIJGIGM-SRWYGHAPSA-N 0 0 473.392 5.710 50 30 JKEARN CCCCCCCCCCCCCCCCCCNc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100082016 569752668 /nfs/dbraw/zinc/75/26/68/569752668.db2.gz AGCWNVFSUWACRE-VHEBQXMUSA-N 0 0 492.748 10.439 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3ccsc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl ZINC000100105809 569753066 /nfs/dbraw/zinc/75/30/66/569753066.db2.gz VNTLREZGJMEABG-STPYWQNUSA-N 0 0 459.423 7.480 50 30 JKEARN CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/c1ccc(Oc2ccccc2)cc1 ZINC000100117625 569753295 /nfs/dbraw/zinc/75/32/95/569753295.db2.gz UBSDTAUFGMQTCG-UIBRFEBBSA-N 0 0 472.588 7.435 50 30 JKEARN CC#Cc1cc(CCCCCCCCCCCC)c(C#CC)cc1CCCCCCCCCCCC ZINC000100133652 569753505 /nfs/dbraw/zinc/75/35/05/569753505.db2.gz QCWGPRMXEPJPFN-UHFFFAOYSA-N 0 0 490.860 11.356 50 30 JKEARN CCCCC(=O)C1=C(NCCc2ccc(OCC)c(OCC)c2)C[C@@H](c2ccccc2)CC1=O ZINC000100138571 569753616 /nfs/dbraw/zinc/75/36/16/569753616.db2.gz LAYNUIQSNIJCNM-HSZRJFAPSA-N 0 0 463.618 5.776 50 30 JKEARN CC(NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc21)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100140013 569753643 /nfs/dbraw/zinc/75/36/43/569753643.db2.gz HUCPCEFWLDASPL-UHFFFAOYSA-N 0 0 470.491 5.497 50 30 JKEARN CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc32)C[C@H](c2ccccc2)CC1=O ZINC000100140364 569753659 /nfs/dbraw/zinc/75/36/59/569753659.db2.gz ARMHKIPSKMGADP-NRFANRHFSA-N 0 0 458.602 5.777 50 30 JKEARN CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)C[C@H](c2ccccc2)CC1=O ZINC000100140313 569753709 /nfs/dbraw/zinc/75/37/09/569753709.db2.gz YZXOGVYWHGWBMB-SFHVURJKSA-N 0 0 484.518 5.887 50 30 JKEARN CC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc21)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100140255 569753733 /nfs/dbraw/zinc/75/37/33/569753733.db2.gz ZEAZBNSZONONIF-UHFFFAOYSA-N 0 0 492.619 6.177 50 30 JKEARN Cc1nc(C=CNc2ccc(OC(F)(F)F)cc2)c(C#N)c(-c2c(Cl)cccc2Cl)c1C#N ZINC000100147146 569753864 /nfs/dbraw/zinc/75/38/64/569753864.db2.gz AKWYLHNHDJWRAI-MDZDMXLPSA-N 0 0 489.284 7.089 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C(C(=S)Nc3ccc(Cl)cc3C)=C(NCc3ccco3)C2)cc1 ZINC000100150277 569754105 /nfs/dbraw/zinc/75/41/05/569754105.db2.gz HYCFGLLDQFNNSC-IBGZPJMESA-N 0 0 465.018 6.480 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccccc4F)C(=O)O3)cc2)cc1 ZINC000100166059 569754528 /nfs/dbraw/zinc/75/45/28/569754528.db2.gz OJMUZFJQSJDGOX-HFTWOUSFSA-N 0 0 455.573 7.740 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(Cl)c3)S2)cc1 ZINC000100172534 569754647 /nfs/dbraw/zinc/75/46/47/569754647.db2.gz ZPHIGTLLTNNLPV-RTGZZVAKSA-N 0 0 474.026 5.889 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2cccc(C)c2)C1=O ZINC000100209091 569755338 /nfs/dbraw/zinc/75/53/38/569755338.db2.gz GSUNFRSDJKXGPG-KOEQRZSOSA-N 0 0 485.605 6.426 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3cccc(C)c3)cc2)C1=O ZINC000100209120 569755396 /nfs/dbraw/zinc/75/53/96/569755396.db2.gz NKEJSFJHCUDNFF-KOEQRZSOSA-N 0 0 485.605 6.426 50 30 JKEARN O=C1C(=O)N(c2ccc(Cl)cc2)C(=S)C1=C(Nc1ccc(Cl)cc1)c1ccccc1 ZINC000100222564 569755664 /nfs/dbraw/zinc/75/56/64/569755664.db2.gz DEUZGKRUOOUGCX-FMQUCBEESA-N 0 0 453.350 5.760 50 30 JKEARN C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000100233045 569755978 /nfs/dbraw/zinc/75/59/78/569755978.db2.gz BQVVQZFMAPVNQR-PCLIKHOPSA-N 0 0 472.972 6.462 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C/c3ccc(Br)s3)S/C2=N/c2ccccc2)cc1 ZINC000100236508 569756099 /nfs/dbraw/zinc/75/60/99/569756099.db2.gz RIGRQSCLHRKCEN-ZOVWXIRQSA-N 0 0 485.428 6.323 50 30 JKEARN CCCN1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(OCC)cc1 ZINC000100259727 569756432 /nfs/dbraw/zinc/75/64/32/569756432.db2.gz RWIRDKNBDBCARE-CGINZGNNSA-N 0 0 476.558 5.798 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(OCC)c2)S/C1=N/c1ccc(OCC)cc1 ZINC000100259679 569756443 /nfs/dbraw/zinc/75/64/43/569756443.db2.gz DDOLZHUCQOUFHO-QJYUKRAPSA-N 0 0 460.983 5.857 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)C(C#N)(C#N)[C@H]3C=Cc4cc(Cl)ccc4N32)cc1 ZINC000036059976 569756586 /nfs/dbraw/zinc/75/65/86/569756586.db2.gz HBNRTKHPPVURIF-ZNZIZOMTSA-N 0 0 494.938 5.841 50 30 JKEARN COc1ccc(/C=C2\S/C(=N/c3ccccc3F)N(C3CCCCC3)C2=O)cc1Br ZINC000100286162 569756818 /nfs/dbraw/zinc/75/68/18/569756818.db2.gz ZEAHWKPAAUGZQM-USXILQPXSA-N 0 0 489.410 6.534 50 30 JKEARN O=C1/C(=N/c2ccc(F)c(C(F)(F)F)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 ZINC000100286605 569756819 /nfs/dbraw/zinc/75/68/19/569756819.db2.gz DAIYFTGUNSEHNJ-MHTZHOPKSA-N 0 0 495.520 6.224 50 30 JKEARN COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1Cl ZINC000100293174 569756956 /nfs/dbraw/zinc/75/69/56/569756956.db2.gz FDRYAYFFYOUHFH-BRJLIKDPSA-N 0 0 465.174 6.812 50 30 JKEARN COc1cc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O ZINC000100297650 569756971 /nfs/dbraw/zinc/75/69/71/569756971.db2.gz XQNSFIGBOGVVAO-IYNHSRRRSA-N 0 0 495.453 5.602 50 30 JKEARN CCCCCCCCOc1cc(C=O)c(OCCCCCCCC)cc1I ZINC000100313484 569757231 /nfs/dbraw/zinc/75/72/31/569757231.db2.gz XBLXIWSNVRTGAD-UHFFFAOYSA-N 0 0 488.450 7.582 50 30 JKEARN Cc1ccc(CN2C(=O)C(=NNc3c(Cl)cc(C(F)(F)F)cc3Cl)c3ccccc32)cc1 ZINC000100322668 569757396 /nfs/dbraw/zinc/75/73/96/569757396.db2.gz SYPDZLHGZYTXLR-ZTKZIYFRSA-N 0 0 478.301 6.684 50 30 JKEARN O=C1C(=NNc2ccc(Br)cc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 ZINC000100327150 569757440 /nfs/dbraw/zinc/75/74/40/569757440.db2.gz CWZHWDKYSPEGGD-VFCFBJKWSA-N 0 0 474.280 5.831 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000100342936 569757673 /nfs/dbraw/zinc/75/76/73/569757673.db2.gz WQLDWKGORWLHOI-MOBKVPTQSA-N 0 0 483.442 5.349 50 30 JKEARN COc1ccc(-n2c(-c3ccccc3)cc3c2CCC(/C=N/C(C)C)=C3Sc2ccc(C)cc2)cc1 ZINC000100346432 569757800 /nfs/dbraw/zinc/75/78/00/569757800.db2.gz SADCPOFLIKPGHL-QNKGDIEWSA-N 0 0 492.688 8.390 50 30 JKEARN COc1cc(/C=N/c2ccc3oc(-c4ccc(C)cc4)nc3c2)ccc1OCc1ccccc1F ZINC000100384145 569758428 /nfs/dbraw/zinc/75/84/28/569758428.db2.gz YBOKOJPHLUSUQJ-KBVAKVRCSA-N 0 0 466.512 7.281 50 30 JKEARN CCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000100394029 569758669 /nfs/dbraw/zinc/75/86/69/569758669.db2.gz OFVYOYCQUSVZGT-UHFFFAOYSA-N 0 0 451.523 5.865 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1ccc(Cl)cc1Cl ZINC000100393205 569758708 /nfs/dbraw/zinc/75/87/08/569758708.db2.gz IBURXJKXFPXPIE-ARENAHDKSA-N 0 0 484.408 6.293 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S/C1=N\c1cccc2ccccc21 ZINC000100394357 569758739 /nfs/dbraw/zinc/75/87/39/569758739.db2.gz VACJDBAQCNQUHU-QTEAAIINSA-N 0 0 484.408 6.293 50 30 JKEARN CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000036257854 569758934 /nfs/dbraw/zinc/75/89/34/569758934.db2.gz LSNRWDMXEMRMMQ-LDADJPATSA-N 0 0 462.493 5.315 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2cccc(OCC)c2O)C1=O ZINC000036258526 569759037 /nfs/dbraw/zinc/75/90/37/569759037.db2.gz DKIPIVWPUGJNRO-SFQUDFHCSA-N 0 0 479.476 5.353 50 30 JKEARN Clc1ncc(COc2ccc3ccccc3c2/C=N\c2ccc(Br)cc2)s1 ZINC000100404608 569759244 /nfs/dbraw/zinc/75/92/44/569759244.db2.gz HPLTZCISPCEZGI-MSXFZWOLSA-N 0 0 457.780 7.042 50 30 JKEARN N#Cc1c(C=CNc2ccc(Cl)cc2)snc1SCc1c(Cl)cccc1Cl ZINC000100401500 569759268 /nfs/dbraw/zinc/75/92/68/569759268.db2.gz FSIOYUCVKZHEOX-CMDGGOBGSA-N 0 0 452.819 7.350 50 30 JKEARN N#Cc1c(C=CNc2ccc(Cl)cc2)snc1Sc1ncc(C(F)(F)F)cc1Cl ZINC000100408568 569759332 /nfs/dbraw/zinc/75/93/32/569759332.db2.gz NWFVPILOEQKSHT-AATRIKPKSA-N 0 0 473.332 6.969 50 30 JKEARN CC1(C)CC(=O)C(C(=S)Nc2ccc(C(F)(F)F)cc2)=C(NCc2ccc3c(c2)OCO3)C1 ZINC000100431576 569760895 /nfs/dbraw/zinc/76/08/95/569760895.db2.gz QIBLZBMFHTUSAU-UHFFFAOYSA-N 0 0 476.520 5.606 50 30 JKEARN O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C(=N\c2ccccc2)N1C1CCCCC1 ZINC000100437035 569761066 /nfs/dbraw/zinc/76/10/66/569761066.db2.gz HZCNYLAPRYVUHA-WITODYBWSA-N 0 0 491.660 7.626 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COCCCCO)OC ZINC000100438480 569761235 /nfs/dbraw/zinc/76/12/35/569761235.db2.gz FAOCJNWWPKMKJS-AREMUKBSSA-N 0 0 473.739 6.778 50 30 JKEARN O=C1/C(=C\c2c(O)ccc3ccccc32)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 ZINC000100455949 569761509 /nfs/dbraw/zinc/76/15/09/569761509.db2.gz FNBGJMIISSYRNC-JEJOEQLISA-N 0 0 450.563 6.218 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(NC(C)=O)cc1)C(Cl)(Cl)Cl ZINC000100499151 569762565 /nfs/dbraw/zinc/76/25/65/569762565.db2.gz CCQVWSNSCCPXFX-SFHVURJKSA-N 0 0 495.904 5.495 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000100497846 569762484 /nfs/dbraw/zinc/76/24/84/569762484.db2.gz NIWXEXYCKIWEJV-IBGZPJMESA-N 0 0 474.885 6.299 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc21)C(Cl)(Cl)Cl ZINC000100499134 569762602 /nfs/dbraw/zinc/76/26/02/569762602.db2.gz QMSHAQHPFNIOOZ-HXUWFJFHSA-N 0 0 488.912 6.689 50 30 JKEARN Cc1ccc(-c2nc3cc(/N=C/c4ccc(OC(=O)c5ccccc5Cl)cc4)ccc3o2)cc1 ZINC000100501541 569762741 /nfs/dbraw/zinc/76/27/41/569762741.db2.gz HQEFLPNOXUYVCT-OCSSWDANSA-N 0 0 466.924 7.426 50 30 JKEARN C=CCC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316365 569762772 /nfs/dbraw/zinc/76/27/72/569762772.db2.gz VAOODNKBDKUWID-QHCPKHFHSA-N 0 0 479.621 5.011 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(OC)cc4)nc3c2)c1O ZINC000100503100 569762914 /nfs/dbraw/zinc/76/29/14/569762914.db2.gz VCWXHDMQUXBKSQ-DHRITJCHSA-N 0 0 467.319 6.121 50 30 JKEARN CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCC)c([N+](=O)[O-])c2[N+](=O)[O-])cc1 ZINC000100505067 569763099 /nfs/dbraw/zinc/76/30/99/569763099.db2.gz SRZJRHZZHRTZLK-UHFFFAOYSA-N 0 0 474.510 6.250 50 30 JKEARN OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000100526978 569763790 /nfs/dbraw/zinc/76/37/90/569763790.db2.gz PLXJZTAXKGDVFR-UHFFFAOYSA-N 0 0 484.252 6.077 50 30 JKEARN COc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000100539557 569764065 /nfs/dbraw/zinc/76/40/65/569764065.db2.gz LJWJCOMCUOPWML-BLEOTABNSA-N 0 0 497.532 6.672 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(F)cc2)cc1 ZINC000100550556 569764269 /nfs/dbraw/zinc/76/42/69/569764269.db2.gz NGCTUNAKVUSSOH-FNZWTVRRSA-N 0 0 463.549 5.395 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2OC(C)C)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100557211 569764514 /nfs/dbraw/zinc/76/45/14/569764514.db2.gz LOVAATYBLGJDJA-JVAFGIKQSA-N 0 0 491.584 5.151 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000100557376 569764604 /nfs/dbraw/zinc/76/46/04/569764604.db2.gz POKVBZOMKTUNLC-KDYSTLNUSA-N 0 0 475.585 5.265 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1Cl ZINC000100558808 569764608 /nfs/dbraw/zinc/76/46/08/569764608.db2.gz OWXHAFTYVZGHGM-AVRWGWEMSA-N 0 0 465.977 5.663 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000100557377 569764613 /nfs/dbraw/zinc/76/46/13/569764613.db2.gz POKVBZOMKTUNLC-ZBLYBZFDSA-N 0 0 475.585 5.265 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000100557375 569764615 /nfs/dbraw/zinc/76/46/15/569764615.db2.gz POKVBZOMKTUNLC-IDISGSTGSA-N 0 0 475.585 5.265 50 30 JKEARN CCN1c2ccccc2S/C1=C/C=C1\S/C(=N\c2ccc3ncccc3c2)N(CC)C1=O ZINC000100562687 569764743 /nfs/dbraw/zinc/76/47/43/569764743.db2.gz PBFMIPZZOMUKRB-CBALIXMGSA-N 0 0 458.612 6.175 50 30 biogenic JKEARN CCCCCCCCCCCCCc1ccc(-c2ccc(SCCCCCCCC)cc2)nc1 ZINC000100566248 569764850 /nfs/dbraw/zinc/76/48/50/569764850.db2.gz CZBXJSKZVYAILU-UHFFFAOYSA-N 0 0 481.834 11.055 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036342102 569765436 /nfs/dbraw/zinc/76/54/36/569765436.db2.gz SOBKULMCNSWPRB-RSXGOPAZSA-N 0 0 479.596 5.420 50 30 JKEARN CCOc1ccc(NC(=NCCc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000100608327 569765571 /nfs/dbraw/zinc/76/55/71/569765571.db2.gz NDNMBGHTWRBOEX-XMMPIXPASA-N 0 0 491.588 5.110 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000100685153 569766789 /nfs/dbraw/zinc/76/67/89/569766789.db2.gz ZHOSKUYHYDCFTR-UHFFFAOYSA-N 0 0 464.720 6.407 50 30 JKEARN CCCCCCCCOc1ccc(CNn2c(=O)c3ccccc3nc2-c2ccc(OC)cc2)cc1 ZINC000100647480 569766011 /nfs/dbraw/zinc/76/60/11/569766011.db2.gz YPCPZRYZDMVWFK-UHFFFAOYSA-N 0 0 485.628 6.555 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=N)S1 ZINC000100656380 569766159 /nfs/dbraw/zinc/76/61/59/569766159.db2.gz VFDIKNKOKSVVTA-FIAPBCBLSA-N 0 0 465.535 5.834 50 30 JKEARN CCC/C(Cl)=N\O[C@](NC(=O)Nc1ccc(C(F)(F)F)cc1)(C(=O)OCC)C(F)(F)F ZINC000100675446 569766585 /nfs/dbraw/zinc/76/65/85/569766585.db2.gz HVWNJVIGBZWVJD-QLNWWMQYSA-N 0 0 477.789 5.018 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100696246 569767081 /nfs/dbraw/zinc/76/70/81/569767081.db2.gz CXMXFZPHPMZXRN-HKUYNNGSSA-N 0 0 491.953 5.277 50 30 JKEARN COC(=O)CCCCCC(NN=c1[nH]c2ccccc2c2ccccc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100705643 569767173 /nfs/dbraw/zinc/76/71/73/569767173.db2.gz FLMBHMRKJHULIG-UHFFFAOYSA-N 0 0 487.600 5.640 50 30 JKEARN CCCCCCCCOc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000100702533 569767206 /nfs/dbraw/zinc/76/72/06/569767206.db2.gz GARYKMDEYCIHEB-UHFFFAOYSA-N 0 0 460.618 6.615 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000100702089 569767236 /nfs/dbraw/zinc/76/72/36/569767236.db2.gz PGTKLIMUKXMJKW-KRWDZBQOSA-N 0 0 497.876 5.834 50 30 JKEARN c1ccc(/N=C2/C=CC3=N[C@@]4(c5ccccc5)C[C@@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000100707914 569767342 /nfs/dbraw/zinc/76/73/42/569767342.db2.gz SXLNDPHCVCMBHL-ZICQEUGDSA-N 0 0 489.622 8.051 50 30 JKEARN O=C(Nc1ccccc1)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100719405 569767639 /nfs/dbraw/zinc/76/76/39/569767639.db2.gz IUBGAGRBBUHFEK-UHFFFAOYSA-N 0 0 483.224 6.364 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000100734503 569768117 /nfs/dbraw/zinc/76/81/17/569768117.db2.gz FKJYMKUCDUHAMV-HNNXBMFYSA-N 0 0 459.270 5.799 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346276 569769462 /nfs/dbraw/zinc/76/94/62/569769462.db2.gz OBCIIKMGPPKNMO-DEOSSOPVSA-N 0 0 475.564 6.034 50 30 JKEARN CN(C)c1ccc(/C=N\c2ccccc2CC(c2c[nH]c3ccccc32)c2c[nH]c3ccccc32)cc1 ZINC000100811569 569770586 /nfs/dbraw/zinc/77/05/86/569770586.db2.gz NOFXJEYLZAMQRF-GXBUFBABSA-N 0 0 482.631 7.840 50 30 JKEARN CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(NN)c(C(F)(F)F)c1 ZINC000100815844 569770722 /nfs/dbraw/zinc/77/07/22/569770722.db2.gz XXLQBZYQIPMXBY-UHFFFAOYSA-N 0 0 464.638 7.246 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 ZINC000036352186 569771321 /nfs/dbraw/zinc/77/13/21/569771321.db2.gz BVWZBFILBHXZRP-AHWVRZQESA-N 0 0 465.380 7.109 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc21 ZINC000100821795 569771502 /nfs/dbraw/zinc/77/15/02/569771502.db2.gz ITCLCEFLXBTTPI-UHFFFAOYSA-N 0 0 457.592 6.286 50 30 JKEARN COc1ccc(S(=O)(=O)N=C2C=C(Nc3cc(Cl)ccc3C)C(=O)c3ccccc32)cc1 ZINC000100822322 569771569 /nfs/dbraw/zinc/77/15/69/569771569.db2.gz BBCFZPCTFOPFHK-QYQHSDTDSA-N 0 0 466.946 5.027 50 30 JKEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2C1=O ZINC000100822438 569771582 /nfs/dbraw/zinc/77/15/82/569771582.db2.gz PPAMCQGQLWAKKJ-FAJYDZGRSA-N 0 0 474.582 5.363 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)cc1 ZINC000100834458 569771923 /nfs/dbraw/zinc/77/19/23/569771923.db2.gz LMGQCCOBAPZSKH-XLNRJJMWSA-N 0 0 484.643 5.678 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000100842608 569772174 /nfs/dbraw/zinc/77/21/74/569772174.db2.gz WZEVVBZLMYQPSB-NKFKGCMQSA-N 0 0 482.671 6.281 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2c(NCCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000100854842 569772432 /nfs/dbraw/zinc/77/24/32/569772432.db2.gz FWANNCCCCLXJEP-XDJHFCHBSA-N 0 0 472.680 5.387 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(NCCCCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000100854943 569772485 /nfs/dbraw/zinc/77/24/85/569772485.db2.gz ZYSJUWBIDJPCML-CAPFRKAQSA-N 0 0 486.707 5.777 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1 ZINC000100856318 569772490 /nfs/dbraw/zinc/77/24/90/569772490.db2.gz AWICYAGKHYFHMN-PYCFMQQDSA-N 0 0 468.644 5.972 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000100856169 569772499 /nfs/dbraw/zinc/77/24/99/569772499.db2.gz HJRFDMLDMZDUCG-JWGURIENSA-N 0 0 493.616 7.851 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000100856371 569772513 /nfs/dbraw/zinc/77/25/13/569772513.db2.gz PKEHIVSAFAXSMI-JCMHNJIXSA-N 0 0 494.509 8.139 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000100856176 569772534 /nfs/dbraw/zinc/77/25/34/569772534.db2.gz NDEMBFWQTRQHSV-CLCOLTQESA-N 0 0 469.672 7.230 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc1 ZINC000100856795 569772564 /nfs/dbraw/zinc/77/25/64/569772564.db2.gz NPAWJZVFMDWZTP-NKFKGCMQSA-N 0 0 455.645 6.840 50 30 JKEARN CCCCCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(C)cc3)C2=O)SC1=S ZINC000100870811 569772926 /nfs/dbraw/zinc/77/29/26/569772926.db2.gz VQDMPKYSDINCKT-FCQUAONHSA-N 0 0 464.656 6.084 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S ZINC000100871486 569772932 /nfs/dbraw/zinc/77/29/32/569772932.db2.gz LIQXXQLMGBFQEH-NKFKGCMQSA-N 0 0 461.656 6.711 50 30 JKEARN COc1ccc(/N=C2\S[C@@](c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccc(OC)cc2)cc1 ZINC000100871239 569772991 /nfs/dbraw/zinc/77/29/91/569772991.db2.gz GRCPROVMONFGAK-LNDWBYFASA-N 0 0 487.503 6.070 50 30 JKEARN C=CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1sc2ccccc2c1Cl ZINC000100874323 569773411 /nfs/dbraw/zinc/77/34/11/569773411.db2.gz CVUQRRFRXLDLSH-QOCHGBHMSA-N 0 0 463.809 6.261 50 30 JKEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000100874091 569773426 /nfs/dbraw/zinc/77/34/26/569773426.db2.gz WWCFZRXPHRDPLA-DQSJHHFOSA-N 0 0 470.550 5.038 50 30 JKEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1cccc(OCCCCC)c1 ZINC000100874149 569773453 /nfs/dbraw/zinc/77/34/53/569773453.db2.gz KOBYNILYIUPKKM-QPLCGJKRSA-N 0 0 452.576 5.376 50 30 JKEARN O=C1[C@H](Cc2ccc(Cl)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1Cc1ccco1 ZINC000100878551 569773972 /nfs/dbraw/zinc/77/39/72/569773972.db2.gz GINICFLKRVNSMD-PQSQLZRBSA-N 0 0 458.370 5.663 50 30 JKEARN O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1Cc1ccccc1 ZINC000100878529 569774014 /nfs/dbraw/zinc/77/40/14/569774014.db2.gz NFXGZQFMNOOZTH-NWCCKKEMSA-N 0 0 451.954 5.556 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@H]2c1ccc(O)cc1 ZINC000100888112 569774364 /nfs/dbraw/zinc/77/43/64/569774364.db2.gz VSZHZNCVBMKCOC-FQEVSTJZSA-N 0 0 477.561 5.108 50 30 JKEARN CCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OC ZINC000100894374 569774596 /nfs/dbraw/zinc/77/45/96/569774596.db2.gz OFVCZHAJTOMNIH-JWGURIENSA-N 0 0 484.021 5.377 50 30 JKEARN CCCCCCCCn1c(=N)c2cc(OC)c(OC)cc2nc1SCc1cc(C)ccc1C ZINC000100912918 569775537 /nfs/dbraw/zinc/77/55/37/569775537.db2.gz BPZSVGRVJXMULA-UHFFFAOYSA-N 0 0 467.679 6.803 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2Cl)cc1 ZINC000036517218 569776340 /nfs/dbraw/zinc/77/63/40/569776340.db2.gz BCFKICNQPKNEIR-AREMUKBSSA-N 0 0 490.043 7.733 50 30 JKEARN CC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 ZINC000100933813 569776489 /nfs/dbraw/zinc/77/64/89/569776489.db2.gz XTPDXCIYVHHMOJ-RNDJKCMBSA-N 0 0 477.977 5.109 50 30 JKEARN S=C1N=NCN1N=Cc1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1 ZINC000036611389 569777500 /nfs/dbraw/zinc/77/75/00/569777500.db2.gz CCBHMPJQDAQCLX-WSVFEZOKSA-N 0 0 472.568 5.888 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000100958151 569777891 /nfs/dbraw/zinc/77/78/91/569777891.db2.gz WARGEKXGCNEWHN-JUHRUHRZSA-N 0 0 498.718 5.348 50 30 JKEARN COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4sc5c(c4C#N)CCCCC5)c32)cc1 ZINC000036619135 569778575 /nfs/dbraw/zinc/77/85/75/569778575.db2.gz WVKCYYZLRAXGGS-UHFFFAOYSA-N 0 0 484.581 6.230 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000100998794 569778809 /nfs/dbraw/zinc/77/88/09/569778809.db2.gz WCEYXKCCBLUNFI-RGEXLXHISA-N 0 0 472.680 5.242 50 30 JKEARN CCCCCCCCCCCCCCCCN(c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000101016644 569779427 /nfs/dbraw/zinc/77/94/27/569779427.db2.gz JXSSLORMAQAXMK-UHFFFAOYSA-N 0 0 472.739 7.945 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1 ZINC000101016239 569779412 /nfs/dbraw/zinc/77/94/12/569779412.db2.gz QEUDJICINMEGAL-UHFFFAOYSA-N 0 0 492.575 10.466 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1NC(=O)CC(C)=O ZINC000101016213 569779440 /nfs/dbraw/zinc/77/94/40/569779440.db2.gz DYRPKXRIUQASAF-UHFFFAOYSA-N 0 0 475.670 7.251 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1 ZINC000101016095 569779471 /nfs/dbraw/zinc/77/94/71/569779471.db2.gz NOJDEBZNDMSVGA-FXBPSFAMSA-N 0 0 469.632 5.367 50 30 JKEARN CCCCCCCCCCCCCCCCCCOC(=O)CSc1nc2ccccc2s1 ZINC000101015326 569779475 /nfs/dbraw/zinc/77/94/75/569779475.db2.gz GCNFSSWGPGVIPE-UHFFFAOYSA-N 0 0 477.780 9.193 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000101019846 569779696 /nfs/dbraw/zinc/77/96/96/569779696.db2.gz QLMMQQSNXJQTTE-UHFFFAOYSA-N 0 0 481.677 9.831 50 30 JKEARN CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2)no1 ZINC000101062507 569780749 /nfs/dbraw/zinc/78/07/49/569780749.db2.gz OUDWLWITJKJVSY-YDJIHCHBSA-N 0 0 481.346 5.361 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000101062621 569780805 /nfs/dbraw/zinc/78/08/05/569780805.db2.gz IXKFTJRJKUVGLB-WOOAAIBNSA-N 0 0 497.414 5.829 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2sccc2c1=O ZINC000036828323 569780834 /nfs/dbraw/zinc/78/08/34/569780834.db2.gz DREKZMBSOIBMMT-UHFFFAOYSA-N 0 0 457.602 5.077 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101069923 569781020 /nfs/dbraw/zinc/78/10/20/569781020.db2.gz FNVIYDZWTACQAL-NHFXJNLRSA-N 0 0 452.279 5.215 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069848 569781045 /nfs/dbraw/zinc/78/10/45/569781045.db2.gz VBTYQOUQDMLCHT-JBCNATCCSA-N 0 0 493.313 5.292 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101069770 569781054 /nfs/dbraw/zinc/78/10/54/569781054.db2.gz WOBZHKXUURSTQJ-ZHHPLPSFSA-N 0 0 476.370 5.422 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069791 569781099 /nfs/dbraw/zinc/78/10/99/569781099.db2.gz ZKQKOQMEVGNRFD-AYWGPLOBSA-N 0 0 491.385 5.450 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000101071464 569781267 /nfs/dbraw/zinc/78/12/67/569781267.db2.gz XHAZKHVAWNGMKP-QFIPXVFZSA-N 0 0 462.391 6.144 50 30 JKEARN Cc1cccc(N=C2C=C(NS(=O)(=O)c3ccc(Br)cc3)c3ccccc3C2=O)c1 ZINC000101081070 569781791 /nfs/dbraw/zinc/78/17/91/569781791.db2.gz RWIIYDYETHPRRY-QLYXXIJNSA-N 0 0 481.371 5.128 50 30 JKEARN CCOc1ccc2ccc(OCC)c(/C=C3\S/C(=N/c4ccc(OC)cc4)N(CC)C3=O)c2c1 ZINC000101081473 569781846 /nfs/dbraw/zinc/78/18/46/569781846.db2.gz GBVZXXBCPRZSLS-RIOWCJPESA-N 0 0 476.598 6.270 50 30 JKEARN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000101128170 569783823 /nfs/dbraw/zinc/78/38/23/569783823.db2.gz JOWLWJGOBCBCAR-AGHKFTSRSA-N 0 0 460.515 5.068 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc5ccccc5c4)c3C)C2=N)S1 ZINC000101147342 569784635 /nfs/dbraw/zinc/78/46/35/569784635.db2.gz BYAQZLVVNKPBEM-FMSSAWJPSA-N 0 0 497.668 7.227 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000101152692 569784785 /nfs/dbraw/zinc/78/47/85/569784785.db2.gz AZNHASPCMAXIGO-YRBSCUOSSA-N 0 0 476.101 8.106 50 30 JKEARN CCCCCCCCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101172009 569785976 /nfs/dbraw/zinc/78/59/76/569785976.db2.gz FQKLGAGBYXJLIV-UHFFFAOYSA-N 0 0 485.632 5.036 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000101210244 569787165 /nfs/dbraw/zinc/78/71/65/569787165.db2.gz HQBHVTGNJNEYKV-CLCOLTQESA-N 0 0 453.604 7.066 50 30 JKEARN C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(Br)cc1 ZINC000101226027 569787554 /nfs/dbraw/zinc/78/75/54/569787554.db2.gz XUYMQWJTGBEOEZ-PNFLQUQDSA-N 0 0 458.406 5.609 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 ZINC000101285360 569789139 /nfs/dbraw/zinc/78/91/39/569789139.db2.gz ABHWOYPZCUONPY-DEOSSOPVSA-N 0 0 496.449 6.991 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000101285150 569789146 /nfs/dbraw/zinc/78/91/46/569789146.db2.gz LQTYGTJOCKJGEE-XMMPIXPASA-N 0 0 493.604 5.865 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC ZINC000101285143 569789205 /nfs/dbraw/zinc/78/92/05/569789205.db2.gz MUAWBXWIIDRLQY-RUZDIDTESA-N 0 0 463.578 5.856 50 30 JKEARN COC(=O)[C@H](c1ccccc1F)[C@H]1C=C[C@@H](NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000037426826 569789292 /nfs/dbraw/zinc/78/92/92/569789292.db2.gz FODNEONSOZUCPZ-MOFZMDFASA-N 0 0 489.387 5.495 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000101287264 569789301 /nfs/dbraw/zinc/78/93/01/569789301.db2.gz DZNLHDDNFSXSSJ-CZNAVJSXSA-N 0 0 485.584 5.083 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287211 569789325 /nfs/dbraw/zinc/78/93/25/569789325.db2.gz APBGUNIWWVINKH-CJJGVWJISA-N 0 0 499.611 5.257 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000101294160 569789815 /nfs/dbraw/zinc/78/98/15/569789815.db2.gz PLMYKNHIFPIPSS-LODGOHBISA-N 0 0 495.575 5.239 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000101294174 569790122 /nfs/dbraw/zinc/79/01/22/569790122.db2.gz SCHHLPYPDPCFTR-JLPDLQRYSA-N 0 0 481.548 5.197 50 30 JKEARN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000101314076 569792534 /nfs/dbraw/zinc/79/25/34/569792534.db2.gz GFVPDXRRTFQCOZ-HOGKFDNTSA-N 0 0 488.590 5.857 50 30 JKEARN C=CCS[C@]1(Br)NC(c2ccc(OC)cc2)=C[C@@H](c2ccccc2Cl)N1 ZINC000101320917 569793436 /nfs/dbraw/zinc/79/34/36/569793436.db2.gz CPTFBXUFESZYKD-VQTJNVASSA-N 0 0 451.817 5.549 50 30 JKEARN C=CCS[C@@]1(Br)NC(c2ccc(OC)cc2)=C[C@H](c2ccccc2Cl)N1 ZINC000101320918 569793440 /nfs/dbraw/zinc/79/34/40/569793440.db2.gz CPTFBXUFESZYKD-UXHICEINSA-N 0 0 451.817 5.549 50 30 JKEARN CCCCCCCCn1c(=N)c(C(=O)Nc2ccccc2Cl)cc2c1nc1ccccn1c2=O ZINC000101346967 569794000 /nfs/dbraw/zinc/79/40/00/569794000.db2.gz FSJRIZPUZQEXSU-UHFFFAOYSA-N 0 0 477.996 5.395 50 30 JKEARN CCCCCCCCn1c(=N)c(C(=O)Nc2ccccc2C)cc2c1nc1ccccn1c2=O ZINC000101346969 569794034 /nfs/dbraw/zinc/79/40/34/569794034.db2.gz PLRDISWOTYKBBA-UHFFFAOYSA-N 0 0 457.578 5.050 50 30 JKEARN CCCCCCCCOC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](O)c1ccccc1 ZINC000101362849 569794353 /nfs/dbraw/zinc/79/43/53/569794353.db2.gz YMVWORYGRSZHAY-UIOOFZCWSA-N 0 0 483.630 5.124 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)Nc3ccc(F)cc3)N2[C@H]1c1ccccc1F ZINC000101384930 569795463 /nfs/dbraw/zinc/79/54/63/569795463.db2.gz CSUWOGARBDQUDQ-QHCPKHFHSA-N 0 0 481.524 5.298 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1ccccc1Cl ZINC000101389809 569795814 /nfs/dbraw/zinc/79/58/14/569795814.db2.gz UXLAMWJHNVWOFM-DEOSSOPVSA-N 0 0 494.016 5.351 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)C)N2[C@H]1c1ccc(C(C)C)cc1 ZINC000101392054 569796068 /nfs/dbraw/zinc/79/60/68/569796068.db2.gz BVLPRZWZUNTSTK-QHCPKHFHSA-N 0 0 453.608 5.029 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@@H]1c1ccc(C(C)C)cc1 ZINC000101392052 569796071 /nfs/dbraw/zinc/79/60/71/569796071.db2.gz XRUBNCPJHMUHQA-XMMPIXPASA-N 0 0 465.619 5.030 50 30 JKEARN Oc1ccc(/C=N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1O ZINC000101392740 569796173 /nfs/dbraw/zinc/79/61/73/569796173.db2.gz SVNUTBGILYPTNP-SPKSAGFJSA-N 0 0 466.360 5.314 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)CC(C)C)CC3)o1 ZINC000037606727 569799001 /nfs/dbraw/zinc/79/90/01/569799001.db2.gz BQDVZENNGBXDPE-LJAQVGFWSA-N 0 0 486.612 5.603 50 30 JKEARN CCCCCCCc1ccc(C(=O)Oc2ccc(OCCCC)c([N+](=O)[O-])c2[N+](=O)[O-])cc1 ZINC000101488487 569799528 /nfs/dbraw/zinc/79/95/28/569799528.db2.gz VFHFOVZLDVDWRC-UHFFFAOYSA-N 0 0 458.511 6.414 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000038201917 569800788 /nfs/dbraw/zinc/80/07/88/569800788.db2.gz WLFSRGBJHRDROR-XPPYDUCYSA-N 0 0 473.617 7.170 50 30 JKEARN COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc1)C2 ZINC000038204833 569800990 /nfs/dbraw/zinc/80/09/90/569800990.db2.gz JMKXFOXTSUJAKG-CHHVJCJISA-N 0 0 475.850 6.386 50 30 JKEARN CCOc1ccc(Br)cc1/C=N/c1sccc1C(=O)Nc1ccc(Cl)cc1 ZINC000101518570 569801254 /nfs/dbraw/zinc/80/12/54/569801254.db2.gz CTMQDRGJAHABDE-FSJBWODESA-N 0 0 463.784 6.566 50 30 JKEARN COCCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(OC)cc1 ZINC000101633179 569802140 /nfs/dbraw/zinc/80/21/40/569802140.db2.gz PEAXAMUCQHTBCX-IFSURCIMSA-N 0 0 497.620 5.949 50 30 JKEARN CCCCCOc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000101728952 569803488 /nfs/dbraw/zinc/80/34/88/569803488.db2.gz XGEQVHNQDIDJAT-DEOSSOPVSA-N 0 0 454.607 6.115 50 30 JKEARN O=C(Cn1cc(/C=C2/S/C(=N/C3CCCC3)N(C3CCCC3)C2=O)c2ccccc21)N1CCCC1 ZINC000101735269 569803457 /nfs/dbraw/zinc/80/34/57/569803457.db2.gz PMXUWSXABTWVMY-FIDUNROLSA-N 0 0 490.673 5.421 50 30 JKEARN CCCCCCCCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c32)cc1 ZINC000101727552 569803480 /nfs/dbraw/zinc/80/34/80/569803480.db2.gz IEHBHNPOMYNZAJ-HXUWFJFHSA-N 0 0 473.581 5.060 50 30 JKEARN O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1(/C=N\Cc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000039371159 569809512 /nfs/dbraw/zinc/80/95/12/569809512.db2.gz QFPRWPITGMNGQQ-LQCLJBKSSA-N 0 0 468.556 5.508 50 30 JKEARN Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(N(C)C)cc3)C3=C2CC(C)(C)CC3=O)cc1 ZINC000039388778 569809624 /nfs/dbraw/zinc/80/96/24/569809624.db2.gz JRJFIMROLNRZBH-UHFFFAOYSA-N 0 0 482.668 6.951 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3)N(c3ccc(O)cc3)C1=O)S2 ZINC000102151500 569810232 /nfs/dbraw/zinc/81/02/32/569810232.db2.gz SYOGWJHZXLGYFT-QDJRPKQISA-N 0 0 461.568 5.580 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(F)cc3)N(C3CCCCC3)C1=O)S2 ZINC000102153006 569810281 /nfs/dbraw/zinc/81/02/81/569810281.db2.gz ODUQPVBHSLBCTA-NPGCFZLRSA-N 0 0 469.607 6.141 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccc(O)cc3)C1=O)S2 ZINC000102153493 569810291 /nfs/dbraw/zinc/81/02/91/569810291.db2.gz OOFPZBRLUFAREJ-SLJQUXCSSA-N 0 0 475.595 5.448 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102168999 569810393 /nfs/dbraw/zinc/81/03/93/569810393.db2.gz YHQSIAAWSIIYIA-NPJIAGGLSA-N 0 0 490.987 5.700 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000102168994 569810432 /nfs/dbraw/zinc/81/04/32/569810432.db2.gz YHQSIAAWSIIYIA-IUKMQXEJSA-N 0 0 490.987 5.700 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102169822 569810512 /nfs/dbraw/zinc/81/05/12/569810512.db2.gz FWGCWSZANYONMJ-IUKMQXEJSA-N 0 0 456.542 5.047 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102175273 569810691 /nfs/dbraw/zinc/81/06/91/569810691.db2.gz JHKBISPLJGMPLJ-CZNAVJSXSA-N 0 0 470.569 5.355 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)Cc3ccccc3)N2[C@H]1c1ccccc1 ZINC000102258264 569811521 /nfs/dbraw/zinc/81/15/21/569811521.db2.gz GEIAOACOQRYLCG-VWLOTQADSA-N 0 0 473.598 5.039 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102587842 569814435 /nfs/dbraw/zinc/81/44/35/569814435.db2.gz DGASSVXFEIXGLT-ZHHPLPSFSA-N 0 0 463.917 5.374 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2ccccc2F)C1=C(O)C=Cc1ccccc1 ZINC000102623616 569814678 /nfs/dbraw/zinc/81/46/78/569814678.db2.gz SWETWLIZSGTZEL-NYEASIKNSA-N 0 0 467.418 6.027 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(=O)C2[C@H]1c1ccc(C#N)cc1 ZINC000102680112 569815609 /nfs/dbraw/zinc/81/56/09/569815609.db2.gz YGZRZBSAELFSMW-RBTNQOKQSA-N 0 0 451.501 6.267 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(=O)C2[C@@H]1c1ccc(C#N)cc1 ZINC000102680109 569815664 /nfs/dbraw/zinc/81/56/64/569815664.db2.gz YGZRZBSAELFSMW-PIKZIKFNSA-N 0 0 451.501 6.267 50 30 JKEARN N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)Cn2c3ccccc3nc2C(F)(F)F)cc1 ZINC000040146410 569818020 /nfs/dbraw/zinc/81/80/20/569818020.db2.gz ZCQMPQRQJMHFOI-UHFFFAOYSA-N 0 0 466.438 5.295 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)cc1C ZINC000102733345 569818424 /nfs/dbraw/zinc/81/84/24/569818424.db2.gz UNWBDBVTULTHIQ-JBCNATCCSA-N 0 0 460.511 5.141 50 30 JKEARN COc1ccc(C2=C(/C=N\Cc3ccccc3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000102784208 569823955 /nfs/dbraw/zinc/82/39/55/569823955.db2.gz MRSBMLLXPDRXKN-ISPANKDXSA-N 0 0 475.588 7.219 50 30 JKEARN Cc1ccc([C@@H]2C=C(c3ccccc3)OC(c3ccccc3)=C2/C=N\CCc2c[nH]c3ccccc23)cc1 ZINC000102784228 569823968 /nfs/dbraw/zinc/82/39/68/569823968.db2.gz JZSNQUQMOQBEIJ-OPXFKDMWSA-N 0 0 494.638 8.356 50 30 JKEARN O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1c1ccccc1 ZINC000102827006 569824172 /nfs/dbraw/zinc/82/41/72/569824172.db2.gz RPMUTOICZYRABY-YPLVZBJRSA-N 0 0 452.366 6.504 50 30 JKEARN O=C1/C(=C\c2ccc(Br)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1c1ccccc1 ZINC000102827008 569824173 /nfs/dbraw/zinc/82/41/73/569824173.db2.gz SKPUXMZRYFTDNK-YPLVZBJRSA-N 0 0 496.817 6.614 50 30 JKEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(Oc3ccccc3)c2)n1 ZINC000102856783 569824560 /nfs/dbraw/zinc/82/45/60/569824560.db2.gz ZTVUDJRBZSSKLH-NXLSWJSLSA-N 0 0 468.534 5.870 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102860466 569824768 /nfs/dbraw/zinc/82/47/68/569824768.db2.gz ASRCRCSQFIRTGO-HOGKFDNTSA-N 0 0 488.634 6.590 50 30 JKEARN Cc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102863085 569825132 /nfs/dbraw/zinc/82/51/32/569825132.db2.gz IMLXLLDUTGNMKX-MRJHHRETSA-N 0 0 478.932 6.024 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000102864939 569825572 /nfs/dbraw/zinc/82/55/72/569825572.db2.gz ZBBYFGPIURDSAY-AYWGPLOBSA-N 0 0 486.549 5.330 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102864872 569825666 /nfs/dbraw/zinc/82/56/66/569825666.db2.gz ADIAPZQSQREUGL-IUKMQXEJSA-N 0 0 498.604 6.445 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000102874823 569826290 /nfs/dbraw/zinc/82/62/90/569826290.db2.gz GDCAIZYMFFCROB-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000102876040 569826390 /nfs/dbraw/zinc/82/63/90/569826390.db2.gz BZEVNNFCKFMRSS-ROBPHKHBSA-N 0 0 499.563 5.039 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102874819 569826402 /nfs/dbraw/zinc/82/64/02/569826402.db2.gz VGACVGYWAPSHJJ-MRJHHRETSA-N 0 0 492.578 5.310 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102874866 569826474 /nfs/dbraw/zinc/82/64/74/569826474.db2.gz PNWFUJBNBQJTIS-ZLYDLHQSSA-N 0 0 498.579 5.206 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000102928862 569827381 /nfs/dbraw/zinc/82/73/81/569827381.db2.gz XIWSTYFKTWSQQX-WOOAAIBNSA-N 0 0 452.601 5.745 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102928790 569827390 /nfs/dbraw/zinc/82/73/90/569827390.db2.gz JVEONSGGJLWZER-MRJHHRETSA-N 0 0 490.581 5.378 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102929171 569827711 /nfs/dbraw/zinc/82/77/11/569827711.db2.gz XQQKQUCYVJVOKU-PGVNHDJNSA-N 0 0 460.580 5.909 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102929479 569827735 /nfs/dbraw/zinc/82/77/35/569827735.db2.gz IOBHGKJENJVUDB-UVDRRRQGSA-N 0 0 468.578 6.156 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2)cc1 ZINC000102929761 569827766 /nfs/dbraw/zinc/82/77/66/569827766.db2.gz AYTDPVWIHNMCMK-COUQNMRISA-N 0 0 470.550 5.548 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102929619 569827772 /nfs/dbraw/zinc/82/77/72/569827772.db2.gz HSHONLZRKKYGCU-MOBKVPTQSA-N 0 0 474.538 5.648 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(F)c2)cc1 ZINC000102929476 569827875 /nfs/dbraw/zinc/82/78/75/569827875.db2.gz KMOBNJWKWPWJDE-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102931909 569828658 /nfs/dbraw/zinc/82/86/58/569828658.db2.gz XFNUQMOXKWBZJW-YDJIHCHBSA-N 0 0 468.962 5.438 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3cccc(OC)c3)sc2c1 ZINC000102932427 569828715 /nfs/dbraw/zinc/82/87/15/569828715.db2.gz YQUIKXYQJMHPDQ-ZHHPLPSFSA-N 0 0 486.549 5.330 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000102932804 569828816 /nfs/dbraw/zinc/82/88/16/569828816.db2.gz DWQVJWWNQXPZSZ-HOGKFDNTSA-N 0 0 456.523 5.240 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102932216 569828868 /nfs/dbraw/zinc/82/88/68/569828868.db2.gz BWBQAFRJLJEDDB-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1 ZINC000102932668 569828877 /nfs/dbraw/zinc/82/88/77/569828877.db2.gz ZFMDVVSLMQVPGL-COUQNMRISA-N 0 0 470.550 5.548 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102932320 569828886 /nfs/dbraw/zinc/82/88/86/569828886.db2.gz CZOOJDOJOVVRIE-IAMBOQNYSA-N 0 0 474.538 5.531 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102933076 569829020 /nfs/dbraw/zinc/82/90/20/569829020.db2.gz MQWGOHHSOUUFPB-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C1CCCCC1 ZINC000102991183 569830679 /nfs/dbraw/zinc/83/06/79/569830679.db2.gz QVYAAOPVCIOVLU-UHFFFAOYSA-N 0 0 482.734 7.107 50 30 JKEARN CCCCCCCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2F)n1 ZINC000102993015 569830784 /nfs/dbraw/zinc/83/07/84/569830784.db2.gz CKOQXLXZBYQWKG-PMACEKPBSA-N 0 0 475.630 5.379 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(Cc3ccccc3)nc3c2cnn3-c2ccccc2)CC1 ZINC000102992385 569830786 /nfs/dbraw/zinc/83/07/86/569830786.db2.gz VQYVCSBPLNDFMZ-UHFFFAOYSA-N 0 0 496.659 5.415 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1 ZINC000102992299 569830825 /nfs/dbraw/zinc/83/08/25/569830825.db2.gz QKHQJRXHWWDPJA-UHFFFAOYSA-N 0 0 457.618 6.101 50 30 JKEARN CCCCCCCC(=O)N[C@@H](C)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000102992973 569830849 /nfs/dbraw/zinc/83/08/49/569830849.db2.gz SEVAYPYMBXEZPX-SFHVURJKSA-N 0 0 499.612 6.145 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(CCCC)nc3sc4c(c32)CCCCC4)CC1 ZINC000102992377 569830860 /nfs/dbraw/zinc/83/08/60/569830860.db2.gz HDJIHIAJQXCDIW-UHFFFAOYSA-N 0 0 470.727 6.312 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C[C@H]1CCCO1 ZINC000102995650 569830937 /nfs/dbraw/zinc/83/09/37/569830937.db2.gz TYKXAMCNPOJXRS-AREMUKBSSA-N 0 0 498.733 6.344 50 30 JKEARN CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000102996067 569830967 /nfs/dbraw/zinc/83/09/67/569830967.db2.gz YCFJUMBMEUBAII-MUUNZHRXSA-N 0 0 499.696 5.256 50 30 JKEARN CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)C[C@@H]1C ZINC000102996175 569831027 /nfs/dbraw/zinc/83/10/27/569831027.db2.gz OMXIYOJTMCHYKP-IADCTJSHSA-N 0 0 495.733 5.506 50 30 JKEARN CCCCCCCCCC(=O)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1 ZINC000102997949 569831102 /nfs/dbraw/zinc/83/11/02/569831102.db2.gz KRDOPCNFIXRLSX-XMMPIXPASA-N 0 0 454.561 7.577 50 30 JKEARN CCCCCCCCCC(=O)N1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1 ZINC000102998018 569831104 /nfs/dbraw/zinc/83/11/04/569831104.db2.gz PSCTZJQRRRMYBU-UHFFFAOYSA-N 0 0 454.634 5.613 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccc(C)cc2)n1 ZINC000102998273 569831109 /nfs/dbraw/zinc/83/11/09/569831109.db2.gz SGLXVYTVNZMLPF-RPWUZVMVSA-N 0 0 499.721 6.328 50 30 JKEARN CCCCCCCCC(=O)Nc1cccc([C@@H]2NC(=O)N(CCCC)C(C)=C2C(=O)OC)c1 ZINC000102996726 569831135 /nfs/dbraw/zinc/83/11/35/569831135.db2.gz LPYWINWBBVLHTA-DEOSSOPVSA-N 0 0 457.615 5.689 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1 ZINC000102998146 569831148 /nfs/dbraw/zinc/83/11/48/569831148.db2.gz TXJJRBDEAPHBRP-QHCPKHFHSA-N 0 0 496.652 6.151 50 30 JKEARN CCCCCCCCCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2)n1 ZINC000102998291 569831153 /nfs/dbraw/zinc/83/11/53/569831153.db2.gz FRFVHFNWXKMUID-XZOQPEGZSA-N 0 0 485.694 6.020 50 30 JKEARN CCCCCCCCCCCC(=O)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)CC(C)C ZINC000102999616 569831231 /nfs/dbraw/zinc/83/12/31/569831231.db2.gz XQKMQAASGUWWNV-UHFFFAOYSA-N 0 0 496.736 7.256 50 30 JKEARN CCCCCCCCCCCC(=O)N1CCC[C@@H]1C(=O)Nc1nnc(-c2cccc(OC)c2)s1 ZINC000102999867 569831232 /nfs/dbraw/zinc/83/12/32/569831232.db2.gz KZYILBVAGDNTHN-JOCHJYFZSA-N 0 0 486.682 6.064 50 30 JKEARN CCCCCCCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)CC)c1)[C@H](C)CC ZINC000102999560 569831237 /nfs/dbraw/zinc/83/12/37/569831237.db2.gz OTURSRYIENGUFN-JOCHJYFZSA-N 0 0 453.689 6.463 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@@H]2NC(=O)N(CCC)C(C)=C2C(=O)OC)c1 ZINC000102998537 569831240 /nfs/dbraw/zinc/83/12/40/569831240.db2.gz QHEJMCSSNPDWFK-DEOSSOPVSA-N 0 0 457.615 5.689 50 30 JKEARN CCCCCCCCCCC[C@H](C[C@@H]1OC[C@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O ZINC000103000358 569831243 /nfs/dbraw/zinc/83/12/43/569831243.db2.gz JILNSEQYEHCRJU-HPQIJTKRSA-N 0 0 481.762 7.355 50 30 JKEARN CCCCCCCCCCCC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)[C@H](C)CC ZINC000102999556 569831245 /nfs/dbraw/zinc/83/12/45/569831245.db2.gz KBKPBBQCGCBFEX-JOCHJYFZSA-N 0 0 453.689 6.463 50 30 JKEARN CCCCCCCCCCCC(=O)NCc1ccc(-c2ccc(OC)c(C)c2)c2ccncc12 ZINC000103000010 569831251 /nfs/dbraw/zinc/83/12/51/569831251.db2.gz SWOMJEZCNVELGE-UHFFFAOYSA-N 0 0 460.662 7.756 50 30 biogenic JKEARN CCCCCCCCCCC(=O)N1CCc2c3cc(OC)ccc3[nH]c2[C@H]1c1ccccc1OC ZINC000102999015 569831262 /nfs/dbraw/zinc/83/12/62/569831262.db2.gz YHZHMDKTVSYHDN-SSEXGKCCSA-N 0 0 476.661 7.190 50 30 JKEARN CCCCCCCCCCCC(=O)N(CCN1CCOCC1)Cc1cccc(Oc2ccccc2)c1 ZINC000102999780 569831274 /nfs/dbraw/zinc/83/12/74/569831274.db2.gz FPUBFFSEMNCJTI-UHFFFAOYSA-N 0 0 494.720 7.061 50 30 JKEARN CCCCCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1 ZINC000102999857 569831277 /nfs/dbraw/zinc/83/12/77/569831277.db2.gz ZEOPAQXNFKLYRK-UHFFFAOYSA-N 0 0 479.130 6.769 50 30 JKEARN CCCCCCCCC(=O)N(CCCCC)CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C ZINC000103033283 569832250 /nfs/dbraw/zinc/83/22/50/569832250.db2.gz MKHVIHCGNXNUJA-PMERELPUSA-N 0 0 496.761 7.300 50 30 JKEARN N#Cc1ccccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(F)cc1 ZINC000103078062 569832503 /nfs/dbraw/zinc/83/25/03/569832503.db2.gz MFJPNCSPBYABFO-SILNSSARSA-N 0 0 491.522 5.918 50 30 JKEARN CCCCCCCCCCCc1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N ZINC000103115237 569832874 /nfs/dbraw/zinc/83/28/74/569832874.db2.gz QGHXRQZWALFGEH-UHFFFAOYSA-N 0 0 483.081 7.109 50 30 JKEARN CCCCCCCCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000103124567 569833015 /nfs/dbraw/zinc/83/30/15/569833015.db2.gz ZGJIFSMYJLOYLX-HXUWFJFHSA-N 0 0 485.097 6.929 50 30 JKEARN CCCCCCCCC(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2C)CC1 ZINC000103144116 569833378 /nfs/dbraw/zinc/83/33/78/569833378.db2.gz GOLHPZXJOIVIMG-CLJLJLNGSA-N 0 0 483.697 5.141 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(CC)cc2)cc1C ZINC000103143766 569833397 /nfs/dbraw/zinc/83/33/97/569833397.db2.gz PROBMEATZMILPP-NPJIAGGLSA-N 0 0 465.590 5.195 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000103143742 569833400 /nfs/dbraw/zinc/83/34/00/569833400.db2.gz DSDFYUPLVGMRIJ-CJJGVWJISA-N 0 0 493.644 5.930 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@H]1c1cccc(C)c1 ZINC000103154961 569833481 /nfs/dbraw/zinc/83/34/81/569833481.db2.gz DENXJRKNWPKAID-VWLOTQADSA-N 0 0 491.588 5.145 50 30 JKEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3cc(Cl)ccc3Cl)C(=O)c3ccccc32)cc1 ZINC000103321146 569834526 /nfs/dbraw/zinc/83/45/26/569834526.db2.gz SCZYGZWJAVXWIK-HFTWOUSFSA-N 0 0 485.392 5.926 50 30 JKEARN Cc1ccc(Cl)cc1N=C1C=C(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2C1=O ZINC000103321185 569834584 /nfs/dbraw/zinc/83/45/84/569834584.db2.gz WYGLTCLYQJQTTN-JVCXMKTPSA-N 0 0 486.980 6.172 50 30 JKEARN CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1ccc(Oc2ccccc2)cc1 ZINC000103459519 569835126 /nfs/dbraw/zinc/83/51/26/569835126.db2.gz ZKZHVKQTWLQWDR-NJCAQNPBSA-N 0 0 494.041 7.126 50 30 JKEARN COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000103520348 569835665 /nfs/dbraw/zinc/83/56/65/569835665.db2.gz YQWHJJQFNQTAEX-FKKKBGFMSA-N 0 0 455.510 5.195 50 30 JKEARN Cc1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1-c1ccccc1 ZINC000103609844 569836629 /nfs/dbraw/zinc/83/66/29/569836629.db2.gz GPPAIINBLBNXMR-UHFFFAOYSA-N 0 0 498.317 5.955 50 30 JKEARN CCCCCCCOc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000103622400 569836770 /nfs/dbraw/zinc/83/67/70/569836770.db2.gz DXWMVUKMYAYBHH-PCLIKHOPSA-N 0 0 472.452 7.368 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000103667743 569836848 /nfs/dbraw/zinc/83/68/48/569836848.db2.gz NQCVWJDQDWUQRV-YZSQISJMSA-N 0 0 494.616 6.542 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(N(CC)CC)cc2OCC)C1=O ZINC000103667834 569836987 /nfs/dbraw/zinc/83/69/87/569836987.db2.gz NQSYSVHRWYNYAO-XQNSMLJCSA-N 0 0 496.629 5.484 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(-c3ccc(F)cc3)o2)C1=O ZINC000103667810 569837056 /nfs/dbraw/zinc/83/70/56/569837056.db2.gz KVXYXMJHGFNYTO-PXLXIMEGSA-N 0 0 479.529 6.028 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccc(OCc3ccc(C)cc3)cc2)C1=O ZINC000103698463 569837099 /nfs/dbraw/zinc/83/70/99/569837099.db2.gz DOTZBZBTKFQKFN-NLRVBDNBSA-N 0 0 499.632 6.680 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2ccccc2OCc2ccc(C)cc2)C1=O ZINC000103698458 569837138 /nfs/dbraw/zinc/83/71/38/569837138.db2.gz XHCJMCLSVWPNEU-NLRVBDNBSA-N 0 0 499.632 6.680 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccccc3C)c2C)C1=O ZINC000103698699 569837144 /nfs/dbraw/zinc/83/71/44/569837144.db2.gz RKYKDWUNGSMTCX-LFVJCYFKSA-N 0 0 472.610 6.255 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000103698694 569837145 /nfs/dbraw/zinc/83/71/45/569837145.db2.gz BGWVZQCFFHGGML-JJIBRWJFSA-N 0 0 472.610 6.200 50 30 JKEARN COc1cc(/C=N/c2ccc(-c3ccc(O)cc3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000103748321 569837670 /nfs/dbraw/zinc/83/76/70/569837670.db2.gz AJAQQTGMMXMNLA-JVWAILMASA-N 0 0 485.452 6.427 50 30 JKEARN CCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(CC)cc3)c3ccccc3C2=O)cc1 ZINC000103746279 569837673 /nfs/dbraw/zinc/83/76/73/569837673.db2.gz OJEZHSCNVRMPNB-ZZIIXHQDSA-N 0 0 460.555 5.018 50 30 JKEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O ZINC000103746762 569837674 /nfs/dbraw/zinc/83/76/74/569837674.db2.gz LQILYCUKHKWPHR-WEMUOSSPSA-N 0 0 460.555 5.189 50 30 JKEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000103748427 569837698 /nfs/dbraw/zinc/83/76/98/569837698.db2.gz ZRRWMJKOYIBMFD-DSTPSKMHSA-N 0 0 469.610 5.196 50 30 JKEARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000103748423 569837700 /nfs/dbraw/zinc/83/77/00/569837700.db2.gz ZRRWMJKOYIBMFD-HSHJPCDPSA-N 0 0 469.610 5.196 50 30 JKEARN Cc1cccc(C2(c3cccc(C)c3)c3ccccc3/C(=N\c3ccccc3)N2c2ccccc2)c1 ZINC000103756053 569837778 /nfs/dbraw/zinc/83/77/78/569837778.db2.gz QMPVPFWNQUCBGK-LAPDZXRHSA-N 0 0 464.612 8.194 50 30 JKEARN COc1cc(/C=N/c2ccc(Br)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000103752128 569837827 /nfs/dbraw/zinc/83/78/27/569837827.db2.gz DVXSKRDSNKYUHN-WSDLNYQXSA-N 0 0 472.251 5.817 50 30 JKEARN Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000103764347 569837932 /nfs/dbraw/zinc/83/79/32/569837932.db2.gz FONAZUXSFDASIT-KKUKGBFASA-N 0 0 495.560 7.280 50 30 JKEARN C=C1[C@@H](C/C=C(\C)CCC=O)CC[C@H](C)[C@@]1(C)CC[C@@H](C(=O)OC(C)(C)C)P(=O)(OC)OC ZINC000043762829 569838476 /nfs/dbraw/zinc/83/84/76/569838476.db2.gz WGNPNUNWAOSEEA-SPACOLMTSA-N 0 0 484.614 6.887 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000103858555 569838458 /nfs/dbraw/zinc/83/84/58/569838458.db2.gz PBJXXBAUGAWQGQ-HOGKFDNTSA-N 0 0 461.901 5.143 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccnc1 ZINC000043766775 569838613 /nfs/dbraw/zinc/83/86/13/569838613.db2.gz OCSHTUNQUAOTJF-XOMUJCRASA-N 0 0 495.026 5.922 50 30 JKEARN CN(C)C(=O)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 ZINC000103888362 569838873 /nfs/dbraw/zinc/83/88/73/569838873.db2.gz ZCBSOWHXFXLHIB-NVVCTSCSSA-N 0 0 472.530 5.646 50 30 JKEARN Cc1[n-]n(-c2ccccc2)c(=S)c1C=[NH+]CCCC[NH+]=Cc1c(C)[n-]n(-c2ccccc2)c1=S ZINC000103914890 569838971 /nfs/dbraw/zinc/83/89/71/569838971.db2.gz CUHRLGIXQBFZED-HJVIKEODSA-N 0 0 488.686 5.570 50 30 JKEARN Cc1[n-]n(-c2ccccc2)c(=S)c1C=[NH+]CCCC[NH+]=Cc1c(C)[n-]n(-c2ccccc2)c1=S ZINC000103914887 569838990 /nfs/dbraw/zinc/83/89/90/569838990.db2.gz CUHRLGIXQBFZED-HJTNQMAYSA-N 0 0 488.686 5.570 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn3[C@H]2c2ccccc2Cl)C1 ZINC000044858976 569839476 /nfs/dbraw/zinc/83/94/76/569839476.db2.gz CWXCUARECNKLHB-QFIPXVFZSA-N 0 0 481.383 6.100 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2cccc(Cl)c2)cc1 ZINC000044859376 569839563 /nfs/dbraw/zinc/83/95/63/569839563.db2.gz MLKJBJGVXQWEMW-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(Cl)cc4)cnn32)ccc1O ZINC000044859199 569839564 /nfs/dbraw/zinc/83/95/64/569839564.db2.gz SIGWTEVDKGSNLQ-QHCPKHFHSA-N 0 0 492.963 5.161 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2cccc(Cl)c2)cc1 ZINC000044859373 569839610 /nfs/dbraw/zinc/83/96/10/569839610.db2.gz MLKJBJGVXQWEMW-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN CCN(Cc1ccccc1)c1ccc([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000044973473 569839805 /nfs/dbraw/zinc/83/98/05/569839805.db2.gz RWHVPEYCOFENNS-JOCHJYFZSA-N 0 0 472.614 5.083 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3)nc(N)c1[C@H]2c1ccncc1 ZINC000044973630 569839818 /nfs/dbraw/zinc/83/98/18/569839818.db2.gz UPYOPBIALGHDMB-IBGZPJMESA-N 0 0 461.566 5.086 50 30 JKEARN CCN(Cc1ccccc1)c1ccc([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000044973468 569839843 /nfs/dbraw/zinc/83/98/43/569839843.db2.gz RWHVPEYCOFENNS-QFIPXVFZSA-N 0 0 472.614 5.083 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc(F)cc3)nc(N)c1[C@H]2c1cccnc1 ZINC000044973621 569839854 /nfs/dbraw/zinc/83/98/54/569839854.db2.gz BCLOCCFKCHBZPR-IBGZPJMESA-N 0 0 461.566 5.086 50 30 JKEARN CCOc1cc(C(=O)N=C(NCc2ccncc2)Nc2cc(C)cc(C)c2)cc(OCC)c1OCC ZINC000045939814 569840338 /nfs/dbraw/zinc/84/03/38/569840338.db2.gz XTGBSPCSPWLJGU-UHFFFAOYSA-N 0 0 490.604 5.293 50 30 JKEARN CC[C@@H](C)c1ccc(NC(=NCc2ccncc2)NC(=O)c2ccccc2Br)cc1 ZINC000045940415 569840413 /nfs/dbraw/zinc/84/04/13/569840413.db2.gz AIXFPKOKHCRAEU-QGZVFWFLSA-N 0 0 465.395 5.565 50 30 JKEARN CC[C@H](C)c1ccc(NC(=NCc2ccncc2)NC(=O)c2ccccc2Br)cc1 ZINC000045940417 569840428 /nfs/dbraw/zinc/84/04/28/569840428.db2.gz AIXFPKOKHCRAEU-KRWDZBQOSA-N 0 0 465.395 5.565 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000104085951 569840666 /nfs/dbraw/zinc/84/06/66/569840666.db2.gz OBFYFAJXLAJRDX-JBCNATCCSA-N 0 0 464.315 5.084 50 30 JKEARN COc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)C2=O)cc1 ZINC000104148384 569842037 /nfs/dbraw/zinc/84/20/37/569842037.db2.gz IVZFXVRLZIYSBA-FQEVSTJZSA-N 0 0 483.471 5.072 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC(=O)Cc2ccccc2)c1 ZINC000104151282 569842198 /nfs/dbraw/zinc/84/21/98/569842198.db2.gz BDDRLEDZKLUSQW-MHZLTWQESA-N 0 0 489.571 6.613 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 ZINC000046021747 569842240 /nfs/dbraw/zinc/84/22/40/569842240.db2.gz URPHUMVUTHZZNV-UHFFFAOYSA-N 0 0 477.008 5.445 50 30 JKEARN Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)cc1 ZINC000048513663 569846094 /nfs/dbraw/zinc/84/60/94/569846094.db2.gz UQGMIKNUZKGOEQ-MRXNPFEDSA-N 0 0 466.632 5.860 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H]1CCCO1 ZINC000105003623 569849371 /nfs/dbraw/zinc/84/93/71/569849371.db2.gz OQDMEFALMFBRIB-IGKIAQTJSA-N 0 0 491.632 5.290 50 30 JKEARN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000049672417 569850039 /nfs/dbraw/zinc/85/00/39/569850039.db2.gz DKCXDBVCCJEJLV-ZXYASIKESA-N 0 0 483.616 5.009 50 30 JKEARN COc1cc(/C=C\c2cc(-c3cccc(Cl)c3)n3c4ccccc4nc3c2C#N)ccc1O ZINC000051103452 569850440 /nfs/dbraw/zinc/85/04/40/569850440.db2.gz IPCDUGRCZNUWGI-LUAWRHEFSA-N 0 0 451.913 6.564 50 30 JKEARN COc1cc(C(=O)/C(=C\c2ccc3ccccc3c2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000051065491 569850444 /nfs/dbraw/zinc/85/04/44/569850444.db2.gz YXEGQXRNHYWNHU-PXLXIMEGSA-N 0 0 464.521 6.165 50 30 JKEARN COc1cc(C(=O)/C(=C\c2cc(C)n(C3CC3)c2C)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000051065500 569850535 /nfs/dbraw/zinc/85/05/35/569850535.db2.gz ILWCWBPKANIGSD-FYJGNVAPSA-N 0 0 471.557 5.765 50 30 JKEARN COc1cc(C(=O)/C(=C\c2c(C)[nH]c3ccccc32)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000051065489 569850537 /nfs/dbraw/zinc/85/05/37/569850537.db2.gz PPQAIFYOJQOIES-HMMYKYKNSA-N 0 0 467.525 5.802 50 30 JKEARN O=C1/C(=C/c2cccc3ccccc23)CN(Cc2ccccc2)C/C1=C/c1cccc2ccccc12 ZINC000053355513 569852481 /nfs/dbraw/zinc/85/24/81/569852481.db2.gz PWFFCYOZVZXQKT-IZDIRFCDSA-N 0 0 465.596 7.545 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C ZINC000105262048 569852767 /nfs/dbraw/zinc/85/27/67/569852767.db2.gz LDTJLMXPRPQLOJ-OROLQCIYSA-N 0 0 466.629 6.526 50 30 JKEARN O=C1/C(=C/c2ccccc2)CC[C@]12CC1=C(O[C@H]2c2ccccc2)[C@H](C2=CCCCC2)CCC1 ZINC000105363840 569852912 /nfs/dbraw/zinc/85/29/12/569852912.db2.gz CEWFKTJMXFUPQH-FWJIERSISA-N 0 0 450.622 8.136 50 30 biogenic JKEARN Cc1nc(C2=C(N)N(C[C@]3(C)CCC[C@@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CC2=O)sc1C ZINC000105598871 569853253 /nfs/dbraw/zinc/85/32/53/569853253.db2.gz ULCIZPKXBYEOTI-GHPJVDHGSA-N 0 0 477.718 6.106 50 30 JKEARN CC(=[NH+][C@H](C)C12CC3CC(CC(C3)C1)C2)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000105867134 569853529 /nfs/dbraw/zinc/85/35/29/569853529.db2.gz XGMXNAMSEQSVKI-ADXXLVNOSA-N 0 0 488.579 6.208 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1\S/C(=N\Cc3ccccc3)N(c3ccccc3)C1=O)S2 ZINC000106778656 569855728 /nfs/dbraw/zinc/85/57/28/569855728.db2.gz FMRWNWMVQMDQIC-ATEBTNOTSA-N 0 0 459.596 5.742 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000111972356 569861155 /nfs/dbraw/zinc/86/11/55/569861155.db2.gz BOJQLQDQYTVLEN-BVZFJXPGSA-N 0 0 456.567 5.454 50 30 JKEARN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O ZINC000118915891 569863088 /nfs/dbraw/zinc/86/30/88/569863088.db2.gz KRKZQUNPYMHJMV-NCVLMKSPSA-N 0 0 463.061 8.595 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118915880 569863090 /nfs/dbraw/zinc/86/30/90/569863090.db2.gz QCXNNNINRUAKEF-CNUQQJBYSA-N 0 0 470.657 6.375 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118915881 569863117 /nfs/dbraw/zinc/86/31/17/569863117.db2.gz QCXNNNINRUAKEF-VIIMDDGLSA-N 0 0 470.657 6.375 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000136183952 569864568 /nfs/dbraw/zinc/86/45/68/569864568.db2.gz GNESEKUIZGCCNM-SKNUGPPASA-N 0 0 459.542 5.119 50 30 JKEARN CCCCCCCCOC(=O)c1c2nc3ccccc3n2c(-c2ccccc2)cc1-c1ccccc1 ZINC000136635713 569864753 /nfs/dbraw/zinc/86/47/53/569864753.db2.gz WCHJTVYSCYUTGL-UHFFFAOYSA-N 0 0 476.620 8.339 50 30 JKEARN CC(C)c1ccc(C=NNC(=N)SCc2csc(N=NCc3ccc(C(C)C)cc3)n2)cc1 ZINC000138582762 569866000 /nfs/dbraw/zinc/86/60/00/569866000.db2.gz OSXRBZTVCKBEEG-OCHFTUDZSA-N 0 0 478.691 6.418 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1F ZINC000169616356 569868261 /nfs/dbraw/zinc/86/82/61/569868261.db2.gz UDQCMSWIODIZQQ-DPDJPZQYSA-N 0 0 477.583 6.013 50 30 JKEARN CCCSC1(SCCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(OCc4ccccc4)cc3)[C@@]21C#N ZINC000169705266 569871577 /nfs/dbraw/zinc/87/15/77/569871577.db2.gz ACJLDQASHGHCPL-HVCNVCAESA-N 0 0 476.671 5.694 50 30 JKEARN O=C(C(F)(C(F)(F)F)C(F)(F)F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000169795608 569872652 /nfs/dbraw/zinc/87/26/52/569872652.db2.gz XFMXXCDEWNANAK-GSVOUGTGSA-N 0 0 482.061 5.424 50 30 JKEARN C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3C#N)n2)cc1 ZINC000170623843 569873283 /nfs/dbraw/zinc/87/32/83/569873283.db2.gz ZIWQOVJWXODDJS-UHFFFAOYSA-N 0 0 451.473 6.368 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3C[C@H](C)C[C@H](C)C3)n2)cc1 ZINC000215683672 569877369 /nfs/dbraw/zinc/87/73/69/569877369.db2.gz SLZWITAOESIBNJ-GASCZTMLSA-N 0 0 463.525 5.244 50 30 JKEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)n2)cc1 ZINC000215683718 569877403 /nfs/dbraw/zinc/87/74/03/569877403.db2.gz SLZWITAOESIBNJ-GJZGRUSLSA-N 0 0 463.525 5.244 50 30 JKEARN N#Cc1c(N)nc2sc(C(=O)Nc3ccc(C(F)(F)F)cn3)c(N)c2c1-c1ccc(Cl)cc1 ZINC000215709941 569877498 /nfs/dbraw/zinc/87/74/98/569877498.db2.gz JSQFUJYGYPJPRN-UHFFFAOYSA-N 0 0 488.882 5.319 50 30 JKEARN C[C@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000215717348 569877512 /nfs/dbraw/zinc/87/75/12/569877512.db2.gz BHOSIYCUGOVQEG-UQJRAWQTSA-N 0 0 464.805 6.912 50 30 JKEARN Cc1cc(NC(=O)[C@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)no1 ZINC000215719250 569877515 /nfs/dbraw/zinc/87/75/15/569877515.db2.gz CCSIEKATJQLQAV-TVYAFPLLSA-N 0 0 462.962 6.254 50 30 JKEARN Cc1nnc(NC(=O)[C@@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)s1 ZINC000215717519 569877517 /nfs/dbraw/zinc/87/75/17/569877517.db2.gz VYLAMUOPWZJLQZ-MOYYISEASA-N 0 0 480.018 6.118 50 30 JKEARN O=C(Nc1nccs1)[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)c1ccccc1 ZINC000215720181 569877531 /nfs/dbraw/zinc/87/75/31/569877531.db2.gz AOBGVWQVJJQOJU-IYAOEYEUSA-N 0 0 465.003 6.414 50 30 JKEARN CC[C@H](Sc1cccc(/N=C/c2cccnc2Cl)c1)C(=O)Nc1cccc(Cl)c1Cl ZINC000215719379 569877535 /nfs/dbraw/zinc/87/75/35/569877535.db2.gz GCFXEWHVLLBEJE-LZKBWWOWSA-N 0 0 478.832 7.302 50 30 JKEARN Cc1ccc(-c2csc(NC(=O)CSc3ccc(/N=C/c4cccnc4Cl)cc3)n2)cc1 ZINC000215718111 569877540 /nfs/dbraw/zinc/87/75/40/569877540.db2.gz IZDXQAHUPWEDCM-UVHMKAGCSA-N 0 0 479.030 6.648 50 30 JKEARN C[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1c(F)c(F)cc(F)c1F ZINC000215722148 569877543 /nfs/dbraw/zinc/87/75/43/569877543.db2.gz YQJXGVVHEVYPKK-PCMXRQBPSA-N 0 0 467.875 6.161 50 30 JKEARN C[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1c(Cl)cccc1Cl ZINC000215718862 569877548 /nfs/dbraw/zinc/87/75/48/569877548.db2.gz FJRMDVLJNVLLJO-SUZBBLJPSA-N 0 0 464.805 6.912 50 30 JKEARN C[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl ZINC000215720039 569877558 /nfs/dbraw/zinc/87/75/58/569877558.db2.gz JJRSQRROPXCARB-SUZBBLJPSA-N 0 0 464.805 6.912 50 30 JKEARN C[C@@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000215724392 569877572 /nfs/dbraw/zinc/87/75/72/569877572.db2.gz MPWWHMPWSGXBFF-MZENAMLXSA-N 0 0 495.073 6.663 50 30 JKEARN CC[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1cccc(Cl)c1Cl ZINC000215723304 569877593 /nfs/dbraw/zinc/87/75/93/569877593.db2.gz XUYJDQAVKNVDBA-SIQOIFSASA-N 0 0 478.832 7.302 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2)cc1 ZINC000215737361 569877647 /nfs/dbraw/zinc/87/76/47/569877647.db2.gz ARBFNRQLXCBVIR-UHFFFAOYSA-N 0 0 459.449 5.258 50 30 JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c5ccccc53)CC(=O)O4)C2=O)cc1 ZINC000217668205 569880971 /nfs/dbraw/zinc/88/09/71/569880971.db2.gz GGISQNPVUYPRNZ-VNAAUWNKSA-N 0 0 478.500 5.914 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c5ccccc53)CC(=O)O4)C2=O)cc1 ZINC000217668293 569880993 /nfs/dbraw/zinc/88/09/93/569880993.db2.gz GGISQNPVUYPRNZ-GGIMQYPNSA-N 0 0 478.500 5.914 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccc(OC)cc1)C3=O ZINC000217693302 569881038 /nfs/dbraw/zinc/88/10/38/569881038.db2.gz IKJJLAGPDKJIBV-QERUCQRHSA-N 0 0 468.505 5.707 50 30 biogenic JKEARN C=C(C)COc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2oc(C)cc(=O)c2O)cc1 ZINC000217740475 569881321 /nfs/dbraw/zinc/88/13/21/569881321.db2.gz RCVMSSWYJVTEKB-XMMPIXPASA-N 0 0 498.579 5.197 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccc(C)cc5c3=O)CC(=O)O4)C2=O)cc1 ZINC000217753447 569881464 /nfs/dbraw/zinc/88/14/64/569881464.db2.gz AIAIGNNBZFUUSD-BTMMFNIDSA-N 0 0 480.472 5.167 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)c1OC ZINC000217971875 569882287 /nfs/dbraw/zinc/88/22/87/569882287.db2.gz RZLDZUXPJKURBQ-SJJOQSKNSA-N 0 0 478.884 5.120 50 30 biogenic JKEARN C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O ZINC000217985511 569882410 /nfs/dbraw/zinc/88/24/10/569882410.db2.gz GAFPEUNPQRYZDG-BIFQTZPZSA-N 0 0 469.493 5.102 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(SC)cc3)CC(=O)O4)C2=O)c1OC ZINC000218021904 569882447 /nfs/dbraw/zinc/88/24/47/569882447.db2.gz OYOSPODQHAJEKW-UUMRFZBWSA-N 0 0 474.534 5.483 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(F)c(F)c3)CC(=O)O4)C2=O)c1OC ZINC000218029601 569882480 /nfs/dbraw/zinc/88/24/80/569882480.db2.gz LJPKLUGFLZHLNE-NBZOHKLQSA-N 0 0 464.420 5.039 50 30 biogenic JKEARN COc1ccc(CCOc2cccc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c2)cc1 ZINC000218077717 569882683 /nfs/dbraw/zinc/88/26/83/569882683.db2.gz VWSBTIHHZMVBMT-HSZRJFAPSA-N 0 0 470.521 5.627 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OC(C)C)CC(=O)O4)C2=O)c1OC ZINC000218092401 569882718 /nfs/dbraw/zinc/88/27/18/569882718.db2.gz ZVFBHKAEICAISF-CFKHXJFWSA-N 0 0 486.520 5.548 50 30 biogenic JKEARN Brc1ccc(CN/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1 ZINC000220979427 569883670 /nfs/dbraw/zinc/88/36/70/569883670.db2.gz NVMPDVCWIOINNW-AFUMVMLFSA-N 0 0 474.196 5.914 50 30 JKEARN C/N=C1\S/C(=C\c2c(C)n(CCOc3ccc(Cl)c(C)c3)c3ccccc23)C(=O)N1C ZINC000225440259 569996928 /nfs/dbraw/zinc/99/69/28/569996928.db2.gz WLVPPGCONSFCDN-PZFZXBCHSA-N 0 0 453.995 5.522 50 30 JKEARN CC1=CC(C)(C)N(C)c2ccc([C@@H]3C4C(=O)CC(C)(C)CC4=Nc4nc5ccccc5n43)cc21 ZINC000226073791 570035956 /nfs/dbraw/zinc/03/59/56/570035956.db2.gz NQRAGPZQJHPSHM-AREMUKBSSA-N 0 0 452.602 6.326 50 30 JKEARN CC1=CC(C)(C)N(C)c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)cc21 ZINC000226074718 570036012 /nfs/dbraw/zinc/03/60/12/570036012.db2.gz BNPTVWKIVCBPIV-UHFFFAOYSA-N 0 0 458.646 6.292 50 30 JKEARN O=C1/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 ZINC000226757242 570038335 /nfs/dbraw/zinc/03/83/35/570038335.db2.gz WOVFCFPJRPURHO-BXVZCJGGSA-N 0 0 478.423 6.373 50 30 JKEARN CCCCCCCCOc1ccc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1 ZINC000226865672 570039098 /nfs/dbraw/zinc/03/90/98/570039098.db2.gz RLCGFGLESMXZQU-ZGIBFIJWSA-N 0 0 498.623 6.477 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N ZINC000226950926 570039456 /nfs/dbraw/zinc/03/94/56/570039456.db2.gz JSRDAVDOPIOHGL-RNXOBYDBSA-N 0 0 493.746 6.270 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1Br ZINC000245241627 570058515 /nfs/dbraw/zinc/05/85/15/570058515.db2.gz LNNSXOLWTFNGOS-UHFFFAOYSA-N 0 0 458.168 5.194 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2cccs2)cc1 ZINC000230023230 570043597 /nfs/dbraw/zinc/04/35/97/570043597.db2.gz YCNRLQPJOYYMIL-REWPJTCUSA-N 0 0 467.388 6.318 50 30 JKEARN CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000230061683 570044196 /nfs/dbraw/zinc/04/41/96/570044196.db2.gz ZBHPQFSNZZQAGG-IARZGTGTSA-N 0 0 459.549 5.678 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 ZINC000230169952 570046115 /nfs/dbraw/zinc/04/61/15/570046115.db2.gz QNGWCMOPCOAGFS-FKBYEOEOSA-N 0 0 478.365 5.605 50 30 JKEARN CC(C)C(Cl)=NOC(NC(=O)Nc1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000239038680 570048655 /nfs/dbraw/zinc/04/86/55/570048655.db2.gz DRDBIPOVQDPOHD-UHFFFAOYSA-N 0 0 473.723 5.873 50 30 JKEARN Cc1ccc(C(=O)Oc2ccccc2C=Nn2c(=O)c3ccccc3nc2-c2ccc(Cl)cc2)cc1 ZINC000239173717 570049161 /nfs/dbraw/zinc/04/91/61/570049161.db2.gz ONBWPQDMYOIMDX-UHFFFAOYSA-N 0 0 493.950 6.127 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000239174129 570049237 /nfs/dbraw/zinc/04/92/37/570049237.db2.gz PIMMQBJFTSQWFM-OTGIWPJISA-N 0 0 499.607 5.452 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(Cl)cc1 ZINC000239402549 570051451 /nfs/dbraw/zinc/05/14/51/570051451.db2.gz QTXSMCZLZQMZSZ-LDLFBNOTSA-N 0 0 486.008 5.219 50 30 JKEARN CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 ZINC000245226044 570054963 /nfs/dbraw/zinc/05/49/63/570054963.db2.gz GCGPCCBFTOUOSH-QMMMHVTISA-N 0 0 468.770 7.802 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Br)cc1)C2=O ZINC000245238578 570057595 /nfs/dbraw/zinc/05/75/95/570057595.db2.gz USYILRBKYRYHRW-HIHCUNAASA-N 0 0 455.436 6.335 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O ZINC000245239588 570057853 /nfs/dbraw/zinc/05/78/53/570057853.db2.gz KRKZQUNPYMHJMV-BMRNTPBRSA-N 0 0 463.061 8.595 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@]34C)[C@H]1C/C(=C/c1ccc(-c3cccc(Cl)c3)o1)C2=O ZINC000245239589 570057878 /nfs/dbraw/zinc/05/78/78/570057878.db2.gz KRKZQUNPYMHJMV-XQOAROAMSA-N 0 0 463.061 8.595 50 30 JKEARN FC(F)(F)c1cc(N=CC=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000245240518 570058121 /nfs/dbraw/zinc/05/81/21/570058121.db2.gz YRUIBEKLLDGFKP-ZZUAOQGWSA-N 0 0 494.279 8.090 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O ZINC000245240555 570058143 /nfs/dbraw/zinc/05/81/43/570058143.db2.gz QCXNNNINRUAKEF-AFCGIJHISA-N 0 0 470.657 6.375 50 30 JKEARN COc1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F ZINC000245241536 570058527 /nfs/dbraw/zinc/05/85/27/570058527.db2.gz IGMLVIBGKJFADA-TXLZJOPQSA-N 0 0 454.513 6.121 50 30 JKEARN COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OC(=O)c2cccc(C)c2)cc1 ZINC000245253931 570059604 /nfs/dbraw/zinc/05/96/04/570059604.db2.gz UAJHSNMNNVBGDC-UHFFFAOYSA-N 0 0 489.531 5.482 50 30 JKEARN O=C(/C=C/c1ccccc1)Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccco1 ZINC000245253766 570059606 /nfs/dbraw/zinc/05/96/06/570059606.db2.gz ONIPETMBAUJUQN-GNOWAXEBSA-N 0 0 461.477 5.158 50 30 JKEARN CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 ZINC000245254042 570059725 /nfs/dbraw/zinc/05/97/25/570059725.db2.gz YLUVSZKDOOXPCJ-CWCYOQKUSA-N 0 0 487.943 5.258 50 30 JKEARN CC[C@H]1C/C(=C\c2ccccc2Br)C(=O)/C(=C\c2ccccc2Br)C1 ZINC000245309378 570063076 /nfs/dbraw/zinc/06/30/76/570063076.db2.gz CJTVYBATCSITNR-IPARKIBGSA-N 0 0 460.209 7.068 50 30 JKEARN COc1ccc(/C=C2\C[C@@H](C(C)(C)C)C/C(=C/c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000245310355 570063204 /nfs/dbraw/zinc/06/32/04/570063204.db2.gz IKJXCHBPKYXHEG-HYASPEDXSA-N 0 0 450.575 6.213 50 30 JKEARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ncccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1C ZINC000245312504 570063737 /nfs/dbraw/zinc/06/37/37/570063737.db2.gz VCZNNQKWGFMFQI-OWWCKCFISA-N 0 0 477.564 5.022 50 30 JKEARN C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](CN(O)C[C@H]4C(=O)O[C@H]5C[C@@]6(C)CCCC(=C)[C@H]6C[C@H]45)[C@H]3C[C@@H]12 ZINC000247874448 570070398 /nfs/dbraw/zinc/07/03/98/570070398.db2.gz NHSAUJHOEYLNKH-ADBXBMRHSA-N 0 0 497.676 5.306 50 30 biogenic JKEARN CCCCCOc1ccc(/C=C2\C[C@H](C)C/C(=C/c3ccc(OCCCCC)cc3)C2=O)cc1 ZINC000249946770 570079009 /nfs/dbraw/zinc/07/90/09/570079009.db2.gz ZPBKGYUJFBXAKP-HFHCJODCSA-N 0 0 460.658 8.291 50 30 JKEARN COc1ccc(OC)c(/C=C2\C[C@H](C(C)(C)C)C/C(=C/c3cc(OC)ccc3OC)C2=O)c1 ZINC000250686475 570079193 /nfs/dbraw/zinc/07/91/93/570079193.db2.gz GYQBVWMBQVVKTJ-CLCZTFDOSA-N 0 0 450.575 6.213 50 30 JKEARN CC(C)(C)[C@@H]1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C\c2cccc(Br)c2)C1 ZINC000250675204 570079197 /nfs/dbraw/zinc/07/91/97/570079197.db2.gz ATLUOQDMBOFITO-OUFAVVDRSA-N 0 0 488.263 7.704 50 30 JKEARN S=C1N=NC(c2ccc(Cl)cc2Cl)N1N=CC(Br)=Cc1ccccc1 ZINC000252320592 570079923 /nfs/dbraw/zinc/07/99/23/570079923.db2.gz CDBJDCXPJGIOAM-XFUCFUDISA-N 0 0 454.180 5.811 50 30 JKEARN COc1cccc(C=Nc2ccc3cc4ccc(N=Cc5cccc(OC)c5O)cc4nc3c2)c1O ZINC000252460187 570081232 /nfs/dbraw/zinc/08/12/32/570081232.db2.gz CKSMRXQKYGWUBH-UHFFFAOYSA-N 0 0 477.520 6.318 50 30 JKEARN Cc1sc(N=NCc2ccc(OCc3ccc(Br)cc3)cc2)nc1-c1ccccc1 ZINC000252461236 570081316 /nfs/dbraw/zinc/08/13/16/570081316.db2.gz LNLNXNPZFKRSBO-UHFFFAOYSA-N 0 0 478.415 6.906 50 30 JKEARN O=C1c2ccc3c(c2OC1=Cc1cc(F)c(F)c(F)c1)[C@@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000252494231 570081992 /nfs/dbraw/zinc/08/19/92/570081992.db2.gz NOYCRUWAIXNMLR-MNPVBQOISA-N 0 0 489.405 5.415 50 30 JKEARN COC(=O)c1cccc(-c2ccc(/C=C3\SC(=Nc4ccccc4)N(Cc4cccnc4)C3=O)o2)c1 ZINC000252589313 570083752 /nfs/dbraw/zinc/08/37/52/570083752.db2.gz AINTZSNMUJEAJQ-DFZXFXTASA-N 0 0 495.560 5.932 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252589642 570083859 /nfs/dbraw/zinc/08/38/59/570083859.db2.gz ALLWQUYYRLTZPQ-JIZUAKBVSA-N 0 0 491.012 7.111 50 30 JKEARN N#Cc1c2c(sc1N=Cc1ccc(OCc3ccc(Br)cc3)cc1)CCCCC2 ZINC000252590103 570083879 /nfs/dbraw/zinc/08/38/79/570083879.db2.gz AOXUARCDFPPFOI-UHFFFAOYSA-N 0 0 465.416 6.981 50 30 JKEARN O=C1/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252589379 570083908 /nfs/dbraw/zinc/08/39/08/570083908.db2.gz AJZXURZIUBKOGI-YMTOHSTDSA-N 0 0 491.399 8.062 50 30 JKEARN COc1cc(Br)cc(/C=C2/SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c1OC ZINC000252589835 570083921 /nfs/dbraw/zinc/08/39/21/570083921.db2.gz ANSDKFPRIALQBG-HHZJYHKJSA-N 0 0 499.386 5.864 50 30 JKEARN COc1cc(-c2nc3ccccn3c2N=Cc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)ccc1O ZINC000252590180 570083922 /nfs/dbraw/zinc/08/39/22/570083922.db2.gz AQJAWEXVAYIXEC-UHFFFAOYSA-N 0 0 485.544 5.611 50 30 JKEARN CCOc1ccccc1/C=C1\SC(=Nc2ccc(OC)cc2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000252589828 570083925 /nfs/dbraw/zinc/08/39/25/570083925.db2.gz ANRDFHZMGCEXKX-DPQPFWEISA-N 0 0 497.620 6.422 50 30 JKEARN COc1ccc(Br)cc1CN=Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000252589893 570083929 /nfs/dbraw/zinc/08/39/29/570083929.db2.gz AOIWBMCDTFNTKN-UHFFFAOYSA-N 0 0 460.335 5.423 50 30 JKEARN CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2ccc(C)cc2)N(c2ccc(C)cc2)C1=O ZINC000252589816 570083935 /nfs/dbraw/zinc/08/39/35/570083935.db2.gz ANKGNHMQUKEIGA-VJLXJNPLSA-N 0 0 478.617 7.664 50 30 JKEARN Cc1cccc(N=C2S/C(=C\c3ccc(-c4ccccc4Cl)o3)C(=O)N2c2cccc(C)c2)c1 ZINC000252590370 570083969 /nfs/dbraw/zinc/08/39/69/570083969.db2.gz ASBOGEIBDKTXRO-ZHWKOZAQSA-N 0 0 485.008 8.025 50 30 JKEARN CCc1cccc2c1NC(=O)/C2=C1/SC(=Nc2cccc(C)c2)N(c2cccc(C)c2)C1=O ZINC000252590824 570083987 /nfs/dbraw/zinc/08/39/87/570083987.db2.gz AVLUDLDQGWCRHI-FIKRVMNESA-N 0 0 453.567 5.997 50 30 JKEARN COc1ccc(CN2C(=O)/C(=C\c3ccc(OC)c(C)c3OC)SC2=Nc2ccccc2)cc1 ZINC000252590374 570084019 /nfs/dbraw/zinc/08/40/19/570084019.db2.gz ASDGJPFFDKHEES-ZCDVQNCZSA-N 0 0 474.582 5.825 50 30 JKEARN COc1cc(C=NNS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1cccc2ccccc21 ZINC000252590198 570084025 /nfs/dbraw/zinc/08/40/25/570084025.db2.gz AQUPWRKTDRDCSD-UHFFFAOYSA-N 0 0 480.973 5.393 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3cc(Cl)cc(OC)c3O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252590877 570084052 /nfs/dbraw/zinc/08/40/52/570084052.db2.gz AWKWLEDSRFRPGE-FNINVWMNSA-N 0 0 493.028 6.988 50 30 JKEARN O=C(CSc1nc2ccc(N=Cc3cc(Cl)cc(Cl)c3[O-])cc2s1)NC1CCCCC1 ZINC000252590838 570084063 /nfs/dbraw/zinc/08/40/63/570084063.db2.gz AVVHWZZTJCTDKR-UHFFFAOYSA-N 0 0 494.469 6.600 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1\SC(=Nc3cccc4ccccc43)N(c3ccccc3)C1=O)S2 ZINC000252592237 570084167 /nfs/dbraw/zinc/08/41/67/570084167.db2.gz BDWBWRDETDVBEQ-GTFRVPHDSA-N 0 0 495.629 7.027 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000252592741 570084188 /nfs/dbraw/zinc/08/41/88/570084188.db2.gz BGAWKHDFQDSZJV-OJVQYLDISA-N 0 0 461.499 5.421 50 30 JKEARN CCCOc1ccc2ccccc2c1/C=C1\SC(=Nc2ccc(C(=O)OC)cc2)N(C)C1=O ZINC000252594628 570084244 /nfs/dbraw/zinc/08/42/44/570084244.db2.gz BUBGZCWGUADRSX-MLSYBWHESA-N 0 0 460.555 5.649 50 30 JKEARN O=[N+]([O-])c1ccc(-c2ccc(C=Nc3ccc4oc(-c5ccc(Cl)c(Cl)c5)nc4c3)o2)cc1 ZINC000252594367 570084249 /nfs/dbraw/zinc/08/42/49/570084249.db2.gz BRZGDNSBEYCILD-UHFFFAOYSA-N 0 0 478.291 7.720 50 30 JKEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)SC1=Nc1ccc(/C=C/c2ccccc2)cc1 ZINC000252595563 570084393 /nfs/dbraw/zinc/08/43/93/570084393.db2.gz CCIAAFBFJWSDFB-ALNIMURUSA-N 0 0 481.646 7.017 50 30 JKEARN Cc1ccc(-c2ccc(/C=C3/SC(=Nc4c(C)cccc4C)N(c4ccccc4)C3=O)o2)cc1Cl ZINC000252595514 570084398 /nfs/dbraw/zinc/08/43/98/570084398.db2.gz CBJFPYVQDNTCTD-RCALMMMNSA-N 0 0 499.035 8.334 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(Cl)c(C(F)(F)F)c3)S2)c1 ZINC000252595332 570084400 /nfs/dbraw/zinc/08/44/00/570084400.db2.gz BZLZAUWPOGGDTK-MRXNPFEDSA-N 0 0 455.889 5.257 50 30 JKEARN COc1cc(OC)c(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(C)C2=O)cc1Br ZINC000252596520 570084515 /nfs/dbraw/zinc/08/45/15/570084515.db2.gz CJRHXHCEFURVKM-OZYICTPTSA-N 0 0 461.381 5.317 50 30 JKEARN O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252596273 570084525 /nfs/dbraw/zinc/08/45/25/570084525.db2.gz CHVGTJWPOVBUKZ-XEXHDNMSSA-N 0 0 490.506 7.774 50 30 JKEARN CSc1cccc(N=C2S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2C)c1 ZINC000252596085 570084538 /nfs/dbraw/zinc/08/45/38/570084538.db2.gz CGXKBBSEKBBQCA-HSWHWTNLSA-N 0 0 471.607 6.093 50 30 JKEARN CSc1cccc(N=C2S/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)N2C)c1 ZINC000252596086 570084540 /nfs/dbraw/zinc/08/45/40/570084540.db2.gz CGXKBBSEKBBQCA-NUQYHMEBSA-N 0 0 471.607 6.093 50 30 JKEARN N#Cc1ccc(-c2ccc(/C=C3/SC(=Nc4ccccc4)N(Cc4ccco4)C3=O)o2)cc1 ZINC000252597256 570084633 /nfs/dbraw/zinc/08/46/33/570084633.db2.gz CQSOKEVYNLIDGY-AHLKSMJESA-N 0 0 451.507 6.215 50 30 JKEARN CCc1cccc2c1NC(=O)/C2=C1\SC(=Nc2c(C)cccc2C)N(c2c(C)cccc2C)C1=O ZINC000252597499 570084651 /nfs/dbraw/zinc/08/46/51/570084651.db2.gz CRMUTYYLAREFBI-XFDMYIGLSA-N 0 0 481.621 6.614 50 30 JKEARN CCOc1cccc(/C=C2\SC(=Nc3cccc(C)c3)N(c3cccc(C)c3)C2=O)c1OC ZINC000252597782 570084748 /nfs/dbraw/zinc/08/47/48/570084748.db2.gz CVLJXBSWQZVPFE-HRCCQFLKSA-N 0 0 458.583 6.519 50 30 JKEARN Cc1ccc2oc(-c3cccc(N=Cc4ccc(-c5ccc(Br)cc5)o4)c3)nc2c1 ZINC000252597929 570084760 /nfs/dbraw/zinc/08/47/60/570084760.db2.gz CWJSWPXQXXIPFN-UHFFFAOYSA-N 0 0 457.327 7.576 50 30 JKEARN CCOc1cccc(/C=C2/SC(=Nc3cccc(C)c3)N(c3cccc(C)c3)C2=O)c1OC ZINC000252597783 570084795 /nfs/dbraw/zinc/08/47/95/570084795.db2.gz CVLJXBSWQZVPFE-JKTGJUOXSA-N 0 0 458.583 6.519 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(C=NNc3ccc(I)cc3)o2)cc1 ZINC000252598414 570084805 /nfs/dbraw/zinc/08/48/05/570084805.db2.gz DAAUIIPLTWHWOM-UHFFFAOYSA-N 0 0 460.271 5.174 50 30 JKEARN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)SC1=Nc1ccc(OC)cc1 ZINC000252597909 570084814 /nfs/dbraw/zinc/08/48/14/570084814.db2.gz CWAFQQVPTKJLRI-KUQAGNNTSA-N 0 0 475.570 5.455 50 30 JKEARN CC(C)CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)SC1=Nc1ccc(F)cc1 ZINC000252600207 570084904 /nfs/dbraw/zinc/08/49/04/570084904.db2.gz DOQNULAAVYUFKO-SFHVURJKSA-N 0 0 499.942 5.610 50 30 JKEARN COCCN1C(=O)/C(=C\c2cc(Cl)c(OC(C)C)c(OC)c2)SC1=Nc1ccccc1 ZINC000252599722 570084920 /nfs/dbraw/zinc/08/49/20/570084920.db2.gz DKQFZJHFMDWRAW-SKYIDQJDSA-N 0 0 460.983 5.386 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(N(CC)CC)cc3OCC)C(=O)N2C)cc1 ZINC000252598925 570084923 /nfs/dbraw/zinc/08/49/23/570084923.db2.gz DEQJALPXGUUJSJ-GQUXDKRHSA-N 0 0 481.618 5.342 50 30 JKEARN CCOc1cc(Br)c(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC ZINC000252599247 570084941 /nfs/dbraw/zinc/08/49/41/570084941.db2.gz DHJPAMKVOHHEKZ-JGBPVPSRSA-N 0 0 491.407 5.107 50 30 JKEARN CCOc1ccc(C=Nc2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccc(OC)cc3)cc2)c(O)c1 ZINC000252600695 570085000 /nfs/dbraw/zinc/08/50/00/570085000.db2.gz DSWGDKOWXNTTIL-PMERELPUSA-N 0 0 491.591 6.906 50 30 JKEARN CN(C)N1C(=O)/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)SC1=Nc1ccccc1 ZINC000252601768 570085122 /nfs/dbraw/zinc/08/51/22/570085122.db2.gz FCUHQHYFYRFSKN-OFRCSKJWSA-N 0 0 482.609 5.801 50 30 JKEARN CCOc1cccc(/C=C2\SC(=Nc3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c1O ZINC000252601264 570085184 /nfs/dbraw/zinc/08/51/84/570085184.db2.gz DYWDVKVDGAEQHL-CJUPBPKFSA-N 0 0 472.610 6.833 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2CC)cc1 ZINC000252601407 570085201 /nfs/dbraw/zinc/08/52/01/570085201.db2.gz DZYSRSIOCYOJBG-NARSBJQYSA-N 0 0 459.615 6.425 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(sc3nc(NN=Cc4ccc(F)cc4)n(-c4ccccc4)c(=O)c23)C1 ZINC000252602455 570085209 /nfs/dbraw/zinc/08/52/09/570085209.db2.gz FIOAYULSOWEPRO-GOSISDBHSA-N 0 0 474.605 6.183 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc(OC)c1OC ZINC000252603202 570085214 /nfs/dbraw/zinc/08/52/14/570085214.db2.gz FOQSUTJVWBATRK-CLHPWSKPSA-N 0 0 474.582 6.138 50 30 JKEARN Clc1ccccc1-c1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)o1 ZINC000252602955 570085215 /nfs/dbraw/zinc/08/52/15/570085215.db2.gz FMXKFJFONBKMMO-UHFFFAOYSA-N 0 0 465.989 5.212 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccccc1 ZINC000252603783 570085321 /nfs/dbraw/zinc/08/53/21/570085321.db2.gz FTTHLQAMCFLSNO-LGSKZASQSA-N 0 0 468.553 7.511 50 30 JKEARN O=C(CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F ZINC000252603933 570085329 /nfs/dbraw/zinc/08/53/29/570085329.db2.gz FUXWSEUPHKCISH-HXUWFJFHSA-N 0 0 469.488 5.870 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccccc1 ZINC000252603781 570085365 /nfs/dbraw/zinc/08/53/65/570085365.db2.gz FTTHLQAMCFLSNO-HSAHHWRSSA-N 0 0 468.553 7.511 50 30 JKEARN Cc1ccc2oc(-c3ccc(Br)c(N=Cc4cc5c(cc4Cl)OCO5)c3)nc2c1 ZINC000252604310 570085374 /nfs/dbraw/zinc/08/53/74/570085374.db2.gz FYPNQJOFJSSFKG-UHFFFAOYSA-N 0 0 469.722 6.698 50 30 JKEARN COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)c(OC)c1 ZINC000252604871 570085475 /nfs/dbraw/zinc/08/54/75/570085475.db2.gz GESALERPWQKIMG-CSMSQXLJSA-N 0 0 483.593 6.032 50 30 JKEARN Cc1ccc(Cl)cc1N=C1c2ccccc2N(CN2CCC(Cc3ccccc3)CC2)C1=O ZINC000252608113 570085713 /nfs/dbraw/zinc/08/57/13/570085713.db2.gz HGOXUXHBGJQPOI-UHFFFAOYSA-N 0 0 458.005 6.028 50 30 JKEARN C=CCc1cc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)cc(OCC)c1OC ZINC000252607563 570085717 /nfs/dbraw/zinc/08/57/17/570085717.db2.gz HCJPVYJWAKRURS-IYAWTGHFSA-N 0 0 452.576 5.073 50 30 JKEARN COc1ccc(-c2nc3cc(N=Cc4cc5c(cc4Br)OCO5)ccc3o2)cc1 ZINC000252609552 570085851 /nfs/dbraw/zinc/08/58/51/570085851.db2.gz HUKDFIRKQAPXHL-UHFFFAOYSA-N 0 0 451.276 5.745 50 30 JKEARN Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3ccc(N=Cc4ccccc4O)cc3s2)c(C)c1 ZINC000252609564 570085907 /nfs/dbraw/zinc/08/59/07/570085907.db2.gz HUWKCGMEFKBWSA-SFHVURJKSA-N 0 0 475.639 6.797 50 30 JKEARN Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc(N=Cc4ccccc4O)cc3s2)c(C)c1 ZINC000252609563 570085940 /nfs/dbraw/zinc/08/59/40/570085940.db2.gz HUWKCGMEFKBWSA-GOSISDBHSA-N 0 0 475.639 6.797 50 30 JKEARN CCCCCOc1ccccc1/C=C1/SC(=Nc2cccc(C)c2C)N(c2cccc(C)c2C)C1=O ZINC000252610834 570086001 /nfs/dbraw/zinc/08/60/01/570086001.db2.gz IEBDYWQQLHORAQ-QETSVTLESA-N 0 0 498.692 8.298 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=Nc1ccc(C)c(C)c1 ZINC000252610075 570086046 /nfs/dbraw/zinc/08/60/46/570086046.db2.gz HYXVQIPZUMGUIL-NEGKTLQESA-N 0 0 497.620 6.387 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccccc1CC ZINC000252610885 570086111 /nfs/dbraw/zinc/08/61/11/570086111.db2.gz IFKZHGLLENXPLV-RTHQEFLWSA-N 0 0 491.012 7.002 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(C)c2)SC1=Nc1ccc(Cl)cc1C(F)(F)F ZINC000252611697 570086125 /nfs/dbraw/zinc/08/61/25/570086125.db2.gz ILSINODHJVIBOF-LJQANCHMSA-N 0 0 495.954 6.122 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccc(Br)cc3)n2)cc1OC ZINC000252611927 570086200 /nfs/dbraw/zinc/08/62/00/570086200.db2.gz IOMVWZQYWXFYAP-UHFFFAOYSA-N 0 0 489.373 6.036 50 30 JKEARN O=C1/C(=C\c2c[nH]c3ccccc23)SC(=Nc2ccccc2)N1CCc1c[nH]c2ccccc12 ZINC000252612751 570086227 /nfs/dbraw/zinc/08/62/27/570086227.db2.gz IVNLVIYMHYDBJT-GAYSSDBSSA-N 0 0 462.578 6.496 50 30 JKEARN CCCN(CCC)c1ccc(/C=C2\SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1 ZINC000252612921 570086284 /nfs/dbraw/zinc/08/62/84/570086284.db2.gz IXDIFFSPZSNFMA-QYTBTPMCSA-N 0 0 483.681 7.738 50 30 JKEARN COc1cc(Cl)cc(/C=C2/SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)c1O ZINC000252612478 570086302 /nfs/dbraw/zinc/08/63/02/570086302.db2.gz IUEHLRSOUNXVQW-CVFAJBOZSA-N 0 0 464.974 6.480 50 30 JKEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1ccc(Br)cc1 ZINC000252612465 570086336 /nfs/dbraw/zinc/08/63/36/570086336.db2.gz IUBGAYCMJOKRSU-OAHLLOKOSA-N 0 0 486.313 5.058 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)SC1=Nc1ccc(C)c(Cl)c1 ZINC000252614422 570086417 /nfs/dbraw/zinc/08/64/17/570086417.db2.gz JJAFMDRGIXDCEZ-LJQANCHMSA-N 0 0 478.401 5.457 50 30 JKEARN Cc1cccc(C)c1N=C1N=C(SCC(N)=O)N(c2cccc(Cl)c2)C12CCCCC2 ZINC000252613746 570086412 /nfs/dbraw/zinc/08/64/12/570086412.db2.gz JDPGMCDESJUNRO-UHFFFAOYSA-N 0 0 455.027 5.784 50 30 JKEARN COc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000252613415 570086415 /nfs/dbraw/zinc/08/64/15/570086415.db2.gz JAYRQVZNTQFWBD-YOIRLTMBSA-N 0 0 493.426 6.883 50 30 JKEARN FC(F)(F)c1cc(N=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc(C(F)(F)F)c1 ZINC000252615151 570086494 /nfs/dbraw/zinc/08/64/94/570086494.db2.gz JPTJBGZIRLXXKV-UHFFFAOYSA-N 0 0 492.246 8.361 50 30 JKEARN Cc1cc(-c2ccc(C=Nc3ccc4c(c3)C(=O)Nc3ccccc3O4)o2)c([N+](=O)[O-])cc1C ZINC000252616150 570086502 /nfs/dbraw/zinc/08/65/02/570086502.db2.gz JXZWRAHCNIKGRZ-UHFFFAOYSA-N 0 0 453.454 6.580 50 30 JKEARN CC(N=Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1)c1ccc(Br)cc1 ZINC000252615641 570086575 /nfs/dbraw/zinc/08/65/75/570086575.db2.gz JUEGPEYKPHUMHW-UHFFFAOYSA-N 0 0 482.834 7.729 50 30 JKEARN COc1ccc(NC(C)=C2C(=Nc3nc4ccccc4o3)SN=C2C(F)(F)F)cc1OC ZINC000252617071 570086656 /nfs/dbraw/zinc/08/66/56/570086656.db2.gz KLSWFTTUUQUMQE-IXDZYKJXSA-N 0 0 462.453 5.926 50 30 JKEARN CCN1c2ccccc2/C(=C2\SC(=Nc3c(C)cccc3C)N(c3c(C)cccc3C)C2=O)C1=O ZINC000252617128 570086676 /nfs/dbraw/zinc/08/66/76/570086676.db2.gz KMUHVTRCAAQCQL-SUMDOUPMSA-N 0 0 481.621 6.466 50 30 JKEARN O=C1/C(=C\c2coc(-c3cccc(C(F)(F)F)c3)c2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252617398 570086731 /nfs/dbraw/zinc/08/67/31/570086731.db2.gz KRYRBTGJBFRYMY-UBBBQWGTSA-N 0 0 490.506 7.774 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C/C(=C\c1ccc(-c3cccc(Cl)c3)o1)C2=O ZINC000252617375 570086813 /nfs/dbraw/zinc/08/68/13/570086813.db2.gz KRKZQUNPYMHJMV-XNTSCLFFSA-N 0 0 463.061 8.595 50 30 JKEARN COc1ccc(C=Nc2ccccc2-c2ccccc2N=Cc2ccc(OC)c(OC)c2)cc1OC ZINC000252617924 570086848 /nfs/dbraw/zinc/08/68/48/570086848.db2.gz LBJZBNISWVGOFG-UHFFFAOYSA-N 0 0 480.564 6.889 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OC ZINC000252617705 570086863 /nfs/dbraw/zinc/08/68/63/570086863.db2.gz KYQDJJRMQPYWON-BTWTVLLVSA-N 0 0 467.772 5.354 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2CC)cc1 ZINC000252618180 570086869 /nfs/dbraw/zinc/08/68/69/570086869.db2.gz LEQZPTOJYGLAIV-KGXUUABDSA-N 0 0 462.531 5.408 50 30 JKEARN COc1ccc(Br)cc1/C=C1/SC(=Nc2ccccc2)N(c2ccccc2)C1=O ZINC000252618456 570086898 /nfs/dbraw/zinc/08/68/98/570086898.db2.gz LHAFJPYJKZCATN-PYYWQZPNSA-N 0 0 465.372 6.266 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=Nc2ccccc2)N1c1ccccc1 ZINC000252617708 570086909 /nfs/dbraw/zinc/08/69/09/570086909.db2.gz KYQLUVBWCBCUMF-YMTOHSTDSA-N 0 0 491.399 8.062 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1C=NN=C1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000252618100 570086920 /nfs/dbraw/zinc/08/69/20/570086920.db2.gz LDTJLMXPRPQLOJ-LLYIKPLPSA-N 0 0 466.629 6.526 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1C=NN=C1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C ZINC000252618103 570086939 /nfs/dbraw/zinc/08/69/39/570086939.db2.gz LDTJLMXPRPQLOJ-XLGZKVCWSA-N 0 0 466.629 6.526 50 30 JKEARN O=C(Oc1cc(Cl)ccc1Cl)c1ccc(C=Nc2cccc(-c3nc4ccccc4o3)c2)cc1 ZINC000252618905 570087038 /nfs/dbraw/zinc/08/70/38/570087038.db2.gz LKRKOLJZFJFFKT-UHFFFAOYSA-N 0 0 487.342 7.771 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc(OC)c1O ZINC000252620008 570087045 /nfs/dbraw/zinc/08/70/45/570087045.db2.gz LVYGNADDXRSGPQ-SMQJIGSPSA-N 0 0 460.555 5.835 50 30 JKEARN CC(C)(C)c1ccc(-c2nc3cc(N=Cc4ccc(-c5ccccc5Cl)o4)ccc3o2)cc1 ZINC000252619836 570087068 /nfs/dbraw/zinc/08/70/68/570087068.db2.gz LSRCPKPLPJOYTD-UHFFFAOYSA-N 0 0 454.957 8.456 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C/c2cccc(Cl)c2Cl)C(=O)N1c1ccccc1 ZINC000252620714 570087177 /nfs/dbraw/zinc/08/71/77/570087177.db2.gz MKKBZVJPNSYHSE-KXYLLZDBSA-N 0 0 453.394 7.419 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000252620304 570087186 /nfs/dbraw/zinc/08/71/86/570087186.db2.gz MBMFFXNFAAVKQV-OORCVBGGSA-N 0 0 487.021 6.326 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2cccc(Cl)c2Cl)C(=O)N1c1ccccc1CC ZINC000252620588 570087198 /nfs/dbraw/zinc/08/71/98/570087198.db2.gz MHIGHFWKUVYYOT-AQQGHWPGSA-N 0 0 481.448 7.927 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2ccc(N(CC)CC)cc2)C(=O)N1c1ccccc1CC ZINC000252621155 570087274 /nfs/dbraw/zinc/08/72/74/570087274.db2.gz MUBOSKIINMKORN-XJXXZGNXSA-N 0 0 483.681 7.466 50 30 JKEARN CN(C)C(=S)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccc([N+](=O)[O-])cc1 ZINC000252620929 570087280 /nfs/dbraw/zinc/08/72/80/570087280.db2.gz MPICYEOTAFJEMR-UHFFFAOYSA-N 0 0 488.598 5.811 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](c3cccs3)N4)sc2C1 ZINC000252621079 570087300 /nfs/dbraw/zinc/08/73/00/570087300.db2.gz MSIZTRMQVLIBOT-VZSAFFHGSA-N 0 0 491.564 5.915 50 30 JKEARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000252620757 570087311 /nfs/dbraw/zinc/08/73/11/570087311.db2.gz MLPGAKGZEUFMJF-PERKRYKHSA-N 0 0 468.510 5.323 50 30 JKEARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000252620759 570087318 /nfs/dbraw/zinc/08/73/18/570087318.db2.gz MLPGAKGZEUFMJF-ZWDAVXSWSA-N 0 0 468.510 5.323 50 30 JKEARN C=C[C@](C)(CC[C@@H]1[C@](C)(OC(C)=O)C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]12C)OC(C)=O ZINC000252621200 570087326 /nfs/dbraw/zinc/08/73/26/570087326.db2.gz MVDHXJJRAHSUOY-SQRMQMBQSA-N 0 0 450.616 5.380 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1ccc(C)cc1C ZINC000252620769 570087331 /nfs/dbraw/zinc/08/73/31/570087331.db2.gz MLQMYLNNZQRAJS-SEYIQKDNSA-N 0 0 453.633 6.086 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252621518 570087394 /nfs/dbraw/zinc/08/73/94/570087394.db2.gz NAJFREIQNIKHNT-AEVKUXSFSA-N 0 0 464.993 7.413 50 30 JKEARN CCOc1ccccc1C=Nc1ccc(-c2ccc(N=Cc3ccccc3OCC)c(C)c2)cc1C ZINC000252622036 570087400 /nfs/dbraw/zinc/08/74/00/570087400.db2.gz NNGDBTWHZWHSRW-UHFFFAOYSA-N 0 0 476.620 8.269 50 30 JKEARN CCOc1cc(C)c(/C=C2/SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1C(C)C ZINC000252621677 570087465 /nfs/dbraw/zinc/08/74/65/570087465.db2.gz NEMBKGSOEYYUOK-FOQODDTFSA-N 0 0 460.599 6.914 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3ccc(N(CC)CC)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252622436 570087582 /nfs/dbraw/zinc/08/75/82/570087582.db2.gz NVFOBXJBLULTIV-QYTBTPMCSA-N 0 0 483.681 7.466 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=O)N2C)cc1 ZINC000252623191 570087678 /nfs/dbraw/zinc/08/76/78/570087678.db2.gz OLZUSEGQBHQMLL-KAJIUBQISA-N 0 0 477.561 5.644 50 30 JKEARN Cc1ccc(N=C2C(=S)N(c3ccc(C)cc3)C(=N)N2N=Cc2ccc3c(c2)OCO3)cc1 ZINC000252622950 570087685 /nfs/dbraw/zinc/08/76/85/570087685.db2.gz OGKBOVRRLWAICC-UHFFFAOYSA-N 0 0 455.543 5.181 50 30 JKEARN CCC(N=Nc1nc(-c2ccc(I)cc2)cs1)c1ccc(Cl)cc1 ZINC000252623586 570087815 /nfs/dbraw/zinc/08/78/15/570087815.db2.gz OUUQWMMZMJPQQJ-UHFFFAOYSA-N 0 0 467.763 6.294 50 30 JKEARN CC(C)(C)[C@@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C\c3ccccc3O)[C@@H]2C1 ZINC000252623406 570087833 /nfs/dbraw/zinc/08/78/33/570087833.db2.gz OQKCDFWHWJHSTC-POBILLCOSA-N 0 0 482.624 6.928 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(CC)C2=O)cc(I)c1O ZINC000252624231 570087945 /nfs/dbraw/zinc/08/79/45/570087945.db2.gz PJQSCFLLRCZOPU-UBLAJHMLSA-N 0 0 494.354 5.019 50 30 JKEARN CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)SC1=Nc1cccc2ccccc21 ZINC000252624237 570088044 /nfs/dbraw/zinc/08/80/44/570088044.db2.gz 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COc1ccc2ccccc2c1/C=C1/SC(=Nc2ccccc2C)N(c2ccccc2C)C1=O ZINC000252625499 570088297 /nfs/dbraw/zinc/08/82/97/570088297.db2.gz QLKJMAMIGOIFPU-MLEXBIOWSA-N 0 0 464.590 7.274 50 30 JKEARN O=C1/C(=C\c2ccc(Cl)c(Cl)c2)SC(=S)N1N=Cc1ccc(Cl)c(Cl)c1 ZINC000252625508 570088301 /nfs/dbraw/zinc/08/83/01/570088301.db2.gz QLNRPUOTMYCBMV-GZDLLNAESA-N 0 0 462.210 6.536 50 30 JKEARN COc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000252626285 570088381 /nfs/dbraw/zinc/08/83/81/570088381.db2.gz QZTSQVSCBYRBDT-MBTIHVDPSA-N 0 0 452.482 5.791 50 30 JKEARN Cc1c(/C=C2\SC(=Nc3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000252625671 570088387 /nfs/dbraw/zinc/08/83/87/570088387.db2.gz QOTBDUWJYCQPDI-YHEUAIPESA-N 0 0 494.620 5.910 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3ccccc3OCc3ccccc3C#N)C(=O)N2CC)cc1 ZINC000252626317 570088426 /nfs/dbraw/zinc/08/84/26/570088426.db2.gz RALKVNMDWGBCFD-ZHWKOZAQSA-N 0 0 483.593 6.160 50 30 JKEARN CCCCCCCOc1ccc(C=NNC(=S)NCc2ccc(OCC(C)C)cc2)cc1 ZINC000252626929 570088540 /nfs/dbraw/zinc/08/85/40/570088540.db2.gz RIKOXVIDTFNMTR-UHFFFAOYSA-N 0 0 455.668 6.069 50 30 JKEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000252626829 570088541 /nfs/dbraw/zinc/08/85/41/570088541.db2.gz RGLRUKMWQYTQEV-NARSBJQYSA-N 0 0 497.532 6.672 50 30 JKEARN COc1ccc(N=CC2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@@H]2c2ccccc2)cc1 ZINC000252627072 570088574 /nfs/dbraw/zinc/08/85/74/570088574.db2.gz RLKCOFATWOWYTG-PMERELPUSA-N 0 0 477.560 7.051 50 30 JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CC[C@@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@H]32)C1 ZINC000252627460 570088662 /nfs/dbraw/zinc/08/86/62/570088662.db2.gz RUUXMVUZYYEGSV-BVLYJJDASA-N 0 0 450.575 5.286 50 30 JKEARN CCCCCCCCCCCCCCCCCCNc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000252627566 570088673 /nfs/dbraw/zinc/08/86/73/570088673.db2.gz RXBZEYHTOXGBMM-UHFFFAOYSA-N 0 0 494.724 10.684 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000252628026 570088759 /nfs/dbraw/zinc/08/87/59/570088759.db2.gz SGSHNXLZODTABK-UHFFFAOYSA-N 0 0 488.939 5.983 50 30 JKEARN CCCCOc1ccc(C(=O)Nc2nnc(N=Cc3ccc(Br)s3)s2)cc1 ZINC000252628342 570088942 /nfs/dbraw/zinc/08/89/42/570088942.db2.gz SOAIPMFDMCQJBM-UHFFFAOYSA-N 0 0 465.398 5.544 50 30 JKEARN Cc1cc2c(c(C)c1)NC(=O)/C2=C1/SC(=Nc2ccccc2C)N(c2ccccc2C)C1=O ZINC000252628950 570089012 /nfs/dbraw/zinc/08/90/12/570089012.db2.gz TVJDHZYFWBIZPO-FIKRVMNESA-N 0 0 453.567 6.051 50 30 JKEARN O=c1c2c3c(sc2ncn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)CCCC3 ZINC000252629228 570089044 /nfs/dbraw/zinc/08/90/44/570089044.db2.gz UBRDYGLGHCCJIW-UHFFFAOYSA-N 0 0 454.895 5.041 50 30 JKEARN COc1cc(C=NN=C(c2ccccc2)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252628963 570089048 /nfs/dbraw/zinc/08/90/48/570089048.db2.gz TVQOCNCHCKSVTL-UHFFFAOYSA-N 0 0 496.479 6.175 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252629240 570089053 /nfs/dbraw/zinc/08/90/53/570089053.db2.gz 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CC(C=CN=Nc1nc(Nc2cccc3ccccc32)nc(N2CCOCC2)n1)c1ccccc1 ZINC000252629985 570089195 /nfs/dbraw/zinc/08/91/95/570089195.db2.gz URUVQIBFPCFDSB-MLXBJGBRSA-N 0 0 465.561 5.106 50 30 JKEARN COc1cc(Cl)cc(/C=C2/SC(=Nc3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c1O ZINC000252630341 570089255 /nfs/dbraw/zinc/08/92/55/570089255.db2.gz UZQLKRSZLNRJCH-VHKQKKMJSA-N 0 0 493.028 7.096 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C2\C(=O)Nc3ccc(F)cc32)C(=O)N1c1c(C)cccc1C ZINC000252630487 570089273 /nfs/dbraw/zinc/08/92/73/570089273.db2.gz VAOWXDZBUIJABM-RXLHVPBGSA-N 0 0 471.557 6.190 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)SC1=Nc1cccc2ccccc21 ZINC000252630460 570089296 /nfs/dbraw/zinc/08/92/96/570089296.db2.gz VACJDBAQCNQUHU-OAQYLSRUSA-N 0 0 484.408 6.293 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)SC1=Nc1ccccc1Br ZINC000252630205 570089303 /nfs/dbraw/zinc/08/93/03/570089303.db2.gz UWZQLHCMEDQFIY-IBGZPJMESA-N 0 0 472.408 5.212 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)SC1=Nc1cccc2ccccc21 ZINC000252630459 570089305 /nfs/dbraw/zinc/08/93/05/570089305.db2.gz VACJDBAQCNQUHU-NRFANRHFSA-N 0 0 484.408 6.293 50 30 JKEARN COc1cc(OC)c(/C=C2\SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000252631048 570089395 /nfs/dbraw/zinc/08/93/95/570089395.db2.gz VHEBCKRGLVYDCW-MNAJPBKWSA-N 0 0 482.508 5.799 50 30 JKEARN COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1c(Cl)cccc1Cl ZINC000252630720 570089420 /nfs/dbraw/zinc/08/94/20/570089420.db2.gz VEAYRXUSFIDUFF-UHFFFAOYSA-N 0 0 479.385 5.202 50 30 JKEARN O=C(Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1)c1ccccc1 ZINC000252631386 570089407 /nfs/dbraw/zinc/08/94/07/570089407.db2.gz VKMVCXRQIKBCKZ-UHFFFAOYSA-N 0 0 493.571 5.271 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)SC1=Nc1c(C)cccc1C ZINC000252634050 570089615 /nfs/dbraw/zinc/08/96/15/570089615.db2.gz WJURAYLRODRELH-GOSISDBHSA-N 0 0 462.402 5.757 50 30 JKEARN C=CCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2N=C(C)c2ccc(Cl)cc2)cc1OC ZINC000252633986 570089638 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CCOc1ccc(N=C2S/C(=C/c3cc(Br)ccc3OCC)C(=O)N2CC)cc1 ZINC000252636533 570090040 /nfs/dbraw/zinc/09/00/40/570090040.db2.gz XJRLDIXLOUYTIL-KAWQFOENSA-N 0 0 475.408 5.870 50 30 JKEARN Cc1nn(-c2ccccc2)c(N=Cc2cc(Br)ccc2O)c1-c1ccc(Cl)cc1 ZINC000252637369 570090099 /nfs/dbraw/zinc/09/00/99/570090099.db2.gz XSJZNJWKJLXGAS-UHFFFAOYSA-N 0 0 466.766 6.720 50 30 JKEARN CN1c2cc(Cl)ccc2S/C1=C1\SC(=Nc2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000252638534 570090188 /nfs/dbraw/zinc/09/01/88/570090188.db2.gz YDUNYPDBYHMQDE-LEXHRDEDSA-N 0 0 484.433 7.172 50 30 JKEARN C=CCN1C(=O)/C(=C2\C=Cc3cc(C)ccc3N2CC)SC1=Nc1ccc(Cl)c(Cl)c1 ZINC000252639319 570090228 /nfs/dbraw/zinc/09/02/28/570090228.db2.gz YJFJCCDIBXNOPG-HNELTYRGSA-N 0 0 470.425 6.816 50 30 JKEARN Cc1ccc(N=C2S/C(=C3\c4cc([N+](=O)[O-])ccc4N(C)C3=O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252639268 570090244 /nfs/dbraw/zinc/09/02/44/570090244.db2.gz YIVZOTBPVAFHGJ-OHHJCTMOSA-N 0 0 484.537 5.367 50 30 JKEARN CC(=O)C(N=Nc1ccccc1)=C(C)NCCCCCNC(C)=C(N=Nc1ccccc1)C(C)=O ZINC000252639777 570090326 /nfs/dbraw/zinc/09/03/26/570090326.db2.gz YNOVIANJADGJGL-UCQUANOUSA-N 0 0 474.609 5.193 50 30 JKEARN O=[N+]([O-])c1cccc(CC=CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 ZINC000252640435 570090358 /nfs/dbraw/zinc/09/03/58/570090358.db2.gz YTVVIBHKUDGXEL-LKDVRJQNSA-N 0 0 452.478 5.378 50 30 JKEARN CCOC(=O)c1c(N=Cc2ccc(OC)c(I)c2)sc2c1CCCC2 ZINC000252640426 570090369 /nfs/dbraw/zinc/09/03/69/570090369.db2.gz YTOWATAKIMAHHH-UHFFFAOYSA-N 0 0 469.344 5.167 50 30 JKEARN COc1ccc(-c2nc3cc(C)ccc3o2)cc1N=Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000252641058 570090388 /nfs/dbraw/zinc/09/03/88/570090388.db2.gz YYWIWSPRKPTLJB-UHFFFAOYSA-N 0 0 466.291 6.233 50 30 JKEARN CCOc1ccc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000252641150 570090397 /nfs/dbraw/zinc/09/03/97/570090397.db2.gz ZAKOSCQLAXPDQN-AEALBBRZSA-N 0 0 456.611 7.128 50 30 JKEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C(=Nc3ccccc3)S2)c1 ZINC000252641365 570090442 /nfs/dbraw/zinc/09/04/42/570090442.db2.gz 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CCOC(=O)c1c(N=Cc2cc(Cc3ccccc3)cc(Br)c2O)sc2c1CCCC2 ZINC000252642492 570090597 /nfs/dbraw/zinc/09/05/97/570090597.db2.gz ZMFBMILNIMSNTI-UHFFFAOYSA-N 0 0 498.442 6.613 50 30 JKEARN COCCN1C(=O)/C(=C\c2cccn2-c2ccc(Br)cc2)SC1=Nc1ccccc1 ZINC000252643330 570090648 /nfs/dbraw/zinc/09/06/48/570090648.db2.gz ZUIKHOKSZMRPIC-LIKMOULWSA-N 0 0 482.403 5.490 50 30 JKEARN COCCN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)SC1=Nc1ccccc1 ZINC000252643333 570090680 /nfs/dbraw/zinc/09/06/80/570090680.db2.gz ZUIKHOKSZMRPIC-QWKKMKHHSA-N 0 0 482.403 5.490 50 30 JKEARN COc1ccc(/C=C/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000252643857 570090710 /nfs/dbraw/zinc/09/07/10/570090710.db2.gz ZXVLRQGGFVXVOY-SWOBUWFVSA-N 0 0 468.622 7.294 50 30 JKEARN CCN1C(=O)/C(=C2\C=Cc3cc(C)ccc3N2CC)OC1=Nc1ccc(Oc2ccccc2)cc1 ZINC000252642937 570090714 /nfs/dbraw/zinc/09/07/14/570090714.db2.gz ZRKNCTMHTFQEEG-LUTOOKDLSA-N 0 0 465.553 6.418 50 30 JKEARN COc1ccc(C=Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)c2c(OC)cccc12 ZINC000252643863 570090770 /nfs/dbraw/zinc/09/07/70/570090770.db2.gz ZYBWDQSMMZJFFG-UHFFFAOYSA-N 0 0 455.945 6.659 50 30 JKEARN CCCN1c2ccccc2/C(=C2/SC(=Nc3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)C1=O ZINC000252643860 570090780 /nfs/dbraw/zinc/09/07/80/570090780.db2.gz ZXXSKWLENKWILK-QTNGVTNOSA-N 0 0 495.648 6.747 50 30 JKEARN COc1cc(Br)cc(C=Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)c1O ZINC000252644128 570090786 /nfs/dbraw/zinc/09/07/86/570090786.db2.gz ZZRHBNAOQBUWSL-UHFFFAOYSA-N 0 0 453.292 5.736 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c(C)c1 ZINC000252669426 570091645 /nfs/dbraw/zinc/09/16/45/570091645.db2.gz HMMIPAXOFCSIGN-UHFFFAOYSA-N 0 0 490.588 5.183 50 30 JKEARN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000252679645 570094284 /nfs/dbraw/zinc/09/42/84/570094284.db2.gz PPCBNQNNGKVDBA-NEORWOPRSA-N 0 0 477.649 5.238 50 30 biogenic JKEARN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679691 570094306 /nfs/dbraw/zinc/09/43/06/570094306.db2.gz QABLZIUPUILGKC-VGFYBFODSA-N 0 0 494.676 5.137 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)NCc1ccco1 ZINC000252694118 570094716 /nfs/dbraw/zinc/09/47/16/570094716.db2.gz IBTWFPWBAGAKIM-WUIGYTNCSA-N 0 0 467.606 5.120 50 30 biogenic JKEARN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(O)C[C@H]4C(=O)O[C@H]5C[C@]6(C)CCCC(=C)[C@H]6C[C@@H]45)[C@@H]3C[C@@H]12 ZINC000252694605 570094814 /nfs/dbraw/zinc/09/48/14/570094814.db2.gz NHSAUJHOEYLNKH-IUGHYFLZSA-N 0 0 497.676 5.306 50 30 biogenic JKEARN COc1cc(/C=C2\C[C@@H](C)C/C(=C/c3ccc(OC(C)C)c(OC)c3)C2=O)ccc1OC(C)C ZINC000253388560 570095502 /nfs/dbraw/zinc/09/55/02/570095502.db2.gz RKDPFEHIFSFLFX-GTULOHJVSA-N 0 0 464.602 6.744 50 30 JKEARN C=C(C)COc1ccc([C@H]2CC(=O)Oc3c4c(cc(C)c32)oc(=O)cc4-c2ccccc2)cc1OC ZINC000253399652 570096391 /nfs/dbraw/zinc/09/63/91/570096391.db2.gz DEFQABIKCAYLGG-JOCHJYFZSA-N 0 0 482.532 6.173 50 30 biogenic JKEARN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3c4c(cc(C)c32)oc(=O)cc4-c2ccccc2)cc1OC ZINC000253399655 570096437 /nfs/dbraw/zinc/09/64/37/570096437.db2.gz DEFQABIKCAYLGG-QFIPXVFZSA-N 0 0 482.532 6.173 50 30 biogenic JKEARN CC(=O)O[C@]1(C#C[C@]2(OC(C)=O)C[C@H](C)S[C@@H]3CCCC[C@@H]32)C[C@H](C)S[C@@H]2CCCC[C@H]21 ZINC000253489421 570100108 /nfs/dbraw/zinc/10/01/08/570100108.db2.gz FELDDAOYJBZONA-URHKNMPWSA-N 0 0 478.720 5.762 50 30 JKEARN CC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O ZINC000253498131 570100503 /nfs/dbraw/zinc/10/05/03/570100503.db2.gz SHGJAPHTPAAVEC-URGMOTSCSA-N 0 0 453.667 5.214 50 30 JKEARN CC(=O)NC[C@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O ZINC000253498104 570100511 /nfs/dbraw/zinc/10/05/11/570100511.db2.gz KESBUZBXJMXUNA-ZFMBNBQVSA-N 0 0 495.704 5.785 50 30 JKEARN CC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@H](C)C1=O ZINC000253498101 570100546 /nfs/dbraw/zinc/10/05/46/570100546.db2.gz KESBUZBXJMXUNA-BYCVVXJESA-N 0 0 495.704 5.785 50 30 JKEARN CC(=O)NC[C@@H](C)CC1=C2C[C@@H]3[C@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2[C@@H](C)C1=O ZINC000253498102 570100554 /nfs/dbraw/zinc/10/05/54/570100554.db2.gz KESBUZBXJMXUNA-LISZYMNYSA-N 0 0 495.704 5.785 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253498750 570100713 /nfs/dbraw/zinc/10/07/13/570100713.db2.gz PNDHMMQVMNVWPV-TZXULJSLSA-N 0 0 484.765 7.568 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000253499601 570100970 /nfs/dbraw/zinc/10/09/70/570100970.db2.gz LCYUMJIXWCZITH-CZHDVASXSA-N 0 0 468.726 7.934 50 30 biogenic JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499883 570101084 /nfs/dbraw/zinc/10/10/84/570101084.db2.gz QOSWRJIBJZXASV-IPSSDBOJSA-N 0 0 496.698 9.180 50 30 biogenic JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000253500051 570101242 /nfs/dbraw/zinc/10/12/42/570101242.db2.gz VHSUWQHYYVDVEW-HFEMEIFLSA-N 0 0 486.674 5.963 50 30 biogenic JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](OS(=O)(=O)c5ccc(C)cc5)[C@@]4(C)CC[C@H]32)C1 ZINC000253500054 570101258 /nfs/dbraw/zinc/10/12/58/570101258.db2.gz VHSUWQHYYVDVEW-VHGBUUPVSA-N 0 0 486.674 5.963 50 30 biogenic JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](SC(=O)CC)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253500225 570101347 /nfs/dbraw/zinc/10/13/47/570101347.db2.gz ZTCKLNAEULJWDY-JLBBSQKUSA-N 0 0 460.812 9.434 50 30 biogenic JKEARN COc1cc(/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)cc2c1OCO2 ZINC000253528719 570102791 /nfs/dbraw/zinc/10/27/91/570102791.db2.gz IVXZBYUDBRZPHL-VEWMWCJZSA-N 0 0 450.575 5.310 50 30 JKEARN CCCCCCCCCCC[C@H](C[C@@H]1OC[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O ZINC000253529920 570102866 /nfs/dbraw/zinc/10/28/66/570102866.db2.gz JILNSEQYEHCRJU-VIJSPRBVSA-N 0 0 481.762 7.355 50 30 JKEARN Cc1cc2nc(-c3cc(NC=c4c(C)c(C#N)c5nc6ccccc6n5c4=O)ccc3O)oc2c(C)c1 ZINC000253531712 570103074 /nfs/dbraw/zinc/10/30/74/570103074.db2.gz XYPIBHMUKQUKMU-UHFFFAOYSA-N 0 0 487.519 6.254 50 30 JKEARN CCCCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000253531519 570103107 /nfs/dbraw/zinc/10/31/07/570103107.db2.gz GRYYESVEYGGUEN-ZTVDTPAGSA-N 0 0 464.614 5.478 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253532431 570103173 /nfs/dbraw/zinc/10/31/73/570103173.db2.gz SWKQXKCKMLECFJ-DAIKYSGQSA-N 0 0 456.755 8.391 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253532433 570103175 /nfs/dbraw/zinc/10/31/75/570103175.db2.gz SWKQXKCKMLECFJ-LLBMXGEXSA-N 0 0 456.755 8.391 50 30 JKEARN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533461 570103318 /nfs/dbraw/zinc/10/33/18/570103318.db2.gz KWAQHRNDGOWNGW-TZWVDHRBSA-N 0 0 488.672 5.045 50 30 biogenic JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533658 570103323 /nfs/dbraw/zinc/10/33/23/570103323.db2.gz PDMSRLCGHWRZSD-UBJJLWHUSA-N 0 0 477.649 5.238 50 30 biogenic JKEARN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533304 570103341 /nfs/dbraw/zinc/10/33/41/570103341.db2.gz FVYCOTAPXWJMBP-LIWSQHHOSA-N 0 0 492.635 5.142 50 30 biogenic JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)COC(=O)CCc1ccccc1 ZINC000253534222 570103554 /nfs/dbraw/zinc/10/35/54/570103554.db2.gz WPQKMAWYKDSBAX-SQQJWEFFSA-N 0 0 462.630 5.880 50 30 JKEARN CC(C)[C@@H]1CC[C@@]2(C#N)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)[C@H](C)C[C@@]43C)[C@@H]12 ZINC000253609823 570104632 /nfs/dbraw/zinc/10/46/32/570104632.db2.gz ZFEOXZZUGSBRCR-VXDGLWNPSA-N 0 0 451.739 8.063 50 30 JKEARN CCOC(=O)O[C@@H]1CC[C@]2(C)C3=CC(=O)[C@@]4(C)[C@H](CC[C@H]4[C@H](C)CCC(=O)OC)[C@H]3CC[C@@H]2C1 ZINC000257347585 570152192 /nfs/dbraw/zinc/15/21/92/570152192.db2.gz LTOKGLVQQWOVDK-DCZGOETNSA-N 0 0 474.638 5.875 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@@]34C)[C@H]1C/C(=C\c1ccccc1)C2=O ZINC000257347799 570152228 /nfs/dbraw/zinc/15/22/28/570152228.db2.gz VBDGTKHVZRWMGC-DRWFLETJSA-N 0 0 462.674 7.204 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H]4O[C@]432)C1 ZINC000257348227 570152377 /nfs/dbraw/zinc/15/23/77/570152377.db2.gz CLDBIVHADHSZEF-JSNQQPTCSA-N 0 0 458.727 7.417 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccccc5)C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257348263 570152507 /nfs/dbraw/zinc/15/25/07/570152507.db2.gz CZSQDAUGKJEDCI-XUKLLGOSSA-N 0 0 474.773 9.370 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@]34O[C@@H]3C[C@]3(C)[C@@H](CC[C@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C4=CC[C@@]2(O)C1 ZINC000257348778 570152545 /nfs/dbraw/zinc/15/25/45/570152545.db2.gz ISNIOROLAGBPRX-WZYMRWNTSA-N 0 0 470.694 6.228 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257348562 570152549 /nfs/dbraw/zinc/15/25/49/570152549.db2.gz GZAQNXZLFPMULH-AYTCGVBPSA-N 0 0 482.771 6.567 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@]34O[C@@H]3C[C@@]3(C)[C@@H](CC[C@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C4=CC[C@@]2(O)C1 ZINC000257348776 570152568 /nfs/dbraw/zinc/15/25/68/570152568.db2.gz ISNIOROLAGBPRX-ATNZUVSESA-N 0 0 470.694 6.228 50 30 JKEARN CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=N/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000257348578 570152601 /nfs/dbraw/zinc/15/26/01/570152601.db2.gz HBQJTIRACWIIGL-MYVBQDEFSA-N 0 0 455.727 7.753 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)/C=C/[C@H](C)C(C)C)C3=CC(=O)[C@@]2(O)C1 ZINC000257349822 570153072 /nfs/dbraw/zinc/15/30/72/570153072.db2.gz ROOSTVAEMGGCOK-BXYUNRHMSA-N 0 0 470.694 6.275 50 30 JKEARN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000261490707 570169584 /nfs/dbraw/zinc/16/95/84/570169584.db2.gz SWKQXKCKMLECFJ-FCCRJMCYSA-N 0 0 456.755 8.391 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3ccnn3C(C)C)CC(=O)O4)C1=O)cn2C ZINC000263585626 570171208 /nfs/dbraw/zinc/17/12/08/570171208.db2.gz KVTKDPWESQTJRO-BJTQHKIYSA-N 0 0 483.524 5.022 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)cc1 ZINC000263585967 570171453 /nfs/dbraw/zinc/17/14/53/570171453.db2.gz OKFSSVMPIJWDAU-RUIVNBNWSA-N 0 0 452.384 5.170 50 30 biogenic JKEARN COc1ccc(C=C2Oc3c(ccc4c3[C@@H](c3cc5cc(OC)ccc5[nH]c3=O)CC(=O)O4)C2=O)cc1 ZINC000263586331 570171737 /nfs/dbraw/zinc/17/17/37/570171737.db2.gz SRGOAOFJPZUFAC-ULDGNCBVSA-N 0 0 495.487 5.015 50 30 biogenic JKEARN CCCCCCCCOc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 ZINC000263586467 570171763 /nfs/dbraw/zinc/17/17/63/570171763.db2.gz USXCCMLOFQSHNM-MHZLTWQESA-N 0 0 480.652 7.903 50 30 biogenic JKEARN COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000263586384 570171765 /nfs/dbraw/zinc/17/17/65/570171765.db2.gz TZBYNGNKMRMZJP-UUFJRPOVSA-N 0 0 498.667 5.275 50 30 biogenic JKEARN C=C(C)COc1ccc([C@H]2c3cn(C(C)C)c4cccc(c34)NC3=C2C(=O)N(C(C)=O)C3)cc1 ZINC000263586745 570172000 /nfs/dbraw/zinc/17/20/00/570172000.db2.gz XMGLLNPZSYPRIQ-VWLOTQADSA-N 0 0 455.558 5.377 50 30 biogenic JKEARN O=C(N[C@H](C(=O)O[C@H](C(=O)Nc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000328592463 570179031 /nfs/dbraw/zinc/17/90/31/570179031.db2.gz RTIIISRPBYSZGD-UIOOFZCWSA-N 0 0 464.521 6.305 50 30 JKEARN O=S(=O)(C/N=C(/NC(=S)Nc1ccc(Br)cc1)c1ccccc1)c1ccccc1 ZINC000334159002 570184423 /nfs/dbraw/zinc/18/44/23/570184423.db2.gz XJLPLUDMEIKZTD-UHFFFAOYSA-P 0 0 489.440 5.171 50 30 JKEARN COc1ccc(/C=C\C(=O)c2c(C)nc3n(Cc4ccccc4)c4ccccc4n32)cc1OC ZINC000334162944 570184987 /nfs/dbraw/zinc/18/49/87/570184987.db2.gz IJJWHVDKMNOPBE-SQFISAMPSA-N 0 0 451.526 5.559 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc2ccccc2c1 ZINC000028615394 126892652 /nfs/dbraw/zinc/89/26/52/126892652.db2.gz NPYVRQOMMDNUSN-CNPBBGJZSA-N 0 0 494.085 7.658 50 30 JKEARN CC(C)COc1ccc(/C=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000033097099 127072385 /nfs/dbraw/zinc/07/23/85/127072385.db2.gz SZBPBRNNGQIYKI-YQMYXEPDSA-N 0 0 456.611 6.394 50 30 JKEARN CCN1c2cc(OC)ccc2S/C1=C1\S/C(=N\c2cccc(O)c2)N(c2ccc(O)cc2)C1=O ZINC000033933368 127439740 /nfs/dbraw/zinc/43/97/40/127439740.db2.gz HGKVDUHUXUVMGJ-SLJQUXCSSA-N 0 0 491.594 5.675 50 30 JKEARN COc1ccc(-n2c3nc4ccccc4nc3c(C#N)c2NC(=O)c2ccccc2Cl)cc1 ZINC000000636439 193866893 /nfs/dbraw/zinc/86/68/93/193866893.db2.gz OOUDOQGQTPXCEA-UHFFFAOYSA-N 0 0 453.889 5.360 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccccc1F ZINC000000663842 193883870 /nfs/dbraw/zinc/88/38/70/193883870.db2.gz JIGFSHOUCPVFLQ-UHFFFAOYSA-N 0 0 475.423 5.238 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(F)cc2)cc1OC ZINC000000678693 193893564 /nfs/dbraw/zinc/89/35/64/193893564.db2.gz AZSBGRYVEAOPMI-NIYFSFCBSA-N 0 0 479.548 5.156 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1cc2c(cc1Cl)OCO2 ZINC000000706770 193900895 /nfs/dbraw/zinc/90/08/95/193900895.db2.gz MAFXYDZDOOJLPB-UHFFFAOYSA-N 0 0 454.882 6.375 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2F)cc1OC ZINC000000863472 193931189 /nfs/dbraw/zinc/93/11/89/193931189.db2.gz NOLPMFAWLVVXTG-HFJWLAOPSA-N 0 0 479.548 5.156 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000997756 194000180 /nfs/dbraw/zinc/00/01/80/194000180.db2.gz HTMLSKJOADXYEX-GDLZYMKVSA-N 0 0 466.581 6.429 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc3c2CCCC3)cc1 ZINC000001052298 194010350 /nfs/dbraw/zinc/01/03/50/194010350.db2.gz IKJSMJLDWHMXAS-UHFFFAOYSA-N 0 0 474.542 5.147 50 30 JKEARN COc1cc(NC(=O)[C@@H](Sc2nc(C)cc(C)c2C#N)c2ccccc2)c(OC)cc1Cl ZINC000001042445 194008073 /nfs/dbraw/zinc/00/80/73/194008073.db2.gz IPILOYOGWVNDRS-QFIPXVFZSA-N 0 0 467.978 5.713 50 30 JKEARN Cc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccccc3)c(C#N)c(OCC(N)=O)n2)cc1 ZINC000001016682 194003832 /nfs/dbraw/zinc/00/38/32/194003832.db2.gz LWLOBJDQNKAEGN-UHFFFAOYSA-N 0 0 485.547 5.313 50 30 JKEARN N#Cc1c(Cl)cccc1N1CCC(C(=O)NC(=O)Nc2c(Cl)cccc2Cl)CC1 ZINC000001024056 194004608 /nfs/dbraw/zinc/00/46/08/194004608.db2.gz OASHMKMTODHQJF-UHFFFAOYSA-N 0 0 451.741 5.083 50 30 JKEARN N#Cc1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc(-c2cccs2)cc1C(F)(F)F ZINC000001022848 194004644 /nfs/dbraw/zinc/00/46/44/194004644.db2.gz AWXJYZWFGCBTLC-UHFFFAOYSA-N 0 0 487.450 6.450 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c1C#N ZINC000001064365 194013388 /nfs/dbraw/zinc/01/33/88/194013388.db2.gz CHMAZIYWWJNKCM-UHFFFAOYSA-N 0 0 455.465 5.471 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)c1C#N ZINC000001067721 194015164 /nfs/dbraw/zinc/01/51/64/194015164.db2.gz WLRRVRPPNIRHCM-PKOBYXMFSA-N 0 0 489.523 5.608 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)c1C#N ZINC000001067722 194015171 /nfs/dbraw/zinc/01/51/71/194015171.db2.gz WLRRVRPPNIRHCM-IEBWSBKVSA-N 0 0 489.523 5.608 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc1 ZINC000001070105 194015850 /nfs/dbraw/zinc/01/58/50/194015850.db2.gz FMEGASAEILKYTA-UHFFFAOYSA-N 0 0 458.568 5.483 50 30 JKEARN Cc1c(C#N)c(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(Cl)ccc23)sc1C(=O)N(C)C ZINC000001073348 194017000 /nfs/dbraw/zinc/01/70/00/194017000.db2.gz SPYIUWOHZOYSTD-UHFFFAOYSA-N 0 0 489.988 5.454 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)nc(SCc3c(C)noc3C)c2C#N)cc1OC ZINC000001104231 194025200 /nfs/dbraw/zinc/02/52/00/194025200.db2.gz DUZKGEHTWDHGMT-UHFFFAOYSA-N 0 0 463.584 6.263 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000001107171 194025801 /nfs/dbraw/zinc/02/58/01/194025801.db2.gz NPGAAHDIJIJNCV-CHAGWJKLSA-N 0 0 485.496 5.312 50 30 JKEARN N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1ccccc1I ZINC000001125920 194036094 /nfs/dbraw/zinc/03/60/94/194036094.db2.gz VOPIJCQAJKILAP-UHFFFAOYSA-N 0 0 477.352 5.017 50 30 JKEARN CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nccs3)n2)cc1 ZINC000001125860 194036241 /nfs/dbraw/zinc/03/62/41/194036241.db2.gz XBQZZUGXASVSRK-UHFFFAOYSA-N 0 0 464.494 5.225 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)ccc1O ZINC000001134682 194041273 /nfs/dbraw/zinc/04/12/73/194041273.db2.gz GWHDOFYCLSGREG-UHFFFAOYSA-N 0 0 483.486 6.038 50 30 JKEARN CCOC(=O)c1c(C)nc(SC[C@]2(O)CCCC[C@H]2SC)c(C#N)c1-c1ccccc1 ZINC000001134577 194041280 /nfs/dbraw/zinc/04/12/80/194041280.db2.gz ARCDRMYSNWSNEQ-NTKDMRAZSA-N 0 0 456.633 5.234 50 30 JKEARN C=CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C1=O ZINC000001135322 194041638 /nfs/dbraw/zinc/04/16/38/194041638.db2.gz AFHVYSPWOWXPBQ-WQRHYEAKSA-N 0 0 475.320 5.159 50 30 JKEARN COC(=O)c1sc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc32)c(C#N)c1C ZINC000001200745 194068699 /nfs/dbraw/zinc/06/86/99/194068699.db2.gz XGKKVXBLISSEJO-UHFFFAOYSA-N 0 0 461.930 5.836 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@H]3c2ccccc2)cc1 ZINC000001201756 194068791 /nfs/dbraw/zinc/06/87/91/194068791.db2.gz IBDCQPONYFIXBR-JIPXPUAJSA-N 0 0 457.570 5.543 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001182290 194063631 /nfs/dbraw/zinc/06/36/31/194063631.db2.gz XQBFHRZKMRMRTK-NGOKVRLYSA-N 0 0 467.525 5.905 50 30 JKEARN N#Cc1c(-c2ccccc2[N+](=O)[O-])cc(-c2ccccc2)nc1SCC(=O)Nc1ccccc1 ZINC000001444691 194122144 /nfs/dbraw/zinc/12/21/44/194122144.db2.gz GGRFDZZOJFILSD-UHFFFAOYSA-N 0 0 466.522 5.926 50 30 JKEARN N#Cc1cc(Oc2ccc(Br)cc2)c(Oc2ccc(Br)cc2)cc1C#N ZINC000001849062 194149973 /nfs/dbraw/zinc/14/99/73/194149973.db2.gz MPIRTKUEZFJGIR-UHFFFAOYSA-N 0 0 470.120 6.540 50 30 JKEARN Cc1nc2sc3c(c2c(SCC(=O)Nc2sc4c(c2C#N)CC[C@@H](C)C4)n1)CCCC3 ZINC000001803355 194143113 /nfs/dbraw/zinc/14/31/13/194143113.db2.gz BTVYHGNTLVOTCM-GFCCVEGCSA-N 0 0 468.673 5.667 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)NC2CCCCC2)Nc2ccccc2Sc2ccccc2)n1 ZINC000001862473 194150962 /nfs/dbraw/zinc/15/09/62/194150962.db2.gz UIZCZIPQCUKRIH-UHFFFAOYSA-N 0 0 474.634 5.976 50 30 JKEARN CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002076948 194156658 /nfs/dbraw/zinc/15/66/58/194156658.db2.gz BINPHSRHRHJMJA-UHFFFAOYSA-N 0 0 495.660 5.816 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3OC)n2)cc1 ZINC000002073164 194156748 /nfs/dbraw/zinc/15/67/48/194156748.db2.gz SQOIRCDTRWPDQB-UHFFFAOYSA-N 0 0 495.604 6.425 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 ZINC000002074404 194156771 /nfs/dbraw/zinc/15/67/71/194156771.db2.gz IYYFAICGGVMCHI-CCLHPLFOSA-N 0 0 491.584 5.114 50 30 JKEARN CCOC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002234893 194158602 /nfs/dbraw/zinc/15/86/02/194158602.db2.gz SCHDCVVSSGLVQE-QHCPKHFHSA-N 0 0 453.589 5.110 50 30 JKEARN COc1ccccc1C(=O)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1 ZINC000002247983 194158672 /nfs/dbraw/zinc/15/86/72/194158672.db2.gz AONPLMAQXYPUKW-OAQYLSRUSA-N 0 0 475.911 5.121 50 30 JKEARN O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)[C@H](F)OC(F)(F)F)c(Cl)c1 ZINC000002526787 194162050 /nfs/dbraw/zinc/16/20/50/194162050.db2.gz NJPPVKZQTLUDBO-CQSZACIVSA-N 0 0 492.706 5.384 50 30 in-vitro JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC)C2=O)c(C)c1 ZINC000002520546 194162205 /nfs/dbraw/zinc/16/22/05/194162205.db2.gz SDQOJPBUUKBRQD-JCMHNJIXSA-N 0 0 461.612 5.634 50 30 JKEARN C=CCSc1nnc(CCc2nnc(SCC=C)n2-c2ccccc2)n1-c1ccccc1 ZINC000002701977 194164035 /nfs/dbraw/zinc/16/40/35/194164035.db2.gz QTOHUYFAVPRFRD-UHFFFAOYSA-N 0 0 460.632 5.189 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000002757608 194165401 /nfs/dbraw/zinc/16/54/01/194165401.db2.gz LTGXTXHVJKDGOT-XDHUDOTRSA-N 0 0 470.396 6.308 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1F ZINC000002758200 194165439 /nfs/dbraw/zinc/16/54/39/194165439.db2.gz FHYMLBDWYCUYQH-BXKMTCNYSA-N 0 0 453.941 5.794 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000002923267 194170342 /nfs/dbraw/zinc/17/03/42/194170342.db2.gz BPRKNVXZKTXDAZ-AVRWGWEMSA-N 0 0 481.976 5.369 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002923260 194170419 /nfs/dbraw/zinc/17/04/19/194170419.db2.gz BPRKNVXZKTXDAZ-BVZFJXPGSA-N 0 0 481.976 5.369 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Cl ZINC000002923109 194170429 /nfs/dbraw/zinc/17/04/29/194170429.db2.gz VYTSWELJAGMVQE-DFBJGRDBSA-N 0 0 482.045 5.998 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002923274 194170467 /nfs/dbraw/zinc/17/04/67/194170467.db2.gz BPRKNVXZKTXDAZ-CJAUYULYSA-N 0 0 481.976 5.369 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000002925287 194171265 /nfs/dbraw/zinc/17/12/65/194171265.db2.gz BKVNTSHZIQASQK-MHECFPHRSA-N 0 0 451.950 5.360 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(Br)cc1 ZINC000002925640 194171378 /nfs/dbraw/zinc/17/13/78/194171378.db2.gz IQDBOZQEKZMKMQ-DVECYGJZSA-N 0 0 496.401 5.000 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000002955852 194179489 /nfs/dbraw/zinc/17/94/89/194179489.db2.gz HNLKGLKLGDGOCE-HSZRJFAPSA-N 0 0 482.374 5.039 50 30 JKEARN Cc1ccc(C(C)C)c(OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1 ZINC000002945512 194175769 /nfs/dbraw/zinc/17/57/69/194175769.db2.gz XJJTYIMLIMDENS-UHFFFAOYSA-N 0 0 450.538 6.935 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\N=C(/C=C/c3cccc(Cl)c3Cl)OC2=O)cc1 ZINC000002945062 194175843 /nfs/dbraw/zinc/17/58/43/194175843.db2.gz WOHBCFIQPPKYEV-CMMBLOJCSA-N 0 0 472.412 7.742 50 30 JKEARN N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1 ZINC000002945724 194175894 /nfs/dbraw/zinc/17/58/94/194175894.db2.gz GLRYGWAOQPOYTH-UHFFFAOYSA-N 0 0 461.477 5.110 50 30 aggregator JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3cc(Cl)ccc3C)o1)Nc1ccccc1-2 ZINC000002978107 194192122 /nfs/dbraw/zinc/19/21/22/194192122.db2.gz PYVFQLZFEDMYKO-JOCHJYFZSA-N 0 0 462.962 6.542 50 30 JKEARN CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(C)cc2)N3)c1C#N ZINC000003011390 194204635 /nfs/dbraw/zinc/20/46/35/194204635.db2.gz SNHVASCMKGHJBG-PKOBYXMFSA-N 0 0 473.524 5.908 50 30 JKEARN CCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1Cl ZINC000002999511 194198828 /nfs/dbraw/zinc/19/88/28/194198828.db2.gz LLNJSTZWJNTPBA-UHFFFAOYSA-N 0 0 456.026 6.444 50 30 JKEARN C=CCSC1=N/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)S1 ZINC000003001079 194199177 /nfs/dbraw/zinc/19/91/77/194199177.db2.gz SUZWXSBRMVKCMY-BOPFTXTBSA-N 0 0 476.417 5.926 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(OC)c(OC)c1)Nc1ccccc1-2 ZINC000003003842 194200159 /nfs/dbraw/zinc/20/01/59/194200159.db2.gz ZVBBCWBUTVORDW-IBGZPJMESA-N 0 0 487.379 5.100 50 30 JKEARN Cc1cc(C)c(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)c(C)c1 ZINC000003041649 194215531 /nfs/dbraw/zinc/21/55/31/194215531.db2.gz SXBDQTRQWMRHNL-FAJYDZGRSA-N 0 0 480.996 5.642 50 30 JKEARN CCOc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3ccccc3C)c2=O)cc1 ZINC000003026645 194211544 /nfs/dbraw/zinc/21/15/44/194211544.db2.gz MXNGHNVBAAYDKB-UHFFFAOYSA-N 0 0 466.613 5.290 50 30 JKEARN CCc1ccc(-n2c3nc(SCC#N)n(-c4ccccc4OC)c(=O)c3sc2=S)cc1 ZINC000003026716 194211680 /nfs/dbraw/zinc/21/16/80/194211680.db2.gz BPNIUAFBVGSHMW-UHFFFAOYSA-N 0 0 466.613 5.154 50 30 JKEARN N#Cc1c(N[C@H](NC(=O)c2ccc(Cl)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000003027521 194211906 /nfs/dbraw/zinc/21/19/06/194211906.db2.gz JLZYJLUFEZDCHL-KRWDZBQOSA-N 0 0 463.217 5.690 50 30 JKEARN O=[N+]([O-])c1cc(/C=N/OCc2c(Cl)cccc2Cl)ccc1Sc1ccc(Cl)cc1 ZINC000003028551 194212189 /nfs/dbraw/zinc/21/21/89/194212189.db2.gz QTQRCCMWMDUKGM-BHGWPJFGSA-N 0 0 467.761 7.257 50 30 JKEARN COc1cc(Cl)c(C)cc1NC(=S)N/N=C1/c2ccccc2N(Cc2cccc(C)c2)C1=O ZINC000003041506 194215427 /nfs/dbraw/zinc/21/54/27/194215427.db2.gz HONPYIJPSCIBEE-NFFVHWSESA-N 0 0 479.005 5.203 50 30 JKEARN COc1cc(Cl)c(C)cc1NC(=S)N/N=C1/c2ccccc2N(Cc2cccc(Cl)c2)C1=O ZINC000003041594 194215459 /nfs/dbraw/zinc/21/54/59/194215459.db2.gz XJXCEIQEDPEBHH-SLMZUGIISA-N 0 0 499.423 5.548 50 30 JKEARN COc1ccc(C(=O)O/N=C/c2c(C(F)(F)F)nn(C)c2SCc2ccccc2Cl)cc1 ZINC000003052431 194219697 /nfs/dbraw/zinc/21/96/97/194219697.db2.gz BEIOTRIMEFDJST-KBKYJPHKSA-N 0 0 483.899 5.584 50 30 JKEARN Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccc(C(C)(C)C)cc1 ZINC000003052486 194219738 /nfs/dbraw/zinc/21/97/38/194219738.db2.gz NBPVXBLNCPMDCT-CCVNUDIWSA-N 0 0 475.536 6.220 50 30 JKEARN COc1cc(Br)c(Br)c(/C=N/c2cccc(Cl)c2Cl)c1O ZINC000003066663 194223718 /nfs/dbraw/zinc/22/37/18/194223718.db2.gz ZCSWOBHRMHJFSA-KPSZGOFPSA-N 0 0 453.945 5.983 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl ZINC000003073132 194224067 /nfs/dbraw/zinc/22/40/67/194224067.db2.gz XUJLFEOPPSZOMF-MZJWZYIUSA-N 0 0 465.292 7.025 50 30 JKEARN Cc1c(Cl)cccc1/N=C/c1ccccc1OC(=O)/C=C/c1ccc(Br)cc1 ZINC000003082032 194224336 /nfs/dbraw/zinc/22/43/36/194224336.db2.gz WKTZEEMDJVJNNZ-YQOLPSQSSA-N 0 0 454.751 6.780 50 30 JKEARN O=S(=O)(N/N=C/c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1)c1ccccc1 ZINC000003078773 194224380 /nfs/dbraw/zinc/22/43/80/194224380.db2.gz QOAWIDWZKYBYAJ-BRJLIKDPSA-N 0 0 471.913 5.217 50 30 JKEARN COc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(Br)cc3)cc2[N+](=O)[O-])cc1 ZINC000003088959 194224472 /nfs/dbraw/zinc/22/44/72/194224472.db2.gz BLHNNFLNSDEDRD-YDZHTSKRSA-N 0 0 455.264 5.336 50 30 JKEARN COc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3C)c(OC(=O)c3ccc(OC)cc3)c2)cc1 ZINC000003082625 194224587 /nfs/dbraw/zinc/22/45/87/194224587.db2.gz WBOTVLNZPGSUSP-ZCTHSVRISA-N 0 0 495.531 6.201 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(I)cc2C)cc1 ZINC000003088121 194224595 /nfs/dbraw/zinc/22/45/95/194224595.db2.gz VFRZYKAMQKEEJH-UHFFFAOYSA-N 0 0 478.374 6.151 50 30 JKEARN O=C(Nc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(Cl)cc1 ZINC000003089278 194224753 /nfs/dbraw/zinc/22/47/53/194224753.db2.gz PCRFMNFONUBLAV-UHFFFAOYSA-N 0 0 461.736 6.142 50 30 JKEARN Cc1cc(Br)c(O)c(/C=N/c2ccc3oc(-c4cccc5ccccc54)nc3c2)c1 ZINC000003089520 194224822 /nfs/dbraw/zinc/22/48/22/194224822.db2.gz GYVVMMGFPIDBFT-MZJWZYIUSA-N 0 0 457.327 7.175 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3c(F)cccc3Cl)cc2s1)NCCc1ccccc1 ZINC000003094824 194225021 /nfs/dbraw/zinc/22/50/21/194225021.db2.gz IJYITRXPKGLFTM-CCVNUDIWSA-N 0 0 484.021 6.290 50 30 JKEARN Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1 ZINC000003094801 194225158 /nfs/dbraw/zinc/22/51/58/194225158.db2.gz ANYHJEVUAZCUIG-BRJLIKDPSA-N 0 0 497.001 6.648 50 30 JKEARN Clc1cccc(-c2nc3cc(/N=C/c4cccc(I)c4)ccc3o2)c1 ZINC000003096845 194225447 /nfs/dbraw/zinc/22/54/47/194225447.db2.gz XYRMNHRISUKGRE-FSJBWODESA-N 0 0 458.686 6.503 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2OCc2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000003098412 194225596 /nfs/dbraw/zinc/22/55/96/194225596.db2.gz ZVURHDQDSBVFJC-NDEPHWFRSA-N 0 0 485.624 6.355 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000003100782 194225722 /nfs/dbraw/zinc/22/57/22/194225722.db2.gz IXVSINMHEUUEIA-JOCHJYFZSA-N 0 0 462.417 6.473 50 30 JKEARN Clc1ccc(-c2nc3ccc(/N=C/c4cc5c(cc4Br)OCO5)cc3o2)cc1 ZINC000003102951 194225841 /nfs/dbraw/zinc/22/58/41/194225841.db2.gz NHMQEGVUQMGTPF-YSURURNPSA-N 0 0 455.695 6.390 50 30 JKEARN COc1ccc(N2C(=S)N=C(NCCOC(=O)Nc3ccc(Cl)cc3)C23CCCC3)cc1 ZINC000003100789 194225895 /nfs/dbraw/zinc/22/58/95/194225895.db2.gz VLZKLWHBVNMSFI-UHFFFAOYSA-N 0 0 472.998 5.003 50 30 JKEARN C=CCN(c1ccccc1C1=N/C(=C\c2ccc(C)cc2)C(=O)O1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003046602 194216768 /nfs/dbraw/zinc/21/67/68/194216768.db2.gz LVPMJROFACBBRP-QJOMJCCJSA-N 0 0 492.984 5.374 50 30 JKEARN Cc1ccc(-c2nc3cc(/N=C/c4cc(C)cc(I)c4O)ccc3o2)cc1 ZINC000003050822 194218827 /nfs/dbraw/zinc/21/88/27/194218827.db2.gz HIIQZCCKTGXITO-WYMPLXKRSA-N 0 0 468.294 6.172 50 30 JKEARN Cc1cc(I)c(O)c(/C=N/c2ccc3oc(-c4cccc(Cl)c4)nc3c2)c1 ZINC000003050808 194218888 /nfs/dbraw/zinc/21/88/88/194218888.db2.gz FWCQVXHJMLOFLO-BHGWPJFGSA-N 0 0 488.712 6.517 50 30 JKEARN C=CCn1c(SCc2ccccc2)nnc1-c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O ZINC000003052109 194219562 /nfs/dbraw/zinc/21/95/62/194219562.db2.gz JVOOPMRAZKGFLJ-UHFFFAOYSA-N 0 0 483.424 5.940 50 30 JKEARN N#CC(c1nc2ccccc2nc1Oc1cccc2ccccc21)S(=O)(=O)c1ccccc1 ZINC000003146879 194232196 /nfs/dbraw/zinc/23/21/96/194232196.db2.gz YTQZTASPTBBQKB-DEOSSOPVSA-N 0 0 451.507 5.614 50 30 JKEARN CCCCCCCCCOc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000003146881 194232268 /nfs/dbraw/zinc/23/22/68/194232268.db2.gz MQFXZAVMOOBRIQ-XMMPIXPASA-N 0 0 465.619 6.106 50 30 JKEARN CCCCCCCCCOc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000003146882 194232307 /nfs/dbraw/zinc/23/23/07/194232307.db2.gz MQFXZAVMOOBRIQ-DEOSSOPVSA-N 0 0 465.619 6.106 50 30 JKEARN Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1c(C)c(C)c(C)c(C)c1C ZINC000003170042 194233564 /nfs/dbraw/zinc/23/35/64/194233564.db2.gz KILSILVCHHUBBD-NSKAYECMSA-N 0 0 460.361 7.082 50 30 JKEARN N#Cc1c(Oc2c(Cl)cccc2Cl)ccc([N+](=O)[O-])c1Oc1c(Cl)cccc1Cl ZINC000003170151 194233567 /nfs/dbraw/zinc/23/35/67/194233567.db2.gz QJBZLWBWSTZFHG-UHFFFAOYSA-N 0 0 470.095 7.665 50 30 JKEARN Oc1ccc2ccccc2c1/C=N/c1ccc2oc(-c3ccc(I)cc3)nc2c1 ZINC000003169733 194233686 /nfs/dbraw/zinc/23/36/86/194233686.db2.gz WUKMIFAXCLGLLM-VULFUBBASA-N 0 0 490.300 6.709 50 30 JKEARN C=C1[C@@H](C(=O)Nc2ccc(SC(F)F)cc2)[C@@H]1C(=O)Nc1ccc(SC(F)F)cc1 ZINC000003177583 194235039 /nfs/dbraw/zinc/23/50/39/194235039.db2.gz WVAKZIVLOWFRRI-HZPDHXFCSA-N 0 0 456.486 5.695 50 30 JKEARN N#Cc1c2nc3ccccc3nc2n(CCc2ccccc2)c1NC(=O)c1ccc(Cl)cc1Cl ZINC000003205304 194238755 /nfs/dbraw/zinc/23/87/55/194238755.db2.gz QMTSWTXAGHWKIK-UHFFFAOYSA-N 0 0 486.362 6.258 50 30 JKEARN O=C(Oc1ccccc1/C=N/N=C1\SCC(=O)N1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000003180409 194235214 /nfs/dbraw/zinc/23/52/14/194235214.db2.gz HZJDGRPNDKPEQP-CIGDLRQGSA-N 0 0 467.909 5.168 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CCSc1ncnc3sc4c(c31)CCCC4)CCCC2 ZINC000003191512 194236934 /nfs/dbraw/zinc/23/69/34/194236934.db2.gz WTTLTVAAPLMRDH-UHFFFAOYSA-N 0 0 454.646 5.503 50 30 JKEARN CCC[C@H](C)c1ccc(O)c(/N=C/c2c(O)c(OC)cc(Br)c2Br)c1 ZINC000003113577 194227195 /nfs/dbraw/zinc/22/71/95/194227195.db2.gz KTOUKIFHNRDRPH-ZOCVZFIWSA-N 0 0 471.189 6.286 50 30 JKEARN CCCCOc1nc2ccccc2nc1Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N ZINC000003201994 194238441 /nfs/dbraw/zinc/23/84/41/194238441.db2.gz PYFSQVHOLNYHBK-UHFFFAOYSA-N 0 0 460.537 7.351 50 30 JKEARN Cc1cccc2oc(-c3cccc(/N=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4)c3)nc21 ZINC000003114297 194227452 /nfs/dbraw/zinc/22/74/52/194227452.db2.gz WWPHPFRLYDXRKI-LQKURTRISA-N 0 0 494.463 7.163 50 30 JKEARN O=C(Oc1ccc(/C=N/c2ccc3c4c(cccc42)CC3)cc1)c1ccc(Br)cc1 ZINC000003116166 194227803 /nfs/dbraw/zinc/22/78/03/194227803.db2.gz OFKBHBMKIABKHM-LQKURTRISA-N 0 0 456.339 6.671 50 30 JKEARN O=C(Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003117347 194228038 /nfs/dbraw/zinc/22/80/38/194228038.db2.gz OWNNAHBCQPYCJJ-WSDLNYQXSA-N 0 0 470.235 5.235 50 30 JKEARN CCCCCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1ccc(Br)o1 ZINC000003215074 194240317 /nfs/dbraw/zinc/24/03/17/194240317.db2.gz ULXACOANXABOHE-UHFFFAOYSA-N 0 0 452.312 5.254 50 30 JKEARN CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2)=C(OC(=O)c2ccccc2Br)C1 ZINC000003218475 194241497 /nfs/dbraw/zinc/24/14/97/194241497.db2.gz BKEURVPMZVYGPV-UHFFFAOYSA-N 0 0 476.348 5.907 50 30 JKEARN C=CCn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nc2sc(C)c(C)c2c1=O ZINC000003222975 194243282 /nfs/dbraw/zinc/24/32/82/194243282.db2.gz BPCNXYUIDZFMCJ-UHFFFAOYSA-N 0 0 473.708 5.847 50 30 JKEARN N#Cc1ccc(C(=O)O[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 ZINC000003237582 194247715 /nfs/dbraw/zinc/24/77/15/194247715.db2.gz AXIDDHALPWSATC-HXUWFJFHSA-N 0 0 458.823 5.767 50 30 JKEARN N#Cc1c(NC(=O)COc2ccc3c(c2)oc(=O)cc3C(F)(F)F)sc2c1CCCCC2 ZINC000003251415 194252024 /nfs/dbraw/zinc/25/20/24/194252024.db2.gz RVAPRHWTCFKZJD-UHFFFAOYSA-N 0 0 462.449 5.031 50 30 JKEARN N#Cc1ccc(COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000003260761 194255088 /nfs/dbraw/zinc/25/50/88/194255088.db2.gz CAYYUDCJTBBVMI-BUHFOSPRSA-N 0 0 450.454 5.076 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl ZINC000003271473 194258309 /nfs/dbraw/zinc/25/83/09/194258309.db2.gz WLSIADPIJKBMCC-UHFFFAOYSA-N 0 0 477.417 5.643 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000003278780 194261015 /nfs/dbraw/zinc/26/10/15/194261015.db2.gz LKNNKTXFLCRTPJ-UHFFFAOYSA-N 0 0 477.417 5.643 50 30 JKEARN CC(=O)Nc1ccc2c(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)oc2c1 ZINC000003307488 194275271 /nfs/dbraw/zinc/27/52/71/194275271.db2.gz YDNCIORLUZCFMN-UHFFFAOYSA-N 0 0 470.506 5.131 50 30 JKEARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2Cc2ccco2)cc1 ZINC000003309153 194276019 /nfs/dbraw/zinc/27/60/19/194276019.db2.gz AVTGWPPCGXXVHP-UHFFFAOYSA-N 0 0 471.586 5.486 50 30 JKEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cc(-c3cccs3)nn1-c1ccccc1)CCCC2 ZINC000003295477 194269992 /nfs/dbraw/zinc/26/99/92/194269992.db2.gz ZKGIMSYSSPTHBZ-UHFFFAOYSA-N 0 0 488.594 5.208 50 30 JKEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCc2ccccc2)ccc1Cl ZINC000003319570 194280428 /nfs/dbraw/zinc/28/04/28/194280428.db2.gz VJZLMWOZPIBKFM-UHFFFAOYSA-N 0 0 476.381 5.732 50 30 JKEARN Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)Nc3sc4c(c3C#N)CCC4)c12 ZINC000003331539 194285664 /nfs/dbraw/zinc/28/56/64/194285664.db2.gz REZIFPNWZJGKNC-UHFFFAOYSA-N 0 0 475.577 6.070 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(Cl)cc2)c1C ZINC000003357665 194298620 /nfs/dbraw/zinc/29/86/20/194298620.db2.gz YYSBGEWRVDQHRK-UHFFFAOYSA-N 0 0 477.033 6.475 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(Cc2cccs2)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000003364734 194302549 /nfs/dbraw/zinc/30/25/49/194302549.db2.gz NNIGXMGJHQGLCX-UHFFFAOYSA-N 0 0 494.045 5.612 50 30 JKEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1c2ccccc2n(CC)c1-c1ccccc1 ZINC000003364732 194302551 /nfs/dbraw/zinc/30/25/51/194302551.db2.gz WRPAZGAJMGZSSG-UHFFFAOYSA-N 0 0 498.677 6.733 50 30 JKEARN CC[C@H](C)c1ccc(-c2cc(C(=O)OCC(=O)Nc3cccc(C#N)c3)c3ccccc3n2)cc1 ZINC000003365824 194303193 /nfs/dbraw/zinc/30/31/93/194303193.db2.gz JYBJAEXZFKOUCN-IBGZPJMESA-N 0 0 463.537 6.082 50 30 JKEARN CC[C@H](C)c1ccc(-n2c(N)c3c(N)nc(N4CCCCC4)c(C#N)c3c(C#N)c2=S)cc1 ZINC000003369659 194304917 /nfs/dbraw/zinc/30/49/17/194304917.db2.gz IBPBEJZMJYIFLZ-HNNXBMFYSA-N 0 0 457.607 5.167 50 30 JKEARN C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@@H](C(=O)c1ccc(C)cc1)c1ccc(C)cc1 ZINC000003372616 194306085 /nfs/dbraw/zinc/30/60/85/194306085.db2.gz YISLASZMDUYDHK-GDLZYMKVSA-N 0 0 497.664 6.939 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cc3coc4ccc5ccccc5c34)sc2C1 ZINC000003410006 194315343 /nfs/dbraw/zinc/31/53/43/194315343.db2.gz LREDYFKLERPVOZ-OAHLLOKOSA-N 0 0 458.539 5.368 50 30 JKEARN C=CCSc1nnc(N2C(=O)C[C@@H](c3ccc(Cl)cc3)C3=C2CC(C)(C)CC3=O)s1 ZINC000003629115 194343613 /nfs/dbraw/zinc/34/36/13/194343613.db2.gz JAFPOESWYOXARI-HNNXBMFYSA-N 0 0 460.024 5.633 50 30 JKEARN Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)cc3n2)cc1 ZINC000003629497 194343882 /nfs/dbraw/zinc/34/38/82/194343882.db2.gz UEIKTPTWYSVQFV-CQSZACIVSA-N 0 0 495.530 6.034 50 30 JKEARN N#CCCc1cccc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)c1 ZINC000003629712 194343920 /nfs/dbraw/zinc/34/39/20/194343920.db2.gz UYTFOIKUTCSVML-UHFFFAOYSA-N 0 0 469.854 5.777 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000003461544 194330812 /nfs/dbraw/zinc/33/08/12/194330812.db2.gz RCFOSERBAAJFNS-UHFFFAOYSA-N 0 0 477.589 5.934 50 30 JKEARN CCCCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC ZINC000003633810 194344859 /nfs/dbraw/zinc/34/48/59/194344859.db2.gz VIYNIKXPUJTPBK-SSEXGKCCSA-N 0 0 469.581 7.008 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000003633796 194344948 /nfs/dbraw/zinc/34/49/48/194344948.db2.gz KXRIUYQGSQUYKB-UDNBHOFDSA-N 0 0 489.571 6.841 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)sc2C1 ZINC000003621112 194341953 /nfs/dbraw/zinc/34/19/53/194341953.db2.gz DKDUGIGDDYEKFP-CQSZACIVSA-N 0 0 486.018 5.451 50 30 JKEARN CCCCC(=O)Oc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003625440 194343122 /nfs/dbraw/zinc/34/31/22/194343122.db2.gz ZKSWCQPSUVHJQA-UHFFFAOYSA-N 0 0 480.601 6.191 50 30 JKEARN CC(=O)Oc1ccc2ccccc2c1/C=N/c1oc(-c2ccccc2)c(-c2ccccc2)c1C#N ZINC000003659529 194354890 /nfs/dbraw/zinc/35/48/90/194354890.db2.gz CAVLQHZRIQXHMM-BIZUNTBRSA-N 0 0 456.501 7.314 50 30 JKEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(Sc3ccc(/N=C/c4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1 ZINC000003660599 194355113 /nfs/dbraw/zinc/35/51/13/194355113.db2.gz VDUXONXHBTVRES-XUIWWLCJSA-N 0 0 482.521 7.155 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(Cl)cc3)cc2s1)Nc1ccccc1F ZINC000003663364 194355843 /nfs/dbraw/zinc/35/58/43/194355843.db2.gz HBWANSLDMNFMTO-BRJLIKDPSA-N 0 0 455.967 6.570 50 30 JKEARN Cc1cccc(NC2=NC(=S)N(c3ccc(I)cc3)C23CCCCC3)c1 ZINC000003663100 194355862 /nfs/dbraw/zinc/35/58/62/194355862.db2.gz VIAZMCZCKCPFIV-UHFFFAOYSA-N 0 0 475.399 5.727 50 30 JKEARN CCOc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)SC2=O)cc1 ZINC000003663541 194356138 /nfs/dbraw/zinc/35/61/38/194356138.db2.gz QRDQPPBRPJREAV-SXGWCWSVSA-N 0 0 469.731 5.404 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc(OC)c1OC ZINC000004003840 194368628 /nfs/dbraw/zinc/36/86/28/194368628.db2.gz LAVDVZBSKFSULU-JWIGPWBQSA-N 0 0 474.532 5.831 50 30 JKEARN O=[N+]([O-])c1cc(Sc2ccccc2)c(/C=N/c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1 ZINC000003667141 194357148 /nfs/dbraw/zinc/35/71/48/194357148.db2.gz HQGPMIUJQOORIH-LFVJCYFKSA-N 0 0 464.503 5.241 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1cccs1 ZINC000004171939 194382449 /nfs/dbraw/zinc/38/24/49/194382449.db2.gz LAOJAVFARSXSCB-PPHZAIPVSA-N 0 0 466.562 6.556 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 ZINC000004168568 194382486 /nfs/dbraw/zinc/38/24/86/194382486.db2.gz QALKUNGGFMIWBA-JOCHJYFZSA-N 0 0 451.364 5.364 50 30 JKEARN Cc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000004168464 194382497 /nfs/dbraw/zinc/38/24/97/194382497.db2.gz MQJOPPJZHZSNRN-JOCHJYFZSA-N 0 0 451.364 5.364 50 30 JKEARN CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000004046395 194372176 /nfs/dbraw/zinc/37/21/76/194372176.db2.gz FUIMYFDIAXKASG-UHFFFAOYSA-N 0 0 463.562 6.221 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000004045562 194372204 /nfs/dbraw/zinc/37/22/04/194372204.db2.gz ZEQQGBSPABVERJ-UHFFFAOYSA-N 0 0 489.522 7.037 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2 ZINC000004047862 194372348 /nfs/dbraw/zinc/37/23/48/194372348.db2.gz VDBAIGLFWBMIKT-BNHRFMORSA-N 0 0 472.588 7.245 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cccc(Br)c1)Nc1ccccc1N2 ZINC000004047848 194372357 /nfs/dbraw/zinc/37/23/57/194372357.db2.gz CEXCHUIKPRGQCX-NSYGIPOTSA-N 0 0 479.805 7.082 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1OC ZINC000004046739 194372443 /nfs/dbraw/zinc/37/24/43/194372443.db2.gz PIQDYRKQDKMLLY-UHFFFAOYSA-N 0 0 495.604 6.425 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2 ZINC000004047863 194372475 /nfs/dbraw/zinc/37/24/75/194372475.db2.gz VDBAIGLFWBMIKT-GPNASLBKSA-N 0 0 472.588 7.245 50 30 JKEARN O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1OCc1ccccc1)Nc1ccccc1N2 ZINC000004047861 194372482 /nfs/dbraw/zinc/37/24/82/194372482.db2.gz VDBAIGLFWBMIKT-NRUKRWIHSA-N 0 0 472.588 7.245 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000004047857 194372516 /nfs/dbraw/zinc/37/25/16/194372516.db2.gz WZIDIYBPIAROLK-SMSORMJASA-N 0 0 467.613 6.521 50 30 JKEARN CCCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004059656 194373785 /nfs/dbraw/zinc/37/37/85/194373785.db2.gz BWRPEMGQBCRJFN-SANMLTNESA-N 0 0 459.586 5.823 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000004065043 194373978 /nfs/dbraw/zinc/37/39/78/194373978.db2.gz XZTUWZDWXFFOKB-SKCUWOTOSA-N 0 0 489.612 5.797 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000004064388 194373982 /nfs/dbraw/zinc/37/39/82/194373982.db2.gz VSNYRUACCDHCIS-PBBNMVCDSA-N 0 0 454.570 6.464 50 30 JKEARN CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004065141 194374002 /nfs/dbraw/zinc/37/40/02/194374002.db2.gz MKAKNNQSPBLZHN-OLILMLBXSA-N 0 0 473.016 7.498 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000004064055 194374011 /nfs/dbraw/zinc/37/40/11/194374011.db2.gz GMCNUWBIVULFRT-VWLOTQADSA-N 0 0 453.579 5.328 50 30 JKEARN CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004065133 194374034 /nfs/dbraw/zinc/37/40/34/194374034.db2.gz MKAKNNQSPBLZHN-WRONEBCDSA-N 0 0 473.016 7.498 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2c2ccc(C)cc2)cc1 ZINC000004063718 194374055 /nfs/dbraw/zinc/37/40/55/194374055.db2.gz OGJFQEAACPKHMM-SMTACHQSSA-N 0 0 478.042 7.136 50 30 JKEARN CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004065161 194374172 /nfs/dbraw/zinc/37/41/72/194374172.db2.gz ORNLUXKJFDLMNT-WHLCRQNOSA-N 0 0 458.989 7.107 50 30 biogenic,in-vitro JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1N2 ZINC000004065599 194374175 /nfs/dbraw/zinc/37/41/75/194374175.db2.gz RVROFCQPMGRUNH-SGANQWHYSA-N 0 0 469.799 7.626 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc3ccccc32)N(C2CCCCC2)C1=O ZINC000004065383 194374196 /nfs/dbraw/zinc/37/41/96/194374196.db2.gz MNAMIHQYXIHWAT-GZCDXWOBSA-N 0 0 471.651 7.147 50 30 JKEARN CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2 ZINC000004065163 194374219 /nfs/dbraw/zinc/37/42/19/194374219.db2.gz ORNLUXKJFDLMNT-GDJIYFAZSA-N 0 0 458.989 7.107 50 30 biogenic,in-vitro JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc3ccccc3c2)N(C2CCCCC2)C1=O ZINC000004065385 194374235 /nfs/dbraw/zinc/37/42/35/194374235.db2.gz OGPWUTUOYLCPDI-GZCDXWOBSA-N 0 0 471.651 7.147 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1N2 ZINC000004065593 194374295 /nfs/dbraw/zinc/37/42/95/194374295.db2.gz RVROFCQPMGRUNH-ODCWNRFASA-N 0 0 469.799 7.626 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc(Cl)c1Cl)Nc1ccccc1N2 ZINC000004065567 194374300 /nfs/dbraw/zinc/37/43/00/194374300.db2.gz KBIXISSHRPKECD-SGANQWHYSA-N 0 0 469.799 7.626 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cccc(Cl)c1Cl)Nc1ccccc1N2 ZINC000004065562 194374314 /nfs/dbraw/zinc/37/43/14/194374314.db2.gz KBIXISSHRPKECD-ODCWNRFASA-N 0 0 469.799 7.626 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1N2 ZINC000004065596 194374324 /nfs/dbraw/zinc/37/43/24/194374324.db2.gz RVROFCQPMGRUNH-MQNRADLISA-N 0 0 469.799 7.626 50 30 JKEARN CCOc1cc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000004067273 194374483 /nfs/dbraw/zinc/37/44/83/194374483.db2.gz SGFNEAHMFXEBQJ-SANMLTNESA-N 0 0 491.584 5.017 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000004067504 194374836 /nfs/dbraw/zinc/37/48/36/194374836.db2.gz QYBGQORRBVUCPB-NIYFSFCBSA-N 0 0 496.003 5.672 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 ZINC000004067608 194374863 /nfs/dbraw/zinc/37/48/63/194374863.db2.gz YHXXEMIEICJDJD-UQBPGWFLSA-N 0 0 465.977 5.663 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000004067780 194374876 /nfs/dbraw/zinc/37/48/76/194374876.db2.gz FSBNZSKYWAQZFY-SKCUWOTOSA-N 0 0 489.612 5.797 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000004067503 194374898 /nfs/dbraw/zinc/37/48/98/194374898.db2.gz QYBGQORRBVUCPB-BCHFMIIMSA-N 0 0 496.003 5.672 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000004067774 194374939 /nfs/dbraw/zinc/37/49/39/194374939.db2.gz QGAXBNIKXDSXNP-CCLHPLFOSA-N 0 0 494.031 6.300 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(Br)c2)cc1 ZINC000004081897 194375839 /nfs/dbraw/zinc/37/58/39/194375839.db2.gz FMNJHPVEJVEDJB-QLXKLKPCSA-N 0 0 493.376 6.576 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1 ZINC000004080662 194375845 /nfs/dbraw/zinc/37/58/45/194375845.db2.gz DWLJVBSLOHQBOS-JYRCXFKTSA-N 0 0 498.966 6.435 50 30 biogenic JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc3ncccc23)N(C2CCCCC2)C1=O ZINC000004082104 194375964 /nfs/dbraw/zinc/37/59/64/194375964.db2.gz GUFJNMWXJMDDNW-CNPBBGJZSA-N 0 0 472.639 6.542 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc(Br)ccc1F)Nc1ccccc1N2 ZINC000004082933 194376008 /nfs/dbraw/zinc/37/60/08/194376008.db2.gz GPIAWUMRTMLNLL-PUAOIOHZSA-N 0 0 463.350 6.568 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(OCc3ccccc3)c1)Nc1ccccc1N2 ZINC000004082007 194376022 /nfs/dbraw/zinc/37/60/22/194376022.db2.gz RNRGBZHBFSLLLG-GOXGLGGOSA-N 0 0 472.588 7.245 50 30 JKEARN O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000004086536 194376297 /nfs/dbraw/zinc/37/62/97/194376297.db2.gz AYLWUJRGKZVCLK-LMKMVOKYSA-N 0 0 484.905 7.218 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\[C@H](C)c3ccccc3)N(C3CCCCC3)C1=O)S2 ZINC000004109230 194378581 /nfs/dbraw/zinc/37/85/81/194378581.db2.gz JDVABKASCBVMPV-HZTPOJKLSA-N 0 0 479.671 6.432 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc3ncccc3c2)N(c2ccc(O)cc2)C1=O ZINC000004109171 194378657 /nfs/dbraw/zinc/37/86/57/194378657.db2.gz FICONBBUQLCARZ-CNPBBGJZSA-N 0 0 482.590 6.119 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000004133532 194380952 /nfs/dbraw/zinc/38/09/52/194380952.db2.gz LTBMZJKQYSXAPG-JOCHJYFZSA-N 0 0 480.952 5.194 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccs2)cc(OC)c1OC ZINC000004199750 194383997 /nfs/dbraw/zinc/38/39/97/194383997.db2.gz DIESHLONXGYQBO-BZQUYTCOSA-N 0 0 462.571 5.753 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000004199733 194384096 /nfs/dbraw/zinc/38/40/96/194384096.db2.gz LHWOTOQRFIGKNX-XGCWNURASA-N 0 0 469.497 5.611 50 30 JKEARN N#Cc1c(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000004209473 194384511 /nfs/dbraw/zinc/38/45/11/194384511.db2.gz IIHOULTYWYZFHR-UHFFFAOYSA-N 0 0 491.576 5.925 50 30 aggregator JKEARN C=CCN1C2=C(C(=O)N(c3ccc(C)cc3)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000004239925 194385997 /nfs/dbraw/zinc/38/59/97/194385997.db2.gz DVNANVBXIYRCEO-MHZLTWQESA-N 0 0 465.553 5.127 50 30 JKEARN CC(=NNc1ccccc1)c1sc(-c2cc(Cl)nc(Oc3ccc(Cl)cc3)c2)nc1C ZINC000004289336 194387179 /nfs/dbraw/zinc/38/71/79/194387179.db2.gz DAXGRRHAZMMKLL-RWPZCVJISA-N 0 0 469.397 7.449 50 30 JKEARN N#Cc1ccc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000004181958 194383209 /nfs/dbraw/zinc/38/32/09/194383209.db2.gz ZBQYMDNDWXFASU-UHFFFAOYSA-N 0 0 476.916 5.539 50 30 JKEARN Cc1ccc(/N=C(/Nc2ccc(C)cc2)S[C@H]2SC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000004420941 194389588 /nfs/dbraw/zinc/38/95/88/194389588.db2.gz JMJFOHCLGYJSFZ-QHCPKHFHSA-N 0 0 461.612 6.671 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000004636592 194392756 /nfs/dbraw/zinc/39/27/56/194392756.db2.gz XHSOXKKLXRAJSS-PIKZIKFNSA-N 0 0 498.623 6.548 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004636574 194392801 /nfs/dbraw/zinc/39/28/01/194392801.db2.gz XNRJZROKYGPJGK-QFIPXVFZSA-N 0 0 472.532 6.034 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004635739 194392911 /nfs/dbraw/zinc/39/29/11/194392911.db2.gz XWSSYGVNVWBDAR-QFIPXVFZSA-N 0 0 490.909 5.974 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000004635180 194392939 /nfs/dbraw/zinc/39/29/39/194392939.db2.gz SEBVUGLINKZHKD-MHZLTWQESA-N 0 0 499.010 6.766 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004637301 194393241 /nfs/dbraw/zinc/39/32/41/194393241.db2.gz NBTUTRXWBQJLDB-QFIPXVFZSA-N 0 0 490.909 5.974 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@H]3c2cccc(OC)c2)cc1 ZINC000004653076 194393495 /nfs/dbraw/zinc/39/34/95/194393495.db2.gz QFRKPZPSVYTXOR-LYZGTLIUSA-N 0 0 495.579 5.099 50 30 JKEARN Cc1ccc(C(=NC(=S)Nc2cccc3ccccc32)NCS(=O)(=O)c2ccccc2)cc1 ZINC000004651848 194393521 /nfs/dbraw/zinc/39/35/21/194393521.db2.gz RDANHYJYZCUOPR-UHFFFAOYSA-N 0 0 473.623 5.313 50 30 JKEARN CCn1c2ccccc2c2cc([C@@H]3C(C(=O)OC[C@@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000005223680 194403996 /nfs/dbraw/zinc/40/39/96/194403996.db2.gz SHBFRAVLHSPWTB-WTYVLRPYSA-N 0 0 484.596 5.505 50 30 biogenic JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2c(F)cccc2F)=C(C)NC2=C1C(=O)CCC2 ZINC000005928442 194408507 /nfs/dbraw/zinc/40/85/07/194408507.db2.gz SPSDARWZYQSLRY-NRFANRHFSA-N 0 0 488.625 6.307 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005928467 194408743 /nfs/dbraw/zinc/40/87/43/194408743.db2.gz BQXNLFIPJGFQFJ-HSZRJFAPSA-N 0 0 495.714 6.369 50 30 JKEARN Cc1cc(C)c(NS(=O)(=O)c2ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc2)c(C)c1 ZINC000006023448 194410414 /nfs/dbraw/zinc/41/04/14/194410414.db2.gz BXXAVRWFUSAIOG-NDZAJKAJSA-N 0 0 484.621 6.742 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)Nc1ccc(SC(F)F)cc1 ZINC000006190389 194419294 /nfs/dbraw/zinc/41/92/94/194419294.db2.gz SICARTDGCGBOPY-UHFFFAOYSA-N 0 0 467.566 6.543 50 30 JKEARN COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000006191016 194419403 /nfs/dbraw/zinc/41/94/03/194419403.db2.gz OLESVROWYCOLGY-UHFFFAOYSA-N 0 0 467.606 5.123 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O ZINC000006227920 194421251 /nfs/dbraw/zinc/42/12/51/194421251.db2.gz AUIQCHWBEAERQW-STZFKDTASA-N 0 0 493.968 5.770 50 30 JKEARN COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000006136101 194413836 /nfs/dbraw/zinc/41/38/36/194413836.db2.gz GOVQZKKQHBIVCV-UHFFFAOYSA-N 0 0 479.561 5.805 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccc(F)cc3)cc2)C1=O ZINC000006378661 194425009 /nfs/dbraw/zinc/42/50/09/194425009.db2.gz FTAZQLXJJOKQTR-JLPGSUDCSA-N 0 0 489.568 6.257 50 30 JKEARN Cc1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc(-c3ccc(Br)cc3)o2)cc1 ZINC000006245475 194422159 /nfs/dbraw/zinc/42/21/59/194422159.db2.gz DLNXFWJZTPUQAD-WYMPLXKRSA-N 0 0 490.321 5.533 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(COc2ccc(F)cc2)c(C)s1 ZINC000006300107 194424300 /nfs/dbraw/zinc/42/43/00/194424300.db2.gz NIYSYLOBMCJLER-DEOSSOPVSA-N 0 0 469.578 5.552 50 30 JKEARN N#Cc1ccc(-c2ccc(Br)cc2)nc1SCC(=O)c1ccc(Br)cc1 ZINC000008400226 194441687 /nfs/dbraw/zinc/44/16/87/194441687.db2.gz DKVFMJLMWGQINP-UHFFFAOYSA-N 0 0 488.204 6.120 50 30 JKEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccccc1Br ZINC000008385225 194438672 /nfs/dbraw/zinc/43/86/72/194438672.db2.gz RBYXFIHYTDTOKD-DJUDNFEDSA-N 0 0 480.815 5.391 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(C)c2)S/C1=N\c1ccc(Cl)cc1C(F)(F)F ZINC000008385273 194439134 /nfs/dbraw/zinc/43/91/34/194439134.db2.gz ILSINODHJVIBOF-NHPMWCDOSA-N 0 0 495.954 6.122 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccc1I)Nc1cc3ccccc3cc12 ZINC000008400049 194441409 /nfs/dbraw/zinc/44/14/09/194441409.db2.gz HLUHYBTWLBXVAX-DEOSSOPVSA-N 0 0 479.361 6.754 50 30 JKEARN Cc1ccccc1[C@H]1c2ccccc2OC(c2cccs2)C1=CN=Nc1nc2ccccc2s1 ZINC000008400108 194441542 /nfs/dbraw/zinc/44/15/42/194441542.db2.gz WHXOZAICZNQWRH-WVOIHLJESA-N 0 0 479.630 7.700 50 30 JKEARN COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccc(F)cc3)S/C2=N\c2ccc(Cl)cc2)cc1 ZINC000008426764 194444276 /nfs/dbraw/zinc/44/42/76/194444276.db2.gz BPCQUBJBZUHKFD-DCBAJMHUSA-N 0 0 497.979 5.648 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008414772 194442860 /nfs/dbraw/zinc/44/28/60/194442860.db2.gz NRJWCASDYLWVIL-XMMPIXPASA-N 0 0 464.537 5.086 50 30 JKEARN CCCCCCCCCCCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425696 194443417 /nfs/dbraw/zinc/44/34/17/194443417.db2.gz XDUIMTOKMSJELB-UHFFFAOYSA-N 0 0 484.710 6.069 50 30 JKEARN C=CCn1c(Sc2cc(-c3ccccc3)c(C#N)c3nc4ccccc4n32)nnc1-c1ccccc1 ZINC000008426327 194443736 /nfs/dbraw/zinc/44/37/36/194443736.db2.gz MHFIAHNPZQWCLJ-UHFFFAOYSA-N 0 0 484.588 6.622 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)c3ccc(C)cc3C)c2C#N)cc1 ZINC000008442322 194448977 /nfs/dbraw/zinc/44/89/77/194448977.db2.gz KAPQTILPTQLPKV-UHFFFAOYSA-N 0 0 464.590 6.888 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000008442316 194449060 /nfs/dbraw/zinc/44/90/60/194449060.db2.gz JJXPMRXDTFCARZ-UHFFFAOYSA-N 0 0 451.551 6.027 50 30 JKEARN CCOC(=O)C(=Cc1ccc(N(CC)CC)cc1)C(=O)c1cc(C(C)=O)c(Nc2ccccc2)s1 ZINC000008435160 194446409 /nfs/dbraw/zinc/44/64/09/194446409.db2.gz XVTQGISZYQTMRI-ULJHMMPZSA-N 0 0 490.625 6.370 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(-c2nnc(-c3ccccc3C)o2)cc1 ZINC000008435553 194446566 /nfs/dbraw/zinc/44/65/66/194446566.db2.gz LWABWKFVOYDOOP-UHFFFAOYSA-N 0 0 476.705 9.572 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=Nc1ccccc1-c1ccccc1)c1ccccc1)CCCC2 ZINC000008445932 194450625 /nfs/dbraw/zinc/45/06/25/194450625.db2.gz WZFMMYJIMVJSJP-UHFFFAOYSA-N 0 0 480.633 7.661 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3ccc(C)cc3cc1C#N)CCCC2 ZINC000008446159 194450690 /nfs/dbraw/zinc/45/06/90/194450690.db2.gz CLICGDQGPIHQPP-UHFFFAOYSA-N 0 0 465.600 5.263 50 30 JKEARN COc1ccc2ccccc2c1/C=C1\S/C(=N\c2cccc(C)c2C)N(c2cccc(C)c2C)C1=O ZINC000008452611 194451841 /nfs/dbraw/zinc/45/18/41/194451841.db2.gz FRHFTWDPBKVKAC-IOFLIPHKSA-N 0 0 492.644 7.891 50 30 JKEARN COc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccccc4)N(C4CCCC4)C3=O)c2C)cc1 ZINC000008453566 194452519 /nfs/dbraw/zinc/45/25/19/194452519.db2.gz XDYWURUGPCQAMD-PTGCCOHDSA-N 0 0 471.626 6.649 50 30 JKEARN Cc1ccc(NC(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C ZINC000008684807 194476458 /nfs/dbraw/zinc/47/64/58/194476458.db2.gz BGXBSWUCCSBLAW-UHFFFAOYSA-N 0 0 462.582 6.400 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3cccc(F)c3)C2)cc1 ZINC000009086515 194523066 /nfs/dbraw/zinc/52/30/66/194523066.db2.gz DZVOUJLBMPENSE-MMTVBGGISA-N 0 0 456.517 5.755 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccccc1)CCC2=Cc1ccccc1 ZINC000009144999 194566354 /nfs/dbraw/zinc/56/63/54/194566354.db2.gz LSPLVWNFYQMLQZ-HAVVHWLPSA-N 0 0 493.031 7.735 50 30 JKEARN Cc1cc(C)c(NC(=O)CN(C)Cc2nc(-c3cn(CCC#N)c4ccccc34)cs2)c(C)c1 ZINC000009607839 194809488 /nfs/dbraw/zinc/80/94/88/194809488.db2.gz QQMZKTWPMXEJIB-UHFFFAOYSA-N 0 0 471.630 5.674 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000009635802 194838966 /nfs/dbraw/zinc/83/89/66/194838966.db2.gz VJBUUUDBNPBKAF-XOWTYJCDSA-N 0 0 483.655 5.456 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@@H](c1ccc(F)cc1)N2 ZINC000009635900 194839271 /nfs/dbraw/zinc/83/92/71/194839271.db2.gz RGPLZVQNNBDYQI-QXNWPYRLSA-N 0 0 488.562 7.036 50 30 JKEARN CCc1cccc(CC)c1-n1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nnc1-c1cccnc1 ZINC000009634045 194835081 /nfs/dbraw/zinc/83/50/81/194835081.db2.gz PHMXEDMBTZZQOL-HXUWFJFHSA-N 0 0 488.642 5.188 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)sc2C1 ZINC000009684086 194890950 /nfs/dbraw/zinc/89/09/50/194890950.db2.gz FRGWLHGXKRIPLA-LBPRGKRZSA-N 0 0 455.634 5.130 50 30 JKEARN N#Cc1c(SC[C@H](O)C[S@@](=O)Cc2ccccc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000009761308 194946461 /nfs/dbraw/zinc/94/64/61/194946461.db2.gz WTDHSKFUWXVDGD-PBNKOMEISA-N 0 0 482.574 5.102 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(Cl)c(Cl)c2)C1=O ZINC000009730581 194929055 /nfs/dbraw/zinc/92/90/55/194929055.db2.gz FVBSHLIHKBNQQT-YBEGLDIGSA-N 0 0 465.314 5.445 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1 ZINC000009775630 194952497 /nfs/dbraw/zinc/95/24/97/194952497.db2.gz FFWNETWPISBEIL-UHFFFAOYSA-N 0 0 461.552 6.855 50 30 JKEARN CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC ZINC000009788859 194963950 /nfs/dbraw/zinc/96/39/50/194963950.db2.gz FIFSOKZITGGIDT-HNNXBMFYSA-N 0 0 481.647 5.295 50 30 JKEARN CCCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 ZINC000009789248 194964922 /nfs/dbraw/zinc/96/49/22/194964922.db2.gz PCXGGSRUWBONHX-OAHLLOKOSA-N 0 0 466.636 5.071 50 30 JKEARN N#CCCN(C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1)c1ccc(F)cc1 ZINC000012599428 195044884 /nfs/dbraw/zinc/04/48/84/195044884.db2.gz ULLPOPJUHAYJPJ-UHFFFAOYSA-N 0 0 484.000 5.892 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(C#N)cc2)NC(=O)N1c1ccccc1 ZINC000012601199 195046491 /nfs/dbraw/zinc/04/64/91/195046491.db2.gz CXDCBVVFXOBPGE-QHCPKHFHSA-N 0 0 476.458 5.761 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=NS(=O)(=O)c1ccccc1)c1ccccc1)CCCC2 ZINC000012603700 195048487 /nfs/dbraw/zinc/04/84/87/195048487.db2.gz WPCXELILVGFURC-UHFFFAOYSA-N 0 0 468.600 5.051 50 30 JKEARN COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccccc3-c3ccccc3C#N)c2)cc1 ZINC000012605543 195051043 /nfs/dbraw/zinc/05/10/43/195051043.db2.gz WIFQTKXBXJXZSU-UHFFFAOYSA-N 0 0 483.549 5.287 50 30 JKEARN C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2sc(CC)cc2c1=O ZINC000012618276 195055710 /nfs/dbraw/zinc/05/57/10/195055710.db2.gz SRLHVEOFWPHVKH-UHFFFAOYSA-N 0 0 475.639 5.204 50 30 JKEARN COc1cc(C(=O)C(=Cc2c[nH]c3ccccc23)c2nc3cc(Cl)ccc3[nH]2)cc(OC)c1OC ZINC000012619771 195056346 /nfs/dbraw/zinc/05/63/46/195056346.db2.gz ULDXRONCNYKFME-VXLYETTFSA-N 0 0 487.943 6.147 50 30 JKEARN CC(=O)Nc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1 ZINC000012619564 195056403 /nfs/dbraw/zinc/05/64/03/195056403.db2.gz MXKSIPJPSMSBAA-CTVDDJEBSA-N 0 0 479.580 5.155 50 30 JKEARN Cc1ccc(Cl)cc1N=C1C=C(NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccccc2C1=O ZINC000012622635 195057784 /nfs/dbraw/zinc/05/77/84/195057784.db2.gz JBWNSPYVQXLCFA-RMLRFSFXSA-N 0 0 479.001 6.142 50 30 JKEARN COc1cccc(/C=C2\C[C@@H](C)Cc3c2nc2ccccc2c3C(=O)Nc2ccc(C#N)cc2)c1OC ZINC000012596109 195043414 /nfs/dbraw/zinc/04/34/14/195043414.db2.gz UUIFTTMWPPOQGP-ACXJOVJBSA-N 0 0 489.575 6.499 50 30 JKEARN N#Cc1ccc(CSc2ccccc2C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 ZINC000012599198 195044615 /nfs/dbraw/zinc/04/46/15/195044615.db2.gz WYSQPIQMNMKWTA-UHFFFAOYSA-N 0 0 469.610 5.407 50 30 JKEARN N#Cc1ccc(COC(=O)c2cc(-c3cccc(Cl)c3)nc3nc(N4CCCCC4)sc32)cc1 ZINC000012639518 195069636 /nfs/dbraw/zinc/06/96/36/195069636.db2.gz CFPLFVKUXPFPHA-UHFFFAOYSA-N 0 0 489.000 6.231 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCc4ccccc4C3)c2C#N)cc1 ZINC000012650257 195075630 /nfs/dbraw/zinc/07/56/30/195075630.db2.gz UQLBJICYWRTTOB-UHFFFAOYSA-N 0 0 491.616 5.973 50 30 JKEARN C=CCNC(=O)c1c(N)c(C(=O)c2cc3ccccc3o2)sc1Nc1ccc(C(C)C)cc1 ZINC000012651084 195075877 /nfs/dbraw/zinc/07/58/77/195075877.db2.gz WWWXVDOTIFXPOZ-UHFFFAOYSA-N 0 0 459.571 6.090 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000012652311 195076705 /nfs/dbraw/zinc/07/67/05/195076705.db2.gz NMCGRKVSDVXERR-HFJWLAOPSA-N 0 0 475.976 6.427 50 30 JKEARN O=C(Cc1cccs1)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000012652463 195076721 /nfs/dbraw/zinc/07/67/21/195076721.db2.gz COMVISFDKXTOIF-SOKVYYICSA-N 0 0 470.550 6.077 50 30 JKEARN N#Cc1ccccc1COc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1I ZINC000012628110 195060703 /nfs/dbraw/zinc/06/07/03/195060703.db2.gz IBLWXCJQFYVGNE-ODLFYWEKSA-N 0 0 478.289 5.235 50 30 JKEARN CCCNC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000012652298 195076794 /nfs/dbraw/zinc/07/67/94/195076794.db2.gz NMCGRKVSDVXERR-DWXRJYCRSA-N 0 0 475.976 6.427 50 30 JKEARN CCCCCc1ccc(C(=O)/C=C2\C=C(c3ccc(CCCCC)cc3)Oc3ccc(OC)cc32)cc1 ZINC000012652598 195076830 /nfs/dbraw/zinc/07/68/30/195076830.db2.gz FACVADLANFQVMK-QUPMIFSKSA-N 0 0 494.675 8.860 50 30 biogenic JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000012631724 195064064 /nfs/dbraw/zinc/06/40/64/195064064.db2.gz TYISBNORCPBVGG-DJUDNFEDSA-N 0 0 480.815 5.391 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000012633995 195065883 /nfs/dbraw/zinc/06/58/83/195065883.db2.gz BRFGOEPTVSSIFH-OTWHNJEPSA-N 0 0 480.703 6.066 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000012652856 195077024 /nfs/dbraw/zinc/07/70/24/195077024.db2.gz AYFWDOCIEMSDEK-YRNVUSSQSA-N 0 0 472.338 6.598 50 30 biogenic JKEARN CC(C)=CCCC1=CC[C@@H](/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)[C@H](C)C1 ZINC000012660098 195079903 /nfs/dbraw/zinc/07/99/03/195079903.db2.gz GYWGPHKZANOTEQ-DDYBWPJASA-N 0 0 467.411 6.193 50 30 biogenic JKEARN CC(C)=CCCC1=CC[C@@H](C=Nn2c(=O)[nH]c3c4cc(Br)ccc4[nH]c3c2=O)[C@H](C)C1 ZINC000012660180 195080061 /nfs/dbraw/zinc/08/00/61/195080061.db2.gz UKMPJDQLLGWRHK-HZWOONMDSA-N 0 0 483.410 5.486 50 30 biogenic JKEARN CC(C)=CCCC1=CC[C@H](C=Nn2c(=O)[nH]c3c4cc(Br)ccc4[nH]c3c2=O)[C@@H](C)C1 ZINC000012660179 195080191 /nfs/dbraw/zinc/08/01/91/195080191.db2.gz UKMPJDQLLGWRHK-IAHYRBLMSA-N 0 0 483.410 5.486 50 30 biogenic JKEARN C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3c(C)nn(Cc4ccccc4)c3Cl)c12 ZINC000012682941 195084878 /nfs/dbraw/zinc/08/48/78/195084878.db2.gz DUGDEHJITYOHPE-CCEZHUSRSA-N 0 0 469.976 5.886 50 30 JKEARN C=CCN(C(=O)/C=C/c1nc2ccccc2s1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012691508 195088732 /nfs/dbraw/zinc/08/87/32/195088732.db2.gz AOTQBQJAMHLRBE-OUKQBFOZSA-N 0 0 481.624 5.056 50 30 JKEARN CCCCCCC(CCCCCC)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000012659324 195079212 /nfs/dbraw/zinc/07/92/12/195079212.db2.gz QSUGHEVROGJTFY-UHFFFAOYSA-N 0 0 482.647 5.324 50 30 JKEARN C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 ZINC000012733140 195099356 /nfs/dbraw/zinc/09/93/56/195099356.db2.gz LIZRQCDUJJYVTB-UHFFFAOYSA-N 0 0 483.033 5.774 50 30 JKEARN C[C@@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000012777693 195122307 /nfs/dbraw/zinc/12/23/07/195122307.db2.gz ADZLPZHLBLGNES-OAHLLOKOSA-N 0 0 472.595 5.316 50 30 JKEARN N#Cc1ccc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)cc1 ZINC000012778080 195122446 /nfs/dbraw/zinc/12/24/46/195122446.db2.gz AGEJSCQDPZETDW-LJQANCHMSA-N 0 0 468.376 5.270 50 30 JKEARN COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)Nc3sc4c(c3C#N)CCC4)c2N1 ZINC000012848372 195153520 /nfs/dbraw/zinc/15/35/20/195153520.db2.gz ZUILROLVKKEWCW-VQIMIIECSA-N 0 0 487.507 5.226 50 30 JKEARN COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4sc5c(c4C#N)CCC5)c3N2)cc1 ZINC000012847750 195153103 /nfs/dbraw/zinc/15/31/03/195153103.db2.gz RVLGBTZAZJAPMG-PKOBYXMFSA-N 0 0 487.507 5.226 50 30 JKEARN CC(C)(C)[C@@H]1CCc2nc(SCc3ccc([N+](=O)[O-])cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000012855798 195157550 /nfs/dbraw/zinc/15/75/50/195157550.db2.gz JZSGQISKKQOQQC-QGZVFWFLSA-N 0 0 463.628 7.033 50 30 JKEARN CC(C)(C)[C@H]1CCc2nc(SCc3ccc([N+](=O)[O-])cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000012855806 195157645 /nfs/dbraw/zinc/15/76/45/195157645.db2.gz JZSGQISKKQOQQC-KRWDZBQOSA-N 0 0 463.628 7.033 50 30 JKEARN CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[C@H](C(C)(C)C)CC2 ZINC000012859846 195159013 /nfs/dbraw/zinc/15/90/13/195159013.db2.gz RCOCZFFUZDJSKW-OAHLLOKOSA-N 0 0 456.633 5.447 50 30 JKEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C(F)F)cc(C)c1C#N)CCCC2 ZINC000020608517 195181971 /nfs/dbraw/zinc/18/19/71/195181971.db2.gz DBZHQZHZTNJTNY-UHFFFAOYSA-N 0 0 465.547 5.047 50 30 JKEARN N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000020814307 195228843 /nfs/dbraw/zinc/22/88/43/195228843.db2.gz BVSJBLYEIRHIIY-UHFFFAOYSA-N 0 0 453.483 5.535 50 30 JKEARN CCCCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000020840571 195230041 /nfs/dbraw/zinc/23/00/41/195230041.db2.gz VPVCVCUFHLEDMT-UHFFFAOYSA-N 0 0 479.719 5.383 50 30 JKEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCN(c5cccc(Cl)c5)CC4)o3)o2)c1 ZINC000020891052 195237290 /nfs/dbraw/zinc/23/72/90/195237290.db2.gz IHGVTRXQGXYGPY-UHFFFAOYSA-N 0 0 474.948 5.674 50 30 JKEARN CCc1ccc2c(c1)-c1nnc(SCCC(C)C)nc1O[C@@H](c1ccc(C#N)cc1)N2C(C)=O ZINC000021152832 195283852 /nfs/dbraw/zinc/28/38/52/195283852.db2.gz BOZSCKIDQOVHOD-VWLOTQADSA-N 0 0 473.602 5.555 50 30 JKEARN Cc1cc(C2(c3ccc(OC[C@@H]4CO4)c(C)c3)c3ccccc3-c3ccccc32)ccc1OC[C@H]1CO1 ZINC000059229655 195395351 /nfs/dbraw/zinc/39/53/51/195395351.db2.gz ABXGZTBEQZOCEE-WMPKNSHKSA-N 0 0 490.599 6.222 50 30 JKEARN Cc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c(C)n1-c1ccc(F)cc1 ZINC000059315978 195397519 /nfs/dbraw/zinc/39/75/19/195397519.db2.gz SRARSAHEVPHOPE-SSEXGKCCSA-N 0 0 464.584 7.696 50 30 JKEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000059528194 195408971 /nfs/dbraw/zinc/40/89/71/195408971.db2.gz OHDSQYYRSIWNLE-FYJGNVAPSA-N 0 0 467.928 5.011 50 30 JKEARN N#CCCN(C(=O)COC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1)c1ccccc1F ZINC000062590163 195425376 /nfs/dbraw/zinc/42/53/76/195425376.db2.gz WTBUAXLOZZYUBI-UHFFFAOYSA-N 0 0 487.462 5.390 50 30 JKEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)N[C@H](c1ccccc1)c1cccc(Cl)c1 ZINC000062626224 195428343 /nfs/dbraw/zinc/42/83/43/195428343.db2.gz TVLAUKJOVWAJAX-RUZDIDTESA-N 0 0 484.991 5.001 50 30 JKEARN COc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)ccc1OC(F)F ZINC000253531313 195475046 /nfs/dbraw/zinc/47/50/46/195475046.db2.gz UYITYRCVDQMGBD-OWFKXIQUSA-N 0 0 458.589 7.292 50 30 JKEARN Cc1ccccc1/C=C\C(=O)c1c(=O)n(C)c2ccc(Br)cc2c1-c1ccccc1 ZINC000096265921 130003749 /nfs/dbraw/zinc/00/37/49/130003749.db2.gz FMCJAFOCJVRCOX-QINSGFPZSA-N 0 0 458.355 6.173 50 30 JKEARN COc1cc(/C=C2\CN(CC3CC3)C/C(=C\c3cc(Cl)c(O)c(OC)c3)C2=O)cc(Cl)c1O ZINC000096314567 130058349 /nfs/dbraw/zinc/05/83/49/130058349.db2.gz DIIGHKVINQRUDW-QJZPKIEXSA-N 0 0 490.383 5.184 50 30 JKEARN N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000096346563 130074096 /nfs/dbraw/zinc/07/40/96/130074096.db2.gz MAKRYRMXVIVMDF-FTJBHMTQSA-N 0 0 460.581 5.729 50 30 JKEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C\C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000096446635 130081265 /nfs/dbraw/zinc/08/12/65/130081265.db2.gz XLEAHFGHZIICHX-NQVQACBWSA-N 0 0 493.966 5.410 50 30 JKEARN Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102299919 130118878 /nfs/dbraw/zinc/11/88/78/130118878.db2.gz FTTKFDCSVAEVNL-UDTFROTESA-N 0 0 495.575 5.611 50 30 JKEARN Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(=C(O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102299923 130118933 /nfs/dbraw/zinc/11/89/33/130118933.db2.gz FTTKFDCSVAEVNL-AYSFXNBISA-N 0 0 495.575 5.611 50 30 JKEARN Cc1ccc(/N=C/c2cc(/C=N/c3ccc(C)cc3C)cc(/C=N/c3ccc(C)cc3C)c2)c(C)c1 ZINC000102310975 130119327 /nfs/dbraw/zinc/11/93/27/130119327.db2.gz ZTAUXCGYOYGHSL-OZXOVYEASA-N 0 0 471.648 8.789 50 30 JKEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102374191 130124572 /nfs/dbraw/zinc/12/45/72/130124572.db2.gz XULXOKKAPUEXBF-ZHHPLPSFSA-N 0 0 462.933 5.144 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)ccc1OC(C)C ZINC000102377686 130124794 /nfs/dbraw/zinc/12/47/94/130124794.db2.gz OEAGTGVHOVJGFL-NXLSWJSLSA-N 0 0 476.960 5.453 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)ccc1OC(C)C ZINC000102377676 130124869 /nfs/dbraw/zinc/12/48/69/130124869.db2.gz AYQQQYDKRHBXBN-ONQGDUAMSA-N 0 0 498.623 6.097 50 30 JKEARN CCCCCCCN1c2ccccc2/C(=C2\SC(=S)N(C[C@@H](CC)CCCC)C2=O)C1=O ZINC000102414123 130128482 /nfs/dbraw/zinc/12/84/82/130128482.db2.gz IUVNMAQKDHCNLI-CWJYSFMFSA-N 0 0 472.720 6.791 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/Cc3ccccc3)N(c3ccccc3)C1=O)S2 ZINC000102436149 130131024 /nfs/dbraw/zinc/13/10/24/130131024.db2.gz FMRWNWMVQMDQIC-QPRJYHLLSA-N 0 0 459.596 5.742 50 30 aggregator JKEARN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)c1OC ZINC000102482648 130136024 /nfs/dbraw/zinc/13/60/24/130136024.db2.gz XITLMJWMCNLEFB-PGVNHDJNSA-N 0 0 490.537 5.150 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102486425 130140729 /nfs/dbraw/zinc/14/07/29/130140729.db2.gz UEIAWULNEOUWDL-WRPQUVRJSA-N 0 0 494.374 5.939 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102491669 130145871 /nfs/dbraw/zinc/14/58/71/130145871.db2.gz CAKIAZIEMFVTQC-MWCANZRFSA-N 0 0 473.525 5.014 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 ZINC000102493335 130147736 /nfs/dbraw/zinc/14/77/36/130147736.db2.gz GNERAGMQUSLPQX-HOGKFDNTSA-N 0 0 458.514 5.679 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102493720 130148224 /nfs/dbraw/zinc/14/82/24/130148224.db2.gz FSGHOVKPKGDCEA-YFVVEFNMSA-N 0 0 495.619 5.972 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102493708 130148350 /nfs/dbraw/zinc/14/83/50/130148350.db2.gz FSGHOVKPKGDCEA-LODGOHBISA-N 0 0 495.619 5.972 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102496392 130150673 /nfs/dbraw/zinc/15/06/73/130150673.db2.gz BQZJMIZHUIKBCL-NXLSWJSLSA-N 0 0 484.577 5.938 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102500834 130154915 /nfs/dbraw/zinc/15/49/15/130154915.db2.gz TVPQEQVUNCXYMG-MOBKVPTQSA-N 0 0 474.969 6.193 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000102502805 130156977 /nfs/dbraw/zinc/15/69/77/130156977.db2.gz DRELZSJKGJNHQU-COUQNMRISA-N 0 0 486.593 6.430 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102504191 130158294 /nfs/dbraw/zinc/15/82/94/130158294.db2.gz RJJHOCTVQYEMBY-IUKMQXEJSA-N 0 0 456.542 5.620 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1 ZINC000102507174 130161802 /nfs/dbraw/zinc/16/18/02/130161802.db2.gz PNPPZHVDMJKQRP-MRJHHRETSA-N 0 0 460.486 5.070 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000102511982 130165955 /nfs/dbraw/zinc/16/59/55/130165955.db2.gz DBECZXGTWLAALG-AYWGPLOBSA-N 0 0 463.917 5.292 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102520270 130173045 /nfs/dbraw/zinc/17/30/45/130173045.db2.gz KQNBYINPMISPGC-ONQGDUAMSA-N 0 0 484.596 5.609 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)cc1 ZINC000102520911 130173605 /nfs/dbraw/zinc/17/36/05/130173605.db2.gz VNJTVJCIURQNDI-CJJGVWJISA-N 0 0 480.520 5.184 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)cc1 ZINC000102520902 130173640 /nfs/dbraw/zinc/17/36/40/130173640.db2.gz VNJTVJCIURQNDI-CZNAVJSXSA-N 0 0 480.520 5.184 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102525957 130178396 /nfs/dbraw/zinc/17/83/96/130178396.db2.gz YGYNBQJKRKRKQH-NXLSWJSLSA-N 0 0 498.604 6.229 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3cccc(F)c3)nc2c(C)c1 ZINC000102529399 130182857 /nfs/dbraw/zinc/18/28/57/130182857.db2.gz GMWDDDSIYRNFRV-ASBZNUFUSA-N 0 0 464.543 5.740 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102533633 130187348 /nfs/dbraw/zinc/18/73/48/130187348.db2.gz KPESIDQOXOEZMG-SADKCHQCSA-N 0 0 471.494 5.139 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102540678 130196071 /nfs/dbraw/zinc/19/60/71/130196071.db2.gz NYMPRWMTGMDGST-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000102541839 130197649 /nfs/dbraw/zinc/19/76/49/130197649.db2.gz QNDZYNSYEJQHJY-NHFXJNLRSA-N 0 0 473.743 5.664 50 30 JKEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OCc2ccccc2)c1 ZINC000102554500 130205039 /nfs/dbraw/zinc/20/50/39/130205039.db2.gz DHKPORQZQVMWPT-NREPNLDQSA-N 0 0 468.553 5.497 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102556010 130205850 /nfs/dbraw/zinc/20/58/50/130205850.db2.gz YMILRCTUDKMZIM-NPJIAGGLSA-N 0 0 490.556 5.577 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3ccccc3)cc2)c1 ZINC000102558403 130207688 /nfs/dbraw/zinc/20/76/88/130207688.db2.gz OLWPFSZHMJCRCY-SBXHHDGASA-N 0 0 482.561 5.657 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102577501 130215483 /nfs/dbraw/zinc/21/54/83/130215483.db2.gz YDPAJLCQFIJSRQ-SBXHHDGASA-N 0 0 460.530 5.487 50 30 JKEARN COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102597642 130219905 /nfs/dbraw/zinc/21/99/05/130219905.db2.gz XUNIOMHLRQYRQV-HOGKFDNTSA-N 0 0 499.441 5.055 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102612305 130223858 /nfs/dbraw/zinc/22/38/58/130223858.db2.gz XTVBWNQVJIQWSS-AYWGPLOBSA-N 0 0 491.927 5.152 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 ZINC000102625343 130226588 /nfs/dbraw/zinc/22/65/88/130226588.db2.gz IWDRHCLCASNBQV-AYWGPLOBSA-N 0 0 462.933 5.041 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000102643689 130229300 /nfs/dbraw/zinc/22/93/00/130229300.db2.gz UEIAWULNEOUWDL-BBHOXHGRSA-N 0 0 494.374 5.939 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102647742 130230426 /nfs/dbraw/zinc/23/04/26/130230426.db2.gz HMYUUOGIGAUVKA-XCSSDTEYSA-N 0 0 487.552 5.404 50 30 JKEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000102650385 130231484 /nfs/dbraw/zinc/23/14/84/130231484.db2.gz JTPZCYABQWLUPO-PLWHFILJSA-N 0 0 469.537 5.031 50 30 JKEARN N#CC(C#N)[C@@H](c1ccc(Cl)cc1)C1C(=O)[C@@H](c2ccccc2)C(=S)[C@@H](c2ccccc2)C1=O ZINC000102669819 130235138 /nfs/dbraw/zinc/23/51/38/130235138.db2.gz JHLGZEJHQPOMRM-TZRRMPRUSA-N 0 0 482.992 6.419 50 30 JKEARN CCCCSC1(SCCCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@]12C#N ZINC000102683555 130236891 /nfs/dbraw/zinc/23/68/91/130236891.db2.gz BJZOVPLVGKMJJW-NHTMILBNSA-N 0 0 467.708 5.736 50 30 aggregator JKEARN C=CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(OCC)cc4)=NN32)cc1OC ZINC000102688946 130237281 /nfs/dbraw/zinc/23/72/81/130237281.db2.gz IWKZFLZELHBTNM-YWEHKCAJSA-N 0 0 490.987 6.554 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN32)cc1 ZINC000102689931 130237801 /nfs/dbraw/zinc/23/78/01/130237801.db2.gz HQQNTUZRFYWGMZ-AHWVRZQESA-N 0 0 481.379 6.809 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(CC)cc3s2)c1 ZINC000102693158 130239438 /nfs/dbraw/zinc/23/94/38/130239438.db2.gz MFWFRKWDSWLNCK-AYWGPLOBSA-N 0 0 488.565 5.867 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102698978 130245704 /nfs/dbraw/zinc/24/57/04/130245704.db2.gz WDRABGFJKMCAKC-ONQGDUAMSA-N 0 0 494.547 5.492 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c(C)c1 ZINC000102707612 130254069 /nfs/dbraw/zinc/25/40/69/130254069.db2.gz OPYPNRBAVKOSDN-ZHHPLPSFSA-N 0 0 462.571 5.252 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)o2)cc1C ZINC000102708392 130254793 /nfs/dbraw/zinc/25/47/93/130254793.db2.gz JFEPAEMFIVCECP-COUQNMRISA-N 0 0 488.565 5.758 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102709532 130255907 /nfs/dbraw/zinc/25/59/07/130255907.db2.gz YGDYCCQOPKTOPR-UUALVTFQSA-N 0 0 485.580 5.205 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102711324 130257712 /nfs/dbraw/zinc/25/77/12/130257712.db2.gz VNQUYLDPVBXELP-AYWGPLOBSA-N 0 0 471.981 5.141 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(C(C)(C)C)cc2)no1 ZINC000102713153 130259477 /nfs/dbraw/zinc/25/94/77/130259477.db2.gz FYGFMSYJLHFAEL-ZHHPLPSFSA-N 0 0 456.498 5.653 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccco2)cc1C ZINC000102715092 130261279 /nfs/dbraw/zinc/26/12/79/130261279.db2.gz SILPAHLUXKERKV-IAMBOQNYSA-N 0 0 474.538 5.449 50 30 JKEARN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000102716875 130263193 /nfs/dbraw/zinc/26/31/93/130263193.db2.gz LMZIAIBETJQMTB-CZNAVJSXSA-N 0 0 496.588 5.652 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccncc3)cc2)c1 ZINC000102719110 130264976 /nfs/dbraw/zinc/26/49/76/130264976.db2.gz HXDSKTVRMMECHU-CJJGVWJISA-N 0 0 480.520 5.184 50 30 JKEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102721761 130267445 /nfs/dbraw/zinc/26/74/45/130267445.db2.gz MOIPRCYPURHORJ-LFVOPCPISA-N 0 0 496.610 5.439 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000102733628 130277999 /nfs/dbraw/zinc/27/79/99/130277999.db2.gz AUEQMAWTYIHNAD-NPJIAGGLSA-N 0 0 490.987 5.844 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2cccs2)cc1C ZINC000102734122 130278287 /nfs/dbraw/zinc/27/82/87/130278287.db2.gz DGJXLSKZXSEYKX-IAMBOQNYSA-N 0 0 490.606 5.918 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102735136 130279215 /nfs/dbraw/zinc/27/92/15/130279215.db2.gz DKJWEOUGMBVONB-MWCANZRFSA-N 0 0 457.526 5.348 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102735154 130279259 /nfs/dbraw/zinc/27/92/59/130279259.db2.gz FSHBSARVZIPSHB-RPUIFAKWSA-N 0 0 459.929 5.285 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102735151 130279344 /nfs/dbraw/zinc/27/93/44/130279344.db2.gz FSHBSARVZIPSHB-CIKQMSCWSA-N 0 0 459.929 5.285 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000102735431 130280100 /nfs/dbraw/zinc/28/01/00/130280100.db2.gz GPJGTWMOIIVBCG-NYSCORLISA-N 0 0 474.582 5.390 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000102771175 130296024 /nfs/dbraw/zinc/29/60/24/130296024.db2.gz AOHABQPCTVVWBB-HALAOQOWSA-N 0 0 498.560 5.260 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000102771431 130296739 /nfs/dbraw/zinc/29/67/39/130296739.db2.gz YTJUUZARZNWQBU-CMAXRPJBSA-N 0 0 496.588 5.863 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102797671 130306429 /nfs/dbraw/zinc/30/64/29/130306429.db2.gz ZMFQQJVMAYGDJY-NPJIAGGLSA-N 0 0 470.569 5.400 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC ZINC000102798976 130307604 /nfs/dbraw/zinc/30/76/04/130307604.db2.gz LYZAYIJICOXNDP-NHFXJNLRSA-N 0 0 484.961 5.057 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102800244 130309548 /nfs/dbraw/zinc/30/95/48/130309548.db2.gz MOBMIJLRNWUOEG-WOOAAIBNSA-N 0 0 499.386 5.157 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102801298 130310220 /nfs/dbraw/zinc/31/02/20/130310220.db2.gz PZCAXJKGSGJMNX-SELCWUDQSA-N 0 0 482.583 5.049 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102802786 130310610 /nfs/dbraw/zinc/31/06/10/130310610.db2.gz MJCAWNYYDCSLIU-NXLSWJSLSA-N 0 0 456.542 5.010 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(Br)c2)cc1 ZINC000102803221 130310882 /nfs/dbraw/zinc/31/08/82/130310882.db2.gz YXTIWNVXAQBCIC-JBCNATCCSA-N 0 0 464.315 5.084 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000102817951 130315162 /nfs/dbraw/zinc/31/51/62/130315162.db2.gz NLZLRWOSCGXJMN-UHFFFAOYSA-N 0 0 488.632 6.325 50 30 JKEARN CCCCCCCCCOC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000102818170 130315440 /nfs/dbraw/zinc/31/54/40/130315440.db2.gz BDXQIDNRRKKQIA-UHFFFAOYSA-N 0 0 460.578 6.072 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc([C@H](C)CC)cc2)c2nc3ccccc3nc12 ZINC000102818275 130315493 /nfs/dbraw/zinc/31/54/93/130315493.db2.gz NXXNDWYKSYXRHW-LJQANCHMSA-N 0 0 457.622 6.370 50 30 JKEARN C=CCN(C(=S)Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000102834467 130319290 /nfs/dbraw/zinc/31/92/90/130319290.db2.gz IZMIVWZHWJVVMY-NRFANRHFSA-N 0 0 472.010 5.036 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1 ZINC000102857941 130327781 /nfs/dbraw/zinc/32/77/81/130327781.db2.gz FWGWPZZCORAQPU-NHFXJNLRSA-N 0 0 478.551 5.001 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000102858068 130328244 /nfs/dbraw/zinc/32/82/44/130328244.db2.gz PIXUHPFZCVWREP-HFEWCJDKSA-N 0 0 474.969 6.193 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000102862185 130334072 /nfs/dbraw/zinc/33/40/72/130334072.db2.gz RSUCWLFRLCFGTP-YDJIHCHBSA-N 0 0 468.962 5.357 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000102862191 130334117 /nfs/dbraw/zinc/33/41/17/130334117.db2.gz RSUCWLFRLCFGTP-NHFXJNLRSA-N 0 0 468.962 5.357 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102864627 130336575 /nfs/dbraw/zinc/33/65/75/130336575.db2.gz KELDXXSYRJEJEG-AYWGPLOBSA-N 0 0 470.550 5.630 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 ZINC000102865557 130338147 /nfs/dbraw/zinc/33/81/47/130338147.db2.gz VZSIAGNFWGEJIS-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102865789 130338270 /nfs/dbraw/zinc/33/82/70/130338270.db2.gz YUSQYFIADFMSHU-MOBKVPTQSA-N 0 0 472.566 6.122 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102868834 130341850 /nfs/dbraw/zinc/34/18/50/130341850.db2.gz NZCVRPPRIRGUAE-NPJIAGGLSA-N 0 0 490.556 5.577 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1 ZINC000102872188 130343610 /nfs/dbraw/zinc/34/36/10/130343610.db2.gz FFRSHNWFBVRDMS-NPJIAGGLSA-N 0 0 485.561 5.850 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 ZINC000102875542 130347551 /nfs/dbraw/zinc/34/75/51/130347551.db2.gz BNKJNRVRIPATTD-IOUQRVAPSA-N 0 0 453.538 5.194 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000102876853 130349371 /nfs/dbraw/zinc/34/93/71/130349371.db2.gz VHQLJXGOUGTVAK-ZZIWUOEGSA-N 0 0 484.577 5.938 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102876989 130349793 /nfs/dbraw/zinc/34/97/93/130349793.db2.gz WKHZIKLGSZDDBT-WOOAAIBNSA-N 0 0 454.935 5.048 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000102876903 130349810 /nfs/dbraw/zinc/34/98/10/130349810.db2.gz NFZOUNWDGWQZPF-KXDYMIPJSA-N 0 0 483.564 5.073 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)sc1C ZINC000102877317 130350286 /nfs/dbraw/zinc/35/02/86/130350286.db2.gz CNZQTYWDFUMOLZ-MRJHHRETSA-N 0 0 464.562 5.823 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1OC ZINC000102877320 130350547 /nfs/dbraw/zinc/35/05/47/130350547.db2.gz SUNXTWLPZNCVAP-YDJIHCHBSA-N 0 0 492.578 5.310 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000102877549 130350934 /nfs/dbraw/zinc/35/09/34/130350934.db2.gz FEMFPOSFJZCIGV-MRJHHRETSA-N 0 0 453.416 5.340 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1 ZINC000102877544 130350969 /nfs/dbraw/zinc/35/09/69/130350969.db2.gz FEMFPOSFJZCIGV-JBCNATCCSA-N 0 0 453.416 5.340 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)o2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000102878867 130353412 /nfs/dbraw/zinc/35/34/12/130353412.db2.gz AVSKRZCLTXMKQY-IAMBOQNYSA-N 0 0 474.538 5.449 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102880185 130355772 /nfs/dbraw/zinc/35/57/72/130355772.db2.gz ACSPCLUBONSFSD-YMMFOPJESA-N 0 0 459.929 5.285 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)nc2c(C)c1 ZINC000102881554 130358719 /nfs/dbraw/zinc/35/87/19/130358719.db2.gz LJRKWLFCSXAOTC-IAMBOQNYSA-N 0 0 474.969 6.193 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102881947 130359252 /nfs/dbraw/zinc/35/92/52/130359252.db2.gz VPRLHVMPHKBKBD-XZIUATRESA-N 0 0 453.966 5.238 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102881952 130359393 /nfs/dbraw/zinc/35/93/93/130359393.db2.gz VPRLHVMPHKBKBD-LQQVSHDKSA-N 0 0 453.966 5.238 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102891347 130372733 /nfs/dbraw/zinc/37/27/33/130372733.db2.gz WCSFHLPGIJSOGT-IUKMQXEJSA-N 0 0 484.508 5.170 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102891344 130372741 /nfs/dbraw/zinc/37/27/41/130372741.db2.gz WCSFHLPGIJSOGT-NPJIAGGLSA-N 0 0 484.508 5.170 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000102891527 130373439 /nfs/dbraw/zinc/37/34/39/130373439.db2.gz VNWUOLBHFDUFTF-ZHHPLPSFSA-N 0 0 496.346 5.387 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102892237 130374315 /nfs/dbraw/zinc/37/43/15/130374315.db2.gz PEGBKCHFGVNBNT-SBXHHDGASA-N 0 0 454.482 5.161 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102893904 130376153 /nfs/dbraw/zinc/37/61/53/130376153.db2.gz LEHOBDZFTHHAGM-SBXHHDGASA-N 0 0 474.557 5.696 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000102894147 130376167 /nfs/dbraw/zinc/37/61/67/130376167.db2.gz BPMZMMXQIQELNJ-YDJIHCHBSA-N 0 0 452.279 5.215 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102895136 130377339 /nfs/dbraw/zinc/37/73/39/130377339.db2.gz YAIGOBAICXDWBB-IUKMQXEJSA-N 0 0 456.542 5.053 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102895915 130377793 /nfs/dbraw/zinc/37/77/93/130377793.db2.gz YYUNSSNRDZPJSE-ONQGDUAMSA-N 0 0 494.547 5.492 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000102896384 130377925 /nfs/dbraw/zinc/37/79/25/130377925.db2.gz KICGFZQYNWRKTI-NGAXIMOQSA-N 0 0 498.579 5.206 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 ZINC000102924965 130395091 /nfs/dbraw/zinc/39/50/91/130395091.db2.gz RDALMZYRUGVJSD-ZHHPLPSFSA-N 0 0 488.540 5.769 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102926212 130397587 /nfs/dbraw/zinc/39/75/87/130397587.db2.gz ZPLZRGVFXKGMRP-HFEWCJDKSA-N 0 0 492.959 6.332 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000102926229 130397597 /nfs/dbraw/zinc/39/75/97/130397597.db2.gz QHKRHQKPYWEKKX-QOJBNDRUSA-N 0 0 464.543 5.740 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000102926246 130397656 /nfs/dbraw/zinc/39/76/56/130397656.db2.gz NCCKBFHOWRJNBX-NPJIAGGLSA-N 0 0 482.492 5.410 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102933147 130414721 /nfs/dbraw/zinc/41/47/21/130414721.db2.gz KKIWWQQWUPCUDB-MRJHHRETSA-N 0 0 471.494 5.139 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)CC(C)C ZINC000102995626 130442899 /nfs/dbraw/zinc/44/28/99/130442899.db2.gz YAGJPDQGROOKRH-UHFFFAOYSA-N 0 0 472.645 6.491 50 30 JKEARN CCCCCCCCCC(=O)N(CCC)CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1 ZINC000102997624 130444283 /nfs/dbraw/zinc/44/42/83/130444283.db2.gz RMMCJTBIGYRUOO-UHFFFAOYSA-N 0 0 454.655 6.496 50 30 JKEARN CCCCCCCCCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2)n1 ZINC000102998285 130444687 /nfs/dbraw/zinc/44/46/87/130444687.db2.gz FRFVHFNWXKMUID-GOTSBHOMSA-N 0 0 485.694 6.020 50 30 JKEARN CCCCCCCCCCCC(=O)N1CCC2(CC1)Nc1ccc(Br)cc1C(=O)N2 ZINC000102999840 130445737 /nfs/dbraw/zinc/44/57/37/130445737.db2.gz ALYLLWIOOHYNNG-UHFFFAOYSA-N 0 0 478.475 5.844 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000103534333 130642388 /nfs/dbraw/zinc/64/23/88/130642388.db2.gz HZRMDKUQWLAMGL-NOZRDPDXSA-N 0 0 485.798 7.454 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N\c1cc([N+](=O)[O-])ccc1C ZINC000103715639 130656306 /nfs/dbraw/zinc/65/63/06/130656306.db2.gz FCKNDCOZRIULOO-BIPTWJSYSA-N 0 0 492.479 5.068 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1\S/C(=N/c3ccc4ccccc4c3)N(c3ccccc3)C1=O)S2 ZINC000103752124 130659351 /nfs/dbraw/zinc/65/93/51/130659351.db2.gz ZGRGHEQUVBNRFI-RKOBSWPNSA-N 0 0 495.629 7.027 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000018137189 517504849 /nfs/dbraw/zinc/50/48/49/517504849.db2.gz FCZOFSDZBVAUFP-NDEPHWFRSA-N 0 0 454.545 6.211 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000033740568 517804742 /nfs/dbraw/zinc/80/47/42/517804742.db2.gz FMJFAZQGUYXUIC-QGLIMSILSA-N 0 0 487.596 5.308 50 30 JKEARN Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCN(C(=O)c3cccc(C#N)c3)[C@H](C)C1)=N2 ZINC000034813816 518190024 /nfs/dbraw/zinc/19/00/24/518190024.db2.gz BBXVTJORGOEEQQ-HXUWFJFHSA-N 0 0 450.542 5.206 50 30 JKEARN Brc1cc2c(cc1/C=N/c1ccc3nc(-c4ccc5ccccc5c4)oc3c1)OCO2 ZINC000003102975 518208492 /nfs/dbraw/zinc/20/84/92/518208492.db2.gz WWJCCWOHZAHQIJ-UVHMKAGCSA-N 0 0 471.310 6.890 50 30 JKEARN Brc1ccc(/C=N/c2c(-c3ccccc3)c(-c3ccccc3)nn2-c2ccccc2)cc1 ZINC000003091065 518209288 /nfs/dbraw/zinc/20/92/88/518209288.db2.gz RRCMIFJUNQOUJB-TWKHWXDSSA-N 0 0 478.393 7.719 50 30 JKEARN Brc1ccc(/C=N/n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1 ZINC000009144530 518209880 /nfs/dbraw/zinc/20/98/80/518209880.db2.gz HRPSPKKVLNQKGD-ZVHZXABRSA-N 0 0 450.365 5.277 50 30 JKEARN Brc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/C=N\n3cnnc3)cc2)cc1 ZINC000032120383 518215496 /nfs/dbraw/zinc/21/54/96/518215496.db2.gz SGASLFZECLGWMB-GSOYBGKMSA-N 0 0 471.362 5.279 50 30 JKEARN Brc1ccc2nc(N=NCc3ccc4cccnc4c3)nc(-c3ccccc3)c2c1 ZINC000009354831 518218461 /nfs/dbraw/zinc/21/84/61/518218461.db2.gz RNMRNCYRNUPCHW-JFLMPSFJSA-N 0 0 454.331 6.054 50 30 JKEARN Brc1ccccc1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000008695510 518224668 /nfs/dbraw/zinc/22/46/68/518224668.db2.gz GGBHYABTCAWTMW-BUVRLJJBSA-N 0 0 460.339 5.567 50 30 JKEARN C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1ccc(OC)cc1OC)C2 ZINC000014990178 518251446 /nfs/dbraw/zinc/25/14/46/518251446.db2.gz AURJIRKZDLQCAA-UHFFFAOYSA-N 0 0 477.582 5.178 50 30 JKEARN C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1cc(OC)cc(OC)c1)C2 ZINC000012512146 518251715 /nfs/dbraw/zinc/25/17/15/518251715.db2.gz XAFSGUIEPPUGHS-UHFFFAOYSA-N 0 0 477.582 5.178 50 30 JKEARN C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O ZINC000033436859 518264484 /nfs/dbraw/zinc/26/44/84/518264484.db2.gz UVADLPLWRDFWLS-NVMNQCDNSA-N 0 0 482.772 5.904 50 30 JKEARN C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O ZINC000002929697 518264947 /nfs/dbraw/zinc/26/49/47/518264947.db2.gz MGQWKRXIGDCIQM-PXLXIMEGSA-N 0 0 451.519 5.201 50 30 JKEARN CC(=O)c1ccc(N=C2S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C2CCCCC2)cc1 ZINC000004108278 518300138 /nfs/dbraw/zinc/30/01/38/518300138.db2.gz DQBPNJGJFBKDLF-SMTACHQSSA-N 0 0 498.073 6.849 50 30 JKEARN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000009295806 518316039 /nfs/dbraw/zinc/31/60/39/518316039.db2.gz YCESFQPUEAHEAX-BOPFTXTBSA-N 0 0 478.751 5.364 50 30 JKEARN C#CCOc1ccc(C=C2SC(Nc3ccc(OCC)cc3)=C(C(=O)OCC)C2=O)cc1OCC ZINC000002972589 518322343 /nfs/dbraw/zinc/32/23/43/518322343.db2.gz VYTLZRLSRVQFEX-QJOMJCCJSA-N 0 0 493.581 5.040 50 30 JKEARN CC(=O)c1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 ZINC000020575768 518343501 /nfs/dbraw/zinc/34/35/01/518343501.db2.gz OKDOUBUTQQWBPD-NDENLUEZSA-N 0 0 472.975 5.090 50 30 JKEARN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012876702 518352675 /nfs/dbraw/zinc/35/26/75/518352675.db2.gz FVYCOTAPXWJMBP-DSGFBYBFSA-N 0 0 492.635 5.142 50 30 JKEARN C(=N/c1cc2c3c(c1)[C@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1)\c1cccc2ccccc12 ZINC000018173373 518377728 /nfs/dbraw/zinc/37/77/28/518377728.db2.gz AZOMFUIEYVFQCN-WOOSFATOSA-N 0 0 478.639 8.468 50 30 JKEARN C(=N/c1ccccc1-c1ccccc1/N=C/c1ccc2ccccc2c1)\c1ccc2ccccc2c1 ZINC000003195912 518378594 /nfs/dbraw/zinc/37/85/94/518378594.db2.gz JCDNINBVXAPQKB-VJTPSNAYSA-N 0 0 460.580 9.161 50 30 JKEARN CC(=O)c1ccc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000009355004 518386738 /nfs/dbraw/zinc/38/67/38/518386738.db2.gz ULYXBWXUBNQIEQ-OUKQBFOZSA-N 0 0 489.380 5.805 50 30 JKEARN CC(=O)c1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)c1 ZINC000015867226 518429580 /nfs/dbraw/zinc/42/95/80/518429580.db2.gz XFHCWOLBXWQINE-HHHXNRCGSA-N 0 0 455.514 5.101 50 30 JKEARN CC(=[NH+][N-]c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000012342927 518454002 /nfs/dbraw/zinc/45/40/02/518454002.db2.gz MHZMNJZWAJXWCN-HLMFOPADSA-N 0 0 469.501 6.166 50 30 JKEARN CC(N=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1)c1nc2ccccc2n1C ZINC000009144957 518455306 /nfs/dbraw/zinc/45/53/06/518455306.db2.gz KRCHRYYWFMLUAP-FDVSRXAVSA-N 0 0 471.362 5.782 50 30 JKEARN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@@H]3c1ccccc1)c1ccc(C)cc1 ZINC000009216386 518456900 /nfs/dbraw/zinc/45/69/00/518456900.db2.gz DBHFNUSCVQDIRI-PNZDGZDRSA-N 0 0 477.524 5.365 50 30 JKEARN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@H]3c1ccccc1)c1ccccc1 ZINC000009583877 518457853 /nfs/dbraw/zinc/45/78/53/518457853.db2.gz ZENNPOFKJWMKCN-DKYOOBLCSA-N 0 0 463.497 5.057 50 30 JKEARN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1cc(O)ccc1[C@H]3c1ccccc1)c1ccc(C)cc1 ZINC000009216387 518458006 /nfs/dbraw/zinc/45/80/06/518458006.db2.gz DBHFNUSCVQDIRI-RFPUYBDHSA-N 0 0 477.524 5.365 50 30 JKEARN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000012362240 518460277 /nfs/dbraw/zinc/46/02/77/518460277.db2.gz AOTRTQCPGKMPBM-BATDETSNSA-N 0 0 472.803 6.414 50 30 JKEARN CC(N=Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1cccc([N+](=O)[O-])c1 ZINC000012343298 518463547 /nfs/dbraw/zinc/46/35/47/518463547.db2.gz NNVZYHMPKMBDAU-LQKURTRISA-N 0 0 488.345 6.317 50 30 JKEARN Cc1ccc(-c2nc3ccccc3c(N=NC(C)c3ccc(I)cc3)n2)cc1 ZINC000016667001 518467489 /nfs/dbraw/zinc/46/74/89/518467489.db2.gz YMJQFOGITACISX-JVWAILMASA-N 0 0 478.337 6.046 50 30 JKEARN CC(N=Nc1nc2ccc(Br)cc2c(-c2ccccc2)n1)c1nc2ccccc2[nH]1 ZINC000009363740 518469189 /nfs/dbraw/zinc/46/91/89/518469189.db2.gz KFVHFKPKCQRWAO-IPPBACCNSA-N 0 0 457.335 5.772 50 30 JKEARN CC(=[NH+][C@H](C)C1C2CC3CC(C2)CC1C3)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000004641147 518471879 /nfs/dbraw/zinc/47/18/79/518471879.db2.gz CTFWGCMFFHJCJJ-FNVCDQHYSA-N 0 0 488.579 6.064 50 30 JKEARN C/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccccc1)c1cccs1 ZINC000009304768 518471925 /nfs/dbraw/zinc/47/19/25/518471925.db2.gz WTZJSWCRZWHEON-PYHKUYJSSA-N 0 0 499.596 5.294 50 30 JKEARN C/C(=N\Oc1ccc2c(n1)nc(C(F)(F)F)cc2C(F)(F)F)c1ccc(Cl)cc1Cl ZINC000008873732 518471992 /nfs/dbraw/zinc/47/19/92/518471992.db2.gz WVYBFGAAQCEPHP-JBQSXSRFSA-N 0 0 468.184 6.777 50 30 JKEARN C/C(=N\OCc1nc2c3c(ncn2n1)oc(-c1ccccc1)c3-c1ccccc1)c1cccs1 ZINC000009434464 518472106 /nfs/dbraw/zinc/47/21/06/518472106.db2.gz BVNQHNLEDZFLPC-OCSSWDANSA-N 0 0 465.538 6.207 50 30 JKEARN CC(C)(C)C(=O)C=C(NN=c1nc(-c2ccccc2)c2cc(Br)ccc2[nH]1)C(F)(F)F ZINC000009008291 518555021 /nfs/dbraw/zinc/55/50/21/518555021.db2.gz NNLPMBKCTRAWNI-RHANQZHGSA-N 0 0 493.327 6.395 50 30 JKEARN C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CC(C)(C)OC3 ZINC000001833954 518584619 /nfs/dbraw/zinc/58/46/19/518584619.db2.gz KNMUACYSFHTCLN-UHFFFAOYSA-N 0 0 477.449 5.608 50 30 JKEARN C=C(C)C(=O)Nc1ccc(Cl)c(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1 ZINC000012379168 518586280 /nfs/dbraw/zinc/58/62/80/518586280.db2.gz GVZNQFXRDXKCOM-UHFFFAOYSA-N 0 0 472.159 5.977 50 30 JKEARN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2Cc1ccccc1 ZINC000014744203 518590211 /nfs/dbraw/zinc/59/02/11/518590211.db2.gz OTCFBDRMTGFIGQ-WMZHIEFXSA-N 0 0 490.604 5.145 50 30 JKEARN C=C(C)CN(CC)C(=O)/C=C1/Sc2ccccc2N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000037384366 518590999 /nfs/dbraw/zinc/59/09/99/518590999.db2.gz PYYZUEDNAMQVTK-FYJGNVAPSA-N 0 0 460.521 5.653 50 30 JKEARN C=C(C)CN(CC)C(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1-c1ccc(OCC)cc1 ZINC000003304553 518593144 /nfs/dbraw/zinc/59/31/44/518593144.db2.gz UIVPAALCBRHHKA-UHFFFAOYSA-N 0 0 475.618 5.331 50 30 JKEARN C=C(C)CN(CC)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1 ZINC000012016253 518593530 /nfs/dbraw/zinc/59/35/30/518593530.db2.gz XXAYNYCGRHMHGN-UHFFFAOYSA-N 0 0 465.406 5.410 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002230041 518641012 /nfs/dbraw/zinc/64/10/12/518641012.db2.gz OKCKVANWUBAZAF-UHFFFAOYSA-N 0 0 456.611 5.829 50 30 JKEARN C=C(C)Cn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000012379187 518641244 /nfs/dbraw/zinc/64/12/44/518641244.db2.gz CSGMGXFYDZTDIY-UHFFFAOYSA-N 0 0 481.470 6.485 50 30 JKEARN C=C(C)Cn1nc(SCC(=O)Nc2ccc(C)cc2)n2c1nc1c(c2=O)C(C)(C)Cc2ccccc2-1 ZINC000015839540 518641920 /nfs/dbraw/zinc/64/19/20/518641920.db2.gz HSDRJZPKZQWXOL-UHFFFAOYSA-N 0 0 499.640 5.007 50 30 JKEARN C=C(C)Cn1nc(SCC(=O)Nc2cccc(C)c2)n2c1nc1c(c2=O)C(C)(C)Cc2ccccc2-1 ZINC000015839538 518643279 /nfs/dbraw/zinc/64/32/79/518643279.db2.gz YFEAZZWSEWGZCD-UHFFFAOYSA-N 0 0 499.640 5.007 50 30 JKEARN C=C(C)Cn1nc(SCC(=O)Nc2ccccc2)n2c1nc1c(c2=O)[C@@](C)(CC)Cc2ccccc2-1 ZINC000015839534 518643287 /nfs/dbraw/zinc/64/32/87/518643287.db2.gz HMOZCWCHHLOOCU-NDEPHWFRSA-N 0 0 499.640 5.089 50 30 JKEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c1 ZINC000015836292 518646661 /nfs/dbraw/zinc/64/66/61/518646661.db2.gz ADQNHJPUGAJHLB-UHFFFAOYSA-N 0 0 467.610 5.411 50 30 JKEARN C=C(CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CCC3)c1ccccc1 ZINC000009860915 518649866 /nfs/dbraw/zinc/64/98/66/518649866.db2.gz OXBFDCOKTGOODT-UHFFFAOYSA-N 0 0 470.623 5.698 50 30 JKEARN C=C(Cl)CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(OC)cc1 ZINC000011787383 518652405 /nfs/dbraw/zinc/65/24/05/518652405.db2.gz YLEUVEJXBBCWNO-UHFFFAOYSA-N 0 0 482.915 5.069 50 30 JKEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2c(C)onc2-c2ccccc2)n1C ZINC000012330466 518652429 /nfs/dbraw/zinc/65/24/29/518652429.db2.gz HQAMWFUIQILELM-FQEVSTJZSA-N 0 0 494.020 5.337 50 30 JKEARN C=C(Cl)CSc1nnc(CNC(=O)c2cccc3ccccc32)n1-c1ccc(OC)cc1 ZINC000012038222 518653282 /nfs/dbraw/zinc/65/32/82/518653282.db2.gz TVOVEZVXCJKNFK-UHFFFAOYSA-N 0 0 464.978 5.204 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1COC(=O)c1ccc(Cl)cc1 ZINC000009301962 518663940 /nfs/dbraw/zinc/66/39/40/518663940.db2.gz GWRGBUFHKHVTFS-OMUKXZKBSA-N 0 0 499.047 7.175 50 30 JKEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1CN(C)CC(=O)OCC ZINC000035361938 518664155 /nfs/dbraw/zinc/66/41/55/518664155.db2.gz ZWANHAMRZWYVDW-MMETVNMOSA-N 0 0 459.627 5.159 50 30 biogenic JKEARN C=C1N(N(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=O)O[C@@]1(C)CC(C)(C)c1ccccc1 ZINC000012402018 518666564 /nfs/dbraw/zinc/66/65/64/518666564.db2.gz VSIYHFHNZYIFKG-LJAQVGFWSA-N 0 0 468.553 5.977 50 30 JKEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303115 518715209 /nfs/dbraw/zinc/71/52/09/518715209.db2.gz KVVWNHKATQHKKI-JOCHJYFZSA-N 0 0 467.585 5.142 50 30 JKEARN C=CCC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036303288 518715882 /nfs/dbraw/zinc/71/58/82/518715882.db2.gz BOCDOASZLHHNKH-HSZRJFAPSA-N 0 0 467.585 5.142 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307506 518718306 /nfs/dbraw/zinc/71/83/06/518718306.db2.gz PLKVVMSYUGKTPI-HSZRJFAPSA-N 0 0 475.564 5.941 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306363 518718368 /nfs/dbraw/zinc/71/83/68/518718368.db2.gz JGSMBAVIEYPBCN-XMMPIXPASA-N 0 0 471.601 6.110 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036303323 518718421 /nfs/dbraw/zinc/71/84/21/518718421.db2.gz ZYCFJGRYFCUHGF-RSXGOPAZSA-N 0 0 493.623 5.674 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304714 518718546 /nfs/dbraw/zinc/71/85/46/518718546.db2.gz YDDUMLPXDXVEHX-RUZDIDTESA-N 0 0 471.601 6.204 50 30 JKEARN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307012 518718615 /nfs/dbraw/zinc/71/86/15/518718615.db2.gz BTPJXXMKLQAODX-HSZRJFAPSA-N 0 0 475.564 5.941 50 30 JKEARN C=CCC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036303061 518723125 /nfs/dbraw/zinc/72/31/25/518723125.db2.gz YPETZWUOKNPGHF-DEOSSOPVSA-N 0 0 463.622 5.311 50 30 JKEARN C=CCC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306366 518725426 /nfs/dbraw/zinc/72/54/26/518725426.db2.gz JGSMBAVIEYPBCN-DEOSSOPVSA-N 0 0 471.601 6.110 50 30 JKEARN C=CCN(C(=O)C1CCN(c2ncnc3onc(-c4ccc(C)cc4)c32)CC1)c1ccccc1 ZINC000033084986 518730423 /nfs/dbraw/zinc/73/04/23/518730423.db2.gz ITKRBPRABGXWIF-UHFFFAOYSA-N 0 0 453.546 5.029 50 30 JKEARN C=CCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1nc(-c2ccccc2)cs1 ZINC000009645568 518733678 /nfs/dbraw/zinc/73/36/78/518733678.db2.gz UAARCBCLBHZGPZ-UHFFFAOYSA-N 0 0 479.656 5.776 50 30 JKEARN C=CCN(C(=O)Cc1csc(COc2ccc(Cl)cc2)n1)c1nc2c(s1)CCCC2 ZINC000021759082 518734904 /nfs/dbraw/zinc/73/49/04/518734904.db2.gz XQFUXQJJNWECHH-UHFFFAOYSA-N 0 0 460.024 5.473 50 30 JKEARN C=CCN(C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C)c1nc(-c2ccccc2)cs1 ZINC000022475565 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C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1cccc(Cl)c1)C(=O)C(C)C ZINC000036058165 518759586 /nfs/dbraw/zinc/75/95/86/518759586.db2.gz VTBGKURTCCXMPC-UHFFFAOYSA-N 0 0 471.388 5.455 50 30 JKEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 ZINC000009729756 518780847 /nfs/dbraw/zinc/78/08/47/518780847.db2.gz WJJLDOWZMDTFNH-UHFFFAOYSA-N 0 0 463.003 5.441 50 30 JKEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C ZINC000009127218 518780893 /nfs/dbraw/zinc/78/08/93/518780893.db2.gz HRDBAPDRJWASPN-UHFFFAOYSA-N 0 0 496.061 5.660 50 30 JKEARN C=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)Nc1ccc(Br)cc1 ZINC000035729271 518788739 /nfs/dbraw/zinc/78/87/39/518788739.db2.gz XBRKKERJTFOPMF-UHFFFAOYSA-N 0 0 454.368 5.528 50 30 JKEARN C=CCN(Cc1cccs1)C(=O)CSc1nc2ccc(Cl)cc2c(=O)n1CC(C)C ZINC000011071553 518789423 /nfs/dbraw/zinc/78/94/23/518789423.db2.gz JTHLDIJJYKJZFT-UHFFFAOYSA-N 0 0 462.040 5.074 50 30 JKEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1C1CCCCC1)C(=O)C1CCCC1 ZINC000036030641 518791548 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C=CCN1C(=O)/C(=C/c2cccc(OCCOc3ccc(C4CCCCC4)cc3)c2)SC1=S ZINC000008872415 518828629 /nfs/dbraw/zinc/82/86/29/518828629.db2.gz HWJPBXSJULVNDA-PLRJNAJWSA-N 0 0 479.667 6.579 50 30 JKEARN C=CCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CCCCCC)C2=O)SC1=S ZINC000016731836 518829733 /nfs/dbraw/zinc/82/97/33/518829733.db2.gz UMZFKSKXMBFSNS-MSUUIHNZSA-N 0 0 465.438 5.133 50 30 JKEARN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cc(C#N)ccc1NCC ZINC000013306185 518830944 /nfs/dbraw/zinc/83/09/44/518830944.db2.gz JMSBVGDHGJMJDB-RMEKRLHFSA-N 0 0 477.615 5.159 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000012343684 518831620 /nfs/dbraw/zinc/83/16/20/518831620.db2.gz WLFTZBZBBOKFSH-LICLKQGHSA-N 0 0 450.368 5.600 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCCCOc3ccc(Cl)c(C)c3)cc2)SC1=S ZINC000002878375 518831971 /nfs/dbraw/zinc/83/19/71/518831971.db2.gz MVDXWPCBZWHQNF-RCCKNPSSSA-N 0 0 460.020 5.884 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)SC1=S ZINC000004177393 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0 0 466.632 5.149 50 30 JKEARN C=CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1C1CC1 ZINC000020972524 519204030 /nfs/dbraw/zinc/20/40/30/519204030.db2.gz AJMFXRWUIVTKNX-IBGZPJMESA-N 0 0 467.982 5.058 50 30 JKEARN C=CCn1c(SCC(=O)NCCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1Cl ZINC000003457405 519206779 /nfs/dbraw/zinc/20/67/79/519206779.db2.gz SAMOIIOPKLSHJV-UHFFFAOYSA-N 0 0 465.381 5.028 50 30 JKEARN C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1csc(C)c1-c1ccccc1 ZINC000020294151 519207423 /nfs/dbraw/zinc/20/74/23/519207423.db2.gz WTCZTFWLDDCSDS-UHFFFAOYSA-N 0 0 450.589 5.170 50 30 JKEARN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2cc(-c3ccccc3)sc2c1=O ZINC000033278167 519208170 /nfs/dbraw/zinc/20/81/70/519208170.db2.gz LEMHSSWZHBIZHF-UHFFFAOYSA-N 0 0 461.612 5.028 50 30 JKEARN C=CCn1c(SCC(=O)N[C@H](c2ccc(C(C)C)cc2)C(C)C)nnc1-c1ccoc1C ZINC000012802413 519208687 /nfs/dbraw/zinc/20/86/87/519208687.db2.gz GIEIJGWKKVZZBI-QHCPKHFHSA-N 0 0 452.624 5.762 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cccc(C)c1 ZINC000002240936 519210781 /nfs/dbraw/zinc/21/07/81/519210781.db2.gz BGDZUFBYZVJZFU-UHFFFAOYSA-N 0 0 466.916 5.843 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(F)cccc2F)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000001465469 519211241 /nfs/dbraw/zinc/21/12/41/519211241.db2.gz RYQIMRZESSUHFA-UHFFFAOYSA-N 0 0 473.526 5.221 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1C12CC3CC(CC(C3)C1)C2 ZINC000016267239 519211462 /nfs/dbraw/zinc/21/14/62/519211462.db2.gz GAHQDWWJUKWHRS-UHFFFAOYSA-N 0 0 450.652 5.588 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(Cl)cc1 ZINC000009478448 519211561 /nfs/dbraw/zinc/21/15/61/519211561.db2.gz SYJHNDAAWCFATB-UHFFFAOYSA-N 0 0 487.334 6.188 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2cc(-c3ccccc3)sc2c1=O ZINC000033278179 519212341 /nfs/dbraw/zinc/21/23/41/519212341.db2.gz NQOWOMNFRSTTLY-UHFFFAOYSA-N 0 0 498.029 5.704 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002446658 519212975 /nfs/dbraw/zinc/21/29/75/519212975.db2.gz NOMMDAQBVYBSMP-UHFFFAOYSA-N 0 0 475.445 6.466 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009561992 519213017 /nfs/dbraw/zinc/21/30/17/519213017.db2.gz MXXFORNSVPVYFD-UHFFFAOYSA-N 0 0 495.605 5.385 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2C)nnc1-c1cccc(OC)c1 ZINC000009327804 519214091 /nfs/dbraw/zinc/21/40/91/519214091.db2.gz HOHONCBSNRRDSC-UHFFFAOYSA-N 0 0 487.423 5.250 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1ccco1 ZINC000002438059 519214258 /nfs/dbraw/zinc/21/42/58/519214258.db2.gz BGXGIIANUMAXGA-UHFFFAOYSA-N 0 0 460.515 5.363 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000001895387 519214747 /nfs/dbraw/zinc/21/47/47/519214747.db2.gz MXEAWMLNMWSCCJ-UHFFFAOYSA-N 0 0 475.639 5.967 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)cc1 ZINC000009498240 519216068 /nfs/dbraw/zinc/21/60/68/519216068.db2.gz ZYWDYZPUYVHHSC-UHFFFAOYSA-N 0 0 453.782 5.822 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nnc1-c1ccccc1 ZINC000009448638 519216154 /nfs/dbraw/zinc/21/61/54/519216154.db2.gz HMALEOVPGVUNSV-UHFFFAOYSA-N 0 0 452.889 5.534 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccc(Cl)cc1 ZINC000009030204 519216207 /nfs/dbraw/zinc/21/62/07/519216207.db2.gz DRFHWFWKDIAAKI-UHFFFAOYSA-N 0 0 477.815 5.586 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2scc(-c3ccccc3)c2c1=O ZINC000009041599 519219549 /nfs/dbraw/zinc/21/95/49/519219549.db2.gz VLWFVCAVJNSQIY-UHFFFAOYSA-N 0 0 493.610 5.059 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(Cl)c1 ZINC000009479535 519220367 /nfs/dbraw/zinc/22/03/67/519220367.db2.gz ZKFIBGJIZYOOPK-UHFFFAOYSA-N 0 0 463.788 5.278 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccc1Cl ZINC000009480196 519220791 /nfs/dbraw/zinc/22/07/91/519220791.db2.gz BHXSREAGOFUQEZ-UHFFFAOYSA-N 0 0 463.788 5.278 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000009250949 519222704 /nfs/dbraw/zinc/22/27/04/519222704.db2.gz WREGPRLEBQAADM-UHFFFAOYSA-N 0 0 499.680 6.202 50 30 biogenic JKEARN C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000002397361 519223399 /nfs/dbraw/zinc/22/33/99/519223399.db2.gz FAYOHWWWNDGDGA-UHFFFAOYSA-N 0 0 461.612 5.659 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000009499440 519223465 /nfs/dbraw/zinc/22/34/65/519223465.db2.gz NNXOTCSWJARQPQ-UHFFFAOYSA-N 0 0 460.990 6.182 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1csc(C)c1-c1ccc(C)cc1 ZINC000020368439 519224612 /nfs/dbraw/zinc/22/46/12/519224612.db2.gz QPSHPNMWYPHWMS-UHFFFAOYSA-N 0 0 460.628 6.207 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nnc1-c1ccc(OC)cc1 ZINC000003442156 519225248 /nfs/dbraw/zinc/22/52/48/519225248.db2.gz KQMSKRIGDLHDSI-UHFFFAOYSA-N 0 0 481.578 5.133 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccnc3ccccc32)nnc1C12CC3CC(CC(C3)C1)C2 ZINC000014945340 519225738 /nfs/dbraw/zinc/22/57/38/519225738.db2.gz WHGVDCHBWMNQCF-UHFFFAOYSA-N 0 0 459.619 5.211 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccc(Cl)cc1Cl ZINC000009961254 519227816 /nfs/dbraw/zinc/22/78/16/519227816.db2.gz WLTNCGOJDIGUBY-UHFFFAOYSA-N 0 0 487.372 5.219 50 30 JKEARN C=CCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000009466225 519228562 /nfs/dbraw/zinc/22/85/62/519228562.db2.gz UGPAZUBZVTWCNX-KRWDZBQOSA-N 0 0 492.651 5.353 50 30 JKEARN C=CCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000009466222 519229382 /nfs/dbraw/zinc/22/93/82/519229382.db2.gz UGPAZUBZVTWCNX-QGZVFWFLSA-N 0 0 492.651 5.353 50 30 JKEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2scc(-c3cccs3)c2c1=O ZINC000009283891 519229440 /nfs/dbraw/zinc/22/94/40/519229440.db2.gz XRMIUBOVMUHCSM-UHFFFAOYSA-N 0 0 470.626 5.036 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)nnc1-c1ccncc1 ZINC000009171520 519229625 /nfs/dbraw/zinc/22/96/25/519229625.db2.gz JWSOZUCIDRXQJL-UHFFFAOYSA-N 0 0 463.632 5.224 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cc2ccccc2o1 ZINC000001105588 519229749 /nfs/dbraw/zinc/22/97/49/519229749.db2.gz REEXXKYKJNDUPA-UHFFFAOYSA-N 0 0 454.349 5.615 50 30 JKEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2scc(-c3ccccc3)c2c1=O ZINC000002626878 519230136 /nfs/dbraw/zinc/23/01/36/519230136.db2.gz JHFPDFXMKXABJS-UHFFFAOYSA-N 0 0 477.611 5.434 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nnc1[C@H]1COc2ccccc2O1 ZINC000013112210 519230847 /nfs/dbraw/zinc/23/08/47/519230847.db2.gz PZRXZBMJPHDAIF-XMMPIXPASA-N 0 0 490.585 5.011 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1csc2c1CC[C@H](C)C2 ZINC000020568866 519240143 /nfs/dbraw/zinc/24/01/43/519240143.db2.gz YDWUBOHPYJSUCL-ZDUSSCGKSA-N 0 0 450.460 6.917 50 30 JKEARN C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2nc3ccccc3s2)CC1 ZINC000014968700 519243964 /nfs/dbraw/zinc/24/39/64/519243964.db2.gz NXFJIKQKFWPVQJ-UHFFFAOYSA-N 0 0 496.105 6.399 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2cc(Cl)ccc2c1=O ZINC000009085341 519245662 /nfs/dbraw/zinc/24/56/62/519245662.db2.gz JXTSBOZEXSWUCA-UHFFFAOYSA-N 0 0 486.018 5.669 50 30 JKEARN C=CCn1c(SCc2csc(-c3cccc(C)c3)n2)nnc1-c1csc2c1CCCC2 ZINC000020417617 519245887 /nfs/dbraw/zinc/24/58/87/519245887.db2.gz ZBYOYPOEWKLOLW-UHFFFAOYSA-N 0 0 464.685 6.796 50 30 JKEARN C=CCn1c(SCc2csc(Nc3ccccc3C)n2)nnc1[C@@H]1COc2ccccc2O1 ZINC000003415018 519246581 /nfs/dbraw/zinc/24/65/81/519246581.db2.gz STFRIIODJIFUDM-NRFANRHFSA-N 0 0 477.615 5.777 50 30 JKEARN C=CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1csc2c1CC[C@H](C)C2 ZINC000020419174 519246720 /nfs/dbraw/zinc/24/67/20/519246720.db2.gz XDSPJWSHUKZSKP-INIZCTEOSA-N 0 0 478.712 7.042 50 30 JKEARN C=CCn1c(SCc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)nnc1C1CCCCC1 ZINC000002620672 519249202 /nfs/dbraw/zinc/24/92/02/519249202.db2.gz LFMOTEMEYYGURU-UHFFFAOYSA-N 0 0 463.632 5.769 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002253047 519251430 /nfs/dbraw/zinc/25/14/30/519251430.db2.gz NLFVHDHALZQHHM-IBGZPJMESA-N 0 0 471.626 5.584 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccoc1C ZINC000009725914 519252988 /nfs/dbraw/zinc/25/29/88/519252988.db2.gz RWLDCEZLBZGGJE-HNNXBMFYSA-N 0 0 467.620 5.354 50 30 JKEARN C=CCn1c(S[C@@H](C)c2nnc(-c3cccs3)o2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000013164956 519253470 /nfs/dbraw/zinc/25/34/70/519253470.db2.gz WZFYQJMEKBHVSP-HNNXBMFYSA-N 0 0 451.621 6.393 50 30 JKEARN C=CCn1c(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)nc2sc(CC)cc2c1=O ZINC000013109052 519253501 /nfs/dbraw/zinc/25/35/01/519253501.db2.gz QFSUOCDXMJUJMV-NRFANRHFSA-N 0 0 453.032 6.742 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1-c1ccncc1 ZINC000008825048 519254795 /nfs/dbraw/zinc/25/47/95/519254795.db2.gz CQFDZNDXKNLWNC-NRFANRHFSA-N 0 0 496.423 6.305 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)nnc1-c1ccncc1 ZINC000003337961 519254943 /nfs/dbraw/zinc/25/49/43/519254943.db2.gz BKHVDSAGYRSXNL-QHCPKHFHSA-N 0 0 469.570 5.201 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000002635788 519255130 /nfs/dbraw/zinc/25/51/30/519255130.db2.gz LJNZOBFRDFYATQ-QHCPKHFHSA-N 0 0 489.666 6.350 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N2C[C@H](C)C[C@H](C)C2)nnc1-c1ccc(Cl)cc1Cl ZINC000012790004 519255552 /nfs/dbraw/zinc/25/55/52/519255552.db2.gz VQDDEKIHRHKARR-QLFBSQMISA-N 0 0 453.439 5.423 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccoc1C ZINC000009497750 519256212 /nfs/dbraw/zinc/25/62/12/519256212.db2.gz VRLOMZUVKSESSP-GXTWGEPZSA-N 0 0 465.406 5.697 50 30 JKEARN C=CCn1c(Sc2c(=O)[nH]c3cc(Cl)ccc3c2-c2ccccc2)nnc1-c1ccncc1 ZINC000013766230 519259161 /nfs/dbraw/zinc/25/91/61/519259161.db2.gz LUAYZONDOCLWNV-UHFFFAOYSA-N 0 0 471.973 5.839 50 30 JKEARN C=CCn1cnnc1S[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 ZINC000009577125 519286703 /nfs/dbraw/zinc/28/67/03/519286703.db2.gz UFIFHQGTHALPIV-KRWDZBQOSA-N 0 0 452.889 5.608 50 30 JKEARN C=CCn1nc(SCC(=O)Nc2cccc(C)c2)n2c1nc1c(c2=O)[C@@](C)(CC)Cc2ccccc2-1 ZINC000015839525 519290528 /nfs/dbraw/zinc/29/05/28/519290528.db2.gz GKHFALDQAYIGME-NDEPHWFRSA-N 0 0 499.640 5.007 50 30 JKEARN CC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000008856037 519353950 /nfs/dbraw/zinc/35/39/50/519353950.db2.gz OYOMTDWPROSUTP-HPNDGRJYSA-N 0 0 492.402 5.804 50 30 JKEARN CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000012402680 519366617 /nfs/dbraw/zinc/36/66/17/519366617.db2.gz XAXPBUBKGWUDJO-HXUWFJFHSA-N 0 0 477.310 5.062 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(C(C)C)cc1 ZINC000004035894 519368007 /nfs/dbraw/zinc/36/80/07/519368007.db2.gz FMRGQAVMUNOEIF-GSDHBNRESA-N 0 0 484.434 5.971 50 30 JKEARN CC(=O)C1=C(C)Nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2[C@@H]1c1cccnc1 ZINC000012384912 519368689 /nfs/dbraw/zinc/36/86/89/519368689.db2.gz XLFANSUNKUGQQY-QGZVFWFLSA-N 0 0 458.370 5.684 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(C(C)C)cc1 ZINC000004035895 519368744 /nfs/dbraw/zinc/36/87/44/519368744.db2.gz FMRGQAVMUNOEIF-ZNZIZOMTSA-N 0 0 484.434 5.971 50 30 JKEARN CC(C)Cc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 ZINC000020468817 519439886 /nfs/dbraw/zinc/43/98/86/519439886.db2.gz FAZAPVBHZORTJX-MTDXEUNCSA-N 0 0 472.614 5.109 50 30 JKEARN CC(=O)N(c1nc(/C=C/C(=O)c2ccc(Br)cc2)cs1)c1cccc(C)c1C ZINC000012938864 519473435 /nfs/dbraw/zinc/47/34/35/519473435.db2.gz WVGGKDJQJQPLOA-VAWYXSNFSA-N 0 0 455.377 6.103 50 30 JKEARN CC(C)C(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1ccncc1 ZINC000000719217 519476288 /nfs/dbraw/zinc/47/62/88/519476288.db2.gz FUQXYRNPIYZOII-DJUQAAIZSA-N 0 0 493.651 6.936 50 30 JKEARN CC(=O)N(c1nc(CSc2nc(C)cc(C(F)(F)F)c2C#N)cs1)c1cccc(C)c1C ZINC000036774900 519478301 /nfs/dbraw/zinc/47/83/01/519478301.db2.gz QSWAJPFXZMUZSX-UHFFFAOYSA-N 0 0 476.549 6.331 50 30 JKEARN CC(C)N(C(=O)CSc1nc2c(n1/N=C/c1ccc(F)cc1)CCCC2)c1ccccc1 ZINC000002597822 519560299 /nfs/dbraw/zinc/56/02/99/519560299.db2.gz UUGITNDAISXNHM-JVWAILMASA-N 0 0 450.583 5.317 50 30 JKEARN CC(=O)N1c2ccc(C(=O)c3ccccc3)cc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000000864956 519638850 /nfs/dbraw/zinc/63/88/50/519638850.db2.gz AESHMPQPLHSLLV-SANMLTNESA-N 0 0 454.526 5.674 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000009357563 519640118 /nfs/dbraw/zinc/64/01/18/519640118.db2.gz RDQCIVDIVFLDMT-XJFCNFDWSA-N 0 0 480.608 6.703 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc2c(c1)OCO2 ZINC000009861255 519640745 /nfs/dbraw/zinc/64/07/45/519640745.db2.gz WDPZPEHVPFNKTB-NGOKVRLYSA-N 0 0 452.510 5.336 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009198306 519640770 /nfs/dbraw/zinc/64/07/70/519640770.db2.gz ZCZXOJMUXJDBGO-CLYVBNDRSA-N 0 0 477.391 6.914 50 30 biogenic JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000654605 519640991 /nfs/dbraw/zinc/64/09/91/519640991.db2.gz HZFCNLBMSULBAM-NFQMXDRXSA-N 0 0 453.498 5.515 50 30 JKEARN CC(C)CCC[C@H](C)CCOc1cc(CC#N)c(OCC[C@@H](C)CCCC(C)C)cc1CC#N ZINC000025758592 519646068 /nfs/dbraw/zinc/64/60/68/519646068.db2.gz KGJJVMVPAVTWCT-UIOOFZCWSA-N 0 0 468.726 8.281 50 30 JKEARN CC(C)N1C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)C1 ZINC000020115406 519668183 /nfs/dbraw/zinc/66/81/83/519668183.db2.gz CPVUAFYTOSZEJK-ZAORYEFMSA-N 0 0 453.426 6.484 50 30 JKEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc(C)cc1 ZINC000096292070 534443750 /nfs/dbraw/zinc/44/37/50/534443750.db2.gz QBPJZBUBPWBGDS-UHFFFAOYSA-N 0 0 498.608 5.391 50 30 JKEARN C=CCn1c(SCc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)nnc1-c1ccco1 ZINC000096292088 534443900 /nfs/dbraw/zinc/44/39/00/534443900.db2.gz FEQJJXTZHJOGOH-UHFFFAOYSA-N 0 0 498.530 5.965 50 30 JKEARN CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 ZINC000012379607 519709515 /nfs/dbraw/zinc/70/95/15/519709515.db2.gz KUVMVSZFUJBJMK-ZEELXFFVSA-N 0 0 452.510 5.396 50 30 JKEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009333766 519720577 /nfs/dbraw/zinc/72/05/77/519720577.db2.gz ODDXIWMRMNBDGL-QFIPXVFZSA-N 0 0 491.341 5.190 50 30 JKEARN CC(C)CNC1=C(C(NC(=O)Cc2ccccc2)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 ZINC000012401462 519742790 /nfs/dbraw/zinc/74/27/90/519742790.db2.gz NIGUDJBZLJFHCY-UHFFFAOYSA-N 0 0 478.477 5.098 50 30 JKEARN CC(=O)Oc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000009183440 519759628 /nfs/dbraw/zinc/75/96/28/519759628.db2.gz KVNCIODQLNZVJQ-QKDODKLFSA-N 0 0 493.950 5.550 50 30 JKEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000000781260 519759799 /nfs/dbraw/zinc/75/97/99/519759799.db2.gz YNUDRUSAHYCTBC-SIBVEZHUSA-N 0 0 491.609 5.521 50 30 JKEARN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009436820 519762402 /nfs/dbraw/zinc/76/24/02/519762402.db2.gz JAOSPBYMHORTMR-XMMPIXPASA-N 0 0 460.505 5.034 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009008325 519778459 /nfs/dbraw/zinc/77/84/59/519778459.db2.gz VEFPVRVLUZWXPW-SANMLTNESA-N 0 0 484.596 5.945 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009158916 519778475 /nfs/dbraw/zinc/77/84/75/519778475.db2.gz JIYCYHCORGNTCD-QHCPKHFHSA-N 0 0 497.378 5.954 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009008816 519778544 /nfs/dbraw/zinc/77/85/44/519778544.db2.gz VEFPVRVLUZWXPW-AREMUKBSSA-N 0 0 484.596 5.945 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009065527 519778565 /nfs/dbraw/zinc/77/85/65/519778565.db2.gz XENFZYNANZDENJ-QFIPXVFZSA-N 0 0 462.571 5.837 50 30 JKEARN CC(C)Sc1nnc(N2C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)s1 ZINC000012401666 519788624 /nfs/dbraw/zinc/78/86/24/519788624.db2.gz NDUQRBZCBSXNNX-HNNXBMFYSA-N 0 0 472.592 5.111 50 30 JKEARN CC(C)[C@@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1 ZINC000004655160 519789756 /nfs/dbraw/zinc/78/97/56/519789756.db2.gz GBIHOLCMZGAKNG-DNQXCXABSA-N 0 0 451.469 6.628 50 30 in-vitro JKEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 ZINC000016046100 519829140 /nfs/dbraw/zinc/82/91/40/519829140.db2.gz USYDBVDOYKAKOQ-HJPURHCSSA-N 0 0 467.620 5.609 50 30 JKEARN CC(C)c1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c3ccccc3n2)cc1 ZINC000002753791 519833724 /nfs/dbraw/zinc/83/37/24/519833724.db2.gz HKSBDZSMAPYWQS-GOSISDBHSA-N 0 0 465.622 7.335 50 30 JKEARN CC(C)c1ccc(C=C2Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1 ZINC000009306559 519834286 /nfs/dbraw/zinc/83/42/86/519834286.db2.gz ONIJMELYYICFPL-MXAYSNPKSA-N 0 0 477.354 6.450 50 30 JKEARN CC(C)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1 ZINC000035485304 519837574 /nfs/dbraw/zinc/83/75/74/519837574.db2.gz KAINOMYKTSSAJL-NSOVKSMOSA-N 0 0 480.612 5.512 50 30 biogenic JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424042 519839439 /nfs/dbraw/zinc/83/94/39/519839439.db2.gz LOTRVKOGJVJPKW-PIIWDFAUSA-N 0 0 481.592 5.954 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009312749 519839454 /nfs/dbraw/zinc/83/94/54/519839454.db2.gz WNMGXYKVEGMYJI-XHCCPWGMSA-N 0 0 467.565 5.912 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000004019626 519840139 /nfs/dbraw/zinc/84/01/39/519840139.db2.gz HOEXVFWGECCMIG-VWLOTQADSA-N 0 0 469.541 5.421 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009424633 519840155 /nfs/dbraw/zinc/84/01/55/519840155.db2.gz WMXOBMJPTHBYAI-DWXRJYCRSA-N 0 0 468.553 5.307 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009424634 519840258 /nfs/dbraw/zinc/84/02/58/519840258.db2.gz WMXOBMJPTHBYAI-QYBDOPJKSA-N 0 0 468.553 5.307 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000009350764 519840323 /nfs/dbraw/zinc/84/03/23/519840323.db2.gz MELFKUOWWCRIKU-QYBDOPJKSA-N 0 0 468.553 5.307 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009459770 519840338 /nfs/dbraw/zinc/84/03/38/519840338.db2.gz PHRQPRANCBKWPF-SANMLTNESA-N 0 0 469.537 5.360 50 30 JKEARN CC(C)c1cccc(C(C)C)c1/N=C/c1cccc(/C=N/c2c(C(C)C)cccc2C(C)C)c1 ZINC000015230330 519840988 /nfs/dbraw/zinc/84/09/88/519840988.db2.gz JAGVMMVOBMEWAW-ZXHXELASSA-N 0 0 452.686 9.681 50 30 JKEARN CCC1C/C(=C\c2ccc(F)c(Br)c2)C(=O)/C(=C/c2ccc(F)c(Br)c2)C1 ZINC000020115596 519849619 /nfs/dbraw/zinc/84/96/19/519849619.db2.gz LRIFOTQHDAVDHX-CZCYGEDCSA-N 0 0 496.189 7.346 50 30 JKEARN CCCC(=O)Oc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000003623246 519881232 /nfs/dbraw/zinc/88/12/32/519881232.db2.gz WNMXIOPERNGVGC-GDLZYMKVSA-N 0 0 469.581 6.863 50 30 JKEARN CC(C)c1nnc(S[C@@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)n1Cc1ccco1 ZINC000022133486 519891607 /nfs/dbraw/zinc/89/16/07/519891607.db2.gz MOEYASVAUVMCIM-NIZGNDASSA-N 0 0 450.608 5.404 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2)C2=C(C[C@@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000001423002 519893543 /nfs/dbraw/zinc/89/35/43/519893543.db2.gz JWRIWPGGMUITBP-NMNUPHIUSA-N 0 0 493.625 5.242 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2cccs2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1 ZINC000036037448 519893719 /nfs/dbraw/zinc/89/37/19/519893719.db2.gz RHMGQKDHCDYNTO-ZNRXUEPQSA-N 0 0 499.654 5.304 50 30 JKEARN CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009459648 519903534 /nfs/dbraw/zinc/90/35/34/519903534.db2.gz DKVNHIQPRNORLD-VWLOTQADSA-N 0 0 461.675 6.495 50 30 JKEARN CCCCC1CCC(c2nc(C#N)c(N=NCc3cccc(OCc4ccccc4)c3)o2)CC1 ZINC000027562588 519921610 /nfs/dbraw/zinc/92/16/10/519921610.db2.gz WYIJDKJLAHBCGG-NDZAJKAJSA-N 0 0 456.590 7.035 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000009720988 519927233 /nfs/dbraw/zinc/92/72/33/519927233.db2.gz ABMRPJHZGKAFLR-IPBJYNAHSA-N 0 0 495.623 6.571 50 30 JKEARN CCCCCC(=O)N1c2cc(C)ccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000009452759 519927621 /nfs/dbraw/zinc/92/76/21/519927621.db2.gz WXEAZZFEJONOEK-GPNASLBKSA-N 0 0 496.626 7.615 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000009273056 519927665 /nfs/dbraw/zinc/92/76/65/519927665.db2.gz DYKFSOVWJZHDGC-BNHRFMORSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(Cl)cc1 ZINC000009379907 519927952 /nfs/dbraw/zinc/92/79/52/519927952.db2.gz ASKJNGDXQWJDMC-SLGOVJDISA-N 0 0 499.054 7.821 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1cccnc1 ZINC000009720990 519928092 /nfs/dbraw/zinc/92/80/92/519928092.db2.gz ABMRPJHZGKAFLR-FWUCURJTSA-N 0 0 495.623 6.571 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccco1 ZINC000009934323 519928378 /nfs/dbraw/zinc/92/83/78/519928378.db2.gz DIBOZPIMPHUNRQ-LGGPFLRQSA-N 0 0 454.570 6.761 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccccc1F ZINC000009332138 519928501 /nfs/dbraw/zinc/92/85/01/519928501.db2.gz VTEVKPLKNQIQAR-JPQMRUPTSA-N 0 0 496.626 7.615 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000009273057 519928518 /nfs/dbraw/zinc/92/85/18/519928518.db2.gz DYKFSOVWJZHDGC-NRUKRWIHSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000009272124 519928532 /nfs/dbraw/zinc/92/85/32/519928532.db2.gz DYKFSOVWJZHDGC-QNLPTKCRSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccco1 ZINC000009042255 519928705 /nfs/dbraw/zinc/92/87/05/519928705.db2.gz QLULLKBXOCBXAT-JRPXNJEYSA-N 0 0 484.596 6.769 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(C)cc3)C2)[C@H]1c1ccco1 ZINC000008846345 519928915 /nfs/dbraw/zinc/92/89/15/519928915.db2.gz DPTZNFDKZZJSQT-SMSORMJASA-N 0 0 468.597 7.069 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009434739 519929141 /nfs/dbraw/zinc/92/91/41/519929141.db2.gz YMEXKMRVQVHCCH-QNLPTKCRSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCCCC[NH+]=Cc1c(C)[n-]n(-c2ccc(Br)cc2Br)c1=O ZINC000003139700 519961362 /nfs/dbraw/zinc/96/13/62/519961362.db2.gz HKYJKNSSDDCLST-CIAFOILYSA-N 0 0 457.210 5.388 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002727295 519973345 /nfs/dbraw/zinc/97/33/45/519973345.db2.gz MPWYBQIMDPLUOD-HXOBKFHXSA-N 0 0 472.006 5.343 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 ZINC000003639424 519973839 /nfs/dbraw/zinc/97/38/39/519973839.db2.gz NDUAOCKIQJDTAE-WAIKUNEKSA-N 0 0 457.617 5.059 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 ZINC000003639421 519974301 /nfs/dbraw/zinc/97/43/01/519974301.db2.gz NDUAOCKIQJDTAE-QMHKHESXSA-N 0 0 457.617 5.059 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl ZINC000002928141 519974381 /nfs/dbraw/zinc/97/43/81/519974381.db2.gz DCEWKQOSFUJHEE-BCHFMIIMSA-N 0 0 496.003 5.290 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 ZINC000033354592 519978021 /nfs/dbraw/zinc/97/80/21/519978021.db2.gz LEIBNMWDYMNNGP-UHFFFAOYSA-N 0 0 480.392 7.233 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1 ZINC000033359848 519990826 /nfs/dbraw/zinc/99/08/26/519990826.db2.gz OFBANDBMHLEMFA-XRKRLSELSA-N 0 0 474.730 6.018 50 30 in-vitro JKEARN CCCCCCCCCCCCCCCCCCNC(=O)CCC(=O)O[C@@H]1CCC[C@H](C)C1 ZINC000033354758 519994251 /nfs/dbraw/zinc/99/42/51/519994251.db2.gz RVMSJWIPPPVQOW-RRPNLBNLSA-N 0 0 465.763 8.266 50 30 JKEARN CCCCCCCCCCCCCCCCn1c(S[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398518 520002891 /nfs/dbraw/zinc/00/28/91/520002891.db2.gz XGEQALSXUGXQGY-NRFANRHFSA-N 0 0 478.747 6.795 50 30 JKEARN CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O ZINC000008448983 520004742 /nfs/dbraw/zinc/00/47/42/520004742.db2.gz XCBOTIGPSBPYAW-UHFFFAOYSA-N 0 0 477.645 7.735 50 30 JKEARN CCCCCCCCCCCCSC1=CC(=O)C(Sc2nnnn2-c2ccccc2)=CC1=O ZINC000033353837 520013420 /nfs/dbraw/zinc/01/34/20/520013420.db2.gz DDJCMTAVIUZJJR-UHFFFAOYSA-N 0 0 484.691 6.328 50 30 JKEARN CCCCCCCCCCCCSC1=CC(=O)C(Sc2nc3ccccc3s2)=CC1=O ZINC000033353826 520014305 /nfs/dbraw/zinc/01/43/05/520014305.db2.gz RQJFEVYUVCOMMS-UHFFFAOYSA-N 0 0 473.729 7.962 50 30 JKEARN CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O ZINC000002062828 520021561 /nfs/dbraw/zinc/02/15/61/520021561.db2.gz IDSWAZKNARVDMT-UHFFFAOYSA-N 0 0 476.400 7.092 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)SC1=S ZINC000002672508 520033209 /nfs/dbraw/zinc/03/32/09/520033209.db2.gz HKEOVWDHXHRTEC-FCQUAONHSA-N 0 0 499.101 6.819 50 30 JKEARN CCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(C(C)C)cc3)cc2c1O ZINC000003032050 520052934 /nfs/dbraw/zinc/05/29/34/520052934.db2.gz XODLWKREOVDFKK-UHFFFAOYSA-N 0 0 497.661 5.177 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000001853945 520054476 /nfs/dbraw/zinc/05/44/76/520054476.db2.gz JRQZHOBJZPQLGB-UHFFFAOYSA-N 0 0 480.956 5.418 50 30 JKEARN CCCCCCCOC(=O)NC1CCC(CC2CCC(NC(=O)OCCCCCCC)CC2)CC1 ZINC000033355034 520062076 /nfs/dbraw/zinc/06/20/76/520062076.db2.gz AAYOQADWDYNOHR-UHFFFAOYSA-N 0 0 494.761 7.887 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1 ZINC000011690603 520102465 /nfs/dbraw/zinc/10/24/65/520102465.db2.gz BSJHHPPTBFGIDA-BYEYKRMRSA-N 0 0 451.636 5.933 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1 ZINC000011690604 520103692 /nfs/dbraw/zinc/10/36/92/520103692.db2.gz BSJHHPPTBFGIDA-JZZXMACJSA-N 0 0 451.636 5.933 50 30 JKEARN CCCCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1OC ZINC000012194649 520103964 /nfs/dbraw/zinc/10/39/64/520103964.db2.gz ARCLZFGZVLFBAZ-BYEYKRMRSA-N 0 0 467.635 5.381 50 30 JKEARN CCCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)c(Br)c1)C1C(=O)CCCC1=N2 ZINC000009597326 520110873 /nfs/dbraw/zinc/11/08/73/520110873.db2.gz MALGIQAAEOBHRE-FQEVSTJZSA-N 0 0 491.455 5.744 50 30 JKEARN CCCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(Cl)c2)C2=C1CC(C)(C)CC2=O ZINC000009775641 520181043 /nfs/dbraw/zinc/18/10/43/520181043.db2.gz XEBWUPSFZSDQSM-UHFFFAOYSA-N 0 0 454.054 7.216 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000002925257 520206231 /nfs/dbraw/zinc/20/62/31/520206231.db2.gz YOTDXZXFQJXATM-QYBDOPJKSA-N 0 0 496.003 5.672 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000002776197 520206567 /nfs/dbraw/zinc/20/65/67/520206567.db2.gz GXKYHKABRHGUNQ-AREMUKBSSA-N 0 0 459.586 5.823 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000003098495 520208422 /nfs/dbraw/zinc/20/84/22/520208422.db2.gz GGVWPPCAJOGBRS-FIPFOOKPSA-N 0 0 472.629 5.848 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002923416 520208476 /nfs/dbraw/zinc/20/84/76/520208476.db2.gz SWJNYDHVUFEQOL-JIPXPUAJSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC ZINC000002072152 520208521 /nfs/dbraw/zinc/20/85/21/520208521.db2.gz UFHCLTGHIDSXLO-XHCCPWGMSA-N 0 0 491.584 5.027 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000019880932 520208655 /nfs/dbraw/zinc/20/86/55/520208655.db2.gz KMSGKIUUAHWHCS-DCFHFQCYSA-N 0 0 491.584 5.114 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 ZINC000002772112 520208676 /nfs/dbraw/zinc/20/86/76/520208676.db2.gz OCOHEIAFHKWTEI-ZBLYBZFDSA-N 0 0 475.585 5.327 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000002758258 520209095 /nfs/dbraw/zinc/20/90/95/520209095.db2.gz KMSGKIUUAHWHCS-CCLHPLFOSA-N 0 0 491.584 5.114 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc2ccccc21 ZINC000002757673 520209310 /nfs/dbraw/zinc/20/93/10/520209310.db2.gz YWMRGRXXFRECTP-KPURRNSFSA-N 0 0 481.592 6.163 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000033834369 520212360 /nfs/dbraw/zinc/21/23/60/520212360.db2.gz LTHNVTNWGAVCSG-HGMMTPDKSA-N 0 0 489.568 5.045 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000002990553 520228971 /nfs/dbraw/zinc/22/89/71/520228971.db2.gz KLKRTTAVWAPILA-OAQYLSRUSA-N 0 0 450.406 6.331 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCCCC ZINC000002055128 520229150 /nfs/dbraw/zinc/22/91/50/520229150.db2.gz OZHSOJBWEHAWSZ-RUZDIDTESA-N 0 0 453.623 6.203 50 30 JKEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000002190622 520253256 /nfs/dbraw/zinc/25/32/56/520253256.db2.gz MEIRECCTHBPYPR-VWLOTQADSA-N 0 0 468.638 5.107 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@@H]2c1ccccc1 ZINC000012402390 520254662 /nfs/dbraw/zinc/25/46/62/520254662.db2.gz LKHOVFSHODHKJC-HXUWFJFHSA-N 0 0 458.627 6.442 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@H]2c1ccc(Cl)cc1Cl ZINC000001079619 520255034 /nfs/dbraw/zinc/25/50/34/520255034.db2.gz HZOJBXLIIBADBB-HNNXBMFYSA-N 0 0 450.312 6.435 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccccc1Cl)OCCCO4 ZINC000013577211 520255221 /nfs/dbraw/zinc/25/52/21/520255221.db2.gz OSWRRWKRLKIIEW-HXUWFJFHSA-N 0 0 461.989 6.141 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCCC3)C(=O)C[C@H]2c1ccsc1 ZINC000001429688 520255575 /nfs/dbraw/zinc/25/55/75/520255575.db2.gz GLMJSWYHSNTGFJ-SFHVURJKSA-N 0 0 464.656 6.504 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1cccc(Br)c1)OCO4 ZINC000009129071 520255670 /nfs/dbraw/zinc/25/56/70/520255670.db2.gz IWYMAYHPYXQRHB-LJQANCHMSA-N 0 0 478.386 5.817 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1 ZINC000009775637 520255725 /nfs/dbraw/zinc/25/57/25/520255725.db2.gz XZHSEMCVBKYYOI-UHFFFAOYSA-N 0 0 478.007 7.369 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(c1cccs1)=NC2(C(F)(F)F)C(F)(F)F ZINC000012402219 520255912 /nfs/dbraw/zinc/25/59/12/520255912.db2.gz NQLYTWUFLSLGMS-UHFFFAOYSA-N 0 0 476.442 6.110 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 ZINC000009775602 520255923 /nfs/dbraw/zinc/25/59/23/520255923.db2.gz LLCKENIBNFVVKV-UHFFFAOYSA-N 0 0 478.007 7.369 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C#N)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1 ZINC000009775651 520255974 /nfs/dbraw/zinc/25/59/74/520255974.db2.gz NMKXEKOJTWUBLQ-UHFFFAOYSA-N 0 0 468.572 6.588 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 ZINC000002330379 520256236 /nfs/dbraw/zinc/25/62/36/520256236.db2.gz MGRPRCARSPQKEL-UHFFFAOYSA-N 0 0 453.626 6.615 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c1[C@H]2c1cccs1 ZINC000016286261 520257078 /nfs/dbraw/zinc/25/70/78/520257078.db2.gz BQSMMSLWMVMLBF-IBGZPJMESA-N 0 0 494.598 5.233 50 30 JKEARN CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016735033 520256953 /nfs/dbraw/zinc/25/69/53/520256953.db2.gz YOMZWZSMIRASDT-RUZDIDTESA-N 0 0 474.532 5.568 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(OCc2cccc(Cl)c2)c1 ZINC000013208553 520257373 /nfs/dbraw/zinc/25/73/73/520257373.db2.gz YOALXGVNHZHHJB-VWLOTQADSA-N 0 0 461.989 6.256 50 30 JKEARN CCCCCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016741962 520257868 /nfs/dbraw/zinc/25/78/68/520257868.db2.gz UHECEFUCLBYUNP-SANMLTNESA-N 0 0 485.536 6.373 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@@H]2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000009490989 520258376 /nfs/dbraw/zinc/25/83/76/520258376.db2.gz PXBWGGNOCHCWAJ-GOSISDBHSA-N 0 0 488.396 6.200 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OCc2ccc(F)cc2)cc1 ZINC000018098406 520258964 /nfs/dbraw/zinc/25/89/64/520258964.db2.gz MQANDOZZHMEIEW-AREMUKBSSA-N 0 0 479.551 6.342 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1ccc(Cl)cc1Cl ZINC000008920123 520259670 /nfs/dbraw/zinc/25/96/70/520259670.db2.gz GCLCGUGIXIAFPP-HSZRJFAPSA-N 0 0 455.385 6.546 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccc(OCc2ccccc2)c1 ZINC000012346902 520260150 /nfs/dbraw/zinc/26/01/50/520260150.db2.gz IALMVNRRIQYVKZ-SANMLTNESA-N 0 0 491.591 5.945 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2ccc(OC(F)F)cc2)C1 ZINC000044858908 520261007 /nfs/dbraw/zinc/26/10/07/520261007.db2.gz HEYJMGSGTJOZQF-JOCHJYFZSA-N 0 0 478.499 5.395 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccc(F)c1 ZINC000012384448 520261387 /nfs/dbraw/zinc/26/13/87/520261387.db2.gz FOLPHNZNHRSFSN-AREMUKBSSA-N 0 0 471.601 6.839 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1ccc(Cl)cc1 ZINC000009319554 520261414 /nfs/dbraw/zinc/26/14/14/520261414.db2.gz OIVHRCSQXFRAKW-NDEPHWFRSA-N 0 0 471.000 6.726 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@H]1CCCO1)[C@@H]2c1ccc(F)cc1 ZINC000021722180 520261646 /nfs/dbraw/zinc/26/16/46/520261646.db2.gz ZMBXBJMZCDPMEO-KBMIEXCESA-N 0 0 463.553 5.331 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccc(Cl)cc1)[C@H]2c1ccco1 ZINC000018122398 520262533 /nfs/dbraw/zinc/26/25/33/520262533.db2.gz ZBNINMQLAUOOBH-SANMLTNESA-N 0 0 460.961 6.319 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC[C@H]1CCCO1)[C@H]2c1ccc(F)cc1 ZINC000021722184 520262771 /nfs/dbraw/zinc/26/27/71/520262771.db2.gz ZMBXBJMZCDPMEO-CLOONOSVSA-N 0 0 463.553 5.331 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1c(F)cccc1Cl ZINC000009332817 520262814 /nfs/dbraw/zinc/26/28/14/520262814.db2.gz HHVCWYJASYOLDX-AREMUKBSSA-N 0 0 474.963 6.936 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccccc1Cl)[C@H]2c1ccco1 ZINC000021722200 520262953 /nfs/dbraw/zinc/26/29/53/520262953.db2.gz YXYXTTVKKLOUIK-DEOSSOPVSA-N 0 0 461.949 6.782 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1cccnc1 ZINC000018143842 520262975 /nfs/dbraw/zinc/26/29/75/520262975.db2.gz CEKXRBDELDNPON-RUZDIDTESA-N 0 0 454.599 6.095 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Nc1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000015826234 520263109 /nfs/dbraw/zinc/26/31/09/520263109.db2.gz XYCJVQMEGKRVHY-AREMUKBSSA-N 0 0 455.533 6.674 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)[C@@H]2c1ccccc1 ZINC000021355735 520264106 /nfs/dbraw/zinc/26/41/06/520264106.db2.gz HWRSSPWJLSBKBS-MUUNZHRXSA-N 0 0 451.570 5.942 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@H]2c1ccccc1 ZINC000021356302 520264200 /nfs/dbraw/zinc/26/42/00/520264200.db2.gz BRSNFHMSFOASPB-DEOSSOPVSA-N 0 0 458.587 5.398 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@H]2c1ccccc1 ZINC000009482698 520264293 /nfs/dbraw/zinc/26/42/93/520264293.db2.gz XEDURYKMDXKHRE-NDEPHWFRSA-N 0 0 452.554 5.909 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccc(F)cc1)[C@H]2c1ccccc1 ZINC000021721905 520264443 /nfs/dbraw/zinc/26/44/43/520264443.db2.gz RABGAJIJFSSWLA-NDEPHWFRSA-N 0 0 469.560 6.081 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1cccs1)[C@H]2c1ccco1 ZINC000014606321 520264730 /nfs/dbraw/zinc/26/47/30/520264730.db2.gz QWRVIUXSOFZEJQ-VWLOTQADSA-N 0 0 461.587 5.274 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2c1ccccc1 ZINC000009483161 520264889 /nfs/dbraw/zinc/26/48/89/520264889.db2.gz ZDKYXOPDRBZXTN-NDEPHWFRSA-N 0 0 486.015 6.595 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N([C@H]1OC(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1 ZINC000009282769 520265682 /nfs/dbraw/zinc/26/56/82/520265682.db2.gz DCCRLASZDYIILK-SXOMAYOGSA-N 0 0 484.983 6.826 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCC(=O)c4ccccc4)nn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000020850088 520265700 /nfs/dbraw/zinc/26/57/00/520265700.db2.gz ALZZXIKGKUHYCJ-QFIPXVFZSA-N 0 0 479.005 5.565 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000009317817 520266285 /nfs/dbraw/zinc/26/62/85/520266285.db2.gz BFFIHJNGSJKSED-XMMPIXPASA-N 0 0 463.921 6.730 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(Br)cc1 ZINC000012346808 520267181 /nfs/dbraw/zinc/26/71/81/520267181.db2.gz QMHMHUVSSLINBV-LJQANCHMSA-N 0 0 464.363 5.541 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4Cl)nn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000022742864 520267355 /nfs/dbraw/zinc/26/73/55/520267355.db2.gz DOLTTWPFBWJEAR-OAQYLSRUSA-N 0 0 485.440 6.535 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]nc1-c1ccc(Br)cc1 ZINC000020562638 520267477 /nfs/dbraw/zinc/26/74/77/520267477.db2.gz XUCDMVMMMLFROL-MRXNPFEDSA-N 0 0 495.417 5.787 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4)nn3[C@H]2c2cccc(Cl)c2)C1 ZINC000022531312 520267554 /nfs/dbraw/zinc/26/75/54/520267554.db2.gz LPPUEMUQMKXSAJ-NRFANRHFSA-N 0 0 450.995 5.882 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3[C@@H]2c2ccc(F)cc2)C1 ZINC000020849934 520267576 /nfs/dbraw/zinc/26/75/76/520267576.db2.gz SRWAAKHQVLBKRO-OAQYLSRUSA-N 0 0 479.537 5.276 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@H]2c2ccc(F)cc2)C1 ZINC000020850719 520267692 /nfs/dbraw/zinc/26/76/92/520267692.db2.gz HTLHEBRIVSYYAI-NRFANRHFSA-N 0 0 452.530 5.507 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@H]2c2ccccc2Cl)C1 ZINC000020850515 520267717 /nfs/dbraw/zinc/26/77/17/520267717.db2.gz MGPVJHXXOUWFBM-NRFANRHFSA-N 0 0 468.985 6.021 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000020850493 520267791 /nfs/dbraw/zinc/26/77/91/520267791.db2.gz OAFBUNLDEYEOJC-OAQYLSRUSA-N 0 0 468.985 6.021 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4cccc(F)c4)nn3[C@H]2c2ccc(Cl)cc2)C1 ZINC000020850496 520267895 /nfs/dbraw/zinc/26/78/95/520267895.db2.gz OAFBUNLDEYEOJC-NRFANRHFSA-N 0 0 468.985 6.021 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3nc(SCc4ccccc4F)nn3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000017242644 520268004 /nfs/dbraw/zinc/26/80/04/520268004.db2.gz SZZNNUWXCGIZRQ-OAQYLSRUSA-N 0 0 479.537 5.276 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCc2ccc(F)cc2)c1 ZINC000001158041 520269035 /nfs/dbraw/zinc/26/90/35/520269035.db2.gz GHVHQAAFOPKGLM-UHFFFAOYSA-N 0 0 474.572 6.805 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccccc1Sc1ccc(Cl)cc1 ZINC000009783059 520270319 /nfs/dbraw/zinc/27/03/19/520270319.db2.gz FNEJACRQOONFTA-SSEXGKCCSA-N 0 0 496.075 8.954 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4)nc3c1[C@@H]2c1cccnc1 ZINC000009429473 520271039 /nfs/dbraw/zinc/27/10/39/520271039.db2.gz NMDULUUCSSJTMS-LJQANCHMSA-N 0 0 457.921 5.007 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccccc1I ZINC000003168571 520271132 /nfs/dbraw/zinc/27/11/32/520271132.db2.gz VTESXLGXSORWAA-XMMPIXPASA-N 0 0 479.361 6.754 50 30 JKEARN CCCCCSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000020850882 520273603 /nfs/dbraw/zinc/27/36/03/520273603.db2.gz XYIWGADYARRCEC-IBGZPJMESA-N 0 0 475.456 5.981 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccc(Cl)c1)(C(F)(F)F)C(=O)N2C1CCCCC1 ZINC000002233972 520287338 /nfs/dbraw/zinc/28/73/38/520287338.db2.gz ZNIKTPBGDWGOKY-QHCPKHFHSA-N 0 0 482.930 5.189 50 30 JKEARN CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1 ZINC000016731618 520316911 /nfs/dbraw/zinc/31/69/11/520316911.db2.gz UXKGIHNHDPEEKA-UHFFFAOYSA-N 0 0 499.558 6.776 50 30 JKEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC2CCCCC2)cc1 ZINC000004282780 520318387 /nfs/dbraw/zinc/31/83/87/520318387.db2.gz UNCAEPCGERVZKW-OVVQPSECSA-N 0 0 461.635 5.459 50 30 JKEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1C ZINC000016741287 520319377 /nfs/dbraw/zinc/31/93/77/520319377.db2.gz HCJGMWCHZOQFPR-PKAZHMFMSA-N 0 0 494.547 6.039 50 30 JKEARN CCCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccccc2Cl)NC1=O ZINC000012342289 520324011 /nfs/dbraw/zinc/32/40/11/520324011.db2.gz IGUMDSINZZOPTD-BOPFTXTBSA-N 0 0 451.773 5.783 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C ZINC000009993913 520330087 /nfs/dbraw/zinc/33/00/87/520330087.db2.gz DRWXWVVFHDDRFL-DEOSSOPVSA-N 0 0 460.505 5.096 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000009993952 520330330 /nfs/dbraw/zinc/33/03/30/520330330.db2.gz YDNKYELXHNPQNH-QHCPKHFHSA-N 0 0 462.933 5.615 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000009506993 520330699 /nfs/dbraw/zinc/33/06/99/520330699.db2.gz AIIVVNQQPMPVBN-DEOSSOPVSA-N 0 0 474.557 5.852 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1C ZINC000008433208 520331174 /nfs/dbraw/zinc/33/11/74/520331174.db2.gz YYVVBIYFXOXIAY-AREMUKBSSA-N 0 0 484.596 6.259 50 30 JKEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1C ZINC000009993918 520331865 /nfs/dbraw/zinc/33/18/65/520331865.db2.gz SSKVNDGFPXCSDO-DEOSSOPVSA-N 0 0 460.505 5.096 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000009994376 520332089 /nfs/dbraw/zinc/33/20/89/520332089.db2.gz OMXDRZRTYOMZLQ-DEOSSOPVSA-N 0 0 460.505 5.096 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016247118 520420890 /nfs/dbraw/zinc/42/08/90/520420890.db2.gz PFHWNZCGULLPON-JOCHJYFZSA-N 0 0 496.357 5.609 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731101 520422875 /nfs/dbraw/zinc/42/28/75/520422875.db2.gz SKWRURCMACNSMZ-XMMPIXPASA-N 0 0 460.505 5.096 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000006162444 520432332 /nfs/dbraw/zinc/43/23/32/520432332.db2.gz BSWKDOJSWDQNDA-ZBLYBZFDSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009554112 520432834 /nfs/dbraw/zinc/43/28/34/520432834.db2.gz GTBBOWIFVSZVKJ-VWLOTQADSA-N 0 0 485.621 5.056 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000009354179 520469367 /nfs/dbraw/zinc/46/93/67/520469367.db2.gz KDJGGSGQSDNEIY-MMTVBGGISA-N 0 0 497.591 5.620 50 30 JKEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000008780555 520485371 /nfs/dbraw/zinc/48/53/71/520485371.db2.gz XEPNWFBYCUCXIV-SKCUWOTOSA-N 0 0 473.613 6.036 50 30 JKEARN CCCOc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(OC)cc1 ZINC000008995445 520485607 /nfs/dbraw/zinc/48/56/07/520485607.db2.gz RLOZEWQURAXNON-WRONEBCDSA-N 0 0 454.570 6.464 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000000673589 520494085 /nfs/dbraw/zinc/49/40/85/520494085.db2.gz DPFOSHOCVXXCGH-HHHXNRCGSA-N 0 0 489.612 5.750 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccc(C)cc2)c1 ZINC000000648652 520494621 /nfs/dbraw/zinc/49/46/21/520494621.db2.gz ZGRBULHHCNBERK-HHHXNRCGSA-N 0 0 489.612 5.750 50 30 JKEARN CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 ZINC000026577575 520494919 /nfs/dbraw/zinc/49/49/19/520494919.db2.gz SNVFDPHQAOXWJZ-AREMUKBSSA-N 0 0 477.560 5.249 50 30 endogenous,in-man JKEARN CCCC[NH+](CCCC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(CC)c3ccc(OC)cc13)O2 ZINC000020646548 520496089 /nfs/dbraw/zinc/49/60/89/520496089.db2.gz PHRADTFBOXLGHS-JVWAILMASA-N 0 0 476.617 6.394 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCC(C)C ZINC000002859599 520496435 /nfs/dbraw/zinc/49/64/35/520496435.db2.gz LYCFKHIVVSHIEI-OAQYLSRUSA-N 0 0 462.384 5.015 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000000673583 520496535 /nfs/dbraw/zinc/49/65/35/520496535.db2.gz DPFOSHOCVXXCGH-MHZLTWQESA-N 0 0 489.612 5.750 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000001001878 520496700 /nfs/dbraw/zinc/49/67/00/520496700.db2.gz UKQPJULXLBCQCY-DEOSSOPVSA-N 0 0 496.947 5.358 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(C)sc1SC ZINC000001142701 520497695 /nfs/dbraw/zinc/49/76/95/520497695.db2.gz XRYKDIWCFLHMDO-JTSKRJEESA-N 0 0 453.629 5.703 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001066335 520498270 /nfs/dbraw/zinc/49/82/70/520498270.db2.gz AQQXQNFREANEJJ-HXOBKFHXSA-N 0 0 466.921 5.173 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccccc1OC ZINC000000629322 520498342 /nfs/dbraw/zinc/49/83/42/520498342.db2.gz WPTFVXPMUQKZKS-BXKMTCNYSA-N 0 0 451.950 5.273 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1cccc(Br)c1 ZINC000001132693 520498544 /nfs/dbraw/zinc/49/85/44/520498544.db2.gz GWTZYHFSJUHYIZ-MHECFPHRSA-N 0 0 496.401 5.382 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000008916359 520498702 /nfs/dbraw/zinc/49/87/02/520498702.db2.gz YWQPILYDJWMZCL-CUNXSJBXSA-N 0 0 458.602 5.458 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(N(CC)CC)cc1 ZINC000009600743 520498724 /nfs/dbraw/zinc/49/87/24/520498724.db2.gz ONJLJRPIIUFQRM-IDISGSTGSA-N 0 0 493.047 6.111 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000009600744 520498853 /nfs/dbraw/zinc/49/88/53/520498853.db2.gz ONJLJRPIIUFQRM-KDYSTLNUSA-N 0 0 493.047 6.111 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C)c(C)c2)c1-c1ccc(C#N)cc1 ZINC000025146397 520517953 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CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc(Br)c1O ZINC000033348089 520624059 /nfs/dbraw/zinc/62/40/59/520624059.db2.gz DODPAORQUCDYTF-OQLLNIDSSA-N 0 0 498.196 5.208 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(Cl)cc1OC ZINC000015945137 520624344 /nfs/dbraw/zinc/62/43/44/520624344.db2.gz QVGQOLWLTRSOAU-LZYBPNLTSA-N 0 0 457.766 5.946 50 30 JKEARN CCOc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCc1ccccc1C#N ZINC000009907464 520625358 /nfs/dbraw/zinc/62/53/58/520625358.db2.gz ADUUCUGAIGSYPU-CVKSISIWSA-N 0 0 483.593 6.044 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Br)c1OCc1ccccc1F ZINC000013893247 520631031 /nfs/dbraw/zinc/63/10/31/520631031.db2.gz DFOODNLFFRXDGK-USFSGSQCSA-N 0 0 479.371 5.098 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(Br)c1O ZINC000009311680 520631179 /nfs/dbraw/zinc/63/11/79/520631179.db2.gz HSTBJYKBNIQPQE-NVNXTCNLSA-N 0 0 498.196 5.208 50 30 JKEARN CCOc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1 ZINC000016683992 520633951 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CCOc1cc(Br)cc(/C=N/c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1O ZINC000004181473 520651442 /nfs/dbraw/zinc/65/14/42/520651442.db2.gz HHGVAASRQIFJHA-DHRITJCHSA-N 0 0 473.754 6.210 50 30 JKEARN CCOc1cc(Br)cc(/C=N/c2cccc(NC(=O)c3cccc(Cl)c3)c2)c1O ZINC000009553851 520651578 /nfs/dbraw/zinc/65/15/78/520651578.db2.gz RZPLOFUIAXDOIF-DHRITJCHSA-N 0 0 473.754 6.210 50 30 JKEARN CCOc1cc(C)c(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc1C(C)C ZINC000002080669 520671919 /nfs/dbraw/zinc/67/19/19/520671919.db2.gz NEMBKGSOEYYUOK-SIFZUIMESA-N 0 0 460.599 6.914 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000009731355 520690210 /nfs/dbraw/zinc/69/02/10/520690210.db2.gz UVAXMPXDWOXGEO-UHFFFAOYSA-N 0 0 451.607 5.799 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1F ZINC000001157941 520692395 /nfs/dbraw/zinc/69/23/95/520692395.db2.gz RTMUXGWGYVVBND-UHFFFAOYSA-N 0 0 496.962 6.585 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1 ZINC000002066174 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/nfs/dbraw/zinc/88/45/85/520884585.db2.gz IATXWZWYJADTMD-DEOSSOPVSA-N 0 0 484.577 6.095 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2)cc1 ZINC000009043966 520884652 /nfs/dbraw/zinc/88/46/52/520884652.db2.gz ZWCVJJDPIYRNLV-HSZRJFAPSA-N 0 0 486.549 5.487 50 30 JKEARN CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(OC)cc2OC)CCC3)cc1 ZINC000004108600 520885520 /nfs/dbraw/zinc/88/55/20/520885520.db2.gz ZXPLPKAZBVCYAM-OGLMXYFKSA-N 0 0 477.630 6.103 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731229 520895427 /nfs/dbraw/zinc/89/54/27/520895427.db2.gz GZHYCIDHGWAPRN-RUZDIDTESA-N 0 0 490.531 5.187 50 30 JKEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000016732094 520895517 /nfs/dbraw/zinc/89/55/17/520895517.db2.gz DNYUDUNWJAVFBP-RUZDIDTESA-N 0 0 493.531 5.693 50 30 JKEARN CCCCOc1ccc([C@H]2CC(=O)C3=C(C2)c2c(ccc4ccccc42)N[C@H]3c2ccc(F)cc2)cc1 ZINC000002963226 520897016 /nfs/dbraw/zinc/89/70/16/520897016.db2.gz JTTJCIXUEGISKI-IANOAQMISA-N 0 0 491.606 8.225 50 30 JKEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000016734161 520897025 /nfs/dbraw/zinc/89/70/25/520897025.db2.gz PREJAPNFMPUIEN-GGAORHGYSA-N 0 0 469.965 5.276 50 30 JKEARN CC1C/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1 ZINC000009165947 520900065 /nfs/dbraw/zinc/90/00/65/520900065.db2.gz WFIBNRVZDAOLSA-LPFJTETCSA-N 0 0 456.488 7.951 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009354049 520909361 /nfs/dbraw/zinc/90/93/61/520909361.db2.gz XYPHWHDVOYPJQD-NGOKVRLYSA-N 0 0 497.591 5.967 50 30 JKEARN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000009293035 520909572 /nfs/dbraw/zinc/90/95/72/520909572.db2.gz RERIZLTVWAMVMN-HJPURHCSSA-N 0 0 490.581 5.428 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009424993 520910022 /nfs/dbraw/zinc/91/00/22/520910022.db2.gz HTLKPSLCZRKYTM-WXTAPIANSA-N 0 0 487.552 5.560 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000009354039 520910069 /nfs/dbraw/zinc/91/00/69/520910069.db2.gz XYPHWHDVOYPJQD-WTYVLRPYSA-N 0 0 497.591 5.967 50 30 JKEARN CCCCOc1ccccc1-c1cc2c(SCC(=O)Nc3ccc(C#N)cc3)nccn2n1 ZINC000016842392 520910081 /nfs/dbraw/zinc/91/00/81/520910081.db2.gz DAUWITQGMVNFSX-UHFFFAOYSA-N 0 0 457.559 5.178 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162096 520916954 /nfs/dbraw/zinc/91/69/54/520916954.db2.gz IBSFCNNUUQDJHE-HHHXNRCGSA-N 0 0 488.628 6.117 50 30 JKEARN CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(C)cc1)C2 ZINC000009805272 520917605 /nfs/dbraw/zinc/91/76/05/520917605.db2.gz CHUUUARDBSYSGD-YKGWIAGDSA-N 0 0 452.598 7.153 50 30 JKEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000016286237 520917719 /nfs/dbraw/zinc/91/77/19/520917719.db2.gz HCILPYIMPFJEKG-MZNJEOGPSA-N 0 0 451.588 5.462 50 30 JKEARN CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)cc1)C2 ZINC000009805271 520917831 /nfs/dbraw/zinc/91/78/31/520917831.db2.gz CHUUUARDBSYSGD-CHJDUVSTSA-N 0 0 452.598 7.153 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000016286239 520917854 /nfs/dbraw/zinc/91/78/54/520917854.db2.gz HCILPYIMPFJEKG-OSPHWJPCSA-N 0 0 451.588 5.462 50 30 JKEARN CCCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000006162081 520917924 /nfs/dbraw/zinc/91/79/24/520917924.db2.gz NAOVEYUKDXBTRG-NDEPHWFRSA-N 0 0 487.640 6.255 50 30 JKEARN CCN(CC)c1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006078515 520921764 /nfs/dbraw/zinc/92/17/64/520921764.db2.gz YYWCEWDCMKZSNE-PMERELPUSA-N 0 0 493.651 6.986 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000004044057 520922404 /nfs/dbraw/zinc/92/24/04/520922404.db2.gz GMZNPKUHFWFKNY-NEKDWFFYSA-N 0 0 472.629 5.846 50 30 JKEARN CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc1 ZINC000009111189 520922581 /nfs/dbraw/zinc/92/25/81/520922581.db2.gz JBHBEXNGSREJNZ-LGGPFLRQSA-N 0 0 455.577 6.651 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000998686 520922799 /nfs/dbraw/zinc/92/27/99/520922799.db2.gz JYZZRWLIWGIAGZ-QXNWPYRLSA-N 0 0 479.624 6.453 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009861162 520924095 /nfs/dbraw/zinc/92/40/95/520924095.db2.gz RNCSIAMTZGBNPL-SANMLTNESA-N 0 0 472.633 5.479 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3c(ccc4ncccc43)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000012411788 520924175 /nfs/dbraw/zinc/92/41/75/520924175.db2.gz ZMRAMRAQNCUELB-MMTVBGGISA-N 0 0 463.581 6.632 50 30 JKEARN CCOC(=O)N1CCc2c(sc(/N=C/c3ccc(OC)cc3)c2C(=O)Nc2ccccc2OC)C1 ZINC000009907670 520970357 /nfs/dbraw/zinc/97/03/57/520970357.db2.gz PVRPJLMGKZHECE-JFLMPSFJSA-N 0 0 493.585 5.283 50 30 JKEARN CCCCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)C1C(=O)CC(C)(C)CC1=N2 ZINC000020849896 520978141 /nfs/dbraw/zinc/97/81/41/520978141.db2.gz DHYJGVYXYOMLHZ-GOSISDBHSA-N 0 0 451.423 6.135 50 30 JKEARN CCCCSc1nc2n(n1)[C@@H](c1c(Cl)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000020850845 520978612 /nfs/dbraw/zinc/97/86/12/520978612.db2.gz ALMKGUZPFKBKLP-SFHVURJKSA-N 0 0 451.423 6.135 50 30 JKEARN CCOc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032971620 521030116 /nfs/dbraw/zinc/03/01/16/521030116.db2.gz NMRMTJQBGUENOL-UHFFFAOYSA-N 0 0 475.637 5.614 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009243577 521034190 /nfs/dbraw/zinc/03/41/90/521034190.db2.gz OBODMTMBMNSHJP-FLQJWANXSA-N 0 0 470.481 5.176 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009275570 521034467 /nfs/dbraw/zinc/03/44/67/521034467.db2.gz QDDMHXHREWFIRC-AEJUBQKPSA-N 0 0 470.481 5.176 50 30 JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O)c1ccccc1 ZINC000011869148 521085127 /nfs/dbraw/zinc/08/51/27/521085127.db2.gz ILYHXSGGEUKEHQ-RISWYLRJSA-N 0 0 460.482 5.003 50 30 biogenic JKEARN CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O)c1ccccc1 ZINC000011869164 521085764 /nfs/dbraw/zinc/08/57/64/521085764.db2.gz VHCOIJNRKXHLBM-RISWYLRJSA-N 0 0 460.482 5.003 50 30 biogenic JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@H]2c1ccccc1F ZINC000012413065 521089830 /nfs/dbraw/zinc/08/98/30/521089830.db2.gz LHCVEHSMDAJVFR-UNVFRBQDSA-N 0 0 489.568 5.598 50 30 JKEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)N(c1ccccc1F)C(=O)C[C@@H]2c1ccccc1 ZINC000015022271 521089974 /nfs/dbraw/zinc/08/99/74/521089974.db2.gz ZBYDCQLRHRMWPK-MVYHEMRASA-N 0 0 489.568 5.598 50 30 JKEARN CCOc1ccc(NC(=S)N/N=C2/CC(C)(C)Oc3ccc(OCc4ccccc4C)cc32)cc1 ZINC000033096907 521123542 /nfs/dbraw/zinc/12/35/42/521123542.db2.gz YVPCJZHTWVSYCE-JVCXMKTPSA-N 0 0 489.641 6.225 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1cccc(Cl)c1 ZINC000009013419 521168031 /nfs/dbraw/zinc/16/80/31/521168031.db2.gz LVBZLEHWWKLCHO-GDJIYFAZSA-N 0 0 491.418 7.304 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000009236840 521168055 /nfs/dbraw/zinc/16/80/55/521168055.db2.gz MOJLGQKCXIBHQU-ACSYHNTCSA-N 0 0 497.551 5.914 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1c(F)cccc1Cl ZINC000009779472 521168301 /nfs/dbraw/zinc/16/83/01/521168301.db2.gz CEHFBIFACILYKE-XDBZFTIUSA-N 0 0 474.963 6.790 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000009427943 521168370 /nfs/dbraw/zinc/16/83/70/521168370.db2.gz SOXDKTRJTYBWJG-OLILMLBXSA-N 0 0 486.999 6.659 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000009183554 521168407 /nfs/dbraw/zinc/16/84/07/521168407.db2.gz AMPPVFGROKAIER-LGGPFLRQSA-N 0 0 481.552 6.214 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1c(F)cccc1Cl ZINC000009779467 521168471 /nfs/dbraw/zinc/16/84/71/521168471.db2.gz CEHFBIFACILYKE-JMQGSBJISA-N 0 0 474.963 6.790 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000009183555 521168812 /nfs/dbraw/zinc/16/88/12/521168812.db2.gz AMPPVFGROKAIER-KCWXNJEJSA-N 0 0 481.552 6.214 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc2c(c1)OCO2 ZINC000009861261 521168932 /nfs/dbraw/zinc/16/89/32/521168932.db2.gz JJCCOJTXKDVGQL-WRONEBCDSA-N 0 0 466.537 5.726 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc(Cl)c3)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000009302039 521168990 /nfs/dbraw/zinc/16/89/90/521168990.db2.gz LXWUTJPNYQRFIK-KCWXNJEJSA-N 0 0 471.000 6.959 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000009353404 521169272 /nfs/dbraw/zinc/16/92/72/521169272.db2.gz YAKRUMJBDUAHQL-QNLPTKCRSA-N 0 0 493.651 6.843 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000009159870 521169280 /nfs/dbraw/zinc/16/92/80/521169280.db2.gz JHZVPMIYTYYROO-DFXYEROKSA-N 0 0 482.580 6.014 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(OC)cc3)CC(=O)C2[C@H]1c1ccccc1 ZINC000015745599 521169477 /nfs/dbraw/zinc/16/94/77/521169477.db2.gz XYRSYLVKMNSXRU-ONOMSOESSA-N 0 0 452.554 6.006 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000019855447 521235821 /nfs/dbraw/zinc/23/58/21/521235821.db2.gz YUTOJLSLIOJTMJ-XFZFQEMNSA-N 0 0 489.612 5.797 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009044496 521236790 /nfs/dbraw/zinc/23/67/90/521236790.db2.gz PYJMSRMURWDJGR-HSZRJFAPSA-N 0 0 488.540 5.925 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009425100 521239472 /nfs/dbraw/zinc/23/94/72/521239472.db2.gz CIBNJOCWQWLFJP-XHCCPWGMSA-N 0 0 483.564 5.230 50 30 JKEARN CCOc1ccc([C@@H]2C=C3c4cc(OC)c(OC)cc4CCN3C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009128821 521240477 /nfs/dbraw/zinc/24/04/77/521240477.db2.gz AEDQPWNWUZWIFX-QFIPXVFZSA-N 0 0 459.586 5.742 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012411776 521240887 /nfs/dbraw/zinc/24/08/87/521240887.db2.gz SUMNOOKCCXRZAI-NRFANRHFSA-N 0 0 488.653 6.451 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(O)c2)cc1OC ZINC000001122902 521241713 /nfs/dbraw/zinc/24/17/13/521241713.db2.gz PVMFXSODUXWBND-SLQAJWMNSA-N 0 0 486.568 5.788 50 30 JKEARN CCOc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)OCO4)cc1 ZINC000018199966 521250099 /nfs/dbraw/zinc/25/00/99/521250099.db2.gz QYGDIPGMRYWMJY-ADXZGYQBSA-N 0 0 499.563 5.789 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2cccc3ccccc32)C1=O ZINC000009329796 521253885 /nfs/dbraw/zinc/25/38/85/521253885.db2.gz XJCTXFAENBGQJR-WWFKBGPPSA-N 0 0 475.614 5.881 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OCC ZINC000016393085 521264703 /nfs/dbraw/zinc/26/47/03/521264703.db2.gz OUXZHJQYZQWIKH-IBVKSMDESA-N 0 0 461.558 5.019 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009313130 521266486 /nfs/dbraw/zinc/26/64/86/521266486.db2.gz NIDZMDXXMBYRHD-QYBDOPJKSA-N 0 0 469.537 5.187 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009424878 521266563 /nfs/dbraw/zinc/26/65/63/521266563.db2.gz CIBNJOCWQWLFJP-WINIVTDRSA-N 0 0 483.564 5.230 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009375176 521266775 /nfs/dbraw/zinc/26/67/75/521266775.db2.gz HYRYAQSKXRJVNX-VWLOTQADSA-N 0 0 481.589 5.043 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)cc1[N+](=O)[O-] ZINC000012412253 521268367 /nfs/dbraw/zinc/26/83/67/521268367.db2.gz AITPQWFCRUZPRK-DEOSSOPVSA-N 0 0 454.486 5.515 50 30 JKEARN CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000000997028 521268808 /nfs/dbraw/zinc/26/88/08/521268808.db2.gz XGHXJVSZVNOQHG-QFIPXVFZSA-N 0 0 458.480 5.791 50 30 JKEARN CCOc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)cc1OC ZINC000009045271 521269135 /nfs/dbraw/zinc/26/91/35/521269135.db2.gz BXIGIXWIHTYSOI-HXUWFJFHSA-N 0 0 473.569 5.462 50 30 biogenic JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000009045252 521269678 /nfs/dbraw/zinc/26/96/78/521269678.db2.gz NTEGNWBEIRBWBE-QFIPXVFZSA-N 0 0 474.513 5.617 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000008430614 521269830 /nfs/dbraw/zinc/26/98/30/521269830.db2.gz OCQMKFXHMRZTPR-SLGOVJDISA-N 0 0 482.624 7.197 50 30 JKEARN CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O)c1ccccc1 ZINC000011869159 521272506 /nfs/dbraw/zinc/27/25/06/521272506.db2.gz GOVGXZJIPPUBOL-ZSJKCPIUSA-N 0 0 460.482 5.003 50 30 biogenic JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009178023 521298838 /nfs/dbraw/zinc/29/88/38/521298838.db2.gz ADPRHJVYNKZTON-DEOSSOPVSA-N 0 0 484.577 6.095 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000009175160 521300239 /nfs/dbraw/zinc/30/02/39/521300239.db2.gz YPSYADFAJYFHTP-HSZRJFAPSA-N 0 0 470.550 5.786 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009043419 521301000 /nfs/dbraw/zinc/30/10/00/521301000.db2.gz DYCUASWAAOUEFG-NRFANRHFSA-N 0 0 476.579 5.848 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000009175170 521301479 /nfs/dbraw/zinc/30/14/79/521301479.db2.gz YPSYADFAJYFHTP-QHCPKHFHSA-N 0 0 470.550 5.786 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccccc3)sc2c1 ZINC000009122795 521301531 /nfs/dbraw/zinc/30/15/31/521301531.db2.gz LFUHOYRCBMVHDN-QHCPKHFHSA-N 0 0 486.549 5.487 50 30 JKEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)c(Cl)c4)CC3)c2c1 ZINC000044167616 521307900 /nfs/dbraw/zinc/30/79/00/521307900.db2.gz JUPVAXSTLIARTC-UHFFFAOYSA-N 0 0 464.953 5.022 50 30 JKEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)c2c1 ZINC000044167724 521307925 /nfs/dbraw/zinc/30/79/25/521307925.db2.gz FPFHEPQXJZMERA-UHFFFAOYSA-N 0 0 484.478 5.259 50 30 JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(C(C)C)cc3)C4=O)c2c1 ZINC000011868974 521309379 /nfs/dbraw/zinc/30/93/79/521309379.db2.gz SAGDFPLWXOOHDM-VYYCAZPPSA-N 0 0 482.532 7.099 50 30 biogenic JKEARN CCOc1ccc2oc(C)c(C(=O)Oc3ccc4c(c3)O/C(=C\c3ccc(C(=O)OC)cc3)C4=O)c2c1 ZINC000011868946 521310213 /nfs/dbraw/zinc/31/02/13/521310213.db2.gz RTAQICBOQTUTGK-MXAYSNPKSA-N 0 0 498.487 5.762 50 30 biogenic JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)sc2C1 ZINC000002092929 521362443 /nfs/dbraw/zinc/36/24/43/521362443.db2.gz DPDWBJUKNIVGST-ZIAGYGMSSA-N 0 0 465.446 6.874 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NC(C)c4ccc(OC)c(OC)c4)c3c2C1 ZINC000016713286 521363813 /nfs/dbraw/zinc/36/38/13/521363813.db2.gz VXFABPRHRWMLAD-FOCLHDTISA-N 0 0 452.624 6.086 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NCc4cc(OC)c(OC)c(OC)c4)c3c2C1 ZINC000033672910 521366050 /nfs/dbraw/zinc/36/60/50/521366050.db2.gz KAKVKBBSTKMCEK-GOQVHDTASA-N 0 0 468.623 5.704 50 30 JKEARN CCC(C)(C)[C@H]1CCc2sc3ncnc(N=NCc4cc(OC)c(OC)cc4OC)c3c2C1 ZINC000009461104 521366939 /nfs/dbraw/zinc/36/69/39/521366939.db2.gz AFPXWUJXIWSGJA-GOQVHDTASA-N 0 0 468.623 5.704 50 30 JKEARN CCOC(=O)c1c(CC)c(C)sc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002736619 521374524 /nfs/dbraw/zinc/37/45/24/521374524.db2.gz CPNDAPAQAUIYIM-UHFFFAOYSA-N 0 0 459.330 5.852 50 30 JKEARN CCOC(=O)c1c(/N=C/c2cc(Br)c(Br)cc2O)sc2c1CCCC2 ZINC000008648003 521376271 /nfs/dbraw/zinc/37/62/71/521376271.db2.gz GGBRXCNVQHIVCL-ZVBGSRNCSA-N 0 0 487.213 5.785 50 30 JKEARN CCCc1cc(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(F)cc2)n1 ZINC000035689910 521384603 /nfs/dbraw/zinc/38/46/03/521384603.db2.gz SGEKKGAVJLQEEN-UHFFFAOYSA-N 0 0 460.349 6.221 50 30 JKEARN CCOC(=O)c1c2ccc(Br)c(OCc3ccccc3C#N)c2sc1NC(=O)CC ZINC000033113592 521420551 /nfs/dbraw/zinc/42/05/51/521420551.db2.gz IWTBVRUNDIXANV-UHFFFAOYSA-N 0 0 487.375 5.640 50 30 JKEARN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(C)cc4)NC3=O)c2C)cc1 ZINC000009348095 521461236 /nfs/dbraw/zinc/46/12/36/521461236.db2.gz LBZAGURVYFRUPP-HAHDFKILSA-N 0 0 459.571 5.471 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000016681438 521511566 /nfs/dbraw/zinc/51/15/66/521511566.db2.gz YVCHDNNHVYFMMO-WAMJVRJTSA-N 0 0 484.581 5.279 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccc(F)c3)sc3c2CC[C@@H](C)C3)cc1 ZINC000015945882 521513228 /nfs/dbraw/zinc/51/32/28/521513228.db2.gz DRMCAGNNYUYBQQ-NEZLHVBRSA-N 0 0 464.562 6.192 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000012469187 521520366 /nfs/dbraw/zinc/52/03/66/521520366.db2.gz KZMLCBUUCYESCO-LAJDHHRJSA-N 0 0 488.343 5.488 50 30 JKEARN CCOC(=O)c1cccc(-c2ccc(/C=C3/S/C(=N/c4ccc(C)c(C)c4)N(C)C3=O)o2)c1 ZINC000016687918 521532395 /nfs/dbraw/zinc/53/23/95/521532395.db2.gz MWWRZIRMALGKOU-CMNMZUORSA-N 0 0 460.555 5.974 50 30 JKEARN CCN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C2=C1CCCC2=O ZINC000002999272 521541734 /nfs/dbraw/zinc/54/17/34/521541734.db2.gz DTQHRTCBTWNBPJ-UHFFFAOYSA-N 0 0 491.609 5.196 50 30 JKEARN CCOc1ccccc1NC(=O)c1c2c(sc1/N=C/c1cc(OC)c(OC)cc1OC)CCC2 ZINC000015945633 521549784 /nfs/dbraw/zinc/54/97/84/521549784.db2.gz APCAIRYUVFMFNK-JFLMPSFJSA-N 0 0 480.586 5.664 50 30 JKEARN CCOc1ccccc1NC(=O)c1c2c(sc1/N=C/c1cccc(OC)c1OC)CCC2 ZINC000015945631 521550261 /nfs/dbraw/zinc/55/02/61/521550261.db2.gz JPWBQSMQTLKFOO-CVKSISIWSA-N 0 0 450.560 5.656 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 ZINC000008780569 521579535 /nfs/dbraw/zinc/57/95/35/521579535.db2.gz ZNQICFGVZMWKEK-AFMDSPMNSA-N 0 0 496.003 5.290 50 30 JKEARN CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2 ZINC000016293974 521580014 /nfs/dbraw/zinc/58/00/14/521580014.db2.gz OTKKHMJWTKMUBZ-AFMDSPMNSA-N 0 0 463.549 5.538 50 30 JKEARN CCOc1ccccc1[C@H]1C(C(=O)OCc2ccc(OC)cc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009113579 521590366 /nfs/dbraw/zinc/59/03/66/521590366.db2.gz BMHIZECIIQYECQ-SANMLTNESA-N 0 0 475.585 5.441 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCC(=O)c3ccccc3)nn21 ZINC000020850472 521590393 /nfs/dbraw/zinc/59/03/93/521590393.db2.gz ASZKJUKMHRQOPS-DEOSSOPVSA-N 0 0 488.613 5.310 50 30 JKEARN CCOC(=O)c1sc(N(Cc2nc(-c3cccc(Cl)c3)oc2C)C(C)=O)c(C#N)c1C ZINC000020386052 521611027 /nfs/dbraw/zinc/61/10/27/521611027.db2.gz GQGLPGXODOQFGO-UHFFFAOYSA-N 0 0 457.939 5.275 50 30 JKEARN CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3sc4c(c3C#N)CCCC4)nc21 ZINC000002189282 521638774 /nfs/dbraw/zinc/63/87/74/521638774.db2.gz GYFZJALGTMMDKX-LJQANCHMSA-N 0 0 490.658 5.711 50 30 JKEARN CCCC(=NOC[C@H](C)Oc1ccc(Cl)cc1)C1C(=O)CC([C@@H]2CCCSC2)CC1=O ZINC000043058512 521658295 /nfs/dbraw/zinc/65/82/95/521658295.db2.gz KRQUFUKTQHISJB-DQEGRWBXSA-N 0 0 466.043 6.214 50 30 JKEARN CCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccccc1 ZINC000009113115 521698601 /nfs/dbraw/zinc/69/86/01/521698601.db2.gz HCBHZDCRNVRCEB-BUXPZJOUSA-N 0 0 457.382 7.267 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1 ZINC000002779896 521709707 /nfs/dbraw/zinc/70/97/07/521709707.db2.gz CXLBAKWDCNLGON-ATIYNZHBSA-N 0 0 461.627 5.653 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002994307 521710084 /nfs/dbraw/zinc/71/00/84/521710084.db2.gz NXKUSPAWHAJQTR-UZUQRXQVSA-N 0 0 471.619 5.545 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002993907 521710125 /nfs/dbraw/zinc/71/01/25/521710125.db2.gz SOTPHDAWMWIEOH-UZUQRXQVSA-N 0 0 498.626 5.314 50 30 JKEARN COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2F)sc2c1CCCC2 ZINC000012416446 521762091 /nfs/dbraw/zinc/76/20/91/521762091.db2.gz BHDQRPJGTUUXKQ-JOCHJYFZSA-N 0 0 494.588 5.159 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 ZINC000009983582 521801256 /nfs/dbraw/zinc/80/12/56/521801256.db2.gz RAJZROLEHGOYQJ-NRFANRHFSA-N 0 0 453.633 5.424 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000009982779 521801275 /nfs/dbraw/zinc/80/12/75/521801275.db2.gz XDISGVFGTOBZJP-QFIPXVFZSA-N 0 0 481.687 6.060 50 30 JKEARN CCSc1sc(CC)cc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000009982690 521801583 /nfs/dbraw/zinc/80/15/83/521801583.db2.gz FTJOKJLTVQMJGO-SBUREZEXSA-N 0 0 467.656 5.957 50 30 JKEARN COc1c(Cl)cc(Cl)cc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(C)C ZINC000009186606 521840044 /nfs/dbraw/zinc/84/00/44/521840044.db2.gz STLFEKFLSFUQOK-QHCPKHFHSA-N 0 0 487.427 6.801 50 30 JKEARN CCc1ccccc1NC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000015946499 521903250 /nfs/dbraw/zinc/90/32/50/521903250.db2.gz GKBUUUZEYPYQEC-CGKHLXHRSA-N 0 0 489.641 7.373 50 30 JKEARN COc1cc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3o2)ccc1OCc1ccccc1 ZINC000008859256 521922830 /nfs/dbraw/zinc/92/28/30/521922830.db2.gz JQQRERXHXUBJIJ-MOHJPFBDSA-N 0 0 461.517 6.839 50 30 JKEARN COc1cc(/C=C(/C(=O)c2cccs2)c2nc3ccccc3n2C(F)F)c([N+](=O)[O-])cc1OC ZINC000009713040 521923366 /nfs/dbraw/zinc/92/33/66/521923366.db2.gz JZMCCKHIVJGDEN-UVTDQMKNSA-N 0 0 485.468 5.842 50 30 JKEARN COc1cc(/C=C/C(=O)O[C@@H](C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)ccc1OCC#N ZINC000003287033 521936271 /nfs/dbraw/zinc/93/62/71/521936271.db2.gz KDFTYUCPBSJGIC-UWURSXPMSA-N 0 0 490.943 5.496 50 30 JKEARN COc1cc(/C=C/C(=O)c2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)cc(OC)c1OC ZINC000009310889 521938071 /nfs/dbraw/zinc/93/80/71/521938071.db2.gz RBKJZXJQEWZNDV-FMIVXFBMSA-N 0 0 486.480 5.025 50 30 JKEARN 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COc1cc(OC)c([C@@H]2c3c([nH]nc3-c3ccc(Cl)cc3)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000009597466 522831862 /nfs/dbraw/zinc/83/18/62/522831862.db2.gz OATGNPCDFPICBT-QFIPXVFZSA-N 0 0 493.991 5.957 50 30 JKEARN COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc1OC ZINC000009130337 522831940 /nfs/dbraw/zinc/83/19/40/522831940.db2.gz YQVIGXSXDHPUDU-AREMUKBSSA-N 0 0 478.589 5.511 50 30 JKEARN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=Cc2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)C1=O ZINC000009355050 522868065 /nfs/dbraw/zinc/86/80/65/522868065.db2.gz MBMXCNUFDBDMPR-ZMOGYAJESA-N 0 0 495.406 6.587 50 30 JKEARN COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O ZINC000033155030 522868605 /nfs/dbraw/zinc/86/86/05/522868605.db2.gz DFQSHJOBCXXUNT-YUMHPJSZSA-N 0 0 468.597 6.205 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccccc2Cl)c1 ZINC000002770067 522877731 /nfs/dbraw/zinc/87/77/31/522877731.db2.gz QKPMINYKQYRTLL-XMMPIXPASA-N 0 0 467.949 5.069 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(COc2ccc(Cl)c(C)c2)o1 ZINC000008440710 522877754 /nfs/dbraw/zinc/87/77/54/522877754.db2.gz KASGLOTURQDTTG-DEOSSOPVSA-N 0 0 469.965 5.597 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000009805126 522880023 /nfs/dbraw/zinc/88/00/23/522880023.db2.gz GRNOOQWONBBKLI-LMKMVOKYSA-N 0 0 489.955 5.289 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)c(Br)c1 ZINC000016392888 522880625 /nfs/dbraw/zinc/88/06/25/522880625.db2.gz YFFKUXLBDZLCHM-FDDCHVKYSA-N 0 0 466.375 5.292 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)c(Br)c1 ZINC000016392891 522881003 /nfs/dbraw/zinc/88/10/03/522881003.db2.gz YFFKUXLBDZLCHM-MBSDFSHPSA-N 0 0 466.375 5.292 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(Br)cc1 ZINC000000844318 522881259 /nfs/dbraw/zinc/88/12/59/522881259.db2.gz FRWBIXHXZYUUFA-OYHNWAKOSA-N 0 0 486.793 5.637 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1OC(C)C ZINC000000863516 522882334 /nfs/dbraw/zinc/88/23/34/522882334.db2.gz XDPOBNBWRKUZCF-XHCCPWGMSA-N 0 0 491.584 5.026 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc2ccccc21 ZINC000000781352 522882368 /nfs/dbraw/zinc/88/23/68/522882368.db2.gz ZWVDLLBKIRMJAZ-NGOKVRLYSA-N 0 0 483.564 5.392 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC(C)C ZINC000000651988 522882560 /nfs/dbraw/zinc/88/25/60/522882560.db2.gz PTNWNLVLZWTYTH-CJAUYULYSA-N 0 0 465.977 5.662 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)c(Br)c1 ZINC000016392893 522883126 /nfs/dbraw/zinc/88/31/26/522883126.db2.gz YFFKUXLBDZLCHM-WZONZLPQSA-N 0 0 466.375 5.292 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000009805129 522883812 /nfs/dbraw/zinc/88/38/12/522883812.db2.gz GRNOOQWONBBKLI-PUAOIOHZSA-N 0 0 489.955 5.289 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)c(Br)c1 ZINC000001140902 522884785 /nfs/dbraw/zinc/88/47/85/522884785.db2.gz ZJKKBWOAIPPDDE-XCLFUZPHSA-N 0 0 476.367 5.184 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 ZINC000000797902 522886529 /nfs/dbraw/zinc/88/65/29/522886529.db2.gz ACLRDTYARXECRZ-DEOSSOPVSA-N 0 0 455.485 5.146 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1cccc(C)c1 ZINC000009295734 522886543 /nfs/dbraw/zinc/88/65/43/522886543.db2.gz VACUPLSXSBZSGA-VWLOTQADSA-N 0 0 451.522 5.315 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1cccc(F)c1 ZINC000000797787 522888560 /nfs/dbraw/zinc/88/85/60/522888560.db2.gz QZDPXUNPXYFNBO-XMMPIXPASA-N 0 0 455.485 5.146 50 30 JKEARN COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003664624 522893637 /nfs/dbraw/zinc/89/36/37/522893637.db2.gz NSPDZFWECPNBCN-OAQYLSRUSA-N 0 0 495.963 5.147 50 30 JKEARN COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000010013644 522916153 /nfs/dbraw/zinc/91/61/53/522916153.db2.gz GJIVESZTVHNEQU-WTYVLRPYSA-N 0 0 498.554 5.540 50 30 JKEARN COCc1cc(C)nc(N=NCc2ccc(OCc3ccccc3Cl)c(OC)c2)c1C#N ZINC000027519360 522916501 /nfs/dbraw/zinc/91/65/01/522916501.db2.gz HVGINVHTOAGMSM-UVHMKAGCSA-N 0 0 450.926 5.095 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000013176046 522917520 /nfs/dbraw/zinc/91/75/20/522917520.db2.gz FMZPVGFGAQXMKH-MHZLTWQESA-N 0 0 485.624 7.088 50 30 JKEARN COCc1cc(C)nc(N=NCc2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)c1C#N ZINC000044835497 522918308 /nfs/dbraw/zinc/91/83/08/522918308.db2.gz DRGSGNQPEURKRY-KVSWJAHQSA-N 0 0 468.916 5.234 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)cc2)cc(OC)c1OC ZINC000004211009 522920952 /nfs/dbraw/zinc/92/09/52/522920952.db2.gz WKPIJHNOWAJDJJ-SOKVYYICSA-N 0 0 474.532 5.831 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc(OC)c1OC ZINC000004035945 522922257 /nfs/dbraw/zinc/92/22/57/522922257.db2.gz BYQHCZPNRMAELD-SOKVYYICSA-N 0 0 472.541 5.398 50 30 JKEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)c(OC)cc1Br ZINC000009560061 522925266 /nfs/dbraw/zinc/92/52/66/522925266.db2.gz PMEUQDROPYJCKH-DOMZBBRYSA-N 0 0 490.781 5.124 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000002057219 522928748 /nfs/dbraw/zinc/92/87/48/522928748.db2.gz LCNFSOHOFTZMHX-HKBQPEDESA-N 0 0 461.561 7.101 50 30 JKEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000015911951 522930246 /nfs/dbraw/zinc/93/02/46/522930246.db2.gz NCUSPBJQGPTPHG-DEOSSOPVSA-N 0 0 497.378 6.092 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000000717032 522933126 /nfs/dbraw/zinc/93/31/26/522933126.db2.gz GROCIZPIUGGMEV-MQNRADLISA-N 0 0 462.571 5.753 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O ZINC000001155585 522933151 /nfs/dbraw/zinc/93/31/51/522933151.db2.gz IPSHTUJRJRRVPR-ZLOXQWCVSA-N 0 0 497.414 6.204 50 30 JKEARN COc1cc([C@@H]2c3c(ccc4ncccc43)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1OC(C)=O ZINC000001080212 522933698 /nfs/dbraw/zinc/93/36/98/522933698.db2.gz YTYYKLPUYFPRMV-ONOMSOESSA-N 0 0 490.559 6.127 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000000626487 522954582 /nfs/dbraw/zinc/95/45/82/522954582.db2.gz YWHQCLFFALTHED-NDEPHWFRSA-N 0 0 487.596 5.728 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000000729476 522957020 /nfs/dbraw/zinc/95/70/20/522957020.db2.gz CDMIFFLHUZUSLL-IIMAJNMQSA-N 0 0 498.623 6.815 50 30 JKEARN COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)cc2)cc(OC)c1OC ZINC000004035949 522959084 /nfs/dbraw/zinc/95/90/84/522959084.db2.gz BYQHCZPNRMAELD-XGCWNURASA-N 0 0 472.541 5.398 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc4c(c2)OCO4)C3)cc(OC)c1O ZINC000000709616 522964282 /nfs/dbraw/zinc/96/42/82/522964282.db2.gz RCAUWRILWVSLSD-RKOGDMNLSA-N 0 0 486.524 5.118 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC ZINC000018276360 522964472 /nfs/dbraw/zinc/96/44/72/522964472.db2.gz CWADJXVPFHSVNS-XRHLQHRESA-N 0 0 456.542 5.692 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(OC)c1OC ZINC000000678621 522964584 /nfs/dbraw/zinc/96/45/84/522964584.db2.gz VTNYSRDXSOOTAY-RKOGDMNLSA-N 0 0 490.987 6.345 50 30 biogenic,in-vitro JKEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(CC(C)C)C2=O)o1 ZINC000012466290 522972099 /nfs/dbraw/zinc/97/20/99/522972099.db2.gz DSCXRPOZTSGDTE-MKRFAJQFSA-N 0 0 477.542 6.123 50 30 JKEARN CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(Cl)cc1 ZINC000009483265 522988922 /nfs/dbraw/zinc/98/89/22/522988922.db2.gz GJFGOOICPLLQPQ-NRFANRHFSA-N 0 0 451.998 5.310 50 30 JKEARN COc1cc2c(c(OC)c1)[C@H](c1sccc1C)C1=C(C[C@@H](c3ccc(OC)c(OC)c3)CC1=O)N2 ZINC000012349834 522993273 /nfs/dbraw/zinc/99/32/73/522993273.db2.gz RODIXRZKWDMMOT-XGCWNURASA-N 0 0 491.609 6.049 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3ccccc3Br)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000009042283 523021581 /nfs/dbraw/zinc/02/15/81/523021581.db2.gz NDPBAJPRJKOZSD-IBGZPJMESA-N 0 0 494.429 6.106 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(C(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000008791814 523023007 /nfs/dbraw/zinc/02/30/07/523023007.db2.gz CAIKSEUMFQRVOL-QHCPKHFHSA-N 0 0 457.614 6.467 50 30 biogenic JKEARN CCc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)O/N=C/c1c(Cl)cccc1Cl ZINC000008648841 523031435 /nfs/dbraw/zinc/03/14/35/523031435.db2.gz PIEVZCFIVPZXLD-PGGKNCGUSA-N 0 0 473.143 7.100 50 30 JKEARN COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196965 523041164 /nfs/dbraw/zinc/04/11/64/523041164.db2.gz VBXUEUJHBAUCQS-OYLFLEFRSA-N 0 0 451.975 6.377 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(Cl)cc1Br ZINC000019841093 523077046 /nfs/dbraw/zinc/07/70/46/523077046.db2.gz XYPPSHQQCLCZDI-UHFFFAOYSA-N 0 0 498.808 6.085 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1 ZINC000002030125 523084072 /nfs/dbraw/zinc/08/40/72/523084072.db2.gz UAYPIPQKMGSNNT-UHFFFAOYSA-N 0 0 496.588 6.140 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3Cl)n2)cc1 ZINC000006157032 523084540 /nfs/dbraw/zinc/08/45/40/523084540.db2.gz LVRBYEIEYFOMKQ-UHFFFAOYSA-N 0 0 485.996 6.680 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 ZINC000006157028 523084763 /nfs/dbraw/zinc/08/47/63/523084763.db2.gz VRIWCSSQVTUBMC-UHFFFAOYSA-N 0 0 485.996 6.680 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)OC3CCCCC3)n2)cc1 ZINC000006157040 523085625 /nfs/dbraw/zinc/08/56/25/523085625.db2.gz HHUOZDJQCFHVSK-UHFFFAOYSA-N 0 0 458.583 6.264 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3ccc(Br)cc3)n2)cc1 ZINC000016513019 523085896 /nfs/dbraw/zinc/08/58/96/523085896.db2.gz KROTWXSDVRKJTI-WGOQTCKBSA-N 0 0 459.347 6.028 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1 ZINC000002030132 523086096 /nfs/dbraw/zinc/08/60/96/523086096.db2.gz BPRNZZMGEUDJAZ-UHFFFAOYSA-N 0 0 466.562 6.131 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3F)c2C#N)cc1 ZINC000008590633 523086549 /nfs/dbraw/zinc/08/65/49/523086549.db2.gz KGTIYLILGJCUMB-UHFFFAOYSA-N 0 0 469.541 6.166 50 30 JKEARN CC[C@@H](c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1Cc1ccccc1)N(C)C ZINC000009672623 523130556 /nfs/dbraw/zinc/13/05/56/523130556.db2.gz ZEXUGPROHFBCOV-VAHWYXDJSA-N 0 0 489.689 5.312 50 30 JKEARN COc1ccc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)c([N+](=O)[O-])c1 ZINC000004434034 523136789 /nfs/dbraw/zinc/13/67/89/523136789.db2.gz CKOQPMNQLDCSKX-GDLZYMKVSA-N 0 0 494.547 7.326 50 30 JKEARN CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000009483278 523141481 /nfs/dbraw/zinc/14/14/81/523141481.db2.gz ZBOSXWMJRSLWFQ-AREMUKBSSA-N 0 0 485.672 5.822 50 30 JKEARN CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(Cl)cc1 ZINC000009483263 523141613 /nfs/dbraw/zinc/14/16/13/523141613.db2.gz GJFGOOICPLLQPQ-OAQYLSRUSA-N 0 0 451.998 5.310 50 30 JKEARN COc1ccc(-c2n[nH]c3c2[C@H](c2cc(OC)c(OC)cc2OC)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009597465 523180745 /nfs/dbraw/zinc/18/07/45/523180745.db2.gz HUVVMIFIKKLBGN-HSZRJFAPSA-N 0 0 489.572 5.312 50 30 JKEARN CC[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc43)sc2C1 ZINC000002097897 523205466 /nfs/dbraw/zinc/20/54/66/523205466.db2.gz UVQUNCUHNVLSPK-IBGZPJMESA-N 0 0 465.622 7.219 50 30 JKEARN CC[C@H]1CCc2c(sc(/N=C/c3cc(Br)ccc3OC)c2C(=O)NC2CC2)C1 ZINC000020562848 523205680 /nfs/dbraw/zinc/20/56/80/523205680.db2.gz YDGZENGENGFKPJ-ZGUVFNMESA-N 0 0 461.425 5.677 50 30 JKEARN CC[C@H]1CCc2c(sc(/N=C/c3ccc(OCc4ccc(C)cc4)cc3)c2C(=O)NC2CC2)C1 ZINC000020562841 523206727 /nfs/dbraw/zinc/20/67/27/523206727.db2.gz RRPSHIMJQTUKPO-SOTNGODCSA-N 0 0 472.654 6.793 50 30 JKEARN COc1ccc(-c2nc3c4ccccc4ccn3c2/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000009425056 523227154 /nfs/dbraw/zinc/22/71/54/523227154.db2.gz PICLHKAUMZIEIB-BUHFOSPRSA-N 0 0 464.521 6.076 50 30 JKEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000013138067 523238815 /nfs/dbraw/zinc/23/88/15/523238815.db2.gz CCNHGHNAQQUCRD-GXDHUFHOSA-N 0 0 459.889 6.006 50 30 JKEARN CCn1c(S[C@H](C)C(=O)N(CCC#N)c2ccccc2)nnc1-c1ccc(Cl)cc1Cl ZINC000003504437 523244490 /nfs/dbraw/zinc/24/44/90/523244490.db2.gz PICINECDXYKFFO-OAHLLOKOSA-N 0 0 474.417 5.699 50 30 JKEARN COC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2C)c(-c2ccc(Cl)cc2)c1C#N ZINC000002311073 523247403 /nfs/dbraw/zinc/24/74/03/523247403.db2.gz LQYWREQUGZNLKH-UHFFFAOYSA-N 0 0 465.962 5.408 50 30 JKEARN CCn1c2ccccc2c2cc([C@H]3C(C(=O)Nc4ccc(F)cc4)=C(C)NC4=C3C(=O)CCC4)ccc21 ZINC000016293930 523276953 /nfs/dbraw/zinc/27/69/53/523276953.db2.gz WWFXGZXHAJCJFU-LJAQVGFWSA-N 0 0 493.582 6.560 50 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5.690 50 30 JKEARN CCc1ccc2c(c1)/C(=C1/S/C(=N\c3cc(C)cc(C)c3)N(c3cc(C)cc(C)c3)C1=O)C(=O)N2 ZINC000015016695 524059126 /nfs/dbraw/zinc/05/91/26/524059126.db2.gz NPAASUODRFGUQK-XNCFIDCASA-N 0 0 481.621 6.614 50 30 JKEARN CCc1cccc(CC)c1NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 ZINC000012369949 524068139 /nfs/dbraw/zinc/06/81/39/524068139.db2.gz XTBMTJKHTLPEOK-UHFFFAOYSA-N 0 0 461.656 6.416 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000015729159 524071208 /nfs/dbraw/zinc/07/12/08/524071208.db2.gz WWVGXUZKIVANET-UHFFFAOYSA-N 0 0 476.571 5.262 50 30 JKEARN Cc1ccc2oc(-c3ccc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)cc3)nc2c1 ZINC000003143693 524086237 /nfs/dbraw/zinc/08/62/37/524086237.db2.gz OHYZSGIASXVSHN-LQKURTRISA-N 0 0 494.463 7.163 50 30 JKEARN Cc1ccc2occ([C@H]3C(C(=O)OC4CCCC4)=C(C)NC4=C3C(=O)C[C@H](c3ccco3)C4)c(=O)c2c1 ZINC000016294157 524098828 /nfs/dbraw/zinc/09/88/28/524098828.db2.gz PXNKFBJRHXCRJP-CLYVBNDRSA-N 0 0 499.563 5.542 50 30 JKEARN C[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc(C#N)cc2)n3C2CCCC2)C1 ZINC000023458838 524105323 /nfs/dbraw/zinc/10/53/23/524105323.db2.gz RWWHPZSELFYMTA-IBGZPJMESA-N 0 0 494.686 5.736 50 30 JKEARN C[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2[C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)C1 ZINC000017150062 524106645 /nfs/dbraw/zinc/10/66/45/524106645.db2.gz VDIIHEHVGUOXGD-ADSBAMQRSA-N 0 0 495.623 7.294 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1 ZINC000001204489 524108304 /nfs/dbraw/zinc/10/83/04/524108304.db2.gz XWGUQDPBSHLKEI-CCLHPLFOSA-N 0 0 492.015 6.196 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@H](c2ccc(N(C)C)cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850632 524108317 /nfs/dbraw/zinc/10/83/17/524108317.db2.gz GNAYTMOYWHJZTK-RUZDIDTESA-N 0 0 487.673 5.911 50 30 JKEARN Cc1ccc(C)c(CSc2nc3n(n2)[C@@H](c2ccc(N(C)C)cc2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850635 524108716 /nfs/dbraw/zinc/10/87/16/524108716.db2.gz GNAYTMOYWHJZTK-VWLOTQADSA-N 0 0 487.673 5.911 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000009045608 524109005 /nfs/dbraw/zinc/10/90/05/524109005.db2.gz FTIQCGYQNJLKLM-LJQANCHMSA-N 0 0 454.935 5.205 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@@H]2c2ccc(C)o2)cc1 ZINC000008926927 524109289 /nfs/dbraw/zinc/10/92/89/524109289.db2.gz OLCKBVIUMJUNFE-XHCCPWGMSA-N 0 0 489.593 5.763 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000010013590 524109484 /nfs/dbraw/zinc/10/94/84/524109484.db2.gz JAXANOILHBUPHT-RBTNQOKQSA-N 0 0 482.555 5.835 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(OC)c2OC)c1 ZINC000013568652 524113564 /nfs/dbraw/zinc/11/35/64/524113564.db2.gz VPUMJIVLZSZTSD-MYUZEXMDSA-N 0 0 456.542 5.692 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccs2)c1 ZINC000000729670 524114713 /nfs/dbraw/zinc/11/47/13/524114713.db2.gz GFCAWCOILOJCFU-QYBDOPJKSA-N 0 0 463.599 5.604 50 30 JKEARN C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000020663602 524114890 /nfs/dbraw/zinc/11/48/90/524114890.db2.gz GIJKNETWGHIMNQ-YYLUKMIBSA-N 0 0 486.362 5.012 50 30 JKEARN C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020649635 524115218 /nfs/dbraw/zinc/11/52/18/524115218.db2.gz FCGPQPWXSFEVRQ-JCRYTKJOSA-N 0 0 468.347 5.892 50 30 JKEARN COc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)cc1 ZINC000009052020 524120159 /nfs/dbraw/zinc/12/01/59/524120159.db2.gz NFZOKQHQWBJYGL-RMORIDSASA-N 0 0 495.325 5.519 50 30 JKEARN COc1cccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009861369 524130554 /nfs/dbraw/zinc/13/05/54/524130554.db2.gz UGSVTVNAWDDTTM-MHZLTWQESA-N 0 0 452.554 6.148 50 30 JKEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000001437498 524130678 /nfs/dbraw/zinc/13/06/78/524130678.db2.gz VOAGNIKZDUYOID-WRHNGFHOSA-N 0 0 486.568 5.701 50 30 JKEARN COc1cccc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)c1OCc1ccccc1 ZINC000002772365 524131514 /nfs/dbraw/zinc/13/15/14/524131514.db2.gz XWSDXZWYVLRREQ-NDEPHWFRSA-N 0 0 490.559 5.922 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4cccc(F)c4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009942569 524135459 /nfs/dbraw/zinc/13/54/59/524135459.db2.gz OZCKGXJETOIOGF-NRFANRHFSA-N 0 0 491.588 5.411 50 30 JKEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCc4ccc(C)cc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009942553 524136388 /nfs/dbraw/zinc/13/63/88/524136388.db2.gz MZJZWBFIIOTSSM-QFIPXVFZSA-N 0 0 487.625 5.580 50 30 JKEARN Cc1ccc(C)c(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c1 ZINC000021722036 524137118 /nfs/dbraw/zinc/13/71/18/524137118.db2.gz QPAZVIBFEBBVBK-MHZLTWQESA-N 0 0 457.599 5.984 50 30 JKEARN Cc1ccc(C)c(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)c1 ZINC000021721932 524137493 /nfs/dbraw/zinc/13/74/93/524137493.db2.gz ZPWHPDQVJQDWFL-MUUNZHRXSA-N 0 0 469.585 6.152 50 30 JKEARN Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)c1 ZINC000016730719 524137543 /nfs/dbraw/zinc/13/75/43/524137543.db2.gz FQPGCQUYXMOFSJ-UHFFFAOYSA-N 0 0 459.468 6.126 50 30 JKEARN Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc3ccccc3c2=O)c1C ZINC000010211543 524138195 /nfs/dbraw/zinc/13/81/95/524138195.db2.gz AMTQPSUBWPINNQ-UHFFFAOYSA-N 0 0 486.572 5.181 50 30 JKEARN Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c2ncn(CCC2=CCCCC2)c3=O)c1 ZINC000002401614 524155634 /nfs/dbraw/zinc/15/56/34/524155634.db2.gz BKPOGXOLGMLHGM-OCSSWDANSA-N 0 0 462.557 5.376 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000010013625 524168473 /nfs/dbraw/zinc/16/84/73/524168473.db2.gz MCNRWNDKGYIISC-QHCPKHFHSA-N 0 0 464.537 5.086 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000001074577 524170809 /nfs/dbraw/zinc/17/08/09/524170809.db2.gz SKBFPYZAYIXBGO-DEOSSOPVSA-N 0 0 467.606 5.574 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1OC ZINC000009275652 524173406 /nfs/dbraw/zinc/17/34/06/524173406.db2.gz JQPBGJJMADCGNS-NRFANRHFSA-N 0 0 490.512 5.236 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 ZINC000009233954 524173444 /nfs/dbraw/zinc/17/34/44/524173444.db2.gz ZDLXRFSJYQGYBC-FQEVSTJZSA-N 0 0 462.552 5.458 50 30 JKEARN COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1OC ZINC000000997712 524173486 /nfs/dbraw/zinc/17/34/86/524173486.db2.gz IUPLNNRZJPUNFT-MHZLTWQESA-N 0 0 482.580 6.161 50 30 JKEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c2c(n1)onc2-c1ccc2c(c1)OCO2 ZINC000013641266 524187829 /nfs/dbraw/zinc/18/78/29/524187829.db2.gz LWINYZMOSDMBEP-UHFFFAOYSA-N 0 0 472.526 5.381 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4cccnc4)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004786956 524190334 /nfs/dbraw/zinc/19/03/34/524190334.db2.gz WCTRWASORSUZBQ-HXUWFJFHSA-N 0 0 474.586 5.079 50 30 JKEARN Cc1cc(C(F)F)n2ncc(C(=O)Nc3cc(OCC(F)(F)F)cc(OCC(F)(F)F)c3)c2n1 ZINC000002769966 524207750 /nfs/dbraw/zinc/20/77/50/524207750.db2.gz NGHPMFWTVCWXGH-UHFFFAOYSA-N 0 0 498.330 5.110 50 30 JKEARN Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1ccc(Br)cc1 ZINC000019841807 524209328 /nfs/dbraw/zinc/20/93/28/524209328.db2.gz NOCOFVPYGONJQO-UHFFFAOYSA-N 0 0 476.418 6.430 50 30 JKEARN Cc1cc(C)c(/C=N/c2ccc(Cc3ccc(/N=C/c4c(C)cc(C)cc4C)cc3)cc2)c(C)c1 ZINC000003139573 524213676 /nfs/dbraw/zinc/21/36/76/524213676.db2.gz BKXPFTXPSCFBDP-VQGAUUQYSA-N 0 0 458.649 8.629 50 30 JKEARN Cc1cc(C)c(/N=C2\[C@@H](N3CCCCC3)C3(CCCCC3)C(=S)N2c2ccccc2Cl)c(C)c1 ZINC000015861773 524214212 /nfs/dbraw/zinc/21/42/12/524214212.db2.gz MAEVTEJGYXYWIL-JNWXKXLUSA-N 0 0 494.148 7.948 50 30 JKEARN Cc1cc(C)c(/N=C2\[C@H](N3CCOCC3)C3(CCCCC3)C(=O)N2c2ccc(Cl)cc2)c(C)c1 ZINC000033435851 524214329 /nfs/dbraw/zinc/21/43/29/524214329.db2.gz CYXMZFOIIRAECJ-COLUNPBLSA-N 0 0 480.052 5.993 50 30 JKEARN Cc1ccc(C)n1-c1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2)cc1 ZINC000032943352 524216769 /nfs/dbraw/zinc/21/67/69/524216769.db2.gz QNCMOYHLNJDDDS-UHFFFAOYSA-N 0 0 489.623 6.324 50 30 JKEARN Cc1cc(C)c(C#N)c(S[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n1 ZINC000008648806 524218678 /nfs/dbraw/zinc/21/86/78/524218678.db2.gz ZVUZTKGUQXGNGW-FQEVSTJZSA-N 0 0 475.923 6.714 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=S)Nc2ccc(F)cc2)c1 ZINC000002531515 524225238 /nfs/dbraw/zinc/22/52/38/524225238.db2.gz JZNLVGZFKBPUNF-DHRITJCHSA-N 0 0 486.366 5.436 50 30 JKEARN Cc1ccc(CNC(Nc2ccc(C(=O)[O-])cc2)=[NH+][C@@H](C)CC23CC4CC(CC(C4)C2)C3)cc1 ZINC000065304875 524226840 /nfs/dbraw/zinc/22/68/40/524226840.db2.gz SWRWBEAHIAIOJG-IQLHJDJVSA-N 0 0 459.634 6.246 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000021046333 524226868 /nfs/dbraw/zinc/22/68/68/524226868.db2.gz AIWQXOSLFWBOIF-UHFFFAOYSA-N 0 0 462.981 5.137 50 30 JKEARN Cc1ccc(C2=NN(C(=O)CSc3nc4ccccc4n3CCC#N)[C@H](c3ccco3)C2)cc1 ZINC000009120734 524233472 /nfs/dbraw/zinc/23/34/72/524233472.db2.gz UUQJKRQIZRWJIB-QHCPKHFHSA-N 0 0 469.570 5.321 50 30 JKEARN Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc([N+](=O)[O-])cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009015826 524236806 /nfs/dbraw/zinc/23/68/06/524236806.db2.gz RLEIRGHNLYWFPL-UHFFFAOYSA-N 0 0 484.596 6.793 50 30 JKEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000020395061 524279013 /nfs/dbraw/zinc/27/90/13/524279013.db2.gz SWVMNYNUQYEVGK-UHFFFAOYSA-N 0 0 450.542 5.133 50 30 aggregator JKEARN Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Sc3nc4ccccc4s3)=C2)c(C)c1 ZINC000009030579 524313074 /nfs/dbraw/zinc/31/30/74/524313074.db2.gz TUUAHOWBYRLDCX-LFVJCYFKSA-N 0 0 454.598 5.166 50 30 JKEARN COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)c1ccccc1OC ZINC000009319353 524314416 /nfs/dbraw/zinc/31/44/16/524314416.db2.gz BSEOAQFKXDBYJX-ACCUITESSA-N 0 0 467.315 5.582 50 30 JKEARN COc1ccccc1/C=N/N(C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1 ZINC000016310156 524324394 /nfs/dbraw/zinc/32/43/94/524324394.db2.gz HAOKCFCUFAUFJP-WPWMEQJKSA-N 0 0 473.374 6.052 50 30 JKEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccc(Cl)cc1 ZINC000008951400 524325273 /nfs/dbraw/zinc/32/52/73/524325273.db2.gz JWLIHRJEOIMWEP-ORWNMUSCSA-N 0 0 465.000 5.044 50 30 JKEARN COc1ccccc1/N=C1\S/C(=C\c2ccccc2Cl)C(=O)N1c1ccccc1OC ZINC000009907445 524329026 /nfs/dbraw/zinc/32/90/26/524329026.db2.gz KIELEODMLRRQIO-SHSCQTOKSA-N 0 0 450.947 6.166 50 30 JKEARN COc1ccccc1C(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1cc(F)cc(F)c1 ZINC000022710390 524345673 /nfs/dbraw/zinc/34/56/73/524345673.db2.gz ZSVFEPGIFHWGSH-CHAGWJKLSA-N 0 0 474.507 6.040 50 30 JKEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)c1 ZINC000016268925 524360920 /nfs/dbraw/zinc/36/09/20/524360920.db2.gz OQDSKJLMTXZUCV-UCQKPKSFSA-N 0 0 459.527 5.682 50 30 JKEARN Cc1cc(C)cc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2Br)c1 ZINC000015728913 524361162 /nfs/dbraw/zinc/36/11/62/524361162.db2.gz KAQWOBKYPQCNMS-UHFFFAOYSA-N 0 0 489.417 5.797 50 30 JKEARN COc1ccc(N2C(=O)C[C@H](SC(=NCc3ccc(Cl)cc3)Nc3ccccc3)C2=O)cc1 ZINC000016677609 524393468 /nfs/dbraw/zinc/39/34/68/524393468.db2.gz YXDPJJAKDSONOT-QFIPXVFZSA-N 0 0 479.989 5.191 50 30 JKEARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=Nc4ccc(C)cc4)c4ccccc4C3c3ccccc32)cc1 ZINC000017991891 524397771 /nfs/dbraw/zinc/39/77/71/524397771.db2.gz VGBMPRHWWXXRDV-DNHRUJLYSA-N 0 0 498.582 5.957 50 30 JKEARN COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=Nc4ccccc4C)c4ccccc4C3c3ccccc32)cc1 ZINC000012463023 524398319 /nfs/dbraw/zinc/39/83/19/524398319.db2.gz YWJVRXGSOSEGBL-ZANVMTKOSA-N 0 0 498.582 5.957 50 30 JKEARN Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 ZINC000021046344 524424656 /nfs/dbraw/zinc/42/46/56/524424656.db2.gz HCUGVDDZQCELAJ-UHFFFAOYSA-N 0 0 477.008 5.255 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3-c3ccccc3)sc2C1 ZINC000008636914 524432252 /nfs/dbraw/zinc/43/22/52/524432252.db2.gz NPZBODXOXJJBPL-HNNXBMFYSA-N 0 0 491.667 5.785 50 30 JKEARN C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4cn(CCC#N)c5ccccc45)o3)cc2C1 ZINC000009469362 524444115 /nfs/dbraw/zinc/44/41/15/524444115.db2.gz UYUITRCRWXOBPZ-HNNXBMFYSA-N 0 0 462.600 5.766 50 30 JKEARN Cc1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)c1 ZINC000009262158 524444590 /nfs/dbraw/zinc/44/45/90/524444590.db2.gz VHUNNLMIUGKEMK-WPWMEQJKSA-N 0 0 465.391 5.924 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccco3)cc2)c1 ZINC000009507630 524447122 /nfs/dbraw/zinc/44/71/22/524447122.db2.gz DNEZPWLZVKEEEJ-SANMLTNESA-N 0 0 480.520 5.341 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccs3)cc2)c1 ZINC000009461878 524447490 /nfs/dbraw/zinc/44/74/90/524447490.db2.gz FCBFCUUEFUSKCG-VWLOTQADSA-N 0 0 485.561 6.007 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccs3)cc2)c1 ZINC000009124358 524448045 /nfs/dbraw/zinc/44/80/45/524448045.db2.gz RDRYUAAUOUYZJN-SANMLTNESA-N 0 0 496.588 5.809 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccncc3)cc2)c1 ZINC000009487852 524448247 /nfs/dbraw/zinc/44/82/47/524448247.db2.gz NWNHIPWDONDSAA-MHZLTWQESA-N 0 0 491.547 5.143 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3)cc2)c1 ZINC000009462480 524448470 /nfs/dbraw/zinc/44/84/70/524448470.db2.gz YOWJYMGUPCDLFZ-NDEPHWFRSA-N 0 0 490.559 5.748 50 30 JKEARN COc1ccc(NC(=O)/C=C2/S/C(=N/Cc3ccc(F)cc3)N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000009892268 524449625 /nfs/dbraw/zinc/44/96/25/524449625.db2.gz PGDBTIBLJGUDCE-KTDAUIDJSA-N 0 0 493.535 5.128 50 30 JKEARN Cc1cccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N3)c1 ZINC000009942474 524462892 /nfs/dbraw/zinc/46/28/92/524462892.db2.gz ALKJPHDCSFRAQF-OAQYLSRUSA-N 0 0 492.044 6.225 50 30 JKEARN Cc1cccc(CSc2nc3n(n2)[C@H](c2cccc(Cl)c2)C2C(=O)CC(C)(C)CC2=N3)c1 ZINC000020850067 524464755 /nfs/dbraw/zinc/46/47/55/524464755.db2.gz NFFKCDIVTXYSNB-JOCHJYFZSA-N 0 0 465.022 6.190 50 30 JKEARN Cc1ccc(CN2c3ccc(Br)cc3[C@@](O)(CC(=O)C=Cc3ccccc3)C2=O)cc1 ZINC000021343960 524485255 /nfs/dbraw/zinc/48/52/55/524485255.db2.gz HVNJHXIRJNSFTQ-PUHSMXRQSA-N 0 0 476.370 5.165 50 30 JKEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNc3cccc(C(F)(F)F)c3)S2(=O)=O)cc1 ZINC000020575680 524486519 /nfs/dbraw/zinc/48/65/19/524486519.db2.gz OJIATGDSWCOJLM-UNOMPAQXSA-N 0 0 478.517 5.562 50 30 JKEARN Cc1cccc(Cn2cc(/C=N/c3sccc3C(=O)NCc3ccco3)c3ccccc32)c1 ZINC000020408130 524492155 /nfs/dbraw/zinc/49/21/55/524492155.db2.gz KMEVZCJXHYVMBH-WKULSOCRSA-N 0 0 453.567 6.333 50 30 JKEARN COc1ccc(NC(=O)Cc2cccc(N(Cc3ccccc3)C(=O)c3ccc(C#N)cc3)c2)cc1 ZINC000037600514 524525339 /nfs/dbraw/zinc/52/53/39/524525339.db2.gz USFLXMPEKQQRKQ-UHFFFAOYSA-N 0 0 475.548 5.595 50 30 JKEARN Cc1cccc(NN=C2c3cc(Br)ccc3N(Cc3ccccc3Cl)C2=O)c1 ZINC000020615729 524530136 /nfs/dbraw/zinc/53/01/36/524530136.db2.gz AMLHXKLJBVNJBS-YYADALCUSA-N 0 0 454.755 5.774 50 30 JKEARN Cc1cccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000009370698 524531807 /nfs/dbraw/zinc/53/18/07/524531807.db2.gz ZUTCELHSSIETLZ-XKVZMTQCSA-N 0 0 474.354 5.940 50 30 JKEARN Cc1cccc(N2C(=O)c3ccccc3/C(=C/c3cn(CCC#N)nc3-c3ccccc3)C2=O)c1 ZINC000003398344 524535388 /nfs/dbraw/zinc/53/53/88/524535388.db2.gz OPFJMWBCNIVTDM-ITYLOYPMSA-N 0 0 458.521 5.500 50 30 JKEARN COc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c(OC)c1 ZINC000021356042 524560913 /nfs/dbraw/zinc/56/09/13/524560913.db2.gz VYCHCGFNLYICGH-RUZDIDTESA-N 0 0 475.570 5.978 50 30 JKEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000014671542 524577500 /nfs/dbraw/zinc/57/75/00/524577500.db2.gz WQHBPBPXMIQXKK-UHFFFAOYSA-N 0 0 481.387 5.322 50 30 JKEARN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2Cl)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000009971293 524577565 /nfs/dbraw/zinc/57/75/65/524577565.db2.gz HEKQRLCWXVXCFH-UHFFFAOYSA-N 0 0 481.387 5.322 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000015799664 524580107 /nfs/dbraw/zinc/58/01/07/524580107.db2.gz IDBHFLYPGKCIME-QFIPXVFZSA-N 0 0 480.952 5.194 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000006137219 524584453 /nfs/dbraw/zinc/58/44/53/524584453.db2.gz PRBRLJJDBAQSDI-JOCHJYFZSA-N 0 0 467.363 5.064 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 ZINC000006015306 524584715 /nfs/dbraw/zinc/58/47/15/524584715.db2.gz DJIDRBHPISXNBJ-QHCPKHFHSA-N 0 0 495.417 5.700 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)cc1 ZINC000027522591 524591580 /nfs/dbraw/zinc/59/15/80/524591580.db2.gz MVQKEIXCIXPOAX-XOFWUJAUSA-N 0 0 479.989 5.509 50 30 JKEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000027522633 524591606 /nfs/dbraw/zinc/59/16/06/524591606.db2.gz XRQCDINCFYGFJQ-DCBAJMHUSA-N 0 0 497.979 5.648 50 30 JKEARN Cc1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)c1 ZINC000016805395 524602299 /nfs/dbraw/zinc/60/22/99/524602299.db2.gz ALQALBGUYFTKPX-UHFFFAOYSA-N 0 0 461.896 6.332 50 30 JKEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000009805450 524611426 /nfs/dbraw/zinc/61/14/26/524611426.db2.gz PRUKDVUXNJWOKX-MLNTVTBVSA-N 0 0 473.598 5.288 50 30 JKEARN COc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000021722254 524612504 /nfs/dbraw/zinc/61/25/04/524612504.db2.gz IICHHJZDTKWELU-RUZDIDTESA-N 0 0 473.598 6.605 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2cccc([N+](=O)[O-])c2)CCCC3)c(OC)c1 ZINC000015946405 524622346 /nfs/dbraw/zinc/62/23/46/524622346.db2.gz UGJDZERCKIMJIC-AFUMVMLFSA-N 0 0 465.531 5.555 50 30 JKEARN COc1ccccc1NC(=O)c1c(/N=C/c2cccc(OC)c2OC)sc2c1CC[C@H](C)C2 ZINC000009907633 524623116 /nfs/dbraw/zinc/62/31/16/524623116.db2.gz XYUZQULWUNCGEN-ZXSUQFSISA-N 0 0 464.587 5.902 50 30 JKEARN COc1ccc(NC(=O)c2c3c(sc2/N=C/c2ccc(F)cc2)C[C@@H](C(C)(C)C)CC3)cc1 ZINC000015946435 524623229 /nfs/dbraw/zinc/62/32/29/524623229.db2.gz YFPRXPUYHBNUGZ-DSWROXKMSA-N 0 0 464.606 7.050 50 30 JKEARN Cc1ccc(COc2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2)cc1 ZINC000015305860 524627829 /nfs/dbraw/zinc/62/78/29/524627829.db2.gz RQOKUQCCXVNVFL-YTTGMZPUSA-N 0 0 473.616 8.037 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N3)cc1 ZINC000016346378 524647954 /nfs/dbraw/zinc/64/79/54/524647954.db2.gz NIEVUWQYSNGWTM-QFIPXVFZSA-N 0 0 472.614 5.001 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@H](c2ccccc2Cl)C2C(=O)CC(C)(C)CC2=N3)c(C)c1 ZINC000020850686 524650135 /nfs/dbraw/zinc/65/01/35/524650135.db2.gz XPIBVOHMMYIYSQ-HSZRJFAPSA-N 0 0 479.049 6.499 50 30 JKEARN Cc1ccc(CSc2nc3n(n2)[C@@H](c2ccc(F)cc2)C2C(=O)CC(C)(C)CC2=N3)c(C)c1 ZINC000020850659 524650404 /nfs/dbraw/zinc/65/04/04/524650404.db2.gz VHLUCDYLZLGIOQ-QHCPKHFHSA-N 0 0 462.594 5.984 50 30 JKEARN Cc1cccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)c1 ZINC000002544454 524666248 /nfs/dbraw/zinc/66/62/48/524666248.db2.gz UFVRXPQYLXYDIR-DHRITJCHSA-N 0 0 458.370 5.842 50 30 JKEARN Cc1cccc(NC2=C(C(=O)c3cccs3)[C@@H](c3ccccc3)N(c3ccccc3)C2=O)c1 ZINC000003623508 524668585 /nfs/dbraw/zinc/66/85/85/524668585.db2.gz TYLSUDACDAAWKO-AREMUKBSSA-N 0 0 450.563 6.394 50 30 JKEARN Cc1cccc(NC2=C(C(=O)c3cccs3)[C@H](c3ccccc3)N(c3ccccc3)C2=O)c1 ZINC000003623512 524668882 /nfs/dbraw/zinc/66/88/82/524668882.db2.gz TYLSUDACDAAWKO-SANMLTNESA-N 0 0 450.563 6.394 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3ccccc3C(F)(F)F)nc(NCc3ccco3)n2)cc1 ZINC000015162312 524720186 /nfs/dbraw/zinc/72/01/86/524720186.db2.gz IWYFOHZFPVTCPJ-XODNFHPESA-N 0 0 483.454 5.294 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4cccs4)nc4onc(-c5ccccc5)c43)sc2C1 ZINC000013641408 524721271 /nfs/dbraw/zinc/72/12/71/524721271.db2.gz VIEYFJYZLGSPQI-OAHLLOKOSA-N 0 0 496.617 6.929 50 30 JKEARN COc1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Oc2cc(Cl)ccc2Cl)c1 ZINC000003671101 524723345 /nfs/dbraw/zinc/72/33/45/524723345.db2.gz SUPWJJAUSYWYHY-LUOAPIJWSA-N 0 0 456.247 7.269 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccc(F)cc2)=C(C)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000012416379 524743084 /nfs/dbraw/zinc/74/30/84/524743084.db2.gz ACONRQISCWNJEC-WGDIFIGCSA-N 0 0 488.584 5.896 50 30 JKEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000009232536 524747336 /nfs/dbraw/zinc/74/73/36/524747336.db2.gz NHRNFWHPVKLWEZ-HSZRJFAPSA-N 0 0 488.540 5.844 50 30 JKEARN COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Nc1ccc(C)cc1 ZINC000009264196 524747674 /nfs/dbraw/zinc/74/76/74/524747674.db2.gz YNXKPVZLZIXFSJ-HHHXNRCGSA-N 0 0 453.542 6.216 50 30 JKEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCc3ccc(C)cc3)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000016807396 524763893 /nfs/dbraw/zinc/76/38/93/524763893.db2.gz GMRYHXSUWPXING-QFIPXVFZSA-N 0 0 487.625 5.580 50 30 JKEARN Cc1cccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@@H]4c2ccccc2)c1C ZINC000002234700 524767773 /nfs/dbraw/zinc/76/77/73/524767773.db2.gz HJHCBYFJLGIWKU-DEOSSOPVSA-N 0 0 480.568 5.488 50 30 JKEARN Cc1cccc(OP(=O)(N=NCc2ccc([N+](=O)[O-])cc2)Oc2cccc(C)c2C)c1C ZINC000012462922 524768900 /nfs/dbraw/zinc/76/89/00/524768900.db2.gz PBHVUDUUEWDWQR-BUVRLJJBSA-N 0 0 453.435 6.018 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccc(F)cc2F)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000010013507 524801647 /nfs/dbraw/zinc/80/16/47/524801647.db2.gz TZUXUEZXMKINLA-QHCPKHFHSA-N 0 0 452.501 5.216 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000009008450 524802502 /nfs/dbraw/zinc/80/25/02/524802502.db2.gz OKGOUJRLVLCCCO-QFIPXVFZSA-N 0 0 474.513 5.535 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1nc2c(cc(C)cc2C)s1 ZINC000009232541 524802650 /nfs/dbraw/zinc/80/26/50/524802650.db2.gz NHRNFWHPVKLWEZ-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN COc1ccc(OC)c(/C=N/c2sc3c(c2C(=O)Nc2ccccc2C)CC[C@H](C(C)(C)C)C3)c1 ZINC000015946455 524803310 /nfs/dbraw/zinc/80/33/10/524803310.db2.gz KOCSZRXMZBIFHU-SOTNGODCSA-N 0 0 490.669 7.228 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SCc3ccccc3C)nn21 ZINC000020850932 524804917 /nfs/dbraw/zinc/80/49/17/524804917.db2.gz XAWOEWAXSSHELQ-QHCPKHFHSA-N 0 0 460.603 5.546 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC ZINC000013568645 524806063 /nfs/dbraw/zinc/80/60/63/524806063.db2.gz JJIQQWHXLJHAQO-CRYYWNKWSA-N 0 0 456.542 5.692 50 30 JKEARN COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1c(Cl)cccc1Cl ZINC000013858371 524854394 /nfs/dbraw/zinc/85/43/94/524854394.db2.gz KKPWAHLKJWYTRW-UHFFFAOYSA-N 0 0 464.280 5.218 50 30 JKEARN COc1ccc(OC)c(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c1 ZINC000021356047 524859789 /nfs/dbraw/zinc/85/97/89/524859789.db2.gz APPBMHUXVOLPMG-VWLOTQADSA-N 0 0 475.570 5.978 50 30 JKEARN Cc1cc(Cl)ccc1/N=C1/N=C(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21 ZINC000003529882 524878755 /nfs/dbraw/zinc/87/87/55/524878755.db2.gz YUZDZDCMHYZQTM-UHFFFAOYSA-N 0 0 456.855 6.327 50 30 JKEARN Cc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000012462756 524887742 /nfs/dbraw/zinc/88/77/42/524887742.db2.gz FUIZVHNIOPFDOC-OAQYLSRUSA-N 0 0 472.654 6.751 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000001183907 524888724 /nfs/dbraw/zinc/88/87/24/524888724.db2.gz JUGMOJUSEPIIQE-MRDQGFSESA-N 0 0 493.625 5.613 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000010013474 524889830 /nfs/dbraw/zinc/88/98/30/524889830.db2.gz XMOYVYYWWOJPOP-XMMPIXPASA-N 0 0 464.537 5.086 50 30 JKEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(F)ccc2F)c1 ZINC000016447522 524890872 /nfs/dbraw/zinc/89/08/72/524890872.db2.gz FJLRUXSSTBNVPZ-KUNJGFBQSA-N 0 0 462.496 5.962 50 30 JKEARN Cc1cc(Cl)ccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021721968 524892214 /nfs/dbraw/zinc/89/22/14/524892214.db2.gz DPVRHCWLKTZOSS-SANMLTNESA-N 0 0 461.949 5.860 50 30 JKEARN COc1ccc(OC)c([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1 ZINC000001429726 524894211 /nfs/dbraw/zinc/89/42/11/524894211.db2.gz ONUDJIKSTWQXKF-FQEVSTJZSA-N 0 0 490.625 5.824 50 30 JKEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1 ZINC000002624190 524898045 /nfs/dbraw/zinc/89/80/45/524898045.db2.gz KDHZUAJRLOORAP-UHFFFAOYSA-N 0 0 471.561 5.421 50 30 JKEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(Cl)c2)c1 ZINC000009547023 524911367 /nfs/dbraw/zinc/91/13/67/524911367.db2.gz UAUKBKCJISMCCU-CMJOXMDJSA-N 0 0 450.922 5.612 50 30 JKEARN Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1C ZINC000009775615 524933852 /nfs/dbraw/zinc/93/38/52/524933852.db2.gz AZOIESXSBNNFHE-UHFFFAOYSA-N 0 0 459.655 7.255 50 30 JKEARN Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cccc(Cl)c3)C3=C2CC(C)(C)CC3=O)cc1C ZINC000009775636 524934830 /nfs/dbraw/zinc/93/48/30/524934830.db2.gz ABFMTGFWDNWHMU-UHFFFAOYSA-N 0 0 488.071 7.847 50 30 JKEARN Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccccc3O)C3=C2CC(C)(C)CC3=O)cc1 ZINC000009680431 524935425 /nfs/dbraw/zinc/93/54/25/524935425.db2.gz BICPGSJGSYYISB-UHFFFAOYSA-N 0 0 455.598 6.591 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(F)cc5s4)[C@@H]3c3ccccc3)ccc2O1 ZINC000009373737 524977138 /nfs/dbraw/zinc/97/71/38/524977138.db2.gz JZQVCGZPFZSDQL-LFVRLGFBSA-N 0 0 486.524 5.542 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000009123782 524980363 /nfs/dbraw/zinc/98/03/63/524980363.db2.gz JPTIBPJAVQXKAX-NYHFZMIOSA-N 0 0 474.582 5.547 50 30 JKEARN COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3Cl)cc2[N+](=O)[O-])cc1 ZINC000015979806 524991548 /nfs/dbraw/zinc/99/15/48/524991548.db2.gz YLGUCDKNMOQDSS-WTDSWWLTSA-N 0 0 478.715 7.252 50 30 JKEARN Cc1cccc2oc(-c3ccc(/N=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4)cc3)nc21 ZINC000012462989 524994833 /nfs/dbraw/zinc/99/48/33/524994833.db2.gz NAIXCUMAALZHJI-LQKURTRISA-N 0 0 494.463 7.163 50 30 JKEARN Cc1ccccc1-c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc2n1 ZINC000002751582 525001045 /nfs/dbraw/zinc/00/10/45/525001045.db2.gz WDKNDKPUTGNSEI-IBGZPJMESA-N 0 0 479.649 7.547 50 30 JKEARN COc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)cc1 ZINC000022748094 525018561 /nfs/dbraw/zinc/01/85/61/525018561.db2.gz OJUFEMWRGXKGOS-RMORIDSASA-N 0 0 489.764 5.140 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000016293769 525019756 /nfs/dbraw/zinc/01/97/56/525019756.db2.gz OEHXTJOFLMLLCM-QHCPKHFHSA-N 0 0 479.418 6.000 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000016293740 525020620 /nfs/dbraw/zinc/02/06/20/525020620.db2.gz BXNIPQMSGDYRKR-HSZRJFAPSA-N 0 0 468.519 6.257 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000016293768 525021325 /nfs/dbraw/zinc/02/13/25/525021325.db2.gz OEHXTJOFLMLLCM-HSZRJFAPSA-N 0 0 479.418 6.000 50 30 JKEARN Cc1ccc(NC(=O)CC(C#N)(CC(=O)Nc2ccc(C)cc2)c2nc3ccccc3s2)cc1 ZINC000003299670 525031812 /nfs/dbraw/zinc/03/18/12/525031812.db2.gz BQUCIJHLMSNLSJ-UHFFFAOYSA-N 0 0 468.582 5.732 50 30 JKEARN Cc1cc(N)c(-n2c(-c3ccccc3)cc(C3C(=O)CC(C)(C)CC3=O)c2-c2ccccc2)cc1C ZINC000009076141 525033197 /nfs/dbraw/zinc/03/31/97/525033197.db2.gz URUOPEOROPEFAH-UHFFFAOYSA-N 0 0 476.620 7.669 50 30 JKEARN Cc1ccccc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1c1ccc(F)cc1 ZINC000004106168 525042538 /nfs/dbraw/zinc/04/25/38/525042538.db2.gz VSQYYJHHIJMIEU-RMEKRLHFSA-N 0 0 482.005 6.966 50 30 JKEARN Cc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)c(C)c1 ZINC000021722032 525060493 /nfs/dbraw/zinc/06/04/93/525060493.db2.gz PWUONEMRVVECJG-MHZLTWQESA-N 0 0 457.599 5.984 50 30 JKEARN Cc1ccccc1C(=O)Nc1c(C#N)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1 ZINC000008781755 525062535 /nfs/dbraw/zinc/06/25/35/525062535.db2.gz OJLBRMIDNJUJCQ-UHFFFAOYSA-N 0 0 467.572 7.303 50 30 JKEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3ccc(Br)cc3)ccc2C1=O ZINC000002213357 525064199 /nfs/dbraw/zinc/06/41/99/525064199.db2.gz DTLQSGBOERRHFO-UOKWBDCBSA-N 0 0 475.338 6.352 50 30 JKEARN Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N/c2ccccc2)N(Cc2cccnc2)C1=O ZINC000018167765 525082026 /nfs/dbraw/zinc/08/20/26/525082026.db2.gz QKGNRCWCYGMIIN-BDXOCSITSA-N 0 0 470.598 5.031 50 30 JKEARN C[C@H](NC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1)c1ccccc1 ZINC000002196514 525126625 /nfs/dbraw/zinc/12/66/25/525126625.db2.gz XZPOCNBVUOKVHZ-NVQXNPDNSA-N 0 0 489.623 5.573 50 30 JKEARN Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)no1 ZINC000021722614 525144572 /nfs/dbraw/zinc/14/45/72/525144572.db2.gz ISAPJSQOJQRACE-SANMLTNESA-N 0 0 456.546 5.238 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2cccs2)cc1C ZINC000021722241 525149172 /nfs/dbraw/zinc/14/91/72/525149172.db2.gz QKOFAMIVQNCZDE-AREMUKBSSA-N 0 0 471.626 7.213 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)cc1C ZINC000021722194 525149499 /nfs/dbraw/zinc/14/94/99/525149499.db2.gz YXSWYVOGJLOLOI-SANMLTNESA-N 0 0 455.558 6.745 50 30 JKEARN Cc1ccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c(Cl)c1 ZINC000021722348 525152140 /nfs/dbraw/zinc/15/21/40/525152140.db2.gz UBRILRKNLKYXEU-XMMPIXPASA-N 0 0 463.990 6.922 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000009354215 525172530 /nfs/dbraw/zinc/17/25/30/525172530.db2.gz FTFXSIQHRNDJJP-HHHXNRCGSA-N 0 0 491.547 5.143 50 30 JKEARN Cc1ccccc1COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1 ZINC000009359394 525173429 /nfs/dbraw/zinc/17/34/29/525173429.db2.gz DTTBTDCFUDTLRZ-SANMLTNESA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccccc1COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000013654173 525175791 /nfs/dbraw/zinc/17/57/91/525175791.db2.gz FJAZQJNVXFLDPH-RMORIDSASA-N 0 0 479.326 5.819 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C1C(=O)CCCC1=N2 ZINC000009856521 525184871 /nfs/dbraw/zinc/18/48/71/525184871.db2.gz AGKOJFVOHKDBAK-OAQYLSRUSA-N 0 0 481.419 5.663 50 30 JKEARN Cc1ccccc1Cn1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 ZINC000020418679 525211087 /nfs/dbraw/zinc/21/10/87/525211087.db2.gz JMRKSMBEULSVLU-OGLMXYFKSA-N 0 0 459.615 5.608 50 30 JKEARN COc1ccc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000009015433 525216231 /nfs/dbraw/zinc/21/62/31/525216231.db2.gz GMIGTVLVWSCDQC-FXXWNWNUSA-N 0 0 455.510 5.195 50 30 biogenic JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019535396 525219309 /nfs/dbraw/zinc/21/93/09/525219309.db2.gz DVIHYYGAXGVADV-XMMPIXPASA-N 0 0 453.579 5.184 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000019867213 525219400 /nfs/dbraw/zinc/21/94/00/525219400.db2.gz VHLSHOHKYXNTAS-RXFWQSSRSA-N 0 0 461.558 5.017 50 30 JKEARN Cc1ccccc1N1C(=O)C(=O)C(=C(O)C=Cc2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000022185135 525220878 /nfs/dbraw/zinc/22/08/78/525220878.db2.gz ZJOFYPMVDCVIQT-JOPVOSQUSA-N 0 0 474.354 5.940 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC ZINC000009272726 525223494 /nfs/dbraw/zinc/22/34/94/525223494.db2.gz YZGLTOYSCZEAIO-HSZRJFAPSA-N 0 0 463.917 5.449 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC ZINC000009731832 525225852 /nfs/dbraw/zinc/22/58/52/525225852.db2.gz MWSPJGAPHSSKDW-JOCHJYFZSA-N 0 0 464.953 5.274 50 30 JKEARN COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OC ZINC000009861355 525226162 /nfs/dbraw/zinc/22/61/62/525226162.db2.gz YZXCDKFJMSXGIH-HHHXNRCGSA-N 0 0 454.526 5.525 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccc(Cl)cc4)nn32)cc1OC ZINC000009597295 525226677 /nfs/dbraw/zinc/22/66/77/525226677.db2.gz JDBPGEWBIBZYIO-JOCHJYFZSA-N 0 0 482.993 5.263 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NC[C@H]2CCCO2)cc1 ZINC000021722153 525226948 /nfs/dbraw/zinc/22/69/48/525226948.db2.gz BNJUPLSZPTWGJV-FQRUVTKNSA-N 0 0 475.589 5.200 50 30 JKEARN COc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 ZINC000010075331 525228831 /nfs/dbraw/zinc/22/88/31/525228831.db2.gz IZFNPODHYWCNLN-CBZJRKILSA-N 0 0 456.517 5.901 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(Br)c3)c3nc4ccccc4nc32)cc1 ZINC000002438616 525228886 /nfs/dbraw/zinc/22/88/86/525228886.db2.gz ZBJZESQWUUIADM-CCVNUDIWSA-N 0 0 499.372 5.372 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)CC(C)C)cc1 ZINC000021722441 525229104 /nfs/dbraw/zinc/22/91/04/525229104.db2.gz BWEGKMYSVGLNMK-AFJIDDCJSA-N 0 0 470.569 6.235 50 30 JKEARN COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2CCc2ccccc2)cc1 ZINC000009553506 525229141 /nfs/dbraw/zinc/22/91/41/525229141.db2.gz XKWWJAXGRWBNNX-NRUKRWIHSA-N 0 0 490.603 6.905 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccccc3c2=O)cc1 ZINC000000812878 525230587 /nfs/dbraw/zinc/23/05/87/525230587.db2.gz KFKSXBDXVHNGBS-XDBZFTIUSA-N 0 0 464.521 5.781 50 30 biogenic JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2sccc2C)cc1 ZINC000016265960 525231324 /nfs/dbraw/zinc/23/13/24/525231324.db2.gz XLKUEBKIOXSQHT-SIBVEZHUSA-N 0 0 485.609 5.460 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)ccc2F)cc1 ZINC000016426574 525231434 /nfs/dbraw/zinc/23/14/34/525231434.db2.gz PJGQWASYXLLCFD-YHAMSUFESA-N 0 0 493.376 6.576 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@H]3c3cccc(F)c3)C2)cc1 ZINC000009273066 525231459 /nfs/dbraw/zinc/23/14/59/525231459.db2.gz QSENQZLEFIHMDS-LGGPFLRQSA-N 0 0 482.555 6.145 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC(C)C)cc1 ZINC000000666826 525231770 /nfs/dbraw/zinc/23/17/70/525231770.db2.gz SJEVRCWITSAGFZ-RBTNQOKQSA-N 0 0 489.612 5.796 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccc(C(C)C)cc3)C2)cc1 ZINC000010035275 525232571 /nfs/dbraw/zinc/23/25/71/525232571.db2.gz JALIULDIYICLPU-FDDCHVKYSA-N 0 0 482.506 5.845 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccc(C(C)C)cc3)C2)cc1 ZINC000010035277 525232669 /nfs/dbraw/zinc/23/26/69/525232669.db2.gz JALIULDIYICLPU-MBSDFSHPSA-N 0 0 482.506 5.845 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3cccc(Cl)c3)C2)cc1 ZINC000009546500 525232734 /nfs/dbraw/zinc/23/27/34/525232734.db2.gz MKRFUQHDJLLBJJ-QYBDOPJKSA-N 0 0 455.945 6.114 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(SC)cc2)cc1OC ZINC000000812861 525233358 /nfs/dbraw/zinc/23/33/58/525233358.db2.gz YTUDGGDPIZUYGU-VKGTZQKMSA-N 0 0 472.610 6.405 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(C(C)C)cc2)cc1OC ZINC000028052667 525234903 /nfs/dbraw/zinc/23/49/03/525234903.db2.gz MIYPBIREAYVACR-FNZWTVRRSA-N 0 0 458.558 6.082 50 30 JKEARN Cc1ccccc1NC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000021355916 525252374 /nfs/dbraw/zinc/25/23/74/525252374.db2.gz YICYIGIBVDMSSG-RUZDIDTESA-N 0 0 457.599 6.905 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2\C(=O)N(Cc3ccccc3F)c3ccc(Br)cc32)cc1 ZINC000003044078 525265151 /nfs/dbraw/zinc/26/51/51/525265151.db2.gz BPQBTSXQJQMEPG-MEFGMAGPSA-N 0 0 497.393 5.134 50 30 JKEARN Cc1ccc(NC(=S)N/N=C2\C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)cc1C ZINC000003041205 525265340 /nfs/dbraw/zinc/26/53/40/525265340.db2.gz HISFXEBORGKBJQ-SLMZUGIISA-N 0 0 466.969 5.333 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC ZINC000004077726 525269605 /nfs/dbraw/zinc/26/96/05/525269605.db2.gz HIHNQKOFUMHHPW-CLYVBNDRSA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc([C@@H]2c3c(ccc4ccccc43)NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1OC ZINC000001445928 525280135 /nfs/dbraw/zinc/28/01/35/525280135.db2.gz BHCDBEFQUGWPLB-XHCCPWGMSA-N 0 0 451.522 6.408 50 30 JKEARN Cc1cc([O-])c(C[NH+]2CCCCCC2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000020646785 525315131 /nfs/dbraw/zinc/31/51/31/525315131.db2.gz AMXYZHRXYXGMNL-XKZIYDEJSA-N 0 0 482.374 6.202 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(Nc3ccc(C)cc3)n2)cc1 ZINC000012285271 525327730 /nfs/dbraw/zinc/32/77/30/525327730.db2.gz WXDZZHCPBRUSNI-MFKUBSTISA-N 0 0 454.494 5.330 50 30 JKEARN Cc1ccc(Nc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1C ZINC000003339882 525329398 /nfs/dbraw/zinc/32/93/98/525329398.db2.gz HNGOPKVQBBUAPM-JOCHJYFZSA-N 0 0 462.962 5.682 50 30 JKEARN Cc1cc(O)cc(O)c1/C=N/c1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000001054846 525334812 /nfs/dbraw/zinc/33/48/12/525334812.db2.gz ACVAJLMDSYGKCK-FOKLQQMPSA-N 0 0 470.266 5.570 50 30 JKEARN COc1ccc([C@H](CC(=O)c2ccc3ccccc3c2)[C@H](C#N)c2c(Cl)cccc2Cl)cc1 ZINC000004546624 525346091 /nfs/dbraw/zinc/34/60/91/525346091.db2.gz PFIWTYNMAXZESF-ZEQRLZLVSA-N 0 0 474.387 7.819 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000010013765 525385370 /nfs/dbraw/zinc/38/53/70/525385370.db2.gz AXFNPONGXZJABY-KMRXNPHXSA-N 0 0 482.555 5.835 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000019798247 525385426 /nfs/dbraw/zinc/38/54/26/525385426.db2.gz KXJXIBGCYRNHSK-KMRXNPHXSA-N 0 0 487.596 5.551 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000009271315 525392566 /nfs/dbraw/zinc/39/25/66/525392566.db2.gz KKEBYUIQEIMIIP-QFIPXVFZSA-N 0 0 490.537 5.306 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(C)C)cc1 ZINC000021722435 525394385 /nfs/dbraw/zinc/39/43/85/525394385.db2.gz HLZQMRKTCBLBOV-WINIVTDRSA-N 0 0 456.542 5.845 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000018178645 525394821 /nfs/dbraw/zinc/39/48/21/525394821.db2.gz JAYOIJZNJHJHCR-NGOKVRLYSA-N 0 0 472.972 6.269 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4ccccc4C)nn32)cc1 ZINC000009597519 525394865 /nfs/dbraw/zinc/39/48/65/525394865.db2.gz PVYHLQQJRQTBHG-QHCPKHFHSA-N 0 0 460.603 5.546 50 30 JKEARN COc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3ccccc3N2C(=O)c2ccc(F)cc2)cc1 ZINC000010075322 525394877 /nfs/dbraw/zinc/39/48/77/525394877.db2.gz IZFNPODHYWCNLN-SOKVYYICSA-N 0 0 456.517 5.901 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@@H]3c2cccs2)cc1 ZINC000018084763 525396291 /nfs/dbraw/zinc/39/62/91/525396291.db2.gz MYPHITKDWUVLHC-WINIVTDRSA-N 0 0 485.609 5.460 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2sccc2C)cc1 ZINC000016265964 525396915 /nfs/dbraw/zinc/39/69/15/525396915.db2.gz XLKUEBKIOXSQHT-BCHFMIIMSA-N 0 0 485.609 5.460 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000000681844 525397959 /nfs/dbraw/zinc/39/79/59/525397959.db2.gz YSUWCPMPMHZNAB-OLILMLBXSA-N 0 0 484.552 5.609 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc3c(cc2Cl)OCO3)cc1 ZINC000000808760 525397986 /nfs/dbraw/zinc/39/79/86/525397986.db2.gz DNJSOFUUTTWBAD-CHAGWJKLSA-N 0 0 474.944 6.057 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000009058959 525398098 /nfs/dbraw/zinc/39/80/98/525398098.db2.gz CUIQSYULMXNJDN-DFXYEROKSA-N 0 0 498.579 5.633 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(OC)c2OC)cc1OC ZINC000000812909 525398439 /nfs/dbraw/zinc/39/84/39/525398439.db2.gz NKQSOOLNQUGKHI-KWMCUTETSA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3ccccc3)C2)cc1OC ZINC000009546511 525399104 /nfs/dbraw/zinc/39/91/04/525399104.db2.gz MXYOQEIQLIQKRY-WINIVTDRSA-N 0 0 451.526 5.469 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3ccccc3OC)C2)cc1 ZINC000010035364 525399755 /nfs/dbraw/zinc/39/97/55/525399755.db2.gz RXFXFJYCOYHXQV-CLYVBNDRSA-N 0 0 451.526 5.469 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@@H]3c3ccccc3OC)C2)cc1 ZINC000010035368 525399899 /nfs/dbraw/zinc/39/98/99/525399899.db2.gz RXFXFJYCOYHXQV-DNOBIOAJSA-N 0 0 451.526 5.469 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc5ccccc5n4[C@H]3c3cccc(Cl)c3)C2)cc1 ZINC000009546499 525400315 /nfs/dbraw/zinc/40/03/15/525400315.db2.gz MKRFUQHDJLLBJJ-DWXRJYCRSA-N 0 0 455.945 6.114 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Br)cc2)cc1OC ZINC000028052579 525401550 /nfs/dbraw/zinc/40/15/50/525401550.db2.gz OJAFZBLKUKUHIF-WAIKUNEKSA-N 0 0 495.373 5.721 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(Cl)cc2)cc1OC ZINC000028052557 525401582 /nfs/dbraw/zinc/40/15/82/525401582.db2.gz VGZPZNNPSLIQAH-MWTRTKDXSA-N 0 0 450.922 5.612 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(Br)cc2)cc1 ZINC000021660431 525401795 /nfs/dbraw/zinc/40/17/95/525401795.db2.gz JUNVUPIEMCTEHQ-OPAMFIHVSA-N 0 0 465.347 5.712 50 30 JKEARN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(CCC#N)c4)cc3N2)cc1OC ZINC000003012428 525422348 /nfs/dbraw/zinc/42/23/48/525422348.db2.gz NMCWCLNXBZTWRF-GCJKJVERSA-N 0 0 499.493 5.269 50 30 JKEARN COc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000009246762 525429715 /nfs/dbraw/zinc/42/97/15/525429715.db2.gz QFERXTTZTIKPGK-AREMUKBSSA-N 0 0 484.552 5.529 50 30 JKEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000003941614 525432867 /nfs/dbraw/zinc/43/28/67/525432867.db2.gz BKUOGLLIOHWALK-CVKSISIWSA-N 0 0 479.504 5.503 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5ccc(F)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000009215746 525440269 /nfs/dbraw/zinc/44/02/69/525440269.db2.gz YYYLIQYSGCRTEU-OAQYLSRUSA-N 0 0 470.504 5.107 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5ccc(C)cc5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002403053 525441380 /nfs/dbraw/zinc/44/13/80/525441380.db2.gz PLIJTFIIBZUCAG-JOCHJYFZSA-N 0 0 466.541 5.276 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000009288720 525444884 /nfs/dbraw/zinc/44/48/84/525444884.db2.gz BQNHKQBKSGHMEW-VGSWGCGISA-N 0 0 496.369 6.088 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1c(F)cccc1Cl ZINC000002865371 525445500 /nfs/dbraw/zinc/44/55/00/525445500.db2.gz WQRITZGANVCGCL-SFHVURJKSA-N 0 0 461.751 6.931 50 30 JKEARN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Cc1c(Cl)cccc1Cl ZINC000003418993 525502243 /nfs/dbraw/zinc/50/22/43/525502243.db2.gz XBOKTLFROJQOCZ-GOSISDBHSA-N 0 0 478.206 7.445 50 30 JKEARN Cc1c(/C(CSc2ccc(Cl)cc2)=N/OCc2ccc(C(F)(F)F)cc2)sc2ncnn12 ZINC000012338627 525512245 /nfs/dbraw/zinc/51/22/45/525512245.db2.gz ZZRWUGCZTLVMIP-MTDXEUNCSA-N 0 0 496.967 6.485 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C\C(Cl)=C(Sc2ccccc2)Sc2ccccc2)cc1 ZINC000033155129 525515601 /nfs/dbraw/zinc/51/56/01/525515601.db2.gz XBLALUIZAUNYRL-JLPGSUDCSA-N 0 0 475.060 6.252 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccc(C(C)(C)C)cc3)ccc2O1 ZINC000035520526 525519152 /nfs/dbraw/zinc/51/91/52/525519152.db2.gz MTIZIQGOPPLCMG-MCCOCYNGSA-N 0 0 475.585 5.065 50 30 JKEARN Cc1c(/C=C2/S/C(=N/c3ccc(C)cc3)N(C)C2=O)c2ccccc2n1Cc1ccc(F)cc1 ZINC000012467405 525520342 /nfs/dbraw/zinc/52/03/42/525520342.db2.gz JCQHLHOCKCBCTB-KBCCKEIDSA-N 0 0 469.585 6.679 50 30 JKEARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)o1 ZINC000009259089 525558647 /nfs/dbraw/zinc/55/86/47/525558647.db2.gz LPWRDQYRWVKMMR-VCHYOVAHSA-N 0 0 474.325 6.362 50 30 JKEARN Cc1ccc(S(=O)(=O)N2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2cccs2)cc1C ZINC000021356363 525562222 /nfs/dbraw/zinc/56/22/22/525562222.db2.gz CZHFMWUFRRJDQT-VWLOTQADSA-N 0 0 464.612 5.734 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C1=O)cn2C ZINC000009423957 525599896 /nfs/dbraw/zinc/59/98/96/525599896.db2.gz ZMXSIINLCWASSN-RPPGKUMJSA-N 0 0 485.492 5.040 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4c(Cl)cccc4Cl)c3C)C1=O)cn2C ZINC000009421879 525600038 /nfs/dbraw/zinc/60/00/38/525600038.db2.gz HUZZVDCDICRUNN-OPEKNORGSA-N 0 0 494.374 6.997 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4cccc(OC)c4)c3C)C1=O)cn2C ZINC000028182700 525600830 /nfs/dbraw/zinc/60/08/30/525600830.db2.gz GGQLUMVTMPADPL-ZMFRSBBQSA-N 0 0 455.510 5.699 50 30 JKEARN COc1ccc2c(c1)oc1c2c(C#N)c(N)c(C#N)c1-c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 ZINC000027023143 525608860 /nfs/dbraw/zinc/60/88/60/525608860.db2.gz DEAUWEPRHRLOQS-UHFFFAOYSA-N 0 0 495.542 6.748 50 30 JKEARN COc1ccc2cc(C(=O)[C@H](C)/C=N/OCc3c(Cl)cccc3Cl)ccc2c1Br ZINC000012351415 525622419 /nfs/dbraw/zinc/62/24/19/525622419.db2.gz LBCQPLNIRIWKRJ-LGXUHMPSSA-N 0 0 495.200 6.939 50 30 JKEARN COc1ccc2cc(C(=O)[C@H](C)/C=N/OCc3ccc(Cl)cc3Cl)ccc2c1Br ZINC000012351423 525622582 /nfs/dbraw/zinc/62/25/82/525622582.db2.gz IMZCQQOLZCPSHC-LGXUHMPSSA-N 0 0 495.200 6.939 50 30 JKEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2Cl)C3=O)cc1 ZINC000009420093 525626274 /nfs/dbraw/zinc/62/62/74/525626274.db2.gz GBYZTMUQUJPIRC-FBHDLOMBSA-N 0 0 461.322 5.686 50 30 JKEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2SCc2cccc3ccccc32)cc1 ZINC000003355877 525627152 /nfs/dbraw/zinc/62/71/52/525627152.db2.gz ALAFRKYPNHMSHB-AREMUKBSSA-N 0 0 495.629 6.422 50 30 JKEARN Cc1ccc(SC2=C/C(=N\S(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000008439132 525643997 /nfs/dbraw/zinc/64/39/97/525643997.db2.gz KWPOCISKXIYMMU-SOYKGTTHSA-N 0 0 461.608 6.169 50 30 JKEARN Cc1c(C(=O)O/N=C/c2ccc(Cl)cc2Cl)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000002157525 525668028 /nfs/dbraw/zinc/66/80/28/525668028.db2.gz NZEYIHBZXBLIIY-NUGSKGIGSA-N 0 0 465.749 5.917 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000009176616 525669008 /nfs/dbraw/zinc/66/90/08/525669008.db2.gz SQBUVTBUZMTMPE-JOCHJYFZSA-N 0 0 490.968 6.050 50 30 JKEARN COc1ccc2nc(N3C(=O)C(=O)C(=C(O)C=Cc4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000016736926 525669063 /nfs/dbraw/zinc/66/90/63/525669063.db2.gz LMGWPAOMKJKMSX-MYILAFDMSA-N 0 0 498.560 5.496 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000009066900 525669365 /nfs/dbraw/zinc/66/93/65/525669365.db2.gz XXLTUAOBZDKHKL-JOCHJYFZSA-N 0 0 472.522 5.096 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009271359 525669744 /nfs/dbraw/zinc/66/97/44/525669744.db2.gz XBWMUQCSYXCPFX-JOCHJYFZSA-N 0 0 490.606 6.273 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccccc3F)sc2c1 ZINC000009271596 525670169 /nfs/dbraw/zinc/67/01/69/525670169.db2.gz LKWYKOLWNQHKBL-OAQYLSRUSA-N 0 0 460.486 5.227 50 30 JKEARN Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(-c4ccccc4)cc3)cc2[N+](=O)[O-])cc1 ZINC000015979102 525670672 /nfs/dbraw/zinc/67/06/72/525670672.db2.gz PKXKNAIVHQFTEG-RQZCQDPDSA-N 0 0 451.547 7.618 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000009122844 525671114 /nfs/dbraw/zinc/67/11/14/525671114.db2.gz VMRGRZISMHMMJA-FQEVSTJZSA-N 0 0 478.551 5.158 50 30 JKEARN Cc1ccc(Sc2nc3ccccc3cc2/C=N\c2ccc(I)cc2)cc1 ZINC000016667617 525673191 /nfs/dbraw/zinc/67/31/91/525673191.db2.gz JUYOOIXETTYEGR-MYYYXRDXSA-N 0 0 480.374 7.050 50 30 JKEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000018179036 525674917 /nfs/dbraw/zinc/67/49/17/525674917.db2.gz FXSPQBKMVCLQSK-JOCHJYFZSA-N 0 0 480.952 5.194 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000009270545 525697721 /nfs/dbraw/zinc/69/77/21/525697721.db2.gz WIJOCPXKDWHQKL-HSZRJFAPSA-N 0 0 486.593 6.587 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000009046742 525697914 /nfs/dbraw/zinc/69/79/14/525697914.db2.gz KSGDFDABZSRQKG-JOCHJYFZSA-N 0 0 492.959 6.489 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(Cl)c3)nc2c(C)c1 ZINC000009173278 525697992 /nfs/dbraw/zinc/69/79/92/525697992.db2.gz NEDUCURKJHYMDL-HXUWFJFHSA-N 0 0 480.998 6.411 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(F)c3)nc2c(C)c1 ZINC000009232778 525698417 /nfs/dbraw/zinc/69/84/17/525698417.db2.gz QRFGKBKKCPYCSX-HXUWFJFHSA-N 0 0 464.543 5.897 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)C)cc3)nc2c(C)c1 ZINC000009271390 525698621 /nfs/dbraw/zinc/69/86/21/525698621.db2.gz IXJADCHFCOMILK-QHCPKHFHSA-N 0 0 472.566 6.412 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3F)nc2c(C)c1 ZINC000009041915 525698999 /nfs/dbraw/zinc/69/89/99/525698999.db2.gz HUEMLMOFPMQMBX-JOCHJYFZSA-N 0 0 492.959 6.489 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)nc2c(C)c1 ZINC000009065614 525699486 /nfs/dbraw/zinc/69/94/86/525699486.db2.gz WTAIAHGODQPILJ-JOCHJYFZSA-N 0 0 476.504 5.974 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccccc3)nc2c(C)c1 ZINC000009358417 525699582 /nfs/dbraw/zinc/69/95/82/525699582.db2.gz USPKPWHNXGSUBC-NSYGIPOTSA-N 0 0 496.588 6.019 50 30 JKEARN Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009597264 525709756 /nfs/dbraw/zinc/70/97/56/525709756.db2.gz BZYMRBKAEZZGHX-FQEVSTJZSA-N 0 0 462.391 6.348 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000006246076 525713678 /nfs/dbraw/zinc/71/36/78/525713678.db2.gz QWRRQFAEZPHBCE-UHFFFAOYSA-N 0 0 483.080 8.839 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1 ZINC000006246518 525714476 /nfs/dbraw/zinc/71/44/76/525714476.db2.gz YIMYGPSTVIJBPX-UHFFFAOYSA-N 0 0 484.024 7.288 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1 ZINC000008441524 525714631 /nfs/dbraw/zinc/71/46/31/525714631.db2.gz AUUHDACGEDVRFJ-UHFFFAOYSA-N 0 0 453.542 6.466 50 30 JKEARN Cc1ccc(-c2cc(/N=C/c3ccc(OCc4ccc(F)cc4)cc3)n(-c3ccccc3)n2)cc1 ZINC000009553934 525715459 /nfs/dbraw/zinc/71/54/59/525715459.db2.gz NQDMSNKUPNZQBM-UZWMFBFFSA-N 0 0 461.540 7.316 50 30 JKEARN Cc1ccc(-c2cc(/C=C/c3ccccc3OC(F)F)c(C#N)c3nc4ccccc4n32)cc1C ZINC000025395870 525716648 /nfs/dbraw/zinc/71/66/48/525716648.db2.gz AZCNASIYRIMYMB-BUHFOSPRSA-N 0 0 465.503 7.415 50 30 JKEARN Cc1ccc(-c2cc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c3ccccc3n2)c(C)c1 ZINC000015280165 525730234 /nfs/dbraw/zinc/73/02/34/525730234.db2.gz HACUWYMGHSWPGP-UHFFFAOYSA-N 0 0 481.527 5.761 50 30 JKEARN Cc1c(Cl)cccc1-n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000003235172 525750288 /nfs/dbraw/zinc/75/02/88/525750288.db2.gz LQGAQHOFRPUVLD-UHFFFAOYSA-N 0 0 489.000 5.387 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1OC ZINC000009281721 525768344 /nfs/dbraw/zinc/76/83/44/525768344.db2.gz LKYWBSKOSJTADL-UUYOSTAYSA-N 0 0 467.315 5.662 50 30 JKEARN COc1cccc(/C=C2\S/C(=N\c3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c1O ZINC000002073590 525769699 /nfs/dbraw/zinc/76/96/99/525769699.db2.gz KEKPEABUCGGNJO-RFPIQIMSSA-N 0 0 458.583 6.443 50 30 JKEARN COc1cccc(/C=N/Nc2ncc(-c3cc4cc(Br)ccc4oc3=O)s2)c1 ZINC000012285248 525772373 /nfs/dbraw/zinc/77/23/73/525772373.db2.gz MQEYDPXPGHURIK-AUEPDCJTSA-N 0 0 456.321 5.134 50 30 JKEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cccc(Br)c2)c1 ZINC000032943496 525781463 /nfs/dbraw/zinc/78/14/63/525781463.db2.gz ZPRMCNJNBVHZKB-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 biogenic JKEARN Cc1ccc(-c2csc(N=NCc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1 ZINC000009925850 525781810 /nfs/dbraw/zinc/78/18/10/525781810.db2.gz HBCYPERGTPVMTF-MFKUBSTISA-N 0 0 463.584 5.641 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OC)c(COc3ccccc3)c2)c1 ZINC000020606408 525782593 /nfs/dbraw/zinc/78/25/93/525782593.db2.gz GNJQUSCHCDGNGC-SANMLTNESA-N 0 0 485.536 5.024 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)c1 ZINC000009411233 525784778 /nfs/dbraw/zinc/78/47/78/525784778.db2.gz GYCVKUXKJSLRHP-HSZRJFAPSA-N 0 0 488.540 5.844 50 30 JKEARN Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2sc(NC(=O)c3ccccc3)nc2c1 ZINC000033116465 525785871 /nfs/dbraw/zinc/78/58/71/525785871.db2.gz XRJUGJZEKPRMPG-UHFFFAOYSA-N 0 0 457.964 5.695 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1[N+](=O)[O-] ZINC000015276852 525786957 /nfs/dbraw/zinc/78/69/57/525786957.db2.gz KCYJTVJYLCGTLG-UZUQRXQVSA-N 0 0 466.559 5.278 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000012447671 525788175 /nfs/dbraw/zinc/78/81/75/525788175.db2.gz WXRKRMYGHYULHA-NIYFSFCBSA-N 0 0 472.585 6.196 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000008424927 525788331 /nfs/dbraw/zinc/78/83/31/525788331.db2.gz PJOGJEMEZVEDPT-QDPGVEIFSA-N 0 0 455.598 6.233 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)s1 ZINC000009434521 525788625 /nfs/dbraw/zinc/78/86/25/525788625.db2.gz QGZCXRGPBHLBND-VOIUYBSRSA-N 0 0 453.629 5.965 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000012447669 525788650 /nfs/dbraw/zinc/78/86/50/525788650.db2.gz WXRKRMYGHYULHA-AFMDSPMNSA-N 0 0 472.585 6.196 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009380452 525789315 /nfs/dbraw/zinc/78/93/15/525789315.db2.gz YWYAIVQOKBROBH-AREMUKBSSA-N 0 0 470.569 5.512 50 30 JKEARN Cc1ccc(-c2n[nH]c3c2[C@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000009152909 525789374 /nfs/dbraw/zinc/78/93/74/525789374.db2.gz DHCQAVJXFGYASJ-HXUWFJFHSA-N 0 0 462.391 6.348 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000009374851 525790241 /nfs/dbraw/zinc/79/02/41/525790241.db2.gz CRZQSTLAJHEAAO-AREMUKBSSA-N 0 0 483.520 5.847 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000016742385 525790687 /nfs/dbraw/zinc/79/06/87/525790687.db2.gz UMSFUSMFPKCBNU-HHHXNRCGSA-N 0 0 494.547 5.649 50 30 JKEARN Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000021722125 525790836 /nfs/dbraw/zinc/79/08/36/525790836.db2.gz CQKQHVPZHFWOEU-RXFWQSSRSA-N 0 0 459.590 5.500 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1[N+](=O)[O-] ZINC000016293850 525791218 /nfs/dbraw/zinc/79/12/18/525791218.db2.gz UCUQRCSFHUKVTB-KDYSTLNUSA-N 0 0 498.535 5.601 50 30 JKEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@H]3c2ccccc2F)cc1 ZINC000008753358 525793642 /nfs/dbraw/zinc/79/36/42/525793642.db2.gz QHUNUSHHAVPZPI-QYBDOPJKSA-N 0 0 494.488 6.597 50 30 JKEARN Cc1ccsc1C=C1Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O ZINC000009209607 525815505 /nfs/dbraw/zinc/81/55/05/525815505.db2.gz GLWQQPQDBQCWJR-JAIQZWGSSA-N 0 0 455.329 5.697 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3ccc(C(C)(C)C)cc3)sc2NC(=O)Cc2ccccc2)cc1 ZINC000016806586 525815707 /nfs/dbraw/zinc/81/57/07/525815707.db2.gz JMEDJYVGFWAHSW-NDZAJKAJSA-N 0 0 482.653 7.043 50 30 JKEARN Cc1ccc(-c2nc(N=NCc3cccc4ccccc43)sc2NC(=O)c2ccc(F)cc2)cc1 ZINC000008869449 525816040 /nfs/dbraw/zinc/81/60/40/525816040.db2.gz SIXCNUGCZFCVLT-LQNQUEJISA-N 0 0 480.568 7.109 50 30 JKEARN Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000002972328 525824719 /nfs/dbraw/zinc/82/47/19/525824719.db2.gz XTRUGBKUCYIKSE-UHFFFAOYSA-N 0 0 498.354 6.396 50 30 JKEARN COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(Br)ccc2OC)C3=O)c1 ZINC000011869483 525840831 /nfs/dbraw/zinc/84/08/31/525840831.db2.gz WTBUZNWYHHIVHS-UUYOSTAYSA-N 0 0 481.298 5.302 50 30 JKEARN Cc1ccsc1[C@H]1CC(=O)N(c2sc3c(c2C#N)CCCCCC3)C2=C1C(=O)CC(C)(C)C2 ZINC000012463223 525891446 /nfs/dbraw/zinc/89/14/46/525891446.db2.gz SHEFNTZMJXUJOX-SFHVURJKSA-N 0 0 478.683 6.812 50 30 JKEARN Cc1ccc(-n2c(=O)c3c(nc2N/N=C/c2ccccc2)-c2ccccc2CC32CCCCC2)cc1 ZINC000013764452 525892746 /nfs/dbraw/zinc/89/27/46/525892746.db2.gz YXEFDDKJXMQTJF-RUMWWMSVSA-N 0 0 474.608 6.412 50 30 JKEARN Cc1ccc(-n2c(SCC#N)nc3c(sc(=S)n3-c3cc(C)ccc3F)c2=O)cc1 ZINC000003034572 525897935 /nfs/dbraw/zinc/89/79/35/525897935.db2.gz JOQRMNQYUGBKQO-UHFFFAOYSA-N 0 0 454.577 5.339 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nc3ccccc3c2=O)c(C)c1 ZINC000003266828 525898362 /nfs/dbraw/zinc/89/83/62/525898362.db2.gz TXTXUGLOQGKXIA-UHFFFAOYSA-N 0 0 468.582 5.042 50 30 JKEARN Cc1ccc(-n2c(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nnc2-c2ccccc2)cc1C ZINC000003264890 525898379 /nfs/dbraw/zinc/89/83/79/525898379.db2.gz XAPOCINTKXDYNV-OVVQPSECSA-N 0 0 494.664 6.524 50 30 JKEARN C[C@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000022785139 525918691 /nfs/dbraw/zinc/91/86/91/525918691.db2.gz ANWUINNDMYCNDD-NVQXNPDNSA-N 0 0 478.731 5.114 50 30 JKEARN Cc1ccc(-n2ncc(C(=O)Nc3ccc(CC#N)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000009227910 525932117 /nfs/dbraw/zinc/93/21/17/525932117.db2.gz AMKKYRCNYQODCE-UHFFFAOYSA-N 0 0 499.615 5.614 50 30 JKEARN Cc1ccc(C=CC(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCCCC4)C3=O)cc2)cc1 ZINC000013577202 525953520 /nfs/dbraw/zinc/95/35/20/525953520.db2.gz XCFUYHLAOJNKHU-PZVJUEDKSA-N 0 0 478.639 5.027 50 30 JKEARN Cc1ccc(/N=C/c2ccc(OC(=O)/C=C/c3ccc(Br)cc3)c([N+](=O)[O-])c2)cc1 ZINC000003090417 525968458 /nfs/dbraw/zinc/96/84/58/525968458.db2.gz VQTYDFMZWQDSKA-WNMZHBESSA-N 0 0 465.303 6.035 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000002084407 525972990 /nfs/dbraw/zinc/97/29/90/525972990.db2.gz ALLWQUYYRLTZPQ-XTGJVPKCSA-N 0 0 491.012 7.111 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3ccc(O)c(O)c3O)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000015018436 525973461 /nfs/dbraw/zinc/97/34/61/525973461.db2.gz QFDDNNGBIXCENX-FTBHGFLZSA-N 0 0 460.555 5.846 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 ZINC000008934925 525982077 /nfs/dbraw/zinc/98/20/77/525982077.db2.gz WQOGOCSPRKPQCH-BCHFMIIMSA-N 0 0 459.567 5.755 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(N(C)C)cc2)C3)o1 ZINC000016392971 525982102 /nfs/dbraw/zinc/98/21/02/525982102.db2.gz TZHVCRHBFMAKOI-DJUQAAIZSA-N 0 0 496.607 5.759 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000027547240 525982114 /nfs/dbraw/zinc/98/21/14/525982114.db2.gz UDXOOENXQBMIPZ-QFIPXVFZSA-N 0 0 474.910 6.274 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 ZINC000009777940 525983630 /nfs/dbraw/zinc/98/36/30/525983630.db2.gz UILOHAMPATUDDS-IDISGSTGSA-N 0 0 476.016 6.496 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1[N+](=O)[O-] ZINC000012462439 525983644 /nfs/dbraw/zinc/98/36/44/525983644.db2.gz AVZVHWGODYXBSB-CJAUYULYSA-N 0 0 492.597 5.812 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCC(=O)c4ccc(F)cc4)nn32)cc1 ZINC000020850460 525984151 /nfs/dbraw/zinc/98/41/51/525984151.db2.gz KMXWUVHQWDZIEE-QHCPKHFHSA-N 0 0 476.577 5.359 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009437304 525984218 /nfs/dbraw/zinc/98/42/18/525984218.db2.gz MWMDJFFFGQZNAY-VWLOTQADSA-N 0 0 456.542 5.203 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009313095 525984457 /nfs/dbraw/zinc/98/44/57/525984457.db2.gz BLMDKLPFQSOYSU-BCHFMIIMSA-N 0 0 453.538 5.139 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414767 525984793 /nfs/dbraw/zinc/98/47/93/525984793.db2.gz FBPGSNCPHAKBMJ-VWLOTQADSA-N 0 0 470.956 5.951 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000013548531 525984861 /nfs/dbraw/zinc/98/48/61/525984861.db2.gz SKPYADFWXAONIO-NDEPHWFRSA-N 0 0 493.559 6.254 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4C)cc3)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000016742384 525985055 /nfs/dbraw/zinc/98/50/55/525985055.db2.gz UMSFUSMFPKCBNU-MHZLTWQESA-N 0 0 494.547 5.649 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)NC[C@H]2CCCO2)cc1 ZINC000021722127 525985283 /nfs/dbraw/zinc/98/52/83/525985283.db2.gz CQKQHVPZHFWOEU-IBVKSMDESA-N 0 0 459.590 5.500 50 30 JKEARN Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NC2CCCC2)cc1 ZINC000014605466 525985464 /nfs/dbraw/zinc/98/54/64/525985464.db2.gz ACUBLVGLIJIIOC-NDEPHWFRSA-N 0 0 457.618 5.670 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCc4cccc(C)c4)cc3)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000009462274 525985595 /nfs/dbraw/zinc/98/55/95/525985595.db2.gz UCIMPWZLTMHIDN-MHZLTWQESA-N 0 0 494.547 5.649 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SCc4cc(C)ccc4C)nn32)cc1 ZINC000020850441 525986437 /nfs/dbraw/zinc/98/64/37/525986437.db2.gz IHUCWQZDPWPJMS-DEOSSOPVSA-N 0 0 458.631 6.154 50 30 JKEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2coc3ccc(Cl)cc3c2=O)cc1 ZINC000009804796 525987479 /nfs/dbraw/zinc/98/74/79/525987479.db2.gz IAEHHTVHBGGCQC-KWMCUTETSA-N 0 0 482.967 6.734 50 30 JKEARN C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)NC1(C#N)CCCCC1 ZINC000009493754 526003008 /nfs/dbraw/zinc/00/30/08/526003008.db2.gz NQIOBWQVNXXCPM-OAHLLOKOSA-N 0 0 484.984 5.001 50 30 JKEARN Cc1ccc(C(=O)N=C(Nc2ccc(C)cc2C)N2CCN(Cc3ccccc3F)CC2)cc1 ZINC000015729074 526015589 /nfs/dbraw/zinc/01/55/89/526015589.db2.gz NWIQVKFIDVYUGN-UHFFFAOYSA-N 0 0 458.581 5.177 50 30 JKEARN C=C1C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1c1ccc(Cl)cc1 ZINC000003418867 526018326 /nfs/dbraw/zinc/01/83/26/526018326.db2.gz SVKDHBVKNVAMIH-HSZRJFAPSA-N 0 0 451.353 6.730 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3cccc(Cl)c3)C3=C(C(=O)CCC3)[C@H]2c2ccccc2)cc1 ZINC000002151275 526019756 /nfs/dbraw/zinc/01/97/56/526019756.db2.gz KDHFSQZCBDNTQB-RUZDIDTESA-N 0 0 468.984 6.313 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 ZINC000016735212 526023811 /nfs/dbraw/zinc/02/38/11/526023811.db2.gz OPDIZJRRMZKZGN-AREMUKBSSA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000009472346 526024288 /nfs/dbraw/zinc/02/42/88/526024288.db2.gz VHQCHLCVZXLFHK-OAQYLSRUSA-N 0 0 471.315 5.614 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009272144 526024378 /nfs/dbraw/zinc/02/43/78/526024378.db2.gz PEFIGPNYQNNNBF-QFIPXVFZSA-N 0 0 462.343 5.536 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)o1 ZINC000016733669 526027183 /nfs/dbraw/zinc/02/71/83/526027183.db2.gz CJCBRJUTIVAFFO-DEOSSOPVSA-N 0 0 455.466 5.752 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009380664 526027206 /nfs/dbraw/zinc/02/72/06/526027206.db2.gz ZLHFEJYVFWKXIS-QHCPKHFHSA-N 0 0 491.385 5.606 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(OCc3ccccc3)c2)o1 ZINC000009969620 526028466 /nfs/dbraw/zinc/02/84/66/526028466.db2.gz YTNSCGIRIMWPDK-AREMUKBSSA-N 0 0 480.520 5.341 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009334377 526030105 /nfs/dbraw/zinc/03/01/05/526030105.db2.gz QJZASESFGNCNFZ-JOCHJYFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3ccc(Oc4ccccc4)cc3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984263 526030260 /nfs/dbraw/zinc/03/02/60/526030260.db2.gz QGIJAQXLOOQQOF-UHFFFAOYSA-N 0 0 481.573 6.745 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000009334375 526031308 /nfs/dbraw/zinc/03/13/08/526031308.db2.gz QJZASESFGNCNFZ-QFIPXVFZSA-N 0 0 474.969 6.349 50 30 JKEARN CSc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000010013725 526075689 /nfs/dbraw/zinc/07/56/89/526075689.db2.gz GJXDKUJFKIJQNR-PIKZIKFNSA-N 0 0 498.623 6.548 50 30 JKEARN CSc1ccc([C@]2(O)[C@H](c3ccccc3)S/C(=N\c3ccccc3)N2c2ccccc2)cc1 ZINC000025560240 526079197 /nfs/dbraw/zinc/07/91/97/526079197.db2.gz JWRDKALOBUJNMN-OMPOQIBKSA-N 0 0 468.647 7.236 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000009261504 526088481 /nfs/dbraw/zinc/08/84/81/526088481.db2.gz MDMWBQCOFOFRHG-BUVRLJJBSA-N 0 0 478.061 7.245 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cc(C)ccn1 ZINC000018255117 526089833 /nfs/dbraw/zinc/08/98/33/526089833.db2.gz KSTLNILREMFONH-WOJGMQOQSA-N 0 0 457.386 5.996 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000018255040 526090274 /nfs/dbraw/zinc/09/02/74/526090274.db2.gz LWDQFSSGUNSNSY-JAIQZWGSSA-N 0 0 452.923 5.547 50 30 JKEARN Cc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(Br)cc1 ZINC000009261939 526095606 /nfs/dbraw/zinc/09/56/06/526095606.db2.gz BBNVUTKKCMCRCU-MFKUBSTISA-N 0 0 482.403 5.322 50 30 JKEARN C[C@H](c1ccccc1)N1C(=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002404340 526095987 /nfs/dbraw/zinc/09/59/87/526095987.db2.gz PYBIVMQQUMNHIC-SGANQWHYSA-N 0 0 488.481 5.103 50 30 JKEARN Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000002309415 526096297 /nfs/dbraw/zinc/09/62/97/526096297.db2.gz OSEDXEFGIHZTEU-LUOAPIJWSA-N 0 0 471.413 5.933 50 30 JKEARN Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000009258964 526096334 /nfs/dbraw/zinc/09/63/34/526096334.db2.gz RKEWQFLIPDUTAB-QNKGDIEWSA-N 0 0 490.607 6.132 50 30 JKEARN Cc1ccc(C(=O)N2CCS[C@]23c2cc(Cl)ccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036167418 526122528 /nfs/dbraw/zinc/12/25/28/526122528.db2.gz USCYGCSQYPPJGN-SANMLTNESA-N 0 0 473.985 5.109 50 30 JKEARN CSc1cccc(NC(=O)N2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)c1 ZINC000021722904 526124187 /nfs/dbraw/zinc/12/41/87/526124187.db2.gz ZQAXYBKICMHTTA-VWLOTQADSA-N 0 0 473.598 6.850 50 30 JKEARN CSc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3Cl)C2=O)c1 ZINC000003041850 526139224 /nfs/dbraw/zinc/13/92/24/526139224.db2.gz SACUUDNHKSWMKP-QLYXXIJNSA-N 0 0 467.019 5.299 50 30 JKEARN Cc1ccc(C(=O)N2c3ccccc3NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2ccco2)cc1 ZINC000009264347 526144438 /nfs/dbraw/zinc/14/44/38/526144438.db2.gz RZTPSOCQCWGVID-PIIWDFAUSA-N 0 0 464.521 6.395 50 30 JKEARN COc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2cccs2)c1 ZINC000021722725 526175641 /nfs/dbraw/zinc/17/56/41/526175641.db2.gz XBHYEACGGVAZSB-AREMUKBSSA-N 0 0 459.571 5.376 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)ccc1OCC(C)C ZINC000009019400 526198260 /nfs/dbraw/zinc/19/82/60/526198260.db2.gz ZPODZWMCDCGPEM-QHCPKHFHSA-N 0 0 462.571 5.265 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)ccc1OCc1ccccc1 ZINC000009272898 526198846 /nfs/dbraw/zinc/19/88/46/526198846.db2.gz WFHUOBQDXGMQRG-AREMUKBSSA-N 0 0 496.588 5.809 50 30 JKEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)ccc1OCC(C)C ZINC000009019399 526199140 /nfs/dbraw/zinc/19/91/40/526199140.db2.gz ZPODZWMCDCGPEM-HSZRJFAPSA-N 0 0 462.571 5.265 50 30 JKEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccc(C(C)C)cc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036163861 526213640 /nfs/dbraw/zinc/21/36/40/526213640.db2.gz CFUFSMUITURTHZ-LJAQVGFWSA-N 0 0 496.636 5.971 50 30 JKEARN Cc1cc(C(=O)CSc2nc3ccccc3n2CCC#N)c(C)n1Cc1ccc2c(c1)OCO2 ZINC000009492593 526214586 /nfs/dbraw/zinc/21/45/86/526214586.db2.gz GGLALWYCSGSKRT-UHFFFAOYSA-N 0 0 472.570 5.120 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000009158960 526218396 /nfs/dbraw/zinc/21/83/96/526218396.db2.gz LUJIEQUEVZBYBE-NHDPSOOVSA-N 0 0 471.292 5.846 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O ZINC000009215600 526218949 /nfs/dbraw/zinc/21/89/49/526218949.db2.gz VYESOWNTILPWLL-MTJSOVHGSA-N 0 0 471.292 5.846 50 30 JKEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000011869628 526219184 /nfs/dbraw/zinc/21/91/84/526219184.db2.gz LCOJGRXKSBAYIL-MTJSOVHGSA-N 0 0 481.298 5.302 50 30 JKEARN CSc1nncn1/N=C/c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1 ZINC000036611854 526229591 /nfs/dbraw/zinc/22/95/91/526229591.db2.gz PQETXUNHGDJIDX-LKNXVUQUSA-N 0 0 486.595 6.321 50 30 JKEARN CSc1sc(NC(=O)Nc2ccccc2C(F)(F)F)c(-c2ccc(Cl)cc2)c1C#N ZINC000002157415 526235074 /nfs/dbraw/zinc/23/50/74/526235074.db2.gz ZJZHGZXYWZJNQK-UHFFFAOYSA-N 0 0 467.925 7.325 50 30 JKEARN C[C@@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000022785146 526235786 /nfs/dbraw/zinc/23/57/86/526235786.db2.gz ANWUINNDMYCNDD-GJZUVCINSA-N 0 0 478.731 5.114 50 30 JKEARN Cc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(NC5=C3C(=O)CCC5)c3ccccc3C4=O)cc2)cc1 ZINC000009246487 526238815 /nfs/dbraw/zinc/23/88/15/526238815.db2.gz PCVOCVMCRCGERT-VWLOTQADSA-N 0 0 461.517 5.516 50 30 JKEARN Cc1ccc2nc(-c3ccc(/N=C4\C(=O)Nc5ccc(C)c(Br)c54)cc3)sc2c1 ZINC000012491679 526240893 /nfs/dbraw/zinc/24/08/93/526240893.db2.gz NJHSDXZQDANOPQ-UHFFFAOYSA-N 0 0 462.372 6.416 50 30 JKEARN Cc1ccc(C(=O)c2c3cc(C#N)c(C#N)cc3oc2C2=CNC(=S)N[C@H]2c2ccccc2)cc1 ZINC000066089263 526242193 /nfs/dbraw/zinc/24/21/93/526242193.db2.gz HTVZIYFBGRLDKG-VWLOTQADSA-N 0 0 474.545 5.275 50 30 JKEARN Cc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)c2c1 ZINC000008441536 526242507 /nfs/dbraw/zinc/24/25/07/526242507.db2.gz CJKVNUKXGXYFDX-HXUWFJFHSA-N 0 0 479.649 7.547 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008973638 526252180 /nfs/dbraw/zinc/25/21/80/526252180.db2.gz OZKQYIPJQWNWJZ-XMMPIXPASA-N 0 0 486.568 6.650 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000009292119 526252305 /nfs/dbraw/zinc/25/23/05/526252305.db2.gz ZVHKFCCRDABMLW-MYYSRTQBSA-N 0 0 498.560 5.417 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000009357748 526252362 /nfs/dbraw/zinc/25/23/62/526252362.db2.gz CIUBYOLJYKSGOB-PEBXRYMYSA-N 0 0 488.590 5.773 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3cccs3)sc2c1 ZINC000009357745 526252514 /nfs/dbraw/zinc/25/25/14/526252514.db2.gz CIUBYOLJYKSGOB-FPTDNZKUSA-N 0 0 488.590 5.773 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccs3)sc2c1 ZINC000009190629 526252556 /nfs/dbraw/zinc/25/25/56/526252556.db2.gz NXQYQCSQDJFHOU-NRFANRHFSA-N 0 0 490.562 5.220 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000009241687 526252722 /nfs/dbraw/zinc/25/27/22/526252722.db2.gz LZKQWLNHTKSUFV-JOCHJYFZSA-N 0 0 458.539 6.104 50 30 JKEARN Cc1ccc(C)c(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2ccccc2Cl)c1 ZINC000002645989 526257073 /nfs/dbraw/zinc/25/70/73/526257073.db2.gz UNRZPYKZUZERHS-DEOSSOPVSA-N 0 0 468.026 5.351 50 30 JKEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009272966 526268644 /nfs/dbraw/zinc/26/86/44/526268644.db2.gz VTCPTSZDDCYPDE-KXBFYZLASA-N 0 0 466.748 5.404 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000009185052 526268818 /nfs/dbraw/zinc/26/88/18/526268818.db2.gz YPNPWDUQBSSYOO-HXUWFJFHSA-N 0 0 483.749 5.276 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000009379834 526269061 /nfs/dbraw/zinc/26/90/61/526269061.db2.gz ZSJJWHZMSVTOPO-FQEVSTJZSA-N 0 0 468.734 5.885 50 30 JKEARN O=C(c1ccc(OCc2ccccc2)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 ZINC000009244011 526269068 /nfs/dbraw/zinc/26/90/68/526269068.db2.gz IJWKESUNDADJON-MHZLTWQESA-N 0 0 492.531 5.145 50 30 JKEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000009433815 526269627 /nfs/dbraw/zinc/26/96/27/526269627.db2.gz CBGQOSRKGUCIQV-LJQANCHMSA-N 0 0 473.268 5.273 50 30 JKEARN Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N=NCc1cccc(OCc2ccc(Cl)cc2)c1 ZINC000016399529 526291741 /nfs/dbraw/zinc/29/17/41/526291741.db2.gz XXVBARKISDAZOL-OOEWDAAOSA-N 0 0 476.779 6.940 50 30 JKEARN O=C(C1CCCCC1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009264271 526299753 /nfs/dbraw/zinc/29/97/53/526299753.db2.gz RLLYGTCQBYBSNQ-MNNSJKJDSA-N 0 0 466.581 6.761 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccccc1N1CCCC1 ZINC000009471608 526324162 /nfs/dbraw/zinc/32/41/62/526324162.db2.gz UGNMAVSWPBAKRH-JVWAILMASA-N 0 0 469.810 6.750 50 30 JKEARN [O-]c1c(Cl)cc(Cl)cc1/C=N\c1cccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccccc3)C2)c1 ZINC000015773885 526325109 /nfs/dbraw/zinc/32/51/09/526325109.db2.gz BXYXBBQGHBLBFG-HODYDLGBSA-N 0 0 486.402 7.805 50 30 JKEARN Cc1csc(C2=C(N)N(C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@H]34)CC2=O)n1 ZINC000012296895 526328753 /nfs/dbraw/zinc/32/87/53/526328753.db2.gz CEPNGHGFYWXADQ-KEKPKEOLSA-N 0 0 463.691 5.797 50 30 biogenic JKEARN Oc1c(I)cccc1/C=N/c1ccc2oc(-c3cccc4ccccc43)nc2c1 ZINC000003084989 526331083 /nfs/dbraw/zinc/33/10/83/526331083.db2.gz WNTPFSJFPVCSCK-VULFUBBASA-N 0 0 490.300 6.709 50 30 JKEARN Oc1c(I)cccc1/C=N/c1ccc2nc(-c3cccc(Cl)c3)oc2c1 ZINC000003083304 526331661 /nfs/dbraw/zinc/33/16/61/526331661.db2.gz WZRROYRIPUALFG-FOKLQQMPSA-N 0 0 474.685 6.209 50 30 JKEARN Oc1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c(O)c1 ZINC000013304969 526339878 /nfs/dbraw/zinc/33/98/78/526339878.db2.gz SVPWINCGZXFGRR-AFUMVMLFSA-N 0 0 461.319 5.430 50 30 JKEARN Oc1ccc(I)cc1/C=N/c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 ZINC000015134364 526351112 /nfs/dbraw/zinc/35/11/12/526351112.db2.gz UNSFCUOFGZQJIV-FOKLQQMPSA-N 0 0 474.685 6.209 50 30 JKEARN Oc1ccc2c(c1)Oc1ncn3nc(CO/N=C/c4ccccc4Cl)nc3c1[C@@H]2c1ccccc1 ZINC000009159295 526353278 /nfs/dbraw/zinc/35/32/78/526353278.db2.gz ZETFTZFYVWXFNJ-GPYFUORASA-N 0 0 483.915 5.320 50 30 JKEARN Fc1ccc(NC(=S)N/N=C/c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)c(F)c1 ZINC000020533895 526353540 /nfs/dbraw/zinc/35/35/40/526353540.db2.gz INFHSPOUNLWEAO-PNQUVVCRSA-N 0 0 488.485 6.307 50 30 JKEARN Oc1ccc2ccccc2c1/C=N/c1cccc2c(/N=C/c3c(O)ccc4ccccc43)cccc12 ZINC000003144486 526354485 /nfs/dbraw/zinc/35/44/85/526354485.db2.gz QNXXOUOZRZULST-ZXHXELASSA-N 0 0 466.540 8.059 50 30 JKEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000009235582 526354946 /nfs/dbraw/zinc/35/49/46/526354946.db2.gz XMKKQUALUFBOBK-IBGZPJMESA-N 0 0 451.523 5.066 50 30 JKEARN Oc1ccccc1/C=N/[C@H](c1ccccc1O)[C@H](/N=C/c1ccccc1O)c1ccccc1O ZINC000004352872 526369454 /nfs/dbraw/zinc/36/94/54/526369454.db2.gz KKRRTGXXAWKFHZ-DQKNHMMCSA-N 0 0 452.510 5.530 50 30 JKEARN S=C(NCc1ccccc1)N/N=C/c1ccc(OCCOc2ccc(C3CCCCC3)cc2)cc1 ZINC000012285485 526384391 /nfs/dbraw/zinc/38/43/91/526384391.db2.gz IZSHUIGDYRPEMK-DFKUXCBWSA-N 0 0 487.669 6.190 50 30 JKEARN S=C1N(c2ccccc2Cl)/C(=N/C2CCCCC2)[C@H](N2CCOCC2)C12CCCCC2 ZINC000015861791 526386587 /nfs/dbraw/zinc/38/65/87/526386587.db2.gz RJHMYIYYVVQHEC-QRPHSONGSA-N 0 0 460.087 5.870 50 30 JKEARN Fc1cccc(Cl)c1CO/N=C(\c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000008782031 526390833 /nfs/dbraw/zinc/39/08/33/526390833.db2.gz PFLJUXYOITWYHT-SUWSNSTBSA-N 0 0 493.203 7.620 50 30 JKEARN Fc1ccccc1COc1ccc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc1Br ZINC000016449917 526411694 /nfs/dbraw/zinc/41/16/94/526411694.db2.gz UTKVCDCKEBRSRC-YLKCYHHESA-N 0 0 489.213 6.309 50 30 JKEARN O=C(O/N=C1/c2ccccc2N(Cc2ccc(Cl)cc2Cl)C1=O)c1c(Cl)cccc1Cl ZINC000003063978 526414046 /nfs/dbraw/zinc/41/40/46/526414046.db2.gz QVUWKGRGRUSZQE-OOAXWGSJSA-N 0 0 494.161 6.408 50 30 JKEARN O=C(O/N=C1/c2ccccc2N(Cc2c(Cl)cccc2Cl)C1=O)c1ccc(Cl)cc1 ZINC000003064002 526414773 /nfs/dbraw/zinc/41/47/73/526414773.db2.gz MFUPBQNBASNORU-QOMWVZHYSA-N 0 0 459.716 5.755 50 30 JKEARN O=C(O/N=C1\C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc(Cl)cc1Cl ZINC000003063895 526414920 /nfs/dbraw/zinc/41/49/20/526414920.db2.gz OHAUXBKPCLEXEQ-BRPDVVIDSA-N 0 0 493.268 6.120 50 30 JKEARN O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000027522424 526424157 /nfs/dbraw/zinc/42/41/57/526424157.db2.gz OWWPCHAXWXPAHD-IOYDYCAWSA-N 0 0 492.044 5.263 50 30 JKEARN O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000027522444 526424489 /nfs/dbraw/zinc/42/44/89/526424489.db2.gz ZRTGPGKROALQSM-PNJMJVHGSA-N 0 0 478.017 5.221 50 30 JKEARN N#CC1(C#N)[C@@H](c2cccc3ccccc32)[C@H](C(=O)c2ccc(Cl)cc2)N2C=Cc3ccccc3[C@@H]21 ZINC000022611778 526429278 /nfs/dbraw/zinc/42/92/78/526429278.db2.gz XTQODOIVMNUMQX-PKZQBKLLSA-N 0 0 485.974 6.903 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccs1 ZINC000016034572 526429669 /nfs/dbraw/zinc/42/96/69/526429669.db2.gz UKRNUAJXZWEDEO-XHJQHXCISA-N 0 0 465.622 5.935 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5.128 50 30 JKEARN O=C(Oc1c2ccccc2c2onc3c2c1C(=O)C=C3Oc1ccccc1)c1ccc(Cl)cc1 ZINC000002237942 526437734 /nfs/dbraw/zinc/43/77/34/526437734.db2.gz LPANVRWLCIIIDI-UHFFFAOYSA-N 0 0 467.864 6.470 50 30 JKEARN O=C(Oc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1)c1cccc(Br)c1 ZINC000015011728 526438081 /nfs/dbraw/zinc/43/80/81/526438081.db2.gz BRRFMXGFQKLADO-DEDYPNTBSA-N 0 0 479.355 5.560 50 30 JKEARN O=C(Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)[C@H](Sc1ccccc1)c1ccccc1 ZINC000002975221 526440190 /nfs/dbraw/zinc/44/01/90/526440190.db2.gz PZHNZNLEBCALAG-GDLZYMKVSA-N 0 0 476.553 6.588 50 30 JKEARN O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000002542653 526440378 /nfs/dbraw/zinc/44/03/78/526440378.db2.gz VPOXEFLVECTCDS-ZMOGYAJESA-N 0 0 488.794 5.642 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O)N(c1ccccc1)c1ccccc1 ZINC000009419140 526441819 /nfs/dbraw/zinc/44/18/19/526441819.db2.gz XCBMNJDHQKVCIZ-ZLUBWLQGSA-N 0 0 459.501 7.196 50 30 JKEARN 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O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@H](c1ccco1)N2 ZINC000009246903 526797979 /nfs/dbraw/zinc/79/79/79/526797979.db2.gz GFZAFDXZORLWKJ-MNNSJKJDSA-N 0 0 460.533 6.490 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)CCC1)[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N2 ZINC000004133434 526798941 /nfs/dbraw/zinc/79/89/41/526798941.db2.gz PKWVTBAWZFWRLH-AREMUKBSSA-N 0 0 483.480 5.140 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCc1ccc(F)cc1 ZINC000021722006 526827520 /nfs/dbraw/zinc/82/75/20/526827520.db2.gz BSDIWHMAJGCISC-AREMUKBSSA-N 0 0 461.562 5.184 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NCCc1ccccc1 ZINC000021722008 526827615 /nfs/dbraw/zinc/82/76/15/526827615.db2.gz KIQJHFGTTDTNON-MHZLTWQESA-N 0 0 457.599 5.087 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NC1Cc2ccccc2C1 ZINC000021722061 526827659 /nfs/dbraw/zinc/82/76/59/526827659.db2.gz WEYPSQQCOMIFFX-MUUNZHRXSA-N 0 0 469.610 5.012 50 30 JKEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCc1cccc(F)c1 ZINC000021722777 526827788 /nfs/dbraw/zinc/82/77/88/526827788.db2.gz CXXONYKTCMOIJO-AREMUKBSSA-N 0 0 461.562 5.184 50 30 JKEARN O=C(c1ccco1)N1c2ccccc2N=C2C[C@H](c3ccco3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000009264273 526832728 /nfs/dbraw/zinc/83/27/28/526832728.db2.gz VGDZHSSBMFPEHJ-PPHZAIPVSA-N 0 0 450.494 6.087 50 30 JKEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(/c1c(Cl)cccc1Cl)[N+](=O)[O-] ZINC000008648848 526842103 /nfs/dbraw/zinc/84/21/03/526842103.db2.gz WAZFEUCDNHWLAQ-ULJHMMPZSA-N 0 0 489.098 6.059 50 30 JKEARN Clc1ccc(-c2cc(-c3csc(N=NCc4c(Cl)cccc4Cl)n3)on2)c(Cl)c1 ZINC000012369800 526932435 /nfs/dbraw/zinc/93/24/35/526932435.db2.gz QHDVXZFUFSPHQY-KTZMUZOWSA-N 0 0 484.195 7.525 50 30 JKEARN Clc1ccc(-c2ccc(-c3csc(N=NCc4c[nH]c5ccccc45)n3)o2)c(Cl)c1 ZINC000012195356 526932897 /nfs/dbraw/zinc/93/28/97/526932897.db2.gz WEZMHAOUSDAINQ-KBKYJPHKSA-N 0 0 453.354 7.304 50 30 JKEARN Clc1ccc(-c2csc(N=NCc3cccc(OCc4ccccc4)c3)n2)c(Cl)c1 ZINC000031854542 526934602 /nfs/dbraw/zinc/93/46/02/526934602.db2.gz KXKQIROZHGCKBF-ZMFRSBBQSA-N 0 0 454.382 7.142 50 30 JKEARN Clc1ccc(-c2csc(N=NCc3ccc(OCc4ccccc4)cc3)n2)c(Cl)c1 ZINC000031854548 526934839 /nfs/dbraw/zinc/93/48/39/526934839.db2.gz IWWCVOYYUKANRZ-ZMFRSBBQSA-N 0 0 454.382 7.142 50 30 JKEARN O=C1/C(=C/c2ccc(F)c(Br)c2)CCC/C1=C\c1ccc(F)c(Br)c1 ZINC000020115417 526939700 /nfs/dbraw/zinc/93/97/00/526939700.db2.gz BPFDZYCKNSXCKQ-VOMDNODZSA-N 0 0 468.135 6.710 50 30 JKEARN O=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000033097102 526940346 /nfs/dbraw/zinc/94/03/46/526940346.db2.gz LIWGUIKUWGHLJT-RFJWLSMPSA-N 0 0 451.504 5.260 50 30 JKEARN O=C1/C(=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000003668758 526940656 /nfs/dbraw/zinc/94/06/56/526940656.db2.gz AJZXURZIUBKOGI-TXLBOVLDSA-N 0 0 491.399 8.062 50 30 JKEARN O=C1/C(=C\c2ccccc2)SC(=S)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000009910243 526946808 /nfs/dbraw/zinc/94/68/08/526946808.db2.gz LRDRZNAPJSSQFB-CGQBXHPFSA-N 0 0 469.385 5.944 50 30 JKEARN O=C1/C(=N\OCc2c(Cl)cccc2Cl)c2ccccc2N1Cc1c(Cl)cccc1Cl ZINC000003063947 526949060 /nfs/dbraw/zinc/94/90/60/526949060.db2.gz MEIWOQCUHVHDIN-MEFGMAGPSA-N 0 0 480.178 6.768 50 30 JKEARN O=C(COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl)Nc1ccccc1 ZINC000000665806 526949477 /nfs/dbraw/zinc/94/94/77/526949477.db2.gz AXRZWBCVHZSWQV-UHFFFAOYSA-N 0 0 476.960 5.059 50 30 JKEARN Clc1ccc(Cl)c(-c2ccc(-c3csc(N=NCc4c[nH]c5ccccc45)n3)o2)c1 ZINC000012195349 526952853 /nfs/dbraw/zinc/95/28/53/526952853.db2.gz NMMUVUNNLYHXAQ-KBKYJPHKSA-N 0 0 453.354 7.304 50 30 JKEARN Clc1ccc([N-][NH+]=Cc2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)c(Cl)c1 ZINC000009281177 526955135 /nfs/dbraw/zinc/95/51/35/526955135.db2.gz ZOXKMFYQPSOMFS-RYBVODPGSA-N 0 0 485.418 7.795 50 30 JKEARN O=C1C(Cl)=C(Cl)C(=N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)C(Cl)=C1Cl ZINC000011917750 526957354 /nfs/dbraw/zinc/95/73/54/526957354.db2.gz FNPKRVAXNIXRCJ-NCELDCMTSA-N 0 0 488.179 5.224 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)C=C1c3cc4c(cc3CCN12)OCCCO4 ZINC000009129105 526966207 /nfs/dbraw/zinc/96/62/07/526966207.db2.gz OZHCGPNGHZTQHX-HXUWFJFHSA-N 0 0 478.386 5.614 50 30 JKEARN O=C1CCCCC1=CNc1ccc(S(=O)(=O)c2ccc(NC=C3CCCCC3=O)cc2)cc1 ZINC000017886006 526966284 /nfs/dbraw/zinc/96/62/84/526966284.db2.gz XAZLSXGSRHCANW-YAFCTCPESA-N 0 0 464.587 5.397 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3ccc(Br)cc3)C12 ZINC000009942315 526967791 /nfs/dbraw/zinc/96/77/91/526967791.db2.gz WOQAHGYPRCWHMF-FQEVSTJZSA-N 0 0 467.392 5.355 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(Cl)cc4)nn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000020094339 526968086 /nfs/dbraw/zinc/96/80/86/526968086.db2.gz YJAHQIOXEAAQSL-FQEVSTJZSA-N 0 0 467.938 5.154 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1ccccc1I)Nc1ccc3ncccc3c12 ZINC000006457191 526968656 /nfs/dbraw/zinc/96/86/56/526968656.db2.gz VJMVZPPJMCPPCH-JOCHJYFZSA-N 0 0 452.295 5.513 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(F)cc1)c1ccccc1N2 ZINC000021722836 526968795 /nfs/dbraw/zinc/96/87/95/526968795.db2.gz TUUZZOZYCWQRHS-HSZRJFAPSA-N 0 0 454.548 5.256 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(Cl)cc4)nn3[C@@H](c3cccc(Cl)c3)C12 ZINC000020090829 526969094 /nfs/dbraw/zinc/96/90/94/526969094.db2.gz CNCHPMZWHIPRJN-FQEVSTJZSA-N 0 0 457.386 5.899 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccco1)N(S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1N2 ZINC000021722810 526969668 /nfs/dbraw/zinc/96/96/68/526969668.db2.gz SPRZWIZESVTKMV-QHCPKHFHSA-N 0 0 454.935 5.302 50 30 JKEARN O=C(COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)OCc1ccccc1 ZINC000009053255 526970007 /nfs/dbraw/zinc/97/00/07/526970007.db2.gz DNMMVLWGSXSASI-UUYOSTAYSA-N 0 0 465.299 5.188 50 30 JKEARN Clc1cccc(Cl)c1CN=Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1 ZINC000008872926 526978126 /nfs/dbraw/zinc/97/81/26/526978126.db2.gz DEYYETFDTGEHTE-JFLMPSFJSA-N 0 0 464.360 5.980 50 30 JKEARN Clc1cccc(Cl)c1CN=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 ZINC000008872887 526978214 /nfs/dbraw/zinc/97/82/14/526978214.db2.gz QFFRFQCMOJIKEC-AFUMVMLFSA-N 0 0 450.333 6.112 50 30 JKEARN Clc1ccccc1/C=N/OCc1nc2c3c(ncn2n1)oc(-c1ccccc1)c3-c1ccccc1 ZINC000001832083 526987711 /nfs/dbraw/zinc/98/77/11/526987711.db2.gz WWTKHGMRQIHQHQ-FJEPWZHXSA-N 0 0 479.927 6.409 50 30 JKEARN Clc1nc2cc3c(cc2cc1CN=Nc1ncnc2scc(-c4ccccc4)c21)OCCO3 ZINC000009346364 527007441 /nfs/dbraw/zinc/00/74/41/527007441.db2.gz YPXSZTBOWRLOIQ-IPBVOBEMSA-N 0 0 473.945 5.777 50 30 JKEARN Cc1nc(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)[nH]c1Cc1ccccc1 ZINC000012372029 527017681 /nfs/dbraw/zinc/01/76/81/527017681.db2.gz JHIZXVPVOZRGGK-UHFFFAOYSA-N 0 0 455.587 5.139 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1coc3ccccc3c1=O)Nc1ccccc1N2 ZINC000016447436 527023259 /nfs/dbraw/zinc/02/32/59/527023259.db2.gz MQRYESYIXKQEMU-CBZJRKILSA-N 0 0 468.940 6.426 50 30 JKEARN O=C1C[C@@H](c2cccc(Cl)c2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000009331716 527023473 /nfs/dbraw/zinc/02/34/73/527023473.db2.gz ROYCXDIKYKNQDS-JEOXALJRSA-N 0 0 480.824 5.644 50 30 JKEARN Cn1c(=O)cc(-c2cccc(C#CC(C)(C)O)c2)c2cc(C(=O)c3ccc(Cl)cc3)ccc21 ZINC000044126751 527027202 /nfs/dbraw/zinc/02/72/02/527027202.db2.gz PAJZYJWFLQUOSA-UHFFFAOYSA-N 0 0 455.941 5.212 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000000709405 527031290 /nfs/dbraw/zinc/03/12/90/527031290.db2.gz WKPWMNRDRWUPQB-PVPMGCCUSA-N 0 0 489.915 5.956 50 30 JKEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2 ZINC000000856565 527031976 /nfs/dbraw/zinc/03/19/76/527031976.db2.gz HIPSWMMSPZNITG-WZQKQDCOSA-N 0 0 479.363 6.702 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1coc3ccc(Cl)cc3c1=O)Nc1ccccc1N2 ZINC000009805240 527032408 /nfs/dbraw/zinc/03/24/08/527032408.db2.gz ZAGAYCVLWVFETM-DLUDVSRJSA-N 0 0 474.969 6.487 50 30 JKEARN O=C(CSc1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000020503293 527032609 /nfs/dbraw/zinc/03/26/09/527032609.db2.gz VKZUGTJNCQXQCX-VWLOTQADSA-N 0 0 464.974 6.232 50 30 JKEARN O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(Cc1ccc(Cl)cc1)c1ccccc1N2 ZINC000009264374 527033065 /nfs/dbraw/zinc/03/30/65/527033065.db2.gz PMLDSAUUCZTYCH-GDJIYFAZSA-N 0 0 470.956 7.100 50 30 JKEARN O=C1N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H](N2CCOCC2)C12CCCCC2 ZINC000033435843 527039453 /nfs/dbraw/zinc/03/94/53/527039453.db2.gz NHJPQOGUVCLFLG-ISNHSLPUSA-N 0 0 461.650 5.052 50 30 JKEARN O=C1N/C(=N/N=C/c2ccc(-c3ccccc3Cl)o2)S[C@H]1Cc1ccc(Br)cc1 ZINC000009018959 527040238 /nfs/dbraw/zinc/04/02/38/527040238.db2.gz BPLOKAZGBKEAAC-OGBFJMLUSA-N 0 0 488.794 5.527 50 30 JKEARN O=C1N/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S[C@@H]1Cc1cccc(Cl)c1 ZINC000009363688 527040780 /nfs/dbraw/zinc/04/07/80/527040780.db2.gz XLNAAHMOQOKEIA-SXPOYZCRSA-N 0 0 478.788 6.071 50 30 JKEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000013880951 527040933 /nfs/dbraw/zinc/04/09/33/527040933.db2.gz AQESHXCDCVFWJE-YVLHZVERSA-N 0 0 494.197 6.908 50 30 JKEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000009259084 527041968 /nfs/dbraw/zinc/04/19/68/527041968.db2.gz RUERUVCWTQXETG-VCHYOVAHSA-N 0 0 488.294 5.648 50 30 JKEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000009261306 527042181 /nfs/dbraw/zinc/04/21/81/527042181.db2.gz YJSOXWKMBZSGPM-FYJGNVAPSA-N 0 0 483.362 6.059 50 30 JKEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000009493440 527042567 /nfs/dbraw/zinc/04/25/67/527042567.db2.gz RUERUVCWTQXETG-ZDLGFXPLSA-N 0 0 488.294 5.648 50 30 JKEARN O=C1N/C(=N/c2ccccc2)S/C1=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000020508903 527042605 /nfs/dbraw/zinc/04/26/05/527042605.db2.gz LVZDHWYDNJSRPU-MTJSOVHGSA-N 0 0 455.366 6.464 50 30 JKEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000015011724 527043443 /nfs/dbraw/zinc/04/34/43/527043443.db2.gz YKEDEGXAKURPKK-UDWIEESQSA-N 0 0 462.443 5.187 50 30 JKEARN O=C1N/C(=N\c2ccccc2)S/C1=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000033348757 527043573 /nfs/dbraw/zinc/04/35/73/527043573.db2.gz QWFJRLDMXPWENA-FMCGGJTJSA-N 0 0 478.404 6.888 50 30 JKEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000009296667 527043655 /nfs/dbraw/zinc/04/36/55/527043655.db2.gz LVZDHWYDNJSRPU-CIAFOILYSA-N 0 0 455.366 6.464 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)Nc1cccc(C(F)(F)F)c1 ZINC000003668901 527059197 /nfs/dbraw/zinc/05/91/97/527059197.db2.gz AIMBBGQKNRKDGD-KVSWJAHQSA-N 0 0 489.519 6.936 50 30 JKEARN O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1c(F)c(F)c(F)c(F)c1F ZINC000002808889 527069362 /nfs/dbraw/zinc/06/93/62/527069362.db2.gz JQTNTCJTFQHADA-UHFFFAOYSA-N 0 0 477.361 5.171 50 30 JKEARN O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1c(OCc2ccccc2Cl)ccc2ccccc21 ZINC000020533942 527099212 /nfs/dbraw/zinc/09/92/12/527099212.db2.gz YUSWIAIJBQFLIY-HAHDFKILSA-N 0 0 474.343 7.070 50 30 JKEARN Cn1c2ccccc2nc1-c1cccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1 ZINC000048354486 527114054 /nfs/dbraw/zinc/11/40/54/527114054.db2.gz YMRZFSUGARXBGJ-UHFFFAOYSA-N 0 0 492.539 5.215 50 30 JKEARN O=C1c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2O/C1=C\C1=Cc2ccccc2OC1 ZINC000002204470 527122151 /nfs/dbraw/zinc/12/21/51/527122151.db2.gz GTSSVBHETJEVHP-MYKKPKGFSA-N 0 0 451.305 6.507 50 30 JKEARN O=C1c2ccc(OCc3ccc(Br)cc3)cc2O/C1=C\c1ccccc1Br ZINC000002367988 527123395 /nfs/dbraw/zinc/12/33/95/527123395.db2.gz YZNCDIIVZZVRSL-NHDPSOOVSA-N 0 0 486.159 6.407 50 30 JKEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2O/C1=C\c1c(F)cccc1Cl ZINC000009419236 527124420 /nfs/dbraw/zinc/12/44/20/527124420.db2.gz YTAIGZRDCRNTQI-JAIQZWGSSA-N 0 0 465.285 5.516 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000001167109 527128306 /nfs/dbraw/zinc/12/83/06/527128306.db2.gz ARRJUVVDVLZCOP-UHFFFAOYSA-N 0 0 464.271 5.399 50 30 JKEARN O=C1c2ccccc2O[C@@H](c2ccc(Br)cc2)/C1=C/c1ccc(Br)cc1 ZINC000011615319 527134551 /nfs/dbraw/zinc/13/45/51/527134551.db2.gz 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JKEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000020575787 527139360 /nfs/dbraw/zinc/13/93/60/527139360.db2.gz WRISCGVJEZSIEL-WQRHYEAKSA-N 0 0 482.480 5.392 50 30 JKEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(N=Nc4ccccc4)cc3)C(=O)[C@@H]12 ZINC000027519686 527139401 /nfs/dbraw/zinc/13/94/01/527139401.db2.gz LMUBYGYMRZCQLI-YGPADMCZSA-N 0 0 483.527 5.852 50 30 JKEARN O=S(=O)(/N=C(\NC(=S)Nc1ccc(Cl)cc1)c1ccccc1)c1ccc(Cl)cc1 ZINC000006198830 527159614 /nfs/dbraw/zinc/15/96/14/527159614.db2.gz HRHWNVWTEXOGBX-UHFFFAOYSA-N 0 0 464.399 5.116 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)N1c2ccccc2N=C2CCCC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000009264148 527179536 /nfs/dbraw/zinc/17/95/36/527179536.db2.gz WTNCBZTULSAGBU-VWLOTQADSA-N 0 0 478.379 7.206 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccco1 ZINC000009264394 527179615 /nfs/dbraw/zinc/17/96/15/527179615.db2.gz YIPRRACUTCQBHR-CRYYWNKWSA-N 0 0 499.954 7.132 50 30 JKEARN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(F)c2)S1 ZINC000009427476 527180786 /nfs/dbraw/zinc/18/07/86/527180786.db2.gz VKTXZYGHCBPYGD-OKPNVDCHSA-N 0 0 467.953 5.640 50 30 JKEARN O=C(Nc1ccc(Cl)cc1Cl)O/N=C(\c1ccccc1)c1ncc(C(F)(F)F)cc1Cl ZINC000008887911 527184779 /nfs/dbraw/zinc/18/47/79/527184779.db2.gz GFZXOCDXYDCBQR-STBIYBPSSA-N 0 0 488.680 7.062 50 30 JKEARN O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O ZINC000015882860 527192132 /nfs/dbraw/zinc/19/21/32/527192132.db2.gz YSGHIUGQKIYTEB-UHFFFAOYSA-N 0 0 458.333 5.326 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000012429205 527202227 /nfs/dbraw/zinc/20/22/27/527202227.db2.gz BUFNANQUHOCUTI-XNTIDICGSA-N 0 0 499.970 5.821 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1 ZINC000009216364 527202981 /nfs/dbraw/zinc/20/29/81/527202981.db2.gz KBRHCWNGLJKESZ-QTEAAIINSA-N 0 0 467.953 5.640 50 30 JKEARN O=S(=O)(N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000020457936 527203403 /nfs/dbraw/zinc/20/34/03/527203403.db2.gz JZQHAPBZYFFAEK-WYMPLXKRSA-N 0 0 497.773 5.133 50 30 JKEARN O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(F)c([N+](=O)[O-])c1 ZINC000002990586 527246159 /nfs/dbraw/zinc/24/61/59/527246159.db2.gz LVIVSQBIJQNCOV-UHFFFAOYSA-N 0 0 458.261 5.284 50 30 JKEARN O=C(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl ZINC000012369356 527250429 /nfs/dbraw/zinc/25/04/29/527250429.db2.gz ZBTXLIOBUPNJDF-UHFFFAOYSA-N 0 0 477.763 7.561 50 30 JKEARN O=S(=O)(O[C@@H](Cc1ccccc1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003120286 527260663 /nfs/dbraw/zinc/26/06/63/527260663.db2.gz ASEZETTZNHLXKR-AWEZNQCLSA-N 0 0 466.321 5.603 50 30 JKEARN O=C(Nc1ccc2ncccc2c1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033353307 527301249 /nfs/dbraw/zinc/30/12/49/527301249.db2.gz BROQSKXUKUGCIS-NSHDSACASA-N 0 0 456.211 5.208 50 30 JKEARN O=C(Nc1cccc(Br)c1)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 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/nfs/dbraw/zinc/38/00/47/527380047.db2.gz BJTJGAONQQFEQS-QRQIAZFYSA-N 0 0 461.481 6.024 50 30 JKEARN O=[N+]([O-])c1ccc2nc(Sc3ccc(/C=N/c4ccc(-c5ccccc5)cc4)o3)sc2c1 ZINC000003079906 527381720 /nfs/dbraw/zinc/38/17/20/527381720.db2.gz ZJBNQNKISQLYBS-MFKUBSTISA-N 0 0 457.536 7.366 50 30 JKEARN O=[N+]([O-])c1cccc(-c2ccc(/C=N/c3ccc4oc(-c5ccc(Br)cc5)nc4c3)o2)c1 ZINC000003144736 527382285 /nfs/dbraw/zinc/38/22/85/527382285.db2.gz XXVKDQLVTYWWLN-VULFUBBASA-N 0 0 488.297 7.176 50 30 JKEARN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)c1 ZINC000012428874 527385093 /nfs/dbraw/zinc/38/50/93/527385093.db2.gz MASAYXCCLTUZBP-WSDLNYQXSA-N 0 0 469.238 5.758 50 30 JKEARN O=[N+]([O-])c1ccccc1-c1ccc(CN=Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)o1 ZINC000015018399 527396507 /nfs/dbraw/zinc/39/65/07/527396507.db2.gz MIDHXJSAZVUONO-WPWMEQJKSA-N 0 0 462.469 5.820 50 30 JKEARN O=[N+]([O-])c1ccccc1/C=N/c1ccccc1OCOc1ccccc1/N=C/c1ccccc1[N+](=O)[O-] ZINC000003144314 527398131 /nfs/dbraw/zinc/39/81/31/527398131.db2.gz NCUGYWWRFJZETP-POAOKBCDSA-N 0 0 496.479 6.420 50 30 JKEARN O=C(Nc1ccccc1Cl)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)/C(=N/c2ccccc2)S1 ZINC000009428625 527417041 /nfs/dbraw/zinc/41/70/41/527417041.db2.gz DVJTVARDCZOQOK-XOFWUJAUSA-N 0 0 481.980 5.682 50 30 JKEARN O=C(N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@@H]1c1cccs1)C(F)(F)F ZINC000000893626 527449139 /nfs/dbraw/zinc/44/91/39/527449139.db2.gz JPHMYXDEOGYCSG-MWTRTKDXSA-N 0 0 468.500 6.211 50 30 JKEARN O=c1c2c(nc(NN=Cc3ccccc3)n1Cc1ccccc1)-c1ccccc1CC21CCCC1 ZINC000013801064 527455810 /nfs/dbraw/zinc/45/58/10/527455810.db2.gz LUNAUCOTFBZGKZ-AJBULDERSA-N 0 0 460.581 5.773 50 30 JKEARN O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)c(Cl)c1 ZINC000038141430 527458429 /nfs/dbraw/zinc/45/84/29/527458429.db2.gz NJPPVKZQTLUDBO-AWEZNQCLSA-N 0 0 492.706 5.384 50 30 in-vitro JKEARN O=c1c2ccccc2nc(/C=C/c2ccccc2F)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000016183612 527465454 /nfs/dbraw/zinc/46/54/54/527465454.db2.gz NKXSRNSITGTXJL-MDZDMXLPSA-N 0 0 478.367 6.733 50 30 JKEARN O=C(NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 ZINC000012428754 527466140 /nfs/dbraw/zinc/46/61/40/527466140.db2.gz NAPCYVWKKGXTRE-UHFFFAOYSA-N 0 0 452.414 5.182 50 30 JKEARN O=c1c2oc3nc(-c4ccccc4)cc(-c4ccccc4)c3c2ncn1/N=C/c1ccc(Cl)cc1 ZINC000008636727 527471610 /nfs/dbraw/zinc/47/16/10/527471610.db2.gz BMLXZOZPPAKJEZ-WCMJOSRZSA-N 0 0 476.923 6.407 50 30 JKEARN O=C(NC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F)SC[C@@H]1Cc2ccccc2O1 ZINC000002207209 527480307 /nfs/dbraw/zinc/48/03/07/527480307.db2.gz YOZVJHMVAOOEPT-QMMMGPOBSA-N 0 0 451.310 5.169 50 30 JKEARN O=c1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)oc2ccc(Cl)cc12 ZINC000000720715 527483266 /nfs/dbraw/zinc/48/32/66/527483266.db2.gz YCHICRPJLQMNCN-RXBISOJRSA-N 0 0 474.969 6.487 50 30 JKEARN O=C(Nc1nc(-c2ccc(F)cc2)cn1/N=C/c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000020615338 527498174 /nfs/dbraw/zinc/49/81/74/527498174.db2.gz BDIIPKMTOQVJER-KVSWJAHQSA-N 0 0 487.749 6.784 50 30 JKEARN O=c1oc2ccc(Br)cc2cc1-c1nn(-c2ccccc2)cc1/C=N/Cc1ccccc1 ZINC000003243294 527499757 /nfs/dbraw/zinc/49/97/57/527499757.db2.gz DIUOPYQUGAEECA-LQKURTRISA-N 0 0 484.353 6.027 50 30 JKEARN O=C(C=Cc1ccccc1)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(Cl)cc2)N1 ZINC000002247951 527503720 /nfs/dbraw/zinc/50/37/20/527503720.db2.gz JMKVPHHSEYVGAO-LMAJSVEBSA-N 0 0 488.378 6.291 50 30 JKEARN Cc1nn(-c2cccc(Cl)c2)c2c1[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012312189 527534381 /nfs/dbraw/zinc/53/43/81/527534381.db2.gz IMBHYFBZPLWCHS-XMMPIXPASA-N 0 0 461.009 6.101 50 30 JKEARN O=C(Nc1sc(N=NCc2cccc3ccccc32)nc1-c1ccc(F)cc1)c1ccccc1 ZINC000016751636 527540608 /nfs/dbraw/zinc/54/06/08/527540608.db2.gz UIAGNTCJXZPXEZ-STBIYBPSSA-N 0 0 466.541 6.801 50 30 JKEARN Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Oc1cccc(C(F)(F)F)c1 ZINC000003134451 527551052 /nfs/dbraw/zinc/55/10/52/527551052.db2.gz RVZLISJAAYQDRJ-UHFFFAOYSA-N 0 0 465.300 5.781 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000012349247 527553520 /nfs/dbraw/zinc/55/35/20/527553520.db2.gz AXPLSTWCYNFTLE-IQGLISFBSA-N 0 0 472.013 6.854 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2 ZINC000018197874 527554133 /nfs/dbraw/zinc/55/41/33/527554133.db2.gz QNQXZCUECVMLEE-BVZFJXPGSA-N 0 0 455.945 6.385 50 30 JKEARN Cc1nn(-c2ccccc2)c2sc(C(=O)C3=C4SC=C(c5ccc(F)cc5)N4CCCC3)cc12 ZINC000003242211 527555717 /nfs/dbraw/zinc/55/57/17/527555717.db2.gz GLUYUWQWDUFXGJ-UHFFFAOYSA-N 0 0 487.625 7.160 50 30 JKEARN Cc1nn(-c2ccccn2)c2c1[C@@H](c1cccc(Cl)c1Cl)C1=C(CC(C)(C)CC1=O)N2 ZINC000014361048 527568147 /nfs/dbraw/zinc/56/81/47/527568147.db2.gz RFSACSANUYCYNL-HXUWFJFHSA-N 0 0 453.373 6.083 50 30 JKEARN O=C(Cc1ccccc1)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(F)cc2)N1 ZINC000002250011 527586642 /nfs/dbraw/zinc/58/66/42/527586642.db2.gz UOTWIGWBTZBZHI-QFIPXVFZSA-N 0 0 459.912 5.306 50 30 JKEARN O=C(C(=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000012369620 527590557 /nfs/dbraw/zinc/59/05/57/527590557.db2.gz XQFWTJJXEDOIST-AUWJEWJLSA-N 0 0 473.156 6.444 50 30 JKEARN O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(Cc2ccccc2)o1)c1ccc(Cl)cc1 ZINC000009404765 527592972 /nfs/dbraw/zinc/59/29/72/527592972.db2.gz OUZMJSZXSHZQFI-HPNDGRJYSA-N 0 0 493.932 5.623 50 30 JKEARN O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccc(Br)cc1 ZINC000012197204 527602463 /nfs/dbraw/zinc/60/24/63/527602463.db2.gz FKMCABLVCOQMMU-RMKNXTFCSA-N 0 0 455.657 7.277 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000011565624 527602957 /nfs/dbraw/zinc/60/29/57/527602957.db2.gz AYDSDSHZHMDCHF-PKNBQFBNSA-N 0 0 480.339 7.242 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccc2noc(-c3ccccc3)c2c1 ZINC000036636063 527604499 /nfs/dbraw/zinc/60/44/99/527604499.db2.gz KKLXKJFERBVUBF-XYOKQWHBSA-N 0 0 460.316 7.958 50 30 JKEARN O=C(/C=C/c1ccc(Br)cc1)Oc1ccccc1/C=N/c1cccc2ccccc21 ZINC000003112403 527605929 /nfs/dbraw/zinc/60/59/29/527605929.db2.gz POVIGIABGICLSD-DXJDMUTASA-N 0 0 456.339 6.972 50 30 JKEARN O=C1C(=O)N(c2cccc(C(F)(F)F)c2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C(O)C=Cc1ccccc1 ZINC000009019833 527630426 /nfs/dbraw/zinc/63/04/26/527630426.db2.gz IQZIAAKJQDOIHW-MDRMPYQZSA-N 0 0 494.425 5.796 50 30 JKEARN O=C(C=Cc1cccs1)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1 ZINC000013575017 527642716 /nfs/dbraw/zinc/64/27/16/527642716.db2.gz VOFPBLFGLHBDGZ-VAWYXSNFSA-N 0 0 481.957 5.442 50 30 JKEARN FC(F)(F)C(=NCc1ccc(Cl)cc1)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1 ZINC000013303469 527661982 /nfs/dbraw/zinc/66/19/82/527661982.db2.gz GXKHTEMHPFMGCN-UHFFFAOYSA-N 0 0 474.093 5.886 50 30 JKEARN FC(F)(F)c1cc(C(F)(F)F)c2ccc(N3CCC(=NOCc4ccccc4)CC3)nc2n1 ZINC000020405209 527679624 /nfs/dbraw/zinc/67/96/24/527679624.db2.gz KNEAEBBCTZPQMB-UHFFFAOYSA-N 0 0 468.401 5.840 50 30 JKEARN FC(F)(F)c1cccc(CONC=NC(=S)Nc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000003105043 527685520 /nfs/dbraw/zinc/68/55/20/527685520.db2.gz INNTYKWLYVBPIK-UHFFFAOYSA-N 0 0 456.799 5.219 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102368552 534967788 /nfs/dbraw/zinc/96/77/88/534967788.db2.gz XIKKWVMYCOSGGR-AYWGPLOBSA-N 0 0 497.378 5.798 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102368555 534968516 /nfs/dbraw/zinc/96/85/16/534968516.db2.gz XIKKWVMYCOSGGR-ZHHPLPSFSA-N 0 0 497.378 5.798 50 30 JKEARN CCCCCCCCS(=O)(=O)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1 ZINC000103013426 534985027 /nfs/dbraw/zinc/98/50/27/534985027.db2.gz LGLGCGGMZMPYBI-QHCPKHFHSA-N 0 0 476.589 6.600 50 30 JKEARN CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000102928419 535092993 /nfs/dbraw/zinc/09/29/93/535092993.db2.gz FQFMTZPQVIUQTR-ONLXDWTESA-N 0 0 493.600 5.037 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 ZINC000096482572 535228458 /nfs/dbraw/zinc/22/84/58/535228458.db2.gz CHDLRQNXTGFNAS-DCFHFQCYSA-N 0 0 492.015 6.283 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000102881780 535283847 /nfs/dbraw/zinc/28/38/47/535283847.db2.gz DEMSPFBIDLRWEZ-MOBKVPTQSA-N 0 0 490.606 6.081 50 30 JKEARN CCCCOC(=O)C(=O)/C(=C/NC(=S)Nc1c(CC)cccc1C(C)(C)C)C(=O)C=C(C)C ZINC000102300139 535297140 /nfs/dbraw/zinc/29/71/40/535297140.db2.gz BTSRQPZDRUOUSE-KNTRCKAVSA-N 0 0 472.651 5.165 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102679422 535373866 /nfs/dbraw/zinc/37/38/66/535373866.db2.gz CJNVVCCGQFGFCD-IUOUCKIRSA-N 0 0 460.555 5.216 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102882511 535442200 /nfs/dbraw/zinc/44/22/00/535442200.db2.gz JLSQMRPUPNEHNW-MRJHHRETSA-N 0 0 492.578 5.391 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C)cc3)sc2c1 ZINC000102540228 535442715 /nfs/dbraw/zinc/44/27/15/535442715.db2.gz RSRGGDIJGWMNDJ-AYWGPLOBSA-N 0 0 470.550 5.630 50 30 JKEARN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccc3)sc2c1 ZINC000102883365 535442891 /nfs/dbraw/zinc/44/28/91/535442891.db2.gz KATXWNYPIZICFX-MOBKVPTQSA-N 0 0 456.523 5.321 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3F)sc2c1 ZINC000102894854 535828248 /nfs/dbraw/zinc/82/82/48/535828248.db2.gz MKAWXXQMDSBXHJ-ZHHPLPSFSA-N 0 0 472.541 5.933 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102727516 535828422 /nfs/dbraw/zinc/82/84/22/535828422.db2.gz QYAQZMWHVQCOJO-SBXHHDGASA-N 0 0 484.577 5.802 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccc3F)sc2c1 ZINC000102894855 535828859 /nfs/dbraw/zinc/82/88/59/535828859.db2.gz MKAWXXQMDSBXHJ-AYWGPLOBSA-N 0 0 472.541 5.933 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102717016 535828911 /nfs/dbraw/zinc/82/89/11/535828911.db2.gz UUGPWMBIDLCMEJ-AYWGPLOBSA-N 0 0 499.548 5.702 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000102733682 535829248 /nfs/dbraw/zinc/82/92/48/535829248.db2.gz TZTSHEYBQPALMK-MOBKVPTQSA-N 0 0 474.538 5.395 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000102705002 535829755 /nfs/dbraw/zinc/82/97/55/535829755.db2.gz DGOJHERNZXYZHZ-ZHHPLPSFSA-N 0 0 470.550 5.494 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccco3)sc2c1 ZINC000102707378 535829976 /nfs/dbraw/zinc/82/99/76/535829976.db2.gz OBIXZTVLYSKRFP-JBCNATCCSA-N 0 0 460.511 5.087 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3cccc(OC)c3)sc2c1 ZINC000102726801 535830152 /nfs/dbraw/zinc/83/01/52/535830152.db2.gz ITRCLWAUMNRYQU-AYWGPLOBSA-N 0 0 470.550 5.494 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102713896 535830171 /nfs/dbraw/zinc/83/01/71/535830171.db2.gz YGSUUHOIPAJADG-NPJIAGGLSA-N 0 0 482.605 6.608 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102706155 535830209 /nfs/dbraw/zinc/83/02/09/535830209.db2.gz VICHHSUICRTZMG-AYWGPLOBSA-N 0 0 488.634 6.670 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000102719567 535830229 /nfs/dbraw/zinc/83/02/29/535830229.db2.gz BJIJTEDDNBIVRB-HOGKFDNTSA-N 0 0 458.514 5.624 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000102715228 535830475 /nfs/dbraw/zinc/83/04/75/535830475.db2.gz JXFDJLNHAYPZDI-IUKMQXEJSA-N 0 0 496.632 6.783 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000102695029 535830530 /nfs/dbraw/zinc/83/05/30/535830530.db2.gz BQEMCPDHAPKXAT-ZHHPLPSFSA-N 0 0 470.550 5.494 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3OC)sc2c1 ZINC000102713036 535830733 /nfs/dbraw/zinc/83/07/33/535830733.db2.gz NGLWTDOVJSBSLY-AYWGPLOBSA-N 0 0 488.540 5.633 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102712333 535830790 /nfs/dbraw/zinc/83/07/90/535830790.db2.gz AWBIXGZMMHWXSA-HOGKFDNTSA-N 0 0 485.521 5.393 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000102715748 535830835 /nfs/dbraw/zinc/83/08/35/535830835.db2.gz WNZUGVUGYNGZHP-ZHHPLPSFSA-N 0 0 472.566 6.201 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccc(O)c3)sc2c1 ZINC000102699198 535831827 /nfs/dbraw/zinc/83/18/27/535831827.db2.gz AHXYTZCLCSUZJI-YDJIHCHBSA-N 0 0 462.552 5.252 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102712868 536539393 /nfs/dbraw/zinc/53/93/93/536539393.db2.gz DHBVQPDZSZBXQW-CJJGVWJISA-N 0 0 493.644 5.786 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccccc1F ZINC000102732903 536539892 /nfs/dbraw/zinc/53/98/92/536539892.db2.gz HLJSZJYMNKWNAU-CZNAVJSXSA-N 0 0 489.543 5.171 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccccc1 ZINC000102534410 536540017 /nfs/dbraw/zinc/54/00/17/536540017.db2.gz KZYHYOSBHWSIIJ-CZNAVJSXSA-N 0 0 471.553 5.032 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)cc1 ZINC000102503135 536568543 /nfs/dbraw/zinc/56/85/43/536568543.db2.gz GJKJDHIGWDGRNX-MRJHHRETSA-N 0 0 460.486 5.070 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102926909 536569121 /nfs/dbraw/zinc/56/91/21/536569121.db2.gz PGGIVRPOBUMEIR-MOBKVPTQSA-N 0 0 490.968 5.893 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1 ZINC000102535120 536569196 /nfs/dbraw/zinc/56/91/96/536569196.db2.gz OVJQPPWGTMXNFL-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(F)cc2)c1 ZINC000102711011 537073702 /nfs/dbraw/zinc/07/37/02/537073702.db2.gz NDUPBTNTJISWGX-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)c1 ZINC000102706619 537073755 /nfs/dbraw/zinc/07/37/55/537073755.db2.gz MPRFGIBGIZNQNS-ZHHPLPSFSA-N 0 0 470.550 5.548 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccc(OC)c2)c1 ZINC000102718527 537073932 /nfs/dbraw/zinc/07/39/32/537073932.db2.gz HGSXLKSAALGUIY-AYWGPLOBSA-N 0 0 486.549 5.248 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 ZINC000102484919 537073944 /nfs/dbraw/zinc/07/39/44/537073944.db2.gz ZVBVQXCBWYNHEI-NXLSWJSLSA-N 0 0 456.542 5.010 50 30 JKEARN COc1cccc(/C=C(\C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc2)c1 ZINC000096481954 537073963 /nfs/dbraw/zinc/07/39/63/537073963.db2.gz PNCYXTFELKXCRR-DIBXZPPDSA-N 0 0 468.553 5.343 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2F)c1 ZINC000102546751 537073989 /nfs/dbraw/zinc/07/39/89/537073989.db2.gz KIKBOOYTUSPPTQ-MOBKVPTQSA-N 0 0 474.513 5.379 50 30 JKEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl ZINC000096336841 537080211 /nfs/dbraw/zinc/08/02/11/537080211.db2.gz MBCDPKXWFKCZDU-HSZRJFAPSA-N 0 0 450.966 5.591 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2cccc(OC)c2)cc1 ZINC000000623228 553712301 /nfs/dbraw/zinc/71/23/01/553712301.db2.gz QFRKPZPSVYTXOR-KMRXNPHXSA-N 0 0 495.579 5.099 50 30 JKEARN COc1ccc([C@H](CC(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624399 553713202 /nfs/dbraw/zinc/71/32/02/553713202.db2.gz DJDJSRZITWQFQP-RBUKOAKNSA-N 0 0 489.399 5.519 50 30 JKEARN COc1ccc([C@@H](CC(=O)c2ccc(Cl)c(Cl)c2)[C@H](C#N)C(=O)N2CCCCC2)cc1OC ZINC000000624401 553713229 /nfs/dbraw/zinc/71/32/29/553713229.db2.gz DJDJSRZITWQFQP-MOPGFXCFSA-N 0 0 489.399 5.519 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000000626552 553714655 /nfs/dbraw/zinc/71/46/55/553714655.db2.gz NBRGFQXNTFSXQW-AREMUKBSSA-N 0 0 450.538 5.551 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000000626738 553714719 /nfs/dbraw/zinc/71/47/19/553714719.db2.gz HMOZUZWZQXGWHJ-DEOSSOPVSA-N 0 0 461.558 5.051 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccccc1OC ZINC000000629318 553716666 /nfs/dbraw/zinc/71/66/66/553716666.db2.gz WPTFVXPMUQKZKS-XDHUDOTRSA-N 0 0 451.950 5.273 50 30 JKEARN C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 ZINC000000634040 553720053 /nfs/dbraw/zinc/72/00/53/553720053.db2.gz UNDHJHICISFLLI-SANMLTNESA-N 0 0 467.521 5.502 50 30 JKEARN N#Cc1cccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4cccc(C#N)c4)cc3)cc2)c1 ZINC000000640669 553723475 /nfs/dbraw/zinc/72/34/75/553723475.db2.gz YDVRBCMKZLGRRE-UHFFFAOYSA-N 0 0 486.535 6.309 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC)cc1OC ZINC000000647998 553728987 /nfs/dbraw/zinc/72/89/87/553728987.db2.gz MWPLONPJNKCEJD-XHCCPWGMSA-N 0 0 491.584 5.026 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(COc2ccc(F)cc2)c(C)s1 ZINC000000647908 553729006 /nfs/dbraw/zinc/72/90/06/553729006.db2.gz WHKBTCGPWIFJNH-VWLOTQADSA-N 0 0 483.605 5.942 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccc(Cl)c1 ZINC000000647982 553729084 /nfs/dbraw/zinc/72/90/84/553729084.db2.gz YNSQPHWOCNCFRS-PIKZIKFNSA-N 0 0 456.973 6.569 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccc2OC)cc1OC ZINC000000648001 553729094 /nfs/dbraw/zinc/72/90/94/553729094.db2.gz MWPLONPJNKCEJD-WINIVTDRSA-N 0 0 491.584 5.026 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccccc1F ZINC000000648580 553729444 /nfs/dbraw/zinc/72/94/44/553729444.db2.gz QCZJTGCLIZURTA-OVBXVEMXSA-N 0 0 493.575 5.546 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1 ZINC000000648738 553729686 /nfs/dbraw/zinc/72/96/86/553729686.db2.gz MAQPPYLTTHWECM-RUZDIDTESA-N 0 0 499.966 5.598 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 ZINC000000651675 553733123 /nfs/dbraw/zinc/73/31/23/553733123.db2.gz OTPOSBILVPHWGM-RZFZLAGVSA-N 0 0 495.398 6.219 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 ZINC000000651673 553733154 /nfs/dbraw/zinc/73/31/54/553733154.db2.gz OTPOSBILVPHWGM-YEBMWUKDSA-N 0 0 495.398 6.219 50 30 JKEARN O=C1c2ccccc2N[C@@H](c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)N1O ZINC000000653783 553734503 /nfs/dbraw/zinc/73/45/03/553734503.db2.gz XAJXPQYRSNGXOX-HSZRJFAPSA-N 0 0 475.346 5.317 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1CSc1nc(C(F)F)cc(C)c1C#N ZINC000000654240 553734782 /nfs/dbraw/zinc/73/47/82/553734782.db2.gz AWEAKJRBMDDQEA-JOCHJYFZSA-N 0 0 482.512 5.456 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 ZINC000000654775 553735301 /nfs/dbraw/zinc/73/53/01/553735301.db2.gz DJGFQKHBFXVSOS-VWLOTQADSA-N 0 0 485.511 5.155 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000654595 553735323 /nfs/dbraw/zinc/73/53/23/553735323.db2.gz NHGGMQREABJAAP-NGOKVRLYSA-N 0 0 467.525 5.905 50 30 JKEARN CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000657991 553737382 /nfs/dbraw/zinc/73/73/82/553737382.db2.gz ZILNSNAOJHRWIG-UHFFFAOYSA-N 0 0 457.998 5.721 50 30 JKEARN CCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Cl ZINC000000661397 553739725 /nfs/dbraw/zinc/73/97/25/553739725.db2.gz WLMHMNUIYPRQPD-UHFFFAOYSA-N 0 0 462.417 6.365 50 30 JKEARN COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1 ZINC000000662347 553740275 /nfs/dbraw/zinc/74/02/75/553740275.db2.gz YZUHMCXFJJLIKW-UHFFFAOYSA-N 0 0 499.617 6.291 50 30 JKEARN COc1cc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000662452 553740325 /nfs/dbraw/zinc/74/03/25/553740325.db2.gz KLQKXKVYIHFCOI-MHZLTWQESA-N 0 0 468.553 5.854 50 30 JKEARN C[C@H]1CCc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)c(C#N)c(C(F)(F)F)c2C1 ZINC000000663976 553740803 /nfs/dbraw/zinc/74/08/03/553740803.db2.gz XBYXVMBQJRDUTH-JTQLQIEISA-N 0 0 457.880 5.620 50 30 JKEARN O=C(COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl)Nc1ccccc1 ZINC000000665736 553741984 /nfs/dbraw/zinc/74/19/84/553741984.db2.gz CXHDQBIMYBVQFZ-UHFFFAOYSA-N 0 0 477.944 5.486 50 30 JKEARN Cc1cccc(NC(=O)COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Cl)c1 ZINC000000665734 553741999 /nfs/dbraw/zinc/74/19/99/553741999.db2.gz HFSZPFUUXOKJSR-UHFFFAOYSA-N 0 0 491.971 5.794 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC(C)C)cc1 ZINC000000666819 553742841 /nfs/dbraw/zinc/74/28/41/553742841.db2.gz SJEVRCWITSAGFZ-LYZGTLIUSA-N 0 0 489.612 5.796 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000000666815 553742908 /nfs/dbraw/zinc/74/29/08/553742908.db2.gz WMCWEIZXPFARRB-DEOSSOPVSA-N 0 0 465.977 5.696 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000668513 553743891 /nfs/dbraw/zinc/74/38/91/553743891.db2.gz HYUSPDDMULAOOD-IBVKSMDESA-N 0 0 469.972 5.735 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1OCc1ccccc1 ZINC000000670838 553745069 /nfs/dbraw/zinc/74/50/69/553745069.db2.gz LZOBUTUXJXUMAW-PMERELPUSA-N 0 0 496.607 6.437 50 30 JKEARN Brc1ccc(/C=N/c2ccc(/N=C/c3ccc(Br)s3)cc2)s1 ZINC000000671654 553745636 /nfs/dbraw/zinc/74/56/36/553745636.db2.gz RTEIIJSCGMVIKY-LQGKIZFRSA-N 0 0 454.212 6.836 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)C[C@@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(C)=O ZINC000000672443 553746117 /nfs/dbraw/zinc/74/61/17/553746117.db2.gz KBOQJEPTDFCZTR-URAOTHONSA-N 0 0 482.580 6.014 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000000673636 553746704 /nfs/dbraw/zinc/74/67/04/553746704.db2.gz OPOOREJZBGIOMZ-VWLOTQADSA-N 0 0 496.003 5.705 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@@H](c1ccccc1)C[C@@H]3C(F)(F)F)CCCC2 ZINC000000673760 553746933 /nfs/dbraw/zinc/74/69/33/553746933.db2.gz AQCBUMBLDPOOBX-IEBWSBKVSA-N 0 0 471.508 5.608 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@H](c1ccccc1)C[C@@H]3C(F)(F)F)CCCC2 ZINC000000673761 553746997 /nfs/dbraw/zinc/74/69/97/553746997.db2.gz AQCBUMBLDPOOBX-PKOBYXMFSA-N 0 0 471.508 5.608 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000674293 553747819 /nfs/dbraw/zinc/74/78/19/553747819.db2.gz HRQIFKIVRMXYFZ-UWJYYQICSA-N 0 0 463.496 5.032 50 30 biogenic JKEARN N#Cc1c2c(sc1NC(=O)c1cc3n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N3)CCCCC2 ZINC000000674762 553748325 /nfs/dbraw/zinc/74/83/25/553748325.db2.gz LULYLQDGOSHEJK-RDTXWAMCSA-N 0 0 475.496 5.591 50 30 JKEARN COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1O ZINC000000675966 553749545 /nfs/dbraw/zinc/74/95/45/553749545.db2.gz MFCJKSXAZUCNCY-CVKSISIWSA-N 0 0 454.442 5.634 50 30 JKEARN CC(C)Oc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000000680078 553753061 /nfs/dbraw/zinc/75/30/61/553753061.db2.gz IZXWIWJUAHESNZ-UHFFFAOYSA-N 0 0 486.450 6.210 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c(OC)c1 ZINC000000682678 553754604 /nfs/dbraw/zinc/75/46/04/553754604.db2.gz MXZHEVNLJAZPSZ-NDEPHWFRSA-N 0 0 482.580 6.161 50 30 JKEARN CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000000682673 553754645 /nfs/dbraw/zinc/75/46/45/553754645.db2.gz UHMQJZKDWLEYDG-QFIPXVFZSA-N 0 0 457.496 5.458 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000000682636 553754698 /nfs/dbraw/zinc/75/46/98/553754698.db2.gz MZBSDRDMSLSRIA-SANMLTNESA-N 0 0 467.525 6.052 50 30 JKEARN CCN(CC)c1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccccc3)C2)cc1 ZINC000000685696 553756294 /nfs/dbraw/zinc/75/62/94/553756294.db2.gz KSXUUEVWOWFWOE-DLLPINGYSA-N 0 0 479.624 6.453 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000689579 553758848 /nfs/dbraw/zinc/75/88/48/553758848.db2.gz DSVBMLRFNHTPJG-XMMPIXPASA-N 0 0 464.537 5.086 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000690514 553758858 /nfs/dbraw/zinc/75/88/58/553758858.db2.gz PKKHMCPDQSLQQU-PZGXJGMVSA-N 0 0 495.598 5.892 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(COc4ccc(F)cc4)o3)sc2C1 ZINC000000695531 553759918 /nfs/dbraw/zinc/75/99/18/553759918.db2.gz NCLYXTKBNNQXPH-HNNXBMFYSA-N 0 0 452.551 6.334 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)o1 ZINC000000702697 553761339 /nfs/dbraw/zinc/76/13/39/553761339.db2.gz FTCDQEDDLVTOOH-URXFXBBRSA-N 0 0 459.498 5.138 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Oc3ccccc3)c2)o1 ZINC000000702698 553761360 /nfs/dbraw/zinc/76/13/60/553761360.db2.gz FTCDQEDDLVTOOH-XUZZJYLKSA-N 0 0 459.498 5.138 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000000702701 553761380 /nfs/dbraw/zinc/76/13/80/553761380.db2.gz WNXKQAZEMSSVQY-AHWVRZQESA-N 0 0 469.537 5.545 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000000702763 553761662 /nfs/dbraw/zinc/76/16/62/553761662.db2.gz CTQBMWJOSBJIJE-DEOSSOPVSA-N 0 0 459.542 5.754 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000000702964 553761689 /nfs/dbraw/zinc/76/16/89/553761689.db2.gz SQMILJSRUFASAH-RUZDIDTESA-N 0 0 483.568 5.595 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000702738 553761749 /nfs/dbraw/zinc/76/17/49/553761749.db2.gz JEIBICMTVOLSBK-AREMUKBSSA-N 0 0 499.950 6.291 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3cccc(O)c3)sc2c1 ZINC000000703120 553762055 /nfs/dbraw/zinc/76/20/55/553762055.db2.gz CWGJFNJCDAHRJF-QHCPKHFHSA-N 0 0 482.517 5.839 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000000703116 553762079 /nfs/dbraw/zinc/76/20/79/553762079.db2.gz JJKYKZXLAZFIPK-DEOSSOPVSA-N 0 0 496.544 6.142 50 30 JKEARN CCOc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Cl)cc3)o2)ccc1O ZINC000000706290 553763749 /nfs/dbraw/zinc/76/37/49/553763749.db2.gz SSFFGQBLZKDCRH-LQKURTRISA-N 0 0 457.917 6.770 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000000707274 553764118 /nfs/dbraw/zinc/76/41/18/553764118.db2.gz DDCFRWYKWMPPRP-LJAQVGFWSA-N 0 0 475.544 7.080 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000708144 553764953 /nfs/dbraw/zinc/76/49/53/553764953.db2.gz VDONTKQMPPHCMR-FIPFOOKPSA-N 0 0 467.540 5.931 50 30 JKEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000000709406 553765456 /nfs/dbraw/zinc/76/54/56/553765456.db2.gz WKPWMNRDRWUPQB-HAWMADMCSA-N 0 0 489.915 5.956 50 30 JKEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)c1OC ZINC000000709520 553765465 /nfs/dbraw/zinc/76/54/65/553765465.db2.gz DLADOAYNOOCYAW-QUGAMOGWSA-N 0 0 460.961 6.337 50 30 biogenic,in-vitro JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 ZINC000000709610 553765624 /nfs/dbraw/zinc/76/56/24/553765624.db2.gz OJMWFVLFGLBCOF-XGCWNURASA-N 0 0 472.541 5.398 50 30 JKEARN COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000000709701 553765690 /nfs/dbraw/zinc/76/56/90/553765690.db2.gz OAFVNLBGYWRVRI-LBEKAKSKSA-N 0 0 486.568 5.701 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(F)c2)cc1OC ZINC000000709750 553765885 /nfs/dbraw/zinc/76/58/85/553765885.db2.gz BNVMNDMPSBCPFO-SOKVYYICSA-N 0 0 462.496 5.962 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2C(F)(F)F)cc1OC ZINC000000709742 553765937 /nfs/dbraw/zinc/76/59/37/553765937.db2.gz XARIKKKVMUHCHJ-SOKVYYICSA-N 0 0 494.513 6.702 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1OC ZINC000000709741 553765946 /nfs/dbraw/zinc/76/59/46/553765946.db2.gz XARIKKKVMUHCHJ-XGCWNURASA-N 0 0 494.513 6.702 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000000710573 553766341 /nfs/dbraw/zinc/76/63/41/553766341.db2.gz NEZAOLCNYBPFOX-HSZRJFAPSA-N 0 0 455.476 5.459 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2 ZINC000000710640 553766352 /nfs/dbraw/zinc/76/63/52/553766352.db2.gz INSVBKASFRTAHE-CRICUBBOSA-N 0 0 463.350 6.568 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000000710574 553766387 /nfs/dbraw/zinc/76/63/87/553766387.db2.gz NEZAOLCNYBPFOX-QHCPKHFHSA-N 0 0 455.476 5.459 50 30 JKEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC(F)(F)Cl)cc3)S2)c(C)c1 ZINC000000710529 553766391 /nfs/dbraw/zinc/76/63/91/553766391.db2.gz OOLIUENMFXLUKH-MQPOEVEDSA-N 0 0 467.925 5.061 50 30 JKEARN COc1cccc(/C=N/c2ccc3nc(SCC(=O)NCCc4ccccc4)sc3c2)c1O ZINC000000713843 553767469 /nfs/dbraw/zinc/76/74/69/553767469.db2.gz OQSPRKPWBVGCAX-JFLMPSFJSA-N 0 0 477.611 5.212 50 30 JKEARN Cc1c(C)c([N+](=O)[O-])ccc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)o1 ZINC000000713892 553767533 /nfs/dbraw/zinc/76/75/33/553767533.db2.gz AGFCVYSFIICPOY-UHFFFAOYSA-N 0 0 489.568 6.872 50 30 JKEARN CCOC(=O)COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000713090 553767571 /nfs/dbraw/zinc/76/75/71/553767571.db2.gz YFRLUCPBVBWMMR-LJAQVGFWSA-N 0 0 485.580 6.100 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2cccc(F)c2)c(OC)c1 ZINC000000715983 553768601 /nfs/dbraw/zinc/76/86/01/553768601.db2.gz VNBAXXXDBVUELI-SANMLTNESA-N 0 0 493.575 5.580 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000000717236 553769340 /nfs/dbraw/zinc/76/93/40/553769340.db2.gz FHJGOSHIILEXPP-XMMPIXPASA-N 0 0 475.928 5.158 50 30 biogenic,in-vitro JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000000717043 553769348 /nfs/dbraw/zinc/76/93/48/553769348.db2.gz BPOZOAGOPKFKDE-ZBLYBZFDSA-N 0 0 485.605 5.862 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000000717045 553769354 /nfs/dbraw/zinc/76/93/54/553769354.db2.gz BPOZOAGOPKFKDE-IDISGSTGSA-N 0 0 485.605 5.862 50 30 JKEARN COc1cc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC ZINC000000718035 553769788 /nfs/dbraw/zinc/76/97/88/553769788.db2.gz NSNQQXFSYVUFLB-WVDZOPJMSA-N 0 0 490.987 6.345 50 30 JKEARN COc1cc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc1OC ZINC000000718034 553769830 /nfs/dbraw/zinc/76/98/30/553769830.db2.gz NSNQQXFSYVUFLB-HJWYETAXSA-N 0 0 490.987 6.345 50 30 JKEARN O=C(C1CC1)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(F)cc1 ZINC000000718086 553770073 /nfs/dbraw/zinc/77/00/73/553770073.db2.gz DAUXWKPLXFVIIO-WTYVLRPYSA-N 0 0 486.974 6.790 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccs3)CC(=O)C2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000000718094 553770096 /nfs/dbraw/zinc/77/00/96/553770096.db2.gz NFZPJTXWBBCGAD-SSOJOUAXSA-N 0 0 482.527 6.687 50 30 JKEARN CC(=O)Oc1cccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)c1 ZINC000000718104 553770181 /nfs/dbraw/zinc/77/01/81/553770181.db2.gz XLODKTCTUZNULE-ZTOMLWHTSA-N 0 0 466.537 5.532 50 30 JKEARN CC(=O)Oc1cccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)c1 ZINC000000718106 553770198 /nfs/dbraw/zinc/77/01/98/553770198.db2.gz XLODKTCTUZNULE-KPURRNSFSA-N 0 0 466.537 5.532 50 30 JKEARN O=C(C1CC1)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(F)cc1 ZINC000000718087 553770227 /nfs/dbraw/zinc/77/02/27/553770227.db2.gz DAUXWKPLXFVIIO-MMTVBGGISA-N 0 0 486.974 6.790 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@@H]1c1cccs1 ZINC000000718137 553770247 /nfs/dbraw/zinc/77/02/47/553770247.db2.gz IKQRYZMCLVNHLZ-WRONEBCDSA-N 0 0 484.665 7.356 50 30 JKEARN CC(=O)Oc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)c1 ZINC000000718103 553770266 /nfs/dbraw/zinc/77/02/66/553770266.db2.gz XLODKTCTUZNULE-PZGXJGMVSA-N 0 0 466.537 5.532 50 30 JKEARN CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)s1 ZINC000000718189 553770365 /nfs/dbraw/zinc/77/03/65/553770365.db2.gz PMNKPWZDMFFPCI-SOKVYYICSA-N 0 0 460.599 6.307 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000000718269 553770393 /nfs/dbraw/zinc/77/03/93/553770393.db2.gz VRJUSSBQRCHZMI-SKCUWOTOSA-N 0 0 466.537 5.394 50 30 JKEARN CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)s1 ZINC000000718187 553770421 /nfs/dbraw/zinc/77/04/21/553770421.db2.gz PMNKPWZDMFFPCI-CRYYWNKWSA-N 0 0 460.599 6.307 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccs3)CC(=O)C2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000000718212 553770475 /nfs/dbraw/zinc/77/04/75/553770475.db2.gz PNUSRDRSZUNQKB-WINIVTDRSA-N 0 0 486.593 5.845 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)c1 ZINC000000719235 553770844 /nfs/dbraw/zinc/77/08/44/553770844.db2.gz SXZCXOOZTVLGKD-QFIPXVFZSA-N 0 0 478.342 5.549 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1 ZINC000000719830 553771518 /nfs/dbraw/zinc/77/15/18/553771518.db2.gz OXIVWMAVUPUMCJ-OQRWROFFSA-N 0 0 460.961 6.337 50 30 JKEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)c(OC)c1OC ZINC000000720703 553772223 /nfs/dbraw/zinc/77/22/23/553772223.db2.gz QBFAMPIUGRFWST-MYYSRTQBSA-N 0 0 462.571 5.753 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000000720543 553772236 /nfs/dbraw/zinc/77/22/36/553772236.db2.gz GIRPQDHFVCPOHR-IQMFZBJNSA-N 0 0 456.489 6.626 50 30 JKEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000000720544 553772238 /nfs/dbraw/zinc/77/22/38/553772238.db2.gz GIRPQDHFVCPOHR-WNSKOXEYSA-N 0 0 456.489 6.626 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n1)CCCC2 ZINC000000721052 553772803 /nfs/dbraw/zinc/77/28/03/553772803.db2.gz ZKCOOHULDFZGBA-UHFFFAOYSA-N 0 0 485.466 5.618 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000726478 553774240 /nfs/dbraw/zinc/77/42/40/553774240.db2.gz BGRISUZBFZETHN-XMMPIXPASA-N 0 0 453.579 5.184 50 30 JKEARN COc1ccccc1-c1cc(-c2ccccc2)nc(S[C@@H](C(N)=O)c2ccccc2)c1C#N ZINC000000727255 553774535 /nfs/dbraw/zinc/77/45/35/553774535.db2.gz YYFLWMBFSNWJJO-RUZDIDTESA-N 0 0 451.551 5.615 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000000728604 553774789 /nfs/dbraw/zinc/77/47/89/553774789.db2.gz OWDCJOHRNPHDFL-DWACAAAGSA-N 0 0 471.597 5.933 50 30 JKEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2Cl)cc1OC ZINC000000729666 553775239 /nfs/dbraw/zinc/77/52/39/553775239.db2.gz CFZKWFHFGHRPIT-WRHNGFHOSA-N 0 0 474.988 6.727 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC2CCCC2)[C@@H]3c2cccs2)c1 ZINC000000729668 553775241 /nfs/dbraw/zinc/77/52/41/553775241.db2.gz GFCAWCOILOJCFU-DWXRJYCRSA-N 0 0 463.599 5.604 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1N2 ZINC000000729574 553775253 /nfs/dbraw/zinc/77/52/53/553775253.db2.gz TWQKDUQVTPTQCC-OZAJXLCCSA-N 0 0 450.947 6.110 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc1OC ZINC000000729568 553775272 /nfs/dbraw/zinc/77/52/72/553775272.db2.gz ZFXNLNXYSGGIRB-JMQGSBJISA-N 0 0 458.533 6.213 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cccc(C(F)(F)F)c1)sc1c2CCCC1 ZINC000000729884 553775593 /nfs/dbraw/zinc/77/55/93/553775593.db2.gz GHCGXJKZMATSSF-UHFFFAOYSA-N 0 0 479.549 5.272 50 30 JKEARN C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccncc1 ZINC000000778330 553778214 /nfs/dbraw/zinc/77/82/14/553778214.db2.gz GUIVILNYKKJLOG-UHFFFAOYSA-N 0 0 457.584 5.448 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000000781271 553779383 /nfs/dbraw/zinc/77/93/83/553779383.db2.gz LEDDDFCOFVEANL-UPCLLVRISA-N 0 0 475.566 5.088 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000000781257 553779389 /nfs/dbraw/zinc/77/93/89/553779389.db2.gz YNUDRUSAHYCTBC-NIYFSFCBSA-N 0 0 491.609 5.521 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000000781235 553779395 /nfs/dbraw/zinc/77/93/95/553779395.db2.gz WXPUMAVDFOCUSY-UPCLLVRISA-N 0 0 497.613 5.087 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000000781105 553779431 /nfs/dbraw/zinc/77/94/31/553779431.db2.gz XXZNPQMFIQVQRH-XBBWARJSSA-N 0 0 486.568 5.788 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781294 553779545 /nfs/dbraw/zinc/77/95/45/553779545.db2.gz MZSDNCZKASVHGO-OPAMFIHVSA-N 0 0 475.532 6.080 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc2ccccc21 ZINC000000781354 553779557 /nfs/dbraw/zinc/77/95/57/553779557.db2.gz ZWVDLLBKIRMJAZ-MMTVBGGISA-N 0 0 483.564 5.392 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1c(F)cccc1Cl ZINC000000781348 553779565 /nfs/dbraw/zinc/77/95/65/553779565.db2.gz WPVAQSLILCRTAV-SGANQWHYSA-N 0 0 485.939 5.031 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781295 553779577 /nfs/dbraw/zinc/77/95/77/553779577.db2.gz MZSDNCZKASVHGO-ZHRRBRCNSA-N 0 0 475.532 6.080 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000000781610 553779895 /nfs/dbraw/zinc/77/98/95/553779895.db2.gz AQXDLQFNWJGQEU-NIYFSFCBSA-N 0 0 473.569 5.992 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4cccs4)C3)[C@H]2c2cccs2)cc1 ZINC000000781682 553779942 /nfs/dbraw/zinc/77/99/42/553779942.db2.gz BAVQILLWTOOIGC-DWXRJYCRSA-N 0 0 491.634 5.923 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1 ZINC000000781628 553779944 /nfs/dbraw/zinc/77/99/44/553779944.db2.gz GEZUYJWXMVRHHQ-XHCCPWGMSA-N 0 0 475.560 5.682 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000000781705 553780204 /nfs/dbraw/zinc/78/02/04/553780204.db2.gz FTUZWDGZDCZPJY-AFMDSPMNSA-N 0 0 475.635 5.957 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2cccc(F)c2)cc1 ZINC000000797789 553782823 /nfs/dbraw/zinc/78/28/23/553782823.db2.gz KCYOSJBFRUKBRF-XMMPIXPASA-N 0 0 455.485 5.146 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000000797778 553782891 /nfs/dbraw/zinc/78/28/91/553782891.db2.gz SQMATEZEVYXOLH-RUZDIDTESA-N 0 0 485.511 5.155 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCc1ccc(F)cc1 ZINC000000797857 553783157 /nfs/dbraw/zinc/78/31/57/553783157.db2.gz MXDYEQADULLLGW-DEOSSOPVSA-N 0 0 455.485 5.146 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000000801154 553784169 /nfs/dbraw/zinc/78/41/69/553784169.db2.gz GKXRCCJVLNUUMQ-RUZDIDTESA-N 0 0 489.955 5.200 50 30 biogenic JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2OC)cc1 ZINC000000808732 553784738 /nfs/dbraw/zinc/78/47/38/553784738.db2.gz NSVKQKRQFRPDOW-NFQMXDRXSA-N 0 0 475.585 5.265 50 30 JKEARN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)ccc1OC(C)=O ZINC000000808729 553784797 /nfs/dbraw/zinc/78/47/97/553784797.db2.gz PETMOAGLWOVPJD-URAOTHONSA-N 0 0 498.579 5.999 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(SC)cc2)cc1OC ZINC000000812858 553785065 /nfs/dbraw/zinc/78/50/65/553785065.db2.gz YTUDGGDPIZUYGU-HMILPKGGSA-N 0 0 472.610 6.405 50 30 JKEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC ZINC000000812837 553785078 /nfs/dbraw/zinc/78/50/78/553785078.db2.gz HZILJFBKWHGTBS-HFJWLAOPSA-N 0 0 456.542 5.692 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000000820720 553786132 /nfs/dbraw/zinc/78/61/32/553786132.db2.gz JKBAOVBIZRCOFX-MUUNZHRXSA-N 0 0 463.537 6.848 50 30 JKEARN COc1c(Cl)cc(Cl)cc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000000820489 553786149 /nfs/dbraw/zinc/78/61/49/553786149.db2.gz LCBNYEDRDKCQMH-IBGZPJMESA-N 0 0 452.378 5.558 50 30 JKEARN COc1cc(Br)c(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000821162 553786435 /nfs/dbraw/zinc/78/64/35/553786435.db2.gz NSTXZNRTRBMSSY-UHFFFAOYSA-N 0 0 488.422 5.440 50 30 JKEARN COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(OCc3ccccc3)c(OC)c2)ccc1O ZINC000000823941 553787336 /nfs/dbraw/zinc/78/73/36/553787336.db2.gz KJRWYYJVEXIXAR-UXHLAJHPSA-N 0 0 479.536 6.054 50 30 JKEARN COc1ccc(-c2oc(/N=C/c3ccc(OC)c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000000827330 553788933 /nfs/dbraw/zinc/78/89/33/553788933.db2.gz JIVWDMGHFDULCA-MUFRIFMGSA-N 0 0 483.480 6.170 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000000844142 553794755 /nfs/dbraw/zinc/79/47/55/553794755.db2.gz CMDPTNMZFPWNDY-GAJHUEQPSA-N 0 0 456.369 5.918 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccc(Br)cc1 ZINC000000844317 553794852 /nfs/dbraw/zinc/79/48/52/553794852.db2.gz FRWBIXHXZYUUFA-QRQCRPRQSA-N 0 0 486.793 5.637 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n1)CCCCC2 ZINC000000845075 553795450 /nfs/dbraw/zinc/79/54/50/553795450.db2.gz ZDOFQHDLYXNTEB-UHFFFAOYSA-N 0 0 481.503 5.869 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)sc2C1 ZINC000000845091 553795456 /nfs/dbraw/zinc/79/54/56/553795456.db2.gz BLXFUKQLPOACMX-LLVKDONJSA-N 0 0 471.464 5.318 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccccc3)c2C#N)cc1 ZINC000000845371 553796125 /nfs/dbraw/zinc/79/61/25/553796125.db2.gz LKEJBEVOLQIEPC-UHFFFAOYSA-N 0 0 465.578 6.335 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O ZINC000000847669 553796678 /nfs/dbraw/zinc/79/66/78/553796678.db2.gz GFRPUCYBNXOADN-NFQMXDRXSA-N 0 0 491.584 5.113 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1 ZINC000000847695 553796699 /nfs/dbraw/zinc/79/66/99/553796699.db2.gz VQFUQRCUHGDMSV-KDYSTLNUSA-N 0 0 475.585 5.407 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000000847694 553796721 /nfs/dbraw/zinc/79/67/21/553796721.db2.gz VQFUQRCUHGDMSV-ZBLYBZFDSA-N 0 0 475.585 5.407 50 30 JKEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1 ZINC000000848040 553796990 /nfs/dbraw/zinc/79/69/90/553796990.db2.gz WAEMYDGMLNXCGQ-ZBLYBZFDSA-N 0 0 474.601 5.076 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000000848018 553797012 /nfs/dbraw/zinc/79/70/12/553797012.db2.gz NFXOEKCCTFJGGL-SETSBSEESA-N 0 0 493.603 5.843 50 30 JKEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc3ccccc32)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000848072 553797015 /nfs/dbraw/zinc/79/70/15/553797015.db2.gz LNTKNAOVHRVITB-RNWIMVQKSA-N 0 0 465.593 6.401 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000000848117 553797209 /nfs/dbraw/zinc/79/72/09/553797209.db2.gz SPDHKXRCDRLSDH-QCDSWUKFSA-N 0 0 493.603 6.190 50 30 JKEARN CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000000853717 553799162 /nfs/dbraw/zinc/79/91/62/553799162.db2.gz ZLGFRQDQXPSRLJ-LYZGTLIUSA-N 0 0 487.596 5.638 50 30 JKEARN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)sc2c1CCCC2 ZINC000000854141 553799376 /nfs/dbraw/zinc/79/93/76/553799376.db2.gz ZNFMGMCELMZSQQ-UHFFFAOYSA-N 0 0 498.457 5.232 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000000856597 553800537 /nfs/dbraw/zinc/80/05/37/553800537.db2.gz KTWFTMYZABQFJW-JMQGSBJISA-N 0 0 486.568 5.701 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000000857642 553801137 /nfs/dbraw/zinc/80/11/37/553801137.db2.gz WNQIDTLMDJMSMG-PMERELPUSA-N 0 0 480.608 6.819 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000000861015 553801878 /nfs/dbraw/zinc/80/18/78/553801878.db2.gz JZTMANRDBQZJEA-LGGPFLRQSA-N 0 0 475.544 6.535 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000861229 553801919 /nfs/dbraw/zinc/80/19/19/553801919.db2.gz SUQWTUNJJNSLTP-RBJSKKJNSA-N 0 0 464.565 5.229 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000000861397 553802213 /nfs/dbraw/zinc/80/22/13/553802213.db2.gz WGDSMXVQUOJQML-IBVKSMDESA-N 0 0 490.556 5.164 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccc(Cl)c2)cc1OC ZINC000000863416 553803579 /nfs/dbraw/zinc/80/35/79/553803579.db2.gz QQDHVQDHDXBCAJ-SIBVEZHUSA-N 0 0 496.003 5.670 50 30 JKEARN CC(=O)N1c2ccc(C(=O)c3ccccc3)cc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000000864955 553804135 /nfs/dbraw/zinc/80/41/35/553804135.db2.gz AESHMPQPLHSLLV-AREMUKBSSA-N 0 0 454.526 5.674 50 30 JKEARN N#Cc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1 ZINC000000865791 553804910 /nfs/dbraw/zinc/80/49/10/553804910.db2.gz WXGRCMIFUXXSRJ-JSGCOSHPSA-N 0 0 496.312 5.491 50 30 JKEARN N#Cc1ccc(NC(=O)c2nn3c(c2Cl)N[C@@H](c2ccc(Cl)cc2)C[C@H]3C(F)(F)F)cc1 ZINC000000867023 553806933 /nfs/dbraw/zinc/80/69/33/553806933.db2.gz AEVNXVJJHKZGRN-CVEARBPZSA-N 0 0 480.277 5.974 50 30 JKEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ccccc3N2C(=O)C(F)(F)F)cc1 ZINC000000867314 553807144 /nfs/dbraw/zinc/80/71/44/553807144.db2.gz DAOOKTDKSRSHHO-FYSMJZIKSA-N 0 0 482.458 5.751 50 30 JKEARN CCOc1cc(Br)c(Br)c(/C=N/c2ccc(OC)c(OC)c2)c1O ZINC000000868329 553807524 /nfs/dbraw/zinc/80/75/24/553807524.db2.gz NJUIRLYUTXPIQK-AWQFTUOYSA-N 0 0 459.134 5.084 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)cc2)cc1 ZINC000000883305 553820303 /nfs/dbraw/zinc/82/03/03/553820303.db2.gz LRXXAANYTHRFMS-NGOKVRLYSA-N 0 0 454.526 5.600 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)cc2)cc1OC ZINC000000883319 553820314 /nfs/dbraw/zinc/82/03/14/553820314.db2.gz LCJJNZUNALVNOD-ACSYHNTCSA-N 0 0 484.552 5.609 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)cc2)cc1OC ZINC000000883316 553820421 /nfs/dbraw/zinc/82/04/21/553820421.db2.gz LCJJNZUNALVNOD-OLILMLBXSA-N 0 0 484.552 5.609 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H]3c3cccs3)C2)cc1 ZINC000000893631 553830393 /nfs/dbraw/zinc/83/03/93/553830393.db2.gz YLJBCKABLOJBIV-VOIUYBSRSA-N 0 0 498.526 6.220 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000000909271 553840860 /nfs/dbraw/zinc/84/08/60/553840860.db2.gz ALRWVJBHLDSTHQ-JIPXPUAJSA-N 0 0 474.601 5.074 50 30 JKEARN N#Cc1c(NC(=O)COc2ccc3c(c2)occ(-c2ccccc2Cl)c3=O)sc2c1CCC2 ZINC000000938891 553875732 /nfs/dbraw/zinc/87/57/32/553875732.db2.gz KKKVNHVOABGGQC-UHFFFAOYSA-N 0 0 476.941 5.553 50 30 JKEARN Cc1c(OCC(=O)Nc2sc3c(c2C#N)CCC3)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000000950225 553880796 /nfs/dbraw/zinc/88/07/96/553880796.db2.gz DERIVCAFKSZRSN-UHFFFAOYSA-N 0 0 456.523 5.208 50 30 JKEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)c1 ZINC000000959825 553885714 /nfs/dbraw/zinc/88/57/14/553885714.db2.gz OSHNBRNHNGRMOV-OAQYLSRUSA-N 0 0 475.570 5.056 50 30 JKEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)c1 ZINC000000959826 553885759 /nfs/dbraw/zinc/88/57/59/553885759.db2.gz OSHNBRNHNGRMOV-NRFANRHFSA-N 0 0 475.570 5.056 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000000970063 553886960 /nfs/dbraw/zinc/88/69/60/553886960.db2.gz YIHAYLTWOMMOSQ-ZTOMLWHTSA-N 0 0 480.564 5.784 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1Cl ZINC000000970935 553887230 /nfs/dbraw/zinc/88/72/30/553887230.db2.gz MVNKIAJLZUVJRU-ZUOKHONESA-N 0 0 458.341 5.241 50 30 JKEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@H]1c1ccccc1Cl ZINC000000970937 553887479 /nfs/dbraw/zinc/88/74/79/553887479.db2.gz MVNKIAJLZUVJRU-RNODOKPDSA-N 0 0 458.341 5.241 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000000975993 553888409 /nfs/dbraw/zinc/88/84/09/553888409.db2.gz HESCHJPDMYMPIQ-NRFANRHFSA-N 0 0 476.872 5.250 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3OC)n2)cc1 ZINC000000976594 553889006 /nfs/dbraw/zinc/88/90/06/553889006.db2.gz BYSYOAKNGHMCFE-UHFFFAOYSA-N 0 0 481.577 6.035 50 30 JKEARN Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(SCC(=O)Nc3c(C)cc(C)cc3C)n2)cc1 ZINC000000978545 553889923 /nfs/dbraw/zinc/88/99/23/553889923.db2.gz VPILQFYCEURLDE-UHFFFAOYSA-N 0 0 467.594 6.845 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000000979474 553890435 /nfs/dbraw/zinc/89/04/35/553890435.db2.gz UDRVBBMMTVUYNQ-UHFFFAOYSA-N 0 0 457.998 5.760 50 30 JKEARN COCc1cc(C)nc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1C#N ZINC000000983468 553892496 /nfs/dbraw/zinc/89/24/96/553892496.db2.gz TUCWTQYRXFSVJE-UHFFFAOYSA-N 0 0 489.420 5.025 50 30 JKEARN CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)c(C)n1 ZINC000000985529 553893143 /nfs/dbraw/zinc/89/31/43/553893143.db2.gz FGVMSGZDOANVQA-UHFFFAOYSA-N 0 0 471.645 6.410 50 30 JKEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000985528 553893255 /nfs/dbraw/zinc/89/32/55/553893255.db2.gz KBPCIBGIMZXRQJ-UHFFFAOYSA-N 0 0 485.624 6.599 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(C)C)[C@H]3c3cccc(F)c3)C2)cc1 ZINC000000986547 553893392 /nfs/dbraw/zinc/89/33/92/553893392.db2.gz LRDZHUMZLFWVCR-LGGPFLRQSA-N 0 0 484.571 6.391 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000000989550 553894301 /nfs/dbraw/zinc/89/43/01/553894301.db2.gz GCVCDMCSKKOQSO-YZSQISJMSA-N 0 0 451.364 5.333 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COc2ccccc2)c1 ZINC000000996241 553897517 /nfs/dbraw/zinc/89/75/17/553897517.db2.gz WKANIWBEOBYRQI-RUZDIDTESA-N 0 0 461.558 5.051 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccc(Br)cc1)[C@H]2c1ccco1 ZINC000000997063 553897959 /nfs/dbraw/zinc/89/79/59/553897959.db2.gz MRUIARCXIJNIIQ-DEOSSOPVSA-N 0 0 491.385 6.499 50 30 JKEARN COc1c(Cl)cc(Cl)cc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(C)=O ZINC000000997841 553898109 /nfs/dbraw/zinc/89/81/09/553898109.db2.gz XSUCPMUABXFSQS-QFIPXVFZSA-N 0 0 459.373 6.165 50 30 JKEARN COc1c(Cl)cc(Cl)cc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(C)=O ZINC000000997840 553898113 /nfs/dbraw/zinc/89/81/13/553898113.db2.gz XSUCPMUABXFSQS-JOCHJYFZSA-N 0 0 459.373 6.165 50 30 JKEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000000997970 553898208 /nfs/dbraw/zinc/89/82/08/553898208.db2.gz RJQHLDOZVIELRQ-WOJGMQOQSA-N 0 0 470.304 5.509 50 30 JKEARN Cc1ccsc1[C@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000001002418 553898775 /nfs/dbraw/zinc/89/87/75/553898775.db2.gz LCIHBDHIEMSISD-FNZWTVRRSA-N 0 0 469.610 5.760 50 30 JKEARN Cc1ccsc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000001002421 553898795 /nfs/dbraw/zinc/89/87/95/553898795.db2.gz LCIHBDHIEMSISD-FQRUVTKNSA-N 0 0 469.610 5.760 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1 ZINC000001002877 553898804 /nfs/dbraw/zinc/89/88/04/553898804.db2.gz ZSZZDYZGDIYWKJ-QHCPKHFHSA-N 0 0 486.362 5.152 50 30 JKEARN O=C1/C(=C/c2ccc(F)cc2F)S/C(=N\c2ccc3c(c2)OCO3)N1c1ccc2c(c1)OCO2 ZINC000001004236 553899109 /nfs/dbraw/zinc/89/91/09/553899109.db2.gz QJKHADUKBFNNNX-TVNGNKSQSA-N 0 0 480.448 5.231 50 30 JKEARN 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CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1 ZINC000001156313 553919053 /nfs/dbraw/zinc/91/90/53/553919053.db2.gz KJHGQSTZGDKECI-UHFFFAOYSA-N 0 0 455.598 6.278 50 30 JKEARN Cc1ccc(COc2ccc(C3C4=C(CCCC4=O)OC4=C3C(=O)CCC4)cc2Br)cc1 ZINC000001156658 553919058 /nfs/dbraw/zinc/91/90/58/553919058.db2.gz ITZVQMIEWLEQTE-UHFFFAOYSA-N 0 0 493.397 6.465 50 30 JKEARN CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C2=C1CCCC2=O ZINC000001156968 553919322 /nfs/dbraw/zinc/91/93/22/553919322.db2.gz DNSLPYAQXDSDRT-UHFFFAOYSA-N 0 0 472.541 5.607 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCc1cccc2ccccc21 ZINC000001158054 553919370 /nfs/dbraw/zinc/91/93/70/553919370.db2.gz GQRCAIHXAXGVEA-UHFFFAOYSA-N 0 0 494.587 6.946 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1ccc(Cl)cc1 ZINC000001158601 553919390 /nfs/dbraw/zinc/91/93/90/553919390.db2.gz UGSOVHUGWBGUAH-UHFFFAOYSA-N 0 0 492.015 6.361 50 30 JKEARN CN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C2=C1CCCC2=O ZINC000001158101 553919424 /nfs/dbraw/zinc/91/94/24/553919424.db2.gz NORXDKDJXGSBIR-UHFFFAOYSA-N 0 0 458.514 5.217 50 30 JKEARN O=C1CCCC2=C1C(c1cc(Cl)ccc1OCc1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000001157948 553919447 /nfs/dbraw/zinc/91/94/47/553919447.db2.gz DSMUMNUKOHYNDF-UHFFFAOYSA-N 0 0 451.925 5.759 50 30 JKEARN CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCc1cccc(F)c1 ZINC000001157972 553919494 /nfs/dbraw/zinc/91/94/94/553919494.db2.gz WTUAZKMMAWHGOY-UHFFFAOYSA-N 0 0 475.560 5.847 50 30 JKEARN C=CCn1c(SCc2cc(C(C)=O)ccc2OC)nnc1-c1cccc(Br)c1 ZINC000001158761 553919745 /nfs/dbraw/zinc/91/97/45/553919745.db2.gz XZDLNZVCQOCRGD-UHFFFAOYSA-N 0 0 458.381 5.397 50 30 JKEARN CCOc1cc([C@H]2C3C(=O)C[C@H](c4ccc(OC)cc4)CC3=Nc3ccccc3N2C=O)ccc1O ZINC000001165519 553920344 /nfs/dbraw/zinc/92/03/44/553920344.db2.gz MQGXRUKDKNWIJF-OLILMLBXSA-N 0 0 484.552 5.330 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(F)cc2)cc1 ZINC000001170680 553922697 /nfs/dbraw/zinc/92/26/97/553922697.db2.gz GCBLUFOTIPNLTC-UHFFFAOYSA-N 0 0 473.588 6.378 50 30 JKEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(Br)cc2)n1 ZINC000001172850 553922942 /nfs/dbraw/zinc/92/29/42/553922942.db2.gz LCOKWMXTPDTOSZ-QFIPXVFZSA-N 0 0 480.406 5.395 50 30 JKEARN COc1ccc(Br)cc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000001173409 553923367 /nfs/dbraw/zinc/92/33/67/553923367.db2.gz FNSSZBFYOWHYDB-XMMPIXPASA-N 0 0 463.375 6.315 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 ZINC000001175056 553925552 /nfs/dbraw/zinc/92/55/52/553925552.db2.gz ZOWULQWXVGQDOF-NRFANRHFSA-N 0 0 495.328 6.619 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001175517 553926024 /nfs/dbraw/zinc/92/60/24/553926024.db2.gz UFYJBPAOGMAWOL-HRFSGMKKSA-N 0 0 497.526 5.734 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001175518 553926028 /nfs/dbraw/zinc/92/60/28/553926028.db2.gz UFYJBPAOGMAWOL-CCLHPLFOSA-N 0 0 497.526 5.734 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001175638 553926034 /nfs/dbraw/zinc/92/60/34/553926034.db2.gz ZSYNGCUICMZORB-QFIPXVFZSA-N 0 0 483.381 5.831 50 30 JKEARN O=C1c2ccccc2C(=O)C1=C1c2ccccc2C(=O)[C@H]1C1c2ccccc2Oc2ccccc21 ZINC000001176244 553926334 /nfs/dbraw/zinc/92/63/34/553926334.db2.gz LPJCSVKAGSSMIL-MHZLTWQESA-N 0 0 454.481 6.270 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000001178086 553927071 /nfs/dbraw/zinc/92/70/71/553927071.db2.gz HTECPBDQVGDNCC-OAQYLSRUSA-N 0 0 494.435 6.331 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000001177860 553927137 /nfs/dbraw/zinc/92/71/37/553927137.db2.gz XLVGVSVMSMGJRS-NGOKVRLYSA-N 0 0 498.554 5.540 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001178414 553927319 /nfs/dbraw/zinc/92/73/19/553927319.db2.gz AHQZQOQIYNMVNV-NFQMXDRXSA-N 0 0 497.526 5.734 50 30 JKEARN CC(C)CC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1cccc(F)c1 ZINC000001178925 553927721 /nfs/dbraw/zinc/92/77/21/553927721.db2.gz RUWOUDIQLMMZAB-SMSORMJASA-N 0 0 468.572 6.772 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000001178730 553927727 /nfs/dbraw/zinc/92/77/27/553927727.db2.gz JGTKAPMXXLRBKY-JOCHJYFZSA-N 0 0 472.532 6.034 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000001178760 553927793 /nfs/dbraw/zinc/92/77/93/553927793.db2.gz YHIRCQFLQYAFLZ-HSZRJFAPSA-N 0 0 486.490 5.329 50 30 JKEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001180466 553928575 /nfs/dbraw/zinc/92/85/75/553928575.db2.gz YYXFFVPEJWVREE-QFIPXVFZSA-N 0 0 488.569 5.447 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001182068 553929414 /nfs/dbraw/zinc/92/94/14/553929414.db2.gz YNHRTDLBKINQBA-CLYVBNDRSA-N 0 0 471.513 5.592 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC ZINC000001184409 553930250 /nfs/dbraw/zinc/93/02/50/553930250.db2.gz JXQRGCYAEWNCLJ-DWXRJYCRSA-N 0 0 493.625 5.613 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])o1 ZINC000001192066 553931026 /nfs/dbraw/zinc/93/10/26/553931026.db2.gz COQRXWDOTRJAJW-XMMPIXPASA-N 0 0 457.486 5.645 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1cccc(F)c1 ZINC000001191010 553931030 /nfs/dbraw/zinc/93/10/30/553931030.db2.gz FOLPHNZNHRSFSN-SANMLTNESA-N 0 0 471.601 6.839 50 30 JKEARN COc1cccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000001201234 553931542 /nfs/dbraw/zinc/93/15/42/553931542.db2.gz MJOXXALMDIVQFV-OUTSHDOLSA-N 0 0 479.576 5.800 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001201201 553931573 /nfs/dbraw/zinc/93/15/73/553931573.db2.gz PYUVLCIZCNALHK-GKVSMKOHSA-N 0 0 479.960 5.382 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001202352 553932167 /nfs/dbraw/zinc/93/21/67/553932167.db2.gz LOFTYZRHDQKATO-RXFWQSSRSA-N 0 0 472.541 5.442 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC ZINC000001203276 553932174 /nfs/dbraw/zinc/93/21/74/553932174.db2.gz MVMLAIXRVATISP-NFQMXDRXSA-N 0 0 487.596 5.551 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)s1 ZINC000001204870 553932711 /nfs/dbraw/zinc/93/27/11/553932711.db2.gz JYZJZEPBFUKESQ-NRFANRHFSA-N 0 0 459.409 6.064 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCc2ccccc2)[C@H]3c2ccc(F)cc2)cc1 ZINC000001204007 553932779 /nfs/dbraw/zinc/93/27/79/553932779.db2.gz VGOHTPLBNNMKHL-RNWIMVQKSA-N 0 0 497.566 5.939 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001211197 553933011 /nfs/dbraw/zinc/93/30/11/553933011.db2.gz OQRNTKBEUVJTSU-WRONEBCDSA-N 0 0 497.551 5.914 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000001208949 553933075 /nfs/dbraw/zinc/93/30/75/553933075.db2.gz ZPWGXGJNLZELOL-QHCPKHFHSA-N 0 0 463.965 5.329 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000001208959 553933100 /nfs/dbraw/zinc/93/31/00/553933100.db2.gz ZPWGXGJNLZELOL-HSZRJFAPSA-N 0 0 463.965 5.329 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc(C(F)(F)F)c2)cc1 ZINC000001215292 553933369 /nfs/dbraw/zinc/93/33/69/553933369.db2.gz ZPCJZMPUNXESFE-DWXRJYCRSA-N 0 0 464.487 6.694 50 30 JKEARN CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc3c(c1)OCO3)C2 ZINC000001213592 553933381 /nfs/dbraw/zinc/93/33/81/553933381.db2.gz DPXWFDJGILDODV-KWMCUTETSA-N 0 0 454.526 5.794 50 30 JKEARN CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 ZINC000001214414 553933397 /nfs/dbraw/zinc/93/33/97/553933397.db2.gz RZHOZPSUSUTPRT-SLQAJWMNSA-N 0 0 470.569 6.082 50 30 JKEARN CCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 ZINC000001214408 553933405 /nfs/dbraw/zinc/93/34/05/553933405.db2.gz RZHOZPSUSUTPRT-XBBWARJSSA-N 0 0 470.569 6.082 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(C)cc3)C2)cc1OC ZINC000001217774 553933627 /nfs/dbraw/zinc/93/36/27/553933627.db2.gz AFPVZZSKVSWGFM-YKGWIAGDSA-N 0 0 482.580 5.933 50 30 JKEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001221290 553934242 /nfs/dbraw/zinc/93/42/42/553934242.db2.gz TTZUDXORABLPAE-NRFANRHFSA-N 0 0 473.598 5.684 50 30 JKEARN COc1ccc(Br)cc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2 ZINC000001220248 553934289 /nfs/dbraw/zinc/93/42/89/553934289.db2.gz ZYRDETDOVXNWJI-QFIPXVFZSA-N 0 0 474.395 5.302 50 30 JKEARN Cc1cc(-c2ccc(/N=C/c3cccc(O)c3O)c(C)c2)ccc1/N=C/c1cccc(O)c1O ZINC000001228405 553936417 /nfs/dbraw/zinc/93/64/17/553936417.db2.gz CRASVCLQWXJJFN-CMNXJCJSSA-N 0 0 452.510 6.294 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 ZINC000001243471 553937403 /nfs/dbraw/zinc/93/74/03/553937403.db2.gz JCIFIPWLCNEAJY-SFHVURJKSA-N 0 0 475.035 5.370 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3Cl)CC(=O)C2[C@H]1c1ccc(C)cc1 ZINC000001261082 553937760 /nfs/dbraw/zinc/93/77/60/553937760.db2.gz YHUPLGOEEUCBGL-PIIWDFAUSA-N 0 0 456.973 6.569 50 30 JKEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2Oc2ccc3ccccc3c2)cc1 ZINC000001269887 553938838 /nfs/dbraw/zinc/93/88/38/553938838.db2.gz FUWZPESOCYLDDT-RUZDIDTESA-N 0 0 465.534 5.922 50 30 JKEARN O=C1NC(=Nc2cccc(C(F)(F)F)c2)SC1=C1C(=O)Nc2ccc(Br)cc21 ZINC000001266855 553938932 /nfs/dbraw/zinc/93/89/32/553938932.db2.gz FEWJQINOHZUQFC-YPKPFQOOSA-N 0 0 468.254 5.522 50 30 JKEARN COc1cccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4Cl)nn32)c1 ZINC000001283747 553940027 /nfs/dbraw/zinc/94/00/27/553940027.db2.gz YBDULHLGUGEBBP-OAQYLSRUSA-N 0 0 452.967 5.254 50 30 JKEARN COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3Cl)nn21 ZINC000001283750 553940034 /nfs/dbraw/zinc/94/00/34/553940034.db2.gz ZCEJFMPWYJRNOE-NRFANRHFSA-N 0 0 452.967 5.254 50 30 JKEARN COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccc3Cl)nn21 ZINC000001283751 553940089 /nfs/dbraw/zinc/94/00/89/553940089.db2.gz ZCEJFMPWYJRNOE-OAQYLSRUSA-N 0 0 452.967 5.254 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccccc4Cl)nn3[C@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000001283761 553940182 /nfs/dbraw/zinc/94/01/82/553940182.db2.gz MTMHLBUMIPKBPR-HXUWFJFHSA-N 0 0 467.938 5.154 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@@H]43)cc2)c1 ZINC000001303657 553941223 /nfs/dbraw/zinc/94/12/23/553941223.db2.gz ZVEZYZUZCKYWOQ-XTEPFMGCSA-N 0 0 489.571 6.256 50 30 JKEARN CC(=O)Oc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1 ZINC000001322928 553941808 /nfs/dbraw/zinc/94/18/08/553941808.db2.gz QDDJSEAYBYPIGH-MUUNZHRXSA-N 0 0 480.564 6.069 50 30 biogenic JKEARN C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1CN(C)C(=O)c1ccccc1 ZINC000001321705 553941872 /nfs/dbraw/zinc/94/18/72/553941872.db2.gz MZBVEIDYCNWRKM-ZOHSASEBSA-N 0 0 477.645 6.436 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@H]2c1c(Cl)cccc1Cl ZINC000001409174 553966379 /nfs/dbraw/zinc/96/63/79/553966379.db2.gz FRMXMULOXNPBDI-FQEVSTJZSA-N 0 0 483.317 6.699 50 30 JKEARN Cc1ccc2c(c1)N(C(=O)C(C)C)[C@@H](c1ccc(F)cc1)C1C(=O)C[C@@H](c3ccccc3)CC1=N2 ZINC000001409181 553966605 /nfs/dbraw/zinc/96/66/05/553966605.db2.gz MTMONHXDULPPHE-ZTOMLWHTSA-N 0 0 468.572 6.691 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(C)cc3)C2)cc1 ZINC000001409567 553966619 /nfs/dbraw/zinc/96/66/19/553966619.db2.gz DOOHCHITPZTKBT-ZTOMLWHTSA-N 0 0 452.554 5.924 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1cccc(Cl)c1 ZINC000001409584 553966622 /nfs/dbraw/zinc/96/66/22/553966622.db2.gz OXZYGFKXDFQNSL-ONOMSOESSA-N 0 0 471.000 6.959 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000001409689 553966629 /nfs/dbraw/zinc/96/66/29/553966629.db2.gz HVPOIIKPYHIFOH-FKAPRUDGSA-N 0 0 470.572 6.901 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(OC)cc2)cc1 ZINC000001411023 553966866 /nfs/dbraw/zinc/96/68/66/553966866.db2.gz KDIVRJORMAKKRU-MHZLTWQESA-N 0 0 496.563 5.396 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccs2)cc1 ZINC000001411057 553966943 /nfs/dbraw/zinc/96/69/43/553966943.db2.gz DPUUNZQEPYEOOV-DEOSSOPVSA-N 0 0 472.566 5.449 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000001413444 553967873 /nfs/dbraw/zinc/96/78/73/553967873.db2.gz DZTILAIATTUNLD-VWLOTQADSA-N 0 0 470.500 5.137 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000001413447 553967974 /nfs/dbraw/zinc/96/79/74/553967974.db2.gz JPDRBVQYYHSTSR-XMMPIXPASA-N 0 0 474.919 5.781 50 30 JKEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000001413466 553967986 /nfs/dbraw/zinc/96/79/86/553967986.db2.gz OWLVAHSWEXUQCE-VWLOTQADSA-N 0 0 486.955 5.651 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000001414692 553968242 /nfs/dbraw/zinc/96/82/42/553968242.db2.gz HCDJRTYAMDQHCV-RUZDIDTESA-N 0 0 470.956 5.951 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccc(F)c2)cc1 ZINC000001414698 553968282 /nfs/dbraw/zinc/96/82/82/553968282.db2.gz JJMXHFMBFKQULN-RUZDIDTESA-N 0 0 454.501 5.436 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccs2)cc1 ZINC000001413526 553968295 /nfs/dbraw/zinc/96/82/95/553968295.db2.gz QZDMCYYZAUYIQN-QHCPKHFHSA-N 0 0 458.539 5.059 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2F)cc1 ZINC000001413501 553968312 /nfs/dbraw/zinc/96/83/12/553968312.db2.gz NSNGEGAJUYTXHS-RUZDIDTESA-N 0 0 470.500 5.137 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001413504 553968348 /nfs/dbraw/zinc/96/83/48/553968348.db2.gz XSUXYGHMEZAHEB-MHZLTWQESA-N 0 0 480.564 5.560 50 30 JKEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414714 553968612 /nfs/dbraw/zinc/96/86/12/553968612.db2.gz DNIBGHGDFSGVOY-AREMUKBSSA-N 0 0 494.547 5.084 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000001414737 553968630 /nfs/dbraw/zinc/96/86/30/553968630.db2.gz MJCJXZJRGKCAAP-VWLOTQADSA-N 0 0 470.500 5.137 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000001414770 553969005 /nfs/dbraw/zinc/96/90/05/553969005.db2.gz FGQACIWMRNMBGV-XMMPIXPASA-N 0 0 474.919 5.781 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000001414786 553969045 /nfs/dbraw/zinc/96/90/45/553969045.db2.gz UIHIJFFJTYPQOD-HSZRJFAPSA-N 0 0 457.917 5.037 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000001414775 553969062 /nfs/dbraw/zinc/96/90/62/553969062.db2.gz FDIVCPUFVOLKIE-SANMLTNESA-N 0 0 484.983 6.205 50 30 JKEARN O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000001414784 553969134 /nfs/dbraw/zinc/96/91/34/553969134.db2.gz NWNCIRXJHVNBHR-HSZRJFAPSA-N 0 0 457.917 5.037 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001426926 553969893 /nfs/dbraw/zinc/96/98/93/553969893.db2.gz RCGYDYKOPOTUDK-BXKMTCNYSA-N 0 0 459.546 5.283 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000001427726 553970213 /nfs/dbraw/zinc/97/02/13/553970213.db2.gz IAYJJFAVIVXEEW-BVZFJXPGSA-N 0 0 458.558 5.888 50 30 JKEARN CCOc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001429662 553970227 /nfs/dbraw/zinc/97/02/27/553970227.db2.gz LZXPJBUOZXSAEQ-FQEVSTJZSA-N 0 0 474.626 6.061 50 30 JKEARN COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000001427276 553970260 /nfs/dbraw/zinc/97/02/60/553970260.db2.gz MQOVEVROVZKYJE-QYBDOPJKSA-N 0 0 486.593 5.463 50 30 JKEARN COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1OC ZINC000001429756 553970494 /nfs/dbraw/zinc/97/04/94/553970494.db2.gz XVSGRMDUBCFXME-IBGZPJMESA-N 0 0 490.625 5.824 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)C[C@@H]2c1ccc2c(c1)OCO2 ZINC000001429675 553970548 /nfs/dbraw/zinc/97/05/48/553970548.db2.gz KPFYAPINULIZCS-QGZVFWFLSA-N 0 0 474.582 5.391 50 30 JKEARN COc1ccc([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1 ZINC000001430778 553970862 /nfs/dbraw/zinc/97/08/62/553970862.db2.gz XROGAVVMKSBCRD-SFHVURJKSA-N 0 0 462.571 5.043 50 30 JKEARN N#CC1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@H]21 ZINC000001430953 553970875 /nfs/dbraw/zinc/97/08/75/553970875.db2.gz STVGAHHHOOXSQE-USZFVNFHSA-N 0 0 470.359 6.403 50 30 JKEARN COc1cccc([C@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c1OC ZINC000001430882 553970902 /nfs/dbraw/zinc/97/09/02/553970902.db2.gz ZFQCMRRZRMNYHC-QGZVFWFLSA-N 0 0 462.571 5.043 50 30 JKEARN COc1ccc(OC)c([C@@H]2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)c1 ZINC000001430770 553970907 /nfs/dbraw/zinc/97/09/07/553970907.db2.gz FOEATGDJKBLZJG-IBGZPJMESA-N 0 0 490.625 5.679 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000001431234 553971093 /nfs/dbraw/zinc/97/10/93/553971093.db2.gz PACMANQVKRNYJL-VWLOTQADSA-N 0 0 497.632 5.582 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)C[C@H]2c1ccsc1 ZINC000001431760 553971099 /nfs/dbraw/zinc/97/10/99/553971099.db2.gz IHHBJHCBONLPSG-KRWDZBQOSA-N 0 0 450.629 6.114 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC3CCCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000001431233 553971107 /nfs/dbraw/zinc/97/11/07/553971107.db2.gz PACMANQVKRNYJL-RUZDIDTESA-N 0 0 497.632 5.582 50 30 JKEARN COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(Cl)c1 ZINC000001431224 553971122 /nfs/dbraw/zinc/97/11/22/553971122.db2.gz IINUICUEPWMUFS-PPHZAIPVSA-N 0 0 492.015 6.196 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)cc1OCC ZINC000001431401 553971165 /nfs/dbraw/zinc/97/11/65/553971165.db2.gz YKLYWBNHWWKNNJ-SANMLTNESA-N 0 0 453.542 6.006 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(Cl)c1O ZINC000001434720 553971410 /nfs/dbraw/zinc/97/14/10/553971410.db2.gz QEZNAQIFPZSAKI-QLXKLKPCSA-N 0 0 460.961 6.342 50 30 JKEARN COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccc(OC)c2)C3)cc1 ZINC000001434799 553971694 /nfs/dbraw/zinc/97/16/94/553971694.db2.gz SWIBZQLXQNJJBO-NFQMXDRXSA-N 0 0 454.526 5.461 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Cl)c1O ZINC000001438096 553972021 /nfs/dbraw/zinc/97/20/21/553972021.db2.gz FGSYIARSMXGJTE-QLXKLKPCSA-N 0 0 460.961 6.424 50 30 JKEARN CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000001438199 553972064 /nfs/dbraw/zinc/97/20/64/553972064.db2.gz SCPMDXUGAGCOIG-OLILMLBXSA-N 0 0 470.569 6.082 50 30 JKEARN CCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000001438201 553972145 /nfs/dbraw/zinc/97/21/45/553972145.db2.gz SCPMDXUGAGCOIG-WRONEBCDSA-N 0 0 470.569 6.082 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000001439751 553972343 /nfs/dbraw/zinc/97/23/43/553972343.db2.gz KMOCPHLVDWMVCR-NFQMXDRXSA-N 0 0 487.596 6.035 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2Cl)cc(OC)c1OC ZINC000001439840 553972405 /nfs/dbraw/zinc/97/24/05/553972405.db2.gz PVLWYXVGLHBIRL-RKOGDMNLSA-N 0 0 490.987 6.345 50 30 JKEARN COc1cc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC ZINC000001440482 553972708 /nfs/dbraw/zinc/97/27/08/553972708.db2.gz SNRUBGGWYUCTPL-QTEAWJPNSA-N 0 0 492.575 6.328 50 30 JKEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000001440989 553972776 /nfs/dbraw/zinc/97/27/76/553972776.db2.gz XMCPCMQLEFSJHV-AQTDBHCXSA-N 0 0 483.590 5.446 50 30 JKEARN Cc1ccc([C@H]2CC(=O)N(c3nnc(SCc4ccccc4Cl)s3)C3=C2C(=O)CCC3)cc1 ZINC000001445952 553973352 /nfs/dbraw/zinc/97/33/52/553973352.db2.gz CROKBMKRGISHJF-GOSISDBHSA-N 0 0 496.057 6.320 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(F)cc2)c1 ZINC000001451987 553974167 /nfs/dbraw/zinc/97/41/67/553974167.db2.gz NMZDJLYHNSSLMU-HSZRJFAPSA-N 0 0 488.540 5.844 50 30 JKEARN C=CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccc(Cl)cc1 ZINC000001454336 553974492 /nfs/dbraw/zinc/97/44/92/553974492.db2.gz SFHGQXLMYQGYRD-UHFFFAOYSA-N 0 0 485.396 5.873 50 30 JKEARN COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000001457590 553974753 /nfs/dbraw/zinc/97/47/53/553974753.db2.gz GWHOYQQGZOQEKU-SLQAJWMNSA-N 0 0 499.611 5.758 50 30 JKEARN Cc1ccc2occ([C@H]3Nc4ccccc4NC4=C3C(=O)C[C@H](c3cccs3)C4)c(=O)c2c1 ZINC000001459513 553975028 /nfs/dbraw/zinc/97/50/28/553975028.db2.gz MUMHMWOUMKDPOJ-AKJBCIBTSA-N 0 0 454.551 6.142 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000001467608 553976481 /nfs/dbraw/zinc/97/64/81/553976481.db2.gz WPIUQVLTTCYONZ-SANMLTNESA-N 0 0 470.569 5.691 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1 ZINC000001467874 553976598 /nfs/dbraw/zinc/97/65/98/553976598.db2.gz TYVWSHUAUOYNKL-AKJBCIBTSA-N 0 0 476.960 6.042 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000001481061 553976828 /nfs/dbraw/zinc/97/68/28/553976828.db2.gz QOMGRRPMWDCDNA-VKGTZQKMSA-N 0 0 485.540 5.900 50 30 JKEARN COc1cc(Br)c(Br)c(/C=N/c2ccc(C(C)(C)C)cc2O)c1O ZINC000001513102 553977679 /nfs/dbraw/zinc/97/76/79/553977679.db2.gz NHYPDDGVOXLSMD-ZVBGSRNCSA-N 0 0 457.162 5.680 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000001746492 553985468 /nfs/dbraw/zinc/98/54/68/553985468.db2.gz PKWHLYCJFYIBOC-UHFFFAOYSA-N 0 0 467.660 5.551 50 30 JKEARN O=C(Oc1ccc2oc3c(c2c1/C=N/c1ccccc1)CCCC3)c1ccc(-c2ccccc2)cc1 ZINC000001759572 553986180 /nfs/dbraw/zinc/98/61/80/553986180.db2.gz JFFDAJMOAKVLOG-QNKGDIEWSA-N 0 0 471.556 7.948 50 30 JKEARN COc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccccc4Cl)nc3c2)c1O ZINC000001770119 553986478 /nfs/dbraw/zinc/98/64/78/553986478.db2.gz DKVPDWXMJVDRIU-BHGWPJFGSA-N 0 0 457.711 6.376 50 30 JKEARN O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F ZINC000001768885 553986534 /nfs/dbraw/zinc/98/65/34/553986534.db2.gz HIPLUHMGKUWARF-CYBMUJFWSA-N 0 0 481.393 5.331 50 30 JKEARN C=CCn1c(SCC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)nc2sc3c(c2c1=O)CCC3 ZINC000001772308 553987236 /nfs/dbraw/zinc/98/72/36/553987236.db2.gz KYOBJFPHRYZYQE-UHFFFAOYSA-N 0 0 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C=CCOC(=O)Oc1ccc2c(c1)oc(C(F)(F)F)c(Oc1ccccc1OCC)c2=O ZINC000001910638 554002691 /nfs/dbraw/zinc/00/26/91/554002691.db2.gz SCEGZNRRRKUCBL-UHFFFAOYSA-N 0 0 450.365 5.704 50 30 JKEARN Clc1ccc(-c2nc3cc(/N=C/C=C/c4cccc(Br)c4)ccc3o2)c(Cl)c1 ZINC000001922443 554004829 /nfs/dbraw/zinc/00/48/29/554004829.db2.gz QSKAZFOLIUJQEL-UJFSRXSUSA-N 0 0 472.169 7.980 50 30 JKEARN O=C1c2ccccc2C(=O)C(Nc2ccc(Oc3ccc4ccccc4c3Cl)c(Cl)c2)=C1Cl ZINC000001920182 554004977 /nfs/dbraw/zinc/00/49/77/554004977.db2.gz UOKUFDJNDUFTJJ-UHFFFAOYSA-N 0 0 494.761 7.880 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2scc(-c3ccccc3)c2c1=O ZINC000001966408 554008264 /nfs/dbraw/zinc/00/82/64/554008264.db2.gz MBSHPSFEGBCATJ-UHFFFAOYSA-N 0 0 478.595 5.303 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1 ZINC000002027749 554009224 /nfs/dbraw/zinc/00/92/24/554009224.db2.gz IQDSVEYLHSVDOG-UHFFFAOYSA-N 0 0 456.655 8.427 50 30 JKEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000002028952 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6.978 50 30 in-vitro JKEARN COc1ccc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl ZINC000002067618 554020836 /nfs/dbraw/zinc/02/08/36/554020836.db2.gz QIJTXZNZTJQAAX-GDLZYMKVSA-N 0 0 483.995 8.071 50 30 JKEARN Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1 ZINC000002067833 554020856 /nfs/dbraw/zinc/02/08/56/554020856.db2.gz IANZPFFLCDUWIB-SSEXGKCCSA-N 0 0 492.575 7.934 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000002068559 554021423 /nfs/dbraw/zinc/02/14/23/554021423.db2.gz UJSDAZOHLSZXLC-UUYOSTAYSA-N 0 0 485.392 6.473 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000002068966 554021448 /nfs/dbraw/zinc/02/14/48/554021448.db2.gz FAZDMDZSUFYRMM-NDEPHWFRSA-N 0 0 464.521 7.318 50 30 JKEARN COc1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OCc1ccc(Cl)cc1Cl ZINC000002070547 554022107 /nfs/dbraw/zinc/02/21/07/554022107.db2.gz GXPIEAXGLQVBMT-WSDLNYQXSA-N 0 0 485.392 6.473 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000002072215 554022705 /nfs/dbraw/zinc/02/27/05/554022705.db2.gz UWNHXCRCZBIICW-WINIVTDRSA-N 0 0 479.573 5.310 50 30 JKEARN COc1cc(Br)c(O)cc1C1=C2C(=O)CC(C)(C)C[C@H]2c2c(ccc3ccccc32)N1 ZINC000002072351 554022718 /nfs/dbraw/zinc/02/27/18/554022718.db2.gz JWQRGXNAFPTVGB-KRWDZBQOSA-N 0 0 478.386 6.626 50 30 JKEARN COc1cc(Br)c(O)cc1C1=C2C(=O)CC(C)(C)C[C@@H]2c2c(ccc3ccccc32)N1 ZINC000002072352 554022739 /nfs/dbraw/zinc/02/27/39/554022739.db2.gz JWQRGXNAFPTVGB-QGZVFWFLSA-N 0 0 478.386 6.626 50 30 JKEARN CCOc1cccc(/C=C2\S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)c1O ZINC000002073818 554023059 /nfs/dbraw/zinc/02/30/59/554023059.db2.gz DYWDVKVDGAEQHL-TXOYAAFXSA-N 0 0 472.610 6.833 50 30 JKEARN CCc1cccc2c1NC(=O)/C2=C1\S/C(=N\c2c(C)cccc2C)N(c2c(C)cccc2C)C1=O ZINC000002073875 554023308 /nfs/dbraw/zinc/02/33/08/554023308.db2.gz CRMUTYYLAREFBI-PACSNVKZSA-N 0 0 481.621 6.614 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3[N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000002073839 554023356 /nfs/dbraw/zinc/02/33/56/554023356.db2.gz WCCJNEHYSYEWNU-OAQYLSRUSA-N 0 0 459.487 5.488 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)sc2C1 ZINC000002074536 554024255 /nfs/dbraw/zinc/02/42/55/554024255.db2.gz KBEGDWOCBPHSNK-CYBMUJFWSA-N 0 0 488.560 5.951 50 30 JKEARN O=C1/C(=C/c2c(O)ccc3ccccc32)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000002075773 554024594 /nfs/dbraw/zinc/02/45/94/554024594.db2.gz FNBGJMIISSYRNC-DADJGAKYSA-N 0 0 450.563 6.218 50 30 JKEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1Cl ZINC000002077273 554024842 /nfs/dbraw/zinc/02/48/42/554024842.db2.gz OBZZJUYIZUREKG-VULFUBBASA-N 0 0 493.412 5.592 50 30 JKEARN O=C(Nc1ccccc1)[C@]1(c2ccccc2)/C(=C(\Cl)c2ccccc2)C(=O)C(=O)N1c1ccccc1 ZINC000002077787 554025067 /nfs/dbraw/zinc/02/50/67/554025067.db2.gz GAVBMQVZCXEUAC-LOAZQHHUSA-N 0 0 492.962 5.787 50 30 JKEARN C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002078465 554025360 /nfs/dbraw/zinc/02/53/60/554025360.db2.gz OWFAODXLAXLSEQ-UHFFFAOYSA-N 0 0 491.628 5.039 50 30 JKEARN C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCC)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000002080353 554026732 /nfs/dbraw/zinc/02/67/32/554026732.db2.gz IGAJOMMDJWPKND-UHFFFAOYSA-N 0 0 475.629 5.803 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C\c3c(OC)ccc4ccccc43)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002081842 554027812 /nfs/dbraw/zinc/02/78/12/554027812.db2.gz AEBQXLBMJMGOFI-WITODYBWSA-N 0 0 492.644 7.782 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CCCOc3ccc(Cl)cc3C)sc2C1 ZINC000002083636 554029039 /nfs/dbraw/zinc/02/90/39/554029039.db2.gz ZTHZGYDHQBQTSG-QGZVFWFLSA-N 0 0 459.055 6.920 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(C)s4)nc4ccccc43)sc2C1 ZINC000002083599 554029063 /nfs/dbraw/zinc/02/90/63/554029063.db2.gz SZNIFGKVCMBLDQ-SFHVURJKSA-N 0 0 499.705 7.998 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc(Br)c1OC ZINC000002083894 554029758 /nfs/dbraw/zinc/02/97/58/554029758.db2.gz BJTQENQMFAJPTD-BNUIPMERSA-N 0 0 495.398 6.275 50 30 JKEARN Cc1c(C#N)c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc1C(=O)OC(C)C ZINC000002084151 554029821 /nfs/dbraw/zinc/02/98/21/554029821.db2.gz BLIOFSGFLMSXPF-NRFANRHFSA-N 0 0 450.585 5.966 50 30 JKEARN CCc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)c3ccccc3n2)cc1 ZINC000002084289 554030084 /nfs/dbraw/zinc/03/00/84/554030084.db2.gz JLOGEYRTWRPDSQ-NRFANRHFSA-N 0 0 493.676 7.801 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C3c4ccccc4Oc4ccccc43)sc2C1 ZINC000002084456 554030526 /nfs/dbraw/zinc/03/05/26/554030526.db2.gz DOLBLGQYOOPDTG-KRWDZBQOSA-N 0 0 456.611 7.037 50 30 JKEARN O=C1/C(=C/c2cccc(OCc3ccccc3F)c2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000002085155 554030735 /nfs/dbraw/zinc/03/07/35/554030735.db2.gz RPJLKRODMSRPPU-DUPRQXJUSA-N 0 0 484.552 6.802 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C3/c4cc(CC)ccc4NC3=O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002085444 554031084 /nfs/dbraw/zinc/03/10/84/554031084.db2.gz CIHWFMXKBRCBDE-XNCFIDCASA-N 0 0 481.621 6.505 50 30 JKEARN Cc1ccc(/N=C2\S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2c2ccc(C)cc2C)c(C)c1 ZINC000002085703 554031240 /nfs/dbraw/zinc/03/12/40/554031240.db2.gz IQROFHUPLPCXOC-XTGJVPKCSA-N 0 0 491.012 7.111 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C3/c4ccccc4N(C)C3=O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002086188 554031705 /nfs/dbraw/zinc/03/17/05/554031705.db2.gz WNVSIACWKPOAQP-OUUGDYHGSA-N 0 0 467.594 5.967 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)c1ccccc1n2CC ZINC000002088328 554033443 /nfs/dbraw/zinc/03/34/43/554033443.db2.gz SXTMYIHRXFYEHJ-XDBZFTIUSA-N 0 0 484.640 6.760 50 30 JKEARN Clc1ccc(Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)c(Cl)c1 ZINC000002089132 554034021 /nfs/dbraw/zinc/03/40/21/554034021.db2.gz HQJMSBMVEZREGN-MUFRIFMGSA-N 0 0 464.396 6.584 50 30 JKEARN CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O ZINC000002092506 554035915 /nfs/dbraw/zinc/03/59/15/554035915.db2.gz MUGNBTOSBKYTAY-HZPABMAHSA-N 0 0 486.593 6.054 50 30 JKEARN N#Cc1c(-c2ccco2)cc(-c2cccs2)nc1SCC(=S)Nc1nc2ccccc2s1 ZINC000002092717 554036246 /nfs/dbraw/zinc/03/62/46/554036246.db2.gz YONSQIRGHYVCMV-UHFFFAOYSA-N 0 0 490.660 7.083 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc(OC)c1O ZINC000002093058 554036722 /nfs/dbraw/zinc/03/67/22/554036722.db2.gz LVYGNADDXRSGPQ-WTTGCPTKSA-N 0 0 460.555 5.835 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)ccc1OCc1ccccc1)Nc1ccccc1-2 ZINC000002094638 554038779 /nfs/dbraw/zinc/03/87/79/554038779.db2.gz JURPCNKKLIQBRR-DEOSSOPVSA-N 0 0 489.000 6.552 50 30 JKEARN O=C1N/C(=N/c2ccc(Cl)c(Cl)c2)S/C1=C/c1ccc(Sc2ccc(Cl)cc2)s1 ZINC000002099646 554041989 /nfs/dbraw/zinc/04/19/89/554041989.db2.gz RIMBHAOFZJHIQG-LICLKQGHSA-N 0 0 497.881 7.751 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc2C1 ZINC000002100306 554042383 /nfs/dbraw/zinc/04/23/83/554042383.db2.gz JAGLAGOPNGKZAD-VIFPVBQESA-N 0 0 494.423 6.568 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)c3ccc(OC)c(OC)c3)ccc2C1=O ZINC000002102001 554042974 /nfs/dbraw/zinc/04/29/74/554042974.db2.gz CMLRCTFWSPLTSV-JMESJSMXSA-N 0 0 458.466 5.104 50 30 biogenic JKEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3ccccc3I)sc2C1 ZINC000002103481 554044141 /nfs/dbraw/zinc/04/41/41/554044141.db2.gz LLWQWEXVSIQMEM-CYBMUJFWSA-N 0 0 478.399 6.018 50 30 JKEARN C=CCOc1ccc([C@H]2Oc3nc(SCCCCCC)nnc3-c3ccccc3N2C(C)=O)cc1 ZINC000002104338 554044895 /nfs/dbraw/zinc/04/48/95/554044895.db2.gz POHSKEDHMWPYSB-AREMUKBSSA-N 0 0 490.629 6.220 50 30 JKEARN COc1cc(OC)c(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)c(OC)c1 ZINC000002104547 554045207 /nfs/dbraw/zinc/04/52/07/554045207.db2.gz ZSKMEVKTGWJEDT-SIFZUIMESA-N 0 0 474.582 6.138 50 30 JKEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccc(OC(C)C)cc4)nc4ccccc43)sc2C1 ZINC000002108188 554048282 /nfs/dbraw/zinc/04/82/82/554048282.db2.gz RIYAIPVZCINAMF-LJQANCHMSA-N 0 0 495.648 7.389 50 30 JKEARN CC(C)Oc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)cc1 ZINC000002108475 554048296 /nfs/dbraw/zinc/04/82/96/554048296.db2.gz ONKCVFHJEHPGGQ-SFHVURJKSA-N 0 0 481.621 6.999 50 30 JKEARN CCCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC ZINC000002109114 554049101 /nfs/dbraw/zinc/04/91/01/554049101.db2.gz SIQOQALPULNKGS-PJKJOXIBSA-N 0 0 476.661 6.462 50 30 biogenic JKEARN C[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3cc(-c4ccccc4)nc4ccccc43)sc2C1 ZINC000002111006 554049679 /nfs/dbraw/zinc/04/96/79/554049679.db2.gz HLRHHXZDDDZEED-INIZCTEOSA-N 0 0 482.634 6.087 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C ZINC000002111100 554049921 /nfs/dbraw/zinc/04/99/21/554049921.db2.gz LEODYCWENZMRRE-AREMUKBSSA-N 0 0 497.994 6.206 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(-c4ccc(C(C)C)cc4)c3C#N)c3ccccc3n2)o1 ZINC000002111810 554050447 /nfs/dbraw/zinc/05/04/47/554050447.db2.gz NSYYXWSHRJFRDB-UHFFFAOYSA-N 0 0 491.616 8.088 50 30 JKEARN CCCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC ZINC000002112297 554050902 /nfs/dbraw/zinc/05/09/02/554050902.db2.gz MBIRMCSMXMBYHY-QVNLTAIFSA-N 0 0 462.634 6.072 50 30 biogenic JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1c(OC(C)=O)ccc3ccccc31)N(C(C)=O)c1ccccc1-2 ZINC000002113437 554051981 /nfs/dbraw/zinc/05/19/81/554051981.db2.gz RKFNLGPFJGPHNT-SANMLTNESA-N 0 0 498.564 5.339 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OC3CCCC3)c1)N(C(=O)CC)c1ccccc1-2 ZINC000002114399 554052560 /nfs/dbraw/zinc/05/25/60/554052560.db2.gz CQCGUQAEHDHYAJ-SANMLTNESA-N 0 0 488.613 5.972 50 30 JKEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(Cl)c1)N(C(=O)CC)c1ccccc1-2 ZINC000002122479 554056505 /nfs/dbraw/zinc/05/65/05/554056505.db2.gz ALTPIZLAXNDIRV-JOCHJYFZSA-N 0 0 468.966 5.313 50 30 JKEARN C=CCOc1cccc([C@H]2Oc3nc(SCC=C)nnc3-c3ccccc3N2C(=O)CC)c1 ZINC000002122487 554056836 /nfs/dbraw/zinc/05/68/36/554056836.db2.gz BEXOWNJKYIKJKC-XMMPIXPASA-N 0 0 460.559 5.216 50 30 JKEARN Cc1ccc(NC(=N[C@H]2CCc3ccccc32)C(=N[C@H]2CCc3ccccc32)Nc2ccc(C)cc2)cc1 ZINC000002123131 554057138 /nfs/dbraw/zinc/05/71/38/554057138.db2.gz KPDXNJQSGHYNGS-ACHIHNKUSA-N 0 0 498.674 7.999 50 30 JKEARN CCCCCCCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccc(C)cc2C3(C)C)cc1OC ZINC000002129000 554059221 /nfs/dbraw/zinc/05/92/21/554059221.db2.gz CSVZSMFHQJLUNU-WYJAOCDSSA-N 0 0 462.634 5.990 50 30 biogenic JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(CCOC)C3=O)o2)cc1 ZINC000002141934 554064083 /nfs/dbraw/zinc/06/40/83/554064083.db2.gz WACVNANQQMROHZ-LQLRGMOSSA-N 0 0 476.554 5.374 50 30 JKEARN CCOC(=O)[C@@]1(CCC#N)C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc2ccccc2c1 ZINC000002144373 554065346 /nfs/dbraw/zinc/06/53/46/554065346.db2.gz UPHSTHZWRBJEOQ-GGXMVOPNSA-N 0 0 453.538 5.842 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc(Br)cc1 ZINC000002151223 554069637 /nfs/dbraw/zinc/06/96/37/554069637.db2.gz PQNWLQZXPVYMOZ-XMMPIXPASA-N 0 0 499.408 6.113 50 30 JKEARN Cc1ccc(N2C(N)=C(C(=O)c3ccccc3)[C@H](c3ccccc3)C3=C2CCCC3=O)cc1Cl ZINC000002151227 554069657 /nfs/dbraw/zinc/06/96/57/554069657.db2.gz GMYRWBFWDRJCCU-RUZDIDTESA-N 0 0 468.984 6.313 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 ZINC000002151211 554069669 /nfs/dbraw/zinc/06/96/69/554069669.db2.gz RUXHMNKIQJSCIF-DEOSSOPVSA-N 0 0 454.957 6.004 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(N)=C(C(=O)c1ccccc1)[C@H]2c1ccccc1 ZINC000002151113 554069701 /nfs/dbraw/zinc/06/97/01/554069701.db2.gz HTAJOPGTGXYFOO-VWLOTQADSA-N 0 0 483.011 6.640 50 30 JKEARN NC1=C(C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1 ZINC000002151136 554069710 /nfs/dbraw/zinc/06/97/10/554069710.db2.gz JCBPGTLQKSFUDE-XMMPIXPASA-N 0 0 499.954 5.912 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1 ZINC000002151343 554069845 /nfs/dbraw/zinc/06/98/45/554069845.db2.gz IXVXOSWQTPVOKF-VWLOTQADSA-N 0 0 468.984 6.313 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccc(Cl)cc3)C3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1 ZINC000002151258 554069847 /nfs/dbraw/zinc/06/98/47/554069847.db2.gz XXRATJBXKXHFJE-VWLOTQADSA-N 0 0 468.984 6.313 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002151372 554069852 /nfs/dbraw/zinc/06/98/52/554069852.db2.gz AQKJDZBZHPTUAE-HHHXNRCGSA-N 0 0 492.619 6.304 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 ZINC000002151325 554069856 /nfs/dbraw/zinc/06/98/56/554069856.db2.gz BJIACNIQSBZMOE-VWLOTQADSA-N 0 0 468.984 6.313 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccc(C)c(Cl)c3)C3=C(C(=O)CCC3)[C@@H]2c2ccccc2)cc1 ZINC000002151272 554069874 /nfs/dbraw/zinc/06/98/74/554069874.db2.gz UBCXOLSPNLRXTD-SANMLTNESA-N 0 0 483.011 6.621 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1 ZINC000002151413 554069879 /nfs/dbraw/zinc/06/98/79/554069879.db2.gz YLNNJXVDMDJDDZ-AREMUKBSSA-N 0 0 499.010 6.321 50 30 JKEARN N#Cc1c(OCC(F)(F)F)ccc(SCc2ccccc2Cl)c1OCC(F)(F)F ZINC000002154238 554071722 /nfs/dbraw/zinc/07/17/22/554071722.db2.gz WGFUXHOPQXASNC-UHFFFAOYSA-N 0 0 455.807 6.386 50 30 JKEARN C(=N/c1ccc(Oc2ccccc2)cc1)\c1ccc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000002154865 554072113 /nfs/dbraw/zinc/07/21/13/554072113.db2.gz FLDXGGWUQDMBKY-IENBMRAWSA-N 0 0 468.556 8.772 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(N(CC)CC)cc2)C1=O ZINC000002155855 554072589 /nfs/dbraw/zinc/07/25/89/554072589.db2.gz OOKMCIFREIPKIY-OQKWZONESA-N 0 0 466.603 5.475 50 30 JKEARN CCOc1ccc(C(=O)/C=C/C2=C(c3ccccc3)Oc3ccccc3[C@H]2c2ccccc2)cc1 ZINC000002157329 554073210 /nfs/dbraw/zinc/07/32/10/554073210.db2.gz BGMZETBMDYXOCF-QOCKYVPWSA-N 0 0 458.557 7.460 50 30 JKEARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000002162257 554074622 /nfs/dbraw/zinc/07/46/22/554074622.db2.gz QVYJYDHIEKEAKW-QFEZKATASA-N 0 0 488.540 5.912 50 30 JKEARN C=CCOc1c(Br)cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC ZINC000002162287 554074653 /nfs/dbraw/zinc/07/46/53/554074653.db2.gz WGVYNAWVPILXKP-UNOMPAQXSA-N 0 0 492.366 5.788 50 30 JKEARN O=S(=O)(c1ccc(/N=C/C=C/c2ccccc2)cc1)c1ccc(/N=C/C=C/c2ccccc2)cc1 ZINC000002164221 554075203 /nfs/dbraw/zinc/07/52/03/554075203.db2.gz ZWGKBUDLJLCNEH-GXTDLMGOSA-N 0 0 476.601 7.351 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(N3CCCCC3)cc2)C1=O ZINC000002164330 554075282 /nfs/dbraw/zinc/07/52/82/554075282.db2.gz MTCRFGJZPWMSLS-NKFKGCMQSA-N 0 0 478.614 5.619 50 30 JKEARN CCOc1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)N2CC)cc1 ZINC000002166914 554075819 /nfs/dbraw/zinc/07/58/19/554075819.db2.gz KZQYMBDCPRNHHK-VIADFIPNSA-N 0 0 490.585 6.025 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1Cl ZINC000002167279 554075849 /nfs/dbraw/zinc/07/58/49/554075849.db2.gz VSLNGBCPKOHOAQ-FFWUMEPTSA-N 0 0 475.353 5.026 50 30 JKEARN C#CCOc1c(Br)cc(C=C2SC(Nc3ccc(C)c(Cl)c3)=NC2=O)cc1OC ZINC000002176005 554077157 /nfs/dbraw/zinc/07/71/57/554077157.db2.gz OIXFPLSCFAWVQE-ZDLGFXPLSA-N 0 0 491.794 5.514 50 30 JKEARN C#CCOc1c(Br)cc(C=C2SC(Nc3cccc(Cl)c3C)=NC2=O)cc1OC ZINC000002176009 554077233 /nfs/dbraw/zinc/07/72/33/554077233.db2.gz NXPSVNMIXXWMPB-WQRHYEAKSA-N 0 0 491.794 5.514 50 30 JKEARN Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(Cl)c3)N(C)C2=S)cc1C ZINC000002178548 554078620 /nfs/dbraw/zinc/07/86/20/554078620.db2.gz LQESBVRQXRKKHY-OYKKKHCWSA-N 0 0 488.012 6.012 50 30 JKEARN CC[C@@H](C)c1ccc(OCCOc2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 ZINC000002179819 554079191 /nfs/dbraw/zinc/07/91/91/554079191.db2.gz HEXQWDVVKUHMFP-BJFAZZHASA-N 0 0 483.612 6.206 50 30 JKEARN C=CCSc1nnc(-c2ccccc2)c2c1nn(-c1ccc(Cl)cc1)c2-c1ccccc1 ZINC000002181152 554079899 /nfs/dbraw/zinc/07/98/99/554079899.db2.gz IKPRRFYZGNANQR-UHFFFAOYSA-N 0 0 454.986 7.081 50 30 JKEARN O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)NCCc1ccccc1 ZINC000002181387 554080318 /nfs/dbraw/zinc/08/03/18/554080318.db2.gz JPJDBUDSYSXRLY-CVKSISIWSA-N 0 0 476.583 5.406 50 30 JKEARN C=C(C)CSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 ZINC000002183008 554081152 /nfs/dbraw/zinc/08/11/52/554081152.db2.gz KXXJTHFQSQGBAV-OAQYLSRUSA-N 0 0 464.675 6.467 50 30 biogenic JKEARN C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C(C)(C)C)C3 ZINC000002183173 554081172 /nfs/dbraw/zinc/08/11/72/554081172.db2.gz BPCQATSRSWGAFC-OAHLLOKOSA-N 0 0 489.504 6.599 50 30 JKEARN C=C(C)CSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 ZINC000002183007 554081361 /nfs/dbraw/zinc/08/13/61/554081361.db2.gz KXXJTHFQSQGBAV-NRFANRHFSA-N 0 0 464.675 6.467 50 30 biogenic JKEARN Cc1cccc(COc2ccc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)cc2)c1 ZINC000002184879 554082286 /nfs/dbraw/zinc/08/22/86/554082286.db2.gz VMTXAEYDNVSWGD-JBXMWWLNSA-N 0 0 490.628 7.378 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(F)c1 ZINC000002185697 554082747 /nfs/dbraw/zinc/08/27/47/554082747.db2.gz TUFXYFXCNPKPDV-DFBJGRDBSA-N 0 0 483.967 5.420 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc(Cl)cc2)o1 ZINC000002186867 554083607 /nfs/dbraw/zinc/08/36/07/554083607.db2.gz MXVGABHLIVIDTL-MUUNZHRXSA-N 0 0 453.969 8.063 50 30 JKEARN COc1ccccc1/N=C/c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 ZINC000002187601 554083937 /nfs/dbraw/zinc/08/39/37/554083937.db2.gz KJJRGGWGRSYCLH-WSDLNYQXSA-N 0 0 466.500 6.023 50 30 JKEARN COc1c(Cl)cc(Cl)cc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 ZINC000002189055 554084649 /nfs/dbraw/zinc/08/46/49/554084649.db2.gz JAKCLULGMWHYJG-XMMPIXPASA-N 0 0 452.381 7.465 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002190486 554085555 /nfs/dbraw/zinc/08/55/55/554085555.db2.gz PAUMZUYVXBNOEQ-DEOSSOPVSA-N 0 0 467.512 5.191 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(Cl)c1 ZINC000002190943 554085819 /nfs/dbraw/zinc/08/58/19/554085819.db2.gz NJXVZPFLOKJMLC-GAJHUEQPSA-N 0 0 488.074 6.059 50 30 JKEARN COC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191779 554086760 /nfs/dbraw/zinc/08/67/60/554086760.db2.gz OZAOSKACZKBUBJ-WNSKOXEYSA-N 0 0 493.551 5.044 50 30 JKEARN CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191812 554086828 /nfs/dbraw/zinc/08/68/28/554086828.db2.gz JRRNMRBHXMRSHI-WHEQGISXSA-N 0 0 497.539 5.027 50 30 JKEARN Cc1cc(-c2ccc(/N=C/c3ccc(C(C)C)cc3)c(C)c2)ccc1/N=C/c1ccc(C(C)C)cc1 ZINC000002192892 554088056 /nfs/dbraw/zinc/08/80/56/554088056.db2.gz CRTIRFBOGVBJKE-JTOYJDTJSA-N 0 0 472.676 9.718 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1ccc(F)cc1 ZINC000002198268 554089843 /nfs/dbraw/zinc/08/98/43/554089843.db2.gz IQMQLTDATOCAIK-UHFFFAOYSA-N 0 0 470.879 5.673 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000002198552 554090181 /nfs/dbraw/zinc/09/01/81/554090181.db2.gz BSOUHSNAHCDGED-UHFFFAOYSA-N 0 0 469.589 5.961 50 30 JKEARN Cc1nc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C#N)c(-c2ccco2)c1C(N)=O ZINC000002199681 554090762 /nfs/dbraw/zinc/09/07/62/554090762.db2.gz HSAGDEVLSBJDHG-UHFFFAOYSA-N 0 0 494.882 5.024 50 30 JKEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(Cl)cc1Cl)c1c([nH]n(-c3ccccc3)c1=O)N2 ZINC000002201660 554091290 /nfs/dbraw/zinc/09/12/90/554091290.db2.gz KZVZRYZYELLRCE-LJQANCHMSA-N 0 0 460.320 6.050 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 ZINC000002208442 554093722 /nfs/dbraw/zinc/09/37/22/554093722.db2.gz GQCXWNHELRIBIO-UHFFFAOYSA-N 0 0 465.018 5.949 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 ZINC000002210484 554094661 /nfs/dbraw/zinc/09/46/61/554094661.db2.gz MVBGRRXDEMIKJV-LJQANCHMSA-N 0 0 450.903 5.218 50 30 JKEARN O=C1c2ccccc2N[C@@H](c2ccc(Br)cc2)N1/N=C/c1ccc(Br)cc1 ZINC000002212570 554096140 /nfs/dbraw/zinc/09/61/40/554096140.db2.gz GKKGFCWPVAMQPU-FINLKQIMSA-N 0 0 485.179 5.812 50 30 JKEARN C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)C[C@H](C(C)C)OC3 ZINC000002213498 554096784 /nfs/dbraw/zinc/09/67/84/554096784.db2.gz NNDZBSUINHDZTG-OAHLLOKOSA-N 0 0 486.692 5.324 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002215739 554097989 /nfs/dbraw/zinc/09/79/89/554097989.db2.gz DOVPQCNHROWOAU-UHFFFAOYSA-N 0 0 471.626 5.503 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3oc4ccccc4c3C)c(OC)c2)SC1=S ZINC000002218070 554099162 /nfs/dbraw/zinc/09/91/62/554099162.db2.gz OZXCNJPLJRCXDH-MOSHPQCFSA-N 0 0 465.552 5.356 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3Cl)ccc2C1=O ZINC000002222289 554101602 /nfs/dbraw/zinc/10/16/02/554101602.db2.gz PZNMXERCOXSLOX-KSEXSDGBSA-N 0 0 466.873 5.201 50 30 JKEARN COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc3C2=O)c1 ZINC000002226457 554103522 /nfs/dbraw/zinc/10/35/22/554103522.db2.gz OTWVFMSNUNWNSY-MSXFZWOLSA-N 0 0 450.874 5.235 50 30 JKEARN O=C1c2ccc(OCc3ccc(Cl)cc3Cl)cc2O/C1=C\C1=Cc2ccccc2OC1 ZINC000002229147 554104564 /nfs/dbraw/zinc/10/45/64/554104564.db2.gz ZRHPUGSDTAAUDB-VROXFSQNSA-N 0 0 451.305 6.507 50 30 JKEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O ZINC000002238129 554108448 /nfs/dbraw/zinc/10/84/48/554108448.db2.gz PMJQJODDKKDMFS-WWPWHYENSA-N 0 0 465.332 6.896 50 30 JKEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000002240350 554109406 /nfs/dbraw/zinc/10/94/06/554109406.db2.gz CVMFYODUKHRRCP-YVLHZVERSA-N 0 0 465.383 5.104 50 30 JKEARN C=C(C)Cn1c(SCc2cccc(C)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000002240536 554109445 /nfs/dbraw/zinc/10/94/45/554109445.db2.gz SIIGLHFJQFKWSN-UHFFFAOYSA-N 0 0 456.655 6.845 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(Cl)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000002242913 554110319 /nfs/dbraw/zinc/11/03/19/554110319.db2.gz TVCGPGHAQQTTIS-NFQMXDRXSA-N 0 0 486.974 6.479 50 30 JKEARN O=C(C=Cc1ccc(F)cc1)NC1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1 ZINC000002249520 554113856 /nfs/dbraw/zinc/11/38/56/554113856.db2.gz PMVANZRLQPLNFV-UMVIXXMZSA-N 0 0 489.913 5.916 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(SCCCC)cc2)SC1=S ZINC000002249934 554114060 /nfs/dbraw/zinc/11/40/60/554114060.db2.gz UWJUWGODEBRUKY-QJOMJCCJSA-N 0 0 491.707 6.819 50 30 JKEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc21 ZINC000002255238 554118382 /nfs/dbraw/zinc/11/83/82/554118382.db2.gz ZUOABAGEWFWDCF-RWPZCVJISA-N 0 0 493.409 5.122 50 30 JKEARN COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000002257547 554119611 /nfs/dbraw/zinc/11/96/11/554119611.db2.gz REWMAGMAYRTANA-XJBRANNNSA-N 0 0 453.567 6.023 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)sc1c2CCCC1 ZINC000002263797 554123803 /nfs/dbraw/zinc/12/38/03/554123803.db2.gz BOXDBFOWDVIWRL-UHFFFAOYSA-N 0 0 480.442 5.560 50 30 JKEARN C[C@@H](CCc1ccccc1)NC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002265641 554124940 /nfs/dbraw/zinc/12/49/40/554124940.db2.gz SPTKPSYDQWBVRR-NNSKLCRTSA-N 0 0 497.002 5.453 50 30 JKEARN N#CC(C#N)=c1cc2c(c3ccccc31)=N[C@]13CCCC[C@H]1[C@@H](c1ccccc1)C=C(c1ccccc1)N23 ZINC000002271905 554127191 /nfs/dbraw/zinc/12/71/91/554127191.db2.gz SOSSTXKLKWXPIT-CRBXJKDESA-N 0 0 490.610 6.202 50 30 JKEARN O=C(NC(=O)c1c(F)cccc1F)Nc1cccc(SC(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000002272130 554127681 /nfs/dbraw/zinc/12/76/81/554127681.db2.gz RGFMYANUJIROIS-UHFFFAOYSA-N 0 0 476.320 5.809 50 30 JKEARN O[C@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21 ZINC000002274236 554128264 /nfs/dbraw/zinc/12/82/64/554128264.db2.gz BKQACYCBLLJVJL-LBPRGKRZSA-N 0 0 455.345 5.343 50 30 aggregator JKEARN C=C(Br)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3 ZINC000002275282 554128547 /nfs/dbraw/zinc/12/85/47/554128547.db2.gz YSZQVBFFQGDGPV-UHFFFAOYSA-N 0 0 463.422 5.299 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccccc3)n2)cc1 ZINC000002275318 554128570 /nfs/dbraw/zinc/12/85/70/554128570.db2.gz USTGRJZSNMJVFC-UHFFFAOYSA-N 0 0 466.562 6.279 50 30 JKEARN CCOC(=O)c1c(-c2ccc(Br)cc2)csc1/N=C/c1[nH]c2ccccc2c1Cl ZINC000002278594 554129986 /nfs/dbraw/zinc/12/99/86/554129986.db2.gz DMZJQFFAQPZVDV-OPEKNORGSA-N 0 0 487.806 7.240 50 30 JKEARN CCC(=O)Oc1ccc2oc3c(c2c1/C=N/c1ccc(I)cc1)CCCC3 ZINC000002282161 554131423 /nfs/dbraw/zinc/13/14/23/554131423.db2.gz BFSAIIBQRAMTIR-ZMOGYAJESA-N 0 0 473.310 5.982 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 ZINC000002283142 554131925 /nfs/dbraw/zinc/13/19/25/554131925.db2.gz HLTJMLBPNHTSJX-IBGZPJMESA-N 0 0 468.732 7.661 50 30 JKEARN Cc1ccc(OC(=O)c2cccc(Br)c2)c(/C=C2\Sc3ccccc3C2=O)c1 ZINC000002283078 554132085 /nfs/dbraw/zinc/13/20/85/554132085.db2.gz HSPUXDJLVZHGDH-BKUYFWCQSA-N 0 0 451.341 6.306 50 30 JKEARN CCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2cccc3ccccc32)C1=O ZINC000002284296 554132387 /nfs/dbraw/zinc/13/23/87/554132387.db2.gz NYOIJESFMXBTOU-FPOGMNQUSA-N 0 0 461.587 5.491 50 30 JKEARN CCc1c(C)sc(N[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(=O)OC)C(F)(F)F)c1C#N ZINC000002287226 554133429 /nfs/dbraw/zinc/13/34/29/554133429.db2.gz UFLWLPOMKJFCBM-GOSISDBHSA-N 0 0 494.322 5.071 50 30 JKEARN COc1cc(/C=C2/CC/C(=C/c3ccc(OC(F)F)c(OC)c3)C2=O)ccc1OC(F)F ZINC000002290605 554134975 /nfs/dbraw/zinc/13/49/75/554134975.db2.gz VEDZOFJAZKIHIR-VULZFCBJSA-N 0 0 452.400 5.737 50 30 JKEARN COc1ccc(C2=C(/C=N/Cc3ccccc3)[C@H](c3ccccc3)c3ccccc3O2)cc1OC ZINC000002291208 554135235 /nfs/dbraw/zinc/13/52/35/554135235.db2.gz AETNDELGKLVSIA-GQCRFCPSSA-N 0 0 461.561 6.910 50 30 JKEARN CCCCCCCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1OC)CCC3 ZINC000002294539 554137186 /nfs/dbraw/zinc/13/71/86/554137186.db2.gz XYXFZVZOFGFYKH-UHFFFAOYSA-N 0 0 468.648 5.655 50 30 JKEARN CC(CO)(CO)/N=C1\C=CC2=N[C@]34CCCC[C@H]3[C@H](c3ccccc3)C=C(c3ccccc3)N4C2=C1 ZINC000002295375 554137450 /nfs/dbraw/zinc/13/74/50/554137450.db2.gz SEIYRZPTGWLSDY-VWMFKWRDSA-N 0 0 479.624 5.106 50 30 JKEARN C=C(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000002295979 554137857 /nfs/dbraw/zinc/13/78/57/554137857.db2.gz 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COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000002322626 554147908 /nfs/dbraw/zinc/14/79/08/554147908.db2.gz KNMYEPDERWVHHX-BVXNIFABSA-N 0 0 498.966 5.282 50 30 JKEARN COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002331528 554151671 /nfs/dbraw/zinc/15/16/71/554151671.db2.gz YDTLTVOLDDERQV-UHFFFAOYSA-N 0 0 455.598 6.585 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000002332064 554152031 /nfs/dbraw/zinc/15/20/31/554152031.db2.gz PLPDSUWOHYSFNZ-UHFFFAOYSA-N 0 0 493.814 5.190 50 30 JKEARN C[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000002335944 554153744 /nfs/dbraw/zinc/15/37/44/554153744.db2.gz IMEZFMQJVFMPCR-CNOSZWPESA-N 0 0 452.377 5.456 50 30 JKEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000002337529 554154656 /nfs/dbraw/zinc/15/46/56/554154656.db2.gz SFJKJVWUGIRDGA-UHFFFAOYSA-N 0 0 482.915 5.446 50 30 JKEARN COc1cc(/C=C2\Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)cc(OC)c1OC ZINC000002345375 554158407 /nfs/dbraw/zinc/15/84/07/554158407.db2.gz LYAICNMSXWZEJL-NKVSQWTQSA-N 0 0 470.880 5.700 50 30 JKEARN C=CCNC(=S)c1c(-c2ccc(Br)cc2)c2c3n1cc(-c1ccccc1)n3CCCC2 ZINC000002347380 554159587 /nfs/dbraw/zinc/15/95/87/554159587.db2.gz AFDJGEVDITYYPZ-UHFFFAOYSA-N 0 0 490.470 6.625 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000002351211 554161625 /nfs/dbraw/zinc/16/16/25/554161625.db2.gz WSLXIAZPDLHOSU-BQYFSVDLSA-N 0 0 494.458 6.627 50 30 JKEARN Cc1ccc(N2C(=O)[C@](NC(=O)c3cccc(Cl)c3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002368661 554169100 /nfs/dbraw/zinc/16/91/00/554169100.db2.gz DDFRTPIZABSTOC-DEOSSOPVSA-N 0 0 490.909 5.369 50 30 JKEARN C#CCOc1ccc(-c2nnc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ccccc32)cc1 ZINC000002370338 554170098 /nfs/dbraw/zinc/17/00/98/554170098.db2.gz ZPBFNAVJDOSCCE-UHFFFAOYSA-N 0 0 462.553 5.679 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C(C)C)C2=O)c(C)c1 ZINC000002371661 554170902 /nfs/dbraw/zinc/17/09/02/554170902.db2.gz GURCSIPAWKRSNQ-HAHDFKILSA-N 0 0 475.639 6.022 50 30 JKEARN CC(C)(C)c1ccc(Sc2c(F)c(C#N)c(C#N)c(F)c2Sc2ccc(C(C)(C)C)cc2)cc1 ZINC000002371870 554170940 /nfs/dbraw/zinc/17/09/40/554170940.db2.gz LWYOSJKZMMIZKR-UHFFFAOYSA-N 0 0 492.660 8.606 50 30 JKEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 ZINC000002372171 554171289 /nfs/dbraw/zinc/17/12/89/554171289.db2.gz GKNDEZWURCNTEY-UHFFFAOYSA-N 0 0 463.047 5.358 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1cnccn1 ZINC000002376526 554173765 /nfs/dbraw/zinc/17/37/65/554173765.db2.gz FLIXIGZLMNGGNV-UHFFFAOYSA-N 0 0 499.625 5.237 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc3c(c2c1=O)CCCC3 ZINC000002378257 554174765 /nfs/dbraw/zinc/17/47/65/554174765.db2.gz FFDXRBUFRUQDHM-UHFFFAOYSA-N 0 0 460.024 5.215 50 30 JKEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccc(Br)c3)c3nc4ccccc4nc32)c1 ZINC000002380187 554175002 /nfs/dbraw/zinc/17/50/02/554175002.db2.gz GIEFHUBSBNAOGW-CCVNUDIWSA-N 0 0 499.372 5.372 50 30 JKEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c1 ZINC000002380337 554175264 /nfs/dbraw/zinc/17/52/64/554175264.db2.gz FHOOAWLELBOYKY-UUYOSTAYSA-N 0 0 481.298 5.302 50 30 JKEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(C(C)C)cc3)c3nc4ccccc4nc23)cc1C ZINC000002387443 554178195 /nfs/dbraw/zinc/17/81/95/554178195.db2.gz IDXGTQLOIKCSKG-WCMJOSRZSA-N 0 0 476.584 6.041 50 30 JKEARN CC(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 ZINC000002394059 554181062 /nfs/dbraw/zinc/18/10/62/554181062.db2.gz XXXGQTRKDSBIAY-FJEPWZHXSA-N 0 0 482.975 6.078 50 30 JKEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(OCC)cc2)c2nc3ccccc3nc21 ZINC000002396451 554183144 /nfs/dbraw/zinc/18/31/44/554183144.db2.gz OVKUDINIOWZZDJ-UXHLAJHPSA-N 0 0 472.593 5.148 50 30 JKEARN COc1cc(/C=C2\Oc3cc(OCc4c(Cl)cccc4Cl)ccc3C2=O)cc(OC)c1OC ZINC000002399724 554185013 /nfs/dbraw/zinc/18/50/13/554185013.db2.gz RBCVQOKIESRORB-NKVSQWTQSA-N 0 0 487.335 6.214 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)c1ccc2c(c1)OCO2 ZINC000002400210 554185250 /nfs/dbraw/zinc/18/52/50/554185250.db2.gz VSGMCBZEJBMKOC-NKVSQWTQSA-N 0 0 465.255 5.013 50 30 JKEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)ccc3C2=O)c1OC ZINC000002401104 554185754 /nfs/dbraw/zinc/18/57/54/554185754.db2.gz KTPUYMZLPHIWNV-MTJSOVHGSA-N 0 0 481.298 5.302 50 30 JKEARN Cc1ccsc1/C=C1\Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)ccc2C1=O ZINC000002401918 554186360 /nfs/dbraw/zinc/18/63/60/554186360.db2.gz CGVAAWRUWNHZCV-ULJHMMPZSA-N 0 0 453.519 7.010 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4Cl)nc3c1[C@@H]2c1ccccc1 ZINC000002406017 554188542 /nfs/dbraw/zinc/18/85/42/554188542.db2.gz QZYPDPDTHQJNOK-HXUWFJFHSA-N 0 0 491.378 6.266 50 30 JKEARN CCOC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002406592 554188855 /nfs/dbraw/zinc/18/88/55/554188855.db2.gz VOOGYQOEDKQOQS-HSZRJFAPSA-N 0 0 453.589 5.110 50 30 JKEARN Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002406841 554189022 /nfs/dbraw/zinc/18/90/22/554189022.db2.gz JEXVSDNZLFAPHM-UVHMKAGCSA-N 0 0 496.379 5.189 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OCc3ccc(Br)cc3)ccc2C1=O ZINC000002406868 554189056 /nfs/dbraw/zinc/18/90/56/554189056.db2.gz NGUPRLGIUMEXKN-YUMLRZHGSA-N 0 0 463.327 6.209 50 30 JKEARN CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)[C@H]4c2ccccc2)cc1 ZINC000002407135 554189471 /nfs/dbraw/zinc/18/94/71/554189471.db2.gz KRJJFZQNGBYLAL-JOCHJYFZSA-N 0 0 465.557 5.025 50 30 JKEARN CC(C)(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 ZINC000002412641 554192891 /nfs/dbraw/zinc/19/28/91/554192891.db2.gz KKNNVDTYKKUSOU-JFLMPSFJSA-N 0 0 489.626 5.241 50 30 JKEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1 ZINC000002413666 554193640 /nfs/dbraw/zinc/19/36/40/554193640.db2.gz QIZZNYYRYQWFCB-FQEVSTJZSA-N 0 0 479.945 5.175 50 30 JKEARN N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000002414198 554193932 /nfs/dbraw/zinc/19/39/32/554193932.db2.gz SAUPYDPGRSFXRF-UHFFFAOYSA-N 0 0 463.752 5.412 50 30 JKEARN CCCCCCCn1c(N)c(S(=O)(=O)c2ccc(C)c(C)c2)c2nc3ccccc3nc21 ZINC000002414502 554194188 /nfs/dbraw/zinc/19/41/88/554194188.db2.gz VMPRBGOFMLYILA-UHFFFAOYSA-N 0 0 450.608 5.587 50 30 JKEARN Cc1ccc(N2C(=O)[C@](NC(=O)c3ccccc3Cl)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002415443 554194752 /nfs/dbraw/zinc/19/47/52/554194752.db2.gz SQFSJGSDHIZUKW-DEOSSOPVSA-N 0 0 490.909 5.369 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3c(F)cccc3Cl)ccc2C1=O ZINC000002416441 554195346 /nfs/dbraw/zinc/19/53/46/554195346.db2.gz WJAJWHDZZBXSSF-VROXFSQNSA-N 0 0 470.880 5.700 50 30 JKEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)CCC1CCCCC1)(C(F)(F)F)C(=O)N2C1CCCCCC1 ZINC000002417467 554196286 /nfs/dbraw/zinc/19/62/86/554196286.db2.gz WJPLRZACFVVSRI-SANMLTNESA-N 0 0 496.614 5.972 50 30 JKEARN N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000002418370 554196809 /nfs/dbraw/zinc/19/68/09/554196809.db2.gz ROBKJFFQEFMGAI-UHFFFAOYSA-N 0 0 470.960 5.772 50 30 JKEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCc3ccccc3Cl)ccc2C1=O ZINC000002419187 554197144 /nfs/dbraw/zinc/19/71/44/554197144.db2.gz ZLUJVOOAHOSNJI-MYKKPKGFSA-N 0 0 452.890 5.561 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002420205 554197885 /nfs/dbraw/zinc/19/78/85/554197885.db2.gz YCQYYLMZGHLOES-UHFFFAOYSA-N 0 0 455.562 5.322 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cc5ccccc5cc4O)nc3c1[C@@H]2c1ccccc1 ZINC000002420587 554198255 /nfs/dbraw/zinc/19/82/55/554198255.db2.gz NKXCAEAJEIKGPU-XMMPIXPASA-N 0 0 488.547 5.818 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cc5ccccc5cc4O)nc3c1[C@H]2c1ccccc1 ZINC000002420588 554198273 /nfs/dbraw/zinc/19/82/73/554198273.db2.gz NKXCAEAJEIKGPU-DEOSSOPVSA-N 0 0 488.547 5.818 50 30 JKEARN COC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000002421971 554199131 /nfs/dbraw/zinc/19/91/31/554199131.db2.gz LVUVVXBUHAVOHZ-NRFANRHFSA-N 0 0 459.980 5.065 50 30 JKEARN COc1ccccc1/C=C/C=C1\Oc2cc(OCc3ccc(Cl)cc3Cl)ccc2C1=O ZINC000002426532 554201877 /nfs/dbraw/zinc/20/18/77/554201877.db2.gz URLTVSOMVJTEIH-YUMLRZHGSA-N 0 0 453.321 6.753 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cc(C)ccc2OC)c1=O ZINC000002427579 554202313 /nfs/dbraw/zinc/20/23/13/554202313.db2.gz NHBDPPZTGICUBS-UHFFFAOYSA-N 0 0 469.589 5.879 50 30 JKEARN COc1ccc([C@H]2c3c4nc(-c5cccc(C)c5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002427637 554202753 /nfs/dbraw/zinc/20/27/53/554202753.db2.gz ZVVGVKLIIINLLA-JOCHJYFZSA-N 0 0 466.541 5.276 50 30 JKEARN COc1ccc([C@@H]2c3c4nc(-c5cccc(C)c5)nn4cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002427638 554202812 /nfs/dbraw/zinc/20/28/12/554202812.db2.gz ZVVGVKLIIINLLA-QFIPXVFZSA-N 0 0 466.541 5.276 50 30 JKEARN CCOc1ccc(/N=C2\c3cccc4c3N(C2=O)C(C)(C)C[C@]4(C)c2ccc(Cl)cc2)cc1 ZINC000002432912 554205817 /nfs/dbraw/zinc/20/58/17/554205817.db2.gz XRDRIRYFXPFGIK-BXGBRHPFSA-N 0 0 458.989 6.694 50 30 JKEARN CCOc1ccc(/N=C2\c3cccc4c3N(C2=O)C(C)(C)C[C@@]4(C)c2ccc(Cl)cc2)cc1 ZINC000002432916 554205898 /nfs/dbraw/zinc/20/58/98/554205898.db2.gz XRDRIRYFXPFGIK-YIDAQTQHSA-N 0 0 458.989 6.694 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(Cl)cc4)nc3c1[C@H]2c1ccccc1 ZINC000002434511 554206808 /nfs/dbraw/zinc/20/68/08/554206808.db2.gz MRQKXUMYGMMBKL-FQEVSTJZSA-N 0 0 456.933 5.612 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c1=O ZINC000002434478 554206868 /nfs/dbraw/zinc/20/68/68/554206868.db2.gz KWVAXXIZHCRWQL-UHFFFAOYSA-N 0 0 455.562 5.571 50 30 JKEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O ZINC000002434891 554207124 /nfs/dbraw/zinc/20/71/24/554207124.db2.gz MMRFBGNWJLUCJW-YVNNLAQVSA-N 0 0 495.281 5.022 50 30 JKEARN O=C(Oc1c2ccccc2c2onc3c2c1C(=O)C=C3Oc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000002439412 554209022 /nfs/dbraw/zinc/20/90/22/554209022.db2.gz LAPPIIZCDFADLF-UHFFFAOYSA-N 0 0 478.416 5.725 50 30 JKEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1 ZINC000002440069 554209247 /nfs/dbraw/zinc/20/92/47/554209247.db2.gz WJIQQQRVLVXJPZ-IBGZPJMESA-N 0 0 495.354 5.327 50 30 JKEARN CCCCCCCn1cnc2c(c3nc4ccccc4nc3n2CCc2ccc(OC)cc2)c1=O ZINC000002440418 554209620 /nfs/dbraw/zinc/20/96/20/554209620.db2.gz SDCLXPPLMPBNLT-UHFFFAOYSA-N 0 0 469.589 5.516 50 30 JKEARN O=C1c2ccc(OCc3ccc(Br)cc3)cc2O/C1=C\c1c(F)cccc1Cl ZINC000002442003 554210090 /nfs/dbraw/zinc/21/00/90/554210090.db2.gz SJCPLBJOHJNOOG-NHDPSOOVSA-N 0 0 459.698 6.437 50 30 JKEARN CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000002452207 554219167 /nfs/dbraw/zinc/21/91/67/554219167.db2.gz DPKVTBBHEXFFHI-VWLOTQADSA-N 0 0 464.974 5.781 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cccc(C)c1 ZINC000002454049 554221146 /nfs/dbraw/zinc/22/11/46/554221146.db2.gz OSHNHMUGBNGQEA-UHFFFAOYSA-N 0 0 470.598 5.749 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc(Br)cc2)o1 ZINC000002497291 554228581 /nfs/dbraw/zinc/22/85/81/554228581.db2.gz ORLQBRGJZXFLQP-NDEPHWFRSA-N 0 0 498.420 8.172 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000002502087 554229634 /nfs/dbraw/zinc/22/96/34/554229634.db2.gz UNAICXHUMJQYMG-RUZDIDTESA-N 0 0 454.526 5.042 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000002501873 554229648 /nfs/dbraw/zinc/22/96/48/554229648.db2.gz IIYJCWYEXFYHGP-OAQYLSRUSA-N 0 0 477.586 5.326 50 30 JKEARN O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl ZINC000002532315 554232869 /nfs/dbraw/zinc/23/28/69/554232869.db2.gz NFVBLHVDADMTHT-JFLMPSFJSA-N 0 0 499.375 5.678 50 30 JKEARN CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002531836 554232949 /nfs/dbraw/zinc/23/29/49/554232949.db2.gz LQGAUZSVEDEQPB-MTDXEUNCSA-N 0 0 488.565 5.079 50 30 JKEARN COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002542449 554233864 /nfs/dbraw/zinc/23/38/64/554233864.db2.gz 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O=C(Oc1ccc(Br)cc1/C=N/NC(=S)NC1CCCCC1)c1ccc(Cl)cc1 ZINC000002544048 554234507 /nfs/dbraw/zinc/23/45/07/554234507.db2.gz VDTDAFAOBJSQEF-ZMOGYAJESA-N 0 0 494.842 5.452 50 30 JKEARN O=C(Oc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc(Cl)c1)c1ccccc1 ZINC000002544483 554234680 /nfs/dbraw/zinc/23/46/80/554234680.db2.gz HRVSQZJAAFXALA-ZMOGYAJESA-N 0 0 488.794 5.642 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002544700 554234720 /nfs/dbraw/zinc/23/47/20/554234720.db2.gz AXYRXEQRUDJHFA-UHFFFAOYSA-N 0 0 455.027 6.121 50 30 JKEARN C=CCn1c(CSc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000002544635 554234737 /nfs/dbraw/zinc/23/47/37/554234737.db2.gz DEOWZGMQJQJQQX-UHFFFAOYSA-N 0 0 460.422 5.494 50 30 JKEARN N#C[C@H](c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000002549051 554235400 /nfs/dbraw/zinc/23/54/00/554235400.db2.gz QLJGJHHHITWYMK-FGZHOGPDSA-N 0 0 473.197 7.420 50 30 JKEARN COc1ccc(NC(=S)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3Cl)c2)cc1 ZINC000002553596 554235722 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C=CCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nnc1-c1ccccc1F ZINC000002624486 554248414 /nfs/dbraw/zinc/24/84/14/554248414.db2.gz ROTPYMJOKJJFFG-UHFFFAOYSA-N 0 0 452.342 5.011 50 30 JKEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000002624314 554248485 /nfs/dbraw/zinc/24/84/85/554248485.db2.gz XUFKGIJSTIETNW-QFIPXVFZSA-N 0 0 474.417 5.388 50 30 JKEARN C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)c1C ZINC000002628471 554251504 /nfs/dbraw/zinc/25/15/04/554251504.db2.gz YMUSHOBSTLVVRK-UHFFFAOYSA-N 0 0 463.990 5.618 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nnc1-c1ccccc1F ZINC000002634236 554255193 /nfs/dbraw/zinc/25/51/93/554255193.db2.gz PTDWXABBEUESTI-UHFFFAOYSA-N 0 0 452.342 5.011 50 30 JKEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nc2sc(CC)cc2c1=O ZINC000002634407 554255598 /nfs/dbraw/zinc/25/55/98/554255598.db2.gz GRPPVQLVBXBRGR-UHFFFAOYSA-N 0 0 486.619 5.200 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nc2sc(CC)cc2c1=O ZINC000002635618 554256313 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5.116 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002727241 554313258 /nfs/dbraw/zinc/31/32/58/554313258.db2.gz XJKFCPGVVTYRBV-HXOBKFHXSA-N 0 0 498.626 5.314 50 30 JKEARN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccs1 ZINC000002727229 554313271 /nfs/dbraw/zinc/31/32/71/554313271.db2.gz JDZBMXGBJWSMSX-DWXRJYCRSA-N 0 0 481.614 5.087 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(Cl)cc1 ZINC000002727293 554313278 /nfs/dbraw/zinc/31/32/78/554313278.db2.gz MPWYBQIMDPLUOD-SBUREZEXSA-N 0 0 472.006 5.343 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1OCC ZINC000002731785 554316153 /nfs/dbraw/zinc/31/61/53/554316153.db2.gz NTBQXOLUUYJVLX-IQGLISFBSA-N 0 0 481.614 5.088 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1OCC ZINC000002731784 554316159 /nfs/dbraw/zinc/31/61/59/554316159.db2.gz NTBQXOLUUYJVLX-CJAUYULYSA-N 0 0 481.614 5.088 50 30 JKEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1OCC ZINC000002731782 554316174 /nfs/dbraw/zinc/31/61/74/554316174.db2.gz NTBQXOLUUYJVLX-BVZFJXPGSA-N 0 0 481.614 5.088 50 30 JKEARN COc1ccc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc1Br ZINC000002734392 554318382 /nfs/dbraw/zinc/31/83/82/554318382.db2.gz LZQYRZNORCZRBK-KHHYFDFNSA-N 0 0 493.426 6.883 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 ZINC000002735791 554319185 /nfs/dbraw/zinc/31/91/85/554319185.db2.gz FQMNALNNYUUORX-XMMPIXPASA-N 0 0 489.996 5.959 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c3ccccc3n2)cc1C ZINC000002736310 554319414 /nfs/dbraw/zinc/31/94/14/554319414.db2.gz KVHSCOLJRSPKIH-INIZCTEOSA-N 0 0 451.595 6.829 50 30 JKEARN Cc1sc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc32)c(C#N)c1C ZINC000002737435 554319943 /nfs/dbraw/zinc/31/99/43/554319943.db2.gz KVDRFDOAAXRRCN-UHFFFAOYSA-N 0 0 462.372 6.467 50 30 JKEARN C#CCOc1c(Br)cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1OC ZINC000002740898 554321640 /nfs/dbraw/zinc/32/16/40/554321640.db2.gz JRMNTNJYJUOSDM-HSZRJFAPSA-N 0 0 481.321 5.380 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)cc1C ZINC000002742034 554322139 /nfs/dbraw/zinc/32/21/39/554322139.db2.gz UWNAWIFMKRXSFU-UHFFFAOYSA-N 0 0 451.595 6.973 50 30 JKEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)sc2C1 ZINC000002742614 554322459 /nfs/dbraw/zinc/32/24/59/554322459.db2.gz ZJXSHXNNQMCSKH-FQEVSTJZSA-N 0 0 479.649 7.628 50 30 JKEARN CC(C)(C)c1ccc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1 ZINC000002743842 554323018 /nfs/dbraw/zinc/32/30/18/554323018.db2.gz TWKDKHSLAYVSMT-LQKURTRISA-N 0 0 451.035 7.581 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1ccc(COc3ccc(Cl)cc3Cl)o1)CCCCC2 ZINC000002746046 554323838 /nfs/dbraw/zinc/32/38/38/554323838.db2.gz KQBWBFFYXFFLHX-UHFFFAOYSA-N 0 0 461.370 6.620 50 30 JKEARN C=CCn1c2ccccc2c2nnc(SCC(=O)N3c4ccccc4Sc4ccccc43)nc21 ZINC000002751202 554326451 /nfs/dbraw/zinc/32/64/51/554326451.db2.gz 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GPAUHLSXFQBOAF-HSZRJFAPSA-N 0 0 469.503 6.053 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc3ccccc32)C2=C(CC(C)(C)CC2=O)N1 ZINC000002758183 554329866 /nfs/dbraw/zinc/32/98/66/554329866.db2.gz IGDQTXZQCBFZPQ-MUUNZHRXSA-N 0 0 465.593 6.230 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OCC)cc1 ZINC000002758194 554329888 /nfs/dbraw/zinc/32/98/88/554329888.db2.gz QKYBTVQKLHFLMM-IDISGSTGSA-N 0 0 475.585 5.409 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000002758255 554329934 /nfs/dbraw/zinc/32/99/34/554329934.db2.gz VNRZVQQFZUDSMH-XHCCPWGMSA-N 0 0 491.584 5.027 50 30 JKEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1c(F)cccc1Cl ZINC000002758804 554330311 /nfs/dbraw/zinc/33/03/11/554330311.db2.gz AQMPEZMRTLAXAR-FATZIPQQSA-N 0 0 475.969 5.092 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc3ccccc32)C2=C(CC(C)(C)CC2=O)N1 ZINC000002758347 554330363 /nfs/dbraw/zinc/33/03/63/554330363.db2.gz 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UPHSNEKDYHGIRW-QYBDOPJKSA-N 0 0 496.003 5.672 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1coc2ccccc2c1=O ZINC000002772083 554337460 /nfs/dbraw/zinc/33/74/60/554337460.db2.gz QWLYVLAVQBSMRL-GYCJOSAFSA-N 0 0 475.566 5.169 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002775458 554338768 /nfs/dbraw/zinc/33/87/68/554338768.db2.gz TURBGGWVSGUIDL-RUZDIDTESA-N 0 0 477.626 5.635 50 30 biogenic JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000002775310 554338845 /nfs/dbraw/zinc/33/88/45/554338845.db2.gz VPDZIEPLPHDLPN-FQRUVTKNSA-N 0 0 479.020 5.721 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000002775417 554338847 /nfs/dbraw/zinc/33/88/47/554338847.db2.gz MGHOBQGDYZDQFO-HSZRJFAPSA-N 0 0 482.374 5.039 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(F)c1 ZINC000002775856 554339178 /nfs/dbraw/zinc/33/91/78/554339178.db2.gz 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457.617 5.139 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)sc2C1 ZINC000002793702 554349518 /nfs/dbraw/zinc/34/95/18/554349518.db2.gz FPUKGEMBUJCKSP-QGZVFWFLSA-N 0 0 497.462 6.030 50 30 JKEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002796944 554351066 /nfs/dbraw/zinc/35/10/66/554351066.db2.gz XIOAUMOPBVDXMR-OAQYLSRUSA-N 0 0 457.412 5.066 50 30 JKEARN COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc(I)c1OC ZINC000002823575 554365108 /nfs/dbraw/zinc/36/51/08/554365108.db2.gz DDTCBKUIXROPMP-DHDCSXOGSA-N 0 0 497.379 5.212 50 30 JKEARN C=CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)cc1 ZINC000002825360 554365931 /nfs/dbraw/zinc/36/59/31/554365931.db2.gz MHFAOFGACKOFSL-UHFFFAOYSA-N 0 0 460.599 5.417 50 30 JKEARN CCCCN1C2=C(C(=O)c3ccccc32)[C@H](c2ccc(Cl)c(Cl)c2)C2=C1CCCC2=O ZINC000002826317 554366427 /nfs/dbraw/zinc/36/64/27/554366427.db2.gz YIQNPDCRFHSHIU-JOCHJYFZSA-N 0 0 452.381 6.807 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(-c3cn(/N=C/c4ccccc4)c(N)n3)cc2)cc1 ZINC000002831784 554368116 /nfs/dbraw/zinc/36/81/16/554368116.db2.gz RRKXWROIBQLBJI-WEMUVCOSSA-N 0 0 450.630 7.585 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nnc1-c1ccco1 ZINC000002837632 554370896 /nfs/dbraw/zinc/37/08/96/554370896.db2.gz KMEWLSYWFNJPAQ-AWEZNQCLSA-N 0 0 469.636 5.373 50 30 JKEARN CCc1c(C)sc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1C#N ZINC000002840472 554372231 /nfs/dbraw/zinc/37/22/31/554372231.db2.gz DJPYWHUPUQEOJL-ZDUSSCGKSA-N 0 0 476.549 6.086 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2cccc(F)c2)cc1 ZINC000002844421 554375127 /nfs/dbraw/zinc/37/51/27/554375127.db2.gz SNESJKGIEDORGI-DCFHFQCYSA-N 0 0 487.527 5.532 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Br)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000002844999 554375439 /nfs/dbraw/zinc/37/54/39/554375439.db2.gz JCOWTPNZQQDCGX-OSPHWJPCSA-N 0 0 498.392 5.901 50 30 JKEARN COc1ccccc1OCCOc1ccc(Cl)cc1/C=N/NC(=S)Nc1ccccc1 ZINC000002844702 554375445 /nfs/dbraw/zinc/37/54/45/554375445.db2.gz YWUQWVZBFMGZBW-PCLIKHOPSA-N 0 0 455.967 5.127 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Br)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000002844998 554375464 /nfs/dbraw/zinc/37/54/64/554375464.db2.gz JCOWTPNZQQDCGX-MZNJEOGPSA-N 0 0 498.392 5.901 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000002845193 554375699 /nfs/dbraw/zinc/37/56/99/554375699.db2.gz UJLJISBNTYLFOK-WAIKUNEKSA-N 0 0 473.466 5.769 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)SC1=S ZINC000002852158 554380228 /nfs/dbraw/zinc/38/02/28/554380228.db2.gz WSJHTPJOIXXHDI-JAIQZWGSSA-N 0 0 459.423 6.384 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc(Cl)cc1 ZINC000002857394 554383968 /nfs/dbraw/zinc/38/39/68/554383968.db2.gz JXMOMIONNBQHHC-UHFFFAOYSA-N 0 0 481.778 5.417 50 30 JKEARN CC(=O)c1ccc(NC(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)cc1 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452.601 5.993 50 30 JKEARN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CCCOc1ccccc1 ZINC000002865489 554391188 /nfs/dbraw/zinc/39/11/88/554391188.db2.gz AEEABPQYWFYAEZ-QFIPXVFZSA-N 0 0 453.369 6.755 50 30 JKEARN COC(=O)c1cc(C(=O)Nc2cc(Cl)c([C@@H](C#N)c3ccc(Cl)cc3)cc2C)cc([N+](=O)[O-])c1 ZINC000002865426 554391247 /nfs/dbraw/zinc/39/12/47/554391247.db2.gz BMBBFDJBNKMQAZ-FQEVSTJZSA-N 0 0 498.322 5.904 50 30 JKEARN C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1Cl ZINC000002878159 554399958 /nfs/dbraw/zinc/39/99/58/554399958.db2.gz PGMFQSUKQLMPHC-UHFFFAOYSA-N 0 0 465.381 5.175 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@H](c1ccccc1)C[C@@H]3C(F)(F)F)CCC2 ZINC000002879438 554400855 /nfs/dbraw/zinc/40/08/55/554400855.db2.gz BYBUNSYQUXCPRE-FUHWJXTLSA-N 0 0 457.481 5.218 50 30 JKEARN C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000002881314 554403154 /nfs/dbraw/zinc/40/31/54/554403154.db2.gz WLQMXBIHBPDOGB-UHFFFAOYSA-N 0 0 459.571 5.488 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)[C@H](c1ccccc1I)Nc1c3ccccc3ccc12 ZINC000002896841 554409779 /nfs/dbraw/zinc/40/97/79/554409779.db2.gz UYGBPAQSPSAZQT-DEOSSOPVSA-N 0 0 479.361 6.754 50 30 JKEARN CC(=O)Nc1ccc(NC2=C(Cl)C(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)cc1 ZINC000002904538 554410320 /nfs/dbraw/zinc/41/03/20/554410320.db2.gz DUSTTXQQCINRKY-UHFFFAOYSA-N 0 0 450.536 6.474 50 30 JKEARN C=CCn1c(=O)c2c3c(sc2nc1Sc1ncnc2sc4c(c21)CCCC4)CCCC3 ZINC000002905278 554410727 /nfs/dbraw/zinc/41/07/27/554410727.db2.gz RMEDAEVJBCMGHN-UHFFFAOYSA-N 0 0 466.657 5.558 50 30 JKEARN C#CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OCC ZINC000002991633 554421013 /nfs/dbraw/zinc/42/10/13/554421013.db2.gz YWLUKGYUJMTOCB-UHFFFAOYSA-N 0 0 498.417 5.293 50 30 JKEARN C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC ZINC000002999485 554422519 /nfs/dbraw/zinc/42/25/19/554422519.db2.gz OFYAUVBYCMPROH-UHFFFAOYSA-N 0 0 459.336 5.151 50 30 JKEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(C(C)C)c(OCC)cc2C)C1=O ZINC000003004533 554422794 /nfs/dbraw/zinc/42/27/94/554422794.db2.gz ZUICLZMSECHFKB-HAHDFKILSA-N 0 0 493.625 5.687 50 30 JKEARN Cc1nn(CCC#N)c2c1[P@@](=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccc(F)cc1)=N2 ZINC000003199060 554429911 /nfs/dbraw/zinc/42/99/11/554429911.db2.gz XDKVLYISFNNJFP-UUWRZZSWSA-N 0 0 490.401 5.217 50 30 JKEARN COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000003280345 554441763 /nfs/dbraw/zinc/44/17/63/554441763.db2.gz TXZLIRPLGHXPMK-UHFFFAOYSA-N 0 0 497.624 5.843 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3cccc(OCc4ccccc4)c3)sc2C1 ZINC000003283449 554442693 /nfs/dbraw/zinc/44/26/93/554442693.db2.gz URXPAXNPQXUEIZ-KRWDZBQOSA-N 0 0 460.555 5.119 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccco3)n1Cc1ccccc1)CCCCC2 ZINC000003296091 554446235 /nfs/dbraw/zinc/44/62/35/554446235.db2.gz LCMSNSXQUHCVEX-UHFFFAOYSA-N 0 0 489.626 5.519 50 30 JKEARN N#Cc1c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)oc(-c2ccco2)c1-c1ccco1 ZINC000003305800 554448125 /nfs/dbraw/zinc/44/81/25/554448125.db2.gz MYWXTXPQFDZMGI-UHFFFAOYSA-N 0 0 477.687 6.649 50 30 JKEARN CCOc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc(Cl)c1OC ZINC000003324853 554451642 /nfs/dbraw/zinc/45/16/42/554451642.db2.gz IFCOQLRLMGERPQ-MDZDMXLPSA-N 0 0 488.993 5.144 50 30 JKEARN COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2Sc2ccccc2C#N)c2ccccc2)c1 ZINC000003336632 554453713 /nfs/dbraw/zinc/45/37/13/554453713.db2.gz YUTYNKYESRAOQY-MHZLTWQESA-N 0 0 494.572 6.255 50 30 JKEARN Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000003352322 554456815 /nfs/dbraw/zinc/45/68/15/554456815.db2.gz GQEKVLGBRHSMGP-UHFFFAOYSA-N 0 0 486.622 5.237 50 30 JKEARN COc1ccc(CC(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 ZINC000003357999 554457944 /nfs/dbraw/zinc/45/79/44/554457944.db2.gz KKFCKHSWTJGFBS-UHFFFAOYSA-N 0 0 466.493 5.218 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3c(=O)n1-c1ccccc1F)CCCC2 ZINC000003393149 554461314 /nfs/dbraw/zinc/46/13/14/554461314.db2.gz AGCZPEPTXZKIBA-UHFFFAOYSA-N 0 0 490.585 5.068 50 30 JKEARN CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cccnc1 ZINC000003478688 554465539 /nfs/dbraw/zinc/46/55/39/554465539.db2.gz DSZYZJHTTAHXBO-UHFFFAOYSA-N 0 0 468.586 5.057 50 30 JKEARN O=C1C(=O)N(Cc2ccccc2)[C@@]2(c3ccccc3)Nc3ccccc3N=C(c3ccccc3)C12 ZINC000003772525 554470568 /nfs/dbraw/zinc/47/05/68/554470568.db2.gz PTMWVSDJFFFPIZ-SSEXGKCCSA-N 0 0 457.533 5.400 50 30 JKEARN C=CCn1c(C)c(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 ZINC000003772403 554470575 /nfs/dbraw/zinc/47/05/75/554470575.db2.gz GQENBHYCNGUIQK-ZCTHSVRISA-N 0 0 467.638 6.757 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2cccc3ccccc32)N(CCc2ccccc2)C1=O ZINC000004089342 554472605 /nfs/dbraw/zinc/47/26/05/554472605.db2.gz PJZNKJREYIZPQA-GROPNIIDSA-N 0 0 493.657 7.057 50 30 JKEARN CN1c2ccccc2S/C1=C1\S/C(=N\c2ccc3ccccc3c2)N(CCc2ccccc2)C1=O ZINC000004089344 554472627 /nfs/dbraw/zinc/47/26/27/554472627.db2.gz VRVWSVKMKYAXKL-GROPNIIDSA-N 0 0 493.657 7.057 50 30 JKEARN CC(=O)c1ccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2CCc2ccccc2)cc1 ZINC000004089366 554472841 /nfs/dbraw/zinc/47/28/41/554472841.db2.gz YSNOJAUFDLJKLH-GZCDXWOBSA-N 0 0 485.634 6.106 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccc(Cl)cc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000004793385 554480421 /nfs/dbraw/zinc/48/04/21/554480421.db2.gz XNKWDUFXMCJJTE-HXUWFJFHSA-N 0 0 463.990 6.001 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4C)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004793309 554480439 /nfs/dbraw/zinc/48/04/39/554480439.db2.gz ZLYMCYYVTYYNKY-QFIPXVFZSA-N 0 0 471.626 5.880 50 30 JKEARN CCN(CC)c1ccc([C@H]2c3c(cc(OC)c(OC)c3OC)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004794446 554480674 /nfs/dbraw/zinc/48/06/74/554480674.db2.gz YDTKJYCLLPFUKF-HSZRJFAPSA-N 0 0 464.606 5.759 50 30 JKEARN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(N=Nc1ccccc1)[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000005317197 554488232 /nfs/dbraw/zinc/48/82/32/554488232.db2.gz LQEMIHDBXHYYJJ-XAUWAZNKSA-N 0 0 484.299 5.100 50 30 JKEARN CC1=Nc2nc3ccccc3n2[C@H](c2ccc(N(C)c3ccccc3)cc2)C1C(=O)c1ccccc1 ZINC000005918504 554495757 /nfs/dbraw/zinc/49/57/57/554495757.db2.gz IDLADDIHYXDLDS-GDLZYMKVSA-N 0 0 470.576 6.976 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000005918378 554495781 /nfs/dbraw/zinc/49/57/81/554495781.db2.gz PKXHINKODSDGCX-HSZRJFAPSA-N 0 0 464.537 5.086 50 30 JKEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000005919179 554496180 /nfs/dbraw/zinc/49/61/80/554496180.db2.gz VKJSTUYDRBXHQD-NSYGIPOTSA-N 0 0 473.525 5.170 50 30 JKEARN CCSc1sc(CC)cc1[C@@H]1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005928474 554496512 /nfs/dbraw/zinc/49/65/12/554496512.db2.gz XBXUPOQICRGRQC-HSZRJFAPSA-N 0 0 495.714 6.369 50 30 JKEARN O=C1C=C2C(=N[C@]34CCCC[C@@H]3[C@H](c3ccccc3)C3=C(c5ccccc5CC3)N24)c2ccccc21 ZINC000005940322 554496581 /nfs/dbraw/zinc/49/65/81/554496581.db2.gz IXGQAFZANVLSEL-JUQKIHQQSA-N 0 0 468.600 6.913 50 30 JKEARN CC(C)(C)c1ccc(-c2cc(-c3ccccc3)nc(SCc3ccccc3Cl)c2C#N)cc1 ZINC000006075511 554502566 /nfs/dbraw/zinc/50/25/66/554502566.db2.gz SIBJYQZGEYNIHE-UHFFFAOYSA-N 0 0 469.053 8.530 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000006077204 554502843 /nfs/dbraw/zinc/50/28/43/554502843.db2.gz MHNPUWJLVDNWMQ-MUUNZHRXSA-N 0 0 487.521 8.428 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000006090119 554504578 /nfs/dbraw/zinc/50/45/78/554504578.db2.gz LDYJDVYOQDGHRL-UHFFFAOYSA-N 0 0 478.661 8.276 50 30 JKEARN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(N2CCCCC2)cc1 ZINC000006142199 554508530 /nfs/dbraw/zinc/50/85/30/554508530.db2.gz VXIRYSYAJGWXEA-DXWCKFLSSA-N 0 0 484.625 5.842 50 30 JKEARN N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)NCc1ccccc1 ZINC000006144195 554509969 /nfs/dbraw/zinc/50/99/69/554509969.db2.gz KIRWVAJFHNKAHF-UHFFFAOYSA-N 0 0 469.997 6.349 50 30 JKEARN C[C@H](NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)C12CC3CC(CC(C3)C1)C2 ZINC000006177230 554515020 /nfs/dbraw/zinc/51/50/20/554515020.db2.gz AOSQKJFJGWPJHN-BTVKBFDZSA-N 0 0 499.602 6.452 50 30 JKEARN COCc1cc(C)nc(N=NCc2ccc(OCc3cccc4ccccc43)c(OC)c2)c1C#N ZINC000006177742 554515292 /nfs/dbraw/zinc/51/52/92/554515292.db2.gz YGLYVELPQVFKJV-OKCVXOCRSA-N 0 0 466.541 5.595 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2c(c1-c1ccc(O)cc1)CCCC2 ZINC000006190405 554516582 /nfs/dbraw/zinc/51/65/82/554516582.db2.gz TTYJNBFVGFWKKC-UHFFFAOYSA-N 0 0 476.601 6.847 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006196434 554518587 /nfs/dbraw/zinc/51/85/87/554518587.db2.gz XOPAAWODOIJANI-AREMUKBSSA-N 0 0 475.585 5.312 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1OCC ZINC000006197133 554519170 /nfs/dbraw/zinc/51/91/70/554519170.db2.gz YOZTWWZWZWAOHR-PPHZAIPVSA-N 0 0 491.584 5.027 50 30 JKEARN CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(C)cc1 ZINC000006245684 554522035 /nfs/dbraw/zinc/52/20/35/554522035.db2.gz FKXFBPSKUVNQNN-HJOGWXRNSA-N 0 0 456.380 5.156 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C)c3)c2C#N)cc1 ZINC000006245927 554522245 /nfs/dbraw/zinc/52/22/45/554522245.db2.gz PNRPTQKFQBZDCR-UHFFFAOYSA-N 0 0 479.605 6.644 50 30 JKEARN Cc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000006245857 554522250 /nfs/dbraw/zinc/52/22/50/554522250.db2.gz OJRCWQKMTUYUSW-UHFFFAOYSA-N 0 0 484.024 7.288 50 30 JKEARN COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000006245853 554522277 /nfs/dbraw/zinc/52/22/77/554522277.db2.gz GHVKZNBNUZETRV-UHFFFAOYSA-N 0 0 493.588 6.113 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1 ZINC000006245746 554522281 /nfs/dbraw/zinc/52/22/81/554522281.db2.gz ZODKKLHPUQIKEO-UHFFFAOYSA-N 0 0 484.024 6.658 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)c3ccccc3)n2)cc1 ZINC000006246044 554522518 /nfs/dbraw/zinc/52/25/18/554522518.db2.gz NJOBGEVEVLRDQB-UHFFFAOYSA-N 0 0 454.982 7.224 50 30 JKEARN Cc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(F)cc3)cc(-c3ccc(C)cc3)c2C#N)cc1 ZINC000006246555 554522958 /nfs/dbraw/zinc/52/29/58/554522958.db2.gz NMBVFUNBEJCDTC-HXUWFJFHSA-N 0 0 481.596 7.163 50 30 JKEARN Cc1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1C ZINC000006280300 554524533 /nfs/dbraw/zinc/52/45/33/554524533.db2.gz HBJPWHWBMIPYTN-QNKGDIEWSA-N 0 0 461.008 8.832 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(COc2ccc(F)cc2)c(C)s1 ZINC000006300109 554528997 /nfs/dbraw/zinc/52/89/97/554528997.db2.gz NIYSYLOBMCJLER-XMMPIXPASA-N 0 0 469.578 5.552 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc1OCC ZINC000006355714 554532486 /nfs/dbraw/zinc/53/24/86/554532486.db2.gz KYTDMBKPTOJFEN-JOCHJYFZSA-N 0 0 467.543 5.307 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000006378666 554532595 /nfs/dbraw/zinc/53/25/95/554532595.db2.gz WNGXSYUNZBGJPM-QJOMJCCJSA-N 0 0 457.551 5.906 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(Oc3ccccc3)c2)C1=O ZINC000006378674 554532889 /nfs/dbraw/zinc/53/28/89/554532889.db2.gz RAMXPRHDWXGNRR-QJOMJCCJSA-N 0 0 473.550 6.031 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000006406305 554533559 /nfs/dbraw/zinc/53/35/59/554533559.db2.gz ZLZBKDGPYNICKA-NRFANRHFSA-N 0 0 464.315 5.246 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SC[C@@H]3COc4ccccc4O3)c2C#N)cc1 ZINC000006405869 554533676 /nfs/dbraw/zinc/53/36/76/554533676.db2.gz CJJPICIHEFSAJN-QFIPXVFZSA-N 0 0 466.562 6.228 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(C)o2)cc1OC ZINC000006407807 554534250 /nfs/dbraw/zinc/53/42/50/554534250.db2.gz ACBYBEAGYDHYOL-PPHZAIPVSA-N 0 0 479.573 5.166 50 30 JKEARN Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(-c2ccc(F)cc2)cc(-c2ccccc2)c1C#N ZINC000006443305 554537544 /nfs/dbraw/zinc/53/75/44/554537544.db2.gz LNNHWGPOYGAIMO-HXUWFJFHSA-N 0 0 481.596 7.163 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2C)cc1OC ZINC000006444582 554539011 /nfs/dbraw/zinc/53/90/11/554539011.db2.gz VSQCTXDQCRFSQZ-RBTNQOKQSA-N 0 0 489.612 5.573 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)c1 ZINC000006458952 554541915 /nfs/dbraw/zinc/54/19/15/554541915.db2.gz APGCNXPMWFMFLP-QFIPXVFZSA-N 0 0 494.341 5.249 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2c2ccccc2)c1 ZINC000006458946 554541938 /nfs/dbraw/zinc/54/19/38/554541938.db2.gz APGCNXPMWFMFLP-JOCHJYFZSA-N 0 0 494.341 5.249 50 30 JKEARN CCCCCCOc1ccc(OC(=O)c2ccc(C3CCC(CCC)CC3)cc2)c(C#N)c1C#N ZINC000006471950 554543419 /nfs/dbraw/zinc/54/34/19/554543419.db2.gz JTBGXHZYIWFLGV-UHFFFAOYSA-N 0 0 472.629 7.682 50 30 JKEARN CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000006472054 554543424 /nfs/dbraw/zinc/54/34/24/554543424.db2.gz ZXMONIZJCBJNBI-AOKXBXCXSA-N 0 0 471.598 5.765 50 30 JKEARN O=[N+]([O-])c1cccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c1 ZINC000006473836 554543692 /nfs/dbraw/zinc/54/36/92/554543692.db2.gz DDSFWWZEZGRNFR-WPWMEQJKSA-N 0 0 492.499 5.973 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)Nc1ccccc1N2 ZINC000006473936 554543840 /nfs/dbraw/zinc/54/38/40/554543840.db2.gz DBKGBOJNKQGJII-IQGLISFBSA-N 0 0 450.460 6.565 50 30 JKEARN Cc1c([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)c(=O)n(-c2ccccc2)n1C ZINC000006492084 554546330 /nfs/dbraw/zinc/54/63/30/554546330.db2.gz UZHAWABIFDOECI-SANMLTNESA-N 0 0 456.590 5.323 50 30 JKEARN CCOc1ccc2cc(CN=Nc3nc4ccccc4nc3-c3ccccc3)c(Cl)nc2c1 ZINC000006631278 554556669 /nfs/dbraw/zinc/55/66/69/554556669.db2.gz VYJLOYXIRLLGSE-LQKURTRISA-N 0 0 453.933 6.343 50 30 JKEARN CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000006878309 554559604 /nfs/dbraw/zinc/55/96/04/554559604.db2.gz ZHEIRDHVNZSQKN-UHFFFAOYSA-N 0 0 487.054 5.106 50 30 JKEARN CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000008214423 554564151 /nfs/dbraw/zinc/56/41/51/554564151.db2.gz ASWBNKHCZGQVJV-HSZRJFAPSA-O 0 0 496.646 5.212 50 30 endogenous,in-man JKEARN CCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)OCC)cc2)cc1 ZINC000008383554 554566557 /nfs/dbraw/zinc/56/65/57/554566557.db2.gz DJMLTASXHIZBGN-FCHUYYIVSA-N 0 0 498.616 6.133 50 30 JKEARN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000008383584 554566942 /nfs/dbraw/zinc/56/69/42/554566942.db2.gz VBBIUDJZTFSXFO-UHFFFAOYSA-N 0 0 467.606 5.123 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N/c1ccc2c(c1)c1ccccc1n2CC ZINC000008385918 554568890 /nfs/dbraw/zinc/56/88/90/554568890.db2.gz WJWMTVADDTYTCL-RYRBQSRMSA-N 0 0 496.636 5.638 50 30 JKEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccc(Cl)c(Cl)c1 ZINC000008386262 554569197 /nfs/dbraw/zinc/56/91/97/554569197.db2.gz VXRVAWSYYFQNHZ-CRQQJOEMSA-N 0 0 464.443 6.768 50 30 JKEARN CN(C)c1ccc(C(N=Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccc(N(C)C)cc2)cc1 ZINC000008385937 554569225 /nfs/dbraw/zinc/56/92/25/554569225.db2.gz UWACMMUNWRDYIV-UHFFFAOYSA-N 0 0 476.049 6.460 50 30 JKEARN Cc1ccc2oc(-c3ccc(Br)c(/N=C/c4cc5c(cc4Cl)OCO5)c3)nc2c1 ZINC000008386334 554569454 /nfs/dbraw/zinc/56/94/54/554569454.db2.gz FYPNQJOFJSSFKG-KIBLKLHPSA-N 0 0 469.722 6.698 50 30 JKEARN C=CCn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000008387366 554570235 /nfs/dbraw/zinc/57/02/35/554570235.db2.gz DDMDGEHWESDFMT-RWEWTDSWSA-N 0 0 471.413 5.740 50 30 JKEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cccn3-c3cccc(C(F)(F)F)c3)S2)cc1 ZINC000008395854 554570574 /nfs/dbraw/zinc/57/05/74/554570574.db2.gz KQXQNOOYMGJHQA-XSFVSMFZSA-N 0 0 457.477 5.786 50 30 JKEARN CCCCCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3ccccc3OC)C2=O)cc1 ZINC000008396259 554571046 /nfs/dbraw/zinc/57/10/46/554571046.db2.gz CQVDCPOBGKBTEJ-HSZRJFAPSA-N 0 0 483.634 5.317 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3cccc4ccccc43)nc(NCc3ccco3)n2)cc1 ZINC000008397302 554572417 /nfs/dbraw/zinc/57/24/17/554572417.db2.gz QFSXPPLUVUFRMH-LQKURTRISA-N 0 0 465.517 5.428 50 30 JKEARN C=CCOc1c(Br)c(Br)c(C=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000008397986 554572883 /nfs/dbraw/zinc/57/28/83/554572883.db2.gz XNEUFIBJEYHTIT-KEBDBYFISA-N 0 0 485.132 5.139 50 30 JKEARN CCCCCCOc1ccc(/N=C(CC)/C(CC)=N/c2ccc(OCCCCCC)cc2)cc1 ZINC000008398128 554573037 /nfs/dbraw/zinc/57/30/37/554573037.db2.gz UAPIXDVFJHGFDW-JWTBXLROSA-N 0 0 464.694 9.270 50 30 JKEARN CCCCCCCCOc1ccc(/N=C(C)/C(C)=N/c2ccc(OCCCCCCCC)cc2)cc1 ZINC000008398143 554573044 /nfs/dbraw/zinc/57/30/44/554573044.db2.gz OBGPUSGKIMSYEP-SWMYPXFDSA-N 0 0 492.748 10.050 50 30 JKEARN C/C(C/C(C)=N/c1cc(C(C)(C)C)ccc1C(C)(C)C)=N\c1cc(C(C)(C)C)ccc1C(C)(C)C ZINC000008398178 554573096 /nfs/dbraw/zinc/57/30/96/554573096.db2.gz FQXWOGBMXRPYQX-RSVUCGLWSA-N 0 0 474.777 10.152 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl ZINC000008398303 554573243 /nfs/dbraw/zinc/57/32/43/554573243.db2.gz CWMLYUXOJSLHLC-VKAVYKQESA-N 0 0 455.068 5.579 50 30 JKEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC ZINC000008398609 554573546 /nfs/dbraw/zinc/57/35/46/554573546.db2.gz FYBJGRJFIZROBP-UHFFFAOYSA-N 0 0 464.720 6.407 50 30 JKEARN c1ccc(N=C2N(c3ccccc3)C(=N/c3ccccc3)/C(=N/c3ccccc3)N2c2ccccc2)cc1 ZINC000008399357 554574550 /nfs/dbraw/zinc/57/45/50/554574550.db2.gz YXKSGKXJAVKRBD-CKPZXZHVSA-N 0 0 491.598 8.161 50 30 JKEARN CN(C)c1ccc(N2C(=S)N(c3ccccc3)C(=N/c3ccccc3)/C2=N/c2ccccc2)cc1 ZINC000008399343 554574566 /nfs/dbraw/zinc/57/45/66/554574566.db2.gz PKVISDSYXDSWLG-UCOKIVQFSA-N 0 0 475.621 6.825 50 30 JKEARN Cn1c2ccccc2s/c1=N/N=C1SC(=N/c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000008399281 554574579 /nfs/dbraw/zinc/57/45/79/554574579.db2.gz BTWYDZSZOUOUSJ-SZDXVMINSA-N 0 0 459.625 6.352 50 30 JKEARN COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1OC(=O)c1ccc(C)cc1 ZINC000008399519 554574764 /nfs/dbraw/zinc/57/47/64/554574764.db2.gz JJLOGBRKHFIZCY-HMAPJEAMSA-N 0 0 478.957 5.768 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1 ZINC000008400026 554575171 /nfs/dbraw/zinc/57/51/71/554575171.db2.gz LIHYSKAJVRXUJX-WTYVLRPYSA-N 0 0 495.579 5.099 50 30 JKEARN O=C(Nc1sc2c(c1CN=Nc1ncnc3sc4c(c31)CCC4)CCCC2)c1ccccc1 ZINC000008400317 554575524 /nfs/dbraw/zinc/57/55/24/554575524.db2.gz KGLAIGYJXJKRKD-XODNFHPESA-N 0 0 473.627 5.819 50 30 JKEARN N#Cc1c(SCc2c(F)cccc2Cl)nc(-c2cccs2)cc1-c1ccc(F)cc1 ZINC000008406088 554576680 /nfs/dbraw/zinc/57/66/80/554576680.db2.gz QKQBTEMDUZXMQA-UHFFFAOYSA-N 0 0 454.954 7.573 50 30 JKEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000008405741 554576707 /nfs/dbraw/zinc/57/67/07/554576707.db2.gz AYYMSPRRVUVOLN-NRFANRHFSA-N 0 0 495.963 5.229 50 30 JKEARN CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000008405512 554576748 /nfs/dbraw/zinc/57/67/48/554576748.db2.gz YBVJAZVNGQMVBN-OAQYLSRUSA-N 0 0 495.963 5.229 50 30 JKEARN CC1CCN(c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)cc2[N+](=O)[O-])CC1 ZINC000008407186 554576911 /nfs/dbraw/zinc/57/69/11/554576911.db2.gz RKDPORWKJYXGOS-SSEXGKCCSA-N 0 0 495.623 7.294 50 30 JKEARN CN(C)N1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc43)cc2)S/C1=N\c1ccccc1 ZINC000008408172 554577303 /nfs/dbraw/zinc/57/73/03/554577303.db2.gz AFOMEORYSANRDJ-AGPWXHRDSA-N 0 0 479.605 6.499 50 30 JKEARN Cc1cccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4cccc5ccccc54)cc3)S2)c1 ZINC000008408180 554577316 /nfs/dbraw/zinc/57/73/16/554577316.db2.gz VOBUBZGDUJUCLE-YZSQISJMSA-N 0 0 450.563 6.619 50 30 JKEARN CC(C)(C)[C@@H]1CCc2nc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)c(C#N)cc2C1 ZINC000008412882 554577827 /nfs/dbraw/zinc/57/78/27/554577827.db2.gz VSKLVEOQNXJYDN-HSZRJFAPSA-N 0 0 452.623 6.650 50 30 JKEARN COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000008413446 554578123 /nfs/dbraw/zinc/57/81/23/554578123.db2.gz DUHYQHRSBOQYJS-MUUNZHRXSA-N 0 0 495.579 5.276 50 30 JKEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1 ZINC000008413615 554578140 /nfs/dbraw/zinc/57/81/40/554578140.db2.gz OITGWMVIUFAXKC-MUUNZHRXSA-N 0 0 493.607 6.425 50 30 JKEARN COc1cc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000008415242 554578622 /nfs/dbraw/zinc/57/86/22/554578622.db2.gz QLRMLMWSUMKFSK-PIIWDFAUSA-N 0 0 498.554 5.540 50 30 JKEARN N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccc(Cl)cc31)CCCC2 ZINC000008415717 554578761 /nfs/dbraw/zinc/57/87/61/554578761.db2.gz GKARRFORFGPGDW-UHFFFAOYSA-N 0 0 464.015 6.407 50 30 JKEARN N#Cc1cc2c(nc1SCC(=O)N1c3ccccc3Sc3ccc(C(F)(F)F)cc31)CCC2 ZINC000008415501 554578774 /nfs/dbraw/zinc/57/87/74/554578774.db2.gz MJSKIZBJIFCGSP-UHFFFAOYSA-N 0 0 483.540 6.382 50 30 JKEARN COc1ccc(OCC(=O)Nc2ccc(/C=C/C(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000008417721 554579194 /nfs/dbraw/zinc/57/91/94/554579194.db2.gz XBJKXTVIHZSCDO-SYZQJQIISA-N 0 0 466.331 5.371 50 30 JKEARN CC[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N[C@H](C)c1ccccc1 ZINC000008416665 554579224 /nfs/dbraw/zinc/57/92/24/554579224.db2.gz GXROUVJVOPFJKS-AUUYWEPGSA-N 0 0 475.561 6.449 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4sc5c(c4C#N)CC[C@@H](C)C5)c(N)c3cc2C1 ZINC000008416882 554579230 /nfs/dbraw/zinc/57/92/30/554579230.db2.gz XTONUAIYVAXHNC-GDBMZVCRSA-N 0 0 492.714 6.730 50 30 JKEARN CC[C@H](Sc1nc2c(cc1C#N)C[C@@H](c1ccccc1)CC2)C(=O)N[C@@H](C)c1ccccc1 ZINC000008416631 554579257 /nfs/dbraw/zinc/57/92/57/554579257.db2.gz BFLDGAJMHYNYMQ-NHZRIVAWSA-N 0 0 455.627 5.974 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc1 ZINC000008424940 554579989 /nfs/dbraw/zinc/57/99/89/554579989.db2.gz SBJGCKKTRLOVKU-AFMDSPMNSA-N 0 0 479.020 5.721 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000008424922 554580008 /nfs/dbraw/zinc/58/00/08/554580008.db2.gz PJOGJEMEZVEDPT-FIPFOOKPSA-N 0 0 455.598 6.233 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 ZINC000008425683 554580400 /nfs/dbraw/zinc/58/04/00/554580400.db2.gz NPDKCCZQXSPBJK-UHFFFAOYSA-N 0 0 470.683 5.679 50 30 JKEARN CCCCCCCCCCCCn1c(SCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425692 554580413 /nfs/dbraw/zinc/58/04/13/554580413.db2.gz VEEWTOJPEBESCW-UHFFFAOYSA-N 0 0 450.693 6.017 50 30 JKEARN O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2 ZINC000008425968 554580862 /nfs/dbraw/zinc/58/08/62/554580862.db2.gz HTYLLRXUMGOQFV-BILAHCLKSA-N 0 0 480.822 8.369 50 30 JKEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000008426299 554581339 /nfs/dbraw/zinc/58/13/39/554581339.db2.gz PXZVNRGCJCIWNG-JOCHJYFZSA-N 0 0 452.337 5.814 50 30 JKEARN CC(C)(C)[C@H]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 ZINC000008426320 554581356 /nfs/dbraw/zinc/58/13/56/554581356.db2.gz OQKCDFWHWJHSTC-KIBDXNNUSA-N 0 0 482.624 6.928 50 30 JKEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000008426767 554582051 /nfs/dbraw/zinc/58/20/51/554582051.db2.gz ZXVATUGGXIRBMC-PVSHYRDXSA-N 0 0 485.915 5.348 50 30 JKEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccc(C)c(C)c1 ZINC000008426782 554582054 /nfs/dbraw/zinc/58/20/54/554582054.db2.gz WTIZFNJKPRTICQ-HOPLIYESSA-N 0 0 481.952 5.452 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000008427007 554582267 /nfs/dbraw/zinc/58/22/67/554582267.db2.gz QTLDGIPKMAFINZ-UHFFFAOYSA-N 0 0 465.550 6.255 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008427309 554582479 /nfs/dbraw/zinc/58/24/79/554582479.db2.gz JAZWEPXZIKFPLD-SDHSZQHLSA-N 0 0 470.359 6.278 50 30 JKEARN CCCCCCCCCCCCCCC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccc(Cl)cc2)N1 ZINC000008427151 554582486 /nfs/dbraw/zinc/58/24/86/554582486.db2.gz KTCZZULIUIWVIC-DEOSSOPVSA-N 0 0 489.022 7.884 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1Br ZINC000008427330 554582530 /nfs/dbraw/zinc/58/25/30/554582530.db2.gz PIIQUNLUHQQGEO-SDHSZQHLSA-N 0 0 480.365 5.733 50 30 JKEARN CC(=O)Oc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000008427342 554582704 /nfs/dbraw/zinc/58/27/04/554582704.db2.gz CAVKKIXMARFHNL-PFBJBMPXSA-N 0 0 493.950 5.550 50 30 JKEARN CCN(CC)c1nc(N=NCc2c3ccccc3cc3ccccc32)nc(Nc2ccccc2)n1 ZINC000008427410 554582736 /nfs/dbraw/zinc/58/27/36/554582736.db2.gz OAFXIZACEGDFIJ-VUTHCHCSSA-N 0 0 461.573 6.214 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC ZINC000008430257 554583181 /nfs/dbraw/zinc/58/31/81/554583181.db2.gz QWSRVXWVOFAYEI-RCRUUEGKSA-N 0 0 468.597 6.772 50 30 JKEARN CCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC ZINC000008430253 554583200 /nfs/dbraw/zinc/58/32/00/554583200.db2.gz QWSRVXWVOFAYEI-CHJDUVSTSA-N 0 0 468.597 6.772 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Cl)c1O ZINC000008430582 554583635 /nfs/dbraw/zinc/58/36/35/554583635.db2.gz NOTYDSSHAUZOLV-SHACYNPGSA-N 0 0 466.990 6.485 50 30 JKEARN CCCCCCCCN1C(=O)C(=CNc2ccc(C)c([N+](=O)[O-])c2)C(=O)N(CCCC)C1=O ZINC000008431343 554584369 /nfs/dbraw/zinc/58/43/69/554584369.db2.gz IJFGMKNDCVOHQV-LVZFUZTISA-N 0 0 458.559 5.150 50 30 JKEARN CCCCCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CC)cc1 ZINC000008431756 554584783 /nfs/dbraw/zinc/58/47/83/554584783.db2.gz KGBBKVCENYEZJP-MUUNZHRXSA-N 0 0 460.618 6.809 50 30 JKEARN Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)c3ccccc3n2)c(C)c1 ZINC000008432276 554585682 /nfs/dbraw/zinc/58/56/82/554585682.db2.gz XPPKQQRGXHUHFQ-UHFFFAOYSA-N 0 0 451.595 6.973 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000008432769 554586519 /nfs/dbraw/zinc/58/65/19/554586519.db2.gz RKUMZQYTFMCHTE-UHFFFAOYSA-N 0 0 455.970 6.671 50 30 JKEARN COc1ccc(Nc2nc(N=NCc3ccc(C(C)C)cc3)nc(NCc3ccco3)n2)cc1 ZINC000008435171 554587207 /nfs/dbraw/zinc/58/72/07/554587207.db2.gz GTRMIXVRRNEDFB-JFLMPSFJSA-N 0 0 457.538 5.398 50 30 JKEARN CCN1C(=O)/C(=C\C=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N/c1ccccc1C ZINC000008435460 554587656 /nfs/dbraw/zinc/58/76/56/554587656.db2.gz UXXLDZRNYWEXEU-IJMZKYFMSA-N 0 0 456.036 6.589 50 30 JKEARN COc1cc(C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3o2)cc(OC)c1OC ZINC000008437028 554588003 /nfs/dbraw/zinc/58/80/03/554588003.db2.gz RPZFEUKKHLCYNI-QNGOZBTKSA-N 0 0 471.553 6.575 50 30 JKEARN CCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000008437617 554588391 /nfs/dbraw/zinc/58/83/91/554588391.db2.gz VLBPIWYTPAXCFJ-XMMPIXPASA-O 0 0 482.663 5.685 50 30 in-vitro JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]3c2cccc(OC)c2)cc1 ZINC000008437726 554588640 /nfs/dbraw/zinc/58/86/40/554588640.db2.gz QFRKPZPSVYTXOR-PIKZIKFNSA-N 0 0 495.579 5.099 50 30 JKEARN CSc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(N)N(c3ccccc3C)C3=C2C(=O)CCC3)cc1 ZINC000008437698 554588654 /nfs/dbraw/zinc/58/86/54/554588654.db2.gz BTYNKSHNIIAMRO-MHZLTWQESA-N 0 0 494.660 6.689 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C)n(-c3ccc(CC)cc3)c2C)C1=O ZINC000008438439 554589520 /nfs/dbraw/zinc/58/95/20/554589520.db2.gz WVKFNAQFLQIACN-UQQQWYQISA-N 0 0 486.637 6.509 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2cccc(F)c2)C1=O ZINC000008438453 554589577 /nfs/dbraw/zinc/58/95/77/554589577.db2.gz FWONCGPYXGKSJH-JLPGSUDCSA-N 0 0 489.568 6.257 50 30 JKEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008438563 554589734 /nfs/dbraw/zinc/58/97/34/554589734.db2.gz FRLIBBSAZDPDDL-UNMCSNQZSA-N 0 0 498.417 5.504 50 30 JKEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3OCC)C(=O)N2C)cc1 ZINC000008438928 554590088 /nfs/dbraw/zinc/59/00/88/554590088.db2.gz CLYJJYZJTVPPGT-ZOVWXIRQSA-N 0 0 489.391 5.258 50 30 JKEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3cc(Cl)ccc3C)C(=O)c3ccccc32)cc1 ZINC000008439170 554590478 /nfs/dbraw/zinc/59/04/78/554590478.db2.gz CKVCXQMKBCKXPQ-WEMUOSSPSA-N 0 0 480.973 5.417 50 30 JKEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2C1=O ZINC000008439145 554590489 /nfs/dbraw/zinc/59/04/89/554590489.db2.gz KIJJTGAEGOWSGW-RMLRFSFXSA-N 0 0 468.534 5.219 50 30 JKEARN COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)ccc1O ZINC000008439242 554590670 /nfs/dbraw/zinc/59/06/70/554590670.db2.gz AQJAWEXVAYIXEC-OGLMXYFKSA-N 0 0 485.544 5.611 50 30 JKEARN Cc1sc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c(C#N)c1C ZINC000008439984 554590987 /nfs/dbraw/zinc/59/09/87/554590987.db2.gz IVPTVKJHRPJHJQ-UHFFFAOYSA-N 0 0 480.618 6.568 50 30 JKEARN CCCCCCCCCCCCCCCCCCn1c2ccccc2nc1Cc1ccccc1 ZINC000008440025 554591030 /nfs/dbraw/zinc/59/10/30/554591030.db2.gz KTJOAUOJMFOSHR-UHFFFAOYSA-N 0 0 460.750 9.889 50 30 JKEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccccc3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000008440068 554591075 /nfs/dbraw/zinc/59/10/75/554591075.db2.gz DOBYDZAPWUHOSS-MUUNZHRXSA-N 0 0 475.544 6.566 50 30 JKEARN Cc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008440351 554591230 /nfs/dbraw/zinc/59/12/30/554591230.db2.gz MKQPMSSHPAPOFL-OAQYLSRUSA-N 0 0 492.044 6.225 50 30 JKEARN CCOc1cc(Br)cc(/C=C2\S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c1O ZINC000008442874 554592484 /nfs/dbraw/zinc/59/24/84/554592484.db2.gz OOBCRINKPQZPCR-SXVBQMOPSA-N 0 0 495.398 6.362 50 30 JKEARN CCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 ZINC000008443874 554593325 /nfs/dbraw/zinc/59/33/25/554593325.db2.gz HOSPRZOMCDEEJF-HSZRJFAPSA-N 0 0 472.507 6.181 50 30 JKEARN CCCCOc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ccccc3N2C(=O)CC)cc1 ZINC000008444102 554593397 /nfs/dbraw/zinc/59/33/97/554593397.db2.gz CPOREFAOAACNOT-QNLPTKCRSA-N 0 0 494.635 7.176 50 30 JKEARN CCCCOc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000008444115 554593410 /nfs/dbraw/zinc/59/34/10/554593410.db2.gz QLPURPXQAOVQLM-QXNWPYRLSA-N 0 0 480.608 6.786 50 30 JKEARN CCCOc1ccccc1[C@@H]1C2C(=O)C[C@@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(C)=O ZINC000008444089 554593423 /nfs/dbraw/zinc/59/34/23/554593423.db2.gz RICWMZPGFQLAOW-WKRVVKTRSA-N 0 0 496.607 6.405 50 30 JKEARN CCCOc1ccccc1[C@H]1C2C(=O)C[C@@H](c3ccc(OC)cc3)CC2=Nc2ccccc2N1C(C)=O ZINC000008444090 554593438 /nfs/dbraw/zinc/59/34/38/554593438.db2.gz RICWMZPGFQLAOW-UGDMGKLASA-N 0 0 496.607 6.405 50 30 JKEARN CC1=CC[C@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2C[C@@H]2CC=C(C)C2(C)C)C1(C)C ZINC000008444124 554593460 /nfs/dbraw/zinc/59/34/60/554593460.db2.gz KPUWTCIJZQUNEE-HDJNSIALSA-N 0 0 464.610 6.539 50 30 JKEARN CCCCOc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000008444116 554593471 /nfs/dbraw/zinc/59/34/71/554593471.db2.gz QLPURPXQAOVQLM-DLLPINGYSA-N 0 0 480.608 6.786 50 30 JKEARN CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1C(=O)C(F)(F)F ZINC000008444203 554593643 /nfs/dbraw/zinc/59/36/43/554593643.db2.gz WOGSGMWFWCHKJH-GYCJOSAFSA-N 0 0 486.534 6.569 50 30 JKEARN Cc1ccc2occ([C@@H]3Nc4ccccc4NC4=C3C(=O)C[C@@H](c3ccccc3Cl)C4)c(=O)c2c1 ZINC000008444225 554593650 /nfs/dbraw/zinc/59/36/50/554593650.db2.gz GTIJUYRURIFXCS-HPGBDJQBSA-N 0 0 482.967 6.734 50 30 biogenic,in-vitro JKEARN N#Cc1c(NC(=O)CCC(=O)Nc2sc3c(c2C#N)CCCCCC3)sc2c1CCCCCC2 ZINC000008444260 554593876 /nfs/dbraw/zinc/59/38/76/554593876.db2.gz RJVYDZBXOSMWNM-UHFFFAOYSA-N 0 0 494.686 6.228 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1O[C@H](C)CC ZINC000008444397 554593966 /nfs/dbraw/zinc/59/39/66/554593966.db2.gz MDYYBDCIRXDYDJ-IIMAJNMQSA-N 0 0 488.672 7.587 50 30 JKEARN CCOc1c(Cl)cc(/C=C2\CCC/C(=C/c3cc(Cl)c(OCC)c(OC)c3)C2=O)cc1OC ZINC000008444380 554593991 /nfs/dbraw/zinc/59/39/91/554593991.db2.gz LJVWFNXNSFAPJK-OMYAATJGSA-N 0 0 491.411 7.028 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000008444423 554593992 /nfs/dbraw/zinc/59/39/92/554593992.db2.gz MLLHNAXTYKLNBH-DLLPINGYSA-N 0 0 464.609 7.168 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008444467 554594001 /nfs/dbraw/zinc/59/40/01/554594001.db2.gz PIFXHPRARWRRND-ACSYHNTCSA-N 0 0 499.567 6.669 50 30 JKEARN Cc1ccccc1-n1nnnc1C1(/N=C/c2ccc(Cl)cc2Cl)CCC(C(C)(C)C)CC1 ZINC000008445530 554594833 /nfs/dbraw/zinc/59/48/33/554594833.db2.gz GVJSCQPRNHZKKR-LQKURTRISA-N 0 0 470.448 6.828 50 30 JKEARN S=C1N=C(Nc2ccc(Cl)cc2)C2(CCCCC2)N1c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000008445547 554594837 /nfs/dbraw/zinc/59/48/37/554594837.db2.gz LDNPTGUZIMRZLF-UHFFFAOYSA-N 0 0 496.463 7.913 50 30 JKEARN C=CCn1c(SCC(=O)c2c[nH]c3ccccc32)nnc1-c1cccc(Br)c1 ZINC000008445592 554595038 /nfs/dbraw/zinc/59/50/38/554595038.db2.gz CBBFAYJCNZHZAT-UHFFFAOYSA-N 0 0 453.365 5.350 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccc(Cl)cc3)c2C#N)cc1 ZINC000008445820 554595226 /nfs/dbraw/zinc/59/52/26/554595226.db2.gz MBYWRTIBAFYIDD-UHFFFAOYSA-N 0 0 456.998 7.550 50 30 JKEARN CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N ZINC000008445798 554595237 /nfs/dbraw/zinc/59/52/37/554595237.db2.gz ABPGGGDTPVOLBU-UHFFFAOYSA-N 0 0 493.632 6.898 50 30 JKEARN COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2ccc(Cl)cc2)c1C#N ZINC000008445826 554595241 /nfs/dbraw/zinc/59/52/41/554595241.db2.gz VVAYERZZSOVSML-UHFFFAOYSA-N 0 0 456.998 7.550 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Oc3cccc(OC)c3)c2C#N)cc1 ZINC000008445800 554595267 /nfs/dbraw/zinc/59/52/67/554595267.db2.gz FZXLOMNHIFOZDW-UHFFFAOYSA-N 0 0 482.561 6.002 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccc(Cl)cc3)c2C#N)cc1OC ZINC000008445822 554595277 /nfs/dbraw/zinc/59/52/77/554595277.db2.gz WMGCMQQMIXRBAM-UHFFFAOYSA-N 0 0 487.024 7.559 50 30 JKEARN CCc1cccc(CC)c1NC(=O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000008445998 554595440 /nfs/dbraw/zinc/59/54/40/554595440.db2.gz IOHJMVYTHXGEOP-UHFFFAOYSA-N 0 0 491.660 7.451 50 30 JKEARN CC(C)(C)c1ccc(CSCCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000008448447 554595593 /nfs/dbraw/zinc/59/55/93/554595593.db2.gz SEPJUDLZZFRUFS-UHFFFAOYSA-N 0 0 494.729 8.610 50 30 JKEARN CCOC(=O)c1sc2nc(N=NCc3ccc(Cl)cc3)nc(-c3ccccc3)c2c1N ZINC000008448323 554595619 /nfs/dbraw/zinc/59/56/19/554595619.db2.gz PGACMKVQYHZURZ-BRJLIKDPSA-N 0 0 451.939 5.217 50 30 JKEARN N#Cc1c(OCc2ccccc2Cl)nc2c(c1-c1ccccc1Cl)CCc1ccccc1-2 ZINC000008450696 554596636 /nfs/dbraw/zinc/59/66/36/554596636.db2.gz MYJSNGFLRKACFL-UHFFFAOYSA-N 0 0 457.360 7.272 50 30 JKEARN Cc1cc(-c2cccs2)c(C#N)c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)n1 ZINC000008451002 554596865 /nfs/dbraw/zinc/59/68/65/554596865.db2.gz HVHQTWGHDVADCX-DUXBZUBYSA-N 0 0 451.661 5.803 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1OC ZINC000008451007 554596886 /nfs/dbraw/zinc/59/68/86/554596886.db2.gz ZPPUZZASJNKDNQ-UHFFFAOYSA-N 0 0 473.476 5.387 50 30 JKEARN Cc1cc(Br)ccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2 ZINC000008451258 554597261 /nfs/dbraw/zinc/59/72/61/554597261.db2.gz JQZDWXNNVMAJRB-UHFFFAOYSA-N 0 0 484.341 5.653 50 30 JKEARN Fc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)cc1Oc1ccccc1 ZINC000008451408 554597457 /nfs/dbraw/zinc/59/74/57/554597457.db2.gz GCJFRUBZMHTMCI-UHFFFAOYSA-N 0 0 468.351 6.950 50 30 JKEARN Cc1c(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc2n1Cc1ccccc1C ZINC000008451359 554597487 /nfs/dbraw/zinc/59/74/87/554597487.db2.gz SWUPSMOPTCNMJO-NDZAJKAJSA-N 0 0 494.647 5.138 50 30 JKEARN CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3cccnc3)C1=O)OCO2 ZINC000008451745 554597785 /nfs/dbraw/zinc/59/77/85/554597785.db2.gz PIPPHHATDQLSAT-LBUMEWJASA-N 0 0 459.527 5.013 50 30 JKEARN O=C1CC(c2ccccc2)CC(=O)C1=C1SC2=C(S1)SCc1ccccc1CS2 ZINC000008453552 554599292 /nfs/dbraw/zinc/59/92/92/554599292.db2.gz ULGMAAYBLZPINM-UHFFFAOYSA-N 0 0 454.663 6.701 50 30 JKEARN COc1cccc2cc(C(=O)Nc3cccc(C)c3)/c(=N/c3sc4c(c3C#N)CCCC4)oc21 ZINC000008455745 554599860 /nfs/dbraw/zinc/59/98/60/554599860.db2.gz UCJNQWHTWINOMF-BXVZCJGGSA-N 0 0 469.566 6.047 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000008456265 554600473 /nfs/dbraw/zinc/60/04/73/554600473.db2.gz LGVODIGXNFEPOA-SSEXGKCCSA-N 0 0 493.651 6.990 50 30 JKEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 ZINC000008587007 554601496 /nfs/dbraw/zinc/60/14/96/554601496.db2.gz GEFKKQQTZBEANY-HSZRJFAPSA-N 0 0 469.560 5.499 50 30 JKEARN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)c(C)c4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000008739339 554640882 /nfs/dbraw/zinc/64/08/82/554640882.db2.gz CLIUGXDSGOVAFV-QFIPXVFZSA-N 0 0 490.537 5.306 50 30 JKEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000008739188 554640891 /nfs/dbraw/zinc/64/08/91/554640891.db2.gz GBWUZWPTYJHACR-VWLOTQADSA-N 0 0 473.525 5.021 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2cccs2)c1 ZINC000008740637 554642937 /nfs/dbraw/zinc/64/29/37/554642937.db2.gz ARPJIACEAYIHQN-FQEVSTJZSA-N 0 0 462.552 5.458 50 30 JKEARN Cc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000008741897 554644578 /nfs/dbraw/zinc/64/45/78/554644578.db2.gz JOWLWJGOBCBCAR-JOWZZTKRSA-N 0 0 460.515 5.068 50 30 JKEARN O=C1CCCC2=Nc3nc(-c4ccccc4Cl)nn3[C@H](c3cccc(OCc4ccccc4)c3)C12 ZINC000008741852 554644592 /nfs/dbraw/zinc/64/45/92/554644592.db2.gz WKFRNKRAZYBGNX-AREMUKBSSA-N 0 0 482.971 6.200 50 30 JKEARN O=C1CCCC2=Nc3nc(-c4ccccc4Cl)nn3[C@@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000008741851 554644635 /nfs/dbraw/zinc/64/46/35/554644635.db2.gz ZYUZAAOKMVMLSN-SANMLTNESA-N 0 0 482.971 6.200 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@@H]3c3cccs3)sc2c1 ZINC000008742697 554645354 /nfs/dbraw/zinc/64/53/54/554645354.db2.gz MHDIDOMGHSRVSZ-NRFANRHFSA-N 0 0 476.579 5.712 50 30 JKEARN O=[N+]([O-])c1ccc(N=NCc2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)nc1 ZINC000008743092 554646056 /nfs/dbraw/zinc/64/60/56/554646056.db2.gz PNGBIGFDWPAJHE-NDZAJKAJSA-N 0 0 459.509 6.561 50 30 JKEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000008744234 554647459 /nfs/dbraw/zinc/64/74/59/554647459.db2.gz RMULGMYOLVKAIX-SANMLTNESA-N 0 0 480.495 5.792 50 30 JKEARN NC(=S)NNC(=Cc1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)c(Cl)c1 ZINC000008748842 554651405 /nfs/dbraw/zinc/65/14/05/554651405.db2.gz JUBHVAPVRZKHRH-DEDYPNTBSA-N 0 0 466.397 5.851 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000008753317 554655076 /nfs/dbraw/zinc/65/50/76/554655076.db2.gz VXIAOUMLMFQQOR-MMTVBGGISA-N 0 0 456.973 6.651 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nnc1-c1ccccc1 ZINC000008753288 554655099 /nfs/dbraw/zinc/65/50/99/554655099.db2.gz ZHMKWCOUNKUPQR-QHCPKHFHSA-N 0 0 456.571 5.612 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1 ZINC000008753414 554655172 /nfs/dbraw/zinc/65/51/72/554655172.db2.gz PHUWDPQDGBLXBV-DWXRJYCRSA-N 0 0 464.487 6.694 50 30 JKEARN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1c2ccccc2ccc1[C@@H]3c1ccccc1)c1ccccc1 ZINC000008756720 554658732 /nfs/dbraw/zinc/65/87/32/554658732.db2.gz WHYTUKZKMRETMJ-INYLQLTLSA-N 0 0 497.558 6.504 50 30 JKEARN COc1ccc(Cn2cc(/C=N/OCc3ccc(C)cc3)c(O)c(Cc3ccc(F)cc3)c2=O)cc1 ZINC000008762060 554661629 /nfs/dbraw/zinc/66/16/29/554661629.db2.gz FTCVPEPFYJCFRR-WCMJOSRZSA-N 0 0 486.543 5.200 50 30 JKEARN Cc1c(-c2nc3c(C#N)c(-c4ccc(Cl)cc4)ccn3n2)onc1-c1c(F)cccc1Cl ZINC000008762083 554661697 /nfs/dbraw/zinc/66/16/97/554661697.db2.gz AGNUYJYXNIKNST-UHFFFAOYSA-N 0 0 464.287 6.344 50 30 JKEARN N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccc(C(F)(F)F)c2)nc1Sc1ccc(F)cc1 ZINC000008763270 554663281 /nfs/dbraw/zinc/66/32/81/554663281.db2.gz VKAVXBKIKBTYCY-UHFFFAOYSA-N 0 0 484.905 8.250 50 30 JKEARN Cc1ccc(/C=C/c2cc(/C=C\c3ccc(C)cc3)c(C#N)c(SCc3ccc(F)cc3)n2)cc1 ZINC000008763272 554663298 /nfs/dbraw/zinc/66/32/98/554663298.db2.gz ZBIVWFVUKWAAER-VMGXVOIUSA-N 0 0 476.620 8.342 50 30 JKEARN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)N(CCC#N)c2ccccc2)C1=O ZINC000008763483 554663759 /nfs/dbraw/zinc/66/37/59/554663759.db2.gz JOZNSVXPNJXMSU-JMVKBBCFSA-N 0 0 475.639 5.561 50 30 JKEARN N#Cc1c(SCc2ccc([N+](=O)[O-])cc2)nc2c(c1-c1cccs1)CC/C2=C\c1cccs1 ZINC000008766645 554667001 /nfs/dbraw/zinc/66/70/01/554667001.db2.gz FYLLXWGEAQNQTE-GHRIWEEISA-N 0 0 487.631 7.431 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000008766704 554667094 /nfs/dbraw/zinc/66/70/94/554667094.db2.gz VUOMEUGLWKEUEC-JOCHJYFZSA-N 0 0 480.406 5.395 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(OC)cc3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000008766743 554667326 /nfs/dbraw/zinc/66/73/26/554667326.db2.gz OBKLFTRSMQPSCU-WRONEBCDSA-N 0 0 486.999 6.659 50 30 JKEARN COc1ccc(CN=Nc2nc(Cc3csc(N=NCc4ccc(OC)cc4)n3)cs2)cc1 ZINC000008770109 554670520 /nfs/dbraw/zinc/67/05/20/554670520.db2.gz SUIIDCVGWSDTAK-DWGHPKEWSA-N 0 0 478.603 5.100 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccc(O)c2)cc1 ZINC000008775592 554673955 /nfs/dbraw/zinc/67/39/55/554673955.db2.gz BYBZLOZHSPPSIE-SANMLTNESA-N 0 0 482.536 5.093 50 30 JKEARN O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000008782018 554679116 /nfs/dbraw/zinc/67/91/16/554679116.db2.gz FGRWTNWJMIPCPC-BJDMYTOTSA-N 0 0 472.741 6.606 50 30 JKEARN O=C(NC=NOCc1ccc(Cl)cc1Cl)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 ZINC000008781915 554679154 /nfs/dbraw/zinc/67/91/54/554679154.db2.gz KYADENCPQLSVEX-KSFYIVLOSA-N 0 0 472.328 5.313 50 30 JKEARN Clc1ccc(-c2nc3sc4c(n3c2/C=N/OCc2ccc(Cl)cc2Cl)CCCC4)cc1 ZINC000008782145 554679419 /nfs/dbraw/zinc/67/94/19/554679419.db2.gz ZZTUFEPQUKSMLY-KKMKTNMSSA-N 0 0 490.843 7.453 50 30 JKEARN COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)c3ccc(Cl)cc3)ccc2C1=O ZINC000008789993 554683087 /nfs/dbraw/zinc/68/30/87/554683087.db2.gz WQWBQGCJWLNNHF-GATIEOLUSA-N 0 0 480.900 5.244 50 30 biogenic JKEARN C=C(C)COc1ccc2c(c3ccnc4c3n2c(=O)c2c4ccc(OC)c2OC)c1CC(=C)C ZINC000008792514 554686278 /nfs/dbraw/zinc/68/62/78/554686278.db2.gz ZPEILSCEFRUAHY-UHFFFAOYSA-N 0 0 454.526 5.683 50 30 biogenic JKEARN N#Cc1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000008809551 554688481 /nfs/dbraw/zinc/68/84/81/554688481.db2.gz FOGLHQQWIGYYFJ-UHFFFAOYSA-N 0 0 464.450 5.340 50 30 JKEARN CCOC(=O)[C@@H](C)Sc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N ZINC000008809552 554688484 /nfs/dbraw/zinc/68/84/84/554688484.db2.gz GJXNMAHNAXUGAQ-OAHLLOKOSA-N 0 0 467.388 6.093 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000008809544 554688503 /nfs/dbraw/zinc/68/85/03/554688503.db2.gz CMSGOEQIHWXLRZ-CYXNTTPDSA-N 0 0 494.392 6.042 50 30 JKEARN CC(C)(C)C(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N ZINC000008809554 554688516 /nfs/dbraw/zinc/68/85/16/554688516.db2.gz PNHZEWGVVCJONU-UHFFFAOYSA-N 0 0 465.416 6.757 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCCC(=O)c1ccc(F)cc1 ZINC000008809584 554688685 /nfs/dbraw/zinc/68/86/85/554688685.db2.gz PRHDKNRJVWRYPT-UHFFFAOYSA-N 0 0 452.554 7.182 50 30 JKEARN N#Cc1c(SCc2c(F)cccc2Cl)nc(-c2cccs2)cc1-c1ccc(Cl)cc1 ZINC000008809586 554688691 /nfs/dbraw/zinc/68/86/91/554688691.db2.gz JICKCQNMGZVUAS-UHFFFAOYSA-N 0 0 471.409 8.087 50 30 JKEARN N#Cc1c(SCC(=O)c2ccc(Br)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000008809571 554688713 /nfs/dbraw/zinc/68/87/13/554688713.db2.gz DFHZGKPODJHJOD-UHFFFAOYSA-N 0 0 483.334 6.438 50 30 JKEARN N#Cc1c(SCCCC(=O)c2ccc(F)cc2)nc(-c2cccs2)cc1-c1ccc(F)cc1 ZINC000008809583 554688723 /nfs/dbraw/zinc/68/87/23/554688723.db2.gz NMCOHIHXDFYPFD-UHFFFAOYSA-N 0 0 476.573 7.382 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)Nc3ccccn3)n2)cc1 ZINC000008814613 554696716 /nfs/dbraw/zinc/69/67/16/554696716.db2.gz HOBRBONCZYXGAQ-UHFFFAOYSA-N 0 0 482.565 5.430 50 30 JKEARN CCN(CC)Cc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000008817159 554699579 /nfs/dbraw/zinc/69/95/79/554699579.db2.gz HMFTTWAOFBXAIS-UHFFFAOYSA-N 0 0 465.634 5.937 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008818177 554701727 /nfs/dbraw/zinc/70/17/27/554701727.db2.gz PUFFZWAPUPJHNH-QFIPXVFZSA-N 0 0 456.523 5.396 50 30 JKEARN COc1ccc(-n2c(SCC(=O)Nc3c(C#N)oc4ccccc43)nnc2-c2ccccc2)cc1 ZINC000008826213 554715679 /nfs/dbraw/zinc/71/56/79/554715679.db2.gz JLGDVDRGSHYACZ-UHFFFAOYSA-N 0 0 481.537 5.292 50 30 JKEARN COc1cccc(/C=N\c2nc(-c3ccc(Cl)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)c1O ZINC000008826577 554716340 /nfs/dbraw/zinc/71/63/40/554716340.db2.gz IENKVNMWYVJAGW-MXAYSNPKSA-N 0 0 465.918 6.504 50 30 JKEARN COc1ccccc1C(=O)Oc1ccc(/C=N/c2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1 ZINC000008826597 554716485 /nfs/dbraw/zinc/71/64/85/554716485.db2.gz YEURWFNBPGTWQM-CICGMSFVSA-N 0 0 461.517 6.561 50 30 JKEARN O=C1/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S/C(=N/c2ccccc2)N1c1ccccc1 ZINC000008833803 554731210 /nfs/dbraw/zinc/73/12/10/554731210.db2.gz STHQIMCZKDTVNE-NCBOYLFCSA-N 0 0 456.954 7.409 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)o1 ZINC000008836173 554735927 /nfs/dbraw/zinc/73/59/27/554735927.db2.gz RIOWELFMPGHPPT-QFIPXVFZSA-N 0 0 458.539 5.906 50 30 JKEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000008836500 554736347 /nfs/dbraw/zinc/73/63/47/554736347.db2.gz HIOSYSIOXSGMQH-UHFFFAOYSA-N 0 0 464.573 5.552 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccccc2)cc1 ZINC000008836590 554736670 /nfs/dbraw/zinc/73/66/70/554736670.db2.gz TXCOHVSLNPLFOX-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccccc2F)cc1 ZINC000008836668 554736822 /nfs/dbraw/zinc/73/68/22/554736822.db2.gz MWMXXCHTVPBKQG-HSZRJFAPSA-N 0 0 488.540 5.844 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1cc2c(cc1Cl)OCO2 ZINC000008836700 554736869 /nfs/dbraw/zinc/73/68/69/554736869.db2.gz CJBSPWAFNLZKAK-UHFFFAOYSA-N 0 0 456.954 6.962 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000008837087 554737505 /nfs/dbraw/zinc/73/75/05/554737505.db2.gz PEHLDOBYSJZBGH-OAQYLSRUSA-N 0 0 460.486 5.227 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc(F)cc1 ZINC000008837327 554738126 /nfs/dbraw/zinc/73/81/26/554738126.db2.gz IWPSVCSRWCCYPW-AREMUKBSSA-N 0 0 471.601 6.839 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 ZINC000008837635 554738674 /nfs/dbraw/zinc/73/86/74/554738674.db2.gz VKGJHQPADBSWDO-QHCPKHFHSA-N 0 0 470.550 5.705 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008838181 554739620 /nfs/dbraw/zinc/73/96/20/554739620.db2.gz IADOPKNRMHBKQE-QHCPKHFHSA-N 0 0 488.540 5.844 50 30 JKEARN Cc1ccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\C2CCCCC2)cc1 ZINC000008843076 554740263 /nfs/dbraw/zinc/74/02/63/554740263.db2.gz RZAAPQYTXGXGRA-NPGCFZLRSA-N 0 0 470.063 6.828 50 30 JKEARN CN(C)c1ccc(CN=Nc2nc(-c3ccccc3)c(NC(=O)c3ccc(F)cc3)s2)cc1 ZINC000008845948 554744174 /nfs/dbraw/zinc/74/41/74/554744174.db2.gz HCRPIHCJLKLJCH-JVWAILMASA-N 0 0 459.550 5.714 50 30 JKEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000008846246 554744610 /nfs/dbraw/zinc/74/46/10/554744610.db2.gz MHEWLGLCHUEGJI-AREMUKBSSA-N 0 0 482.536 5.205 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000008846337 554744705 /nfs/dbraw/zinc/74/47/05/554744705.db2.gz YIHAYLTWOMMOSQ-PZGXJGMVSA-N 0 0 480.564 5.784 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1cccc(F)c1 ZINC000008846348 554744891 /nfs/dbraw/zinc/74/48/91/554744891.db2.gz HJVDHUXLZCNWGS-BNHRFMORSA-N 0 0 496.626 7.615 50 30 JKEARN CCCCCCOc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000008846617 554745069 /nfs/dbraw/zinc/74/50/69/554745069.db2.gz SNFXQKQDIARSAL-SANMLTNESA-N 0 0 473.544 6.568 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000008846462 554745099 /nfs/dbraw/zinc/74/50/99/554745099.db2.gz FXDNKLHIETWYKC-QHCPKHFHSA-N 0 0 492.369 5.939 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1cccs1 ZINC000008846654 554745545 /nfs/dbraw/zinc/74/55/45/554745545.db2.gz CJNDZWYVXKAJGG-DNOBIOAJSA-N 0 0 460.599 6.822 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000008846687 554745549 /nfs/dbraw/zinc/74/55/49/554745549.db2.gz SPBXQVBPCRIHDQ-MUUNZHRXSA-N 0 0 491.462 7.853 50 30 JKEARN O=c1oc2c(Br)cc(Br)cc2cc1-c1csc(N=NC2CCCC2)n1 ZINC000008854727 554750325 /nfs/dbraw/zinc/75/03/25/554750325.db2.gz JJGQCKHKBHEYQY-UHFFFAOYSA-N 0 0 483.185 5.783 50 30 JKEARN C=CCn1c(-c2ccccc2)c(-c2ccccc2)nc1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000008857047 554753400 /nfs/dbraw/zinc/75/34/00/554753400.db2.gz YRAKQONJQIKYPJ-UHFFFAOYSA-N 0 0 483.420 6.684 50 30 JKEARN C=CCn1c(SCc2c(Cl)cccc2Cl)nc(-c2ccccc2)c1-c1ccccc1 ZINC000008857057 554753407 /nfs/dbraw/zinc/75/34/07/554753407.db2.gz OQOBJOCYEJNMCN-UHFFFAOYSA-N 0 0 451.422 8.002 50 30 JKEARN C=CCn1c(SCc2cccc(C(F)(F)F)c2)nc(-c2ccccc2)c1-c1ccccc1 ZINC000008857050 554753426 /nfs/dbraw/zinc/75/34/26/554753426.db2.gz AHUVWNNOSYDSNW-UHFFFAOYSA-N 0 0 450.529 7.714 50 30 JKEARN C#CCn1c(-c2ccccc2)c(-c2ccccc2)nc1S(=O)(=O)Cc1ccc(C(C)(C)C)cc1 ZINC000008857059 554753457 /nfs/dbraw/zinc/75/34/57/554753457.db2.gz UQFKVOPYVSTRJM-UHFFFAOYSA-N 0 0 468.622 6.122 50 30 JKEARN Cc1ccc2occ([C@@H]3C(C(=O)OC(C)C)=C(C)NC4=C3C(=O)C[C@@H](c3cccs3)C4)c(=O)c2c1 ZINC000008857091 554753468 /nfs/dbraw/zinc/75/34/68/554753468.db2.gz JBPQQTUFYUHJOS-SSOJOUAXSA-N 0 0 489.593 5.476 50 30 JKEARN Cc1nc2cc(C)ccn2c1/C(CSc1ccc(Cl)cc1)=N/OCc1ccc(F)cc1 ZINC000008857189 554753609 /nfs/dbraw/zinc/75/36/09/554753609.db2.gz ZIEIICDSOYJARQ-XAYXJRQQSA-N 0 0 453.970 6.457 50 30 JKEARN Cc1cccc(Nc2nc(N=NCc3c[nH]nc3-c3ccc(F)cc3)nc(N3CCC(C)CC3)n2)c1C ZINC000008857246 554753664 /nfs/dbraw/zinc/75/36/64/554753664.db2.gz YOGRWDHMKMYRDL-OKCVXOCRSA-N 0 0 499.598 5.444 50 30 JKEARN CC(C)OC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N ZINC000008857533 554754021 /nfs/dbraw/zinc/75/40/21/554754021.db2.gz YJZKICLOHKKLJP-UHFFFAOYSA-N 0 0 454.548 5.491 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008860016 554756498 /nfs/dbraw/zinc/75/64/98/554756498.db2.gz VUBJZWGPMKXCRA-QHCPKHFHSA-N 0 0 462.933 5.302 50 30 JKEARN C=CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc32)o1)c1nc(-c2ccccc2)cs1 ZINC000008861169 554757900 /nfs/dbraw/zinc/75/79/00/554757900.db2.gz ZWRHGCUSKOEBGS-UHFFFAOYSA-N 0 0 473.583 5.653 50 30 JKEARN CC(C)(C)c1ccc(CSc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2C#N)cc1 ZINC000008863657 554760846 /nfs/dbraw/zinc/76/08/46/554760846.db2.gz MIQDSIDXIBKRGW-UHFFFAOYSA-N 0 0 458.627 8.078 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3cccs3)s2)c(OC)c1 ZINC000008867578 554761270 /nfs/dbraw/zinc/76/12/70/554761270.db2.gz GEIQXICOAUQMEI-DHRITJCHSA-N 0 0 499.017 6.241 50 30 JKEARN COc1cccc(CN=Nc2nc(-c3ccccc3)c(NC(=O)c3cccs3)s2)c1OC ZINC000008867629 554761318 /nfs/dbraw/zinc/76/13/18/554761318.db2.gz MRGJJKPFSXNYLU-ZVHZXABRSA-N 0 0 464.572 5.587 50 30 JKEARN Cc1ccc(C(=O)Nc2sc(N=NCc3c(F)cccc3Cl)nc2-c2ccc(C)cc2)cc1 ZINC000008869457 554763248 /nfs/dbraw/zinc/76/32/48/554763248.db2.gz YOKDNKUJAIMWIE-MUXKCCDJSA-N 0 0 478.980 6.918 50 30 JKEARN CCCOc1ccc(C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3o2)cc1 ZINC000008871767 554767626 /nfs/dbraw/zinc/76/76/26/554767626.db2.gz KSHAWYIGDMOTOE-RGEXLXHISA-N 0 0 452.337 7.347 50 30 JKEARN COc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)c(C)c3)n2)cc1 ZINC000008872105 554768384 /nfs/dbraw/zinc/76/83/84/554768384.db2.gz CFWWUSZYGLZRMM-CVKSISIWSA-N 0 0 484.520 5.338 50 30 JKEARN Clc1cccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c1 ZINC000008872314 554768571 /nfs/dbraw/zinc/76/85/71/554768571.db2.gz JEGVBPQWTYJFEH-WPWMEQJKSA-N 0 0 473.968 5.965 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc(C4CCCCC4)cc3)cc2)SC1=S ZINC000008872414 554768810 /nfs/dbraw/zinc/76/88/10/554768810.db2.gz FNPVVKZDINYMSZ-PLRJNAJWSA-N 0 0 479.667 6.579 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3cccc(C)c3)c(OCC)c2)SC1=S ZINC000008872481 554769001 /nfs/dbraw/zinc/76/90/01/554769001.db2.gz VCSQWJUUWABWKF-HKOYGPOVSA-N 0 0 499.654 5.255 50 30 JKEARN C=CCN1C(=O)/C(=C\c2ccc(OCCOCCOc3ccccc3C)c(OCC)c2)SC1=S ZINC000008872482 554769021 /nfs/dbraw/zinc/76/90/21/554769021.db2.gz PTEMRFZSEHXJMY-HKOYGPOVSA-N 0 0 499.654 5.255 50 30 JKEARN Cc1ccc(Nc2nc(N=NCc3cccc(F)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000008872870 554769739 /nfs/dbraw/zinc/76/97/39/554769739.db2.gz DKKWNSGWGCYCCV-VULFUBBASA-N 0 0 472.484 5.469 50 30 JKEARN O=C(/C=C/c1ccccc1OC(=O)C1CCN(C(=O)c2cccs2)CC1)c1cc2ccccc2o1 ZINC000008884472 554778854 /nfs/dbraw/zinc/77/88/54/554778854.db2.gz FCQMTPGVFAWJFL-VAWYXSNFSA-N 0 0 485.561 5.848 50 30 JKEARN N#Cc1c(-c2ccc(Oc3ccc(Cl)c(F)c3)cc2)nc(-c2ccccc2)cc1C(F)(F)F ZINC000008885121 554779136 /nfs/dbraw/zinc/77/91/36/554779136.db2.gz JSTOJODIEBJOIO-UHFFFAOYSA-N 0 0 468.837 7.891 50 30 JKEARN N#C[C@@H](c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000008887943 554779313 /nfs/dbraw/zinc/77/93/13/554779313.db2.gz AODWZMLHWDGUNL-KRWDZBQOSA-N 0 0 487.286 5.830 50 30 JKEARN COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008888183 554779526 /nfs/dbraw/zinc/77/95/26/554779526.db2.gz UOJQOEARVSIAAS-MQHDBGQDSA-N 0 0 460.788 7.380 50 30 JKEARN O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccccc1OCc1ccc(Cl)cc1 ZINC000008888395 554779579 /nfs/dbraw/zinc/77/95/79/554779579.db2.gz AXPDIFCUSYIQFN-KKMKTNMSSA-N 0 0 462.760 7.001 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@@H]2c2ccc(C)cc2)o1 ZINC000008893395 554782189 /nfs/dbraw/zinc/78/21/89/554782189.db2.gz RIOWELFMPGHPPT-JOCHJYFZSA-N 0 0 458.539 5.906 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008894272 554783326 /nfs/dbraw/zinc/78/33/26/554783326.db2.gz FBELEYZOCDXYRV-QHCPKHFHSA-N 0 0 486.593 6.532 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccc3OC)sc2c1 ZINC000008894442 554783766 /nfs/dbraw/zinc/78/37/66/554783766.db2.gz DZRMXNVBJZATIV-XMMPIXPASA-N 0 0 484.577 5.959 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)C)cc3)sc2c1 ZINC000008894606 554783911 /nfs/dbraw/zinc/78/39/11/554783911.db2.gz ACTIUFIHJKSJOL-HSZRJFAPSA-N 0 0 488.634 6.827 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008896689 554786486 /nfs/dbraw/zinc/78/64/86/554786486.db2.gz WHOICOLUQNEVGR-XMMPIXPASA-N 0 0 484.581 5.374 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1 ZINC000008896788 554786867 /nfs/dbraw/zinc/78/68/67/554786867.db2.gz QAIOZDRVUDHSNB-QHCPKHFHSA-N 0 0 488.540 5.789 50 30 JKEARN CC(C)(C)c1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2C2CCCC2)cc1 ZINC000008901606 554795064 /nfs/dbraw/zinc/79/50/64/554795064.db2.gz GDQQYOWNOVVPKC-UHFFFAOYSA-N 0 0 498.656 5.883 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008905259 554799680 /nfs/dbraw/zinc/79/96/80/554799680.db2.gz SHEDXMLWTIIAAY-NRFANRHFSA-N 0 0 462.571 5.622 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000008905490 554799941 /nfs/dbraw/zinc/79/99/41/554799941.db2.gz MJGCDWXPMQZVPS-OAQYLSRUSA-N 0 0 471.494 5.296 50 30 JKEARN COc1ccc(Cl)cc1NC(=O)Cn1c2cnccc2nc1SCc1cccc(C)c1 ZINC000008913001 554804073 /nfs/dbraw/zinc/80/40/73/554804073.db2.gz XJQVYMYXXBWZTJ-UHFFFAOYSA-N 0 0 452.967 5.982 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000008913926 554807079 /nfs/dbraw/zinc/80/70/79/554807079.db2.gz HNHCGLXMULZQGU-JOCHJYFZSA-N 0 0 490.968 6.050 50 30 JKEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008914487 554807653 /nfs/dbraw/zinc/80/76/53/554807653.db2.gz OJGMQBTZUIUSBV-QHCPKHFHSA-N 0 0 462.933 5.301 50 30 JKEARN Cc1cc(NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)n2c3ccccc3nc2c1C#N ZINC000008916466 554810703 /nfs/dbraw/zinc/81/07/03/554810703.db2.gz JMQANGZDXLEHIF-UHFFFAOYSA-N 0 0 454.412 5.119 50 30 JKEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3cc(C(=O)c4ccccc4)ccc3N2C(C)=O)cc1OC ZINC000008916610 554811000 /nfs/dbraw/zinc/81/10/00/554811000.db2.gz LQLYQZOLCGRQDM-GDLZYMKVSA-N 0 0 496.563 5.462 50 30 JKEARN CCN(CC)c1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)cc1 ZINC000008916730 554811145 /nfs/dbraw/zinc/81/11/45/554811145.db2.gz ARCLZXQISKCVPB-GDLZYMKVSA-N 0 0 465.597 6.350 50 30 JKEARN CN1CCc2c(sc(/N=C/c3ccc(Cl)cc3Cl)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000008920315 554817144 /nfs/dbraw/zinc/81/71/44/554817144.db2.gz PDYCDKZMUUTYAD-KBKYJPHKSA-N 0 0 478.832 6.699 50 30 JKEARN O=C(C=CC=Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 ZINC000008923592 554820969 /nfs/dbraw/zinc/82/09/69/554820969.db2.gz XYOMLCXWRJQOMQ-XPROPMBVSA-N 0 0 478.375 5.957 50 30 JKEARN N#Cc1c(SC[C@@H](O)C[S@@](=O)Cc2ccccc2)nc(-c2cccs2)cc1-c1ccccc1 ZINC000008925966 554822021 /nfs/dbraw/zinc/82/20/21/554822021.db2.gz VELFMEKTXQNGAD-GSTQUKTASA-N 0 0 490.675 5.751 50 30 JKEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000008926115 554822361 /nfs/dbraw/zinc/82/23/61/554822361.db2.gz ITRWZDRALKHUCM-GDLZYMKVSA-N 0 0 454.529 6.505 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccc4ccccc4c3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000008926461 554823212 /nfs/dbraw/zinc/82/32/12/554823212.db2.gz HYTWHBBKYZBVSF-QQJNOOCOSA-N 0 0 469.519 6.263 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 ZINC000008926930 554824329 /nfs/dbraw/zinc/82/43/29/554824329.db2.gz FRJNRLOEFYVGDY-HRFSGMKKSA-N 0 0 473.594 5.797 50 30 JKEARN Cc1ccc2occ([C@@H]3C(C(=O)OC4CCCCCC4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000008926949 554824506 /nfs/dbraw/zinc/82/45/06/554824506.db2.gz MYFSFYVVTAKBFA-RUZDIDTESA-N 0 0 461.558 5.335 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc(F)cc1 ZINC000008927775 554825502 /nfs/dbraw/zinc/82/55/02/554825502.db2.gz IWPSVCSRWCCYPW-SANMLTNESA-N 0 0 471.601 6.839 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(Cl)cc3)sc2c1 ZINC000008934738 554829268 /nfs/dbraw/zinc/82/92/68/554829268.db2.gz BFQBZFGCDUZVPN-JOCHJYFZSA-N 0 0 474.969 6.295 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008934704 554829402 /nfs/dbraw/zinc/82/94/02/554829402.db2.gz OTEBIGSETVLMLG-AREMUKBSSA-N 0 0 499.611 5.414 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C)cc2)cc1C ZINC000008934749 554829415 /nfs/dbraw/zinc/82/94/15/554829415.db2.gz VHKKDYMZMAFGDI-VWLOTQADSA-N 0 0 498.604 6.321 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000008935083 554829878 /nfs/dbraw/zinc/82/98/78/554829878.db2.gz KYQLUVBWCBCUMF-JTUAQWGLSA-N 0 0 491.399 8.062 50 30 JKEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=Nc3ccccc3)Nc3ccccc3)C2=O)cc1 ZINC000008935284 554830094 /nfs/dbraw/zinc/83/00/94/554830094.db2.gz OOOKNTPSPHYZPQ-HSZRJFAPSA-N 0 0 459.571 5.640 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2ccccc2F)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008951234 554833873 /nfs/dbraw/zinc/83/38/73/554833873.db2.gz FQAJBXHLTGKPMP-GENGVREBSA-N 0 0 487.409 5.828 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000008951474 554834370 /nfs/dbraw/zinc/83/43/70/554834370.db2.gz XXKFFHKYPLIIFR-GENGVREBSA-N 0 0 487.409 5.828 50 30 JKEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000008951456 554834384 /nfs/dbraw/zinc/83/43/84/554834384.db2.gz RPYXRKXEDYOYRR-ORWNMUSCSA-N 0 0 465.000 5.044 50 30 JKEARN CC1(C)SC(=S)N(/N=C/c2c(F)cccc2Cl)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008951427 554834405 /nfs/dbraw/zinc/83/44/05/554834405.db2.gz QJZHJYUCURBXAF-CPHRPENTSA-N 0 0 497.961 5.083 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000008951831 554834991 /nfs/dbraw/zinc/83/49/91/554834991.db2.gz KONAXQKGWYDUTG-LNVPVZQJSA-N 0 0 482.749 7.776 50 30 biogenic JKEARN CC(C)(C)c1ccc(-c2cc(-c3cccs3)nc(SCc3ccc(Cl)cc3)c2C#N)cc1 ZINC000008964946 554838982 /nfs/dbraw/zinc/83/89/82/554838982.db2.gz YDSGNTALJLVYQW-UHFFFAOYSA-N 0 0 475.082 8.592 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000008965453 554839904 /nfs/dbraw/zinc/83/99/04/554839904.db2.gz QMZNRAYMGPJXCQ-UHFFFAOYSA-N 0 0 497.639 6.603 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccco2)nc1SCC(=O)c1cc2ccccc2oc1=O ZINC000008965461 554839942 /nfs/dbraw/zinc/83/99/42/554839942.db2.gz QMAUDACBGYSPQW-UHFFFAOYSA-N 0 0 464.502 5.962 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2Cl)cc1OCc1ccccc1 ZINC000008969992 554843547 /nfs/dbraw/zinc/84/35/47/554843547.db2.gz ASPQBDKVIXZOAL-AFUMVMLFSA-N 0 0 450.951 5.357 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccccc1Cl ZINC000008970555 554843775 /nfs/dbraw/zinc/84/37/75/554843775.db2.gz CEHSGJQFCXVFFM-SANMLTNESA-N 0 0 456.973 6.793 50 30 JKEARN COc1cc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)ccc1OC(F)F ZINC000008972147 554844321 /nfs/dbraw/zinc/84/43/21/554844321.db2.gz MYEFLXATSHGESM-GOSISDBHSA-N 0 0 495.522 5.665 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008973603 554844440 /nfs/dbraw/zinc/84/44/40/554844440.db2.gz ZFGQOIMSYQACQY-HSZRJFAPSA-N 0 0 470.550 5.786 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008973538 554844490 /nfs/dbraw/zinc/84/44/90/554844490.db2.gz JUWZEPRLVQCKTK-JOCHJYFZSA-N 0 0 488.634 6.747 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccc(C(C)(C)C)cc3)sc2c1 ZINC000008973540 554844603 /nfs/dbraw/zinc/84/46/03/554844603.db2.gz JUWZEPRLVQCKTK-QFIPXVFZSA-N 0 0 488.634 6.747 50 30 JKEARN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008973569 554844624 /nfs/dbraw/zinc/84/46/24/554844624.db2.gz NPXGQEUTJWVZRM-JOCHJYFZSA-N 0 0 490.606 6.238 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008973637 554844903 /nfs/dbraw/zinc/84/49/03/554844903.db2.gz ZTBLALUYCGOVLS-QFIPXVFZSA-N 0 0 458.514 5.835 50 30 JKEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000008973711 554844914 /nfs/dbraw/zinc/84/49/14/554844914.db2.gz HDPRXBMBSQFTGR-HSZRJFAPSA-N 0 0 486.568 6.516 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)nc2c(C)c1 ZINC000008973975 554845199 /nfs/dbraw/zinc/84/51/99/554845199.db2.gz JRINLAKTPXCFNM-JOCHJYFZSA-N 0 0 474.969 6.349 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccc(C(C)(C)C)cc3)nc2c(C)c1 ZINC000008973909 554845239 /nfs/dbraw/zinc/84/52/39/554845239.db2.gz UBMRRNGGSJKULJ-RUZDIDTESA-N 0 0 496.632 6.994 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(cc(C)cc4C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008973928 554845264 /nfs/dbraw/zinc/84/52/64/554845264.db2.gz PWOAJHBQRWCYDB-SANMLTNESA-N 0 0 496.632 7.128 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008973905 554845319 /nfs/dbraw/zinc/84/53/19/554845319.db2.gz UVBIAGYAVCEFCZ-HSZRJFAPSA-N 0 0 454.551 6.004 50 30 JKEARN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccc3F)nc2c(C)c1 ZINC000008973956 554845357 /nfs/dbraw/zinc/84/53/57/554845357.db2.gz VHFVMKDGARNHKG-QFIPXVFZSA-N 0 0 476.504 5.974 50 30 JKEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000008973979 554845464 /nfs/dbraw/zinc/84/54/64/554845464.db2.gz VZEIVQZJIMKBAC-QHCPKHFHSA-N 0 0 488.996 6.658 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@H]1c1ccc(N(CC)CC)cc1 ZINC000008974502 554846091 /nfs/dbraw/zinc/84/60/91/554846091.db2.gz BQSXGDPSOUSNLX-IIMAJNMQSA-N 0 0 483.612 6.436 50 30 JKEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C)c2C)CC1 ZINC000008980299 554846607 /nfs/dbraw/zinc/84/66/07/554846607.db2.gz VTEFCDSYBGNJHC-HSZRJFAPSA-N 0 0 485.632 5.160 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008983840 554847944 /nfs/dbraw/zinc/84/79/44/554847944.db2.gz NQZLLVLZZNARJB-VWLOTQADSA-N 0 0 482.605 6.819 50 30 JKEARN Cc1ccc(C(C)C)c(OCCn2cc(/C=N/NC(=S)NCc3ccccc3)c3ccccc32)c1 ZINC000008985049 554848687 /nfs/dbraw/zinc/84/86/87/554848687.db2.gz ULPASKBSTPBULC-ZCTHSVRISA-N 0 0 484.669 6.150 50 30 JKEARN Cc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c(C)n1-c1ccccc1 ZINC000008986400 554849128 /nfs/dbraw/zinc/84/91/28/554849128.db2.gz NPPXSGFXNATRST-MIXAMLLLSA-N 0 0 459.659 6.848 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008987393 554849858 /nfs/dbraw/zinc/84/98/58/554849858.db2.gz QNZRRTAROZKUMM-HSZRJFAPSA-N 0 0 470.550 5.705 50 30 JKEARN CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(OC(F)(F)Cl)cc1 ZINC000008989738 554851160 /nfs/dbraw/zinc/85/11/60/554851160.db2.gz RMQMQOHQOAMJMT-VUDXFGETSA-N 0 0 467.925 5.143 50 30 JKEARN N#Cc1c(SCc2ccc(Br)cc2)nc(-c2cccs2)cc1C(F)(F)F ZINC000008990110 554851734 /nfs/dbraw/zinc/85/17/34/554851734.db2.gz ZTZQECIOIHQRMC-UHFFFAOYSA-N 0 0 455.324 6.755 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008990033 554851748 /nfs/dbraw/zinc/85/17/48/554851748.db2.gz PIZDZTMZHQOZFM-JOCHJYFZSA-N 0 0 451.444 6.105 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1 ZINC000008990107 554851833 /nfs/dbraw/zinc/85/18/33/554851833.db2.gz QPDXUOOEYRGIML-UHFFFAOYSA-N 0 0 465.578 6.417 50 30 JKEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc(OC)c1OC ZINC000008990429 554852053 /nfs/dbraw/zinc/85/20/53/554852053.db2.gz QCCBLPWLJLBRJZ-YDZHTSKRSA-N 0 0 485.492 5.040 50 30 JKEARN Cc1noc2c1[C@H](c1cc(Br)ccc1F)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000008990762 554852199 /nfs/dbraw/zinc/85/21/99/554852199.db2.gz MBMQEHIRVLTMFB-ZSEKCTLFSA-N 0 0 469.310 5.548 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OS(=O)(=O)c4ccc(C)cc4)c3C)C2=O)c2ccccc21 ZINC000008990895 554852478 /nfs/dbraw/zinc/85/24/78/554852478.db2.gz FCGMYFNCYHZGNY-MFKUBSTISA-N 0 0 473.550 5.662 50 30 JKEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C1=O)cn2C ZINC000008992582 554853277 /nfs/dbraw/zinc/85/32/77/554853277.db2.gz NJZNQSGWKHTXQP-UVHMKAGCSA-N 0 0 453.538 6.307 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4cc(OC)cc(OC)c4)c3C)C2=O)c2ccccc21 ZINC000008993009 554853466 /nfs/dbraw/zinc/85/34/66/554853466.db2.gz ROKRVNQNAUCXFP-VULFUBBASA-N 0 0 483.520 5.822 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4OC)c3C)C2=O)c2ccccc21 ZINC000008992994 554853527 /nfs/dbraw/zinc/85/35/27/554853527.db2.gz PMRISLZPTAPANK-MFKUBSTISA-N 0 0 453.494 5.814 50 30 JKEARN CCn1cc(/C=C2/Oc3c(ccc(OC(=O)c4ccccc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000008993267 554853672 /nfs/dbraw/zinc/85/36/72/554853672.db2.gz XLFKQNCVVVBHRH-AFUMVMLFSA-N 0 0 453.494 5.814 50 30 JKEARN CCn1cc(/C=C2/Oc3cc(OC(=O)c4ccccc4Br)ccc3C2=O)c2ccccc21 ZINC000008993591 554853907 /nfs/dbraw/zinc/85/39/07/554853907.db2.gz MEUVCTDHFRHXCF-ZMOGYAJESA-N 0 0 488.337 6.259 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008994401 554854392 /nfs/dbraw/zinc/85/43/92/554854392.db2.gz IKDWRBVICZIYRH-MHZLTWQESA-N 0 0 492.616 6.046 50 30 biogenic JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000008996575 554857254 /nfs/dbraw/zinc/85/72/54/554857254.db2.gz RQGVTPOLPTYQPW-VWLOTQADSA-N 0 0 452.510 6.043 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(F)cc2)c1 ZINC000008996550 554857289 /nfs/dbraw/zinc/85/72/89/554857289.db2.gz AIZNHPHJRYDSIJ-JOCHJYFZSA-N 0 0 474.513 5.535 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccc(OC)cc3)sc2c1 ZINC000008996806 554857911 /nfs/dbraw/zinc/85/79/11/554857911.db2.gz VFZIJSSUYIFZTD-OAQYLSRUSA-N 0 0 476.579 5.712 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000008996798 554857918 /nfs/dbraw/zinc/85/79/18/554857918.db2.gz GWXJDGOSJCUEMI-XMMPIXPASA-N 0 0 484.577 6.013 50 30 JKEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(C(C)C)cc2)no1 ZINC000008996905 554858341 /nfs/dbraw/zinc/85/83/41/554858341.db2.gz FPGVIAFICJURJO-NRFANRHFSA-N 0 0 481.346 5.652 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2Cl)cc1 ZINC000009007785 554861149 /nfs/dbraw/zinc/86/11/49/554861149.db2.gz GIACJOKDAGNEKI-ILBGXUMGSA-N 0 0 495.804 6.910 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009007726 554861186 /nfs/dbraw/zinc/86/11/86/554861186.db2.gz HMRKEINIJIHADT-JOCHJYFZSA-N 0 0 485.521 5.604 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009007815 554861264 /nfs/dbraw/zinc/86/12/64/554861264.db2.gz FZJCMAKKBVKECJ-OAQYLSRUSA-N 0 0 460.580 6.066 50 30 JKEARN CC1(C)Cc2c(sc3nc(N/N=C/c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000009067522 554886035 /nfs/dbraw/zinc/88/60/35/554886035.db2.gz CYORDTZFYJFVNX-LGJNPRDNSA-N 0 0 464.978 5.398 50 30 JKEARN O=C1c2ccccc2NC2(CCCCCCCCCCC2)N1N=C1CCCCCCCCCCC1 ZINC000009086511 554888793 /nfs/dbraw/zinc/88/87/93/554888793.db2.gz NFGIYCGKDHGXLI-UHFFFAOYSA-N 0 0 479.753 9.216 50 30 JKEARN COc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1cccs1 ZINC000009111810 554899462 /nfs/dbraw/zinc/89/94/62/554899462.db2.gz IMSRTGHJTVDQMB-UHFFFAOYSA-N 0 0 493.639 5.157 50 30 JKEARN N#Cc1c2c(sc1NC(=O)COC(=O)CCCc1nc3ccccc3s1)CCCCC2 ZINC000009119374 554910153 /nfs/dbraw/zinc/91/01/53/554910153.db2.gz HVGJPQRMLVYPKK-UHFFFAOYSA-N 0 0 453.589 5.003 50 30 JKEARN C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000009176101 554955262 /nfs/dbraw/zinc/95/52/62/554955262.db2.gz CFHSQVLFJFFDOM-HNNXBMFYSA-N 0 0 460.946 5.030 50 30 JKEARN N#Cc1c(NC(=O)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 ZINC000009183436 554955865 /nfs/dbraw/zinc/95/58/65/554955865.db2.gz TUDNFUPGDCRMEE-UHFFFAOYSA-N 0 0 466.632 5.448 50 30 JKEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1Cl ZINC000009222980 554992884 /nfs/dbraw/zinc/99/28/84/554992884.db2.gz XESQOTXIZJUVHW-JBASAIQMSA-N 0 0 494.382 5.067 50 30 JKEARN N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)o1 ZINC000009234391 555007733 /nfs/dbraw/zinc/00/77/33/555007733.db2.gz OTKISWQXJULTAG-RGVLZGJSSA-N 0 0 463.902 5.147 50 30 JKEARN COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000009244865 555020240 /nfs/dbraw/zinc/02/02/40/555020240.db2.gz WNNSRSBCGQAAGX-UHFFFAOYSA-N 0 0 465.962 5.082 50 30 JKEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000009262585 555037494 /nfs/dbraw/zinc/03/74/94/555037494.db2.gz SEZHNYWSWHPOFD-ZDUSSCGKSA-N 0 0 465.381 5.693 50 30 JKEARN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O ZINC000009263373 555038168 /nfs/dbraw/zinc/03/81/68/555038168.db2.gz RKSPFODFZRWFAE-YBFXNURJSA-N 0 0 458.524 5.415 50 30 JKEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1 ZINC000009270339 555044505 /nfs/dbraw/zinc/04/45/05/555044505.db2.gz DHQGGZGGIPPLNX-QFIPXVFZSA-N 0 0 474.538 5.606 50 30 JKEARN Cc1ccc(Cl)c(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c1Cl ZINC000009284609 555058194 /nfs/dbraw/zinc/05/81/94/555058194.db2.gz UUTGUKNJBCDNIN-UHFFFAOYSA-N 0 0 455.370 6.014 50 30 JKEARN CC[C@@H](Sc1nc(C)c(Cc2ccc(O)cc2)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009290267 555064574 /nfs/dbraw/zinc/06/45/74/555064574.db2.gz SYUNDQQABZRAEO-HXUWFJFHSA-N 0 0 466.632 5.336 50 30 JKEARN CC[C@H](Sc1nc(C)c(Cc2ccc(O)cc2)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009290263 555064653 /nfs/dbraw/zinc/06/46/53/555064653.db2.gz SYUNDQQABZRAEO-FQEVSTJZSA-N 0 0 466.632 5.336 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(F)cc2)nc2c(c1-c1ccco1)CC/C2=C\c1ccco1 ZINC000009319551 555093972 /nfs/dbraw/zinc/09/39/72/555093972.db2.gz QKFMIRLRJZNFLO-DTQAZKPQSA-N 0 0 471.513 6.163 50 30 JKEARN Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O ZINC000009323301 555096507 /nfs/dbraw/zinc/09/65/07/555096507.db2.gz DYOMCPZATCSXNW-ZVHZXABRSA-N 0 0 497.576 5.429 50 30 JKEARN N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000009323451 555096537 /nfs/dbraw/zinc/09/65/37/555096537.db2.gz CHYQNJFZFARTKE-MFKUBSTISA-N 0 0 479.923 6.041 50 30 JKEARN Cc1ccc2c(c1)C(N=Nc1nc(-c3cc4ccccc4o3)cs1)C[C@@H](c1ccccc1)O2 ZINC000009329237 555099999 /nfs/dbraw/zinc/09/99/99/555099999.db2.gz ARKHBTPZKORURD-JSRUYOJZSA-N 0 0 451.551 7.205 50 30 JKEARN CCOC(=O)CSc1nc2c(c(-c3ccc(OCc4ccccc4)cc3)c1C#N)CCCC2 ZINC000009354807 555119460 /nfs/dbraw/zinc/11/94/60/555119460.db2.gz FWEAVRNJYHNKMY-UHFFFAOYSA-N 0 0 458.583 5.733 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCCn2ccnc2)c1Cc1ccc(Cl)cc1 ZINC000009375167 555136173 /nfs/dbraw/zinc/13/61/73/555136173.db2.gz QTFROOPSPYALKR-UHFFFAOYSA-N 0 0 454.965 5.611 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1C ZINC000009380169 555142110 /nfs/dbraw/zinc/14/21/10/555142110.db2.gz YLMZZMNTQGAHOH-QHCPKHFHSA-N 0 0 462.571 5.409 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1C ZINC000009380168 555142151 /nfs/dbraw/zinc/14/21/51/555142151.db2.gz YLMZZMNTQGAHOH-HSZRJFAPSA-N 0 0 462.571 5.409 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1)c1ccccc1 ZINC000009380196 555142222 /nfs/dbraw/zinc/14/22/22/555142222.db2.gz VWUNQCAJDZGZLG-FQEVSTJZSA-N 0 0 481.289 5.074 50 30 JKEARN Cc1c(C#N)c(NC(=O)c2ccc(Br)cc2)sc1Cc1ccc2c(c1)OCO2 ZINC000009390670 555151897 /nfs/dbraw/zinc/15/18/97/555151897.db2.gz TZNYUFPNWHEDFY-UHFFFAOYSA-N 0 0 455.333 5.263 50 30 JKEARN CCCc1cc(-c2nc(C)c(C(C)N=Nc3nc(-c4ccccc4OC)cs3)s2)ccn1 ZINC000009409644 555174626 /nfs/dbraw/zinc/17/46/26/555174626.db2.gz HJXAOWXXIJUMEE-LQKURTRISA-N 0 0 463.632 6.434 50 30 JKEARN CC(C)c1nc(N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000009410158 555175888 /nfs/dbraw/zinc/17/58/88/555175888.db2.gz KMQMZOTZSUHCDW-UHFFFAOYSA-N 0 0 479.628 5.052 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc([C@H](C)CC)cc3)c(OCC)c2)SC1=S ZINC000009425578 555190310 /nfs/dbraw/zinc/19/03/10/555190310.db2.gz DVAUDNWYKQBDEA-ZZMKYJANSA-N 0 0 497.682 6.444 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c(-c2ccccc2)c1-c1ccccc1 ZINC000009434484 555205478 /nfs/dbraw/zinc/20/54/78/555205478.db2.gz CBJUGDWGWJYZMN-DEOSSOPVSA-N 0 0 481.983 6.778 50 30 JKEARN Cc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1 ZINC000009435059 555205913 /nfs/dbraw/zinc/20/59/13/555205913.db2.gz QGZCXRGPBHLBND-UPCLLVRISA-N 0 0 453.629 5.965 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl ZINC000009442397 555214268 /nfs/dbraw/zinc/21/42/68/555214268.db2.gz SEIDEGAFQCZLSW-UHFFFAOYSA-N 0 0 457.338 5.812 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009461705 555229746 /nfs/dbraw/zinc/22/97/46/555229746.db2.gz HTMBXUWNZSDXSR-VWLOTQADSA-N 0 0 472.541 5.046 50 30 JKEARN CCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O ZINC000009462900 555232267 /nfs/dbraw/zinc/23/22/67/555232267.db2.gz BHNCBZLKKXVMDK-YGAJUMRDSA-N 0 0 460.397 5.092 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000009463003 555232472 /nfs/dbraw/zinc/23/24/72/555232472.db2.gz MBDVTIKLFKXNFC-JOCHJYFZSA-N 0 0 466.921 5.551 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009463091 555232673 /nfs/dbraw/zinc/23/26/73/555232673.db2.gz VGOWEVQJMDIRDA-NSYGIPOTSA-N 0 0 473.956 5.484 50 30 JKEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009463088 555232729 /nfs/dbraw/zinc/23/27/29/555232729.db2.gz VGOWEVQJMDIRDA-SSOJOUAXSA-N 0 0 473.956 5.484 50 30 JKEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009464075 555235413 /nfs/dbraw/zinc/23/54/13/555235413.db2.gz LGVDWYJKMGTJRI-MHZLTWQESA-N 0 0 483.564 5.402 50 30 JKEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000009464073 555235430 /nfs/dbraw/zinc/23/54/30/555235430.db2.gz LGVDWYJKMGTJRI-HHHXNRCGSA-N 0 0 483.564 5.402 50 30 JKEARN C[C@@H](Sc1nnc([C@H](C)Oc2ccccc2F)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009481033 555260880 /nfs/dbraw/zinc/26/08/80/555260880.db2.gz DNNVXPGTHRNDPK-UONOGXRCSA-N 0 0 486.594 5.670 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)sc2C1 ZINC000009494043 555277537 /nfs/dbraw/zinc/27/75/37/555277537.db2.gz DXJZXWVYIMKUBR-VIFPVBQESA-N 0 0 485.944 5.190 50 30 JKEARN CC[C@@H](C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O ZINC000009507694 555292706 /nfs/dbraw/zinc/29/27/06/555292706.db2.gz UCJQXBUUNBUIFJ-OAHLLOKOSA-N 0 0 466.632 5.300 50 30 JKEARN COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2ccccc2Cl)cc1 ZINC000009508021 555293357 /nfs/dbraw/zinc/29/33/57/555293357.db2.gz BYOOXDHHZYRUEE-UHFFFAOYSA-N 0 0 475.961 5.199 50 30 JKEARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C)cc(C)c2C#N)cc1OC ZINC000009509430 555297238 /nfs/dbraw/zinc/29/72/38/555297238.db2.gz RWJZLUVZPKFJHO-HXUWFJFHSA-N 0 0 492.626 5.119 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000009512481 555302437 /nfs/dbraw/zinc/30/24/37/555302437.db2.gz WEAYMMFRDWTZJH-QFIPXVFZSA-N 0 0 484.335 5.930 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)c1 ZINC000009633604 555337305 /nfs/dbraw/zinc/33/73/05/555337305.db2.gz YZCRVLVEOIESHT-UHFFFAOYSA-N 0 0 496.640 5.602 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 ZINC000013140984 555337388 /nfs/dbraw/zinc/33/73/88/555337388.db2.gz PDGGYXWFCJAOCS-UHFFFAOYSA-N 0 0 477.952 5.388 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(NCc3ccccc3)s1)CCCCC2 ZINC000013141001 555337468 /nfs/dbraw/zinc/33/74/68/555337468.db2.gz PZZCZCCCVYNCIN-UHFFFAOYSA-N 0 0 455.634 5.083 50 30 JKEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 ZINC000013141247 555338584 /nfs/dbraw/zinc/33/85/84/555338584.db2.gz OAVPYHSXOALAQP-UHFFFAOYSA-N 0 0 469.973 5.845 50 30 JKEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nnc1-c1ccc(Cl)cc1 ZINC000009634181 555338808 /nfs/dbraw/zinc/33/88/08/555338808.db2.gz GLKSWTHWYHZLGQ-UHFFFAOYSA-N 0 0 495.008 5.281 50 30 JKEARN C=CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccoc1C ZINC000009634616 555339859 /nfs/dbraw/zinc/33/98/59/555339859.db2.gz YFGWBIMZRWXBSL-UHFFFAOYSA-N 0 0 460.584 5.954 50 30 JKEARN Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2-c2ccc(Cl)cc2)c1 ZINC000013141901 555340139 /nfs/dbraw/zinc/34/01/39/555340139.db2.gz PCZVHDFZWABTEJ-UHFFFAOYSA-N 0 0 488.016 5.935 50 30 JKEARN CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)cc1 ZINC000009635853 555343214 /nfs/dbraw/zinc/34/32/14/555343214.db2.gz QZLQTTLXWIUSDP-OEAKJJBVSA-N 0 0 475.364 5.105 50 30 JKEARN N#Cc1c2nc3ccccc3n2c(-c2ccc(Br)cc2)cc1/C=C/c1ccc2c(c1)OCO2 ZINC000013146181 555344756 /nfs/dbraw/zinc/34/47/56/555344756.db2.gz NNBCQUJOHFALNU-FNORWQNLSA-N 0 0 494.348 6.688 50 30 JKEARN C=CCn1c(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000013146329 555345287 /nfs/dbraw/zinc/34/52/87/555345287.db2.gz KWNLSLLGQHAUGZ-DKODJIDWSA-N 0 0 478.706 5.994 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)nnc1-c1ccccc1 ZINC000013147656 555346769 /nfs/dbraw/zinc/34/67/69/555346769.db2.gz KBOGOIFRQVTFNH-UHFFFAOYSA-N 0 0 493.057 6.667 50 30 JKEARN COc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1 ZINC000009556364 555350963 /nfs/dbraw/zinc/35/09/63/555350963.db2.gz RJUKHVRJPKDQNV-UHFFFAOYSA-N 0 0 461.440 5.518 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1C#N ZINC000009641902 555353061 /nfs/dbraw/zinc/35/30/61/555353061.db2.gz IMEHILPZMBDIIK-UHFFFAOYSA-N 0 0 478.603 5.004 50 30 JKEARN N#Cc1ccccc1OCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 ZINC000013149890 555353759 /nfs/dbraw/zinc/35/37/59/555353759.db2.gz IWUNAULJWIIGMJ-IBGZPJMESA-N 0 0 498.402 5.035 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000009659793 555363426 /nfs/dbraw/zinc/36/34/26/555363426.db2.gz ASKJNGDXQWJDMC-FWUCURJTSA-N 0 0 499.054 7.821 50 30 JKEARN Cc1cccc(C(=O)Oc2ccc([C@H]3C4=C(CC(C)(C)CC4=O)N=C4c5ccccc5C(=O)[C@H]43)cc2)c1 ZINC000013175302 555369207 /nfs/dbraw/zinc/36/92/07/555369207.db2.gz ZVEZYZUZCKYWOQ-XCZPVHLTSA-N 0 0 489.571 6.256 50 30 JKEARN C(=N/c1ccc(Cc2ccncc2)cc1)\c1ccc(/C=N/c2ccc(Cc3ccncc3)cc2)cc1 ZINC000013282880 555370885 /nfs/dbraw/zinc/37/08/85/555370885.db2.gz BIVNTFVIKUNMSD-VJTPSNAYSA-N 0 0 466.588 7.159 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc(C)c(C)c3)N(c3ccc(C)cc3)C1=O)S2 ZINC000013285672 555371548 /nfs/dbraw/zinc/37/15/48/555371548.db2.gz UWOQNFXCKQYEIM-GZCDXWOBSA-N 0 0 487.650 6.799 50 30 JKEARN CC(=O)c1ccc(N=C2S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2cccc(C)c2)cc1 ZINC000013286063 555371625 /nfs/dbraw/zinc/37/16/25/555371625.db2.gz MRIDKUMUBTVAQV-SCMILFJUSA-N 0 0 471.607 6.376 50 30 JKEARN Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc(Cl)cc2)c1 ZINC000013286125 555371675 /nfs/dbraw/zinc/37/16/75/555371675.db2.gz KHWIUMSVXFPCAI-RMEKRLHFSA-N 0 0 498.460 7.481 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O ZINC000013285964 555371717 /nfs/dbraw/zinc/37/17/17/555371717.db2.gz NBTXIDIMDIPRDO-JWGURIENSA-N 0 0 493.669 6.839 50 30 JKEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2c(Cl)cccc2Cl)C3=O)cc1 ZINC000009575844 555372381 /nfs/dbraw/zinc/37/23/81/555372381.db2.gz CODIKRMACMYRGC-MTJSOVHGSA-N 0 0 477.321 5.386 50 30 JKEARN COc1ccc(-n2c(C)c(/C(C)=N\OCc3cccc(C#N)c3)cc2-c2ccc(F)cc2)cc1 ZINC000013286664 555372376 /nfs/dbraw/zinc/37/23/76/555372376.db2.gz OXAOMBSWCMIIAA-DXJNIWACSA-N 0 0 453.517 6.413 50 30 JKEARN COc1ccc(-n2c(C)c(/C(C)=N\OCc3cccc(F)c3)cc2-c2ccccc2)c(OC)c1 ZINC000013286672 555372466 /nfs/dbraw/zinc/37/24/66/555372466.db2.gz PRWCPZFCODMPCD-FSGOGVSDSA-N 0 0 458.533 6.550 50 30 JKEARN Oc1ccccc1-c1cc(-c2ccccc2)nc(N=NCc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000013305361 555374681 /nfs/dbraw/zinc/37/46/81/555374681.db2.gz ZEOUAURJEJLRIC-VPUKRXIYSA-N 0 0 456.374 5.658 50 30 JKEARN O=S(=O)(/N=C(\c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000013306763 555375362 /nfs/dbraw/zinc/37/53/62/555375362.db2.gz ARRTXHINCFKBQM-NVQSTNCTSA-N 0 0 495.648 5.229 50 30 JKEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)n1C1CCCCC1 ZINC000009579139 555382529 /nfs/dbraw/zinc/38/25/29/555382529.db2.gz PSTHXQKVYSVEAQ-UHFFFAOYSA-N 0 0 454.644 5.618 50 30 JKEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1C1CCCCC1 ZINC000009580589 555386238 /nfs/dbraw/zinc/38/62/38/555386238.db2.gz MXPSMZLVTDNFOT-UHFFFAOYSA-N 0 0 462.623 5.161 50 30 JKEARN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000009580757 555386812 /nfs/dbraw/zinc/38/68/12/555386812.db2.gz GBWTZPYUNFLRDQ-UHFFFAOYSA-N 0 0 458.543 5.154 50 30 JKEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2ccc(C)cc2)cc1OC ZINC000013362070 555387603 /nfs/dbraw/zinc/38/76/03/555387603.db2.gz VZIVOMNKZIZRLV-QHCPKHFHSA-N 0 0 465.553 5.895 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccc(F)cc3)nn21 ZINC000013363379 555388206 /nfs/dbraw/zinc/38/82/06/555388206.db2.gz JARBOZQOMBVJLQ-JOCHJYFZSA-N 0 0 450.539 5.130 50 30 JKEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1 ZINC000009582395 555389418 /nfs/dbraw/zinc/38/94/18/555389418.db2.gz YSQNRBIGMUMXEE-UHFFFAOYSA-N 0 0 490.397 5.557 50 30 JKEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1 ZINC000013382140 555393521 /nfs/dbraw/zinc/39/35/21/555393521.db2.gz MITNDFPDMVUFMQ-UHFFFAOYSA-N 0 0 465.578 6.417 50 30 JKEARN C[C@@H]1CCc2sc(N3C(=O)[C@H]4[C@H](C3=O)C3c5ccccc5C4c4ccccc43)c(C#N)c2C1 ZINC000013382121 555393594 /nfs/dbraw/zinc/39/35/94/555393594.db2.gz KASVCBMQFRDCIL-VUXKXNBOSA-N 0 0 450.563 5.141 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc32)c1C#N ZINC000009585493 555395104 /nfs/dbraw/zinc/39/51/04/555395104.db2.gz LHXCSCITVBJYLI-UHFFFAOYSA-N 0 0 485.491 5.311 50 30 JKEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000009588570 555401062 /nfs/dbraw/zinc/40/10/62/555401062.db2.gz XUDRHOSOHGJQLH-UHFFFAOYSA-N 0 0 465.991 5.311 50 30 JKEARN Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1 ZINC000013468295 555402229 /nfs/dbraw/zinc/40/22/29/555402229.db2.gz VRCQYPMRFPIZEW-LGJNPRDNSA-N 0 0 469.770 5.526 50 30 JKEARN O=C(N/C=N\OCc1cccc(C(F)(F)F)c1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21 ZINC000013470635 555402546 /nfs/dbraw/zinc/40/25/46/555402546.db2.gz OCQPDVAVDUSOGL-HTAPYJJXSA-N 0 0 471.435 5.025 50 30 JKEARN C=CCN(C(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1nc(-c2ccccc2)cs1 ZINC000009589409 555402715 /nfs/dbraw/zinc/40/27/15/555402715.db2.gz VXXVCKNTZQYSAF-UHFFFAOYSA-N 0 0 493.683 5.700 50 30 JKEARN CCN(CC)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2c2ccccc2)cc1 ZINC000013475659 555402794 /nfs/dbraw/zinc/40/27/94/555402794.db2.gz NSTJEVPMCRKUSG-GZCDXWOBSA-N 0 0 486.666 6.712 50 30 JKEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1Cl ZINC000013477894 555403085 /nfs/dbraw/zinc/40/30/85/555403085.db2.gz MTUSXTQPPPJMIA-IKPAITLHSA-N 0 0 458.005 6.028 50 30 JKEARN N#Cc1ccc(CN2CCCN(C(=O)c3ccc(-c4nc5ccccc5s4)s3)CC2)cc1 ZINC000009591477 555405115 /nfs/dbraw/zinc/40/51/15/555405115.db2.gz XPTGNZNYXNFXON-UHFFFAOYSA-N 0 0 458.612 5.245 50 30 JKEARN CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000009601035 555425121 /nfs/dbraw/zinc/42/51/21/555425121.db2.gz KGWWJJXUJTVNQT-UVDDSOTQSA-N 0 0 461.561 7.011 50 30 JKEARN CC[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)Nc1cc(C)on1 ZINC000009601951 555427453 /nfs/dbraw/zinc/42/74/53/555427453.db2.gz FCMRLGFCMQLCJU-CQSZACIVSA-N 0 0 452.483 5.506 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3cccc(F)c3)[nH]c(=O)c1[C@@H]2c1ccc(F)cc1 ZINC000009608859 555436585 /nfs/dbraw/zinc/43/65/85/555436585.db2.gz GBKPSZPAJMBGGK-HXUWFJFHSA-N 0 0 479.552 5.541 50 30 JKEARN N#Cc1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2c1CCCCC2 ZINC000009714789 555445000 /nfs/dbraw/zinc/44/50/00/555445000.db2.gz MDWAEBKVPLNHRX-UHFFFAOYSA-N 0 0 469.563 5.081 50 30 JKEARN N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2c1CCCCC2 ZINC000009714946 555445729 /nfs/dbraw/zinc/44/57/29/555445729.db2.gz SOHDUBQTXROVKO-UHFFFAOYSA-N 0 0 469.563 5.081 50 30 JKEARN COCCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1ccccc1 ZINC000009720637 555452533 /nfs/dbraw/zinc/45/25/33/555452533.db2.gz MHHLOSOVCABWKG-JTUXUYRKSA-N 0 0 493.541 5.504 50 30 JKEARN Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)S1 ZINC000009720662 555452603 /nfs/dbraw/zinc/45/26/03/555452603.db2.gz FMLMRNHSYJDMJD-WQRHYEAKSA-N 0 0 461.395 6.938 50 30 JKEARN CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000009624670 555457258 /nfs/dbraw/zinc/45/72/58/555457258.db2.gz IKDPVIOSESRADE-QGZVFWFLSA-N 0 0 485.675 5.340 50 30 JKEARN C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727935 555461924 /nfs/dbraw/zinc/46/19/24/555461924.db2.gz FQFCLEZSYRWJOJ-MRXNPFEDSA-N 0 0 477.659 5.525 50 30 JKEARN CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727958 555462169 /nfs/dbraw/zinc/46/21/69/555462169.db2.gz JWOGDYIVTVTJSD-INIZCTEOSA-N 0 0 465.648 5.210 50 30 JKEARN O=C(c1ccccc1)c1ccc2c(c1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@H](c1cccs1)N2 ZINC000009730650 555466300 /nfs/dbraw/zinc/46/63/00/555466300.db2.gz AANQTWKXJIIULJ-MNNSJKJDSA-N 0 0 476.601 6.959 50 30 JKEARN N#Cc1c(NC(=O)C(Cl)(Cl)Cl)n(Cc2ccco2)c(-c2ccccc2)c1-c1ccccc1 ZINC000013514352 555485083 /nfs/dbraw/zinc/48/50/83/555485083.db2.gz LFNMILDTRQGBRF-UHFFFAOYSA-N 0 0 484.770 6.644 50 30 JKEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)c1 ZINC000013525297 555487106 /nfs/dbraw/zinc/48/71/06/555487106.db2.gz IRHRPKRZWLYKOP-UHFFFAOYSA-N 0 0 451.621 5.554 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3s2)cc(OC)c1OCCOc1ccc(C)cc1 ZINC000009763163 555488342 /nfs/dbraw/zinc/48/83/42/555488342.db2.gz TVFQFBGONXWKKI-WGOQTCKBSA-N 0 0 463.559 5.526 50 30 JKEARN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(OC)cc4)[C@H]3c3ccc(C)cc3)sc2c1 ZINC000013548559 555490605 /nfs/dbraw/zinc/49/06/05/555490605.db2.gz IUQYTBUFMJYWCO-XMMPIXPASA-N 0 0 484.577 5.959 50 30 JKEARN COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000013549478 555490773 /nfs/dbraw/zinc/49/07/73/555490773.db2.gz KURBZVGKTLKIMV-QHCPKHFHSA-N 0 0 459.546 5.104 50 30 JKEARN Cc1noc2c1[C@@H](c1cccc(Br)c1)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 ZINC000013551746 555492264 /nfs/dbraw/zinc/49/22/64/555492264.db2.gz KYHPNKZXQOFJLB-YCRPNKLZSA-N 0 0 451.320 5.409 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC ZINC000013551983 555492284 /nfs/dbraw/zinc/49/22/84/555492284.db2.gz AHNKSIULKDVBCV-HSZRJFAPSA-N 0 0 476.529 5.081 50 30 JKEARN C=CCOc1ccc([C@@H]2Oc3ccc([N+](=O)[O-])cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC ZINC000013552144 555492529 /nfs/dbraw/zinc/49/25/29/555492529.db2.gz HQKBKJQTFVKDDV-GJZUVCINSA-N 0 0 491.931 6.064 50 30 JKEARN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)cc2)c1 ZINC000013553119 555493220 /nfs/dbraw/zinc/49/32/20/555493220.db2.gz QUKVNXIHUKEQLC-HHHXNRCGSA-N 0 0 497.522 6.085 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000013553072 555493257 /nfs/dbraw/zinc/49/32/57/555493257.db2.gz XFRSZQFSPLVBPC-MHZLTWQESA-N 0 0 492.531 5.661 50 30 JKEARN CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1OC ZINC000009788860 555506045 /nfs/dbraw/zinc/50/60/45/555506045.db2.gz FIFSOKZITGGIDT-OAHLLOKOSA-N 0 0 481.647 5.295 50 30 JKEARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Br)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019832347 555506071 /nfs/dbraw/zinc/50/60/71/555506071.db2.gz JEQUZSCIXCRXDF-CYFREDJKSA-N 0 0 480.402 5.762 50 30 JKEARN CN(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000013568503 555506473 /nfs/dbraw/zinc/50/64/73/555506473.db2.gz MVXAVWCZCIWJBG-WHLCRQNOSA-N 0 0 453.542 5.461 50 30 JKEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc(OC)c1OC ZINC000013568682 555507110 /nfs/dbraw/zinc/50/71/10/555507110.db2.gz OACUZFPONIGWPH-PXNSSMCTSA-N 0 0 463.574 5.014 50 30 JKEARN CCCCOc1cc(Br)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000019840427 555508685 /nfs/dbraw/zinc/50/86/85/555508685.db2.gz LYYKXBRPZGAFQP-UHFFFAOYSA-N 0 0 474.395 5.338 50 30 JKEARN COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1COc1ccccc1Br ZINC000019840962 555509043 /nfs/dbraw/zinc/50/90/43/555509043.db2.gz NLVBJMNJLIFLPX-UHFFFAOYSA-N 0 0 464.363 5.431 50 30 JKEARN Cc1sc(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccccc1Br ZINC000019841686 555509146 /nfs/dbraw/zinc/50/91/46/555509146.db2.gz KIALCQMKIILOKJ-UHFFFAOYSA-N 0 0 454.393 5.793 50 30 JKEARN COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)ccc1O ZINC000013570812 555509162 /nfs/dbraw/zinc/50/91/62/555509162.db2.gz NXZJJRIBPOQAGM-PIIWDFAUSA-N 0 0 493.563 5.559 50 30 JKEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccccc2OC)c1 ZINC000013571162 555509602 /nfs/dbraw/zinc/50/96/02/555509602.db2.gz LGZYJYAESPCYRK-QHCPKHFHSA-N 0 0 486.549 5.405 50 30 JKEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C(C)(C)C)cc2)nc1C ZINC000013571297 555509675 /nfs/dbraw/zinc/50/96/75/555509675.db2.gz NTXJAPQXWBXOPQ-HXUWFJFHSA-N 0 0 490.581 5.319 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1ccc(Br)cc1 ZINC000019848672 555510222 /nfs/dbraw/zinc/51/02/22/555510222.db2.gz FRWBIXHXZYUUFA-IVZQSRNASA-N 0 0 486.793 5.637 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1 ZINC000019848579 555510225 /nfs/dbraw/zinc/51/02/25/555510225.db2.gz CNKBYHRCTIVFQD-QHCPKHFHSA-N 0 0 456.369 5.747 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000019848689 555510512 /nfs/dbraw/zinc/51/05/12/555510512.db2.gz QTVNKHXYXXBCII-XMMPIXPASA-N 0 0 465.977 5.566 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3F)n1Cc1ccccc1)CCC2 ZINC000009793143 555511314 /nfs/dbraw/zinc/51/13/14/555511314.db2.gz ZSIRKSLGCVZODL-UHFFFAOYSA-N 0 0 489.601 5.285 50 30 JKEARN COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1-c1ccccc1 ZINC000009793163 555511351 /nfs/dbraw/zinc/51/13/51/555511351.db2.gz YVTAKPFMVPCWIA-UHFFFAOYSA-N 0 0 487.610 5.096 50 30 JKEARN COc1cccc(-c2cc(-c3ccccc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)c1OC ZINC000013573845 555512104 /nfs/dbraw/zinc/51/21/04/555512104.db2.gz WNNOHAGDDBIXTF-UHFFFAOYSA-N 0 0 497.532 6.176 50 30 JKEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019854125 555512141 /nfs/dbraw/zinc/51/21/41/555512141.db2.gz WXBYEKIDGNAOMG-RXFWQSSRSA-N 0 0 453.517 5.221 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 ZINC000013573888 555512477 /nfs/dbraw/zinc/51/24/77/555512477.db2.gz NAUSHFTXEUCRMY-UHFFFAOYSA-N 0 0 481.533 6.476 50 30 JKEARN N#Cc1c(Sc2ccc([N+](=O)[O-])cc2C=O)nc(-c2ccccc2)cc1-c1cccc(F)c1 ZINC000013573974 555512504 /nfs/dbraw/zinc/51/25/04/555512504.db2.gz KLRDRUWDLVKGEF-UHFFFAOYSA-N 0 0 455.470 6.298 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3F)c(C#N)c(Sc3ccc([N+](=O)[O-])cc3C=O)n2)cc1 ZINC000013574102 555512769 /nfs/dbraw/zinc/51/27/69/555512769.db2.gz FNHVRHKFMUUKOE-UHFFFAOYSA-N 0 0 485.496 6.307 50 30 JKEARN Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1 ZINC000013574728 555513108 /nfs/dbraw/zinc/51/31/08/555513108.db2.gz DHWNQEWFPMHUJD-CMDGGOBGSA-N 0 0 487.528 6.416 50 30 JKEARN CC(C)=Cc1ccc2c(N)c(C(=O)Nc3ccc(C(=O)/C=C/c4cccs4)cc3)sc2n1 ZINC000013574772 555513401 /nfs/dbraw/zinc/51/34/01/555513401.db2.gz NIJJHJYCFUQOHQ-ZRDIBKRKSA-N 0 0 459.596 6.512 50 30 JKEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)cc1 ZINC000013575677 555514220 /nfs/dbraw/zinc/51/42/20/555514220.db2.gz QIPDDDRGWACDRG-UHFFFAOYSA-N 0 0 458.930 6.704 50 30 JKEARN N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)nc1Sc1ncccc1[N+](=O)[O-] ZINC000013575681 555514303 /nfs/dbraw/zinc/51/43/03/555514303.db2.gz QDGVLGVWEIAKDP-UHFFFAOYSA-N 0 0 478.455 6.760 50 30 JKEARN COc1ccc(-c2cc(-c3cccc(F)c3)c(C#N)c(Sc3ncccc3[N+](=O)[O-])n2)cc1 ZINC000013575926 555514973 /nfs/dbraw/zinc/51/49/73/555514973.db2.gz WIPKCVLHZSZSRU-UHFFFAOYSA-N 0 0 458.474 5.889 50 30 JKEARN COc1cccc(-c2cc(-c3ccccc3)nc(Sc3ncccc3[N+](=O)[O-])c2C#N)c1OC ZINC000013575961 555514995 /nfs/dbraw/zinc/51/49/95/555514995.db2.gz RBRHBOPOPPTOIL-UHFFFAOYSA-N 0 0 470.510 5.759 50 30 JKEARN N#Cc1c(NC(=O)/C=C/C(=O)Nc2ccc3cc[nH]c3c2)sc2c1CC[C@@H](c1ccccc1)C2 ZINC000013577300 555517081 /nfs/dbraw/zinc/51/70/81/555517081.db2.gz ZMJROMVOCHUOEG-GNISGLHKSA-N 0 0 466.566 5.507 50 30 JKEARN N#Cc1c(NC(=O)/C=C/C(=O)Nc2ccc3cc[nH]c3c2)sc2c1CC[C@H](c1ccccc1)C2 ZINC000013577299 555517087 /nfs/dbraw/zinc/51/70/87/555517087.db2.gz ZMJROMVOCHUOEG-VYENPZKTSA-N 0 0 466.566 5.507 50 30 JKEARN COc1ccc(-c2ccc(C#N)c(SC(C)(C)C(=O)Nc3cccc(Cl)c3Cl)n2)cc1 ZINC000013578797 555517405 /nfs/dbraw/zinc/51/74/05/555517405.db2.gz QIRMGDGQEIOHAO-UHFFFAOYSA-N 0 0 472.397 6.445 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2ccsc2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000019857862 555518888 /nfs/dbraw/zinc/51/88/88/555518888.db2.gz GMVYUDPNCWMCIV-ZLGUVYLKSA-N 0 0 499.654 5.304 50 30 JKEARN CCCC1=C(C(=O)OCC)[C@H](c2cccs2)C2=C(C[C@@H](c3cccs3)[C@@H](C(=O)OCC)C2=O)N1 ZINC000019857855 555518924 /nfs/dbraw/zinc/51/89/24/555518924.db2.gz RHMGQKDHCDYNTO-UYGSHGSRSA-N 0 0 499.654 5.304 50 30 JKEARN N#CCCN1C(=O)COc2ccc(-c3cc(-c4ccc(F)cc4)cc(-c4ccc(F)cc4)n3)cc21 ZINC000019862876 555520755 /nfs/dbraw/zinc/52/07/55/555520755.db2.gz MPBYSTWSFPFGLN-UHFFFAOYSA-N 0 0 467.475 6.000 50 30 JKEARN N#CCCN1C(=O)COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc5c(c4)OCCO5)n3)cc21 ZINC000019864079 555521124 /nfs/dbraw/zinc/52/11/24/555521124.db2.gz HBYBICGAPJKCEG-UHFFFAOYSA-N 0 0 489.531 5.493 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)C(=O)NC1=S ZINC000019877720 555524469 /nfs/dbraw/zinc/52/44/69/555524469.db2.gz FPMCOMREZHGUMD-VULFUBBASA-N 0 0 499.680 5.375 50 30 JKEARN COc1cc2c(cc1OC)C1=C[C@@H](c3ccc(C(C)(C)C)cc3)C3=C(CC(C)(C)CC3=O)N1CC2 ZINC000013591091 555525464 /nfs/dbraw/zinc/52/54/64/555525464.db2.gz XLRCXNYMFFLEMA-QHCPKHFHSA-N 0 0 471.641 6.641 50 30 JKEARN O=C(C=C1NCCc2cc3c(cc21)OCCCO3)c1cc(-c2cccs2)nc2ccccc21 ZINC000013591393 555525735 /nfs/dbraw/zinc/52/57/35/555525735.db2.gz NKLLELNONKUSEH-JWGURIENSA-N 0 0 454.551 5.494 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(Cl)c1O ZINC000019880998 555526266 /nfs/dbraw/zinc/52/62/66/555526266.db2.gz KUQWWJYTNKBYGY-OSPHWJPCSA-N 0 0 481.976 5.367 50 30 JKEARN COc1ccc(OC)c([C@@H]2N=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000019890906 555530213 /nfs/dbraw/zinc/53/02/13/555530213.db2.gz PSYKUQJDMPDXNT-QFIPXVFZSA-N 0 0 462.575 5.069 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 ZINC000019892411 555530958 /nfs/dbraw/zinc/53/09/58/555530958.db2.gz RXCFHWNLYBTDER-COYUYZSTSA-N 0 0 493.575 5.546 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(F)c1 ZINC000019892319 555531025 /nfs/dbraw/zinc/53/10/25/555531025.db2.gz ATMLVPNWUXFMOK-DCFHFQCYSA-N 0 0 493.575 5.548 50 30 JKEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 ZINC000019892426 555531039 /nfs/dbraw/zinc/53/10/39/555531039.db2.gz YEUQHJQORBHYFU-RBISFHTESA-N 0 0 489.612 5.717 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 ZINC000019892415 555531055 /nfs/dbraw/zinc/53/10/55/555531055.db2.gz RXCFHWNLYBTDER-ZQDHAPQSSA-N 0 0 493.575 5.546 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1N[C@@H](c1cccs1)C[C@@H]3C(F)(F)F)CCC2 ZINC000013608519 555532121 /nfs/dbraw/zinc/53/21/21/555532121.db2.gz MSKHSGVVZHAYFA-CZUORRHYSA-N 0 0 463.510 5.279 50 30 JKEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000019898808 555534450 /nfs/dbraw/zinc/53/44/50/555534450.db2.gz FYGUCFLMSLLQTR-SANMLTNESA-N 0 0 462.505 5.652 50 30 JKEARN O=S(=O)(O[C@@H]1CCC2c3ccccc3C1c1ccccc12)c1ccc(Br)cc1 ZINC000019911112 555537782 /nfs/dbraw/zinc/53/77/82/555537782.db2.gz SLWFBFBEZMIYNP-RUDSSYLZSA-N 0 0 455.373 5.594 50 30 JKEARN N#Cc1c2nc3ccccc3n2c(N2CCN(Cc3ccccc3Cl)CC2)cc1-c1ccccc1 ZINC000019911727 555538059 /nfs/dbraw/zinc/53/80/59/555538059.db2.gz BCVWCEXFQHMVIJ-UHFFFAOYSA-N 0 0 477.999 6.002 50 30 JKEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)oc2c1 ZINC000013624974 555538689 /nfs/dbraw/zinc/53/86/89/555538689.db2.gz YWXQMIAUANDCDD-UHFFFAOYSA-N 0 0 496.003 5.153 50 30 JKEARN CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000009840628 555543510 /nfs/dbraw/zinc/54/35/10/555543510.db2.gz HHRHQRRDXIJACJ-UHFFFAOYSA-N 0 0 496.621 5.844 50 30 JKEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3cccs3)nc3onc(-c4ccccc4)c31)CCC2 ZINC000013641212 555547551 /nfs/dbraw/zinc/54/75/51/555547551.db2.gz GQMPWATWISUSFY-UHFFFAOYSA-N 0 0 468.563 6.292 50 30 JKEARN O[C@@]1(C(F)(F)F)CC(c2ccc(F)cc2)=NN1c1nc(-c2cccs2)cc(C(F)(F)F)n1 ZINC000013643045 555548394 /nfs/dbraw/zinc/54/83/94/555548394.db2.gz ZDEJHWIURVMLMQ-QGZVFWFLSA-N 0 0 476.377 5.228 50 30 JKEARN Cc1cc(C)cc(NC(=O)CSc2nc(C(F)(F)F)c(C(=O)c3cccs3)cc2C#N)c1 ZINC000013653879 555554395 /nfs/dbraw/zinc/55/43/95/555554395.db2.gz SSVPDQXLYLMVPO-UHFFFAOYSA-N 0 0 475.517 5.612 50 30 JKEARN O=C1c2ccc(OCc3ccc(Cl)cc3)cc2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000013653943 555554417 /nfs/dbraw/zinc/55/44/17/555554417.db2.gz VGVISDDAGWWEAX-AFPJDJCSSA-N 0 0 499.744 6.164 50 30 JKEARN Cc1cc([O-])c(C[N@H+]2C[C@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 ZINC000013654754 555554655 /nfs/dbraw/zinc/55/46/55/555554655.db2.gz CTESZPLXFKTHCM-ZSDIVRTKSA-N 0 0 496.401 6.303 50 30 JKEARN COc1ccc(-c2csc(C3=C(N)N(CC(c4ccccc4)c4ccccc4)CC3=O)n2)cc1 ZINC000013655213 555554669 /nfs/dbraw/zinc/55/46/69/555554669.db2.gz XRAURLJDABFFSP-UHFFFAOYSA-N 0 0 467.594 5.163 50 30 JKEARN COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000013658732 555555501 /nfs/dbraw/zinc/55/55/01/555555501.db2.gz WZHZCBATQGWVQQ-WOJGMQOQSA-N 0 0 454.309 5.926 50 30 JKEARN CC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1 ZINC000013659382 555555979 /nfs/dbraw/zinc/55/59/79/555555979.db2.gz KINZBXQWHOAPKN-GNVQSUKOSA-N 0 0 455.587 5.468 50 30 JKEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 ZINC000013660600 555556217 /nfs/dbraw/zinc/55/62/17/555556217.db2.gz IBUBUZYPCCJPOR-PQHDRGKASA-N 0 0 459.571 5.640 50 30 JKEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccc4F)o3)sc2C1 ZINC000009877293 555562191 /nfs/dbraw/zinc/56/21/91/555562191.db2.gz GELUZQBUFLQUQP-ZDUSSCGKSA-N 0 0 470.595 5.691 50 30 JKEARN COc1ccc(-c2c(C#N)c(SCc3ccccc3)nc3c2C(=O)CC(C)(C)C3)cc1OC ZINC000009971045 555568607 /nfs/dbraw/zinc/56/86/07/555568607.db2.gz OLFSQKHGKSIPRZ-UHFFFAOYSA-N 0 0 458.583 6.085 50 30 JKEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)c1ccccc1F ZINC000013681018 555573839 /nfs/dbraw/zinc/57/38/39/555573839.db2.gz IEBPWDQJWKYXGG-NKVSQWTQSA-N 0 0 497.272 5.290 50 30 JKEARN COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000019972810 555574301 /nfs/dbraw/zinc/57/43/01/555574301.db2.gz MQXIUKWKGRQJLW-VWLOTQADSA-N 0 0 461.558 5.051 50 30 JKEARN COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000019972797 555574333 /nfs/dbraw/zinc/57/43/33/555574333.db2.gz QIWBJYWIZPRIQA-DFBJGRDBSA-N 0 0 491.609 5.382 50 30 JKEARN C[C@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4cc(Br)ccc4o2)O3)C1 ZINC000013681775 555574894 /nfs/dbraw/zinc/57/48/94/555574894.db2.gz QFVXMVUGSDWAHF-YTWQSXOVSA-N 0 0 468.347 5.749 50 30 JKEARN O=C1c2ccc(OCc3c(F)cccc3Cl)cc2O/C1=C\c1cc(Cl)cc2c1OCOC2 ZINC000013681903 555575271 /nfs/dbraw/zinc/57/52/71/555575271.db2.gz CNIMJOSVFNJICF-UYOCIXKTSA-N 0 0 473.283 6.194 50 30 JKEARN COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3F)S/C2=N\c2ccccc2F)cc1 ZINC000013686536 555579961 /nfs/dbraw/zinc/57/99/61/555579961.db2.gz NKRUAXKJMWFMTE-YRUIYKTESA-N 0 0 481.524 5.134 50 30 JKEARN COc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)s2)cc1 ZINC000009983455 555582752 /nfs/dbraw/zinc/58/27/52/555582752.db2.gz MRNFYLNKXKFBBI-UHFFFAOYSA-N 0 0 471.633 5.223 50 30 JKEARN O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(C(F)(F)F)cc2)S1 ZINC000013689399 555582949 /nfs/dbraw/zinc/58/29/49/555582949.db2.gz DMNBJHJUQPOGKV-PLHZELPKSA-N 0 0 483.515 5.866 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(S(=O)(=O)Cc3ccc(Cl)cc3)n2)cc1 ZINC000009993075 555587569 /nfs/dbraw/zinc/58/75/69/555587569.db2.gz VMPCQONWWODESG-UHFFFAOYSA-N 0 0 474.969 5.923 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[S@@](=O)Cc1ccc(Cl)cc1 ZINC000009993023 555587662 /nfs/dbraw/zinc/58/76/62/555587662.db2.gz FRJIXBXCVHWXRZ-JGCGQSQUSA-N 0 0 475.038 6.939 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[S@](=O)Cc3ccccc3)n2)cc1 ZINC000009993048 555587666 /nfs/dbraw/zinc/58/76/66/555587666.db2.gz HKRUWCKPCYOERA-YTTGMZPUSA-N 0 0 454.620 6.594 50 30 JKEARN CCCC[S@](=O)C[C@H](O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000009993167 555587841 /nfs/dbraw/zinc/58/78/41/555587841.db2.gz GIMPLGQWWGYBJS-APYJYERMSA-N 0 0 464.656 5.598 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@H](O)C[S@@](=O)Cc1ccccc1 ZINC000009993153 555587882 /nfs/dbraw/zinc/58/78/82/555587882.db2.gz DCJMZCSYKUGBGE-YUYWZBKDSA-N 0 0 484.646 5.689 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@@H](O)C[S@](=O)Cc1ccccc1 ZINC000009993146 555587922 /nfs/dbraw/zinc/58/79/22/555587922.db2.gz DCJMZCSYKUGBGE-ZWVRTZEQSA-N 0 0 484.646 5.689 50 30 JKEARN CS[C@@H]1CCCC[C@]1(O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000009993192 555588084 /nfs/dbraw/zinc/58/80/84/555588084.db2.gz JLLZEXXAUYILGH-VPUSJEBWSA-N 0 0 460.668 6.725 50 30 JKEARN CS[C@H]1CCCC[C@]1(O)CSc1nc(-c2ccc(C)cc2)cc(-c2ccccc2)c1C#N ZINC000009993187 555588155 /nfs/dbraw/zinc/58/81/55/555588155.db2.gz JLLZEXXAUYILGH-BDYUSTAISA-N 0 0 460.668 6.725 50 30 JKEARN N#Cc1ccc(-c2csc(NC(=O)c3cc(Br)c(Br)s3)n2)cc1 ZINC000009996189 555589520 /nfs/dbraw/zinc/58/95/20/555589520.db2.gz RRACJNYKXVYXBO-UHFFFAOYSA-N 0 0 469.183 5.521 50 30 JKEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000013713270 555590875 /nfs/dbraw/zinc/59/08/75/555590875.db2.gz LZAXTCIZFXAXBS-FDAWAROLSA-N 0 0 470.621 5.657 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1cccc(Br)c1 ZINC000010034832 555601618 /nfs/dbraw/zinc/60/16/18/555601618.db2.gz CURFHSAVOKXEPS-UHFFFAOYSA-N 0 0 452.329 5.512 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1cccc(I)c1 ZINC000010034836 555601922 /nfs/dbraw/zinc/60/19/22/555601922.db2.gz BOTQJODWQXUBNN-UHFFFAOYSA-N 0 0 499.329 5.354 50 30 JKEARN CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020028462 555603836 /nfs/dbraw/zinc/60/38/36/555603836.db2.gz SASCIIOBTMOUHV-UHFFFAOYSA-N 0 0 472.025 6.111 50 30 JKEARN COc1ccc2oc(=O)c(-c3csc(N=NCc4ccc(Br)cc4)n3)cc2c1 ZINC000013739216 555606371 /nfs/dbraw/zinc/60/63/71/555606371.db2.gz BAOARUDBUCOZJU-LSHDLFTRSA-N 0 0 456.321 5.134 50 30 JKEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc(-c3ccccc3)c2CO1 ZINC000013738986 555606376 /nfs/dbraw/zinc/60/63/76/555606376.db2.gz ANWAGBHMLQISGA-UHFFFAOYSA-N 0 0 487.003 5.087 50 30 JKEARN COc1ccc(CN=Nc2nc(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)c(OC)c1 ZINC000013756943 555610909 /nfs/dbraw/zinc/61/09/09/555610909.db2.gz FKWQWHQMMWMKAP-LGJNPRDNSA-N 0 0 453.329 6.067 50 30 JKEARN CCCCCCOc1ccc(/C(CCCC/C(=N\O)c2ccc(OCCCCCC)cc2)=N/O)cc1 ZINC000013765157 555612840 /nfs/dbraw/zinc/61/28/40/555612840.db2.gz ITWDOTQLTOQBMZ-JWTBXLROSA-N 0 0 496.692 8.222 50 30 JKEARN O=c1c2c(nc(N/N=C/c3ccccc3)n1-c1ccccc1)-c1ccccc1CC21CCCCC1 ZINC000013764326 555612901 /nfs/dbraw/zinc/61/29/01/555612901.db2.gz ZRSVELVUPPCNHG-NJZRLIGZSA-N 0 0 460.581 6.104 50 30 JKEARN N#CC(C#N)=c1cc2c(c3ccccc31)=N[C@]13CCCC[C@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23 ZINC000013763880 555612917 /nfs/dbraw/zinc/61/29/17/555612917.db2.gz SOSSTXKLKWXPIT-RRURFNPQSA-N 0 0 490.610 6.202 50 30 JKEARN C/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccccc1)c1ccccc1 ZINC000013770144 555614354 /nfs/dbraw/zinc/61/43/54/555614354.db2.gz KKXGYSQBXRLJOR-RINMNROASA-N 0 0 493.567 5.233 50 30 JKEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)c1 ZINC000013786048 555618825 /nfs/dbraw/zinc/61/88/25/555618825.db2.gz QMECHBGXCXYHLL-NDENLUEZSA-N 0 0 453.361 6.218 50 30 JKEARN Cc1cccc(/N=C(\Nc2cccc(C)c2)S[C@@H]2SC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000013787751 555619763 /nfs/dbraw/zinc/61/97/63/555619763.db2.gz YSNVIDXPYONMIL-HSZRJFAPSA-N 0 0 461.612 6.671 50 30 JKEARN COc1ccc(-n2c(=O)c3c(nc2N/N=C/c2ccccc2)-c2ccccc2CC32CCCCC2)cc1 ZINC000013799301 555620481 /nfs/dbraw/zinc/62/04/81/555620481.db2.gz UHSMHYOEBIBMHA-RUMWWMSVSA-N 0 0 490.607 6.112 50 30 JKEARN COc1cc(/C=C2\Sc3ccccc3C2=O)c(Br)cc1OCc1ccc(C)cc1 ZINC000013800142 555621119 /nfs/dbraw/zinc/62/11/19/555621119.db2.gz SAAFTKILLVGELC-FMCGGJTJSA-N 0 0 467.384 6.675 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000020058108 555621854 /nfs/dbraw/zinc/62/18/54/555621854.db2.gz VBYYTFZTUAOOMF-DCFHFQCYSA-N 0 0 457.570 5.543 50 30 JKEARN COc1cccc(-n2c(=O)c3c(nc2N/N=C/c2ccncc2)-c2ccccc2CC32CCCCC2)c1 ZINC000013809923 555624834 /nfs/dbraw/zinc/62/48/34/555624834.db2.gz NCLIRYWDMUIYML-UZWMFBFFSA-N 0 0 491.595 5.507 50 30 JKEARN N#CC1(C#N)[C@@H]2C=Cc3c4ccccc4ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000020075060 555628446 /nfs/dbraw/zinc/62/84/46/555628446.db2.gz NBXGQRIPRMATFE-OYUWMTPXSA-N 0 0 457.558 6.186 50 30 JKEARN C[C@H]1CC2=C(C[C@@H]1/C=N/n1cnc3c4cc(Br)ccc4[nH]c3c1=O)C(C)(C)CCC2 ZINC000013811690 555628753 /nfs/dbraw/zinc/62/87/53/555628753.db2.gz VAZLUDCPUSTMNI-GKHJIAMPSA-N 0 0 467.411 6.027 50 30 JKEARN O=C(/C=C/c1cc(Br)cc2c1OCOC2)c1ccccc1OCc1ccccc1 ZINC000013814738 555629012 /nfs/dbraw/zinc/62/90/12/555629012.db2.gz CUHSIDZBMQFWDJ-ZHACJKMWSA-N 0 0 451.316 5.791 50 30 JKEARN CCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 ZINC000013843177 555632419 /nfs/dbraw/zinc/63/24/19/555632419.db2.gz OJEQGIGTKVESKL-MRXNPFEDSA-N 0 0 455.649 5.686 50 30 JKEARN CC1(C)Cc2c(C#N)c(N(Cc3ccccc3)C(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000020100219 555633546 /nfs/dbraw/zinc/63/35/46/555633546.db2.gz MLMGSMNQSWBWFH-UHFFFAOYSA-N 0 0 461.612 5.193 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1[C@@H](C)Oc1ccc(C)c(C)c1 ZINC000013867854 555637035 /nfs/dbraw/zinc/63/70/35/555637035.db2.gz WHSHRIINRHPRJA-MRXNPFEDSA-N 0 0 458.534 5.230 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC(=O)c2ccc(F)cc2)cc1 ZINC000013880293 555638771 /nfs/dbraw/zinc/63/87/71/555638771.db2.gz WMGYJTIFRWSGTM-UHFFFAOYSA-N 0 0 488.555 6.445 50 30 JKEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1 ZINC000013880977 555639446 /nfs/dbraw/zinc/63/94/46/555639446.db2.gz JVWYYHXDAJCGPH-JVWAILMASA-N 0 0 492.604 6.160 50 30 JKEARN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Sc4ccc(Cl)cc4)o3)S2)cc1 ZINC000013881425 555639895 /nfs/dbraw/zinc/63/98/95/555639895.db2.gz FQXRJTOIMXCACS-CPNJWEJPSA-N 0 0 456.976 6.375 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000013882159 555640602 /nfs/dbraw/zinc/64/06/02/555640602.db2.gz XFOLZUDWTFIFFS-RUZDIDTESA-N 0 0 490.556 5.259 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3ccccc3)c(OC)c2)SC1=S ZINC000013893282 555641104 /nfs/dbraw/zinc/64/11/04/555641104.db2.gz AUMCQOUMXUCCFW-RGEXLXHISA-N 0 0 461.992 5.194 50 30 JKEARN COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)ccc1O ZINC000013894447 555642221 /nfs/dbraw/zinc/64/22/21/555642221.db2.gz IZMJMSISBQSBDC-GBYSFBBLSA-N 0 0 462.615 6.616 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000013895743 555643159 /nfs/dbraw/zinc/64/31/59/555643159.db2.gz LQCCYCQZUQTNII-MFOYZWKCSA-N 0 0 466.342 5.251 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 ZINC000020109662 555645500 /nfs/dbraw/zinc/64/55/00/555645500.db2.gz LMZGTKSIJNHFDR-FNZWTVRRSA-N 0 0 471.578 5.559 50 30 JKEARN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc(OC)c1OC ZINC000013923846 555647611 /nfs/dbraw/zinc/64/76/11/555647611.db2.gz PQLXSVHOAKDYQW-VKGTZQKMSA-N 0 0 470.569 6.000 50 30 JKEARN COc1c2c(cc3c1[C@H](CC(=O)/C=C/C=C(/C)CCC1=C(C)CCCC1(C)C)N(C)CC3)OCO2 ZINC000020111951 555649058 /nfs/dbraw/zinc/64/90/58/555649058.db2.gz MURVJQSDIIPTEC-ZYOIWULOSA-N 0 0 479.661 6.721 50 30 biogenic JKEARN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCCOc3cc(C)cc(C)c3)c(OC)c2)SC1=S ZINC000013940135 555650209 /nfs/dbraw/zinc/65/02/09/555650209.db2.gz LTYDKYPZFWCPJV-STZFKDTASA-N 0 0 490.046 5.810 50 30 JKEARN C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2cccc(C)c2)SC1=S ZINC000013940375 555650898 /nfs/dbraw/zinc/65/08/98/555650898.db2.gz LMZJIPIZHLQCEJ-ZHZULCJRSA-N 0 0 490.444 5.603 50 30 JKEARN C=CCN1C(=O)/C(=C/c2ccccc2OCCCOc2ccc([C@@H](C)CC)cc2)SC1=S ZINC000013940702 555651788 /nfs/dbraw/zinc/65/17/88/555651788.db2.gz ZEMFYALEZJYRKU-NWUSPQHDSA-N 0 0 467.656 6.435 50 30 JKEARN Cc1ccc(/N=C2/S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N2C)cc1C ZINC000013941031 555652465 /nfs/dbraw/zinc/65/24/65/555652465.db2.gz NENLNBJVGIICIW-WXCADJMWSA-N 0 0 457.382 7.104 50 30 JKEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000013941892 555652613 /nfs/dbraw/zinc/65/26/13/555652613.db2.gz YOAPOTCOWBBICC-SBGXGKRISA-N 0 0 461.562 5.337 50 30 JKEARN CCOc1ccc(/C=C2\CC(CC)C/C(=C\c3ccc(OCC)c(OC)c3)C2=O)cc1OC ZINC000020115499 555653333 /nfs/dbraw/zinc/65/33/33/555653333.db2.gz RWXSMAFUMFOUKQ-QAOSGDJLSA-N 0 0 450.575 6.357 50 30 JKEARN O=C1CCCC2=Nc3nc(SCc4ccc(F)cc4Cl)nn3[C@H](c3ccc(Cl)cc3)C12 ZINC000020134177 555658492 /nfs/dbraw/zinc/65/84/92/555658492.db2.gz KZPPATOINSGGKD-HXUWFJFHSA-N 0 0 475.376 6.038 50 30 JKEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020134352 555658709 /nfs/dbraw/zinc/65/87/09/555658709.db2.gz ZYIDSFDOEYXOJY-QGZVFWFLSA-N 0 0 488.451 5.625 50 30 JKEARN CN(C)c1ccc([C@H]2c3c([nH]nc3-c3ccc([N+](=O)[O-])cc3)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020134896 555659323 /nfs/dbraw/zinc/65/93/23/555659323.db2.gz CYUYPSQMSFPWAG-OAQYLSRUSA-N 0 0 457.534 5.252 50 30 JKEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3cccc(F)c3)nn21 ZINC000020135543 555660100 /nfs/dbraw/zinc/66/01/00/555660100.db2.gz FVJRKMSMJTXXQF-JOCHJYFZSA-N 0 0 450.539 5.130 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020146425 555664800 /nfs/dbraw/zinc/66/48/00/555664800.db2.gz MILXDAKWVSPOIY-AMBFMVRQSA-N 0 0 484.423 6.697 50 30 JKEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 ZINC000020146190 555664803 /nfs/dbraw/zinc/66/48/03/555664803.db2.gz MFADGQGQJIZEDY-MZNJEOGPSA-N 0 0 478.570 5.504 50 30 JKEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(F)cc2)CC1 ZINC000020150033 555666006 /nfs/dbraw/zinc/66/60/06/555666006.db2.gz BXSWBIGJKAAGKP-UHFFFAOYSA-N 0 0 455.581 5.472 50 30 JKEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(C3CCCCC3)cc1)sc1c2CCCC1 ZINC000013984316 555666549 /nfs/dbraw/zinc/66/65/49/555666549.db2.gz ZQLBMTYELYDFFE-UHFFFAOYSA-N 0 0 478.683 6.546 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc([N+](=O)[O-])ccc1Sc1ccccn1 ZINC000014007346 555668553 /nfs/dbraw/zinc/66/85/53/555668553.db2.gz JTNLMDMKXMEQGO-RUZDIDTESA-N 0 0 472.570 6.363 50 30 JKEARN CCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4Cl)cc3)S2)cc1 ZINC000014008782 555668930 /nfs/dbraw/zinc/66/89/30/555668930.db2.gz SLKHXCFOWDEAMT-YDZHTSKRSA-N 0 0 483.420 7.026 50 30 JKEARN C=CCSC1=N/C(=C/c2ccc(OCC)c(OC)c2)C(=O)N1c1ccc(OC)c(Cl)c1 ZINC000020152150 555669735 /nfs/dbraw/zinc/66/97/35/555669735.db2.gz HTKMXPMQQBIGQK-LDADJPATSA-N 0 0 458.967 5.419 50 30 JKEARN C=CCn1c(COc2ccccc2Cl)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1 ZINC000020161325 555677285 /nfs/dbraw/zinc/67/72/85/555677285.db2.gz GBOPQVOOUXISER-UHFFFAOYSA-N 0 0 499.017 5.841 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nnc1-c1ccc(OC2CCCC2)cc1 ZINC000020161263 555677362 /nfs/dbraw/zinc/67/73/62/555677362.db2.gz YZGBNSIDENLUEU-UHFFFAOYSA-N 0 0 484.625 6.337 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000014069001 555677770 /nfs/dbraw/zinc/67/77/70/555677770.db2.gz WSCQTYAOKOMCEY-DFBJGRDBSA-N 0 0 498.608 5.763 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc2ccccc21 ZINC000020169286 555680171 /nfs/dbraw/zinc/68/01/71/555680171.db2.gz IJRRXWWZKHJGHW-IFCAXNDLSA-N 0 0 465.593 6.543 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(OCCCC)cc1 ZINC000014087049 555684721 /nfs/dbraw/zinc/68/47/21/555684721.db2.gz GUDZOZVOLRJNRY-UHFFFAOYSA-N 0 0 466.607 5.440 50 30 JKEARN CCc1c(C)sc(/N=C/c2ccc(OCc3ccccc3)cc2)c1C(=O)NC1CCCCC1 ZINC000020191373 555692349 /nfs/dbraw/zinc/69/23/49/555692349.db2.gz DXHHXSCCFSRXBO-RDRPBHBLSA-N 0 0 460.643 7.011 50 30 JKEARN CN(CC(=O)Nc1ccccc1C#N)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 ZINC000014124635 555696280 /nfs/dbraw/zinc/69/62/80/555696280.db2.gz DLIZUENHTCFWGP-UHFFFAOYSA-N 0 0 469.976 5.194 50 30 JKEARN Cc1cccc(/N=C/[C@@H]2[C@@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c2cccc(C)c2C)c1C ZINC000020213687 555708015 /nfs/dbraw/zinc/70/80/15/555708015.db2.gz GHQLUYBLHIMVDW-LAEJIHLVSA-N 0 0 467.396 6.792 50 30 JKEARN O=C(Nc1cccc(C(F)(F)F)c1)ON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020219072 555713065 /nfs/dbraw/zinc/71/30/65/555713065.db2.gz FGEQFGUBZFZYMN-UHFFFAOYSA-N 0 0 480.796 5.978 50 30 JKEARN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1SCc1ccc(C#N)cc1 ZINC000014158104 555715482 /nfs/dbraw/zinc/71/54/82/555715482.db2.gz YIEUPIVKINMDPY-UHFFFAOYSA-N 0 0 466.610 5.642 50 30 JKEARN COc1cc(/C(O)=N/c2c(=O)oc3ccccc3c2NCc2ccccc2)cc(OC)c1OC ZINC000020228273 555718785 /nfs/dbraw/zinc/71/87/85/555718785.db2.gz XULZXVCOSREQLV-UHFFFAOYSA-N 0 0 460.486 5.067 50 30 JKEARN Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000014186409 555728016 /nfs/dbraw/zinc/72/80/16/555728016.db2.gz WPFMIYCDDSJTMZ-UHFFFAOYSA-N 0 0 455.008 5.648 50 30 JKEARN COc1ccc(Br)cc1C=NNc1nnc(SCc2cccc(Br)c2)[nH]1 ZINC000020258396 555744119 /nfs/dbraw/zinc/74/41/19/555744119.db2.gz YSQGTDLCZOTQHU-AWQFTUOYSA-N 0 0 497.216 5.077 50 30 JKEARN CC(N=Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(OCc2ccccc2)cc1 ZINC000014257476 555757069 /nfs/dbraw/zinc/75/70/69/555757069.db2.gz UFPABLBSHSRSGI-WPWMEQJKSA-N 0 0 478.415 6.988 50 30 JKEARN COc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2 ZINC000020322838 555771032 /nfs/dbraw/zinc/77/10/32/555771032.db2.gz FIRGYOSBDYNSBK-MNNSJKJDSA-N 0 0 497.566 5.939 50 30 JKEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2cccs2)cc1 ZINC000020322882 555771083 /nfs/dbraw/zinc/77/10/83/555771083.db2.gz BKLBOQKPGQUKTD-WXTAPIANSA-N 0 0 475.566 5.455 50 30 JKEARN Cc1ccccc1CSc1nc2n(n1)[C@H](c1cccc(Br)c1)C1C(=O)CCCC1=N2 ZINC000020327919 555774246 /nfs/dbraw/zinc/77/42/46/555774246.db2.gz LKGALQXRXOGREM-OAQYLSRUSA-N 0 0 481.419 5.663 50 30 JKEARN Cc1cc(C)c(-c2c(C#N)c(N)nc3c2CCCC3)cc1COc1ccc(Br)cc1 ZINC000020344624 555778787 /nfs/dbraw/zinc/77/87/87/555778787.db2.gz ZMRYIYWUZYUTMC-UHFFFAOYSA-N 0 0 462.391 6.040 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)NC1CCCC1 ZINC000014357948 555797264 /nfs/dbraw/zinc/79/72/64/555797264.db2.gz PJKDJJDIESBXBO-IBGZPJMESA-N 0 0 462.619 5.250 50 30 JKEARN COc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000014358691 555797840 /nfs/dbraw/zinc/79/78/40/555797840.db2.gz MWGHHFWRJSMOHR-LJQANCHMSA-N 0 0 490.581 5.016 50 30 JKEARN N#Cc1ccccc1CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000014359779 555798356 /nfs/dbraw/zinc/79/83/56/555798356.db2.gz BARGHYFSGQHBJA-UHFFFAOYSA-N 0 0 495.866 5.534 50 30 JKEARN COc1cccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c1 ZINC000021946936 555857445 /nfs/dbraw/zinc/85/74/45/555857445.db2.gz ZTNSWQZMWRWBBY-BBYDPALLSA-N 0 0 489.619 6.008 50 30 JKEARN N#CC1(C#N)[C@H](c2ccccc2F)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2c3ccccc3C=C[C@H]21 ZINC000021946809 555857607 /nfs/dbraw/zinc/85/76/07/555857607.db2.gz UDQCMSWIODIZQQ-BSVVFNILSA-N 0 0 477.583 6.013 50 30 JKEARN COc1ccccc1[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]2C1(C#N)C#N ZINC000021946886 555857623 /nfs/dbraw/zinc/85/76/23/555857623.db2.gz JPHLDGAIHDSNEY-JIMJEQGWSA-N 0 0 465.940 5.633 50 30 JKEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc2ccccc2o1 ZINC000015018930 555859565 /nfs/dbraw/zinc/85/95/65/555859565.db2.gz NWLFFZGNYOEYSD-UHFFFAOYSA-N 0 0 463.588 5.254 50 30 JKEARN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000022712337 555946331 /nfs/dbraw/zinc/94/63/31/555946331.db2.gz SCHIKWVWSGQTBJ-YSMPRRRNSA-N 0 0 476.385 5.257 50 30 JKEARN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(-c2ccccc2Cl)o1 ZINC000012284816 555948935 /nfs/dbraw/zinc/94/89/35/555948935.db2.gz HNQDKWOTXVCIDI-RMKNXTFCSA-N 0 0 454.265 7.318 50 30 JKEARN COc1ccc(/C=N/N=C2/S[C@H](Cc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000012284786 555949032 /nfs/dbraw/zinc/94/90/32/555949032.db2.gz JOQUXSFPQOCTSG-HWRYFGFYSA-N 0 0 463.990 5.425 50 30 JKEARN CC(N=Nc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1cccc(N)c1 ZINC000012343297 555955580 /nfs/dbraw/zinc/95/55/80/555955580.db2.gz GLPDOPLKXDWQKR-MUFRIFMGSA-N 0 0 458.363 5.991 50 30 JKEARN Cc1cc(C)c(C#N)c(S[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)n1 ZINC000012368068 555960485 /nfs/dbraw/zinc/96/04/85/555960485.db2.gz ZVUZTKGUQXGNGW-HXUWFJFHSA-N 0 0 475.923 6.714 50 30 JKEARN CCc1ccccc1NC(=O)CN1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1 ZINC000022930546 555983734 /nfs/dbraw/zinc/98/37/34/555983734.db2.gz BUEXCKVAEQJZED-UHFFFAOYSA-N 0 0 455.027 5.432 50 30 JKEARN Cc1cccc(C)c1NC(=O)CN1CCN(Cc2csc(-c3cccc(Br)c3)n2)CC1 ZINC000022932171 555984885 /nfs/dbraw/zinc/98/48/85/555984885.db2.gz BPWPOTBQVXOADM-UHFFFAOYSA-N 0 0 499.478 5.595 50 30 JKEARN COc1cc([C@@H]2c3c(C)nn(-c4cccc(Cl)c4)c3NC3=C2C(=O)CCC3)ccc1OC(F)F ZINC000012530998 556000960 /nfs/dbraw/zinc/00/09/60/556000960.db2.gz WJYHKBPRGPBNCL-JOCHJYFZSA-N 0 0 485.918 6.009 50 30 JKEARN C=CCn1c(Cc2csc(NC(=O)CCc3ccc(-c4ccccc4F)o3)n2)n[nH]c1=S ZINC000023041899 556001415 /nfs/dbraw/zinc/00/14/15/556001415.db2.gz QCWKRXQYXIIKRY-UHFFFAOYSA-N 0 0 469.567 5.144 50 30 JKEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C(C)C)nnc1[C@H]1COc2ccccc2O1 ZINC000023054899 556002903 /nfs/dbraw/zinc/00/29/03/556002903.db2.gz NSQGNMCMFRHITR-OAQYLSRUSA-N 0 0 464.591 5.139 50 30 JKEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OCC)cc1 ZINC000012537064 556010128 /nfs/dbraw/zinc/01/01/28/556010128.db2.gz OGRMXEGAVYXVDM-UHFFFAOYSA-N 0 0 491.642 5.096 50 30 JKEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000012537701 556010890 /nfs/dbraw/zinc/01/08/90/556010890.db2.gz CKLNJAHNCYTPAQ-OYRHEFFESA-N 0 0 476.646 5.307 50 30 JKEARN O=C(/C=C/c1cccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)c1)c1cc(Cl)ccc1Cl ZINC000012540890 556014623 /nfs/dbraw/zinc/01/46/23/556014623.db2.gz QFOCZKABBXHNMD-ZVSIBQGLSA-N 0 0 476.186 8.092 50 30 JKEARN CCOC(=O)/C=C/c1ccc(NC(=O)CSc2cc(CC)c(C#N)c3nc4ccccc4n32)cc1 ZINC000012544559 556020767 /nfs/dbraw/zinc/02/07/67/556020767.db2.gz XXWWMYBLZYALJW-SDNWHVSQSA-N 0 0 484.581 5.229 50 30 JKEARN COc1cc(/C=C/c2cc(-c3ccccc3)n3c4ccccc4nc3c2C#N)ccc1OC(F)F ZINC000012546258 556021997 /nfs/dbraw/zinc/02/19/97/556021997.db2.gz WIQFXOYVQCIETF-ACCUITESSA-N 0 0 467.475 6.807 50 30 JKEARN CCOc1cc(/C=C/C(=O)c2cccc(Cl)c2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012551681 556033566 /nfs/dbraw/zinc/03/35/66/556033566.db2.gz BWFCVCCJZVKYHU-SOFGYWHQSA-N 0 0 495.915 5.989 50 30 JKEARN Cc1c(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2ccccc2n1Cc1ccccc1C ZINC000015863063 556037031 /nfs/dbraw/zinc/03/70/31/556037031.db2.gz UALOLWZNPIHDFS-UHFFFAOYSA-N 0 0 483.637 5.746 50 30 JKEARN CCOC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023319598 556040735 /nfs/dbraw/zinc/04/07/35/556040735.db2.gz KIXMKFGLJSENKP-SANMLTNESA-N 0 0 450.604 5.784 50 30 JKEARN CCOC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023319601 556040748 /nfs/dbraw/zinc/04/07/48/556040748.db2.gz KIXMKFGLJSENKP-AREMUKBSSA-N 0 0 450.604 5.784 50 30 JKEARN CCCC[C@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@](C#N)(c1ccccc1)C2 ZINC000023320967 556040791 /nfs/dbraw/zinc/04/07/91/556040791.db2.gz XBPVCQLNWVBQDD-HFJWLAOPSA-N 0 0 452.620 6.030 50 30 JKEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1cn(Cc2ccccc2)nc1-c1ccccc1OC ZINC000012557360 556045233 /nfs/dbraw/zinc/04/52/33/556045233.db2.gz ZZHLQVAXQQXTKI-HHHXNRCGSA-N 0 0 450.542 5.360 50 30 JKEARN COc1ccc(Br)c(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000023380887 556050193 /nfs/dbraw/zinc/05/01/93/556050193.db2.gz RLYMLGNHDPEPCB-UHFFFAOYSA-N 0 0 458.396 5.431 50 30 JKEARN CCCC1CCC(N=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])CC1 ZINC000012561855 556055445 /nfs/dbraw/zinc/05/54/45/556055445.db2.gz ADHLLGVLVHAQSJ-UHFFFAOYSA-N 0 0 464.975 5.807 50 30 JKEARN CC[C@@H](C(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023431320 556055931 /nfs/dbraw/zinc/05/59/31/556055931.db2.gz IRSFRLSDZPUGMW-LOYHVIPDSA-N 0 0 497.639 5.163 50 30 JKEARN N#CNC1=N[C@@H](c2ccc(Br)cc2)C2=C(N1)C(=Cc1ccc(Br)cc1)CCC2 ZINC000012563217 556058002 /nfs/dbraw/zinc/05/80/02/556058002.db2.gz WVKCJAZZJBGLIR-GRFAERAESA-N 0 0 498.222 5.804 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000023436365 556058260 /nfs/dbraw/zinc/05/82/60/556058260.db2.gz DIFCLCDCLOGZTP-DHIUTWEWSA-N 0 0 453.630 6.264 50 30 JKEARN COc1ccc(/C=C(/C(=O)c2cccc(Cl)c2)c2nc3ccccc3[nH]2)cc1OCc1ccccc1 ZINC000012564313 556060092 /nfs/dbraw/zinc/06/00/92/556060092.db2.gz MGLUCKRAINELOM-JLPGSUDCSA-N 0 0 494.978 7.227 50 30 JKEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1 ZINC000012564459 556060388 /nfs/dbraw/zinc/06/03/88/556060388.db2.gz UKSODILNOHCJNQ-DEOSSOPVSA-N 0 0 480.923 5.578 50 30 JKEARN Cc1nn(-c2ccc(F)cc2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)N2 ZINC000012564531 556060604 /nfs/dbraw/zinc/06/06/04/556060604.db2.gz CUJMLZAITJHQNC-NDEPHWFRSA-N 0 0 479.555 6.463 50 30 JKEARN COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(Br)c2)cc1 ZINC000012564687 556060885 /nfs/dbraw/zinc/06/08/85/556060885.db2.gz FXHQLTBTCMICEW-NTCAYCPXSA-N 0 0 459.343 6.207 50 30 JKEARN C=CCNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(Br)cc1 ZINC000012565106 556061824 /nfs/dbraw/zinc/06/18/24/556061824.db2.gz GUWXLJURGBDELR-UHFFFAOYSA-N 0 0 485.451 5.389 50 30 JKEARN O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000023451161 556065680 /nfs/dbraw/zinc/06/56/80/556065680.db2.gz UAHBJFGUFUVCAX-UHFFFAOYSA-N 0 0 498.402 5.283 50 30 JKEARN COc1cc([C@@H]2c3c(ccc4ccccc43)NC3=C2C(=O)CCC3)ccc1OCc1ccc(F)cc1 ZINC000012566957 556065684 /nfs/dbraw/zinc/06/56/84/556065684.db2.gz SDKYPDKUFNEPFI-GDLZYMKVSA-N 0 0 479.551 7.131 50 30 JKEARN O=C(c1c(F)cccc1C(F)(F)F)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000023453291 556066888 /nfs/dbraw/zinc/06/68/88/556066888.db2.gz UEEDFBQTFVEIRM-UHFFFAOYSA-N 0 0 498.402 5.283 50 30 JKEARN Cc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000012574830 556074972 /nfs/dbraw/zinc/07/49/72/556074972.db2.gz UHMGJWNFCAOCBB-UHFFFAOYSA-N 0 0 460.327 5.211 50 30 JKEARN COc1cc(C=NNc2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1Cl ZINC000012577005 556075977 /nfs/dbraw/zinc/07/59/77/556075977.db2.gz BRRNAVAYJUNNGY-RPPGKUMJSA-N 0 0 469.328 5.264 50 30 JKEARN Cc1nn(-c2cccc(C)c2)c2c1[C@@H](c1cccc(Br)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000012584139 556081705 /nfs/dbraw/zinc/08/17/05/556081705.db2.gz JIWNNJLZQKGSIE-HSZRJFAPSA-N 0 0 476.418 6.452 50 30 JKEARN COc1ccccc1-n1cc(-c2ccc(Cl)cc2Cl)nc1SCc1ccc(C#N)cc1 ZINC000012600104 556090105 /nfs/dbraw/zinc/09/01/05/556090105.db2.gz ONHMRIVQDCMZHL-UHFFFAOYSA-N 0 0 466.393 7.019 50 30 JKEARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000012600556 556090299 /nfs/dbraw/zinc/09/02/99/556090299.db2.gz CPMATKLNUCDMGV-UZKOGDIHSA-N 0 0 451.588 5.870 50 30 JKEARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000012600555 556090397 /nfs/dbraw/zinc/09/03/97/556090397.db2.gz CPMATKLNUCDMGV-CBQOVEMMSA-N 0 0 451.588 5.870 50 30 JKEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCc1cc(=O)n2ccc(C)cc2n1 ZINC000023867072 556095511 /nfs/dbraw/zinc/09/55/11/556095511.db2.gz PZUVEJMMXBOKRH-UHFFFAOYSA-N 0 0 475.618 5.084 50 30 JKEARN Cc1ccc2c(CSc3nc(-c4ccccc4Cl)c4c(c3C#N)CCCC4)cc(=O)oc2c1 ZINC000012644629 556097102 /nfs/dbraw/zinc/09/71/02/556097102.db2.gz GVFUKGDISVKNEM-UHFFFAOYSA-N 0 0 472.997 6.860 50 30 JKEARN CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)C1 ZINC000012659664 556100392 /nfs/dbraw/zinc/10/03/92/556100392.db2.gz ISQCBGVEVCBXNN-JOCHJYFZSA-N 0 0 485.609 5.181 50 30 JKEARN COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1 ZINC000012683614 556102066 /nfs/dbraw/zinc/10/20/66/556102066.db2.gz VZQQBBKUZHTDGY-UHFFFAOYSA-N 0 0 497.576 5.215 50 30 JKEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccccc1 ZINC000012779422 556111617 /nfs/dbraw/zinc/11/16/17/556111617.db2.gz HUUOUNNMWRIOLC-UHFFFAOYSA-N 0 0 474.973 5.078 50 30 JKEARN C=CCn1c(SCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)nc2cc(Cl)ccc2c1=O ZINC000012801616 556114243 /nfs/dbraw/zinc/11/42/43/556114243.db2.gz XFDWSOPIDPNNHI-UHFFFAOYSA-N 0 0 469.994 5.196 50 30 JKEARN C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 ZINC000012818524 556115657 /nfs/dbraw/zinc/11/56/57/556115657.db2.gz KKPISEZXLHGDND-FQEVSTJZSA-N 0 0 497.020 5.012 50 30 JKEARN Cc1ccc(-c2csc(NC(=O)CN(C)CC(=O)Nc3c(Cl)cccc3Cl)n2)cc1 ZINC000023995990 556115786 /nfs/dbraw/zinc/11/57/86/556115786.db2.gz LYABIVZWBBQCMS-UHFFFAOYSA-N 0 0 463.390 5.584 50 30 JKEARN COc1cc(OC)cc([C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000016034181 556118241 /nfs/dbraw/zinc/11/82/41/556118241.db2.gz GXOKDNKZGJKLEZ-VJGNERBWSA-N 0 0 479.511 5.127 50 30 JKEARN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccs1 ZINC000016034453 556118242 /nfs/dbraw/zinc/11/82/42/556118242.db2.gz SLIIEPATBUXUAY-MTUVZHAASA-N 0 0 465.622 6.061 50 30 JKEARN C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCc1ccoc1CN(C)CC(=O)OCC ZINC000012861376 556119624 /nfs/dbraw/zinc/11/96/24/556119624.db2.gz ZWANHAMRZWYVDW-NQOWKFHGSA-N 0 0 459.627 5.159 50 30 biogenic JKEARN C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1CN(C)CC(=O)OCC ZINC000012861366 556119672 /nfs/dbraw/zinc/11/96/72/556119672.db2.gz ZWANHAMRZWYVDW-PHPOKGTFSA-N 0 0 459.627 5.159 50 30 biogenic JKEARN CCOc1ccccc1NC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000012861950 556119678 /nfs/dbraw/zinc/11/96/78/556119678.db2.gz CAGWOFAAKYYACF-MHZLTWQESA-N 0 0 457.530 5.297 50 30 JKEARN COc1cccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc5ccccc5c4C=C[C@H]3C2(C#N)C#N)c1 ZINC000016037346 556120044 /nfs/dbraw/zinc/12/00/44/556120044.db2.gz IXRGUVZGMXKROK-FRXPANAUSA-N 0 0 481.555 6.133 50 30 JKEARN N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1OCc1ccccc1Cl ZINC000016038016 556120293 /nfs/dbraw/zinc/12/02/93/556120293.db2.gz RVKXCMFBIQAVFU-GAIUIFKQSA-N 0 0 471.000 6.451 50 30 JKEARN C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nnc1-c1ccccc1OC ZINC000012865061 556120375 /nfs/dbraw/zinc/12/03/75/556120375.db2.gz ISHZHCBRBOMMKK-OAQYLSRUSA-N 0 0 497.020 5.107 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000012876322 556122168 /nfs/dbraw/zinc/12/21/68/556122168.db2.gz XYULXMLIRWBOTK-LAZXZTJRSA-N 0 0 497.764 8.037 50 30 biogenic JKEARN C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000012876329 556122172 /nfs/dbraw/zinc/12/21/72/556122172.db2.gz XYULXMLIRWBOTK-SNJQTSAFSA-N 0 0 497.764 8.037 50 30 biogenic JKEARN CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000016185227 556128091 /nfs/dbraw/zinc/12/80/91/556128091.db2.gz JKGKPFXVJRFLMF-DGVWSNGTSA-N 0 0 497.995 7.133 50 30 JKEARN C=CCSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)COC(C)(C)C4 ZINC000024544798 556135504 /nfs/dbraw/zinc/13/55/04/556135504.db2.gz CJTNWIRCLUOCDO-UHFFFAOYSA-N 0 0 454.646 5.761 50 30 JKEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccccc1F ZINC000016426044 556138665 /nfs/dbraw/zinc/13/86/65/556138665.db2.gz KWYYPNIRZLDTSS-UHFFFAOYSA-N 0 0 465.859 6.162 50 30 JKEARN O=C1/C(=C/c2ccc(O)c(Br)c2)S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000016451044 556139794 /nfs/dbraw/zinc/13/97/94/556139794.db2.gz BWWAELNUIBAZMW-POHHJLCXSA-N 0 0 457.393 6.091 50 30 JKEARN CCCCSc1ccc(/N=C2/c3ccccc3N(CN3CCC(C(=O)OCC)CC3)C2=O)cc1 ZINC000016639409 556149383 /nfs/dbraw/zinc/14/93/83/556149383.db2.gz KMDKAMVPXJKRCN-FVDSYPCUSA-N 0 0 479.646 5.279 50 30 JKEARN COCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)nnc1-c1ccccc1 ZINC000024758377 556150854 /nfs/dbraw/zinc/15/08/54/556150854.db2.gz PJJNTEIZCTWHFI-UHFFFAOYSA-N 0 0 492.649 5.118 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(Cl)c2C)c1 ZINC000012940124 556153944 /nfs/dbraw/zinc/15/39/44/556153944.db2.gz QYJJWZRSMFEYSK-UHFFFAOYSA-N 0 0 475.397 5.935 50 30 JKEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H](C)CC)C2=O)c(C)c1 ZINC000016713604 556154415 /nfs/dbraw/zinc/15/44/15/556154415.db2.gz ZYVVYAPJKDSTRA-VKINRBECSA-N 0 0 489.666 6.412 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000016713766 556154513 /nfs/dbraw/zinc/15/45/13/556154513.db2.gz YMESDUXDIRQSLR-RUZDIDTESA-N 0 0 465.590 5.207 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000016713720 556154612 /nfs/dbraw/zinc/15/46/12/556154612.db2.gz BYGOFXACDNNQDP-SANMLTNESA-N 0 0 470.569 5.656 50 30 JKEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000016713718 556154633 /nfs/dbraw/zinc/15/46/33/556154633.db2.gz BYGOFXACDNNQDP-AREMUKBSSA-N 0 0 470.569 5.656 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F ZINC000016713712 556154672 /nfs/dbraw/zinc/15/46/72/556154672.db2.gz CDSQNKHXRGWTLN-VWLOTQADSA-N 0 0 474.532 5.342 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 ZINC000016713706 556154698 /nfs/dbraw/zinc/15/46/98/556154698.db2.gz TZEGZZIRECGMCZ-HSZRJFAPSA-N 0 0 462.571 5.265 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000016729571 556155266 /nfs/dbraw/zinc/15/52/66/556155266.db2.gz IPEITWCYDYHIBV-NRFANRHFSA-N 0 0 476.554 5.008 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 ZINC000016734482 556155841 /nfs/dbraw/zinc/15/58/41/556155841.db2.gz MDOIYZSDGQFVEP-HHHXNRCGSA-N 0 0 499.563 5.659 50 30 JKEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc4ccccc43)ccc2O1 ZINC000016750470 556156792 /nfs/dbraw/zinc/15/67/92/556156792.db2.gz APRXQKDSQFNQJP-CLYVBNDRSA-N 0 0 476.532 5.337 50 30 JKEARN COc1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000012951746 556160486 /nfs/dbraw/zinc/16/04/86/556160486.db2.gz RVHYMIXRPKDFDK-AQVZPXNUSA-N 0 0 470.352 6.455 50 30 JKEARN Cc1ccc(CO/N=C/c2c(-c3ccccc3)nn(C)c2Sc2ccc(Br)cc2)cc1 ZINC000012954742 556161410 /nfs/dbraw/zinc/16/14/10/556161410.db2.gz DZKPXQMCSTYQSZ-JVWAILMASA-N 0 0 492.442 6.860 50 30 JKEARN Fc1cc(Br)ccc1NC(=S)N/C=N\OCc1ccc(Cl)cc1Cl ZINC000012956400 556161576 /nfs/dbraw/zinc/16/15/76/556161576.db2.gz VETOPXOFKNQDDT-UHFFFAOYSA-N 0 0 451.148 5.342 50 30 JKEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OCCC)cc2)cc1 ZINC000016805726 556161581 /nfs/dbraw/zinc/16/15/81/556161581.db2.gz ZOUVHLSDYZKZAN-SANMLTNESA-N 0 0 484.552 5.214 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000016805658 556161596 /nfs/dbraw/zinc/16/15/96/556161596.db2.gz PYLIBIIJHLWROT-QFIPXVFZSA-N 0 0 471.981 5.261 50 30 JKEARN Cn1nc(-c2ccccc2)c(/C=N/OCc2ccc(F)cc2)c1Sc1ccc(Br)cc1 ZINC000012955721 556161607 /nfs/dbraw/zinc/16/16/07/556161607.db2.gz IDJHZFURQWGHAB-JFLMPSFJSA-N 0 0 496.405 6.691 50 30 JKEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(CC)cc2)cc1Cl ZINC000016805664 556161728 /nfs/dbraw/zinc/16/17/28/556161728.db2.gz OAUBBYYTFURIBT-DEOSSOPVSA-N 0 0 486.008 5.695 50 30 JKEARN O=C(O/N=C1\CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000012956675 556161958 /nfs/dbraw/zinc/16/19/58/556161958.db2.gz PQLAQZXQHUXZEI-BHFHOQOQSA-N 0 0 451.357 5.392 50 30 JKEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C ZINC000016805805 556162001 /nfs/dbraw/zinc/16/20/01/556162001.db2.gz RNURFNQYJDZFKV-MUUNZHRXSA-N 0 0 499.607 5.941 50 30 JKEARN O=[N+]([O-])c1ccc(/C(=N\OCc2ccc(Cl)cc2Cl)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000012957637 556162026 /nfs/dbraw/zinc/16/20/26/556162026.db2.gz KYNLDMIOJBNKHP-MOYGZLJBSA-N 0 0 475.759 7.280 50 30 JKEARN O=S(=O)(c1ccc(Cl)cc1)[C@@H](/C=C/c1ccccc1)/C=N\OCc1ccc(Cl)cc1Cl ZINC000012959368 556162577 /nfs/dbraw/zinc/16/25/77/556162577.db2.gz OVOJBRBTUAYQGJ-KDJILEHNSA-N 0 0 494.827 6.705 50 30 JKEARN O=C(O/N=C(\c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000012959547 556162584 /nfs/dbraw/zinc/16/25/84/556162584.db2.gz ZHYQKTKADZNEFS-HNBPTCDYSA-N 0 0 454.751 6.467 50 30 JKEARN CCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccc(C)cc3)csc2c1=O ZINC000016846237 556168199 /nfs/dbraw/zinc/16/81/99/556168199.db2.gz NKDRALVLPNYEJA-UHFFFAOYSA-N 0 0 460.584 5.056 50 30 JKEARN Cc1ccc(-c2ccc(CCC(=O)NCc3ncccc3C)n2-c2ccc(CC#N)cc2)c(C)c1 ZINC000025143818 556182852 /nfs/dbraw/zinc/18/28/52/556182852.db2.gz YHQIRKLCTYTEJV-UHFFFAOYSA-N 0 0 462.597 5.780 50 30 JKEARN CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 ZINC000016945915 556183158 /nfs/dbraw/zinc/18/31/58/556183158.db2.gz UHHHOWWWEQCALS-RUZDIDTESA-N 0 0 481.434 6.782 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000016946372 556183297 /nfs/dbraw/zinc/18/32/97/556183297.db2.gz VHFZKOOQMVOTSL-VKGTZQKMSA-N 0 0 485.515 6.045 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1-c1ccc(C#N)cc1 ZINC000025146554 556185099 /nfs/dbraw/zinc/18/50/99/556185099.db2.gz BAZQAHHQWCJNMV-UHFFFAOYSA-N 0 0 457.961 6.722 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccccc2C#N)c1-c1ccc(OC)cc1 ZINC000025147741 556186431 /nfs/dbraw/zinc/18/64/31/556186431.db2.gz PIGASDKXRBULSK-UHFFFAOYSA-N 0 0 453.542 6.077 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(F)c(C)c2)c1-c1ccc(C#N)cc1 ZINC000025147598 556186532 /nfs/dbraw/zinc/18/65/32/556186532.db2.gz TZERJKAYAIIJJT-UHFFFAOYSA-N 0 0 455.533 6.516 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000016956755 556187501 /nfs/dbraw/zinc/18/75/01/556187501.db2.gz BXIZWWAZIJBOLW-NRFANRHFSA-N 0 0 466.306 5.680 50 30 JKEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])CC2 ZINC000012995263 556187825 /nfs/dbraw/zinc/18/78/25/556187825.db2.gz PVLQKRQQHPKWSN-HSZRJFAPSA-N 0 0 487.965 5.563 50 30 JKEARN COc1ccc(CCNC(=NC(=S)Nc2cccc(Cl)c2C)Nc2nc(C)cc(C)n2)cc1 ZINC000016957070 556187946 /nfs/dbraw/zinc/18/79/46/556187946.db2.gz TUMLPFDDHDNXNY-UHFFFAOYSA-N 0 0 483.041 5.061 50 30 JKEARN C=CCN(CC=C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1 ZINC000025149066 556188781 /nfs/dbraw/zinc/18/87/81/556188781.db2.gz ARCFRPFOLBQIBP-UHFFFAOYSA-N 0 0 465.553 5.683 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C#N)cc2)c1-c1cc(F)cc(F)c1 ZINC000025149250 556189076 /nfs/dbraw/zinc/18/90/76/556189076.db2.gz UQERVMYWCRKGPK-UHFFFAOYSA-N 0 0 459.496 6.347 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(C#N)c2)c1-c1ccc(F)c(F)c1 ZINC000025149451 556189282 /nfs/dbraw/zinc/18/92/82/556189282.db2.gz DLRPGKAKBVJYJB-UHFFFAOYSA-N 0 0 459.496 6.347 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cccc(F)c2F)c1-c1ccc(C#N)cc1 ZINC000025149465 556189286 /nfs/dbraw/zinc/18/92/86/556189286.db2.gz UPCPPCIXUZTJFU-UHFFFAOYSA-N 0 0 459.496 6.347 50 30 JKEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4F)nc3NC3=C2C(=O)CCC3)c1 ZINC000016960310 556190482 /nfs/dbraw/zinc/19/04/82/556190482.db2.gz JGFQWMYAPQVGTN-HXUWFJFHSA-N 0 0 463.534 5.187 50 30 JKEARN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccccc1Cl ZINC000016971611 556192246 /nfs/dbraw/zinc/19/22/46/556192246.db2.gz CUGZKDNLUVUMLK-XRHLQHRESA-N 0 0 460.936 6.400 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2ccc(C#N)cc2)c1-c1ccc(F)c(Cl)c1 ZINC000025151747 556192740 /nfs/dbraw/zinc/19/27/40/556192740.db2.gz UVAVJVHUUXGLLN-UHFFFAOYSA-N 0 0 475.951 6.861 50 30 JKEARN COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ccccc3N2C(=O)COc2ccccc2)cc1 ZINC000016973609 556192798 /nfs/dbraw/zinc/19/27/98/556192798.db2.gz RJAPEJAXVQGLQK-XBBWARJSSA-N 0 0 468.553 5.527 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000016977630 556194827 /nfs/dbraw/zinc/19/48/27/556194827.db2.gz RNNSWZCATGZTBS-LJAQVGFWSA-N 0 0 474.645 7.197 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cccc(Br)c1 ZINC000016993734 556198006 /nfs/dbraw/zinc/19/80/06/556198006.db2.gz CYEXUPQWMKTORV-HXUWFJFHSA-N 0 0 465.351 5.346 50 30 JKEARN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2c(C)c(C)c(C)c(C)c2C)c1-c1ccc(C#N)cc1 ZINC000025158200 556198178 /nfs/dbraw/zinc/19/81/78/556198178.db2.gz ALGCCEJRRARESF-UHFFFAOYSA-N 0 0 493.651 7.611 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2Br)cc1OCc1ccccc1 ZINC000016995679 556198965 /nfs/dbraw/zinc/19/89/65/556198965.db2.gz PZVZIXCJHUDMDT-AFUMVMLFSA-N 0 0 495.402 5.466 50 30 JKEARN C=CCn1c(SCc2cccc(C#N)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162556 556200854 /nfs/dbraw/zinc/20/08/54/556200854.db2.gz BQUSDVDXACGXIW-UHFFFAOYSA-N 0 0 459.578 6.510 50 30 JKEARN CC(C)c1ccc(CSc2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)s2)cc1 ZINC000013010770 556203197 /nfs/dbraw/zinc/20/31/97/556203197.db2.gz PBXWXQPIFUQJID-UHFFFAOYSA-N 0 0 486.663 6.132 50 30 JKEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)Nc1cccc(Cl)c1 ZINC000013014164 556205240 /nfs/dbraw/zinc/20/52/40/556205240.db2.gz YQOGLNMTIZMNBO-UHFFFAOYSA-N 0 0 457.964 5.288 50 30 JKEARN COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)c1 ZINC000017027188 556206872 /nfs/dbraw/zinc/20/68/72/556206872.db2.gz QJCIJVDZHZLZKJ-JOCHJYFZSA-N 0 0 474.479 5.409 50 30 JKEARN CCOc1ccccc1[C@@H]1CC(=O)C2C(=Nc3ccccc3N(C(C)=O)[C@@H]2c2ccc(OC)cc2)C1 ZINC000017028294 556207291 /nfs/dbraw/zinc/20/72/91/556207291.db2.gz MYNXSGUKFHALKI-URAOTHONSA-N 0 0 482.580 6.014 50 30 JKEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000017041217 556208006 /nfs/dbraw/zinc/20/80/06/556208006.db2.gz WTEJLGZGCQGBRC-NRFANRHFSA-N 0 0 457.599 5.984 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4Cl)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017041234 556208037 /nfs/dbraw/zinc/20/80/37/556208037.db2.gz ABSRVIXYZCMGNV-HXUWFJFHSA-N 0 0 463.990 6.001 50 30 JKEARN Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000017041214 556208124 /nfs/dbraw/zinc/20/81/24/556208124.db2.gz WTEJLGZGCQGBRC-OAQYLSRUSA-N 0 0 457.599 5.984 50 30 JKEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N3)cc1 ZINC000017041780 556208720 /nfs/dbraw/zinc/20/87/20/556208720.db2.gz YUXGWEMJKWYGDD-FQEVSTJZSA-N 0 0 463.628 5.633 50 30 JKEARN COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)c1 ZINC000017042810 556209413 /nfs/dbraw/zinc/20/94/13/556209413.db2.gz OGGULRBMDLMXKJ-LJAQVGFWSA-N 0 0 466.581 6.081 50 30 JKEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1OC ZINC000017043808 556210096 /nfs/dbraw/zinc/21/00/96/556210096.db2.gz VYMHFDOAMASPMG-JOCHJYFZSA-N 0 0 474.479 5.409 50 30 JKEARN CO[C@]1(/C(C)=N/O)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000017044361 556210378 /nfs/dbraw/zinc/21/03/78/556210378.db2.gz GXDRQKRSEWVQDF-PBDSMEISSA-N 0 0 481.633 5.381 50 30 JKEARN CCOC(=O)CSc1nc(C)c(C(=O)Nc2ccccc2C)c(-c2cccs2)c1C#N ZINC000013018466 556210614 /nfs/dbraw/zinc/21/06/14/556210614.db2.gz HYBSBMWGMJJSIK-UHFFFAOYSA-N 0 0 451.573 5.206 50 30 JKEARN N#CCCN(C(=O)CSc1nc2ccccc2n1-c1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000025391988 556212416 /nfs/dbraw/zinc/21/24/16/556212416.db2.gz IAMBHZFKCPWMHC-UHFFFAOYSA-N 0 0 480.515 6.083 50 30 JKEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 ZINC000025423888 556214725 /nfs/dbraw/zinc/21/47/25/556214725.db2.gz MCIUFDTZXGLPNB-IZZDOVSWSA-N 0 0 450.343 5.400 50 30 JKEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000017084488 556215775 /nfs/dbraw/zinc/21/57/75/556215775.db2.gz KKWFHPHWCBPLHK-OEGVVYNJSA-N 0 0 475.414 5.314 50 30 JKEARN O=C(/C=C/c1ccccc1Cl)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000025558071 556220256 /nfs/dbraw/zinc/22/02/56/556220256.db2.gz LGWLCLAZWRUTOE-VGOFMYFVSA-N 0 0 477.763 5.766 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccco1 ZINC000017124388 556220738 /nfs/dbraw/zinc/22/07/38/556220738.db2.gz DAZGISSTKRXSQZ-MRDQGFSESA-N 0 0 457.486 5.498 50 30 JKEARN CCCOP(=O)(OCCC)[C@@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000025559917 556220895 /nfs/dbraw/zinc/22/08/95/556220895.db2.gz TXTQFKPJCHCMOI-CYBMUJFWSA-N 0 0 453.708 5.135 50 30 JKEARN O=C(CSc1nc2nc(N=NCc3ccccc3)sc2c(-c2ccccc2)n1)c1ccccc1 ZINC000025576013 556222902 /nfs/dbraw/zinc/22/29/02/556222902.db2.gz YQPLDJNHYCTZGE-JVWAILMASA-N 0 0 481.606 6.174 50 30 JKEARN COc1ccc2c(c1)nc(SCC(=O)Nc1ccc(C#N)c(Cl)c1)cc2-c1ccccc1 ZINC000013029290 556223615 /nfs/dbraw/zinc/22/36/15/556223615.db2.gz MLXKASDKFMWTHS-UHFFFAOYSA-N 0 0 459.958 6.166 50 30 JKEARN CCC(C)(C)[C@@H]1CCc2sc3ncnc(N=NCc4cc(Br)ccc4O)c3c2C1 ZINC000025580579 556224959 /nfs/dbraw/zinc/22/49/59/556224959.db2.gz NDZUQLYIOYSSII-DFLSZHIOSA-N 0 0 473.440 6.147 50 30 JKEARN C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2[C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)C1 ZINC000017150059 556227663 /nfs/dbraw/zinc/22/76/63/556227663.db2.gz VDIIHEHVGUOXGD-QTEAWJPNSA-N 0 0 495.623 7.294 50 30 JKEARN Cc1cccc(C)c1/N=C(C(=N\c1c(C)cccc1C)\N(C)c1ccccc1)/N(C)c1ccccc1 ZINC000017154974 556228015 /nfs/dbraw/zinc/22/80/15/556228015.db2.gz GJLCRPQDPQWQSD-IUQQBYGBSA-N 0 0 474.652 7.953 50 30 JKEARN O=C1CCCC2=C1[C@@H](c1cccc(F)c1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2 ZINC000017155067 556228070 /nfs/dbraw/zinc/22/80/70/556228070.db2.gz BEKPITIPXQVYGZ-LJQANCHMSA-N 0 0 478.505 5.086 50 30 JKEARN Cc1ccc(/N=C2C(=N\c3ccc(C)cc3)\N(c3ccc(C)cc3)C(=S)N\2c2ccc(C)cc2)cc1 ZINC000017154896 556228084 /nfs/dbraw/zinc/22/80/84/556228084.db2.gz IRIRLUKWVZYWPN-IUNIZMNESA-N 0 0 488.660 7.992 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000017161562 556229729 /nfs/dbraw/zinc/22/97/29/556229729.db2.gz SSFSRPUTMMMCQF-HXUWFJFHSA-N 0 0 458.297 5.374 50 30 JKEARN O=C(N[C@@H](c1ccccc1F)[C@H](/N=C/c1ccccc1F)c1ccccc1F)c1ccccc1F ZINC000025694361 556230481 /nfs/dbraw/zinc/23/04/81/556230481.db2.gz NGVGKVUGCWNYSO-QHHPLLGSSA-N 0 0 476.473 6.575 50 30 JKEARN O=C1c2ccccc2-c2ccc(SC3=C4C=CC=C5C(=O)c6ccccc6[C@H](C=C3)[C@@H]54)c3cccc1c32 ZINC000025694576 556230830 /nfs/dbraw/zinc/23/08/30/556230830.db2.gz WRCHMDSATPYOKY-JCOAXYOVSA-N 0 0 492.599 8.060 50 30 JKEARN CCOc1ccccc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000025694819 556230833 /nfs/dbraw/zinc/23/08/33/556230833.db2.gz XMTJQFQYGGIPGI-UHFFFAOYSA-N 0 0 459.586 6.319 50 30 JKEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017173020 556231714 /nfs/dbraw/zinc/23/17/14/556231714.db2.gz GLPXUQPDTISTAI-QHCPKHFHSA-N 0 0 499.636 5.828 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000017177770 556232429 /nfs/dbraw/zinc/23/24/29/556232429.db2.gz VVGVWXWDXHJPKQ-IBGZPJMESA-N 0 0 478.505 5.086 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000025763219 556232757 /nfs/dbraw/zinc/23/27/57/556232757.db2.gz SNZTVWMNELWGQT-OAQYLSRUSA-N 0 0 455.327 5.195 50 30 JKEARN O=[N+]([O-])c1ccc(-n2cc(C=NNc3ccc(Br)cc3)c(-c3ccccc3)n2)cc1 ZINC000025783287 556235407 /nfs/dbraw/zinc/23/54/07/556235407.db2.gz NFJTZZBOSZKTJK-ZVHZXABRSA-N 0 0 462.307 5.656 50 30 JKEARN O=C(/C=C/c1cc2ccccc2[nH]c1=O)c1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1 ZINC000017191585 556236988 /nfs/dbraw/zinc/23/69/88/556236988.db2.gz DDOJKAMRKGNSMT-JLHYYAGUSA-N 0 0 452.897 5.586 50 30 JKEARN Cc1ccccc1NC1=NC(=S)N(c2ccc(Br)cc2)[C@@]12CCOC(C)(C)C2 ZINC000017197373 556238964 /nfs/dbraw/zinc/23/89/64/556238964.db2.gz VLCWULVAKCYMNH-JOCHJYFZSA-N 0 0 458.425 5.921 50 30 JKEARN N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000017200545 556239550 /nfs/dbraw/zinc/23/95/50/556239550.db2.gz BBRGKLDFCBKBOC-UHFFFAOYSA-N 0 0 477.611 5.086 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000017242369 556243130 /nfs/dbraw/zinc/24/31/30/556243130.db2.gz LFXLHFJLMZDXSZ-FQEVSTJZSA-N 0 0 488.569 5.583 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1ccccc1 ZINC000017242517 556243472 /nfs/dbraw/zinc/24/34/72/556243472.db2.gz MXBHHLFAKAIHRM-HXUWFJFHSA-N 0 0 461.562 5.814 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1cccs1 ZINC000017242536 556243568 /nfs/dbraw/zinc/24/35/68/556243568.db2.gz ATGQOPJNGOQVJA-LJQANCHMSA-N 0 0 467.591 5.463 50 30 JKEARN N#C[C@@H](c1nc2ccccc2nc1NC1CCCCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000013040817 556244728 /nfs/dbraw/zinc/24/47/28/556244728.db2.gz VWUSMLHFZBCSEI-QFIPXVFZSA-N 0 0 452.555 5.332 50 30 JKEARN O=S(=O)(c1cccc(-c2csc(N=NCc3c(F)cccc3Cl)n2)c1)N1CCCCC1 ZINC000017251552 556248290 /nfs/dbraw/zinc/24/82/90/556248290.db2.gz JRANQRQEVGLRGO-ZMOGYAJESA-N 0 0 479.002 5.223 50 30 JKEARN CCN(CCO)c1ccc(N2C(=S)N=C(Nc3c(C)cccc3C)C23CCC(C)CC3)cc1 ZINC000017299378 556253060 /nfs/dbraw/zinc/25/30/60/556253060.db2.gz QAOOERVDVXMSQE-UHFFFAOYSA-N 0 0 464.679 5.496 50 30 JKEARN COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)ccc1OCc1ccc(Cl)cc1Cl ZINC000017299660 556253404 /nfs/dbraw/zinc/25/34/04/556253404.db2.gz XTVOSYJRNTXNGU-GNGLDLBRSA-N 0 0 485.367 5.112 50 30 JKEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000026459029 556254447 /nfs/dbraw/zinc/25/44/47/556254447.db2.gz YGVBTGSHOICVJM-HXUWFJFHSA-N 0 0 476.287 5.513 50 30 JKEARN CC(C)(C)NC(=O)COC(=O)c1c2ccccc2nc2c1CCCC2=Cc1ccc2c(c1)OCO2 ZINC000013062284 556257535 /nfs/dbraw/zinc/25/75/35/556257535.db2.gz ZGMFXCNJRZUMJI-AQTBWJFISA-N 0 0 472.541 5.752 50 30 JKEARN Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000013063169 556259336 /nfs/dbraw/zinc/25/93/36/556259336.db2.gz HDDYPPCKBYJANT-UHFFFAOYSA-N 0 0 481.599 5.191 50 30 JKEARN O=C(Nc1ccc(F)cc1F)c1c(Oc2cccc(C(F)(F)F)c2)nccc1C(F)(F)F ZINC000017545266 556262132 /nfs/dbraw/zinc/26/21/32/556262132.db2.gz TZDSTPOVVAHBJZ-UHFFFAOYSA-N 0 0 462.296 6.442 50 30 JKEARN N#CC1(C#N)[C@H]2c3ccccc3C=CN2[C@@H](C(=O)c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000017652347 556263128 /nfs/dbraw/zinc/26/31/28/556263128.db2.gz KPDVFQWHTPBHBR-DGWZTRNLSA-N 0 0 469.466 6.115 50 30 JKEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 ZINC000017759053 556266246 /nfs/dbraw/zinc/26/62/46/556266246.db2.gz YGQRGKKZBBIZSK-UHFFFAOYSA-N 0 0 466.657 5.288 50 30 JKEARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)c1cccc2ccccc21 ZINC000013071068 556269035 /nfs/dbraw/zinc/26/90/35/556269035.db2.gz MXIPASCCANSBSF-OBGWFSINSA-N 0 0 479.377 7.351 50 30 JKEARN O=C(/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C(F)(F)F)c1cccs1 ZINC000027017066 556269084 /nfs/dbraw/zinc/26/90/84/556269084.db2.gz UWIASGIARYOWOY-XMHGGMMESA-N 0 0 452.457 5.999 50 30 JKEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000017862598 556269402 /nfs/dbraw/zinc/26/94/02/556269402.db2.gz AXDYVRHGFWENCJ-OAQYLSRUSA-N 0 0 466.306 5.367 50 30 JKEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000027017866 556269598 /nfs/dbraw/zinc/26/95/98/556269598.db2.gz SFJRGTDSMURRPL-JOCHJYFZSA-N 0 0 483.351 5.566 50 30 JKEARN CCN(CC)S(=O)(=O)c1ccc(-c2csc(N=NCc3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000027019096 556269974 /nfs/dbraw/zinc/26/99/74/556269974.db2.gz BICSFJMEALDYMI-PCLIKHOPSA-N 0 0 470.664 5.584 50 30 JKEARN CCCC/N=C/C1=C(Sc2ccccc2)c2sc(NC(C)=O)c(C(=O)OCC)c2CC1 ZINC000017903342 556270299 /nfs/dbraw/zinc/27/02/99/556270299.db2.gz HFDDEYIXBZQIHE-MFKUBSTISA-N 0 0 456.633 6.204 50 30 JKEARN O=C1c2ccccc2C(NS(=O)(=O)c2ccc3ccccc3c2)=CC1=Nc1ccc(Cl)cc1 ZINC000017916902 556271384 /nfs/dbraw/zinc/27/13/84/556271384.db2.gz AIBMCWTWRJJHBP-RMLRFSFXSA-N 0 0 472.953 5.864 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000027024039 556271947 /nfs/dbraw/zinc/27/19/47/556271947.db2.gz OTBRCKFOURTDJC-QHCPKHFHSA-N 0 0 475.566 5.831 50 30 JKEARN CN(C(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C1(C#N)CCCCC1 ZINC000013075015 556276111 /nfs/dbraw/zinc/27/61/11/556276111.db2.gz HQBHLPBTXQKQJW-UHFFFAOYSA-N 0 0 479.627 5.430 50 30 JKEARN Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc2cccnc2c1 ZINC000027470327 556279406 /nfs/dbraw/zinc/27/94/06/556279406.db2.gz ITIOKYSIFSNEHI-GXDHUFHOSA-N 0 0 479.377 7.417 50 30 JKEARN N#CC(C#N)[C@@H](c1ccc(Cl)cc1)C1C(=O)[C@@H](c2ccccc2)C(=S)[C@H](c2ccccc2)C1=O ZINC000018044761 556279483 /nfs/dbraw/zinc/27/94/83/556279483.db2.gz JHLGZEJHQPOMRM-WXFUMESZSA-N 0 0 482.992 6.419 50 30 JKEARN Cc1cc2nc(-c3ccc(NC=c4c(C)c(C#N)c5nc6ccccc6n5c4=O)cc3)oc2c(C)c1 ZINC000027472168 556279794 /nfs/dbraw/zinc/27/97/94/556279794.db2.gz MJALGYFJTYRSML-IBBHUPRXSA-N 0 0 471.520 6.549 50 30 JKEARN Cc1cccc(C)c1NC1=NC(=S)N(c2ccc(Br)cc2)[C@]1(C)Cc1ccccc1 ZINC000027495856 556280504 /nfs/dbraw/zinc/28/05/04/556280504.db2.gz QRSXHWSYLQOPGK-RUZDIDTESA-N 0 0 478.459 6.492 50 30 JKEARN COc1cc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 ZINC000018055229 556280686 /nfs/dbraw/zinc/28/06/86/556280686.db2.gz IIFUXBZLXYRZSW-OAQYLSRUSA-N 0 0 489.597 5.633 50 30 JKEARN Oc1ccc(Cc2ccccc2Cl)cc1/C=N/c1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 ZINC000027500876 556281723 /nfs/dbraw/zinc/28/17/23/556281723.db2.gz CTNHWYMQXKXUPI-OKCVXOCRSA-N 0 0 472.375 7.584 50 30 JKEARN CC(C)(C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)c1 ZINC000027500990 556281852 /nfs/dbraw/zinc/28/18/52/556281852.db2.gz WBXVVVBUQNXCAU-MZJWZYIUSA-N 0 0 472.810 7.153 50 30 JKEARN COc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027519511 556282706 /nfs/dbraw/zinc/28/27/06/556282706.db2.gz CEZRRQHGAWUKIN-MTJSOVHGSA-N 0 0 492.469 5.196 50 30 JKEARN Cc1c(OCC(C)N=Nc2ccc([N+](=O)[O-])cc2)ccc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000027519993 556282981 /nfs/dbraw/zinc/28/29/81/556282981.db2.gz UIEUKMQWYQSQOB-OGLMXYFKSA-N 0 0 471.513 5.776 50 30 JKEARN C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc2c(ccc3ccccc32)oc1=O ZINC000027520377 556283294 /nfs/dbraw/zinc/28/32/94/556283294.db2.gz LFRSKVLFOWMIRB-VULFUBBASA-N 0 0 456.483 5.814 50 30 JKEARN CCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)S/C1=N\c1ccc(N2CCCCC2)cc1 ZINC000018069290 556283410 /nfs/dbraw/zinc/28/34/10/556283410.db2.gz ZLJWXFWLWYBIMA-BRHJTBNZSA-N 0 0 479.646 6.097 50 30 JKEARN Cc1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(C)s1 ZINC000018080689 556284853 /nfs/dbraw/zinc/28/48/53/556284853.db2.gz WFTFVNFDKOGMMQ-ZBLYBZFDSA-N 0 0 483.637 6.069 50 30 JKEARN C=CCc1c(C)nc(Sc2c(=O)[nH]c3ccc(F)cc3c2-c2ccc(Cl)cc2)[nH]c1=O ZINC000018086327 556285798 /nfs/dbraw/zinc/28/57/98/556285798.db2.gz XGTMKAUTLAOBRO-UHFFFAOYSA-N 0 0 453.926 5.671 50 30 JKEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2CCc2ccccc2)cc1 ZINC000027522340 556286054 /nfs/dbraw/zinc/28/60/54/556286054.db2.gz UONMPIWYPQPINM-PNJMJVHGSA-N 0 0 494.016 5.552 50 30 JKEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2Cc2ccccc2)cc1 ZINC000027522347 556286126 /nfs/dbraw/zinc/28/61/26/556286126.db2.gz LUVKUHKYORWTNE-XOFWUJAUSA-N 0 0 479.989 5.509 50 30 JKEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)cc1Cl ZINC000027522486 556286315 /nfs/dbraw/zinc/28/63/15/556286315.db2.gz SSKKTIRZQDPTJQ-QKGJBPELSA-N 0 0 455.889 5.257 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cccc(Cl)c2)S1 ZINC000027522533 556286353 /nfs/dbraw/zinc/28/63/53/556286353.db2.gz LCMIHCUWIOUTID-DCBAJMHUSA-N 0 0 481.980 5.682 50 30 JKEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)cc1Cl ZINC000027522487 556286382 /nfs/dbraw/zinc/28/63/82/556286382.db2.gz SSKKTIRZQDPTJQ-QNZDRRGVSA-N 0 0 455.889 5.257 50 30 JKEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1 ZINC000027522622 556286787 /nfs/dbraw/zinc/28/67/87/556286787.db2.gz ZPBLGYYAPWYXNB-DCBAJMHUSA-N 0 0 465.525 5.168 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)Nc2cccc(C)n2)[C@H]3c2cccs2)cc1 ZINC000018096213 556286974 /nfs/dbraw/zinc/28/69/74/556286974.db2.gz MYPHITKDWUVLHC-UZTOHYMASA-N 0 0 485.609 5.460 50 30 JKEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)Nc2cccc(Cl)c2)n1 ZINC000018096727 556286982 /nfs/dbraw/zinc/28/69/82/556286982.db2.gz FHAXCFWSUDVFPR-UHFFFAOYSA-N 0 0 496.402 5.714 50 30 JKEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000018107597 556288563 /nfs/dbraw/zinc/28/85/63/556288563.db2.gz VHRDKJPTQVRUAT-MHZLTWQESA-N 0 0 452.554 6.152 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)[C@H]2c1ccc(C(F)(F)F)cc1 ZINC000018116212 556289646 /nfs/dbraw/zinc/28/96/46/556289646.db2.gz JPMTYYYQQDFFJS-SANMLTNESA-N 0 0 490.525 7.162 50 30 JKEARN Cc1ccc(C(=O)C2=C(N)N(c3ccccc3)C3=C(C(=O)CCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000027531053 556291348 /nfs/dbraw/zinc/29/13/48/556291348.db2.gz QBXOJTGQUYVOGW-VWLOTQADSA-N 0 0 479.536 5.567 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000018126393 556291575 /nfs/dbraw/zinc/29/15/75/556291575.db2.gz GGWFSVRNECHTQT-IBVKSMDESA-N 0 0 493.625 5.059 50 30 JKEARN C=CCc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1OCCOc1ccc(C)cc1 ZINC000027531680 556292109 /nfs/dbraw/zinc/29/21/09/556292109.db2.gz DNBRGJPNAISJFY-RCCKNPSSSA-N 0 0 455.601 5.021 50 30 JKEARN C=CCn1c(SCc2nc3ccccc3s2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000013096989 556292392 /nfs/dbraw/zinc/29/23/92/556292392.db2.gz WZCUOYMYFRVIJA-UHFFFAOYSA-N 0 0 499.687 5.064 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccc(C)c(Cl)c1 ZINC000018130837 556292596 /nfs/dbraw/zinc/29/25/96/556292596.db2.gz JJAFMDRGIXDCEZ-NWIBBQCFSA-N 0 0 478.401 5.457 50 30 JKEARN CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000018137777 556292903 /nfs/dbraw/zinc/29/29/03/556292903.db2.gz ZVXNSLLIGIHBLO-QHCPKHFHSA-N 0 0 456.508 6.504 50 30 JKEARN COc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)cc(OC)c1OC ZINC000027533693 556293273 /nfs/dbraw/zinc/29/32/73/556293273.db2.gz LMKKNFVWGQSUMD-LZYBPNLTSA-N 0 0 472.872 5.276 50 30 JKEARN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000018143539 556293677 /nfs/dbraw/zinc/29/36/77/556293677.db2.gz XZWLZKXIAWPSPH-KWMCUTETSA-N 0 0 472.541 5.398 50 30 JKEARN O=C(c1ccccc1)N1c2ccccc2N=C2C[C@@H](c3ccco3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000018145847 556294027 /nfs/dbraw/zinc/29/40/27/556294027.db2.gz XMCUISIXYCDHFZ-PBBNMVCDSA-N 0 0 494.978 7.147 50 30 JKEARN O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCCO2 ZINC000013097591 556294400 /nfs/dbraw/zinc/29/44/00/556294400.db2.gz JNPJAYYTHSNFBH-JXMROGBWSA-N 0 0 480.520 5.368 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000027547520 556294909 /nfs/dbraw/zinc/29/49/09/556294909.db2.gz RYJSPVRGJMJERI-HFJWLAOPSA-N 0 0 458.558 5.888 50 30 JKEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547553 556294917 /nfs/dbraw/zinc/29/49/17/556294917.db2.gz FDHYUZQNPVQMSV-QFIPXVFZSA-N 0 0 455.480 5.343 50 30 JKEARN COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000027547895 556295061 /nfs/dbraw/zinc/29/50/61/556295061.db2.gz WQEIHSQIQUXCQK-QFIPXVFZSA-N 0 0 456.464 5.321 50 30 JKEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547723 556295105 /nfs/dbraw/zinc/29/51/05/556295105.db2.gz YSJNAXJNTNNCLV-JOCHJYFZSA-N 0 0 467.472 5.116 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547801 556295182 /nfs/dbraw/zinc/29/51/82/556295182.db2.gz HQIZNHVEXPWUAM-QHCPKHFHSA-N 0 0 498.501 5.677 50 30 JKEARN CCc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000027547582 556295198 /nfs/dbraw/zinc/29/51/98/556295198.db2.gz ILQURCIEJROSQA-HSZRJFAPSA-N 0 0 454.492 5.874 50 30 JKEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000027547798 556295231 /nfs/dbraw/zinc/29/52/31/556295231.db2.gz HQIZNHVEXPWUAM-HSZRJFAPSA-N 0 0 498.501 5.677 50 30 JKEARN COc1ccc(/N=C/c2cc(/C=N/c3ccc(OC)cc3)c(S(=O)(=O)C(C)(C)C)s2)cc1 ZINC000027548644 556295488 /nfs/dbraw/zinc/29/54/88/556295488.db2.gz WUKDLZIAJDMOEC-RYQLWAFASA-N 0 0 470.616 5.839 50 30 JKEARN C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=O)N=C3SC(CC(C)C)=NN3C2=N)cc1 ZINC000027549664 556296079 /nfs/dbraw/zinc/29/60/79/556296079.db2.gz IXTFBNVNEVWXDR-RASFQVKSSA-N 0 0 488.613 5.538 50 30 JKEARN C=CCn1c(CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nn(C(=O)c2ccccc2)c1=S ZINC000027551347 556296369 /nfs/dbraw/zinc/29/63/69/556296369.db2.gz FRHDIMRCOHQNLJ-UHFFFAOYSA-N 0 0 477.674 6.374 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000018161793 556296590 /nfs/dbraw/zinc/29/65/90/556296590.db2.gz DCLDUPKHGXMGDM-NDEPHWFRSA-N 0 0 476.617 6.427 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccccc3)CC(=O)C2[C@@H]1c1ccc(N(C)C)cc1 ZINC000018163158 556296977 /nfs/dbraw/zinc/29/69/77/556296977.db2.gz KHIYDTVPGDTEBQ-CHJDUVSTSA-N 0 0 465.597 6.063 50 30 JKEARN Cc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(C)s1 ZINC000018163808 556296984 /nfs/dbraw/zinc/29/69/84/556296984.db2.gz WFTFVNFDKOGMMQ-KDYSTLNUSA-N 0 0 483.637 6.069 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C)cc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000018172542 556297538 /nfs/dbraw/zinc/29/75/38/556297538.db2.gz PKYQVIBVXARPFK-SMSORMJASA-N 0 0 466.581 6.314 50 30 JKEARN CCOC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000018173390 556297993 /nfs/dbraw/zinc/29/79/93/556297993.db2.gz JJYWGXPTOSJDRT-TVBXNAKKSA-N 0 0 458.539 5.437 50 30 JKEARN O=C1c2ccccc2C(=NS(=O)(=O)c2ccccc2)C=C1Nc1ccc(Cl)c(Cl)c1 ZINC000018178127 556298311 /nfs/dbraw/zinc/29/83/11/556298311.db2.gz ONAAWJHACKRWPJ-LHLOQNFPSA-N 0 0 457.338 5.364 50 30 JKEARN ClC(/C=N/c1ccc(Br)cc1)=C(Sc1ccccc1)Sc1ccccc1 ZINC000027571542 556298461 /nfs/dbraw/zinc/29/84/61/556298461.db2.gz PMXIRXMUYYQUJD-BUVRLJJBSA-N 0 0 460.849 8.144 50 30 JKEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1Cl ZINC000027572033 556298898 /nfs/dbraw/zinc/29/88/98/556298898.db2.gz PCEIFRQUWAAYIN-UHFFFAOYSA-N 0 0 463.961 5.629 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCCCC)cc1 ZINC000018180755 556299441 /nfs/dbraw/zinc/29/94/41/556299441.db2.gz MWWQBXFVUKMVLI-PMERELPUSA-N 0 0 488.672 7.589 50 30 JKEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000013100421 556299588 /nfs/dbraw/zinc/29/95/88/556299588.db2.gz RRMCKBRZIFTYFU-UHFFFAOYSA-N 0 0 483.515 5.817 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3F)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000018181503 556299721 /nfs/dbraw/zinc/29/97/21/556299721.db2.gz KNNLTRRVPXSFCZ-OLILMLBXSA-N 0 0 454.545 6.445 50 30 JKEARN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3Cl)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000018181972 556299722 /nfs/dbraw/zinc/29/97/22/556299722.db2.gz RMBIKHSYPXKBPM-OLILMLBXSA-N 0 0 471.000 6.959 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000018182024 556299779 /nfs/dbraw/zinc/29/97/79/556299779.db2.gz MNBZTUNTSGRTLI-MHZLTWQESA-N 0 0 476.617 6.427 50 30 JKEARN CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000018181636 556299789 /nfs/dbraw/zinc/29/97/89/556299789.db2.gz FGPXRJTZMFGGFV-PMERELPUSA-N 0 0 480.608 6.819 50 30 JKEARN C=CCn1c(COc2ccccc2F)nnc1SCc1csc(-c2ccc(OC)cc2OC)n1 ZINC000027593653 556300866 /nfs/dbraw/zinc/30/08/66/556300866.db2.gz SWTMYXBMPAFNBB-UHFFFAOYSA-N 0 0 498.605 5.615 50 30 JKEARN O=C1/C(=N\c2ccc(-c3ccccc3)cc2)c2ccccc2N1CN1CCC(Cc2ccccc2)CC1 ZINC000018193358 556301613 /nfs/dbraw/zinc/30/16/13/556301613.db2.gz ASJHWSKAWRCDPO-YJKCNMNRSA-N 0 0 485.631 6.733 50 30 JKEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@H]2c1cc(Cl)ccc1O ZINC000018196421 556303187 /nfs/dbraw/zinc/30/31/87/556303187.db2.gz MZKXCIBMNINZIV-RCDICMHDSA-N 0 0 489.984 5.544 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3cc(Cl)ccc3Cl)c(=O)c1[C@@H]2c1ccc(O)cc1 ZINC000018196388 556303198 /nfs/dbraw/zinc/30/31/98/556303198.db2.gz JFMAYEJPUAIUQJ-LJQANCHMSA-N 0 0 470.356 5.379 50 30 JKEARN COc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc1OCc1ccccc1 ZINC000018196836 556303405 /nfs/dbraw/zinc/30/34/05/556303405.db2.gz AGUXNFMDRLWXHY-HHHXNRCGSA-N 0 0 455.510 5.567 50 30 JKEARN Cc1ccsc1[C@@H]1c2c([nH]n(-c3ccccc3)c2=O)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018196877 556303424 /nfs/dbraw/zinc/30/34/24/556303424.db2.gz OJLSAUYXQQKHHI-BTYIYWSLSA-N 0 0 459.596 5.555 50 30 JKEARN COc1cc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)ccc1OCc1ccccc1 ZINC000018196831 556303449 /nfs/dbraw/zinc/30/34/49/556303449.db2.gz GFYIQDCGZHFTRZ-MHZLTWQESA-N 0 0 455.510 5.567 50 30 JKEARN Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(CCCC1=O)O2 ZINC000018196563 556303461 /nfs/dbraw/zinc/30/34/61/556303461.db2.gz DHTWIGYSWXIAMA-GDLZYMKVSA-N 0 0 476.576 6.350 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1cccc(C(F)(F)F)c1 ZINC000018197020 556303780 /nfs/dbraw/zinc/30/37/80/556303780.db2.gz AZLXNGAKUNZOLG-UHFFFAOYSA-N 0 0 467.491 6.078 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COc1cccc(Br)c1 ZINC000018197022 556303828 /nfs/dbraw/zinc/30/38/28/556303828.db2.gz RTEVSVNQMAMNMV-UHFFFAOYSA-N 0 0 478.390 5.821 50 30 JKEARN COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018197543 556304025 /nfs/dbraw/zinc/30/40/25/556304025.db2.gz IZHBUXWYLSGGAG-OWJWWREXSA-N 0 0 496.426 6.486 50 30 JKEARN CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018197564 556304059 /nfs/dbraw/zinc/30/40/59/556304059.db2.gz YFLPAOFLOIYWEN-MRDQGFSESA-N 0 0 461.583 6.122 50 30 JKEARN Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Cl)ccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018197735 556304337 /nfs/dbraw/zinc/30/43/37/556304337.db2.gz NLQRSUGGKOONTL-LMKMVOKYSA-N 0 0 488.012 6.559 50 30 JKEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc(OCc4ccccc4)cc3)C12 ZINC000018197942 556304487 /nfs/dbraw/zinc/30/44/87/556304487.db2.gz YQACJSSWLIQACK-CLOONOSVSA-N 0 0 454.555 5.334 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3c(Cl)cccc3Cl)C2)cc1OC ZINC000018197993 556304677 /nfs/dbraw/zinc/30/46/77/556304677.db2.gz QRDFSQJWBXVQMM-WHEQGISXSA-N 0 0 471.344 5.018 50 30 JKEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(OC)c(Cl)c2)c1 ZINC000013108318 556305430 /nfs/dbraw/zinc/30/54/30/556305430.db2.gz OSJDBZNJRIQECS-UHFFFAOYSA-N 0 0 491.396 5.636 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(Oc4ccccc4)c3)C2)cc1OC ZINC000018198514 556305472 /nfs/dbraw/zinc/30/54/72/556305472.db2.gz JOMHFZNXXIAXSB-WTYVLRPYSA-N 0 0 494.551 5.503 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(Oc4ccccc4)c3)C2)cc1OC ZINC000018198518 556305579 /nfs/dbraw/zinc/30/55/79/556305579.db2.gz JOMHFZNXXIAXSB-MMTVBGGISA-N 0 0 494.551 5.503 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@@H]3c2cccs2)cc1OC ZINC000018198571 556305644 /nfs/dbraw/zinc/30/56/44/556305644.db2.gz LIOJHLYHSAJKFK-SSOJOUAXSA-N 0 0 499.592 5.203 50 30 JKEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cccc(C)c2)C1 ZINC000027792553 556306896 /nfs/dbraw/zinc/30/68/96/556306896.db2.gz POQCRSIVOLJPCA-HSZRJFAPSA-N 0 0 451.570 5.673 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@H]2CC(=O)N(c3cccc(C)c3)C2)c(OC)c1 ZINC000027792544 556306981 /nfs/dbraw/zinc/30/69/81/556306981.db2.gz CGUXTAXBSLBXPD-QHCPKHFHSA-N 0 0 481.596 5.681 50 30 JKEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2C)C1 ZINC000027792686 556307207 /nfs/dbraw/zinc/30/72/07/556307207.db2.gz UBLPEFNUQLBKBZ-QHCPKHFHSA-N 0 0 451.570 5.673 50 30 JKEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)c(OC)c1 ZINC000027792646 556307272 /nfs/dbraw/zinc/30/72/72/556307272.db2.gz VRFHMENKUKHTSN-JOCHJYFZSA-N 0 0 497.595 5.382 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2sccc2C)OCO4)cc1OC ZINC000018199777 556307333 /nfs/dbraw/zinc/30/73/33/556307333.db2.gz LHQYZKWSAFOBOI-CPJLOUKISA-N 0 0 475.566 5.761 50 30 JKEARN CCCCC1CCC(c2nc(C#N)c(NC[C@@H](c3ccc(C)cc3)N3CCOCC3)o2)CC1 ZINC000027793513 556307497 /nfs/dbraw/zinc/30/74/97/556307497.db2.gz CXVNQSNMYDMYCS-GCKKQHTFSA-N 0 0 450.627 5.804 50 30 JKEARN COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018199990 556307513 /nfs/dbraw/zinc/30/75/13/556307513.db2.gz GYOSDWNUWCOOTD-MYYSRTQBSA-N 0 0 462.527 5.632 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3c2ccc(C)c(C)c2)OCO4)cc1OC ZINC000018199955 556307627 /nfs/dbraw/zinc/30/76/27/556307627.db2.gz SQHWZNNZQRSREE-WRONEBCDSA-N 0 0 483.564 6.008 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3c2ccccc2Cl)OCO4)cc1OC ZINC000018199983 556307637 /nfs/dbraw/zinc/30/76/37/556307637.db2.gz IFQHUJMDGIMFNA-RKOGDMNLSA-N 0 0 489.955 6.044 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4Cl)CC3=Nc3ccccc3N2C(=O)CCO)cc1 ZINC000027839532 556309051 /nfs/dbraw/zinc/30/90/51/556309051.db2.gz SKSIDSVGKRUUHZ-WRONEBCDSA-N 0 0 486.999 5.931 50 30 JKEARN C=CCN(C(=O)c1oc2c(cccc2F)c1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000013109675 556309425 /nfs/dbraw/zinc/30/94/25/556309425.db2.gz KVMYREPVWNSYDI-UHFFFAOYSA-N 0 0 470.547 5.240 50 30 JKEARN O=C1N/C(=N\N=C\c2ccccc2C(F)(F)F)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000018209117 556310214 /nfs/dbraw/zinc/31/02/14/556310214.db2.gz ONGRCSTYJSDDJW-HARKQDAYSA-N 0 0 459.465 5.184 50 30 JKEARN Cc1ccccc1OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000027988909 556311476 /nfs/dbraw/zinc/31/14/76/556311476.db2.gz UBBMZRNBMJFAMR-XMMPIXPASA-N 0 0 496.390 6.349 50 30 JKEARN C=CCNC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccc4c(c3)CCCC4)on1)CCCC2 ZINC000027989822 556311751 /nfs/dbraw/zinc/31/17/51/556311751.db2.gz ULFGQCFJOCIJEZ-UHFFFAOYSA-N 0 0 461.587 5.329 50 30 JKEARN O=C(Nc1ccc(Br)cc1F)Nc1c(=O)oc2ccccc2c1NC1CCCC1 ZINC000028048927 556313929 /nfs/dbraw/zinc/31/39/29/556313929.db2.gz RHAVCNSOVOARTB-UHFFFAOYSA-N 0 0 460.303 5.707 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2cccc(Cl)c2)cc1OC ZINC000028052569 556314601 /nfs/dbraw/zinc/31/46/01/556314601.db2.gz INVFHQVOKHSDNT-WAIKUNEKSA-N 0 0 450.922 5.612 50 30 JKEARN CCOc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000028052695 556314976 /nfs/dbraw/zinc/31/49/76/556314976.db2.gz IAWYYYCDLNPEHB-GKVSMKOHSA-N 0 0 476.529 5.063 50 30 JKEARN CCOc1ccccc1[C@@H]1c2c(C)noc2NC2=C1C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 ZINC000028052647 556315012 /nfs/dbraw/zinc/31/50/12/556315012.db2.gz FBKIIWLMPSGCDD-CRICUBBOSA-N 0 0 460.530 5.357 50 30 JKEARN C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3)n2)nc2ccc(Cl)cc2c1=O ZINC000013112770 556315071 /nfs/dbraw/zinc/31/50/71/556315071.db2.gz WFHYUIHIZXCGIN-UHFFFAOYSA-N 0 0 483.018 5.669 50 30 JKEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000018245900 556315592 /nfs/dbraw/zinc/31/55/92/556315592.db2.gz HBGODBLWTIDUFW-MLNTVTBVSA-N 0 0 489.597 5.649 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@@H]3c3ccc(F)cc3)C2)c1 ZINC000018250718 556316198 /nfs/dbraw/zinc/31/61/98/556316198.db2.gz DJRTZFBDRLDZCA-PIIWDFAUSA-N 0 0 456.517 5.755 50 30 JKEARN C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)c1ccc(Br)cc1 ZINC000013112988 556316193 /nfs/dbraw/zinc/31/61/93/556316193.db2.gz BDBIWMRGRMVRCR-INIZCTEOSA-N 0 0 472.408 5.478 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)c3ccccc3)cc1N[C@@H]2c1cccc(Cl)c1 ZINC000018250682 556316281 /nfs/dbraw/zinc/31/62/81/556316281.db2.gz HFLJXONATNMDAJ-AREMUKBSSA-N 0 0 456.973 6.793 50 30 JKEARN COc1cccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(F)cc3)C2)c1 ZINC000018250720 556316326 /nfs/dbraw/zinc/31/63/26/556316326.db2.gz DJRTZFBDRLDZCA-MMTVBGGISA-N 0 0 456.517 5.755 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H]3c3ccccc3)C2)cc1 ZINC000018250693 556316361 /nfs/dbraw/zinc/31/63/61/556316361.db2.gz YAYNSBQENZSMRD-NIYFSFCBSA-N 0 0 492.497 6.158 50 30 JKEARN COc1ccc2c(c1)c(/C=C1\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C1=O)cn2C ZINC000028182490 556316372 /nfs/dbraw/zinc/31/63/72/556316372.db2.gz YXTGIEVWXXZQBC-MWYAZZEHSA-N 0 0 480.347 6.689 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(OC)cc4)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182558 556316416 /nfs/dbraw/zinc/31/64/16/556316416.db2.gz FBBNYTSTQSRLSV-VYYCAZPPSA-N 0 0 469.537 6.182 50 30 JKEARN COc1cccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(C)=O)[C@H]3c3ccc(F)cc3)C2)c1 ZINC000018250722 556316579 /nfs/dbraw/zinc/31/65/79/556316579.db2.gz DJRTZFBDRLDZCA-NGOKVRLYSA-N 0 0 456.517 5.755 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(=O)C2[C@H]1c1cccs1 ZINC000018250740 556316585 /nfs/dbraw/zinc/31/65/85/556316585.db2.gz LYWQNZVLCGBJLO-ONOMSOESSA-N 0 0 470.638 7.229 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2ccccc21 ZINC000028182611 556316604 /nfs/dbraw/zinc/31/66/04/556316604.db2.gz DSZQKUWPPDTWGP-ROTLSHHCSA-N 0 0 464.348 7.163 50 30 JKEARN CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4Cl)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182610 556316617 /nfs/dbraw/zinc/31/66/17/556316617.db2.gz VMSAXEWRVHCHGS-KALUYTGESA-N 0 0 494.374 7.172 50 30 JKEARN CCn1cc(/C=C2\Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182567 556316660 /nfs/dbraw/zinc/31/66/60/556316660.db2.gz RVFXAAIHWRFIEN-MUXKCCDJSA-N 0 0 467.565 6.790 50 30 JKEARN Cn1cc(/C=C2\Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c2ccccc21 ZINC000028182615 556316678 /nfs/dbraw/zinc/31/66/78/556316678.db2.gz OVYHJOXLXGQDLL-MSXFZWOLSA-N 0 0 460.327 6.136 50 30 JKEARN COC(=O)c1cccc(-n2c(C)cc(/C=C3/S/C(=N/c4ccc(F)cc4)NC3=O)c2C)c1C ZINC000018254790 556316904 /nfs/dbraw/zinc/31/69/04/556316904.db2.gz QIEJIWNMDMHTJL-LPYMAVHISA-N 0 0 463.534 5.220 50 30 JKEARN CCN(CC)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(F)cc4)NC3=O)c2C)cc1 ZINC000018254829 556316911 /nfs/dbraw/zinc/31/69/11/556316911.db2.gz YYHPBSIMTIRLPQ-LFVJCYFKSA-N 0 0 462.594 5.971 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000018254420 556316941 /nfs/dbraw/zinc/31/69/41/556316941.db2.gz HLUQFNQIILJZMV-LJAQVGFWSA-N 0 0 472.673 7.707 50 30 JKEARN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000018254422 556316961 /nfs/dbraw/zinc/31/69/61/556316961.db2.gz HLUQFNQIILJZMV-GDLZYMKVSA-N 0 0 472.673 7.707 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)NC13CC4CC(CC(C4)C1)C3)[C@@H]2c1ccccc1 ZINC000018283909 556318591 /nfs/dbraw/zinc/31/85/91/556318591.db2.gz GHJRSVXUXSRDAC-FXIUYDPHSA-N 0 0 495.667 6.981 50 30 JKEARN COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1 ZINC000018277036 556318687 /nfs/dbraw/zinc/31/86/87/556318687.db2.gz HMLHXJUPWMTLFN-HHHXNRCGSA-N 0 0 480.564 5.930 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000018286111 556318946 /nfs/dbraw/zinc/31/89/46/556318946.db2.gz OHMXCTHUTYFUBL-DNOBIOAJSA-N 0 0 471.513 5.592 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000018286114 556318950 /nfs/dbraw/zinc/31/89/50/556318950.db2.gz OHMXCTHUTYFUBL-MYUZEXMDSA-N 0 0 471.513 5.592 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(Cl)cc2)cc1OC ZINC000018285558 556318988 /nfs/dbraw/zinc/31/89/88/556318988.db2.gz OIBFQQVVLVEPFR-XRHLQHRESA-N 0 0 460.961 6.337 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)c3ccccc3)[C@@H]2c2c[nH]c3ccccc32)C1 ZINC000018322584 556319175 /nfs/dbraw/zinc/31/91/75/556319175.db2.gz SMLFIUCOHLDJME-MUUNZHRXSA-N 0 0 461.565 6.625 50 30 biogenic JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1c(F)cccc1Cl ZINC000018322849 556319295 /nfs/dbraw/zinc/31/92/95/556319295.db2.gz CEXXYICJEKMXLY-MUUNZHRXSA-N 0 0 488.990 6.865 50 30 JKEARN CC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(C(C)(C)C)cc3)CC(=O)C2[C@H]1c1ccncc1 ZINC000018286775 556319317 /nfs/dbraw/zinc/31/93/17/556319317.db2.gz MLASCQDFELZPIC-PZGXJGMVSA-N 0 0 465.597 6.300 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C4CC4)[C@@H]3c3cccnc3)C2)cc1OC ZINC000018323908 556319576 /nfs/dbraw/zinc/31/95/76/556319576.db2.gz BUHHCAPCQHGITF-ONOMSOESSA-N 0 0 495.579 5.409 50 30 JKEARN Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2cccc(Cl)c2)n1 ZINC000018456308 556321433 /nfs/dbraw/zinc/32/14/33/556321433.db2.gz IFUAJDJYLSHWPV-UHFFFAOYSA-N 0 0 463.756 6.166 50 30 JKEARN CCCOc1c(Br)cc(Br)cc1/C=N/c1sc2c(c1C#N)CCCC2 ZINC000018996975 556326610 /nfs/dbraw/zinc/32/66/10/556326610.db2.gz DORGIMVFIFPATP-FOKLQQMPSA-N 0 0 482.241 6.563 50 30 JKEARN Cc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccc(Br)o4)ns3)sc2c1 ZINC000028405290 556332904 /nfs/dbraw/zinc/33/29/04/556332904.db2.gz UHRPUTQDXMQRIU-UHFFFAOYSA-N 0 0 454.758 6.373 50 30 JKEARN Cc1cc(OCc2nc(C#N)c(N3CCC(c4nc5ccccc5s4)CC3)o2)ccc1Cl ZINC000028405508 556332939 /nfs/dbraw/zinc/33/29/39/556332939.db2.gz FPQNEQLICYFQRP-UHFFFAOYSA-N 0 0 464.978 6.081 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000019315110 556340520 /nfs/dbraw/zinc/34/05/20/556340520.db2.gz LDFPTMMYIKYQCQ-JOCHJYFZSA-N 0 0 488.422 5.548 50 30 JKEARN Cc1ccccc1-c1c2c(N)c(C(=O)c3ccc(Br)cc3)sc2nc(N)c1C#N ZINC000019337721 556342966 /nfs/dbraw/zinc/34/29/66/556342966.db2.gz IKEFCRVARDHWHC-UHFFFAOYSA-N 0 0 463.360 5.301 50 30 JKEARN CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccs1 ZINC000013127325 556342999 /nfs/dbraw/zinc/34/29/99/556342999.db2.gz VQNMHSMVRBJMQR-CYBMUJFWSA-N 0 0 457.650 5.348 50 30 JKEARN CCn1cnnc1SCC(=O)Nc1sc2c(c1C#N)C=C(/C=C/c1ccc(C)o1)CC2(C)C ZINC000013128896 556349537 /nfs/dbraw/zinc/34/95/37/556349537.db2.gz BLNOZQPLGNYQHE-VQHVLOKHSA-N 0 0 479.631 5.642 50 30 JKEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 ZINC000013128943 556349920 /nfs/dbraw/zinc/34/99/20/556349920.db2.gz ZNPHSLHLRCLVOA-VWLOTQADSA-N 0 0 452.627 6.767 50 30 JKEARN COc1ccc2c(c1)c(CC(=O)OCc1ccc(C#N)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000013129013 556350319 /nfs/dbraw/zinc/35/03/19/556350319.db2.gz TVCIRVAKNWEWDT-UHFFFAOYSA-N 0 0 472.928 5.458 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000019535948 556352991 /nfs/dbraw/zinc/35/29/91/556352991.db2.gz PCYFNTSSCWGCPH-RUZDIDTESA-N 0 0 461.558 5.051 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2OC(C)C)C2=C(CC(C)(C)CC2=O)N1 ZINC000019536714 556353282 /nfs/dbraw/zinc/35/32/82/556353282.db2.gz GVCHAAWXLMRZIJ-AREMUKBSSA-N 0 0 459.586 5.821 50 30 JKEARN C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2ccccc2c1 ZINC000013132196 556358747 /nfs/dbraw/zinc/35/87/47/556358747.db2.gz ZPQYZBKDVBZEHV-GOSISDBHSA-N 0 0 452.535 6.047 50 30 JKEARN C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2ccccc2c1 ZINC000013132200 556358771 /nfs/dbraw/zinc/35/87/71/556358771.db2.gz ZPQYZBKDVBZEHV-SFHVURJKSA-N 0 0 452.535 6.047 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O ZINC000019638652 556359061 /nfs/dbraw/zinc/35/90/61/556359061.db2.gz KZYMTJLJRLRFOP-NRFANRHFSA-N 0 0 459.970 5.144 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019760483 556366409 /nfs/dbraw/zinc/36/64/09/556366409.db2.gz FLWOOBRCULHABD-JIPXPUAJSA-N 0 0 457.570 5.630 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC(C)C ZINC000019761368 556366841 /nfs/dbraw/zinc/36/68/41/556366841.db2.gz FGRPUMPYWFJMLK-NFQMXDRXSA-N 0 0 475.585 5.407 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000019761639 556367074 /nfs/dbraw/zinc/36/70/74/556367074.db2.gz MHSHLKOFHPUNPT-DYAGGBNNSA-N 0 0 461.558 5.104 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1Br ZINC000019762110 556367115 /nfs/dbraw/zinc/36/71/15/556367115.db2.gz BIBYABZCDDPSRZ-GIIVHJRKSA-N 0 0 494.429 6.152 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(Cl)c1 ZINC000019761588 556367126 /nfs/dbraw/zinc/36/71/26/556367126.db2.gz AMYWHFYWSGWPSB-KOSHJBKYSA-N 0 0 451.950 5.273 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019761597 556367172 /nfs/dbraw/zinc/36/71/72/556367172.db2.gz DYYZYOYJLJNELC-FUFSCUOVSA-N 0 0 479.576 5.540 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019762637 556367461 /nfs/dbraw/zinc/36/74/61/556367461.db2.gz JSWLGXVJSXIICK-NEKDWFFYSA-N 0 0 480.564 5.065 50 30 JKEARN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019762650 556367499 /nfs/dbraw/zinc/36/74/99/556367499.db2.gz XNRULAKNJFTCMV-LXFBAYGMSA-N 0 0 465.549 5.497 50 30 JKEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccncc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019762543 556367506 /nfs/dbraw/zinc/36/75/06/556367506.db2.gz VRVYMIQDHOYEAQ-FIPFOOKPSA-N 0 0 480.564 5.065 50 30 JKEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O ZINC000019770159 556367515 /nfs/dbraw/zinc/36/75/15/556367515.db2.gz MGIWMBVAJDGKFO-IQGLISFBSA-N 0 0 481.976 5.367 50 30 JKEARN COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c1OC ZINC000019770190 556367678 /nfs/dbraw/zinc/36/76/78/556367678.db2.gz BELUHBIMHWJRBB-AVRWGWEMSA-N 0 0 496.003 5.670 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000019770810 556368070 /nfs/dbraw/zinc/36/80/70/556368070.db2.gz VLTSWXSDSBENGT-AREMUKBSSA-N 0 0 475.585 5.094 50 30 JKEARN COc1ccc(OC)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000019770811 556368113 /nfs/dbraw/zinc/36/81/13/556368113.db2.gz VLTSWXSDSBENGT-SANMLTNESA-N 0 0 475.585 5.094 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019772454 556368759 /nfs/dbraw/zinc/36/87/59/556368759.db2.gz MTWHQAGVRJHPHU-WNCULLNHSA-N 0 0 471.597 5.680 50 30 biogenic JKEARN COCc1cc(C)nc(N=NCc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1C#N ZINC000030738744 556370883 /nfs/dbraw/zinc/37/08/83/556370883.db2.gz WFMBKKLPUNWHAM-NVJOKUIPSA-N 0 0 485.422 5.573 50 30 JKEARN C=CCNC(=S)NN=c1cc(-c2ccccc2)c2cc3c(-c4ccccc4)coc3c(C)c2o1 ZINC000030822728 556375107 /nfs/dbraw/zinc/37/51/07/556375107.db2.gz QAISJJUPFDSBCL-QCWLDUFUSA-N 0 0 465.578 6.287 50 30 JKEARN Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(Cc2cccc3ccccc32)n1-c1ccccc1 ZINC000030836224 556375862 /nfs/dbraw/zinc/37/58/62/556375862.db2.gz QLTKGCIPLCRBPB-UHFFFAOYSA-N 0 0 477.593 5.480 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000019798998 556376102 /nfs/dbraw/zinc/37/61/02/556376102.db2.gz DAHADZRPPHWWRU-HJPURHCSSA-N 0 0 472.368 5.537 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCc1ccccc1Cl ZINC000019804636 556379099 /nfs/dbraw/zinc/37/90/99/556379099.db2.gz NHMBBXZJQAFHBA-XMMPIXPASA-N 0 0 471.940 5.660 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000019805194 556379104 /nfs/dbraw/zinc/37/91/04/556379104.db2.gz OBOBVQFXDFJQQX-RBTNQOKQSA-N 0 0 485.580 5.653 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc2ccccc21 ZINC000019804977 556379109 /nfs/dbraw/zinc/37/91/09/556379109.db2.gz GIERQWPCPRRVJW-HRFSGMKKSA-N 0 0 453.538 5.383 50 30 JKEARN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000019805404 556379113 /nfs/dbraw/zinc/37/91/13/556379113.db2.gz ZLRWBVRNJWNASS-ZBLYBZFDSA-N 0 0 486.568 5.832 50 30 JKEARN COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000019805420 556379445 /nfs/dbraw/zinc/37/94/45/556379445.db2.gz POBPEYKRVDDYQW-KMRXNPHXSA-N 0 0 487.596 5.638 50 30 JKEARN CCCCCOC(=O)C1=CNC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000019806067 556379496 /nfs/dbraw/zinc/37/94/96/556379496.db2.gz YQGGRTXSBQDWQO-MHZLTWQESA-N 0 0 475.585 5.585 50 30 JKEARN CCCCCOC(=O)C1=CNC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000019806065 556379507 /nfs/dbraw/zinc/37/95/07/556379507.db2.gz YQGGRTXSBQDWQO-HHHXNRCGSA-N 0 0 475.585 5.585 50 30 JKEARN C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nnc1-c1ccc(Cl)cc1 ZINC000019810391 556381362 /nfs/dbraw/zinc/38/13/62/556381362.db2.gz UCKHVGRPWUZTLB-UHFFFAOYSA-N 0 0 456.015 5.362 50 30 JKEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000019827917 556397347 /nfs/dbraw/zinc/39/73/47/556397347.db2.gz CQMPUAJUSILMGV-QHCPKHFHSA-N 0 0 466.375 5.203 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019827828 556397388 /nfs/dbraw/zinc/39/73/88/556397388.db2.gz NLURSVNUYPGBDT-HOYKHHGWSA-N 0 0 451.950 5.273 50 30 JKEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019827822 556397396 /nfs/dbraw/zinc/39/73/96/556397396.db2.gz NLURSVNUYPGBDT-MHECFPHRSA-N 0 0 451.950 5.273 50 30 JKEARN CN(C)c1ccc(CN=Nc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)cc1 ZINC000031829223 556408605 /nfs/dbraw/zinc/40/86/05/556408605.db2.gz NWAIECNUWFYYKZ-QFEZKATASA-N 0 0 465.966 5.821 50 30 JKEARN CCOC(=O)Cc1csc(N=NCc2ccc(OCc3c(F)cccc3Cl)c(OC)c2)n1 ZINC000031833920 556408814 /nfs/dbraw/zinc/40/88/14/556408814.db2.gz LDTBLUODSFKIAS-GATIEOLUSA-N 0 0 477.945 5.075 50 30 JKEARN COc1ccc(-c2csc(N=NC3C[C@@H](c4ccccc4)Oc4ccc(C)cc43)n2)cc1OC ZINC000031937031 556411540 /nfs/dbraw/zinc/41/15/40/556411540.db2.gz BKXPULAVRGOJAE-FGWAUOBPSA-N 0 0 471.582 6.476 50 30 JKEARN C=CCOc1c(Br)cc(Br)cc1/C=C1\Sc2ccccc2C1=O ZINC000032138843 556432730 /nfs/dbraw/zinc/43/27/30/556432730.db2.gz ARTKVOGHFAJGAJ-SXGWCWSVSA-N 0 0 452.167 6.106 50 30 JKEARN C[C@H](NC(=O)c1ccccc1Sc1ccccc1C#N)c1ccc(OCc2cccnc2)cc1 ZINC000032252680 556434077 /nfs/dbraw/zinc/43/40/77/556434077.db2.gz FMGIQTKBZUWTEF-FQEVSTJZSA-N 0 0 465.578 6.174 50 30 JKEARN C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc(C)cc1F ZINC000032579594 556446858 /nfs/dbraw/zinc/44/68/58/556446858.db2.gz NKIMLSZRKZVLCN-UHFFFAOYSA-N 0 0 466.582 5.100 50 30 JKEARN CCOC(=O)[C@H]1CCCN(c2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)C1 ZINC000032594137 556448527 /nfs/dbraw/zinc/44/85/27/556448527.db2.gz ROWALGQTFKJWFS-SFHVURJKSA-N 0 0 465.937 5.225 50 30 JKEARN COc1cc(C(=O)/C(=C/c2cccc3ccccc23)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000032642211 556465483 /nfs/dbraw/zinc/46/54/83/556465483.db2.gz WMJVZPLHUCSLJM-JCMHNJIXSA-N 0 0 464.521 6.165 50 30 JKEARN O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000032655151 556466221 /nfs/dbraw/zinc/46/62/21/556466221.db2.gz RMPMUWXMXLJUDN-IBGZPJMESA-N 0 0 467.953 5.419 50 30 JKEARN Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000032718838 556473562 /nfs/dbraw/zinc/47/35/62/556473562.db2.gz MZUDMMYZSWREFI-OAHLLOKOSA-N 0 0 454.555 5.004 50 30 JKEARN C=CCn1c(Sc2nc(-c3cccnc3)nc3ccccc32)nnc1-c1ccccc1OC ZINC000032856141 556512642 /nfs/dbraw/zinc/51/26/42/556512642.db2.gz BDYLHMPFQLBWOH-UHFFFAOYSA-N 0 0 452.543 5.296 50 30 JKEARN N#Cc1ccccc1NC(=O)c1oc2ccc(F)cc2c1-c1cc(C#N)c(=O)n(C2CCCCC2)c1 ZINC000032913478 556537950 /nfs/dbraw/zinc/53/79/50/556537950.db2.gz MGZIJZSMIURYAQ-UHFFFAOYSA-N 0 0 480.499 5.901 50 30 JKEARN N#Cc1cc(-c2c3cc(F)ccc3oc2C(=O)Nc2cccc(C(F)(F)F)c2)cn(C2CC2)c1=O ZINC000032913475 556538032 /nfs/dbraw/zinc/53/80/32/556538032.db2.gz YWYOPJXTMQULJH-UHFFFAOYSA-N 0 0 481.405 5.878 50 30 JKEARN N#Cc1cccc(NC(=O)c2oc3ccc(F)cc3c2-c2cc(C#N)c(=O)n(C3CCCCC3)c2)c1 ZINC000032913479 556538094 /nfs/dbraw/zinc/53/80/94/556538094.db2.gz UNPJYGDGNVJQSL-UHFFFAOYSA-N 0 0 480.499 5.901 50 30 JKEARN CCCOc1ccccc1NC(=O)c1oc2ccc(F)cc2c1-c1cc(C#N)c(=O)n(C2CC2)c1 ZINC000032913486 556538117 /nfs/dbraw/zinc/53/81/17/556538117.db2.gz XRKDMRUZIUBNMX-UHFFFAOYSA-N 0 0 471.488 5.648 50 30 JKEARN CSc1nc(-c2cccs2)nc(C)c1C(=O)Nc1ccc(Oc2ccccc2C#N)nc1 ZINC000032915383 556539032 /nfs/dbraw/zinc/53/90/32/556539032.db2.gz LZLSBYVEDUXXEF-UHFFFAOYSA-N 0 0 459.556 5.547 50 30 JKEARN Cc1cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)c(C)n1-c1ccc(Br)cc1 ZINC000032916768 556540965 /nfs/dbraw/zinc/54/09/65/556540965.db2.gz OOHZXBAOYRSDNY-LPYMAVHISA-N 0 0 480.431 6.365 50 30 JKEARN Cc1cc(S[C@H](C)C(=O)NCc2cccc(NC(=O)C(C)C)c2)n2c3ccccc3nc2c1C#N ZINC000032933203 556548950 /nfs/dbraw/zinc/54/89/50/556548950.db2.gz REZYIXXRTHNHDA-GOSISDBHSA-N 0 0 485.613 5.059 50 30 JKEARN CCOc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943062 556553381 /nfs/dbraw/zinc/55/33/81/556553381.db2.gz WCACJCDMKWBXEQ-UHFFFAOYSA-N 0 0 486.572 5.024 50 30 biogenic JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2C)cc1OC ZINC000032943064 556553417 /nfs/dbraw/zinc/55/34/17/556553417.db2.gz HJOZZKJRTNYMSH-UHFFFAOYSA-N 0 0 470.573 5.243 50 30 biogenic JKEARN CCOc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943040 556553421 /nfs/dbraw/zinc/55/34/21/556553421.db2.gz VOUWLDDCSGFZDY-UHFFFAOYSA-N 0 0 469.589 5.073 50 30 JKEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C)cc2C)c1 ZINC000032943073 556553441 /nfs/dbraw/zinc/55/34/41/556553441.db2.gz VRSNNFZQMAXRER-UHFFFAOYSA-N 0 0 470.573 5.243 50 30 JKEARN COc1ccccc1NC(=NC(=O)c1ccccc1Br)NCCc1c[nH]c2ccccc12 ZINC000032943049 556553456 /nfs/dbraw/zinc/55/34/56/556553456.db2.gz VYNHPDQOUXCYLM-UHFFFAOYSA-N 0 0 491.389 5.380 50 30 JKEARN CCOc1ccc(NC(=NC(=O)c2cccc(OC)c2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943031 556553475 /nfs/dbraw/zinc/55/34/75/556553475.db2.gz OYYASIPXOHTKOH-UHFFFAOYSA-N 0 0 456.546 5.016 50 30 biogenic JKEARN Cc1ccccc1NC(=NC(=O)c1ccc(Br)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943123 556553520 /nfs/dbraw/zinc/55/35/20/556553520.db2.gz JVYFDGQIEFXQEN-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN Cc1cccc(NC(=NC(=O)c2ccc(Br)cc2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943125 556553531 /nfs/dbraw/zinc/55/35/31/556553531.db2.gz PKMKFGJFYVQLAR-UHFFFAOYSA-N 0 0 475.390 5.679 50 30 JKEARN COc1cc(OC)cc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(Cl)cc2C)c1 ZINC000032943079 556553538 /nfs/dbraw/zinc/55/35/38/556553538.db2.gz SLIHHDWAYSJCCZ-UHFFFAOYSA-N 0 0 490.991 5.588 50 30 JKEARN CCOc1ccccc1C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1OC ZINC000032943148 556553649 /nfs/dbraw/zinc/55/36/49/556553649.db2.gz YZONVAPGBCBHQO-UHFFFAOYSA-N 0 0 456.546 5.016 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2cccc(Br)c2)NCCc2c[nH]c3ccccc23)c1 ZINC000032943161 556553933 /nfs/dbraw/zinc/55/39/33/556553933.db2.gz XFKKWPJQPZQTGP-UHFFFAOYSA-N 0 0 489.417 5.933 50 30 JKEARN O=C(CCC(=O)N1CCCCCC1)NC(=NCCc1c[nH]c2ccccc12)Nc1ccccc1 ZINC000032943156 556553950 /nfs/dbraw/zinc/55/39/50/556553950.db2.gz RSPWSNZMAIOKQP-UHFFFAOYSA-N 0 0 459.594 5.127 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1)c1cccc(Br)c1 ZINC000032943157 556553963 /nfs/dbraw/zinc/55/39/63/556553963.db2.gz RLUJXQPPLKZLDP-UHFFFAOYSA-N 0 0 461.363 5.371 50 30 JKEARN Cc1ccc(NC(=NC(=O)c2cccc(Br)c2)NCCc2c[nH]c3ccccc23)c(C)c1 ZINC000032943159 556553983 /nfs/dbraw/zinc/55/39/83/556553983.db2.gz VDFDHILJSQFLRB-UHFFFAOYSA-N 0 0 489.417 5.988 50 30 JKEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(Cl)ccc2C)c1 ZINC000032943240 556554120 /nfs/dbraw/zinc/55/41/20/556554120.db2.gz AOGJMWJQKHRILG-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(Cl)ccc2C)cc1 ZINC000032943251 556554130 /nfs/dbraw/zinc/55/41/30/556554130.db2.gz KUUHCXLKVIXCJF-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN Cc1ccc(Cl)cc1NC(=NC(=O)c1ccc(F)c(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943256 556554167 /nfs/dbraw/zinc/55/41/67/556554167.db2.gz UCPWIDDJRPVXGU-UHFFFAOYSA-N 0 0 483.374 6.363 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1)c1cccc(F)c1 ZINC000032943269 556554368 /nfs/dbraw/zinc/55/43/68/556554368.db2.gz DVTQUDFXRWETOP-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1Cl)NCCc1c[nH]c2ccccc12 ZINC000032943298 556554401 /nfs/dbraw/zinc/55/44/01/556554401.db2.gz MKGPWQIRRVUKJN-UHFFFAOYSA-N 0 0 481.383 5.924 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1F)NCCc1c[nH]c2ccccc12 ZINC000032943289 556554406 /nfs/dbraw/zinc/55/44/06/556554406.db2.gz JQGRIFYFVDPBBT-UHFFFAOYSA-N 0 0 464.928 5.410 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c[nH]c2ccccc12 ZINC000032943288 556554417 /nfs/dbraw/zinc/55/44/17/556554417.db2.gz AMSWRNPHFNVCLI-UHFFFAOYSA-N 0 0 481.383 5.924 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943286 556554457 /nfs/dbraw/zinc/55/44/57/556554457.db2.gz VEGCSELXVHZRRI-UHFFFAOYSA-N 0 0 481.383 5.924 50 30 JKEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(C)c1)NCCc1c[nH]c2ccccc12 ZINC000032943294 556554460 /nfs/dbraw/zinc/55/44/60/556554460.db2.gz LDXBCBKMHOPCCJ-UHFFFAOYSA-N 0 0 460.965 5.579 50 30 JKEARN Cc1c(Cl)cccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCCc1c[nH]c2ccccc12 ZINC000032943305 556554476 /nfs/dbraw/zinc/55/44/76/556554476.db2.gz UKZSTYQVZSGNSI-UHFFFAOYSA-N 0 0 474.008 5.636 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCCc1c[nH]c2ccccc12 ZINC000032943372 556554784 /nfs/dbraw/zinc/55/47/84/556554784.db2.gz MGZKGQHCGRIHCL-UHFFFAOYSA-N 0 0 453.590 5.237 50 30 JKEARN CC(C)c1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)cc1 ZINC000032943354 556554787 /nfs/dbraw/zinc/55/47/87/556554787.db2.gz ZLSDBAXERAPQCD-UHFFFAOYSA-N 0 0 458.993 6.385 50 30 JKEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2ccc(C(C)C)cc2)c1 ZINC000032943353 556554792 /nfs/dbraw/zinc/55/47/92/556554792.db2.gz ZFCSWDUMHBJEKL-UHFFFAOYSA-N 0 0 454.574 5.741 50 30 biogenic JKEARN CCc1ccccc1NC(=NC(=O)c1ccc(NC(C)=O)cc1)NCCc1c[nH]c2ccccc12 ZINC000032943387 556554807 /nfs/dbraw/zinc/55/48/07/556554807.db2.gz WWHABRRXFBAOAM-UHFFFAOYSA-N 0 0 467.573 5.129 50 30 JKEARN CC(=O)Nc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2cc(C)ccc2C)c1 ZINC000032943337 556554819 /nfs/dbraw/zinc/55/48/19/556554819.db2.gz IYIIRPSVEBFHDV-UHFFFAOYSA-N 0 0 467.573 5.184 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1F)c1cccc(Br)c1 ZINC000032943435 556555014 /nfs/dbraw/zinc/55/50/14/556555014.db2.gz BMMXDVPWNOFCAT-UHFFFAOYSA-N 0 0 479.353 5.510 50 30 JKEARN COc1ccc(NC(=NC(=O)c2ccc(F)c(Cl)c2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943414 556555088 /nfs/dbraw/zinc/55/50/88/556555088.db2.gz LINKLISRHKRIKO-UHFFFAOYSA-N 0 0 499.373 6.063 50 30 JKEARN COc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943412 556555092 /nfs/dbraw/zinc/55/50/92/556555092.db2.gz PQPYDHQSTVVQFI-UHFFFAOYSA-N 0 0 464.928 5.410 50 30 JKEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NCCc2c[nH]c3ccccc23)cc1Cl ZINC000032943413 556555109 /nfs/dbraw/zinc/55/51/09/556555109.db2.gz NOIQQMYHCAKHFR-UHFFFAOYSA-N 0 0 464.928 5.410 50 30 JKEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(Br)c1)c1ccc(Cl)cc1 ZINC000032943497 556555368 /nfs/dbraw/zinc/55/53/68/556555368.db2.gz SMZURYRXGSYARM-UHFFFAOYSA-N 0 0 495.808 6.024 50 30 JKEARN COc1ccccc1N1CCN(C(=NC(=O)c2ccc(Cl)cc2)Nc2cccc(C)c2)CC1 ZINC000032946169 556560824 /nfs/dbraw/zinc/56/08/24/556560824.db2.gz OECPTAWHZPKTIY-UHFFFAOYSA-N 0 0 462.981 5.088 50 30 JKEARN C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccoc1C ZINC000032946277 556560846 /nfs/dbraw/zinc/56/08/46/556560846.db2.gz LLIHHLYSPXEHGI-UHFFFAOYSA-N 0 0 458.587 5.373 50 30 JKEARN Cc1cc(C)cc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C3CCCCC3)c2)c1 ZINC000032957967 556571916 /nfs/dbraw/zinc/57/19/16/556571916.db2.gz HRDKDDNXUOWLJP-UHFFFAOYSA-N 0 0 483.568 5.091 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccc2Cl)cc1 ZINC000008438771 562939275 /nfs/dbraw/zinc/93/92/75/562939275.db2.gz DDFICWWMTGTEPT-VWLOTQADSA-N 0 0 486.955 5.651 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccc2Cl)cc1 ZINC000008438769 562939302 /nfs/dbraw/zinc/93/93/02/562939302.db2.gz DDFICWWMTGTEPT-RUZDIDTESA-N 0 0 486.955 5.651 50 30 JKEARN N#Cc1ccccc1NC(=O)c1sc(Nc2ccccc2)c(-c2nc3ccccc3s2)c1N ZINC000059933297 563209400 /nfs/dbraw/zinc/20/94/00/563209400.db2.gz ZRQJRXUUAULCPD-QFIPXVFZSA-N 0 0 467.579 5.723 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000008438776 569589770 /nfs/dbraw/zinc/58/97/70/569589770.db2.gz XQOSCPHVEBIVBK-RUZDIDTESA-N 0 0 486.955 5.651 50 30 JKEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008440075 569589845 /nfs/dbraw/zinc/58/98/45/569589845.db2.gz LFEOLSIYFSHSOH-MHZLTWQESA-N 0 0 484.596 5.362 50 30 JKEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(Cl)cc3)c2C#N)cc1 ZINC000008440194 569590008 /nfs/dbraw/zinc/59/00/08/569590008.db2.gz NOYZZXWBUAWTFM-UHFFFAOYSA-N 0 0 485.996 6.680 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3Cl)c2C#N)cc1 ZINC000008440193 569590040 /nfs/dbraw/zinc/59/00/40/569590040.db2.gz NJGCJPJIKWKFBD-UHFFFAOYSA-N 0 0 469.997 6.980 50 30 JKEARN COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000008440128 569590066 /nfs/dbraw/zinc/59/00/66/569590066.db2.gz RVSVIMCBUBREHN-ZBLYBZFDSA-N 0 0 465.553 5.091 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008440600 569590068 /nfs/dbraw/zinc/59/00/68/569590068.db2.gz JMPUIRYWWOXSLF-DEOSSOPVSA-N 0 0 463.574 5.164 50 30 JKEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Br)s2)C2=C(CC(C)(C)CC2=O)N1 ZINC000008440140 569590072 /nfs/dbraw/zinc/59/00/72/569590072.db2.gz ABNRVJKBCAEBES-HXUWFJFHSA-N 0 0 472.408 5.148 50 30 JKEARN CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)c2C#N)cc1 ZINC000008441109 569590106 /nfs/dbraw/zinc/59/01/06/569590106.db2.gz PTOOUKPREUYIBO-UHFFFAOYSA-N 0 0 479.605 6.725 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C ZINC000008440908 569590110 /nfs/dbraw/zinc/59/01/10/569590110.db2.gz ZKFWXLKOSJCQTO-AREMUKBSSA-N 0 0 494.031 6.313 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C ZINC000008440822 569590121 /nfs/dbraw/zinc/59/01/21/569590121.db2.gz HZXFNGIEHLHJOJ-VWLOTQADSA-N 0 0 465.977 5.677 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(COc2ccc(Cl)cc2)c(C)cc1C ZINC000008440903 569590158 /nfs/dbraw/zinc/59/01/58/569590158.db2.gz ZKFWXLKOSJCQTO-SANMLTNESA-N 0 0 494.031 6.313 50 30 JKEARN Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)cc(C)c3)n2)cc1 ZINC000008441315 569590256 /nfs/dbraw/zinc/59/02/56/569590256.db2.gz HIIXOIVSIVJIMJ-UHFFFAOYSA-N 0 0 463.606 6.943 50 30 JKEARN CCOC(=O)CSc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N ZINC000008441152 569590280 /nfs/dbraw/zinc/59/02/80/569590280.db2.gz BPKPVCRDMLJHPA-UHFFFAOYSA-N 0 0 453.361 5.705 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)cc1C ZINC000008441734 569590423 /nfs/dbraw/zinc/59/04/23/569590423.db2.gz WONFWSCRTWEADU-VWLOTQADSA-N 0 0 483.967 5.816 50 30 JKEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 ZINC000008441708 569590443 /nfs/dbraw/zinc/59/04/43/569590443.db2.gz UNGRSTTUHHKJII-HSZRJFAPSA-N 0 0 475.969 5.569 50 30 JKEARN CCCOc1ccccc1[C@H]1CC(=O)C2C(=Nc3ccccc3N(C(C)=O)[C@H]2c2ccc(OC)cc2)C1 ZINC000008445111 569590603 /nfs/dbraw/zinc/59/06/03/569590603.db2.gz PJBRAPMNULBSBF-UVDDSOTQSA-N 0 0 496.607 6.405 50 30 JKEARN COc1ccc(/N=C2\S/C(=C\c3cn(CCOc4ccccc4)c4ccccc34)C(=O)N2C)cc1 ZINC000008450484 569590810 /nfs/dbraw/zinc/59/08/10/569590810.db2.gz HQGCWQATRZDRFK-BGTPXQLESA-N 0 0 483.593 5.963 50 30 JKEARN O=C1N(Cc2ccccc2Cl)c2ccccc2[C@@]1(O)[C@@H]1CCCC(=Cc2ccccc2)C1=O ZINC000055103864 569590881 /nfs/dbraw/zinc/59/08/81/569590881.db2.gz ITHYDABYXATOJU-GDRVNBLGSA-N 0 0 457.957 5.527 50 30 JKEARN O=C1N(Cc2ccccc2Cl)c2ccccc2[C@@]1(O)[C@H]1CCCC(=Cc2ccccc2)C1=O ZINC000055103863 569590892 /nfs/dbraw/zinc/59/08/92/569590892.db2.gz ITHYDABYXATOJU-YSPZHJIUSA-N 0 0 457.957 5.527 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)S/C1=N/c1ccccc1 ZINC000008451850 569590914 /nfs/dbraw/zinc/59/09/14/569590914.db2.gz QYTAMAVRBPCAEG-MNEJGJRCSA-N 0 0 469.566 5.770 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)S/C1=N/c1ccccc1 ZINC000008452010 569590954 /nfs/dbraw/zinc/59/09/54/569590954.db2.gz PSPFZFMAOVCXJP-SXQFYSGESA-N 0 0 487.581 5.337 50 30 JKEARN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(C)cc3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000008450783 569590957 /nfs/dbraw/zinc/59/09/57/569590957.db2.gz RNDFNMJQZQDEQD-GOXGLGGOSA-N 0 0 478.636 7.476 50 30 JKEARN O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C1/CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000008453917 569591310 /nfs/dbraw/zinc/59/13/10/569591310.db2.gz DENRNYPRFAGKPD-GPAWKIAZSA-N 0 0 456.462 5.332 50 30 JKEARN CCCCCCCCOc1ccc(/C=N/c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1 ZINC000008453695 569591318 /nfs/dbraw/zinc/59/13/18/569591318.db2.gz KNHLWMPXYCBQCJ-VUTHCHCSSA-N 0 0 450.692 8.101 50 30 JKEARN Cc1nn(-c2ccccc2)c(C)c1/C=N/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C ZINC000008454643 569591464 /nfs/dbraw/zinc/59/14/64/569591464.db2.gz LDTJLMXPRPQLOJ-IDKXDPCCSA-N 0 0 466.629 6.526 50 30 JKEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(=O)c3ccc(C)cc3)n2)cc1 ZINC000008657438 569592529 /nfs/dbraw/zinc/59/25/29/569592529.db2.gz CHJFNVUVPCQLNW-UHFFFAOYSA-N 0 0 480.589 6.588 50 30 JKEARN COc1ccc(-c2csc(N=NC(CC(=O)c3ccc(Br)cc3)C(F)(F)F)n2)cc1 ZINC000008694812 569593339 /nfs/dbraw/zinc/59/33/39/569593339.db2.gz MMPTWBDMGGAYTQ-ITYLOYPMSA-N 0 0 498.324 6.184 50 30 JKEARN CCOc1cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1OC ZINC000008694760 569593361 /nfs/dbraw/zinc/59/33/61/569593361.db2.gz RYWBKIAHWYGINP-YZSQISJMSA-N 0 0 455.522 5.212 50 30 JKEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccc4cc5ccccc5cc43)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000008702158 569593617 /nfs/dbraw/zinc/59/36/17/569593617.db2.gz APIWUTFROFZSSW-SSEXGKCCSA-N 0 0 498.582 6.842 50 30 JKEARN Cn1c(Sc2cc(-c3ccccc3)c(C#N)c3nc4ccccc4n32)nnc1-c1ccccc1 ZINC000008706566 569594339 /nfs/dbraw/zinc/59/43/39/569594339.db2.gz VCENWLRVQWXVRK-UHFFFAOYSA-N 0 0 458.550 5.973 50 30 JKEARN CCOc1nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c2c(-c2ccccc2)c1C#N ZINC000008706707 569594542 /nfs/dbraw/zinc/59/45/42/569594542.db2.gz QJOSDQRPGNTUFK-UHFFFAOYSA-N 0 0 456.527 5.271 50 30 JKEARN O=c1c2oc3nc(-c4ccccc4)cc(-c4cccs4)c3c2ncn1/N=C/c1cccs1 ZINC000008707007 569594661 /nfs/dbraw/zinc/59/46/61/569594661.db2.gz NZKKUPCGPWPYOG-LGJNPRDNSA-N 0 0 454.536 5.877 50 30 JKEARN C=CCn1c(S[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)nnc1-c1ccncc1 ZINC000008707622 569594766 /nfs/dbraw/zinc/59/47/66/569594766.db2.gz ZWRCRUJHTXUTQZ-QHCPKHFHSA-N 0 0 471.586 5.315 50 30 JKEARN C=CCn1c(S[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)nnc1-c1ccncc1 ZINC000008707621 569594794 /nfs/dbraw/zinc/59/47/94/569594794.db2.gz ZWRCRUJHTXUTQZ-HSZRJFAPSA-N 0 0 471.586 5.315 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S/C1=N\c1ccccc1 ZINC000008711630 569596079 /nfs/dbraw/zinc/59/60/79/569596079.db2.gz NAERPBOLZDMKDH-YIGGXCJMSA-N 0 0 467.900 5.505 50 30 JKEARN O=C(C1=C(O)C(=O)N(c2nc3cc(Br)ccc3s2)[C@H]1c1ccccc1)c1ccccc1 ZINC000008715720 569596352 /nfs/dbraw/zinc/59/63/52/569596352.db2.gz SSVKWPNRMGJHAB-FQEVSTJZSA-N 0 0 491.366 5.842 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(C)c2)c(OC)c1 ZINC000008715750 569596386 /nfs/dbraw/zinc/59/63/86/569596386.db2.gz NFNMOGXDIJEOQE-HSZRJFAPSA-N 0 0 463.917 5.449 50 30 JKEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(C)c2)c1 ZINC000008715760 569596407 /nfs/dbraw/zinc/59/64/07/569596407.db2.gz GARCEIWWOYNPAD-HSZRJFAPSA-N 0 0 463.917 5.449 50 30 JKEARN COC(=O)c1sc(N=NCc2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(OC)c2)nc1C ZINC000008717296 569596643 /nfs/dbraw/zinc/59/66/43/569596643.db2.gz PIGFNQVACSZRJM-YSURURNPSA-N 0 0 494.356 5.219 50 30 JKEARN COc1ccccc1N1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\C(=O)c1ccccc1 ZINC000008722100 569598782 /nfs/dbraw/zinc/59/87/82/569598782.db2.gz GCEYYFHCGKAULM-KIZKDISCSA-N 0 0 453.523 5.494 50 30 JKEARN Fc1c(F)c(F)c(N=NCc2c(OCc3ccccc3Cl)ccc3ccccc32)c(F)c1F ZINC000008722624 569598989 /nfs/dbraw/zinc/59/89/89/569598989.db2.gz GBPYOVYKGZUALW-QFDQHJFZSA-N 0 0 476.832 7.214 50 30 JKEARN O=[N+]([O-])c1ccc(COc2ccc3ccccc3c2CN=Nc2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000008722625 569599048 /nfs/dbraw/zinc/59/90/48/569599048.db2.gz GMLIJYQEKBNFBQ-KNBZMSCYSA-N 0 0 487.384 6.469 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008726842 569600927 /nfs/dbraw/zinc/60/09/27/569600927.db2.gz HLURBQZTKZAFSY-IFXJQAMLSA-N 0 0 486.391 5.103 50 30 JKEARN Cc1ccc(Sc2nc(-c3ccccc3)[nH]c2C=NNc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000008733675 569601641 /nfs/dbraw/zinc/60/16/41/569601641.db2.gz VCFZATJFOLWCCK-UVHMKAGCSA-N 0 0 487.843 7.943 50 30 JKEARN O=S(=O)(Oc1ccc(/N=C\c2cccc3ccccc23)cc1)c1ccc(Br)cc1 ZINC000008733369 569601653 /nfs/dbraw/zinc/60/16/53/569601653.db2.gz VILNRDNECMWOJP-XYGWBWBKSA-N 0 0 466.356 6.121 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)SC(=S)N1/N=C/c1ccccc1 ZINC000008735703 569601993 /nfs/dbraw/zinc/60/19/93/569601993.db2.gz GPOJLKLYLDLMMJ-UGWHWXBPSA-N 0 0 459.379 6.489 50 30 JKEARN CCOc1ccc(C(=O)/C(=C/c2ccc(OCC)c(OC)c2)c2nc3ccccc3s2)cc1 ZINC000008735670 569602018 /nfs/dbraw/zinc/60/20/18/569602018.db2.gz STCXEJWWWFBRDK-PGMHBOJBSA-N 0 0 459.567 6.526 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 ZINC000008737867 569602065 /nfs/dbraw/zinc/60/20/65/569602065.db2.gz SMZYYGDHESHPSJ-HSZRJFAPSA-N 0 0 486.549 5.405 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2cccc(Br)c2)c1C ZINC000032971706 569603924 /nfs/dbraw/zinc/60/39/24/569603924.db2.gz SAXUKHXOMUHONS-UHFFFAOYSA-N 0 0 488.817 5.334 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(Br)cc2)c1C ZINC000032971678 569603932 /nfs/dbraw/zinc/60/39/32/569603932.db2.gz LJZLAIQGROZZHV-UHFFFAOYSA-N 0 0 488.817 5.334 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C(F)(F)F)cc2)Nc2cc(C)ccc2OC)c1C ZINC000032971672 569603940 /nfs/dbraw/zinc/60/39/40/569603940.db2.gz NLWRCWHBUIJCFA-UHFFFAOYSA-N 0 0 487.526 5.254 50 30 JKEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2Cl)Nc2ccc(Cl)cc2C)c1C ZINC000032972160 569604103 /nfs/dbraw/zinc/60/41/03/569604103.db2.gz GWBFKLNDHXHKIF-UHFFFAOYSA-N 0 0 458.393 5.533 50 30 JKEARN CCc1cccc(NC(=NC(=O)c2ccccc2Br)NCc2c(C)nn(CC)c2C)c1 ZINC000032972134 569604173 /nfs/dbraw/zinc/60/41/73/569604173.db2.gz ZVPUWAPXGIAKAH-UHFFFAOYSA-N 0 0 482.426 5.243 50 30 JKEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1ccc(C(C)C)cc1 ZINC000032972609 569604308 /nfs/dbraw/zinc/60/43/08/569604308.db2.gz FJRJNTOXNCZKTK-UHFFFAOYSA-N 0 0 482.426 5.321 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2cccc(Cl)c2)Nc2ccc(OCC)cc2)c(C)n1 ZINC000032972763 569604462 /nfs/dbraw/zinc/60/44/62/569604462.db2.gz VCQJBLYOANTMKM-UHFFFAOYSA-N 0 0 453.974 5.052 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(Cl)c2C)c(C)n1 ZINC000032972843 569604558 /nfs/dbraw/zinc/60/45/58/569604558.db2.gz FNVUQMKTFCZIMJ-UHFFFAOYSA-N 0 0 480.056 6.259 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Cl)Nc2cc(Cl)ccc2OC)c(C)n1 ZINC000032972838 569604575 /nfs/dbraw/zinc/60/45/75/569604575.db2.gz LLYUWUDLIWNCCI-UHFFFAOYSA-N 0 0 474.392 5.315 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(Br)c2)c(C)n1 ZINC000032973112 569604622 /nfs/dbraw/zinc/60/46/22/569604622.db2.gz IJKNMFDYROYUAE-UHFFFAOYSA-N 0 0 486.389 5.210 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccccc2Br)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973066 569604628 /nfs/dbraw/zinc/60/46/28/569604628.db2.gz LWMJJRHPEQIZTB-UHFFFAOYSA-N 0 0 498.425 5.079 50 30 JKEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccc(Cl)cc2C)c(C)n1 ZINC000032973123 569604753 /nfs/dbraw/zinc/60/47/53/569604753.db2.gz QTRSHGQDVXKVRH-UHFFFAOYSA-N 0 0 455.965 5.409 50 30 JKEARN CCc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCCc1c(C)nn(CC)c1C ZINC000032973332 569604843 /nfs/dbraw/zinc/60/48/43/569604843.db2.gz QZYBOCIFHYFNPI-UHFFFAOYSA-N 0 0 452.002 5.176 50 30 JKEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(Cl)c2)c1C ZINC000032973298 569604869 /nfs/dbraw/zinc/60/48/69/569604869.db2.gz JFJOFTMESMRCSG-UHFFFAOYSA-N 0 0 455.965 5.061 50 30 JKEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1cccc(Cl)c1C ZINC000032973560 569605035 /nfs/dbraw/zinc/60/50/35/569605035.db2.gz VQXIKFBGMSNEPU-UHFFFAOYSA-N 0 0 452.002 5.056 50 30 JKEARN COCc1cc(C)nc(N=NCc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)c1C#N ZINC000059640851 569607331 /nfs/dbraw/zinc/60/73/31/569607331.db2.gz MCEGPHJXAITGHT-XODNFHPESA-N 0 0 458.591 5.074 50 30 JKEARN O=C(c1ccccc1)C1=CN(c2ccc(OCc3ccccc3)cc2)c2ccccc2S1(=O)=O ZINC000032984114 569607355 /nfs/dbraw/zinc/60/73/55/569607355.db2.gz KPHKZZMVEJPYNL-UHFFFAOYSA-N 0 0 467.546 5.915 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3ccccc3S2(=O)=O)cc1 ZINC000032984209 569607395 /nfs/dbraw/zinc/60/73/95/569607395.db2.gz VDWNSZDGSIHKHW-UHFFFAOYSA-N 0 0 470.344 5.107 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)c(C)c1 ZINC000032984282 569607396 /nfs/dbraw/zinc/60/73/96/569607396.db2.gz KAXXDAIXQBGXGZ-UHFFFAOYSA-N 0 0 457.473 5.972 50 30 JKEARN O=C(Nc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1)c1ccco1 ZINC000032984125 569607397 /nfs/dbraw/zinc/60/73/97/569607397.db2.gz FKMIDODFNDPSDF-UHFFFAOYSA-N 0 0 470.506 5.182 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cccc(Br)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984383 569607493 /nfs/dbraw/zinc/60/74/93/569607493.db2.gz YSCHQZZGJFTLOC-UHFFFAOYSA-N 0 0 488.334 5.247 50 30 JKEARN COc1cc(OC)cc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984394 569607499 /nfs/dbraw/zinc/60/74/99/569607499.db2.gz OVYKUHVACVKBGN-UHFFFAOYSA-N 0 0 473.909 5.146 50 30 JKEARN CCCCc1ccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000032984370 569607502 /nfs/dbraw/zinc/60/75/02/569607502.db2.gz SGJMHWSQXROXFK-UHFFFAOYSA-N 0 0 465.546 5.827 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984376 569607511 /nfs/dbraw/zinc/60/75/11/569607511.db2.gz PFXUABRQOVEHJT-UHFFFAOYSA-N 0 0 455.532 5.206 50 30 JKEARN CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984457 569607546 /nfs/dbraw/zinc/60/75/46/569607546.db2.gz HKDAPVIYOPJODR-UHFFFAOYSA-N 0 0 495.528 5.051 50 30 JKEARN Cc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1 ZINC000032984433 569607557 /nfs/dbraw/zinc/60/75/57/569607557.db2.gz UMSGKXFUJHVLQA-UHFFFAOYSA-N 0 0 476.356 6.399 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984497 569607617 /nfs/dbraw/zinc/60/76/17/569607617.db2.gz CSSMWECAQDRQOA-UHFFFAOYSA-N 0 0 489.471 5.372 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3cc(Cl)cc(Cl)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984494 569607619 /nfs/dbraw/zinc/60/76/19/569607619.db2.gz QSJJUAHTIWLYLJ-UHFFFAOYSA-N 0 0 490.364 5.660 50 30 JKEARN COc1ccc(C(=O)C2=CN(c3ccc(C(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984504 569607621 /nfs/dbraw/zinc/60/76/21/569607621.db2.gz SYRODGDCOKXSDK-UHFFFAOYSA-N 0 0 481.545 5.616 50 30 JKEARN CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2ccccc21 ZINC000060290459 569608614 /nfs/dbraw/zinc/60/86/14/569608614.db2.gz BVLPUXWTTMJZDO-UHFFFAOYSA-N 0 0 496.824 9.970 50 30 JKEARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(=O)CC)c1c(C)cc(C)cc1-2 ZINC000032997577 569611490 /nfs/dbraw/zinc/61/14/90/569611490.db2.gz VWQRACIAGFJQHT-VWLOTQADSA-N 0 0 473.602 5.754 50 30 JKEARN CCC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccccc1C#N ZINC000032997601 569611497 /nfs/dbraw/zinc/61/14/97/569611497.db2.gz AXZAZFYXHRPYML-RUZDIDTESA-N 0 0 473.602 5.609 50 30 JKEARN CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1C#N)N(C(C)=O)c1c(C)cc(C)cc1-2 ZINC000032997635 569611533 /nfs/dbraw/zinc/61/15/33/569611533.db2.gz VDOWDOHAROGZOS-DEOSSOPVSA-N 0 0 459.575 5.363 50 30 JKEARN CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1c(C)cc(C)cc1-2 ZINC000032997617 569611572 /nfs/dbraw/zinc/61/15/72/569611572.db2.gz YZWSMTRKDXGRDL-DEOSSOPVSA-N 0 0 459.575 5.363 50 30 JKEARN CC(=O)N1c2c(C)cc(C)cc2-c2nnc(SCC(C)C)nc2O[C@@H]1c1ccc(C#N)cc1 ZINC000032997712 569611682 /nfs/dbraw/zinc/61/16/82/569611682.db2.gz MZKRAIVYKLAUCY-XMMPIXPASA-N 0 0 459.575 5.219 50 30 JKEARN CCCC(=O)N1c2ccc(Cl)cc2-c2nnc(SC)nc2O[C@H]1c1ccccc1C#N ZINC000032998171 569612179 /nfs/dbraw/zinc/61/21/79/569612179.db2.gz CQAHFZLJNFJQFE-NRFANRHFSA-N 0 0 451.939 5.010 50 30 JKEARN COc1cc(C#N)ccc1Oc1ccc(NC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)cc1 ZINC000062594932 569612637 /nfs/dbraw/zinc/61/26/37/569612637.db2.gz FPTLJANEEJEMTI-UHFFFAOYSA-N 0 0 473.916 6.239 50 30 JKEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)[C@H](C)Oc2ccc(F)cc2Br)c1C#N ZINC000062620981 569613382 /nfs/dbraw/zinc/61/33/82/569613382.db2.gz FTDSRIUSMBIMNG-AWEZNQCLSA-N 0 0 476.371 5.394 50 30 JKEARN Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)o1 ZINC000032999860 569613882 /nfs/dbraw/zinc/61/38/82/569613882.db2.gz VOQAGVLKUPSTGX-UHFFFAOYSA-N 0 0 454.530 5.016 50 30 JKEARN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 ZINC000033004236 569614371 /nfs/dbraw/zinc/61/43/71/569614371.db2.gz OTWJKHZMDAALPM-HSZRJFAPSA-N 0 0 451.570 5.673 50 30 JKEARN COc1cc(NS(=O)(=O)c2ccc(C)cc2C)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000033008000 569615830 /nfs/dbraw/zinc/61/58/30/569615830.db2.gz QRABDNSMTZDHGE-UHFFFAOYSA-N 0 0 467.572 5.359 50 30 JKEARN N#Cc1nc(-c2ccc(COc3ccc4ccccc4c3)o2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000033026959 569621483 /nfs/dbraw/zinc/62/14/83/569621483.db2.gz PXEOPEZQBRPHLV-UHFFFAOYSA-N 0 0 494.507 5.094 50 30 JKEARN FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000064624397 569623675 /nfs/dbraw/zinc/62/36/75/569623675.db2.gz GFQXWORJCNTDPU-UHFFFAOYSA-N 0 0 470.962 6.461 50 30 in-vitro JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccc(Cl)cc2)cc1C ZINC000064775563 569627581 /nfs/dbraw/zinc/62/75/81/569627581.db2.gz GIATVZDJNZFRIZ-DEOSSOPVSA-N 0 0 474.992 6.064 50 30 JKEARN Cc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 ZINC000064775562 569627623 /nfs/dbraw/zinc/62/76/23/569627623.db2.gz WGGGNDSDEADQQL-VWLOTQADSA-N 0 0 454.574 5.719 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 ZINC000064775565 569627649 /nfs/dbraw/zinc/62/76/49/569627649.db2.gz SGZTUWSBFOTPSB-VWLOTQADSA-N 0 0 470.573 5.419 50 30 JKEARN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nnc1-c1sc2ncccc2c1N ZINC000064794667 569629940 /nfs/dbraw/zinc/62/99/40/569629940.db2.gz DPPIOTILXXAKDU-UHFFFAOYSA-N 0 0 472.599 5.207 50 30 JKEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1OC ZINC000064798870 569630902 /nfs/dbraw/zinc/63/09/02/569630902.db2.gz QEAZFMXXDIOIKQ-KRWDZBQOSA-N 0 0 490.002 5.282 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000033740570 569633086 /nfs/dbraw/zinc/63/30/86/569633086.db2.gz FMJFAZQGUYXUIC-OWSUPEKWSA-N 0 0 487.596 5.308 50 30 JKEARN CC(C)CC1CC(=O)C(=CNc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)C(=O)C1 ZINC000033861605 569636592 /nfs/dbraw/zinc/63/65/92/569636592.db2.gz IEGRXOHKVPHWIU-UHFFFAOYSA-N 0 0 466.887 6.436 50 30 JKEARN CO/N=C1/CC(C)(C)Cc2c1cc(-c1ccc(Br)cc1)n2-c1ccc(OC)nc1 ZINC000033890784 569637026 /nfs/dbraw/zinc/63/70/26/569637026.db2.gz UCPMLMXUAJTBQZ-XHPQRKPJSA-N 0 0 454.368 5.633 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(F)cc1 ZINC000033930634 569637837 /nfs/dbraw/zinc/63/78/37/569637837.db2.gz RXCFHWNLYBTDER-PGXOYOEPSA-N 0 0 493.575 5.546 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1F ZINC000033930719 569637882 /nfs/dbraw/zinc/63/78/82/569637882.db2.gz QCZJTGCLIZURTA-OIXWISFJSA-N 0 0 493.575 5.546 50 30 JKEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1C ZINC000033930650 569637887 /nfs/dbraw/zinc/63/78/87/569637887.db2.gz YHGSSGIDSMPANO-LVFJRYOWSA-N 0 0 489.612 5.716 50 30 JKEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(F)cc1 ZINC000033930636 569637888 /nfs/dbraw/zinc/63/78/88/569637888.db2.gz RXCFHWNLYBTDER-WTVARKITSA-N 0 0 493.575 5.546 50 30 JKEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@@H]2c2ccc(Cl)cc2)C1 ZINC000064873958 569641248 /nfs/dbraw/zinc/64/12/48/569641248.db2.gz FKMNSIYQFMDWEY-JOCHJYFZSA-N 0 0 464.928 5.586 50 30 JKEARN CCc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000064874000 569641315 /nfs/dbraw/zinc/64/13/15/569641315.db2.gz COJUVRLBFNMCRB-VWLOTQADSA-N 0 0 454.574 5.664 50 30 JKEARN CCOc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(C)cc3)cnn21 ZINC000064874056 569641392 /nfs/dbraw/zinc/64/13/92/569641392.db2.gz DVJZQAYNXOPHOD-VWLOTQADSA-N 0 0 470.573 5.501 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(CC)cc2)cc1 ZINC000064874163 569641439 /nfs/dbraw/zinc/64/14/39/569641439.db2.gz MIZJKONQGZTMHK-VWLOTQADSA-N 0 0 456.546 5.119 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2c(Cl)cccc2Cl)cc1 ZINC000064874242 569641491 /nfs/dbraw/zinc/64/14/91/569641491.db2.gz OQNXYTGXESZFLY-JOCHJYFZSA-N 0 0 467.356 5.773 50 30 JKEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000034693294 569646820 /nfs/dbraw/zinc/64/68/20/569646820.db2.gz IXOSWBGSGKTTKH-UHFFFAOYSA-N 0 0 456.590 5.004 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000034702969 569649328 /nfs/dbraw/zinc/64/93/28/569649328.db2.gz LIOHIYLFVKLHQW-UBFVSLLYSA-N 0 0 453.904 5.763 50 30 JKEARN C=CCN1CCN(C(=O)c2csc(-c3cccc(OCc4c(F)cccc4Cl)c3)n2)CC1 ZINC000034717454 569652138 /nfs/dbraw/zinc/65/21/38/569652138.db2.gz VLFZXICUEACDAK-UHFFFAOYSA-N 0 0 471.985 5.125 50 30 JKEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC ZINC000034744604 569655496 /nfs/dbraw/zinc/65/54/96/569655496.db2.gz YJWNXWKHEXDROU-STROYTFGSA-N 0 0 461.521 5.114 50 30 JKEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2)nc1 ZINC000065063446 569656721 /nfs/dbraw/zinc/65/67/21/569656721.db2.gz SPSZCHWXVBTWHT-UHFFFAOYSA-N 0 0 491.613 5.638 50 30 JKEARN C=CCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 ZINC000065074564 569657142 /nfs/dbraw/zinc/65/71/42/569657142.db2.gz USNQGTAPBGUKQX-UHFFFAOYSA-N 0 0 491.613 5.638 50 30 JKEARN O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(OC(F)(F)F)c1)Nc1ccccc1N2 ZINC000034871122 569668381 /nfs/dbraw/zinc/66/83/81/569668381.db2.gz JHNCCUATCNKAHW-CJAUYULYSA-N 0 0 450.460 6.565 50 30 JKEARN COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C/c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000034871782 569668454 /nfs/dbraw/zinc/66/84/54/569668454.db2.gz FYFVZINDOFSFFS-WJVNUPORSA-N 0 0 485.580 5.273 50 30 JKEARN COc1cccc(CNC(Nc2ccc(C(=O)[O-])cc2)=[NH+][C@@H](C)CC23CC4CC(CC(C4)C2)C3)c1 ZINC000065304886 569671475 /nfs/dbraw/zinc/67/14/75/569671475.db2.gz NZPWVWKOCKQOMZ-AKVXTMBTSA-N 0 0 475.633 5.946 50 30 JKEARN C[C@@H](CC12CC3CC(CC(C3)C1)C2)[NH+]=C(NCc1ccc(F)cc1)Nc1ccc(C(=O)[O-])cc1 ZINC000065304891 569671492 /nfs/dbraw/zinc/67/14/92/569671492.db2.gz ICAXCDHHUBKLGC-VZQOBPCUSA-N 0 0 463.597 6.077 50 30 JKEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccc(F)cc1)C(=O)Nc1ccccc1C ZINC000035074693 569674237 /nfs/dbraw/zinc/67/42/37/569674237.db2.gz UOYZIXFTTIVEAU-UHFFFAOYSA-N 0 0 465.594 5.753 50 30 JKEARN CC1CCC2(CC1)C(N[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)=NC(=S)N2CC#N ZINC000035110809 569675146 /nfs/dbraw/zinc/67/51/46/569675146.db2.gz ZXJJTWVSTQUKDI-WOSXARRKSA-N 0 0 477.505 6.482 50 30 JKEARN COc1ccc(-n2ccnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2SCCC#N)cc1 ZINC000065453204 569675628 /nfs/dbraw/zinc/67/56/28/569675628.db2.gz KNUKGRCTIOILCW-UHFFFAOYSA-N 0 0 492.548 5.636 50 30 JKEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000066088894 569676763 /nfs/dbraw/zinc/67/67/63/569676763.db2.gz GKZFIHIFBWBIGJ-HXUWFJFHSA-N 0 0 464.345 5.007 50 30 JKEARN Cc1ccc(C(=O)c2c3cc(C#N)c(C#N)cc3oc2C2=CNC(=O)N[C@H]2c2ccccc2)cc1 ZINC000066089279 569676896 /nfs/dbraw/zinc/67/68/96/569676896.db2.gz WOCNPSZKWZGJEU-VWLOTQADSA-N 0 0 458.477 5.111 50 30 JKEARN O=C1NC(=Nc2ccccc2C(F)(F)F)SC1=C1c2ccccc2N(Cc2ccccc2)C1=O ZINC000035240496 569678680 /nfs/dbraw/zinc/67/86/80/569678680.db2.gz XEMDDQBBWIHSBL-QZQOTICOSA-N 0 0 479.483 6.354 50 30 JKEARN Cc1cccc(N(C)S(=O)(=O)c2c(-c3ccccc3)csc2C(=O)Nc2ccc(C#N)cc2)c1 ZINC000067245051 569681852 /nfs/dbraw/zinc/68/18/52/569681852.db2.gz CKZYEZAWMUZSEZ-UHFFFAOYSA-N 0 0 487.606 5.673 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(N=C=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000035361508 569682147 /nfs/dbraw/zinc/68/21/47/569682147.db2.gz VQWHXXYGQNAQAN-DLRFIJRSSA-N 0 0 451.695 7.301 50 30 biogenic JKEARN CCc1c(C)sc2c1CCN(CC(=O)Nc1sc3c(c1C#N)CCCCC3)[C@H]2c1ccccc1 ZINC000035363313 569682501 /nfs/dbraw/zinc/68/25/01/569682501.db2.gz LTYALVICTXZNFE-SANMLTNESA-N 0 0 489.710 6.407 50 30 JKEARN N#CC1(C#N)[C@@H](c2ccccc2F)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@H]21 ZINC000035366065 569682626 /nfs/dbraw/zinc/68/26/26/569682626.db2.gz OYZJEHJTCBQMOT-BSVVFNILSA-N 0 0 477.583 6.138 50 30 JKEARN COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2C=Cc3ccccc3[C@H]21 ZINC000035369289 569682893 /nfs/dbraw/zinc/68/28/93/569682893.db2.gz DXHXFEBAQWQEFP-RBOWJBJUSA-N 0 0 483.955 5.155 50 30 JKEARN O=C(Nc1ccccc1Br)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068573821 569691255 /nfs/dbraw/zinc/69/12/55/569691255.db2.gz LGDVRRAECLNBGT-MRVPVSSYSA-N 0 0 484.059 5.423 50 30 JKEARN COc1cc(C)c(/C=C2\S/C(=N/c3ccc(N(C)C)cc3)N(CC(C)C)C2=O)cc1C(C)C ZINC000068734845 569691972 /nfs/dbraw/zinc/69/19/72/569691972.db2.gz BHGLQYPUSXTWNL-IOMOAXKRSA-N 0 0 465.663 6.453 50 30 JKEARN COc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)c3ccccc32)cc1 ZINC000035421265 569692229 /nfs/dbraw/zinc/69/22/29/569692229.db2.gz GUBSASRTYIGYEU-UHFFFAOYSA-N 0 0 497.620 5.356 50 30 JKEARN CCCCCCCCCCCCCCOC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H](O)c1ccccc1 ZINC000070665674 569695495 /nfs/dbraw/zinc/69/54/95/569695495.db2.gz HRIMUOJUPCUAIQ-IHLOFXLRSA-N 0 0 495.704 6.692 50 30 biogenic JKEARN CCCCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000070687412 569695688 /nfs/dbraw/zinc/69/56/88/569695688.db2.gz MXXKHRDDDODVAI-NDEPHWFRSA-N 0 0 472.589 5.108 50 30 biogenic JKEARN CCCCCCCCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC ZINC000070687945 569695734 /nfs/dbraw/zinc/69/57/34/569695734.db2.gz MBIRMCSMXMBYHY-CPRQQSDPSA-N 0 0 462.634 6.072 50 30 biogenic JKEARN Cc1noc(C)c1CCCNc1c2cc(C#N)ccc2ncc1S(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000071775319 569698109 /nfs/dbraw/zinc/69/81/09/569698109.db2.gz ZHNSPAATXRYJGR-UHFFFAOYSA-N 0 0 498.967 5.381 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(CNc2ccc(C)cn2)[C@H]3c2ccccn2)cc1 ZINC000071787267 569698219 /nfs/dbraw/zinc/69/82/19/569698219.db2.gz OQIXNGMPGJYSDF-PIKZIKFNSA-N 0 0 466.585 5.267 50 30 JKEARN COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]43C)[C@H]2C1 ZINC000071932314 569699316 /nfs/dbraw/zinc/69/93/16/569699316.db2.gz RMIVRCBSQPCSCQ-ZTKXPMIXSA-N 0 0 484.721 6.501 50 30 biogenic JKEARN C#CCOc1cccc(NC(=O)N(CC)Cc2ccc(OCc3cccs3)c(OC)c2)c1 ZINC000072273313 569701433 /nfs/dbraw/zinc/70/14/33/569701433.db2.gz YCYIASCMXSQSQX-UHFFFAOYSA-N 0 0 450.560 5.402 50 30 JKEARN C#CCn1cnc(-c2ccccc2)c1NC(=O)c1cc(-c2cc(C)sc2C)nc2c1cnn2C(C)C ZINC000072313381 569701813 /nfs/dbraw/zinc/70/18/13/569701813.db2.gz AHGUSCDIMMXHMV-UHFFFAOYSA-N 0 0 494.624 6.107 50 30 JKEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2cccc(-c3ccc4ccccc4c3)n2)CC1 ZINC000072318839 569702149 /nfs/dbraw/zinc/70/21/49/569702149.db2.gz QHCJYHMYDRGYLE-UHFFFAOYSA-N 0 0 489.535 5.877 50 30 JKEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1Cl)N1CCCC1 ZINC000035671649 569706173 /nfs/dbraw/zinc/70/61/73/569706173.db2.gz ZOHAOMNRJWVCEW-NRFANRHFSA-N 0 0 457.361 5.681 50 30 JKEARN CC(C)c1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N2CCOCC2)cc1 ZINC000035671592 569706253 /nfs/dbraw/zinc/70/62/53/569706253.db2.gz WBSJSXJONRRZPG-DEOSSOPVSA-N 0 0 480.996 5.387 50 30 JKEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@H]1c1ccc(F)cc1 ZINC000078547259 569706286 /nfs/dbraw/zinc/70/62/86/569706286.db2.gz CNXQHOZGVCEVMS-HXUWFJFHSA-N 0 0 466.336 5.526 50 30 JKEARN Cc1ccc(-n2c(CNC(=O)Nc3ccc(C#N)cc3)nnc2SCc2ccc(F)cc2)cc1 ZINC000035706572 569707522 /nfs/dbraw/zinc/70/75/22/569707522.db2.gz NMASWCMDLMQGHZ-UHFFFAOYSA-N 0 0 472.549 5.201 50 30 JKEARN CC1CCN(c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2C(=O)NCc2ccccc2)CC1 ZINC000035707864 569707635 /nfs/dbraw/zinc/70/76/35/569707635.db2.gz GHODCEWTHAPFPL-UHFFFAOYSA-N 0 0 467.573 5.369 50 30 JKEARN Cc1ccc(S(=O)(=O)N/N=C(\c2ccc(Cl)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000081935133 569707967 /nfs/dbraw/zinc/70/79/67/569707967.db2.gz ZCBZKOZIQOLCLV-OVVQPSECSA-N 0 0 488.318 5.447 50 30 JKEARN CCCN1C(=O)N[C@@H](c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2)C(C(=O)OCC(C)C)=C1C ZINC000035711669 569708022 /nfs/dbraw/zinc/70/80/22/569708022.db2.gz QYLSBFIAHNAZRN-DEOSSOPVSA-N 0 0 489.576 5.152 50 30 JKEARN C=CCn1c(SCc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccccc1Cl ZINC000085410558 569710454 /nfs/dbraw/zinc/71/04/54/569710454.db2.gz SVGNARXZDNWZMH-UHFFFAOYSA-N 0 0 464.978 5.600 50 30 JKEARN CC(C)O/C(=N/C(=O)c1cccc(C(F)(F)F)c1)N(CCc1ccccc1)Cc1ccccc1 ZINC000035817265 569712636 /nfs/dbraw/zinc/71/26/36/569712636.db2.gz CZRGEGWBYXQSCK-GKPLWNPISA-N 0 0 468.519 6.372 50 30 JKEARN COc1ccc(-c2nnc(SCc3cccc(C#N)c3)n2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000035847894 569716049 /nfs/dbraw/zinc/71/60/49/569716049.db2.gz FPCFALSTRALBQF-UHFFFAOYSA-N 0 0 467.381 6.414 50 30 JKEARN CC[C@@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)n1)CC[C@@H](C)C3 ZINC000035867270 569717661 /nfs/dbraw/zinc/71/76/61/569717661.db2.gz PNDIKNQISBFIHF-QZTJIDSGSA-N 0 0 488.661 5.555 50 30 JKEARN CC[C@@H](C)c1nc2sc3c(c2c(N2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)n1)CC[C@H](C)C3 ZINC000035867272 569717675 /nfs/dbraw/zinc/71/76/75/569717675.db2.gz PNDIKNQISBFIHF-ZWKOTPCHSA-N 0 0 488.661 5.555 50 30 JKEARN CC1(C)CC(=O)C(C(c2ccc(OCc3ccccc3)cc2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000092112097 569721354 /nfs/dbraw/zinc/72/13/54/569721354.db2.gz RUVAOHPJCRMZOD-UHFFFAOYSA-N 0 0 474.597 6.752 50 30 JKEARN CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 ZINC000095346031 569722224 /nfs/dbraw/zinc/72/22/24/569722224.db2.gz GCGPCCBFTOUOSH-ZFFOCMCDSA-N 0 0 468.770 7.802 50 30 biogenic JKEARN O=C1C[C@@H](SC(=NCc2ccc(Cl)cc2)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 ZINC000095364956 569722964 /nfs/dbraw/zinc/72/29/64/569722964.db2.gz ATRYLLAHELVEEC-OAQYLSRUSA-N 0 0 467.953 5.322 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000035896905 569723213 /nfs/dbraw/zinc/72/32/13/569723213.db2.gz XHOSHRRIQZEGSZ-UBFVSLLYSA-N 0 0 469.466 5.990 50 30 JKEARN COc1ccc(Br)cc1/C=N/N=C1\S[C@H](C)C(=O)N1Cc1cccc2ccccc21 ZINC000095471655 569723565 /nfs/dbraw/zinc/72/35/65/569723565.db2.gz GDFOLGCBAKLQLZ-MDGVKSMRSA-N 0 0 482.403 5.465 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC(=O)c2ccccc2F)c1 ZINC000095483773 569725334 /nfs/dbraw/zinc/72/53/34/569725334.db2.gz CURLZKDZNPYJPR-RUZDIDTESA-N 0 0 493.534 6.823 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4cccc(C#N)c4)cccn3c2=O)nn1-c1ccccc1Cl ZINC000035911323 569726520 /nfs/dbraw/zinc/72/65/20/569726520.db2.gz GIOPZYLWEFGXDI-UHFFFAOYSA-N 0 0 481.943 5.268 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4ccc(C#N)cc4)cccn3c2=O)nn1-c1ccc(C)cc1C ZINC000035911389 569726612 /nfs/dbraw/zinc/72/66/12/569726612.db2.gz SIZSYPLAGISKGV-UHFFFAOYSA-N 0 0 475.552 5.232 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4ccc(C#N)cc4)cccn3c2=O)nn1-c1cc(Cl)ccc1C ZINC000035911504 569726761 /nfs/dbraw/zinc/72/67/61/569726761.db2.gz YCKQQNGCGQBURP-UHFFFAOYSA-N 0 0 495.970 5.577 50 30 JKEARN Cc1cc(-c2c(C)nc3c(OCc4cccc(C#N)c4)cccn3c2=O)nn1-c1cc(Cl)ccc1C ZINC000035911515 569726763 /nfs/dbraw/zinc/72/67/63/569726763.db2.gz LCQLNIOOGFTVOL-UHFFFAOYSA-N 0 0 495.970 5.577 50 30 JKEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)C1=O ZINC000095670887 569728527 /nfs/dbraw/zinc/72/85/27/569728527.db2.gz GDIVTWXBVZHRAO-DQRAZIAOSA-N 0 0 466.628 5.788 50 30 JKEARN C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000095681749 569728565 /nfs/dbraw/zinc/72/85/65/569728565.db2.gz UZNPGWWLKHTVQQ-UHFFFAOYSA-N 0 0 468.156 5.480 50 30 JKEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS ZINC000095681883 569728572 /nfs/dbraw/zinc/72/85/72/569728572.db2.gz URJIJZCEKHSLHA-UHFFFAOYSA-N 0 0 480.183 6.316 50 30 JKEARN FC(F)(F)c1cccc(CO/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)c1 ZINC000095742722 569728752 /nfs/dbraw/zinc/72/87/52/569728752.db2.gz VOPHDOGQXMGBRA-VNTWQREPSA-N 0 0 481.314 7.554 50 30 JKEARN CCCCCCCCCCCCN1CSC(=S)N(CCCCCCCCCCCC)C1 ZINC000095719292 569728759 /nfs/dbraw/zinc/72/87/59/569728759.db2.gz KPXUCPWNBQZYCQ-UHFFFAOYSA-N 0 0 470.877 9.379 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl ZINC000097950800 569747149 /nfs/dbraw/zinc/74/71/49/569747149.db2.gz KZAPDPKOZVSUQL-NRFANRHFSA-N 0 0 467.884 7.751 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000097950814 569747178 /nfs/dbraw/zinc/74/71/78/569747178.db2.gz VMTSKDTYXAKTDY-QHCPKHFHSA-N 0 0 477.948 8.311 50 30 JKEARN C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(OC)cc2)cc1 ZINC000096115447 569734414 /nfs/dbraw/zinc/73/44/14/569734414.db2.gz QCBMWBOCEYCUSR-SHQCIBLASA-N 0 0 483.520 5.288 50 30 biogenic JKEARN C=C(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc(OC)c3c(occ(-c4ccc(OC)cc4)c3=O)c21 ZINC000096115973 569734878 /nfs/dbraw/zinc/73/48/78/569734878.db2.gz SHXLWQGEXCENOJ-NRFANRHFSA-N 0 0 498.531 5.873 50 30 biogenic JKEARN CCCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000097950898 569747330 /nfs/dbraw/zinc/74/73/30/569747330.db2.gz DQORMZLPJIQQCP-JOCHJYFZSA-N 0 0 498.366 8.656 50 30 JKEARN CCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1 ZINC000096190227 569737182 /nfs/dbraw/zinc/73/71/82/569737182.db2.gz GZNCEHWCPOLPBF-NDENLUEZSA-N 0 0 487.806 6.817 50 30 JKEARN CC1(C)CC(=O)C(C(c2cc(Br)ccc2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100003700 569751141 /nfs/dbraw/zinc/75/11/41/569751141.db2.gz XWVVLNASOXHMDH-LJQANCHMSA-N 0 0 463.368 5.014 50 30 JKEARN COc1ccc(N=C2S/C(=C/c3ccc4c(c3)OCO4)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000096545068 569740873 /nfs/dbraw/zinc/74/08/73/569740873.db2.gz KWRJRFRSRBTEQG-SLMZGWQGSA-N 0 0 497.576 5.752 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3cc(Cl)ccc3N2[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccnc1 ZINC000096572461 569741448 /nfs/dbraw/zinc/74/14/48/569741448.db2.gz OCSHTUNQUAOTJF-PSAADYDGSA-N 0 0 495.026 5.922 50 30 JKEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccc4ccccc43)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)c(C)c1 ZINC000096576510 569741495 /nfs/dbraw/zinc/74/14/95/569741495.db2.gz HAGQLACILYBALF-AYQJTBPPSA-N 0 0 479.583 6.741 50 30 JKEARN CCOC(=O)c1ccc(N2C(=S)N=C(Nc3ccccc3C)C23CCC(C(C)(C)C)CC3)cc1 ZINC000096581757 569741819 /nfs/dbraw/zinc/74/18/19/569741819.db2.gz QGUWGLPFIPJQOG-UHFFFAOYSA-N 0 0 477.674 6.572 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc21 ZINC000096593792 569742172 /nfs/dbraw/zinc/74/21/72/569742172.db2.gz WRELQMWYQVJEII-MPFGFTFXSA-N 0 0 485.974 6.777 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1O ZINC000096593895 569742252 /nfs/dbraw/zinc/74/22/52/569742252.db2.gz NGOHQJUGCFUSFC-NLDZOOGBSA-N 0 0 467.528 5.830 50 30 JKEARN CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000096602623 569742579 /nfs/dbraw/zinc/74/25/79/569742579.db2.gz APGRJOUYXUUVPK-JOCHJYFZSA-N 0 0 489.925 5.997 50 30 JKEARN O=C1CC(c2ccco2)CC(=O)C1=C1SC2=C(S1)S[C@H]1Cc3ccccc3[C@H]1S2 ZINC000096602605 569742590 /nfs/dbraw/zinc/74/25/90/569742590.db2.gz DBCUZXCXGIFCNO-SCTOPSOGSA-N 0 0 456.635 6.259 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Br)c3)o2)S/C1=N/c1ccccc1 ZINC000096624416 569742774 /nfs/dbraw/zinc/74/27/74/569742774.db2.gz IBOYNAHOWKMFPE-YMERHICUSA-N 0 0 487.806 6.986 50 30 JKEARN C=CCS[C@]1(Br)NC(C)(C)C[C@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)N1 ZINC000096834720 569743288 /nfs/dbraw/zinc/74/32/88/569743288.db2.gz LBLNKOBDGQOXLL-AKIFATBCSA-N 0 0 475.452 5.398 50 30 JKEARN CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)S/C1=N/c1ccc(OC)cc1 ZINC000096936315 569743907 /nfs/dbraw/zinc/74/39/07/569743907.db2.gz BLAZXVCYWSQMAK-WFFFFOTMSA-N 0 0 479.001 6.552 50 30 JKEARN CCN(CC)c1ccc(/N=C/c2ccc(OC(=O)c3sc4ccccc4c3Cl)c(OC)c2)cc1 ZINC000097020878 569744048 /nfs/dbraw/zinc/74/40/48/569744048.db2.gz FMNJWZNPSBORSA-STBIYBPSSA-N 0 0 493.028 7.379 50 30 JKEARN O=C(/C=C/c1ccccc1)Nc1cccc(/C=C\C(=O)c2cccc(NC(=O)/C=C\c3ccccc3)c2)c1 ZINC000097371754 569744909 /nfs/dbraw/zinc/74/49/09/569744909.db2.gz IRTGHUUUCOCTNB-XFVOOASHSA-N 0 0 498.582 6.887 50 30 JKEARN CCCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(OCC)cc1 ZINC000097464928 569745097 /nfs/dbraw/zinc/74/50/97/569745097.db2.gz QITKQHBDWNNRRZ-AULJNTNUSA-N 0 0 456.564 5.125 50 30 JKEARN Cc1ccc(C(=O)NC2=NN3C(=NC(c4ccc(Cl)cc4)=C[C@H]3c3ccc(Cl)cc3)N2)cc1 ZINC000097513843 569745243 /nfs/dbraw/zinc/74/52/43/569745243.db2.gz YALICKGQTMBQDW-QFIPXVFZSA-N 0 0 476.367 5.935 50 30 JKEARN Cn1c2ccccc2s/c1=N\N=C1SC(=N/c2ccccc2)/C(=N/c2ccccc2)S1 ZINC000097944567 569746687 /nfs/dbraw/zinc/74/66/87/569746687.db2.gz BTWYDZSZOUOUSJ-IFILPDQPSA-N 0 0 459.625 6.352 50 30 JKEARN CCCCCCCC/C=C/CCCCCCCC(=O)OCCCCCCCCCCCC ZINC000097944283 569746691 /nfs/dbraw/zinc/74/66/91/569746691.db2.gz OXPCWUWUWIWSGI-WUKNDPDISA-N 0 0 450.792 10.488 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000097946764 569746785 /nfs/dbraw/zinc/74/67/85/569746785.db2.gz HODHAOWWOVKGEQ-JZJYNLBNSA-N 0 0 484.691 5.165 50 30 JKEARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097945002 569746787 /nfs/dbraw/zinc/74/67/87/569746787.db2.gz PSCYQHWWNLJNEV-UHFFFAOYSA-N 0 0 480.617 5.085 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S ZINC000097946670 569746796 /nfs/dbraw/zinc/74/67/96/569746796.db2.gz HAQDSYMLZJYDFK-UZYVYHOESA-N 0 0 498.718 6.001 50 30 JKEARN CCCCCCCCOc1ccc(/C=c2/sc3nc(-c4ccccc4Cl)nn3c2=O)cc1OC ZINC000097946505 569746802 /nfs/dbraw/zinc/74/68/02/569746802.db2.gz CNLPAZSVSDDQKX-HAVVHWLPSA-N 0 0 498.048 5.767 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3ccccn3c2=O)SC1=S ZINC000097946599 569746820 /nfs/dbraw/zinc/74/68/20/569746820.db2.gz FHPXAUYYQNTWSS-VLGSPTGOSA-N 0 0 458.653 5.078 50 30 JKEARN CCCCCCCSc1nc2sc3c(c2c(SCCCCCCC)n1)CC(C)(C)OC3 ZINC000097949591 569746893 /nfs/dbraw/zinc/74/68/93/569746893.db2.gz IEWLJZAJVICZSQ-UHFFFAOYSA-N 0 0 480.809 8.668 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl ZINC000097950686 569747029 /nfs/dbraw/zinc/74/70/29/569747029.db2.gz OSLVCRTWIGCRRM-KRWDZBQOSA-N 0 0 452.879 5.763 50 30 JKEARN CCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)cc1 ZINC000097947373 569746903 /nfs/dbraw/zinc/74/69/03/569746903.db2.gz MZYAGGZUYIWAPY-QQTULTPQSA-N 0 0 491.657 5.894 50 30 JKEARN O=C(NC(Nc1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1Cl ZINC000097949628 569746919 /nfs/dbraw/zinc/74/69/19/569746919.db2.gz RQWQCHPIDKYMEF-UHFFFAOYSA-N 0 0 499.160 6.675 50 30 JKEARN CCCCCCCCOC(=O)[C@H](NC(=O)CC1c2ccccc2-c2ccccc21)[C@H](O)c1ccccc1 ZINC000097949452 569746926 /nfs/dbraw/zinc/74/69/26/569746926.db2.gz WPFJZNLMUCMLGJ-FIRIVFDPSA-N 0 0 499.651 6.311 50 30 JKEARN CCCCCCCCCCCCn1c(SCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097949593 569746930 /nfs/dbraw/zinc/74/69/30/569746930.db2.gz ABAHUZXKEUNSRF-UHFFFAOYSA-N 0 0 470.683 5.945 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl ZINC000097950636 569747034 /nfs/dbraw/zinc/74/70/34/569747034.db2.gz NGAZTAGXDKNKRB-HNNXBMFYSA-N 0 0 493.715 6.453 50 30 JKEARN CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097950696 569747141 /nfs/dbraw/zinc/74/71/41/569747141.db2.gz GBUAIZVTILITJB-HNNXBMFYSA-N 0 0 469.822 5.054 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl ZINC000097950693 569747142 /nfs/dbraw/zinc/74/71/42/569747142.db2.gz NLJZLMZYUQBDJE-OAHLLOKOSA-N 0 0 469.822 5.054 50 30 JKEARN CCCCCCCCCCCCCC(=O)N[C@@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097950803 569747144 /nfs/dbraw/zinc/74/71/44/569747144.db2.gz JILVYCVLPAYCFZ-JOCHJYFZSA-N 0 0 479.920 7.621 50 30 JKEARN CCCCCCCCCCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F ZINC000097951315 569747266 /nfs/dbraw/zinc/74/72/66/569747266.db2.gz JDOOHXVOVRXWPH-SANMLTNESA-N 0 0 459.646 7.591 50 30 JKEARN O=C(Nc1cccc(F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097951019 569747271 /nfs/dbraw/zinc/74/72/71/569747271.db2.gz OLPQWLSAKREXAS-UHFFFAOYSA-N 0 0 457.161 5.503 50 30 JKEARN CCCCCCCCCCCCCCC(=O)N[C@H](Nc1cc(C)ccc1C)C(Cl)(Cl)Cl ZINC000097950954 569747299 /nfs/dbraw/zinc/74/72/99/569747299.db2.gz XTGGHGYHVHJYEF-DEOSSOPVSA-N 0 0 491.975 8.619 50 30 JKEARN CCCCCCCCCCCCCCCCn1c2ccccc2nc1NCc1c[nH]c2ccccc12 ZINC000097952635 569747405 /nfs/dbraw/zinc/74/74/05/569747405.db2.gz MSFWWPLKDWACSS-UHFFFAOYSA-N 0 0 486.748 9.611 50 30 JKEARN CCCCCCCCN1C(=O)N(c2ccc(C)cc2)[C@@H](N(O)C(=O)Nc2ccc(C)cc2)C1(C)C ZINC000097951540 569747409 /nfs/dbraw/zinc/74/74/09/569747409.db2.gz TWTSTJKYKYGKGJ-VWLOTQADSA-N 0 0 480.653 6.934 50 30 JKEARN CCCCCCCCCCCCCCCCCCn1c(C)nc(=O)c(-c2ccccc2)c1C ZINC000097951462 569747431 /nfs/dbraw/zinc/74/74/31/569747431.db2.gz GQVGAGNQFMWZGD-UHFFFAOYSA-N 0 0 452.727 8.789 50 30 JKEARN CCCCCCCCc1c([O-])nc(SCC[NH+](CCC)CCC)n(-c2ccccc2)c1=O ZINC000097951454 569747440 /nfs/dbraw/zinc/74/74/40/569747440.db2.gz UBOMJHPOXHTQJI-UHFFFAOYSA-N 0 0 459.700 6.055 50 30 JKEARN CCCCCCCOC(=O)c1c(N)n(-c2ccc([C@H](C)CC)cc2)c2nc3ccccc3nc12 ZINC000097952678 569747459 /nfs/dbraw/zinc/74/74/59/569747459.db2.gz AFYADUMJNOVIKH-LJQANCHMSA-N 0 0 458.606 6.797 50 30 JKEARN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000097953954 569747511 /nfs/dbraw/zinc/74/75/11/569747511.db2.gz DSWNDZXSPSPSIX-QHCPKHFHSA-N 0 0 471.605 5.077 50 30 JKEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2ccc3c(c2)OCO3)c1=O ZINC000097954108 569747529 /nfs/dbraw/zinc/74/75/29/569747529.db2.gz VLEDAPKIECSYLD-UHFFFAOYSA-N 0 0 469.545 5.291 50 30 JKEARN CCCCCCCSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CC(C)(C)OC3 ZINC000097953070 569747555 /nfs/dbraw/zinc/74/75/55/569747555.db2.gz OKSUKOGYUVABFW-UHFFFAOYSA-N 0 0 477.699 7.820 50 30 JKEARN CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(/C=C/c2ccccc2)CC1 ZINC000097954003 569747565 /nfs/dbraw/zinc/74/75/65/569747565.db2.gz RZIDOUNDDIJKBL-YFDWJFFGSA-N 0 0 497.643 5.543 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097953981 569747579 /nfs/dbraw/zinc/74/75/79/569747579.db2.gz POPWRRRQQUHKNY-JOCHJYFZSA-N 0 0 478.054 5.519 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cccc(C)c2)C1 ZINC000097954393 569747683 /nfs/dbraw/zinc/74/76/83/569747683.db2.gz MAAOYGBPLYJOST-RUZDIDTESA-N 0 0 459.678 7.786 50 30 JKEARN CCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000097954397 569747692 /nfs/dbraw/zinc/74/76/92/569747692.db2.gz QNTFDUGUBNGTTO-HSZRJFAPSA-N 0 0 461.650 7.096 50 30 JKEARN CCCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000097955670 569747799 /nfs/dbraw/zinc/74/77/99/569747799.db2.gz LMUAZGNYDQTPEW-XMMPIXPASA-N 0 0 475.677 7.486 50 30 JKEARN CCCCCCCCn1cc(OC(=O)CCCC)c2c3nc4ccccc4n3c(CCCC)nc21 ZINC000097955858 569747812 /nfs/dbraw/zinc/74/78/12/569747812.db2.gz HPNFUPDDBJMDBG-UHFFFAOYSA-N 0 0 476.665 7.636 50 30 JKEARN CCCCCCCCCn1cc(OC(=O)CCCC)c2c3nc4ccccc4n3c(CCCC)nc21 ZINC000097956560 569747817 /nfs/dbraw/zinc/74/78/17/569747817.db2.gz IKKKDXKBSRGVOB-UHFFFAOYSA-N 0 0 490.692 8.026 50 30 JKEARN CCCCCCCCCCCCN1C(=O)C(=CNc2ccc(CCCC)cc2)SC1=S ZINC000097961953 569747908 /nfs/dbraw/zinc/74/79/08/569747908.db2.gz LTDGKICMJUAAKR-DARPEHSRSA-N 0 0 460.753 8.064 50 30 JKEARN CCCCCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2)S/C1=N\c1ccccc1 ZINC000097960246 569747960 /nfs/dbraw/zinc/74/79/60/569747960.db2.gz NSBWKSWUZURLPD-WNMDNWPKSA-N 0 0 451.636 5.338 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)NC2=O)cc1 ZINC000097967132 569748119 /nfs/dbraw/zinc/74/81/19/569748119.db2.gz WHIGVYZNPLDCND-XLNRJJMWSA-N 0 0 487.463 7.080 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccnc3)C2=O)cc1 ZINC000097971149 569748157 /nfs/dbraw/zinc/74/81/57/569748157.db2.gz ITJDABDOSJZTNE-LTGZKZEYSA-N 0 0 469.632 5.367 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCN3CCOCC3)C2=O)cc1 ZINC000097971150 569748251 /nfs/dbraw/zinc/74/82/51/569748251.db2.gz PRFUNAFPXIHHHL-BSYVCWPDSA-N 0 0 476.708 5.349 50 30 JKEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000097977041 569748341 /nfs/dbraw/zinc/74/83/41/569748341.db2.gz RFPJZNBLJKQCJB-SFHVURJKSA-N 0 0 466.906 6.235 50 30 JKEARN CCCCCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O ZINC000097976951 569748353 /nfs/dbraw/zinc/74/83/53/569748353.db2.gz VWDJHTVBOXFJSJ-UHFFFAOYSA-N 0 0 465.642 5.359 50 30 JKEARN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1 ZINC000097983892 569748465 /nfs/dbraw/zinc/74/84/65/569748465.db2.gz VALPSUHLGOLWKN-CQSZACIVSA-N 0 0 499.251 6.849 50 30 JKEARN CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl ZINC000097994406 569748779 /nfs/dbraw/zinc/74/87/79/569748779.db2.gz TUMODSDJKLJKEI-QGZVFWFLSA-N 0 0 468.878 5.545 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000097994413 569748785 /nfs/dbraw/zinc/74/87/85/569748785.db2.gz OMOJWZLCMIACIL-INIZCTEOSA-N 0 0 483.849 5.444 50 30 JKEARN CCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000097997027 569748972 /nfs/dbraw/zinc/74/89/72/569748972.db2.gz RJRXSXFOLLBIFZ-ZIADKAODSA-N 0 0 478.658 6.465 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3ccccc3C(F)(F)F)C(=O)O2)cc1 ZINC000097997719 569749014 /nfs/dbraw/zinc/74/90/14/569749014.db2.gz ADUCGTWTKXQQKB-CLCOLTQESA-N 0 0 473.535 7.569 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cccc(OC(C)=O)c3)C(=O)O2)cc1 ZINC000097997741 569749023 /nfs/dbraw/zinc/74/90/23/569749023.db2.gz XXZWHFDPLFXJPU-QOMWVZHYSA-N 0 0 463.574 6.476 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)cc1 ZINC000097997718 569749043 /nfs/dbraw/zinc/74/90/43/569749043.db2.gz QACAXPNFFNSFKV-MOHJPFBDSA-N 0 0 495.616 6.576 50 30 biogenic JKEARN CCCCCCCCc1ccc(-c2ccc(C(=O)Nc3ccc(Br)cn3)cc2)cc1 ZINC000097997877 569749058 /nfs/dbraw/zinc/74/90/58/569749058.db2.gz PTQYVLHPCSOJKK-UHFFFAOYSA-N 0 0 465.435 7.666 50 30 JKEARN CCCCCCCCCCOc1ccc(C2=N/C(=C\c3cc(OC)c(OC)cc3OC)C(=O)O2)cc1 ZINC000097997735 569749065 /nfs/dbraw/zinc/74/90/65/569749065.db2.gz IBPGREJDHHVYDM-MOHJPFBDSA-N 0 0 495.616 6.576 50 30 JKEARN CCCCCCCOc1ccc(C2=N/C(=C\c3cccc(I)c3)C(=O)O2)cc1 ZINC000097997894 569749069 /nfs/dbraw/zinc/74/90/69/569749069.db2.gz CHOKFDWTZYTIDD-PGMHBOJBSA-N 0 0 489.353 5.985 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccccc4Cl)C(=O)O3)cc2)cc1 ZINC000097998397 569749095 /nfs/dbraw/zinc/74/90/95/569749095.db2.gz VSXGHOITJGZLFG-HFTWOUSFSA-N 0 0 472.028 8.255 50 30 JKEARN CCCCCCCCOC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc21 ZINC000097998498 569749102 /nfs/dbraw/zinc/74/91/02/569749102.db2.gz FNBVPQCMOCNNPO-UHFFFAOYSA-N 0 0 480.996 6.335 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)N(C(C)C)C(C)C)cc2)cc1 ZINC000098001176 569749289 /nfs/dbraw/zinc/74/92/89/569749289.db2.gz SWAVJLGXNDAZRI-UHFFFAOYSA-N 0 0 493.692 7.277 50 30 biogenic JKEARN CCCCCCCCC(=O)N(CCOC)CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000098016913 569749570 /nfs/dbraw/zinc/74/95/70/569749570.db2.gz WATZJLDXLYYDQA-UHFFFAOYSA-N 0 0 490.648 5.703 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(OC)cc2)c1 ZINC000098021316 569749586 /nfs/dbraw/zinc/74/95/86/569749586.db2.gz WYCGFBTWTOHBAX-NDEPHWFRSA-N 0 0 482.690 7.333 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(C)C ZINC000098016908 569749591 /nfs/dbraw/zinc/74/95/91/569749591.db2.gz NJQYPWQYDSZRQB-UHFFFAOYSA-N 0 0 478.612 6.214 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C)c(C)c2)c1 ZINC000098021306 569749605 /nfs/dbraw/zinc/74/96/05/569749605.db2.gz LDMDGKVLMLKXSD-MHZLTWQESA-N 0 0 452.664 7.161 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(OC)cc2)c1 ZINC000098021315 569749619 /nfs/dbraw/zinc/74/96/19/569749619.db2.gz WYCGFBTWTOHBAX-MUUNZHRXSA-N 0 0 482.690 7.333 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc([C@@H]2SCC(=O)N2c2ccccc2CCC)cc1 ZINC000098021467 569749664 /nfs/dbraw/zinc/74/96/64/569749664.db2.gz UXTSSNBLJRCVHR-MHZLTWQESA-N 0 0 452.664 7.107 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(C)c(C)c2)c1 ZINC000098021417 569749672 /nfs/dbraw/zinc/74/96/72/569749672.db2.gz XWGMBVGLQYCICU-GDLZYMKVSA-N 0 0 480.718 7.941 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C(C)C)cc2)c1 ZINC000098021437 569749680 /nfs/dbraw/zinc/74/96/80/569749680.db2.gz JVZLPFWZBLIVAP-NDEPHWFRSA-N 0 0 466.691 7.668 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccccc2F)c1 ZINC000098021401 569749723 /nfs/dbraw/zinc/74/97/23/569749723.db2.gz QNFJKBJIPJXMFQ-HHHXNRCGSA-N 0 0 470.654 7.464 50 30 JKEARN CCCCCCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C(C)C)cc2)c1 ZINC000098021457 569749734 /nfs/dbraw/zinc/74/97/34/569749734.db2.gz ITPQGSWJVVYLOH-MHZLTWQESA-N 0 0 452.664 7.278 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc([C@H]2SCC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000098022847 569749737 /nfs/dbraw/zinc/74/97/37/569749737.db2.gz YFPPQDHJOQWNHV-AREMUKBSSA-N 0 0 454.636 6.553 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(OCC)cc2)c1 ZINC000098022854 569749738 /nfs/dbraw/zinc/74/97/38/569749738.db2.gz MEDCWRJTFXTHQW-HHHXNRCGSA-N 0 0 468.663 6.943 50 30 JKEARN CCCCCCCCCCOC(=O)c1cc(C(=O)OCCCCCCCCCC)c(C)nc1C ZINC000098023040 569749813 /nfs/dbraw/zinc/74/98/13/569749813.db2.gz RXQJDTODEFXLMS-UHFFFAOYSA-N 0 0 475.714 8.293 50 30 JKEARN CCCCCCCCC(=O)Nc1ccccc1[C@@H]1SCC(=O)N1c1cc(C)ccc1OC ZINC000098022906 569749826 /nfs/dbraw/zinc/74/98/26/569749826.db2.gz BBOMFCXQGCFZHH-SANMLTNESA-N 0 0 454.636 6.471 50 30 JKEARN O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000098044999 569749919 /nfs/dbraw/zinc/74/99/19/569749919.db2.gz YHJUVTIYEJRJTF-UHFFFAOYSA-N 0 0 457.264 5.277 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N(Cc2cccc3ccccc32)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000098048004 569749975 /nfs/dbraw/zinc/74/99/75/569749975.db2.gz JKBPRPKNQUEBEI-SANMLTNESA-N 0 0 493.669 6.019 50 30 JKEARN CCCCCCCOC(=O)CCCCCN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000098045415 569750004 /nfs/dbraw/zinc/75/00/04/569750004.db2.gz MWCXDQGOTDUJMF-QYVZARNFSA-N 0 0 487.640 5.953 50 30 JKEARN CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc32)cc1 ZINC000098050385 569750090 /nfs/dbraw/zinc/75/00/90/569750090.db2.gz VCHCXQOCPQAUHD-UHFFFAOYSA-N 0 0 493.647 8.017 50 30 JKEARN O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000098050555 569750114 /nfs/dbraw/zinc/75/01/14/569750114.db2.gz ODMRCVFOZCGVCD-UHFFFAOYSA-N 0 0 459.264 5.539 50 30 JKEARN O=C(Nc1cc(Cl)cc(Cl)c1)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F ZINC000100405155 569759291 /nfs/dbraw/zinc/75/92/91/569759291.db2.gz BOPSPIOZABUPGT-QDTIIGTASA-N 0 0 472.172 5.550 50 30 JKEARN CCN(CC)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c(O)c1 ZINC000100007347 569751366 /nfs/dbraw/zinc/75/13/66/569751366.db2.gz MVNOLHGVVSZGBJ-HSZRJFAPSA-N 0 0 455.595 5.098 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)Nc2ccc(I)cc2)cc1 ZINC000100028945 569751478 /nfs/dbraw/zinc/75/14/78/569751478.db2.gz RKQITZSLASZIPH-UHFFFAOYSA-N 0 0 494.417 7.455 50 30 JKEARN CC1(C)CC(=O)C(C(c2c3ccccc3cc3ccccc32)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100041486 569751821 /nfs/dbraw/zinc/75/18/21/569751821.db2.gz QHIKOKYYVAXWME-LJAQVGFWSA-N 0 0 468.593 6.852 50 30 JKEARN CC1(C)CC(=O)C(C(c2c3ccccc3cc3ccccc32)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100041483 569751827 /nfs/dbraw/zinc/75/18/27/569751827.db2.gz QHIKOKYYVAXWME-GDLZYMKVSA-N 0 0 468.593 6.852 50 30 JKEARN C=CCn1c(-c2ccccc2)c(NC(=O)c2ccco2)s/c1=N\c1ccc(Br)cc1 ZINC000100055536 569752026 /nfs/dbraw/zinc/75/20/26/569752026.db2.gz LUKRQSHOIPJRGH-BZZOAKBMSA-N 0 0 480.387 6.243 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(F)c(F)cc1Cl ZINC000100058915 569752146 /nfs/dbraw/zinc/75/21/46/569752146.db2.gz YZXNXIWYRCDOHQ-UHFFFAOYSA-N 0 0 459.065 9.001 50 30 JKEARN CCCCCCCCOc1cc(Br)c(Br)cc1OCCCCCCCC ZINC000100088974 569752743 /nfs/dbraw/zinc/75/27/43/569752743.db2.gz YEYRWRVHDLPUGQ-UHFFFAOYSA-N 0 0 492.336 8.690 50 30 JKEARN Cc1ccc(-c2c(CCC(C)N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])oc3ccc([N+](=O)[O-])cc32)o1 ZINC000100091164 569752753 /nfs/dbraw/zinc/75/27/53/569752753.db2.gz KNIUTUYNKUHJSB-ZMOGYAJESA-N 0 0 493.432 6.146 50 30 JKEARN CCOc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2c2ccc(OCC)cc2)cc1 ZINC000100119206 569753284 /nfs/dbraw/zinc/75/32/84/569753284.db2.gz HBGODBLWTIDUFW-VDZPOYGUSA-N 0 0 489.597 5.649 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1cccc(O)c1 ZINC000100136623 569753502 /nfs/dbraw/zinc/75/35/02/569753502.db2.gz KPRLEQTWOIFKTE-IQGLISFBSA-N 0 0 498.044 5.704 50 30 JKEARN CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc32)CC(C)(C)CC1=O ZINC000100140321 569753685 /nfs/dbraw/zinc/75/36/85/569753685.db2.gz YAJNUCWGYKNMLG-UHFFFAOYSA-N 0 0 472.629 6.200 50 30 JKEARN CC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc32)C[C@H](c2ccccc2)CC1=O ZINC000100148059 569753893 /nfs/dbraw/zinc/75/38/93/569753893.db2.gz QWBJVWAYXKNKIR-SFHVURJKSA-N 0 0 470.491 5.497 50 30 JKEARN CCCCCCCCc1ccc(-c2ccc(C3=N/C(=C\c4ccc(C)cc4)C(=O)O3)cc2)cc1 ZINC000100166121 569754508 /nfs/dbraw/zinc/75/45/08/569754508.db2.gz VMFAJTNJMXDWCW-IADYIPOJSA-N 0 0 451.610 7.910 50 30 JKEARN CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC[C@@H]3O[C@H]3CCC)cc2)cc1 ZINC000100167556 569754690 /nfs/dbraw/zinc/75/46/90/569754690.db2.gz SDWUPBPBMWMRLN-NSOVKSMOSA-N 0 0 468.634 7.372 50 30 JKEARN CCCCCCCCOc1ccc(/C=C\c2ccc3cc(Br)ccc3n2)c(F)c1F ZINC000100167986 569754713 /nfs/dbraw/zinc/75/47/13/569754713.db2.gz BNZKEZQHYCQDJX-WQLSENKSSA-N 0 0 474.389 8.185 50 30 JKEARN CCCCCCCCOc1ccc(NC=C2N=C(c3ccc(OCCCC)cc3)OC2=O)cc1 ZINC000100168337 569754739 /nfs/dbraw/zinc/75/47/39/569754739.db2.gz UCWPSSMOCLBLJI-QLYXXIJNSA-N 0 0 464.606 6.862 50 30 JKEARN CCCCCn1c2ccccc2nc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000100174108 569754780 /nfs/dbraw/zinc/75/47/80/569754780.db2.gz DLCVQPILPJXHIG-WSDLNYQXSA-N 0 0 465.189 6.208 50 30 JKEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)c1ccccc1Cl ZINC000036044885 569755265 /nfs/dbraw/zinc/75/52/65/569755265.db2.gz BZLFQJNLKKSBMC-UHFFFAOYSA-N 0 0 488.950 5.599 50 30 JKEARN COc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1COc1cccc(C(F)(F)F)c1 ZINC000036046215 569755722 /nfs/dbraw/zinc/75/57/22/569755722.db2.gz NVEUINBAXWRBSH-UHFFFAOYSA-N 0 0 481.518 6.468 50 30 JKEARN CSc1c(C#N)c(-c2cccs2)nn1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036048330 569755813 /nfs/dbraw/zinc/75/58/13/569755813.db2.gz DASROBHTEPYPHV-UHFFFAOYSA-N 0 0 497.467 5.480 50 30 JKEARN CCOc1cc2c(cc1OCC)-c1c(C#N)c(/N=N/c3ccccc3)c(-c3ccccc3)n1CC2 ZINC000100224970 569755842 /nfs/dbraw/zinc/75/58/42/569755842.db2.gz SJBZYUPRRJGDBE-QNEJGDQOSA-N 0 0 462.553 7.463 50 30 JKEARN CCCCCCCc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccc(C)c(C)c2)cc1 ZINC000100225004 569755864 /nfs/dbraw/zinc/75/58/64/569755864.db2.gz YTDGEKWDEZBMFO-UHFFFAOYSA-N 0 0 497.643 5.472 50 30 JKEARN CCCCCCCc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2-c2ccc(CC)cc2)cc1 ZINC000100225013 569755898 /nfs/dbraw/zinc/75/58/98/569755898.db2.gz QKMLBMYOJRTISE-UHFFFAOYSA-N 0 0 497.643 5.418 50 30 JKEARN CCOc1ccc(N2C(=O)C(=O)C(=C(O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100241714 569756229 /nfs/dbraw/zinc/75/62/29/569756229.db2.gz XDOHBPJQIXVXFE-OBGMXFBLSA-N 0 0 470.481 5.176 50 30 JKEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc(Cl)c(C(F)(F)F)c1 ZINC000100262158 569756544 /nfs/dbraw/zinc/75/65/44/569756544.db2.gz OLBBLVRNJSQCFD-OXQFVNEUSA-N 0 0 476.307 5.602 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)Nc2ccccc2I)cc1 ZINC000100282481 569756719 /nfs/dbraw/zinc/75/67/19/569756719.db2.gz DWESNLLZLQDFKP-UHFFFAOYSA-N 0 0 494.417 7.455 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)NCCOc1ccccc1Cc1ccccc1 ZINC000100282642 569756726 /nfs/dbraw/zinc/75/67/26/569756726.db2.gz CAQIMDWECVITFU-UHFFFAOYSA-N 0 0 493.776 9.034 50 30 JKEARN CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(Cl)cc2)S/C1=N/c1ccccc1 ZINC000100289998 569756806 /nfs/dbraw/zinc/75/68/06/569756806.db2.gz JUBUJJXWZYFQCD-JDQSIPCVSA-N 0 0 451.979 5.771 50 30 JKEARN CCc1ccc(/N=C2/S/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)C(=O)N2C)cc1 ZINC000100299260 569756921 /nfs/dbraw/zinc/75/69/21/569756921.db2.gz HPJMPOIDUHIBAR-KBCCKEIDSA-N 0 0 483.593 5.942 50 30 JKEARN COc1ccc(NC=CC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)cc1Cl ZINC000100293378 569756966 /nfs/dbraw/zinc/75/69/66/569756966.db2.gz ZFLQVEZXRKHIMW-ZHACJKMWSA-N 0 0 462.760 7.043 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000100307162 569757155 /nfs/dbraw/zinc/75/71/55/569757155.db2.gz AGXGBNCGGADFTM-UHFFFAOYSA-N 0 0 478.717 9.341 50 30 JKEARN Fc1ccc(COc2ccccc2CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 ZINC000100304002 569757164 /nfs/dbraw/zinc/75/71/64/569757164.db2.gz VCURJEGKEWWOTI-OOEWDAAOSA-N 0 0 460.324 6.426 50 30 JKEARN CCCCCCCCCCCCCCCCCCNc1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000100309205 569757167 /nfs/dbraw/zinc/75/71/67/569757167.db2.gz MSEHBOQBRYAONO-UHFFFAOYSA-N 0 0 461.687 7.933 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OCc2ccccc2)cc1 ZINC000100307144 569757199 /nfs/dbraw/zinc/75/71/99/569757199.db2.gz UCRLEKRZANBRGU-UHFFFAOYSA-N 0 0 466.706 9.433 50 30 JKEARN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc(OC)c1OC ZINC000100322911 569757407 /nfs/dbraw/zinc/75/74/07/569757407.db2.gz PRUFJEHFUVIADX-CENQWQLUSA-N 0 0 452.576 5.649 50 30 JKEARN COc1cc(OC)c(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)cc1Br ZINC000100333575 569757564 /nfs/dbraw/zinc/75/75/64/569757564.db2.gz ZHZCZUBIMJAPIJ-IAUUDGPGSA-N 0 0 487.419 6.013 50 30 JKEARN FC(F)(F)c1cc(N=CC=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000100388032 569758565 /nfs/dbraw/zinc/75/85/65/569758565.db2.gz YRUIBEKLLDGFKP-OFVINRFISA-N 0 0 494.279 8.090 50 30 JKEARN FC(F)(F)c1cc(N=CC=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000100388033 569758576 /nfs/dbraw/zinc/75/85/76/569758576.db2.gz YRUIBEKLLDGFKP-PKMICXTGSA-N 0 0 494.279 8.090 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000036258535 569758996 /nfs/dbraw/zinc/75/89/96/569758996.db2.gz CGDCTADPSSOQFG-LDADJPATSA-N 0 0 479.476 5.353 50 30 JKEARN O=C1/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000100415676 569759642 /nfs/dbraw/zinc/75/96/42/569759642.db2.gz IYDLTVQWVIPTNA-DQQQEIHASA-N 0 0 486.612 7.341 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cc(Br)ccc1O ZINC000100415011 569759660 /nfs/dbraw/zinc/75/96/60/569759660.db2.gz GFKORFVSFDTMHO-LJQANCHMSA-N 0 0 450.332 5.092 50 30 JKEARN CCCCc1ccc(NC(=S)C2=C(NCc3ccc4c(c3)OCO4)CC(C)(C)CC2=O)cc1 ZINC000100425221 569760124 /nfs/dbraw/zinc/76/01/24/569760124.db2.gz GUYLWIUCGHLFBY-UHFFFAOYSA-N 0 0 464.631 5.930 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)OC[C@H](COCCCCO)OC ZINC000100438483 569761166 /nfs/dbraw/zinc/76/11/66/569761166.db2.gz FAOCJNWWPKMKJS-SANMLTNESA-N 0 0 473.739 6.778 50 30 JKEARN C=CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316017 569762108 /nfs/dbraw/zinc/76/21/08/569762108.db2.gz MTQNFOCJIAFBNN-XMMPIXPASA-N 0 0 487.600 5.347 50 30 JKEARN C=CCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316251 569762268 /nfs/dbraw/zinc/76/22/68/569762268.db2.gz ZOPMJUGXLOFTHA-HHHXNRCGSA-N 0 0 497.639 5.793 50 30 JKEARN C=CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)Cc1ccccc1 ZINC000036316250 569762275 /nfs/dbraw/zinc/76/22/75/569762275.db2.gz ZOPMJUGXLOFTHA-MHZLTWQESA-N 0 0 497.639 5.793 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl ZINC000100499138 569762561 /nfs/dbraw/zinc/76/25/61/569762561.db2.gz WCEHKVUQAAOKAL-FQEVSTJZSA-N 0 0 488.912 6.689 50 30 JKEARN Fc1cccc(-c2nc3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3o2)c1 ZINC000100507494 569763151 /nfs/dbraw/zinc/76/31/51/569763151.db2.gz HAMKKKGZWRXBNP-MZJWZYIUSA-N 0 0 461.290 7.407 50 30 JKEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccc(F)cc2)cc1 ZINC000100550560 569764246 /nfs/dbraw/zinc/76/42/46/569764246.db2.gz NGCTUNAKVUSSOH-RXFWQSSRSA-N 0 0 463.549 5.395 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(Cl)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000100550455 569764251 /nfs/dbraw/zinc/76/42/51/569764251.db2.gz OSTTYVXBISCDIN-KOSHJBKYSA-N 0 0 451.950 5.360 50 30 JKEARN Cc1[n-]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000100553768 569764294 /nfs/dbraw/zinc/76/42/94/569764294.db2.gz HQPLYJAGWCGFDV-NRFANRHFSA-N 0 0 490.386 5.568 50 30 JKEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc(F)cc2)cc1 ZINC000100550564 569764332 /nfs/dbraw/zinc/76/43/32/569764332.db2.gz NGCTUNAKVUSSOH-IBVKSMDESA-N 0 0 463.549 5.395 50 30 JKEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OC(C)C)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100557209 569764508 /nfs/dbraw/zinc/76/45/08/569764508.db2.gz LOVAATYBLGJDJA-OWOAZTCBSA-N 0 0 491.584 5.151 50 30 JKEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000100557223 569764509 /nfs/dbraw/zinc/76/45/09/569764509.db2.gz GGWFSVRNECHTQT-RXFWQSSRSA-N 0 0 493.625 5.059 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000100557379 569764620 /nfs/dbraw/zinc/76/46/20/569764620.db2.gz POKVBZOMKTUNLC-JIPXPUAJSA-N 0 0 475.585 5.265 50 30 JKEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1Cl ZINC000100558805 569764634 /nfs/dbraw/zinc/76/46/34/569764634.db2.gz OWXHAFTYVZGHGM-CJAUYULYSA-N 0 0 465.977 5.663 50 30 JKEARN C=CCn1c(SCCCCCCCCCCCC)nc2scc(-c3ccccc3)c2c1=O ZINC000100600742 569765448 /nfs/dbraw/zinc/76/54/48/569765448.db2.gz WUISKZHNLHQARM-UHFFFAOYSA-N 0 0 468.732 8.324 50 30 JKEARN O=C1C[C@H](SC(=NCCc2ccccc2)Nc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1 ZINC000100608841 569765576 /nfs/dbraw/zinc/76/55/76/569765576.db2.gz UNRGCVNDXHWMQB-QFIPXVFZSA-N 0 0 481.980 5.364 50 30 JKEARN Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000100618939 569765707 /nfs/dbraw/zinc/76/57/07/569765707.db2.gz DHRLFEJASBKCIX-HQKGYENSSA-N 0 0 476.045 7.294 50 30 JKEARN CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100650288 569766046 /nfs/dbraw/zinc/76/60/46/569766046.db2.gz ZDGHQYVUDHZLFU-RUZDIDTESA-N 0 0 458.606 5.171 50 30 JKEARN CCCCCCCN(C(=S)Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1=O ZINC000100650118 569766082 /nfs/dbraw/zinc/76/60/82/569766082.db2.gz XHYCIBAQHKWODT-XMMPIXPASA-N 0 0 499.652 5.916 50 30 JKEARN CCCCCCCCOc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000100667524 569766436 /nfs/dbraw/zinc/76/64/36/569766436.db2.gz QXQGZJJINCUIKA-UHFFFAOYSA-N 0 0 462.590 5.461 50 30 JKEARN CC(C)/C(Cl)=N\OC(NC(=O)Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000100678779 569766818 /nfs/dbraw/zinc/76/68/18/569766818.db2.gz QAEJFRVIWAMAFK-ORBVJSQLSA-N 0 0 473.723 5.873 50 30 JKEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 ZINC000100692155 569766978 /nfs/dbraw/zinc/76/69/78/569766978.db2.gz UQKPBVCPVGFARP-UHFFFAOYSA-N 0 0 484.710 6.069 50 30 JKEARN CCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl ZINC000100699831 569767100 /nfs/dbraw/zinc/76/71/00/569767100.db2.gz NHNWQZLGQSWIAP-LJQANCHMSA-N 0 0 480.933 6.543 50 30 JKEARN CCCCCCCCCCCCS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100699465 569767102 /nfs/dbraw/zinc/76/71/02/569767102.db2.gz SBWHLOAEBCUOFI-HXUWFJFHSA-N 0 0 454.474 6.735 50 30 JKEARN CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](O)c1ccccc1 ZINC000100708221 569767361 /nfs/dbraw/zinc/76/73/61/569767361.db2.gz YMVWORYGRSZHAY-FTJBHMTQSA-N 0 0 483.630 5.124 50 30 JKEARN CCCCCCCCCCOc1ccc(/C=N/n2cnc3c4cc(OC)ccc4[nH]c3c2=O)cc1 ZINC000100712011 569767466 /nfs/dbraw/zinc/76/74/66/569767466.db2.gz PCBWXEWDORYQGW-NDZAJKAJSA-N 0 0 474.605 6.288 50 30 JKEARN O=C(C(c1ccccc1)c1ccccc1)[C@H]1C(=O)c2ccccc2/C1=N\N=C\C=C\c1ccccc1 ZINC000100718694 569767603 /nfs/dbraw/zinc/76/76/03/569767603.db2.gz GIPVKEYSNVZEHD-DPLWVXDNSA-N 0 0 468.556 6.389 50 30 JKEARN CC1(C)CC2=C(Sc3ccccc3N2)C(O)=C1C(=O)C(=O)Nc1ccc(Cl)cc1Cl ZINC000100721863 569767746 /nfs/dbraw/zinc/76/77/46/569767746.db2.gz FDKIIKCCWVVPBC-KRWDZBQOSA-N 0 0 461.370 5.546 50 30 JKEARN CC1(C)CC2=C(Sc3ccccc3N2)C(O)=C1C(=O)C(=O)Nc1ccc(Cl)cc1Cl ZINC000100721865 569767756 /nfs/dbraw/zinc/76/77/56/569767756.db2.gz FDKIIKCCWVVPBC-QGZVFWFLSA-N 0 0 461.370 5.546 50 30 JKEARN CC1(C)CC2=C(Sc3ccccc3N2)C(O)=C1C(=O)C(=O)Nc1cc(Cl)ccc1Cl ZINC000100721852 569767764 /nfs/dbraw/zinc/76/77/64/569767764.db2.gz HWTOLSWCHKVEEN-QGZVFWFLSA-N 0 0 461.370 5.546 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000100734502 569768097 /nfs/dbraw/zinc/76/80/97/569768097.db2.gz FKJYMKUCDUHAMV-OAHLLOKOSA-N 0 0 459.270 5.799 50 30 JKEARN C=CCNC(=O)c1c(N)n(-c2ccc(OCCCCCCCC)cc2)c2nc3ccccc3nc21 ZINC000100733145 569768168 /nfs/dbraw/zinc/76/81/68/569768168.db2.gz ARQFEACFEAUJGB-UHFFFAOYSA-N 0 0 471.605 5.811 50 30 JKEARN C=CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346277 569769408 /nfs/dbraw/zinc/76/94/08/569769408.db2.gz JWKZYQWKUICRAN-DEOSSOPVSA-N 0 0 491.563 5.271 50 30 JKEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(C[C@H](CC)CCCC)C2=O)C1=O ZINC000100798619 569770488 /nfs/dbraw/zinc/77/04/88/569770488.db2.gz IUVNMAQKDHCNLI-VLZBMTSBSA-N 0 0 472.720 6.791 50 30 JKEARN CCCCCCCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2 ZINC000100792904 569770211 /nfs/dbraw/zinc/77/02/11/569770211.db2.gz JUZWQXKVPSFTSF-QFIPXVFZSA-N 0 0 450.564 5.833 50 30 JKEARN CCCCCCCc1ccc(N(C(C)=O)C2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000100798331 569770229 /nfs/dbraw/zinc/77/02/29/569770229.db2.gz FNGKUBFFDPFGOM-UHFFFAOYSA-N 0 0 472.629 6.329 50 30 JKEARN CCCCCCCCCCCC[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 ZINC000100815656 569770672 /nfs/dbraw/zinc/77/06/72/569770672.db2.gz BMJYTPCJPIAGED-HKBQPEDESA-N 0 0 477.736 7.440 50 30 JKEARN CCCCCCCC[C@H](CCCCCC)CS(=O)(=O)c1ccc(-n2[nH]c(N)cc2=O)cc1 ZINC000100815871 569770726 /nfs/dbraw/zinc/77/07/26/569770726.db2.gz NJSJZJJISRNWGG-NRFANRHFSA-N 0 0 463.688 5.806 50 30 JKEARN CCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3C)c3ccccc3C2=O)cc1 ZINC000100822228 569771435 /nfs/dbraw/zinc/77/14/35/569771435.db2.gz SBJNBIJSIFBZFZ-NFFVHWSESA-N 0 0 460.555 5.072 50 30 JKEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)cc3C)C(=O)c3ccccc32)cc1 ZINC000100822218 569771455 /nfs/dbraw/zinc/77/14/55/569771455.db2.gz QFQDDSCRIXMYNE-COOPMVRXSA-N 0 0 460.555 5.072 50 30 JKEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1 ZINC000100822341 569771553 /nfs/dbraw/zinc/77/15/53/569771553.db2.gz UTOGFWAFPBDMQU-COOPMVRXSA-N 0 0 460.555 5.072 50 30 JKEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3cc(Cl)ccc3C)C(=O)c3ccccc32)cc1 ZINC000100822323 569771595 /nfs/dbraw/zinc/77/15/95/569771595.db2.gz CKVCXQMKBCKXPQ-NFFVHWSESA-N 0 0 480.973 5.417 50 30 JKEARN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc21 ZINC000100822980 569771623 /nfs/dbraw/zinc/77/16/23/569771623.db2.gz XGHRIMKMYBCJPS-UHFFFAOYSA-N 0 0 488.562 5.886 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3OC)C2=O)cc1 ZINC000100835135 569771898 /nfs/dbraw/zinc/77/18/98/569771898.db2.gz AMXRTINSDXLCFM-NKFKGCMQSA-N 0 0 498.670 5.981 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc1 ZINC000100842210 569772192 /nfs/dbraw/zinc/77/21/92/569772192.db2.gz QIZPRGVPBIFXGP-MOHJPFBDSA-N 0 0 453.673 7.449 50 30 JKEARN CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)N(C)C)cc1N ZINC000100853192 569772335 /nfs/dbraw/zinc/77/23/35/569772335.db2.gz VMYZSVSAVCNNLQ-UHFFFAOYSA-N 0 0 456.762 7.093 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2c(NCCCCC)nc3ccccn3c2=O)SC1=S ZINC000100854857 569772338 /nfs/dbraw/zinc/77/23/38/569772338.db2.gz GDTBHXSZIPJVCQ-CZIZESTLSA-N 0 0 486.707 5.858 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S ZINC000100854839 569772350 /nfs/dbraw/zinc/77/23/50/569772350.db2.gz LKBZEIXAUXWHIY-KNTRCKAVSA-N 0 0 472.680 5.387 50 30 JKEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCCCCCCC)C1=O ZINC000100854848 569772352 /nfs/dbraw/zinc/77/23/52/569772352.db2.gz VFRRINACXUBNER-KNTRCKAVSA-N 0 0 470.664 5.163 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000100852388 569772400 /nfs/dbraw/zinc/77/24/00/569772400.db2.gz GMGCMNWFYNXCMN-MOHJPFBDSA-N 0 0 453.673 7.449 50 30 JKEARN CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100856183 569772487 /nfs/dbraw/zinc/77/24/87/569772487.db2.gz DVTDLVPZVUZSNC-NKFKGCMQSA-N 0 0 455.645 6.840 50 30 JKEARN CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccccc1C(F)(F)F ZINC000100856221 569772528 /nfs/dbraw/zinc/77/25/28/569772528.db2.gz CAAGZYVSIDGOHA-UHFFFAOYSA-N 0 0 456.637 9.088 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S ZINC000100854879 569772531 /nfs/dbraw/zinc/77/25/31/569772531.db2.gz XTXQNCRTUKAQGM-XDJHFCHBSA-N 0 0 482.631 5.071 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000100871085 569772947 /nfs/dbraw/zinc/77/29/47/569772947.db2.gz HLPCOQVXJYEDFV-QJOMJCCJSA-N 0 0 496.101 7.364 50 30 JKEARN CCCCCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(C)c(F)c2)SC1=S ZINC000100871335 569772995 /nfs/dbraw/zinc/77/29/95/569772995.db2.gz MPZZUFNQTOZOGG-ULJHMMPZSA-N 0 0 493.673 7.158 50 30 JKEARN C=CCn1c2ccc(OCC)cc2s/c1=N\C(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000100875016 569773559 /nfs/dbraw/zinc/77/35/59/569773559.db2.gz FVBGLQKDKIHZGT-HYOGKJQXSA-N 0 0 465.578 6.244 50 30 JKEARN C[C@]12CCC[C@@H]1[C@@H]1C[C@@H]3O[C@@]34C[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@]4(C)[C@@H]1CC2 ZINC000036371975 569773584 /nfs/dbraw/zinc/77/35/84/569773584.db2.gz UHBQQROSQQYOOK-FTCAHONASA-N 0 0 484.549 5.593 50 30 JKEARN C#C[C@]1(OC(=O)c2ccccc2)CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000036371982 569773615 /nfs/dbraw/zinc/77/36/15/569773615.db2.gz MCXKVILHTHXERY-FXZBFONQSA-N 0 0 460.614 6.110 50 30 JKEARN O=C1[C@@H](Cc2ccc(Cl)cc2)S/C(=N/N=C/c2ccc(Cl)cc2)N1Cc1ccco1 ZINC000100878553 569774017 /nfs/dbraw/zinc/77/40/17/569774017.db2.gz GINICFLKRVNSMD-FRMXWXCUSA-N 0 0 458.370 5.663 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)[nH]c(=O)c1[C@@H]2c1ccc(O)cc1 ZINC000100888115 569774348 /nfs/dbraw/zinc/77/43/48/569774348.db2.gz VSZHZNCVBMKCOC-HXUWFJFHSA-N 0 0 477.561 5.108 50 30 JKEARN CCCCCCCCn1c(=N)c2cc(OC)c(OC)cc2nc1SCc1c(C)cc(C)cc1C ZINC000100912905 569775406 /nfs/dbraw/zinc/77/54/06/569775406.db2.gz ICPDAMGIZDSVQM-UHFFFAOYSA-N 0 0 481.706 7.111 50 30 JKEARN CCCCCCCCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccc(C)cc2O3)cc1 ZINC000100939289 569776849 /nfs/dbraw/zinc/77/68/49/569776849.db2.gz ZOKHIUBTZPSFCF-UHFFFAOYSA-N 0 0 486.612 7.735 50 30 JKEARN CCSc1nnc(-c2ccco2)n1/N=C/c1ccc(COc2cc(C)c(Cl)c(C)c2)o1 ZINC000036611387 569777491 /nfs/dbraw/zinc/77/74/91/569777491.db2.gz MIIRDQWWJKLFTH-WYMPLXKRSA-N 0 0 456.955 5.975 50 30 JKEARN Cc1cc(C(F)(F)F)nc2sc3c(nc(N)c(C#N)c3-c3ccc(Cl)cc3Cl)c21 ZINC000036611053 569777533 /nfs/dbraw/zinc/77/75/33/569777533.db2.gz HTWYKSRZEGPREJ-UHFFFAOYSA-N 0 0 453.276 6.599 50 30 JKEARN CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Cl)c(Cl)c2)o1 ZINC000036611838 569777652 /nfs/dbraw/zinc/77/76/52/569777652.db2.gz HBPDLCXHGOBVOK-YSURURNPSA-N 0 0 475.348 6.469 50 30 JKEARN CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1 ZINC000036611883 569777666 /nfs/dbraw/zinc/77/76/66/569777666.db2.gz HEHMLTZIICVBIT-MWRNPHMMSA-N 0 0 478.418 5.719 50 30 JKEARN CCCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2cc(Cl)ccc2Cl)o1 ZINC000036611923 569777676 /nfs/dbraw/zinc/77/76/76/569777676.db2.gz ZCYRIWHOKJKPPW-PGGKNCGUSA-N 0 0 479.311 6.160 50 30 JKEARN CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Br)cc1 ZINC000100969875 569778000 /nfs/dbraw/zinc/77/80/00/569778000.db2.gz QTKVVQHPAOYZAM-UHFFFAOYSA-N 0 0 460.522 7.209 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1N ZINC000100969898 569778036 /nfs/dbraw/zinc/77/80/36/569778036.db2.gz RMSAMELDLCWLCB-UHFFFAOYSA-N 0 0 494.786 7.740 50 30 JKEARN CCCCOc1ccccc1NC(=O)CC1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000100982205 569778488 /nfs/dbraw/zinc/77/84/88/569778488.db2.gz RFJVSISNBNRACS-ZGGJALHESA-N 0 0 473.598 6.030 50 30 JKEARN CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000100988122 569778740 /nfs/dbraw/zinc/77/87/40/569778740.db2.gz RVNRPNIBFJHUAF-OAHLLOKOSA-N 0 0 493.715 6.453 50 30 JKEARN CCOc1ccc(/N=C2/c3ccccc3N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100998964 569778841 /nfs/dbraw/zinc/77/88/41/569778841.db2.gz UJBURFHQHWEFAH-HYOGKJQXSA-N 0 0 453.586 5.465 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000101004895 569778907 /nfs/dbraw/zinc/77/89/07/569778907.db2.gz ARRYLAWOYQKYOH-HKWRFOASSA-N 0 0 486.707 5.633 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1N ZINC000101016672 569779405 /nfs/dbraw/zinc/77/94/05/569779405.db2.gz DEKUMQFCIFBAQV-UHFFFAOYSA-N 0 0 482.731 6.150 50 30 JKEARN CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)c2ccccc2)cc1N ZINC000101017622 569779557 /nfs/dbraw/zinc/77/95/57/569779557.db2.gz YQXGLRUAYIOPLY-UHFFFAOYSA-N 0 0 473.723 7.962 50 30 JKEARN CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)N(C)C)cc1N ZINC000101017619 569779576 /nfs/dbraw/zinc/77/95/76/569779576.db2.gz UJEULBGDIKRCNF-UHFFFAOYSA-N 0 0 481.791 7.217 50 30 JKEARN CCCCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 ZINC000101016990 569779604 /nfs/dbraw/zinc/77/96/04/569779604.db2.gz YASHBPCZOQFLFE-UHFFFAOYSA-N 0 0 482.731 6.755 50 30 JKEARN CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000101016833 569779630 /nfs/dbraw/zinc/77/96/30/569779630.db2.gz IFODRVJDFJCAOU-UHFFFAOYSA-N 0 0 490.688 5.497 50 30 JKEARN Cc1cc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)n2c3ccccc3nc2c1C#N ZINC000036646030 569779639 /nfs/dbraw/zinc/77/96/39/569779639.db2.gz RSLUQQFVOBOYFJ-UHFFFAOYSA-N 0 0 458.550 6.067 50 30 JKEARN CCCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl ZINC000101022352 569779670 /nfs/dbraw/zinc/77/96/70/569779670.db2.gz RXESSKGQYMVTTR-KRWDZBQOSA-N 0 0 452.879 5.845 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCC ZINC000101019958 569779671 /nfs/dbraw/zinc/77/96/71/569779671.db2.gz WYZSGZLUHOZOIN-UHFFFAOYSA-N 0 0 451.824 10.285 50 30 JKEARN CCCCCCCCCCCCCCCCCC(=O)c1ccc(-c2ccccc2)cc1OC ZINC000101020074 569779686 /nfs/dbraw/zinc/77/96/86/569779686.db2.gz SSPFIMPWVCCBGI-UHFFFAOYSA-N 0 0 450.707 9.806 50 30 JKEARN Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1Cl ZINC000101069908 569781095 /nfs/dbraw/zinc/78/10/95/569781095.db2.gz MBRYCFZYXWCYQI-JBCNATCCSA-N 0 0 482.761 6.037 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069774 569781117 /nfs/dbraw/zinc/78/11/17/569781117.db2.gz SLLOSMSSMVYEGL-MRJHHRETSA-N 0 0 466.306 5.523 50 30 JKEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101069767 569781135 /nfs/dbraw/zinc/78/11/35/569781135.db2.gz WOBZHKXUURSTQJ-AYWGPLOBSA-N 0 0 476.370 5.422 50 30 JKEARN O=[N+]([O-])c1cc2c(cc1/C=N/c1cc(-c3nc4ccccc4o3)ccc1Br)OCO2 ZINC000101087093 569782065 /nfs/dbraw/zinc/78/20/65/569782065.db2.gz FQNNRGGGLSRFOI-AUEPDCJTSA-N 0 0 466.247 5.645 50 30 JKEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(Br)c2)sc1C ZINC000101100241 569782729 /nfs/dbraw/zinc/78/27/29/569782729.db2.gz YKUWMQXFESZLEK-SELCWUDQSA-N 0 0 469.360 5.149 50 30 JKEARN C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N/c1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000101123571 569783725 /nfs/dbraw/zinc/78/37/25/569783725.db2.gz ZLERBNIWJITWCA-BYYHNAKLSA-N 0 0 471.630 6.019 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc(C)cc(C)c4)c3C)C2=N)S1 ZINC000101128108 569783878 /nfs/dbraw/zinc/78/38/78/569783878.db2.gz DICCAYXASLKBFT-ITCQOWKOSA-N 0 0 475.662 6.691 50 30 JKEARN CC(=[NH+][C@@H](C)C12CC3CC(CC(C3)C1)C2)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000101156758 569784929 /nfs/dbraw/zinc/78/49/29/569784929.db2.gz XGMXNAMSEQSVKI-MHOIFGPSSA-N 0 0 488.579 6.208 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4cc(C)ccc4OC)c3C)C2=N)S1 ZINC000101178071 569786216 /nfs/dbraw/zinc/78/62/16/569786216.db2.gz OPKRGFRDWRRVNT-UKHUTJJTSA-N 0 0 491.661 6.391 50 30 JKEARN CCOc1ccccc1/C=N/c1sc2c(c1C(=O)Nc1ccc(C)cc1)CC[C@@H](C(C)(C)C)C2 ZINC000101185209 569786364 /nfs/dbraw/zinc/78/63/64/569786364.db2.gz YZCNOFFRFBSSCI-OPKDQHMBSA-N 0 0 474.670 7.609 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C2=N)S1 ZINC000101201350 569786978 /nfs/dbraw/zinc/78/69/78/569786978.db2.gz NSXIKBFQMQJWRF-ITCQOWKOSA-N 0 0 475.662 6.691 50 30 JKEARN C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/c1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000101226016 569787527 /nfs/dbraw/zinc/78/75/27/569787527.db2.gz SPHWHLRFDQPCSE-IMVLJIQESA-N 0 0 462.022 6.273 50 30 JKEARN C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc(/C=C/c2ccccc2)cc1 ZINC000101226020 569787543 /nfs/dbraw/zinc/78/75/43/569787543.db2.gz CCIAAFBFJWSDFB-CPULAPNISA-N 0 0 481.646 7.017 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC ZINC000101285526 569789127 /nfs/dbraw/zinc/78/91/27/569789127.db2.gz CARJFGVRHXQNFK-VWLOTQADSA-N 0 0 477.605 6.246 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(Br)cc1 ZINC000101285110 569789152 /nfs/dbraw/zinc/78/91/52/569789152.db2.gz NDYDKKMVSBPWBK-HSZRJFAPSA-N 0 0 482.422 6.601 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000101286274 569789161 /nfs/dbraw/zinc/78/91/61/569789161.db2.gz NXNHXXSUYLQTFO-XMMPIXPASA-N 0 0 462.550 6.137 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101286264 569789171 /nfs/dbraw/zinc/78/91/71/569789171.db2.gz VZZCCUKRBDYMSL-DEOSSOPVSA-N 0 0 462.550 6.137 50 30 JKEARN CCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 ZINC000101285133 569789188 /nfs/dbraw/zinc/78/91/88/569789188.db2.gz SUNTZLPRPWWOKI-HSZRJFAPSA-N 0 0 482.422 6.601 50 30 JKEARN CCCCCCCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101286248 569789201 /nfs/dbraw/zinc/78/92/01/569789201.db2.gz ISKOTDAOLBBSBZ-XMMPIXPASA-N 0 0 462.550 6.137 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287231 569789344 /nfs/dbraw/zinc/78/93/44/569789344.db2.gz SJJVKVHUQQCWPE-NPJIAGGLSA-N 0 0 468.553 5.570 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000101287215 569789373 /nfs/dbraw/zinc/78/93/73/569789373.db2.gz APBGUNIWWVINKH-CZNAVJSXSA-N 0 0 499.611 5.257 50 30 JKEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101287783 569789714 /nfs/dbraw/zinc/78/97/14/569789714.db2.gz ACZFGGOTAICRIL-HOGKFDNTSA-N 0 0 491.341 5.035 50 30 JKEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000101294389 569790124 /nfs/dbraw/zinc/79/01/24/569790124.db2.gz VRJGKBBZTNVHSS-IUKMQXEJSA-N 0 0 466.493 5.327 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)c1 ZINC000101313624 569792190 /nfs/dbraw/zinc/79/21/90/569792190.db2.gz DMNHJTGVEJNYRR-JLPDLQRYSA-N 0 0 481.548 5.197 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000101313610 569792239 /nfs/dbraw/zinc/79/22/39/569792239.db2.gz MDMPZMATCVIYMW-LODGOHBISA-N 0 0 495.575 5.239 50 30 JKEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000101313614 569792270 /nfs/dbraw/zinc/79/22/70/569792270.db2.gz MDMPZMATCVIYMW-YFVVEFNMSA-N 0 0 495.575 5.239 50 30 JKEARN CCCCCCCCn1c(=N)c(C(=O)Nc2cccc(C)c2)cc2c1nc1ccccn1c2=O ZINC000101346968 569794035 /nfs/dbraw/zinc/79/40/35/569794035.db2.gz FMWCTRISTPVWML-UHFFFAOYSA-N 0 0 457.578 5.050 50 30 JKEARN COc1cc2c(cc1OC)-c1cc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)c(C#N)c(=N)n1CC2 ZINC000101356978 569794174 /nfs/dbraw/zinc/79/41/74/569794174.db2.gz YAQJXEYNGBGCPS-UHFFFAOYSA-N 0 0 492.362 6.313 50 30 JKEARN Cc1cccnc1N(C1=C(Cl)C(=O)c2ccccc2C1=O)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000101356727 569794199 /nfs/dbraw/zinc/79/41/99/569794199.db2.gz LKWNNMONOYJLNG-UHFFFAOYSA-N 0 0 489.314 5.256 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)c2c3c(sc2/N=C/c2ccc(N(C)C)cc2)CCCCC3)cc1 ZINC000101372780 569794750 /nfs/dbraw/zinc/79/47/50/569794750.db2.gz PDZHVBUSENODBN-RDRPBHBLSA-N 0 0 489.641 6.263 50 30 JKEARN Cc1ccc2[nH]cc(CCN3C(=O)[C@H](CC(=O)Nc4ccccc4)S/C3=N/c3ccccc3)c2c1 ZINC000101379619 569795296 /nfs/dbraw/zinc/79/52/96/569795296.db2.gz JGUPOTZYXQBUCX-SXTXFEDFSA-N 0 0 482.609 5.679 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@@H]1c1ccccc1C ZINC000101389713 569795844 /nfs/dbraw/zinc/79/58/44/569795844.db2.gz ZXERDCHZXCMFRQ-RUZDIDTESA-N 0 0 491.588 5.145 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@H]1c1ccc(C(C)C)cc1 ZINC000101392050 569796072 /nfs/dbraw/zinc/79/60/72/569796072.db2.gz XRUBNCPJHMUHQA-DEOSSOPVSA-N 0 0 465.619 5.030 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC(C)C)N2[C@H]1c1ccc(C(C)C)cc1 ZINC000101392118 569796086 /nfs/dbraw/zinc/79/60/86/569796086.db2.gz ISHCKLWMPUFZBI-DEOSSOPVSA-N 0 0 467.635 5.276 50 30 JKEARN C=CCOC(=O)C1=C(C)N(Cc2cccc(F)c2F)C(=O)C[C@@H]1c1ccccc1C(F)(F)F ZINC000037576657 569796113 /nfs/dbraw/zinc/79/61/13/569796113.db2.gz DNUPLJKRABDUPD-QGZVFWFLSA-N 0 0 465.418 5.503 50 30 JKEARN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=N)S1 ZINC000101405511 569796849 /nfs/dbraw/zinc/79/68/49/569796849.db2.gz LQMGIWVAZLTOEV-HUBONXQRSA-N 0 0 464.551 5.365 50 30 JKEARN CCCCCCCCN1C(=O)/C(=C\c2nc(-c3ccc(C)cc3)nn2-c2ccccc2)SC1=S ZINC000101411321 569797319 /nfs/dbraw/zinc/79/73/19/569797319.db2.gz QAFQKLOWRHWKRQ-FCDQGJHFSA-N 0 0 490.698 6.804 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000101429511 569797553 /nfs/dbraw/zinc/79/75/53/569797553.db2.gz CQNSQDIYIBRUBW-SXGWCWSVSA-N 0 0 465.314 5.445 50 30 JKEARN C=CCN(C(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C1CC1)CC2)C1CCCC1 ZINC000037603064 569797726 /nfs/dbraw/zinc/79/77/26/569797726.db2.gz LUMCSVGUTXNTGR-FQLXRVMXSA-N 0 0 486.656 5.685 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)CC(C)C)CC3)o1 ZINC000037605714 569798752 /nfs/dbraw/zinc/79/87/52/569798752.db2.gz LSJZZZFSBLJXFP-NDEPHWFRSA-N 0 0 490.575 5.434 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2ccccc2)N(C(=O)C(C)(C)C)CC3)o1 ZINC000037608411 569799059 /nfs/dbraw/zinc/79/90/59/569799059.db2.gz KSCWGTIANVVMOI-SANMLTNESA-N 0 0 472.585 5.295 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccccc2)N(C(=O)C(C)(C)C)CC3)o1 ZINC000037608414 569799063 /nfs/dbraw/zinc/79/90/63/569799063.db2.gz KSCWGTIANVVMOI-AREMUKBSSA-N 0 0 472.585 5.295 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)CC(C)C)CC3)o1 ZINC000037607256 569799085 /nfs/dbraw/zinc/79/90/85/569799085.db2.gz VKWBHCDEWBSCCA-NDEPHWFRSA-N 0 0 490.575 5.434 50 30 JKEARN C=CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)C2CCCC2)CC3)o1 ZINC000037607417 569799101 /nfs/dbraw/zinc/79/91/01/569799101.db2.gz FHEGBKJMZQJFGK-GDLZYMKVSA-N 0 0 498.623 5.747 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N/c1nc2ccccc2s1 ZINC000101486158 569799412 /nfs/dbraw/zinc/79/94/12/569799412.db2.gz BRDSIRHSEWAEJV-MVXIZWJUSA-N 0 0 452.605 5.202 50 30 JKEARN CCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC ZINC000101488679 569799506 /nfs/dbraw/zinc/79/95/06/569799506.db2.gz LCMBCJFAKQBFGZ-ZGPJEIQWSA-N 0 0 496.736 7.796 50 30 JKEARN O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)S/C(=N\c2ccccc2)N1C1CCCCC1 ZINC000038194937 569800706 /nfs/dbraw/zinc/80/07/06/569800706.db2.gz OYCOHVKNYUFVEB-FFKKSUQSSA-N 0 0 468.622 7.202 50 30 JKEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000101503815 569801056 /nfs/dbraw/zinc/80/10/56/569801056.db2.gz LPRWLSDBUZYOJF-MOBKVPTQSA-N 0 0 491.341 5.034 50 30 JKEARN CCc1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C(=O)N2C)cc1 ZINC000101510664 569801300 /nfs/dbraw/zinc/80/13/00/569801300.db2.gz HQEFJBCGMVDBJI-FUQOYWQNSA-N 0 0 458.583 6.070 50 30 JKEARN CCOCCN1C(=O)/C(=C\c2cn(Cc3cccc(C)c3)c3ccccc23)S/C1=N/c1ccccc1 ZINC000101633439 569802162 /nfs/dbraw/zinc/80/21/62/569802162.db2.gz MSWGRVBOWAFJQD-SNEUTOQVSA-N 0 0 495.648 6.639 50 30 JKEARN CCN1C(=O)/C(=C/c2cccc(OC)c2OC(C)C)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000101631610 569802184 /nfs/dbraw/zinc/80/21/84/569802184.db2.gz ZLJWXFWLWYBIMA-NPFKVGAGSA-N 0 0 479.646 6.097 50 30 JKEARN CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(Cc3cccnc3)C1=O)OCO2 ZINC000101639579 569802271 /nfs/dbraw/zinc/80/22/71/569802271.db2.gz PIPPHHATDQLSAT-UQYJRKKWSA-N 0 0 459.527 5.013 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000101646208 569802360 /nfs/dbraw/zinc/80/23/60/569802360.db2.gz YVCHDNNHVYFMMO-HQKGYENSSA-N 0 0 484.581 5.279 50 30 JKEARN CCOC(=O)c1ccc(NC(=O)c2c(/N=C/c3cccs3)sc3c2CCCCC3)cc1 ZINC000101726002 569803314 /nfs/dbraw/zinc/80/33/14/569803314.db2.gz PBRYJEMUBNHBGE-MFKUBSTISA-N 0 0 452.601 6.258 50 30 JKEARN CCCCCOc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000101728954 569803492 /nfs/dbraw/zinc/80/34/92/569803492.db2.gz XGEQVHNQDIDJAT-XMMPIXPASA-N 0 0 454.607 6.115 50 30 JKEARN Cc1[n-]n(-c2ccccc2)c(=S)c1C=[NH+]CCC[NH+]=Cc1c(C)[n-]n(-c2ccccc2)c1=S ZINC000101848895 569806256 /nfs/dbraw/zinc/80/62/56/569806256.db2.gz AFSMTLISLHXATG-CTVDDJEBSA-N 0 0 474.659 5.180 50 30 JKEARN N#Cc1ccccc1NC(=O)c1sc(Nc2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)c1N ZINC000101886055 569807332 /nfs/dbraw/zinc/80/73/32/569807332.db2.gz QKSRFKFARBTTIZ-QFIPXVFZSA-N 0 0 487.972 5.248 50 30 JKEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000102044651 569809258 /nfs/dbraw/zinc/80/92/58/569809258.db2.gz AMAYBQXHADCXMM-VWLOTQADSA-N 0 0 461.546 5.711 50 30 JKEARN CCCCCCCCCCCCS(=O)(=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-] ZINC000102059345 569809302 /nfs/dbraw/zinc/80/93/02/569809302.db2.gz PJODDXHTRDIGAG-UHFFFAOYSA-N 0 0 455.564 6.901 50 30 JKEARN O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(/C=N/Cc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000039371161 569809508 /nfs/dbraw/zinc/80/95/08/569809508.db2.gz QFPRWPITGMNGQQ-UAQKCWAXSA-N 0 0 468.556 5.508 50 30 JKEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(COc5cc(C)ccc5C)o4)nc3C#N)CC2)cc1 ZINC000039404136 569809766 /nfs/dbraw/zinc/80/97/66/569809766.db2.gz JYXCZLYKQBYVDR-UHFFFAOYSA-N 0 0 496.567 5.273 50 30 JKEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5cccs5)CC4)o3)o2)c1 ZINC000039404141 569809787 /nfs/dbraw/zinc/80/97/87/569809787.db2.gz FLBPXQWEMXGAPO-UHFFFAOYSA-N 0 0 488.569 5.026 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccccc3O)N(C3CCCCC3)C1=O)S2 ZINC000102152944 569810284 /nfs/dbraw/zinc/81/02/84/569810284.db2.gz KVONKFIXAGJJDO-QDJRPKQISA-N 0 0 467.616 5.708 50 30 JKEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc(O)c3)N(c3ccc(O)cc3)C1=O)S2 ZINC000102158743 569810303 /nfs/dbraw/zinc/81/03/03/569810303.db2.gz PEGBLRUXDVIQCQ-QDJRPKQISA-N 0 0 477.567 5.285 50 30 JKEARN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000102169033 569810425 /nfs/dbraw/zinc/81/04/25/569810425.db2.gz NWJHSKOEAXSLKO-IUKMQXEJSA-N 0 0 474.532 5.186 50 30 JKEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)Cc3ccccc3)N2[C@H]1c1ccccc1C ZINC000102257626 569811538 /nfs/dbraw/zinc/81/15/38/569811538.db2.gz DNAJFHAZIZSSIF-SANMLTNESA-N 0 0 487.625 5.348 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc(Oc2ccccc2)c1 ZINC000102449821 569813218 /nfs/dbraw/zinc/81/32/18/569813218.db2.gz QUTCSFQQCFJICS-RUZDIDTESA-N 0 0 477.564 6.159 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(Cl)cc1Cl ZINC000102449861 569813307 /nfs/dbraw/zinc/81/33/07/569813307.db2.gz AJYQKMLHNZIJQG-LJQANCHMSA-N 0 0 454.357 5.673 50 30 JKEARN Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)/C=C/c1ccc(OC(F)F)cc1OC(F)F ZINC000040142723 569817703 /nfs/dbraw/zinc/81/77/03/569817703.db2.gz MAUNSXQIQCJZDD-FNORWQNLSA-N 0 0 494.363 5.142 50 30 JKEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102733333 569818457 /nfs/dbraw/zinc/81/84/57/569818457.db2.gz GKOBKAUOSFDZRT-CJJGVWJISA-N 0 0 478.633 5.102 50 30 JKEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c1C#N ZINC000040158295 569822049 /nfs/dbraw/zinc/82/20/49/569822049.db2.gz GQGGIUBSZGZACQ-UHFFFAOYSA-N 0 0 495.558 5.270 50 30 JKEARN COc1ccc(C2=C(/C=N\Cc3ccccc3)[C@H](c3ccccc3)c3ccccc3O2)cc1OC ZINC000102784236 569823961 /nfs/dbraw/zinc/82/39/61/569823961.db2.gz AETNDELGKLVSIA-MIQHZRFJSA-N 0 0 461.561 6.910 50 30 JKEARN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1 ZINC000102857222 569824614 /nfs/dbraw/zinc/82/46/14/569824614.db2.gz JSUFXKRREUKEIE-JBCNATCCSA-N 0 0 460.942 5.884 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102856846 569824623 /nfs/dbraw/zinc/82/46/23/569824623.db2.gz WXZDJZQHYBJAPZ-MOBKVPTQSA-N 0 0 474.513 5.460 50 30 JKEARN O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(Cl)c2)C1=C([O-])c1ccccc1 ZINC000102862724 569825200 /nfs/dbraw/zinc/82/52/00/569825200.db2.gz HYJRTTKGYWMTRM-NHFXJNLRSA-N 0 0 464.905 5.715 50 30 JKEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102863534 569825399 /nfs/dbraw/zinc/82/53/99/569825399.db2.gz GUSNSQBUGXWMDE-NHFXJNLRSA-N 0 0 468.962 5.438 50 30 JKEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102863532 569825443 /nfs/dbraw/zinc/82/54/43/569825443.db2.gz GUSNSQBUGXWMDE-YDJIHCHBSA-N 0 0 468.962 5.438 50 30 JKEARN CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102874870 569826308 /nfs/dbraw/zinc/82/63/08/569826308.db2.gz PNWFUJBNBQJTIS-NGAXIMOQSA-N 0 0 498.579 5.206 50 30 JKEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)c1 ZINC000102927693 569826864 /nfs/dbraw/zinc/82/68/64/569826864.db2.gz CDQWSMFJDQMGHD-YFVVEFNMSA-N 0 0 497.591 5.463 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102929077 569827697 /nfs/dbraw/zinc/82/76/97/569827697.db2.gz HAWXUUKTFPRYGW-GHNGSUTGSA-N 0 0 454.737 5.105 50 30 JKEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000102928202 569827077 /nfs/dbraw/zinc/82/70/77/569827077.db2.gz FEZNWETVHAQXRK-VCJOYTQFSA-N 0 0 466.748 5.248 50 30 JKEARN CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1 ZINC000102928426 569827130 /nfs/dbraw/zinc/82/71/30/569827130.db2.gz FQFMTZPQVIUQTR-KXCNXCNDSA-N 0 0 493.600 5.037 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2Cl)cc1C ZINC000102930851 569828293 /nfs/dbraw/zinc/82/82/93/569828293.db2.gz VQSICZYHAFPQRX-MOBKVPTQSA-N 0 0 483.351 5.327 50 30 JKEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102932144 569828864 /nfs/dbraw/zinc/82/88/64/569828864.db2.gz YCURDDZOYMNJEO-ZHHPLPSFSA-N 0 0 486.549 5.248 50 30 JKEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 ZINC000102933079 569829069 /nfs/dbraw/zinc/82/90/69/569829069.db2.gz MQWGOHHSOUUFPB-HOGKFDNTSA-N 0 0 474.513 5.379 50 30 JKEARN O=C1/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C(=N\c2ccccc2)N1C1CCCC1 ZINC000040486335 569829978 /nfs/dbraw/zinc/82/99/78/569829978.db2.gz DQKWFNFKKHWAJL-BIEDDHLVSA-N 0 0 489.040 7.466 50 30 JKEARN FC(F)(F)c1cccc(N2CCC(N=CNC3=NN(c4cccc(C(F)(F)F)c4)CC3)=N2)c1 ZINC000102974958 569830342 /nfs/dbraw/zinc/83/03/42/569830342.db2.gz AHAQKEAOLMEBFB-UHFFFAOYSA-N 0 0 468.405 5.090 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(C)C ZINC000102990931 569830671 /nfs/dbraw/zinc/83/06/71/569830671.db2.gz PSURXGVPCKVFIN-UHFFFAOYSA-N 0 0 486.653 5.466 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)nc(C)c2C)CC1 ZINC000102992386 569830746 /nfs/dbraw/zinc/83/07/46/569830746.db2.gz KPCFWJSRYQUWGI-UHFFFAOYSA-N 0 0 462.560 5.788 50 30 JKEARN CCCCCCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1csc(COc2ccccc2F)n1 ZINC000102993018 569830759 /nfs/dbraw/zinc/83/07/59/569830759.db2.gz CKOQXLXZBYQWKG-WOJBJXKFSA-N 0 0 475.630 5.379 50 30 JKEARN CCCCCCCC(=O)N1CCCN(c2nc(CCC)nc3c2c(C)nn3-c2ccccc2)CC1 ZINC000102992210 569830775 /nfs/dbraw/zinc/83/07/75/569830775.db2.gz FIGAOXBJNHULCC-UHFFFAOYSA-N 0 0 476.669 5.476 50 30 JKEARN CCCCCCCC(=O)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C[C@@H]1CCCO1 ZINC000102991358 569830803 /nfs/dbraw/zinc/83/08/03/569830803.db2.gz NSQOABQJHHTGJQ-VWLOTQADSA-N 0 0 484.706 5.953 50 30 JKEARN CCCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N(CCC)CCC)SC1=S ZINC000102993210 569830808 /nfs/dbraw/zinc/83/08/08/569830808.db2.gz VSPVFDQZGCDLHK-CZIZESTLSA-N 0 0 486.707 5.493 50 30 JKEARN CCCCCCCC(=O)N1CCN(c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)CC1 ZINC000102992317 569830815 /nfs/dbraw/zinc/83/08/15/569830815.db2.gz IDUGGRAIEOKYFP-UHFFFAOYSA-N 0 0 485.694 5.422 50 30 JKEARN CCCCCCCC(=O)N(Cc1ccco1)Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1 ZINC000102991635 569830827 /nfs/dbraw/zinc/83/08/27/569830827.db2.gz XSNSYMXIMFUYTH-UHFFFAOYSA-N 0 0 487.593 6.076 50 30 JKEARN CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(OC)c2)s1 ZINC000102996316 569830923 /nfs/dbraw/zinc/83/09/23/569830923.db2.gz QNGVKSCHHXPKOM-HSZRJFAPSA-N 0 0 494.661 5.630 50 30 JKEARN CCCCCCCC(=O)Nc1cc(-c2ccc(OC)cc2)nn1-c1cc(Cl)ccc1Cl ZINC000102993447 569830925 /nfs/dbraw/zinc/83/09/25/569830925.db2.gz VCJRIANWUYGSAI-UHFFFAOYSA-N 0 0 460.405 7.154 50 30 JKEARN CCCCCCCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CC1 ZINC000102996074 569830943 /nfs/dbraw/zinc/83/09/43/569830943.db2.gz RJDXHXCBFJATMQ-MUUNZHRXSA-N 0 0 481.706 5.117 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(N(CCCC)Cc2ccco2)c(C(=O)NCCC)c1 ZINC000102993526 569830953 /nfs/dbraw/zinc/83/09/53/569830953.db2.gz GMRAHBBVEIMJHU-UHFFFAOYSA-N 0 0 455.643 6.525 50 30 JKEARN CCCCCCCCC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C(C)(C)C)cc1 ZINC000102995976 569830960 /nfs/dbraw/zinc/83/09/60/569830960.db2.gz GPCNMWSYQSMTLW-UHFFFAOYSA-N 0 0 458.712 6.242 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000102995702 569830962 /nfs/dbraw/zinc/83/09/62/569830962.db2.gz ZBHZRFZUBXOWIS-AREMUKBSSA-N 0 0 486.628 5.706 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(-n2nc(OC)nc2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000102993658 569830978 /nfs/dbraw/zinc/83/09/78/569830978.db2.gz GEMZONCJBXFWJQ-UHFFFAOYSA-N 0 0 461.393 6.549 50 30 JKEARN CCCCCCCCC(=O)N(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000102995699 569830981 /nfs/dbraw/zinc/83/09/81/569830981.db2.gz ZBHZRFZUBXOWIS-SANMLTNESA-N 0 0 486.628 5.706 50 30 JKEARN CCCCCCCC(=O)Nc1ccc(N2CCCC[C@@H]2C)c(S(=O)(=O)N[C@@H](C)CC)c1 ZINC000102993547 569830988 /nfs/dbraw/zinc/83/09/88/569830988.db2.gz PXOUBCVBMMJMIP-PMACEKPBSA-N 0 0 451.677 5.441 50 30 JKEARN CCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(C)o1)Cc1ccc2c(c1)OCO2)C(C)C ZINC000102997369 569831084 /nfs/dbraw/zinc/83/10/84/569831084.db2.gz QFMQMPNDQNMALB-UHFFFAOYSA-N 0 0 498.664 6.223 50 30 JKEARN CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000102997937 569831098 /nfs/dbraw/zinc/83/10/98/569831098.db2.gz LYTSQNNIZJKGKZ-IBGZPJMESA-N 0 0 463.047 5.929 50 30 JKEARN CCCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1 ZINC000102998482 569831138 /nfs/dbraw/zinc/83/11/38/569831138.db2.gz RXGIIPHKIGUCDX-UHFFFAOYSA-N 0 0 467.629 5.796 50 30 JKEARN CCCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCOC)c1 ZINC000102996601 569831140 /nfs/dbraw/zinc/83/11/40/569831140.db2.gz ZYLGQBQOXFKBOQ-UHFFFAOYSA-N 0 0 479.665 5.705 50 30 JKEARN CCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(C)C ZINC000102997371 569831164 /nfs/dbraw/zinc/83/11/64/569831164.db2.gz NHTSNAWBZOHHBC-UHFFFAOYSA-N 0 0 454.655 6.495 50 30 JKEARN CCCCCCCCCCCC(=O)N1CCN(c2nc(C)nc(CC)c2Cc2ccccc2)CC1 ZINC000102999899 569831287 /nfs/dbraw/zinc/83/12/87/569831287.db2.gz RFCDVNKJGNPCON-UHFFFAOYSA-N 0 0 478.725 6.508 50 30 JKEARN CCCCCCCCCCCC(=O)Nc1cccc([C@@H]2NC(=O)N(CCC)C(C)=C2C(=O)OC)c1 ZINC000103000170 569831294 /nfs/dbraw/zinc/83/12/94/569831294.db2.gz NVSAQWKJRPOJOF-SANMLTNESA-N 0 0 485.669 6.469 50 30 JKEARN CCCCCCCCCC(=O)Nc1cccc([C@@H]2NC(=O)N(CCCC)C(C)=C2C(=O)OC)c1 ZINC000102998541 569831295 /nfs/dbraw/zinc/83/12/95/569831295.db2.gz XLGVASXRRUHHEQ-VWLOTQADSA-N 0 0 471.642 6.079 50 30 JKEARN CCCCCCCCCCCC(=O)N(CCOC)CC(=O)N(Cc1ccco1)Cc1cccn1C ZINC000102999609 569831299 /nfs/dbraw/zinc/83/12/99/569831299.db2.gz UNPAWIWKODTYQL-UHFFFAOYSA-N 0 0 487.685 5.543 50 30 JKEARN CCCCCCCCCC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2C)C1 ZINC000103054217 569832441 /nfs/dbraw/zinc/83/24/41/569832441.db2.gz PEFJCSLWMVCGQX-ZRJLEYOISA-N 0 0 497.724 5.532 50 30 JKEARN O=C(Nc1cc(-c2onc3c2CCCC3)cc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F ZINC000103092473 569832809 /nfs/dbraw/zinc/83/28/09/569832809.db2.gz BUEXIQOTFPUACB-UHFFFAOYSA-N 0 0 478.286 6.011 50 30 JKEARN CCCCCCCCC(=O)N1CCCN(c2nc(CCC)nc3c2c(C)nn3-c2ccccc2)CC1 ZINC000103119465 569833013 /nfs/dbraw/zinc/83/30/13/569833013.db2.gz BUABTJSVPSYUES-UHFFFAOYSA-N 0 0 490.696 5.866 50 30 JKEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(CC)cc2)cc1C ZINC000103143763 569833365 /nfs/dbraw/zinc/83/33/65/569833365.db2.gz PROBMEATZMILPP-IUKMQXEJSA-N 0 0 465.590 5.195 50 30 JKEARN Cc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc32)c(C)c1 ZINC000103321433 569834572 /nfs/dbraw/zinc/83/45/72/569834572.db2.gz YWWHTVJCWACECD-HFTWOUSFSA-N 0 0 485.392 5.981 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OCC)c(OCC)c2)C1=O ZINC000103490786 569835302 /nfs/dbraw/zinc/83/53/02/569835302.db2.gz OZHIYEODNKECOD-CJLVFECKSA-N 0 0 483.586 5.426 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(N(CC)CC)cc2OC)C1=O ZINC000103667722 569836869 /nfs/dbraw/zinc/83/68/69/569836869.db2.gz QCORVNZCDJVJCA-PXLXIMEGSA-N 0 0 466.603 5.393 50 30 JKEARN O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1(/C=N/Cc3ccccc3)c3ccccc3C2c2ccccc21 ZINC000103682216 569837028 /nfs/dbraw/zinc/83/70/28/569837028.db2.gz QFPRWPITGMNGQQ-GMVWFHGDSA-N 0 0 468.556 5.508 50 30 JKEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N/c1ccc(Br)cc1 ZINC000103691002 569837087 /nfs/dbraw/zinc/83/70/87/569837087.db2.gz IUBGAYCMJOKRSU-ZLNYZARCSA-N 0 0 486.313 5.058 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(OCc3ccccc3F)cc2)C1=O ZINC000103698555 569837143 /nfs/dbraw/zinc/83/71/43/569837143.db2.gz RNZIGKADXHIIMW-LFVJCYFKSA-N 0 0 489.568 6.257 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(CC)cc2)SC(=Cc2cc(C)n(-c3cccc(C)c3)c2C)C1=O ZINC000103698606 569837150 /nfs/dbraw/zinc/83/71/50/569837150.db2.gz IWDOYCBIBLDKHX-KOEQRZSOSA-N 0 0 486.637 6.509 50 30 JKEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccccc2OCc2ccccc2)C1=O ZINC000103698714 569837201 /nfs/dbraw/zinc/83/72/01/569837201.db2.gz BBDUNZRBGCITJK-JJIBRWJFSA-N 0 0 471.578 6.118 50 30 JKEARN O=C1/C(=C/c2ccc(N3Cc4ccccc4C3)cc2)S/C(=N/c2ccccc2)N1C1CCCC1 ZINC000103710596 569837218 /nfs/dbraw/zinc/83/72/18/569837218.db2.gz QNWCEKJFZUJZOK-IFSURCIMSA-N 0 0 465.622 6.753 50 30 JKEARN COc1cc(N2Cc3ccccc3C2)ccc1/C=C1\S/C(=N/c2ccccc2)N(C2CCCC2)C1=O ZINC000103710600 569837252 /nfs/dbraw/zinc/83/72/52/569837252.db2.gz ZKZPDGOELOAXEE-AHUPROIPSA-N 0 0 495.648 6.762 50 30 JKEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3cc(C)ccc3C)C(=O)c3ccccc32)cc1 ZINC000103746529 569837655 /nfs/dbraw/zinc/83/76/55/569837655.db2.gz IESRZFXQPKDBKY-ZZIIXHQDSA-N 0 0 460.555 5.072 50 30 JKEARN COc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2C1=O ZINC000103746757 569837681 /nfs/dbraw/zinc/83/76/81/569837681.db2.gz PPAMCQGQLWAKKJ-BYNJWEBRSA-N 0 0 474.582 5.363 50 30 JKEARN Cc1ccc(SC2=C/C(=N/S(=O)(=O)c3ccc(C(C)C)cc3)c3ccccc3C2=O)cc1 ZINC000103746865 569837682 /nfs/dbraw/zinc/83/76/82/569837682.db2.gz KWPOCISKXIYMMU-PNHLSOANSA-N 0 0 461.608 6.169 50 30 JKEARN Cc1ccc(S(=O)(=O)/N=C2\C=C(Sc3nc4ccccc4s3)C(=O)c3ccccc32)c(C)c1 ZINC000103747662 569837706 /nfs/dbraw/zinc/83/77/06/569837706.db2.gz GHMGWVKNROXSNQ-NHFJDJAPSA-N 0 0 490.631 5.964 50 30 JKEARN Oc1c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cccc1-c1ccccc1 ZINC000103760671 569837820 /nfs/dbraw/zinc/83/78/20/569837820.db2.gz AYCAUVBBUJHBCK-WKULSOCRSA-N 0 0 459.332 7.925 50 30 JKEARN Cc1ccc2nc(-c3ccc(/N=C/c4c5c(cc(C(C)(C)C)c4O)oc4c5CCCC4)cc3)sc2c1 ZINC000103767742 569837975 /nfs/dbraw/zinc/83/79/75/569837975.db2.gz WHEMLWRIARLKEJ-VTNSRFBWSA-N 0 0 494.660 8.650 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000103858714 569838397 /nfs/dbraw/zinc/83/83/97/569838397.db2.gz FNHCSPHDHIVLEO-MOBKVPTQSA-N 0 0 461.901 5.143 50 30 JKEARN CC(C)(C)OC(=O)N[C@H](CN=Nc1nc(-c2ccc(Cl)cc2)cs1)Cc1ccccc1 ZINC000043761408 569838402 /nfs/dbraw/zinc/83/84/02/569838402.db2.gz SRYPCDYIBPQQPA-CPUXBYDOSA-N 0 0 456.999 5.997 50 30 JKEARN C=C(COCc1ccc(OC)cc1)CC(O)(/C=C/C)CC(=C)COCc1ccc(OC)cc1 ZINC000043763330 569838414 /nfs/dbraw/zinc/83/84/14/569838414.db2.gz BKOUBHDRJGQVQP-GIDUJCDVSA-N 0 0 452.591 5.637 50 30 JKEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000103858558 569838546 /nfs/dbraw/zinc/83/85/46/569838546.db2.gz PBJXXBAUGAWQGQ-MOBKVPTQSA-N 0 0 461.901 5.143 50 30 JKEARN CCCCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000044843307 569839335 /nfs/dbraw/zinc/83/93/35/569839335.db2.gz HMQLCFKPWRUOFO-WUKNDPDISA-N 0 0 456.608 5.239 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccccc2Cl)cc1C ZINC000044858956 569839464 /nfs/dbraw/zinc/83/94/64/569839464.db2.gz OZQOXGNMUQEXII-XMMPIXPASA-N 0 0 474.992 6.064 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(Cl)cc2)cc1 ZINC000044859139 569839472 /nfs/dbraw/zinc/83/94/72/569839472.db2.gz NFKIRQUQQRYJSF-XMMPIXPASA-N 0 0 490.991 5.846 50 30 JKEARN Cc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21 ZINC000044858972 569839478 /nfs/dbraw/zinc/83/94/78/569839478.db2.gz IJLCUPYWMLTXMY-QHCPKHFHSA-N 0 0 460.965 5.755 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@@H]3c2ccccc2Cl)cc1C ZINC000044858953 569839486 /nfs/dbraw/zinc/83/94/86/569839486.db2.gz OZQOXGNMUQEXII-DEOSSOPVSA-N 0 0 474.992 6.064 50 30 JKEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000044859044 569839492 /nfs/dbraw/zinc/83/94/92/569839492.db2.gz IERFQRMHUZFUNE-QHCPKHFHSA-N 0 0 462.937 5.210 50 30 JKEARN COc1cccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(C)cc2)c1 ZINC000044858899 569839493 /nfs/dbraw/zinc/83/94/93/569839493.db2.gz ZZHCGGRKISWKAC-XMMPIXPASA-N 0 0 456.546 5.111 50 30 JKEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(=O)Nc4ccccc4C)cnn32)cc1 ZINC000044858887 569839501 /nfs/dbraw/zinc/83/95/01/569839501.db2.gz UUCGGJNCYHLMED-DEOSSOPVSA-N 0 0 456.546 5.111 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2ccc(Cl)cc2)cc1 ZINC000044859225 569839562 /nfs/dbraw/zinc/83/95/62/569839562.db2.gz PGWZZBMVIXJHRW-HSZRJFAPSA-N 0 0 460.965 5.755 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(N)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000044973601 569839792 /nfs/dbraw/zinc/83/97/92/569839792.db2.gz KHYGPQYSTYETGO-NRFANRHFSA-N 0 0 486.597 5.280 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3)nc(N)c1[C@@H]2c1ccc(O)cc1 ZINC000044973598 569839815 /nfs/dbraw/zinc/83/98/15/569839815.db2.gz OIHZHVQLKHEARG-HXUWFJFHSA-N 0 0 458.587 5.257 50 30 JKEARN COC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)SC(=Cc2ccc(CC(F)(F)F)cc2)C1=O ZINC000044974868 569839944 /nfs/dbraw/zinc/83/99/44/569839944.db2.gz SPSPBABRTPDDJP-PXNMLYILSA-N 0 0 488.314 6.252 50 30 JKEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C(C)C)c2)cc1OCC ZINC000045940540 569840431 /nfs/dbraw/zinc/84/04/31/569840431.db2.gz XATZXOSIHSFIHC-UHFFFAOYSA-N 0 0 460.578 5.401 50 30 JKEARN Cc1ccc(C(=O)Oc2cccc([C@@H]3C4=C(NC5=C3C(=O)CC(C)(C)C5)c3ccccc3C4=O)c2)cc1 ZINC000104147469 569842098 /nfs/dbraw/zinc/84/20/98/569842098.db2.gz IUJKTLAIBQQJFF-SANMLTNESA-N 0 0 489.571 6.992 50 30 JKEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccccc2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000046021831 569842418 /nfs/dbraw/zinc/84/24/18/569842418.db2.gz YNEKTWJJJJHGLH-UHFFFAOYSA-N 0 0 482.506 5.194 50 30 JKEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000104187085 569842635 /nfs/dbraw/zinc/84/26/35/569842635.db2.gz XVPUENCFDBYGFL-IUKMQXEJSA-N 0 0 465.590 5.050 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000104230146 569843571 /nfs/dbraw/zinc/84/35/71/569843571.db2.gz YNBIORGPLMXQAQ-CJJGVWJISA-N 0 0 493.644 5.786 50 30 JKEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000104230140 569843574 /nfs/dbraw/zinc/84/35/74/569843574.db2.gz YNBIORGPLMXQAQ-CZNAVJSXSA-N 0 0 493.644 5.786 50 30 JKEARN CCCCSc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000104429124 569845730 /nfs/dbraw/zinc/84/57/30/569845730.db2.gz GGAQTDOVOBYJDA-HYOGKJQXSA-N 0 0 484.669 5.826 50 30 JKEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CC(C)(C)CC(=O)C2[C@H]3c2cccc(O)c2)cc1C ZINC000049001399 569846905 /nfs/dbraw/zinc/84/69/05/569846905.db2.gz CRYNPEBCYLSSLM-XMMPIXPASA-N 0 0 456.546 5.116 50 30 JKEARN C=CCC[C@H](O)CN(CC)Cc1nn(-c2ccc(C)cc2)c2c1CN(Cc1ccc(F)cc1)CC2 ZINC000104925731 569847567 /nfs/dbraw/zinc/84/75/67/569847567.db2.gz JELPNHUNASJIPD-SANMLTNESA-N 0 0 476.640 5.027 50 30 JKEARN CCN(CC)c1ccc(/C=C(/C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3[nH]2)cc1 ZINC000049538700 569848245 /nfs/dbraw/zinc/84/82/45/569848245.db2.gz DFPJVNKJJNPFLQ-JWGURIENSA-N 0 0 485.584 5.858 50 30 JKEARN COc1cc(C(=O)/C(=C/c2cc(C)n(C3CC3)c2C)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000049551948 569848717 /nfs/dbraw/zinc/84/87/17/569848717.db2.gz ILWCWBPKANIGSD-BKUYFWCQSA-N 0 0 471.557 5.765 50 30 JKEARN N#CCn1c(=O)c2c(-c3ccccc3)csc2nc1CN1CCC[C@@H]1c1nc2ccccc2s1 ZINC000049573596 569848772 /nfs/dbraw/zinc/84/87/72/569848772.db2.gz JRBJLABQVGIPAA-HXUWFJFHSA-N 0 0 483.622 5.595 50 30 JKEARN COc1cc(C(=O)/C(=C/c2csc(-c3ccccc3)n2)c2nc3ccccc3[nH]2)cc(OC)c1OC ZINC000049551946 569848799 /nfs/dbraw/zinc/84/87/99/569848799.db2.gz MOMDZWTUYJLJPT-HKWRFOASSA-N 0 0 497.576 6.136 50 30 JKEARN C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@H](C)CC ZINC000105002114 569848978 /nfs/dbraw/zinc/84/89/78/569848978.db2.gz GZDUXHFQIGTJJH-FYYLOGMGSA-N 0 0 479.621 5.052 50 30 JKEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)CCC ZINC000105003833 569849484 /nfs/dbraw/zinc/84/94/84/569849484.db2.gz NRENJNWYLAWFJV-RCZVLFRGSA-N 0 0 470.679 5.025 50 30 JKEARN O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1nc(-c2c[nH]c3ccccc32)cs1 ZINC000049770902 569850164 /nfs/dbraw/zinc/85/01/64/569850164.db2.gz ZNXSZOVSAJCIBI-NRFANRHFSA-N 0 0 460.559 5.488 50 30 JKEARN CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(NC(C)=O)cc1 ZINC000050704705 569850421 /nfs/dbraw/zinc/85/04/21/569850421.db2.gz XJEOYXUYTLSXLJ-UHFFFAOYSA-N 0 0 467.617 7.273 50 30 JKEARN O=C(/C(=C/c1c(F)c(F)c(F)c(F)c1F)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000050715372 569850521 /nfs/dbraw/zinc/85/05/21/569850521.db2.gz XWHZWJZHXCWPTE-LCYFTJDESA-N 0 0 459.330 5.590 50 30 JKEARN CCCC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000051367014 569852359 /nfs/dbraw/zinc/85/23/59/569852359.db2.gz HOBNKNFDAAXNQZ-AHYCLHFZSA-N 0 0 492.414 5.621 50 30 JKEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH+](C/C=C/c3ccccc3)CC2)c1Cc1ccccc1 ZINC000052538832 569852374 /nfs/dbraw/zinc/85/23/74/569852374.db2.gz JVHSGPMJFIPQSP-XNTDXEJSSA-N 0 0 497.646 6.094 50 30 JKEARN CCCCCCCSc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CC(C)(C)OC3 ZINC000053306131 569852461 /nfs/dbraw/zinc/85/24/61/569852461.db2.gz VCLYDQBTEUYFPO-UHFFFAOYSA-N 0 0 457.709 7.352 50 30 JKEARN COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=Nc4ccc(C)cc4)c4ccccc4C3c3ccccc32)cc1 ZINC000105159968 569852755 /nfs/dbraw/zinc/85/27/55/569852755.db2.gz VGBMPRHWWXXRDV-WYHRAMJMSA-N 0 0 498.582 5.957 50 30 JKEARN CCOCCC/N=C1/SC[C@H](CC)N1C(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000105816588 569853492 /nfs/dbraw/zinc/85/34/92/569853492.db2.gz PBHXGFLCXBFITJ-QDVZYSMTSA-N 0 0 453.633 5.714 50 30 JKEARN C[C@@H]1CSC(=C(C(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)/C=C\c2ccc3c(c2)OCO3)S1 ZINC000107393499 569856478 /nfs/dbraw/zinc/85/64/78/569856478.db2.gz VMVHEIYMHIUIOW-AWKYRXMVSA-N 0 0 480.563 5.089 50 30 JKEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O ZINC000108450480 569859487 /nfs/dbraw/zinc/85/94/87/569859487.db2.gz UPATUKMYHIAPRS-KSEXSDGBSA-N 0 0 465.018 6.405 50 30 JKEARN C=CCn1c(S[C@@H](C)C(=O)N2C[C@H](C)C[C@H](C)C2)nnc1-c1ccc(Cl)cc1Cl ZINC000108844497 569859682 /nfs/dbraw/zinc/85/96/82/569859682.db2.gz VQDDEKIHRHKARR-ZNMIVQPWSA-N 0 0 453.439 5.423 50 30 JKEARN CC1(C)C=C(CN2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)C(C)(C)N1O ZINC000114897819 569862782 /nfs/dbraw/zinc/86/27/82/569862782.db2.gz PWZQFTQMMAIRRM-JFMUQQRKSA-N 0 0 464.556 5.505 50 30 in-vitro JKEARN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118915804 569863109 /nfs/dbraw/zinc/86/31/09/569863109.db2.gz SWKQXKCKMLECFJ-VSDXIXFWSA-N 0 0 456.755 8.391 50 30 JKEARN CC(C)CCN(CCC(C)C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000135717396 569864503 /nfs/dbraw/zinc/86/45/03/569864503.db2.gz RVNVDMQRJDCPEP-UHFFFAOYSA-N 0 0 485.353 6.349 50 30 JKEARN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1 ZINC000140393484 569867384 /nfs/dbraw/zinc/86/73/84/569867384.db2.gz RMIVRCBSQPCSCQ-DVAOULSZSA-N 0 0 484.721 6.501 50 30 endogenous,in-man JKEARN O=C1/C(=C/c2cc3c4c(c2)CCCN4CCC3)CC/C1=C\c1cc2c3c(c1)CCCN3CCC2 ZINC000149800014 569867930 /nfs/dbraw/zinc/86/79/30/569867930.db2.gz YGYBVZZKSZKDLD-MKYUKRCKSA-N 0 0 450.626 5.914 50 30 JKEARN CCCC(=NOC[C@H](C)Oc1ccc(Cl)cc1)C1C(=O)CC([C@H]2CCCSC2)CC1=O ZINC000165032255 569867974 /nfs/dbraw/zinc/86/79/74/569867974.db2.gz KRQUFUKTQHISJB-FYIMSVGUSA-N 0 0 466.043 6.214 50 30 JKEARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000169617378 569868289 /nfs/dbraw/zinc/86/82/89/569868289.db2.gz MLPGAKGZEUFMJF-FELJWZHWSA-N 0 0 468.510 5.323 50 30 JKEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC ZINC000169620302 569868406 /nfs/dbraw/zinc/86/84/06/569868406.db2.gz YJWNXWKHEXDROU-GTNKKZTPSA-N 0 0 461.521 5.114 50 30 JKEARN CCCCCCCOc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@@H](C(=O)OCC)c3cccc(OC)c3)C2)cc1 ZINC000169793721 569872594 /nfs/dbraw/zinc/87/25/94/569872594.db2.gz UUVVLUZZEZAPOC-OARDWFSCSA-N 0 0 493.644 6.066 50 30 JKEARN N#Cc1c(SCC(=O)Nc2cccc3ncccc32)nc(-c2cccs2)cc1C(F)(F)F ZINC000215674735 569877305 /nfs/dbraw/zinc/87/73/05/569877305.db2.gz DICVMBVJPKLEQJ-UHFFFAOYSA-N 0 0 470.501 5.980 50 30 JKEARN COc1ccccc1N1C(=O)C[C@H](Sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c2C#N)C1=O ZINC000215681005 569877361 /nfs/dbraw/zinc/87/73/61/569877361.db2.gz VTXAHCWHJFSWKN-QHCPKHFHSA-N 0 0 489.984 5.584 50 30 JKEARN N#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)nc1S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000215681128 569877376 /nfs/dbraw/zinc/87/73/76/569877376.db2.gz BWMILYUROHLQDQ-JOCHJYFZSA-N 0 0 494.403 6.229 50 30 JKEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3ccccc3/N=C/c3cccnc3Cl)sc2C1 ZINC000215719108 569877518 /nfs/dbraw/zinc/87/75/18/569877518.db2.gz UGFQVWSULFUFRG-VMJBBSNPSA-N 0 0 481.046 6.274 50 30 JKEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3ccccc3/N=C/c3cccnc3Cl)sc2C1 ZINC000215719059 569877521 /nfs/dbraw/zinc/87/75/21/569877521.db2.gz UGFQVWSULFUFRG-JBCPZZPVSA-N 0 0 481.046 6.274 50 30 JKEARN O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000215721839 569877523 /nfs/dbraw/zinc/87/75/23/569877523.db2.gz HSVVLVFEAVABSB-KKMKTNMSSA-N 0 0 499.448 6.993 50 30 JKEARN Cc1nnc(NC(=O)[C@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)s1 ZINC000215717474 569877528 /nfs/dbraw/zinc/87/75/28/569877528.db2.gz VYLAMUOPWZJLQZ-RAQUAXEKSA-N 0 0 480.018 6.118 50 30 JKEARN O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1nc(-c2ccccc2Cl)cs1 ZINC000215720639 569877529 /nfs/dbraw/zinc/87/75/29/569877529.db2.gz RSFKTVVUSQBLDN-KKMKTNMSSA-N 0 0 499.448 6.993 50 30 JKEARN O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1c(F)c(F)cc(F)c1F ZINC000215719496 569877536 /nfs/dbraw/zinc/87/75/36/569877536.db2.gz HDTPFZNALAKSIM-OXUBWTJQSA-N 0 0 453.848 5.773 50 30 JKEARN N#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cn2)nc(-c2cccs2)cc1C(F)(F)F ZINC000215713370 569877542 /nfs/dbraw/zinc/87/75/42/569877542.db2.gz XTUYBTUUPQRLMZ-UHFFFAOYSA-N 0 0 488.438 5.845 50 30 JKEARN Cc1ccc(C)c(NC(=O)[C@H](Sc2ccccc2/N=C/c2cccnc2Cl)c2ccccc2)c1 ZINC000215723562 569877564 /nfs/dbraw/zinc/87/75/64/569877564.db2.gz ZOTQKMRIJTVPOH-TYBAKLTESA-N 0 0 486.040 7.575 50 30 JKEARN N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000215734363 569877571 /nfs/dbraw/zinc/87/75/71/569877571.db2.gz DNIRUPYRDCXXRC-UHFFFAOYSA-N 0 0 463.868 5.903 50 30 JKEARN CC(=O)c1cc2c(cc1NC(=O)CSc1cccc(N=Cc3cccnc3Cl)c1)OCO2 ZINC000215723189 569877574 /nfs/dbraw/zinc/87/75/74/569877574.db2.gz WHOXPTHPTAGRTG-KBKYJPHKSA-N 0 0 467.934 5.148 50 30 JKEARN C[C@@H](Sc1ccc(/N=C/c2cccnc2Cl)cc1)C(=O)Nc1c(F)c(F)cc(F)c1F ZINC000215724321 569877578 /nfs/dbraw/zinc/87/75/78/569877578.db2.gz NJVANVWZDDLCPU-PCMXRQBPSA-N 0 0 467.875 6.161 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1ccccc1/N=C/c1cccnc1Cl)CCCC2 ZINC000215723118 569877587 /nfs/dbraw/zinc/87/75/87/569877587.db2.gz PIXGJNOEMWYOLB-UVHMKAGCSA-N 0 0 467.019 6.028 50 30 JKEARN O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1cc(Cl)ccc1Cl ZINC000215724901 569877590 /nfs/dbraw/zinc/87/75/90/569877590.db2.gz BEZXCCPVJZQLOE-OPEKNORGSA-N 0 0 450.778 6.523 50 30 JKEARN N#Cc1c2c(sc1NC(=O)CSc1cccc(/N=C/c3cccnc3Cl)c1)CCCC2 ZINC000215723756 569877595 /nfs/dbraw/zinc/87/75/95/569877595.db2.gz GVKIALBYQDXLPA-UVHMKAGCSA-N 0 0 467.019 6.028 50 30 JKEARN CC[C@H](Sc1ccccc1/N=C/c1cccnc1Cl)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000215723371 569877608 /nfs/dbraw/zinc/87/76/08/569877608.db2.gz RLOQGYDXGATNTA-SODVTCOWSA-N 0 0 458.414 6.957 50 30 JKEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)n1 ZINC000215763013 569877757 /nfs/dbraw/zinc/87/77/57/569877757.db2.gz STOUZHZJDUTYJQ-UHFFFAOYSA-N 0 0 474.630 5.456 50 30 JKEARN COc1ccc(CN2c3ccccc3NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2ccccc2)cc1 ZINC000215864196 569877777 /nfs/dbraw/zinc/87/77/77/569877777.db2.gz IVLKWMOZVCUMGY-FWUCURJTSA-N 0 0 476.576 6.862 50 30 JKEARN COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)cc2)cc1 ZINC000217640788 569880773 /nfs/dbraw/zinc/88/07/73/569880773.db2.gz CNEGOSBTGYNBCM-QHCPKHFHSA-N 0 0 470.521 5.627 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC(C)C)cc3)CC(=O)O4)C2=O)cc1 ZINC000217703937 569881152 /nfs/dbraw/zinc/88/11/52/569881152.db2.gz QPVNQDUSIXVNMV-UTKDAVAPSA-N 0 0 456.494 5.540 50 30 biogenic JKEARN C=C(C)COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)ccc1OC ZINC000217760340 569881406 /nfs/dbraw/zinc/88/14/06/569881406.db2.gz FHJHVINGMFMMKY-XGFHMTJNSA-N 0 0 498.531 5.716 50 30 biogenic JKEARN C=C(C)COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)ccc1OC ZINC000217760430 569881418 /nfs/dbraw/zinc/88/14/18/569881418.db2.gz FHJHVINGMFMMKY-YICJJFKUSA-N 0 0 498.531 5.716 50 30 biogenic JKEARN C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)cc2)C4=O)cc1OC ZINC000217776076 569881518 /nfs/dbraw/zinc/88/15/18/569881518.db2.gz ARHPMVWHWIJASG-YICJJFKUSA-N 0 0 498.531 5.716 50 30 biogenic JKEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)cc1 ZINC000217876089 569881977 /nfs/dbraw/zinc/88/19/77/569881977.db2.gz PGEPEKGLZOVPIA-AGYZGBHGSA-N 0 0 452.462 5.180 50 30 biogenic JKEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@H](c1ccccc1OCc1ccccn1)CC(=O)O3 ZINC000217997450 569882329 /nfs/dbraw/zinc/88/23/29/569882329.db2.gz NQYZOKBITFGBKT-VNEPXBKZSA-N 0 0 476.488 5.113 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc(F)c(F)c(F)c3)CC(=O)O4)C2=O)c1OC ZINC000218006848 569882350 /nfs/dbraw/zinc/88/23/50/569882350.db2.gz KQISWUIHTMPTKH-RKQRPNFGSA-N 0 0 482.410 5.178 50 30 biogenic JKEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(F)c(F)c3)CC(=O)O4)C2=O)c1OC ZINC000218029524 569882435 /nfs/dbraw/zinc/88/24/35/569882435.db2.gz LJPKLUGFLZHLNE-SJJOQSKNSA-N 0 0 464.420 5.039 50 30 biogenic JKEARN CC(=[NH+][N-]c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000222220930 569883913 /nfs/dbraw/zinc/88/39/13/569883913.db2.gz MHZMNJZWAJXWCN-QQFRZGQGSA-N 0 0 469.501 6.166 50 30 JKEARN CCCCCCCCCCCCCCCCCCCCCCOCCOCCOCCO ZINC000225994394 570031376 /nfs/dbraw/zinc/03/13/76/570031376.db2.gz YRZKBYUVHVPTOG-UHFFFAOYSA-N 0 0 458.768 7.850 50 30 JKEARN C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc21 ZINC000226074691 570036006 /nfs/dbraw/zinc/03/60/06/570036006.db2.gz ROLHJJFLLIADON-FQEVSTJZSA-N 0 0 480.652 6.680 50 30 JKEARN C[C@@H]1CC(C)(C)N(C)c2ccc([C@@H]3C4C(=O)CC(C)(C)CC4=Nc4nc5ccccc5n43)cc21 ZINC000226074003 570036054 /nfs/dbraw/zinc/03/60/54/570036054.db2.gz DQQOJCJTMMZWBX-WGDIFIGCSA-N 0 0 454.618 6.416 50 30 JKEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2[C@@H]2CC=CCC2)cc1 ZINC000226620076 570038113 /nfs/dbraw/zinc/03/81/13/570038113.db2.gz TXWGDFYGFUAFHO-YKGWIAGDSA-N 0 0 499.655 5.612 50 30 JKEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCCC1)[C@H]2[C@@H]1CC=CCC1 ZINC000226619970 570038149 /nfs/dbraw/zinc/03/81/49/570038149.db2.gz FYQIGRMDPRLFOI-NGOKVRLYSA-N 0 0 461.650 5.736 50 30 JKEARN O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 ZINC000226756615 570038219 /nfs/dbraw/zinc/03/82/19/570038219.db2.gz WRFJVHHJKLZOAY-QLTSDVKISA-N 0 0 482.481 5.092 50 30 JKEARN CCCCCOc1ccc(/N=C2/c3ccccc3N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1 ZINC000226757543 570038322 /nfs/dbraw/zinc/03/83/22/570038322.db2.gz IKADZGIWVXKFAK-FPODKLOTSA-N 0 0 495.667 6.635 50 30 JKEARN CCCCCCCCCCC[C@H](C[C@@H]1OC[C@@H]1CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O ZINC000229711638 570041151 /nfs/dbraw/zinc/04/11/51/570041151.db2.gz JILNSEQYEHCRJU-HFLBTKGNSA-N 0 0 481.762 7.355 50 30 JKEARN CCCCCCCCCO[C@H]1[C@@H]2OC3(CCCCC3)O[C@H]2O[C@H]1[C@@H]1COC2(CCCCC2)O1 ZINC000229844940 570041447 /nfs/dbraw/zinc/04/14/47/570041447.db2.gz AWHHNRKKGBUCLW-ARXROMJUSA-N 0 0 466.659 5.999 50 30 biogenic JKEARN N#CC1(C#N)[C@@H]2C=Cc3cc(Cl)ccc3N2[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000229912382 570042166 /nfs/dbraw/zinc/04/21/66/570042166.db2.gz OLKUMVBPVIOVHQ-GVAUOCQISA-N 0 0 480.911 5.532 50 30 JKEARN C=CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccco2)cc1 ZINC000229963212 570042845 /nfs/dbraw/zinc/04/28/45/570042845.db2.gz BOXWBDCIFYSOOC-REWPJTCUSA-N 0 0 451.320 5.849 50 30 JKEARN C[C@H]1CC(C)(C)N(C)c2ccc([C@H]3C4C(=O)CC(C)(C)CC4=Nc4nc5ccccc5n43)cc21 ZINC000230144266 570045807 /nfs/dbraw/zinc/04/58/07/570045807.db2.gz DQQOJCJTMMZWBX-QLXKLKPCSA-N 0 0 454.618 6.416 50 30 JKEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@H]3C1=O)CCCC2 ZINC000238900210 570047397 /nfs/dbraw/zinc/04/73/97/570047397.db2.gz HZEMEAFFKBPSFH-DNVJHFABSA-N 0 0 489.984 5.203 50 30 JKEARN Cc1ccccc1[C@H](C)c1noc(C2CCN(c3oc(-c4cccc5ccccc54)nc3C#N)CC2)n1 ZINC000238950809 570048354 /nfs/dbraw/zinc/04/83/54/570048354.db2.gz ZRDCWWIGIGHNQA-FQEVSTJZSA-N 0 0 489.579 6.594 50 30 JKEARN CCCCCCCCCCOC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 ZINC000238997482 570048486 /nfs/dbraw/zinc/04/84/86/570048486.db2.gz AIXOHVGPXAYSGE-HNPKZYAISA-N 0 0 489.656 7.057 50 30 JKEARN COc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000238997431 570048491 /nfs/dbraw/zinc/04/84/91/570048491.db2.gz AGEQPPKXSYZQIR-UHFFFAOYSA-N 0 0 458.168 5.194 50 30 JKEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1OCc1ccccc1 ZINC000239173812 570049195 /nfs/dbraw/zinc/04/91/95/570049195.db2.gz OSLMKKATDMAVCO-UHFFFAOYSA-N 0 0 485.396 6.010 50 30 JKEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000239235816 570049743 /nfs/dbraw/zinc/04/97/43/570049743.db2.gz WUBQVEQMKAFFSK-UHFFFAOYSA-N 0 0 472.614 6.001 50 30 JKEARN C[C@@H]1CCC[C@H](C)N1C(=O)C[C@@](C#N)(CC(=O)N1[C@@H](C)CCC[C@@H]1C)c1nc2ccccc2s1 ZINC000239415397 570051831 /nfs/dbraw/zinc/05/18/31/570051831.db2.gz UJCLWBBFSZLZRJ-LBYYDUDXSA-N 0 0 480.678 5.417 50 30 JKEARN C[C@@H]1CCC[C@@H](C)N1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1[C@H](C)CCC[C@H]1C ZINC000239439358 570052619 /nfs/dbraw/zinc/05/26/19/570052619.db2.gz ZUOJLKWOJPKGHI-AAVRWANBSA-N 0 0 480.440 5.107 50 30 JKEARN COC(=O)[C@]1(C)C=C2C3=CC(=O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C)CC1 ZINC000244646955 570054193 /nfs/dbraw/zinc/05/41/93/570054193.db2.gz GSIDIGLXCWJQPN-CXVNEZCFSA-N 0 0 480.689 6.629 50 30 JKEARN CC1=CC[C@H](C/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2C[C@H]2CC=C(C)C2(C)C)C1(C)C ZINC000245235448 570056945 /nfs/dbraw/zinc/05/69/45/570056945.db2.gz KPUWTCIJZQUNEE-OYWBCCCYSA-N 0 0 464.610 6.539 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Br)c1)C2=O ZINC000245238466 570057519 /nfs/dbraw/zinc/05/75/19/570057519.db2.gz PNKGRZGCYRYABN-ZFHLFDPRSA-N 0 0 455.436 6.335 50 30 biogenic JKEARN Cc1sc2ncn(N=Cc3cn(-c4ccccc4)nc3-c3cc4ccccc4o3)c(=O)c2c1C ZINC000245267765 570061201 /nfs/dbraw/zinc/06/12/01/570061201.db2.gz MDTUIJXVCQBQTK-UHFFFAOYSA-N 0 0 465.538 5.556 50 30 JKEARN C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@H]1CCCO1 ZINC000245280375 570061897 /nfs/dbraw/zinc/06/18/97/570061897.db2.gz OQDMEFALMFBRIB-RPLLCQBOSA-N 0 0 491.632 5.290 50 30 JKEARN COc1ccc(C2=C(C=Nc3ccccc3)[C@H](c3ccccc3C)c3ccccc3O2)cc1OC ZINC000245284512 570062451 /nfs/dbraw/zinc/06/24/51/570062451.db2.gz SLMZMQHFSQQHBK-SSEXGKCCSA-N 0 0 461.561 7.350 50 30 JKEARN C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](CN(O)C[C@H]4C(=O)O[C@H]5C[C@@]6(C)CCCC(=C)[C@H]6C[C@@H]45)[C@H]3C[C@@H]12 ZINC000247874451 570070484 /nfs/dbraw/zinc/07/04/84/570070484.db2.gz NHSAUJHOEYLNKH-FGOTVBLKSA-N 0 0 497.676 5.306 50 30 biogenic JKEARN CC(C)(C)[C@H]1C/C(=C\c2cccc(Br)c2)C(=O)/C(=C\c2cccc(Br)c2)C1 ZINC000250675199 570079176 /nfs/dbraw/zinc/07/91/76/570079176.db2.gz ATLUOQDMBOFITO-MZZMTWHPSA-N 0 0 488.263 7.704 50 30 JKEARN CC(C)(C)[C@H]1C/C(=C\c2ccccc2Br)C(=O)/C(=C\c2ccccc2Br)C1 ZINC000250692586 570079202 /nfs/dbraw/zinc/07/92/02/570079202.db2.gz KLTHNBZZBYYMRE-ICUWXCOMSA-N 0 0 488.263 7.704 50 30 JKEARN CC[C@@H]1C/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)C1 ZINC000251776742 570079539 /nfs/dbraw/zinc/07/95/39/570079539.db2.gz WLSTWAIDCHWRGN-VAHRYFPMSA-N 0 0 472.629 5.216 50 30 JKEARN Oc1c(Br)cc(Cc2ccccc2)cc1C=Nc1ccc2c(c1)oc1ccccc12 ZINC000252427687 570080205 /nfs/dbraw/zinc/08/02/05/570080205.db2.gz BMUJYQGZMQGEBH-UHFFFAOYSA-N 0 0 456.339 7.396 50 30 JKEARN Clc1ccc(CON=C2CCCc3c2cc(-c2ccc(Cl)cc2)n3-c2ccccc2)cc1 ZINC000252428148 570080321 /nfs/dbraw/zinc/08/03/21/570080321.db2.gz RCKRJCZXYOBAFK-UHFFFAOYSA-N 0 0 461.392 7.708 50 30 JKEARN CC(=NOC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)c1ccccc1 ZINC000252459911 570081221 /nfs/dbraw/zinc/08/12/21/570081221.db2.gz AEEYKXXINBLMIW-UHFFFAOYSA-N 0 0 458.827 5.650 50 30 JKEARN N#Cc1nc(-c2cccc3ccccc32)oc1NC[C@@H](c1cccc(C(F)(F)F)c1)N1CCCC1 ZINC000252482564 570081682 /nfs/dbraw/zinc/08/16/82/570081682.db2.gz DJDFPRAPWXCXFS-DEOSSOPVSA-N 0 0 476.502 6.634 50 30 JKEARN C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252517732 570082997 /nfs/dbraw/zinc/08/29/97/570082997.db2.gz QABLZIUPUILGKC-HGZJAUOXSA-N 0 0 494.676 5.137 50 30 JKEARN CN(C)N1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc43)cc2)SC1=Nc1ccccc1 ZINC000252588891 570083755 /nfs/dbraw/zinc/08/37/55/570083755.db2.gz AFOMEORYSANRDJ-ZHKVIDFESA-N 0 0 479.605 6.499 50 30 JKEARN Fc1ccc(CN=Nc2nc(OCC(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)cc1 ZINC000252588706 570083761 /nfs/dbraw/zinc/08/37/61/570083761.db2.gz ADXVGWYYRNNSGI-UHFFFAOYSA-N 0 0 482.441 5.868 50 30 JKEARN Clc1cc2c(cc1CN=Nc1nc(Nc3ccccc3)nc(Nc3ccccc3)n1)OCO2 ZINC000252588550 570083763 /nfs/dbraw/zinc/08/37/63/570083763.db2.gz ACOJJOZHXJUINP-UHFFFAOYSA-N 0 0 459.897 5.187 50 30 JKEARN COc1cc(C=Nc2ccc(-c3ccc(O)cc3)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252589337 570083780 /nfs/dbraw/zinc/08/37/80/570083780.db2.gz AJAQQTGMMXMNLA-UHFFFAOYSA-N 0 0 485.452 6.427 50 30 JKEARN Cc1ccc2oc(-c3cccc(N=Cc4ccc(OC(=O)c5ccc(Cl)cc5)cc4)c3)nc2c1 ZINC000252589630 570083889 /nfs/dbraw/zinc/08/38/89/570083889.db2.gz ALBIZGPJYAIZPI-UHFFFAOYSA-N 0 0 466.924 7.426 50 30 JKEARN Cc1nn(-c2ccccc2)c(Sc2ccc(C)cc2)c1C=Nc1ccc(Br)cc1 ZINC000252591894 570084113 /nfs/dbraw/zinc/08/41/13/570084113.db2.gz BDAJAAPHIDWLPL-UHFFFAOYSA-N 0 0 462.416 7.153 50 30 JKEARN COc1ccc(-c2nc3cc(N=Cc4ccc(-c5ccc(Br)cc5)o4)ccc3o2)cc1 ZINC000252592693 570084118 /nfs/dbraw/zinc/08/41/18/570084118.db2.gz BFLSIYUEQMDYEP-UHFFFAOYSA-N 0 0 473.326 7.277 50 30 JKEARN CCCCCCCCCCOc1ccc(NC(=O)ON=C2CCCc3cc(C)ccc32)cc1 ZINC000252593030 570084186 /nfs/dbraw/zinc/08/41/86/570084186.db2.gz BIDFHNCWCHUFFR-UHFFFAOYSA-N 0 0 450.623 7.804 50 30 JKEARN Cc1ccccc1N=Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000252592308 570084187 /nfs/dbraw/zinc/08/41/87/570084187.db2.gz BEOTYMMXOQDLNR-UHFFFAOYSA-N 0 0 491.432 8.633 50 30 JKEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN23)cc1OC ZINC000252594011 570084261 /nfs/dbraw/zinc/08/42/61/570084261.db2.gz BOMUYDSLIPNAML-PBWSGDRGSA-N 0 0 461.521 5.114 50 30 JKEARN C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ccc(/C=C\c2ccccc2)cc1 ZINC000252595566 570084362 /nfs/dbraw/zinc/08/43/62/570084362.db2.gz CCIAAFBFJWSDFB-MFSZQYNSSA-N 0 0 481.646 7.017 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C(=O)N2C)cc1 ZINC000252594854 570084379 /nfs/dbraw/zinc/08/43/79/570084379.db2.gz BVQWQTZXGLDDRN-VYYDMKJGSA-N 0 0 463.002 6.715 50 30 JKEARN C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1ccc(/C=C/c2ccccc2)cc1 ZINC000252595565 570084396 /nfs/dbraw/zinc/08/43/96/570084396.db2.gz CCIAAFBFJWSDFB-IAAKTZJBSA-N 0 0 481.646 7.017 50 30 JKEARN CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)SC1=Nc1cc(Cl)ccc1OC ZINC000252596284 570084522 /nfs/dbraw/zinc/08/45/22/570084522.db2.gz CHZALJYYBBNSSZ-GOSISDBHSA-N 0 0 466.390 5.291 50 30 JKEARN Oc1ccccc1C=Nc1ccc2[nH]c(C=Cc3cccc(N=Cc4ccccc4O)c3)nc2c1 ZINC000252596354 570084558 /nfs/dbraw/zinc/08/45/58/570084558.db2.gz CIOVEHAHZMDTCI-XBWBZACGSA-N 0 0 458.521 6.646 50 30 JKEARN CCCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)SC1=Nc1ccc(OCC)cc1 ZINC000252597544 570084628 /nfs/dbraw/zinc/08/46/28/570084628.db2.gz CSLLDBMNKRVZBC-CJISWGANSA-N 0 0 497.620 6.550 50 30 JKEARN Cc1cc(-c2ccc(N=Cc3ccc(C(C)C)cc3)c(C)c2)ccc1N=Cc1ccc(C(C)C)cc1 ZINC000252597513 570084655 /nfs/dbraw/zinc/08/46/55/570084655.db2.gz CRTIRFBOGVBJKE-UHFFFAOYSA-N 0 0 472.676 9.718 50 30 JKEARN CCc1cccc2c1NC(=O)/C2=C1/SC(=Nc2c(C)cccc2C)N(c2c(C)cccc2C)C1=O ZINC000252597497 570084666 /nfs/dbraw/zinc/08/46/66/570084666.db2.gz CRMUTYYLAREFBI-BFULJVTPSA-N 0 0 481.621 6.614 50 30 JKEARN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1ccccc1Cl ZINC000252597763 570084670 /nfs/dbraw/zinc/08/46/70/570084670.db2.gz CVEORLMGLKKMBN-UHFFFAOYSA-N 0 0 456.842 5.190 50 30 JKEARN CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Br)cc2)SC1=Nc1ccccc1 ZINC000252597491 570084671 /nfs/dbraw/zinc/08/46/71/570084671.db2.gz CRKQSJHTLFTORT-MUJYFGONSA-N 0 0 479.399 6.262 50 30 JKEARN CC1(C)Cc2c(sc3nc(NN=Cc4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000252598236 570084768 /nfs/dbraw/zinc/08/47/68/570084768.db2.gz CYORDTZFYJFVNX-UHFFFAOYSA-N 0 0 464.978 5.398 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccc(C)cc4C)c3C)C(=O)N2C)cc1 ZINC000252598276 570084771 /nfs/dbraw/zinc/08/47/71/570084771.db2.gz CZKHFHWAXYUJNF-NLIPKUAKSA-N 0 0 473.598 5.731 50 30 JKEARN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OCc1cccc(Cl)c1 ZINC000252598688 570084778 /nfs/dbraw/zinc/08/47/78/570084778.db2.gz DBUCFVXTOBTIJV-UHFFFAOYSA-N 0 0 456.842 5.190 50 30 JKEARN CCCN1C(=O)/C(=C\c2cc(Cl)c(O)c(OCC)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252598768 570084784 /nfs/dbraw/zinc/08/47/84/570084784.db2.gz DDOLZHUCQOUFHO-SKYIDQJDSA-N 0 0 460.983 5.857 50 30 JKEARN C(=Nc1ccc(-c2nc3cc(N=Cc4ccc5c(c4)OCO5)ccc3[nH]2)cc1)c1ccc2c(c1)OCO2 ZINC000252598213 570084799 /nfs/dbraw/zinc/08/47/99/570084799.db2.gz CYFYEEJALCGPMH-UHFFFAOYSA-N 0 0 488.503 6.189 50 30 JKEARN Clc1ccc(COc2ccccc2C=Nc2c(-c3ccco3)nc3ccccn32)c(Cl)c1 ZINC000252598699 570084815 /nfs/dbraw/zinc/08/48/15/570084815.db2.gz DCEFEMYIKWORGF-UHFFFAOYSA-N 0 0 462.336 7.231 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2C)cc1 ZINC000252598709 570084816 /nfs/dbraw/zinc/08/48/16/570084816.db2.gz DCIJEMCXPZNAGX-ZCDVQNCZSA-N 0 0 473.598 5.813 50 30 JKEARN CN(C)c1ccc(CC=CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000252599283 570084921 /nfs/dbraw/zinc/08/49/21/570084921.db2.gz DICURMDWJYVPMT-XRFVUSRXSA-N 0 0 450.550 5.536 50 30 JKEARN CCOc1cc(Br)c(/C=C2/SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC ZINC000252599248 570084925 /nfs/dbraw/zinc/08/49/25/570084925.db2.gz DHJPAMKVOHHEKZ-ZRQPATBQSA-N 0 0 491.407 5.107 50 30 JKEARN CCOc1ccc(/C=C2/SC(=Nc3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)cc1OC ZINC000252600947 570085018 /nfs/dbraw/zinc/08/50/18/570085018.db2.gz DWIBSQHPLJFQNH-CQTDWDHTSA-N 0 0 486.637 7.136 50 30 JKEARN Cc1nn(-c2ccccc2)c(Sc2ccc3ccccc3c2)c1C=Nc1ccc(Br)cc1 ZINC000252600721 570085051 /nfs/dbraw/zinc/08/50/51/570085051.db2.gz DTHWMKDEFXNLBR-UHFFFAOYSA-N 0 0 498.449 7.998 50 30 JKEARN CN(C)N1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccccc23)SC1=Nc1ccccc1 ZINC000252601767 570085170 /nfs/dbraw/zinc/08/51/70/570085170.db2.gz FCUHQHYFYRFSKN-NMSBTPMHSA-N 0 0 482.609 5.801 50 30 JKEARN CC(=O)ON=C(C)[C@]12O[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000252603939 570085322 /nfs/dbraw/zinc/08/53/22/570085322.db2.gz FVBBCEGWZXAGFB-YNYWNVIDSA-N 0 0 491.628 5.861 50 30 JKEARN CCOc1ccc(/C=C2\SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc1OC ZINC000252604120 570085324 /nfs/dbraw/zinc/08/53/24/570085324.db2.gz FWRMIAZRUAQKOZ-NARSBJQYSA-N 0 0 458.583 6.519 50 30 JKEARN O=C1/C(=C/c2cccn2-c2ccc(Cl)cc2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000252604353 570085349 /nfs/dbraw/zinc/08/53/49/570085349.db2.gz FZAFCPGGXZTSPN-WNOHRPASSA-N 0 0 459.958 6.528 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2c(OC)ccc3ccccc32)C(=O)N1c1ccccc1CC ZINC000252604643 570085367 /nfs/dbraw/zinc/08/53/67/570085367.db2.gz GBZHHQGCHALBQR-JHMMSTOMSA-N 0 0 492.644 7.782 50 30 JKEARN COc1ccc(CCN2C(=O)C[C@@H](C(=O)Nc3ccc(C)cc3C)SC2=Nc2ccccc2)cc1 ZINC000252603770 570085376 /nfs/dbraw/zinc/08/53/76/570085376.db2.gz FTQQCWVXQBJWIG-VWLOTQADSA-N 0 0 487.625 5.515 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4cccc(C)c4C)c3C)C(=O)N2C)cc1 ZINC000252604160 570085378 /nfs/dbraw/zinc/08/53/78/570085378.db2.gz FXMRCKWYBPYCSW-NLIPKUAKSA-N 0 0 473.598 5.731 50 30 JKEARN O=C(Oc1cc(Cl)ccc1Cl)c1ccc(C=Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000252604171 570085398 /nfs/dbraw/zinc/08/53/98/570085398.db2.gz FXRSJQLEQMIFSU-UHFFFAOYSA-N 0 0 487.342 7.771 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1c1ccccc1CC ZINC000252604608 570085407 /nfs/dbraw/zinc/08/54/07/570085407.db2.gz GAZDVAGOVITWLM-OFRCSKJWSA-N 0 0 455.627 6.686 50 30 JKEARN CC(CC(C)=Nc1cc(C(C)(C)C)ccc1C(C)(C)C)=Nc1cc(C(C)(C)C)ccc1C(C)(C)C ZINC000252603428 570085410 /nfs/dbraw/zinc/08/54/10/570085410.db2.gz FQXWOGBMXRPYQX-UHFFFAOYSA-N 0 0 474.777 10.152 50 30 JKEARN Cc1ccc2nc(-c3ccc(N=Cc4ccc(-c5ccc(Br)cc5)o4)cc3)oc2c1 ZINC000252606037 570085446 /nfs/dbraw/zinc/08/54/46/570085446.db2.gz GOVPMDFJIRNJQQ-UHFFFAOYSA-N 0 0 457.327 7.576 50 30 JKEARN COc1ccc(C=NNS(=O)(=O)c2ccc(C)cc2)cc1OCc1c(Cl)cccc1Cl ZINC000252605115 570085460 /nfs/dbraw/zinc/08/54/60/570085460.db2.gz GFUHKLYGUQXLMU-UHFFFAOYSA-N 0 0 479.385 5.202 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(=O)N2C)cc1 ZINC000252605319 570085531 /nfs/dbraw/zinc/08/55/31/570085531.db2.gz GIFVZEMKDWOJTN-VRXUDNSFSA-N 0 0 459.571 5.423 50 30 JKEARN C=CCc1cc(/C=C2/SC(=Nc3ccc(CC)cc3)N(C3CCCCC3)C2=O)cc(OCC)c1O ZINC000252608666 570085745 /nfs/dbraw/zinc/08/57/45/570085745.db2.gz HMJCDYPPHRUOLD-NPLDEQAPSA-N 0 0 490.669 7.019 50 30 JKEARN COC(=O)c1ccc(N=C2S/C(=C/c3ccc(Sc4ccccc4)o3)C(=O)N2C)cc1 ZINC000252607877 570085767 /nfs/dbraw/zinc/08/57/67/570085767.db2.gz HFYQSBYYCBNFJD-QEOUCRQLSA-N 0 0 450.541 5.451 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)C(=O)N2C)cc1 ZINC000252609028 570085856 /nfs/dbraw/zinc/08/58/56/570085856.db2.gz HPJMPOIDUHIBAR-CSMSQXLJSA-N 0 0 483.593 5.942 50 30 JKEARN O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=NN=c3nc4[nH]onc-4nc3NC3CCCCC3)o2)c1 ZINC000252609488 570085865 /nfs/dbraw/zinc/08/58/65/570085865.db2.gz HSXGLZXGOVFDLF-UHFFFAOYSA-N 0 0 482.888 5.025 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)SC1=Nc1ccc(Cl)cc1Cl ZINC000252610509 570085966 /nfs/dbraw/zinc/08/59/66/570085966.db2.gz IBURXJKXFPXPIE-NRFANRHFSA-N 0 0 484.408 6.293 50 30 JKEARN Cn1c2ccc(Cl)cc2c2c1CCCC2=NN=C1CCCc2c3cc(Cl)ccc3n(C)c21 ZINC000252610302 570086071 /nfs/dbraw/zinc/08/60/71/570086071.db2.gz HZZBDUMTSHQJCW-UHFFFAOYSA-N 0 0 463.412 6.843 50 30 JKEARN Fc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(Cl)cc4)o3)nc(N3CCCCC3)n2)cc1 ZINC000252611893 570086172 /nfs/dbraw/zinc/08/61/72/570086172.db2.gz INYFXGNHYJCTAN-UHFFFAOYSA-N 0 0 491.958 6.104 50 30 JKEARN CCc1ccccc1N=C1S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1c1ccccc1CC ZINC000252612393 570086280 /nfs/dbraw/zinc/08/62/80/570086280.db2.gz IRVCIOCOWZBKFK-NARSBJQYSA-N 0 0 458.583 6.334 50 30 JKEARN CCCCCCCCOc1ccc(C=Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 ZINC000252613167 570086315 /nfs/dbraw/zinc/08/63/15/570086315.db2.gz IZCAPPFYRHBBIR-UHFFFAOYSA-N 0 0 456.655 8.762 50 30 JKEARN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)ccc3C)N(CC)C2=O)cc1OCC ZINC000252613262 570086319 /nfs/dbraw/zinc/08/63/19/570086319.db2.gz JAGWEMFFAMTABA-VRXUDNSFSA-N 0 0 482.602 5.268 50 30 JKEARN O=C1/C(=C/c2c[nH]c3ccccc23)SC(=Nc2ccccc2)N1CCc1c[nH]c2ccccc12 ZINC000252612752 570086337 /nfs/dbraw/zinc/08/63/37/570086337.db2.gz IVNLVIYMHYDBJT-NHENKNFFSA-N 0 0 462.578 6.496 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3cc(O)ccc3Br)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252613762 570086402 /nfs/dbraw/zinc/08/64/02/570086402.db2.gz JDVOENNSCPAFDC-WJEPFGLZSA-N 0 0 479.399 6.580 50 30 JKEARN CCN1C(=O)/C(=C/C=C2/Sc3ccc(Cl)cc3N2CC)SC1=Nc1ccc2ccccc2c1 ZINC000252614264 570086406 /nfs/dbraw/zinc/08/64/06/570086406.db2.gz JIBFJVAPJAXLLB-BWINSDJUSA-N 0 0 492.069 7.434 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)SC1=Nc1c(C)cccc1C ZINC000252615092 570086515 /nfs/dbraw/zinc/08/65/15/570086515.db2.gz JORWZRLJRCGSHI-SFHVURJKSA-N 0 0 495.954 6.122 50 30 JKEARN COc1cc(/C=C2/SC(=Nc3ccccc3C)N(c3ccccc3C)C2=O)cc(Cl)c1OC ZINC000252614759 570086548 /nfs/dbraw/zinc/08/65/48/570086548.db2.gz JMTNPLXJPNXYQZ-OYCLJWPKSA-N 0 0 479.001 6.783 50 30 JKEARN CCOCCN1C(=O)/C(=C\c2cccn2-c2ccc(Cl)cc2)SC1=Nc1ccccc1 ZINC000252615638 570086554 /nfs/dbraw/zinc/08/65/54/570086554.db2.gz JUBUJJXWZYFQCD-HWIZRRTMSA-N 0 0 451.979 5.771 50 30 JKEARN CCN1c2ccccc2S/C1=C1/SC(=Nc2ccc(/C=C/c3ccccc3)cc2)N(C)C1=O ZINC000252616737 570086606 /nfs/dbraw/zinc/08/66/06/570086606.db2.gz KEJXZMWQVAAAAA-TYUCAVCLSA-N 0 0 469.635 6.851 50 30 JKEARN COc1ccccc1N=Cc1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 ZINC000252616949 570086608 /nfs/dbraw/zinc/08/66/08/570086608.db2.gz KJJRGGWGRSYCLH-UHFFFAOYSA-N 0 0 466.500 6.023 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)ccc1OC ZINC000252617023 570086620 /nfs/dbraw/zinc/08/66/20/570086620.db2.gz KKPTUFAPDWXPJD-CQTDWDHTSA-N 0 0 486.637 7.136 50 30 JKEARN CCOc1ccc(N=C2S[C@@H](C(=O)Nc3ccc(OC(F)(F)Cl)cc3)CC(=O)N2CC)cc1 ZINC000252616669 570086652 /nfs/dbraw/zinc/08/66/52/570086652.db2.gz KDGLADFQMVHVDZ-GOSISDBHSA-N 0 0 497.951 5.233 50 30 JKEARN C=CCN1c2ccccc2/C(=C2\SC(=Nc3c(C)cccc3C)N(c3c(C)cccc3C)C2=O)C1=O ZINC000252617055 570086698 /nfs/dbraw/zinc/08/66/98/570086698.db2.gz KLDMLKPZITUHGU-NXTYMHFCSA-N 0 0 493.632 6.632 50 30 JKEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)SC1=Nc1cccc(C(F)(F)F)c1 ZINC000252617040 570086701 /nfs/dbraw/zinc/08/67/01/570086701.db2.gz KKWFHPHWCBPLHK-HNNXBMFYSA-N 0 0 475.414 5.314 50 30 JKEARN COc1cccc(/C=C2/SC(=Nc3cc(C)ccc3C)N(c3cc(C)ccc3C)C2=O)c1O ZINC000252616740 570086706 /nfs/dbraw/zinc/08/67/06/570086706.db2.gz KEKPEABUCGGNJO-CQOMQMHKSA-N 0 0 458.583 6.443 50 30 JKEARN O=C1/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000252617142 570086729 /nfs/dbraw/zinc/08/67/29/570086729.db2.gz KMYYXQZMDZXQOW-YNRWKYOSSA-N 0 0 495.387 7.651 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3ccc(-c4ccc(F)cc4)o3)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252617434 570086768 /nfs/dbraw/zinc/08/67/68/570086768.db2.gz KSTXEOSFOFNOMR-ZEMOMRGTSA-N 0 0 496.607 8.128 50 30 JKEARN CC(N=Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)c1ccc(Br)cc1 ZINC000252617257 570086797 /nfs/dbraw/zinc/08/67/97/570086797.db2.gz KPLAMNOXPSWBKY-UHFFFAOYSA-N 0 0 474.366 5.957 50 30 JKEARN CCOc1ccc(N=C(Nc2ccc(OCC)cc2)C(Cl)=CNc2ccc(OCC)cc2)cc1 ZINC000252617656 570086816 /nfs/dbraw/zinc/08/68/16/570086816.db2.gz KXVSBHBXFLSLOC-UHFFFAOYSA-N 0 0 480.008 7.217 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2CC)cc1 ZINC000252618178 570086884 /nfs/dbraw/zinc/08/68/84/570086884.db2.gz LEQZPTOJYGLAIV-HNYZTYFESA-N 0 0 462.531 5.408 50 30 JKEARN COc1ccc(OC)c(/C=C2\SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)c1 ZINC000252618598 570086913 /nfs/dbraw/zinc/08/69/13/570086913.db2.gz LIGJWIRNMPKUQD-NEAWXCLQSA-N 0 0 452.482 5.791 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1O ZINC000252620037 570087010 /nfs/dbraw/zinc/08/70/10/570087010.db2.gz LWHKWPLBZPXOSW-MBTIHVDPSA-N 0 0 452.482 5.878 50 30 JKEARN Cc1cc(C)n(-c2nc(N=NC=CCc3ccccc3)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000252619333 570087025 /nfs/dbraw/zinc/08/70/25/570087025.db2.gz LNZYVNLHPCGNQF-LBBZIMBRSA-N 0 0 489.381 5.291 50 30 JKEARN COc1ccc(-c2ccc(/C=C3/SC(=Nc4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000252618812 570087029 /nfs/dbraw/zinc/08/70/29/570087029.db2.gz LJWJCOMCUOPWML-UYJNXHFOSA-N 0 0 497.532 6.672 50 30 JKEARN COc1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4)N(c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000252618810 570087043 /nfs/dbraw/zinc/08/70/43/570087043.db2.gz LJWJCOMCUOPWML-NARSBJQYSA-N 0 0 497.532 6.672 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1O ZINC000252620038 570087048 /nfs/dbraw/zinc/08/70/48/570087048.db2.gz LWHKWPLBZPXOSW-NEAWXCLQSA-N 0 0 452.482 5.878 50 30 JKEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)SC1=Nc1cccc2ccccc21 ZINC000252620062 570087049 /nfs/dbraw/zinc/08/70/49/570087049.db2.gz LWXFTPYFYMCDFR-NRFANRHFSA-N 0 0 484.408 6.293 50 30 JKEARN Clc1ccccc1-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 ZINC000252619153 570087062 /nfs/dbraw/zinc/08/70/62/570087062.db2.gz LNLXKFAKNCBXGZ-UHFFFAOYSA-N 0 0 481.947 6.718 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)SC1=Nc1cccc2ccccc21 ZINC000252620063 570087066 /nfs/dbraw/zinc/08/70/66/570087066.db2.gz LWXFTPYFYMCDFR-OAQYLSRUSA-N 0 0 484.408 6.293 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)N(C)C2=O)cc(Br)c1OC ZINC000252620322 570087183 /nfs/dbraw/zinc/08/71/83/570087183.db2.gz MBWUJYARWKJCMA-DJCXZETLSA-N 0 0 481.799 5.744 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(Br)cc(Cl)c3OC)C(=O)N2CC)cc1 ZINC000252620411 570087184 /nfs/dbraw/zinc/08/71/84/570087184.db2.gz MDOCVRVBWHIDGK-JERZPRFUSA-N 0 0 495.826 6.134 50 30 JKEARN Brc1ccc2nc(N=NCc3ccc4c(c3)OCCO4)nc(-c3ccccc3)c2c1 ZINC000252620977 570087279 /nfs/dbraw/zinc/08/72/79/570087279.db2.gz MQCLPOZMBHBVBL-UHFFFAOYSA-N 0 0 461.319 5.277 50 30 JKEARN CCOC(=O)COc1ccccc1/C=C1/SC(=Nc2ccc(C)cc2)N(c2ccc(C)cc2)C1=O ZINC000252621164 570087290 /nfs/dbraw/zinc/08/72/90/570087290.db2.gz MUGNBTOSBKYTAY-JWMGBEPHSA-N 0 0 486.593 6.054 50 30 JKEARN Cc1ccc2oc(-c3ccc(N=C/C=C\c4ccc(Br)c([N+](=O)[O-])c4)cc3)nc2c1 ZINC000252621124 570087297 /nfs/dbraw/zinc/08/72/97/570087297.db2.gz MTKCIDPKZXGEFB-QPZKLWCQSA-N 0 0 462.303 6.890 50 30 JKEARN CCOC(=O)COc1ccccc1/C=C1\SC(=Nc2ccc(C)cc2)N(c2ccc(C)cc2)C1=O ZINC000252621165 570087308 /nfs/dbraw/zinc/08/73/08/570087308.db2.gz MUGNBTOSBKYTAY-KSVGNYRWSA-N 0 0 486.593 6.054 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccc(Sc4ccccc4)o3)C(=O)N2CC)cc1 ZINC000252621607 570087373 /nfs/dbraw/zinc/08/73/73/570087373.db2.gz NCRZJNWZYOQGLB-CHLWQFSPSA-N 0 0 450.585 6.453 50 30 JKEARN CCc1ccc(N=C2S/C(=C\c3ccc(OC)c4ccccc34)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252621569 570087434 /nfs/dbraw/zinc/08/74/34/570087434.db2.gz NBPHIRMDASPYMI-JHMMSTOMSA-N 0 0 492.644 7.782 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)N2CC)cc1 ZINC000252621608 570087466 /nfs/dbraw/zinc/08/74/66/570087466.db2.gz NCRZJNWZYOQGLB-SNSRFIGSSA-N 0 0 450.585 6.453 50 30 JKEARN CCc1ccc(N=C2S/C(=C/c3ccc(N(CC)CC)cc3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252622437 570087563 /nfs/dbraw/zinc/08/75/63/570087563.db2.gz NVFOBXJBLULTIV-XJXXZGNXSA-N 0 0 483.681 7.466 50 30 JKEARN C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)cc1OCC ZINC000252622662 570087588 /nfs/dbraw/zinc/08/75/88/570087588.db2.gz NZVXUUHYXVRDSK-CWOIWJLQSA-N 0 0 495.044 6.687 50 30 JKEARN CN1C(=O)/C(=C\c2cn(CCOc3ccccc3F)c3ccccc23)SC1=Nc1ccccc1 ZINC000252622525 570087592 /nfs/dbraw/zinc/08/75/92/570087592.db2.gz NXLMTGLUNYLOQZ-DFLSCLMCSA-N 0 0 471.557 6.093 50 30 JKEARN COc1cc(Br)cc(C=Nc2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)c1O ZINC000252622949 570087679 /nfs/dbraw/zinc/08/76/79/570087679.db2.gz OGKATDMYTKHECJ-UHFFFAOYSA-N 0 0 479.374 7.020 50 30 JKEARN COc1ccc(C=NN2CCN([C@@H]3Cc4ccccc4Sc4ccccc43)CC2)cc1OC ZINC000252623469 570087769 /nfs/dbraw/zinc/08/77/69/570087769.db2.gz OSGPHJWRMBLLFC-HSZRJFAPSA-N 0 0 459.615 5.104 50 30 JKEARN O=[N+]([O-])c1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1 ZINC000252623551 570087799 /nfs/dbraw/zinc/08/77/99/570087799.db2.gz OTWMRYFJXGZEMV-UHFFFAOYSA-N 0 0 492.499 5.973 50 30 JKEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(OC(F)(F)Cl)cc3)S2)c(C)c1 ZINC000252623321 570087823 /nfs/dbraw/zinc/08/78/23/570087823.db2.gz OOLIUENMFXLUKH-KRWDZBQOSA-N 0 0 467.925 5.061 50 30 JKEARN Cc1ccc(C)c(N=C2S/C(=C\c3c(F)cccc3Cl)C(=O)N2c2cc(C)ccc2C)c1 ZINC000252624186 570087898 /nfs/dbraw/zinc/08/78/98/570087898.db2.gz PIOIMMMJSICTCP-LADBVJPCSA-N 0 0 464.993 7.521 50 30 JKEARN O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)C1(C=Nc3cccc(O)c3)c3ccccc3C2c2ccccc21 ZINC000252623800 570087911 /nfs/dbraw/zinc/08/79/11/570087911.db2.gz OZMCLVGDXHGLSR-IXWSDTCWSA-N 0 0 470.528 5.346 50 30 JKEARN CCCOc1ccccc1/C=C1/SC(=Nc2ccccc2CC)N(c2ccccc2CC)C1=O ZINC000252624044 570087944 /nfs/dbraw/zinc/08/79/44/570087944.db2.gz PFAWYVZHVAWFHY-QJQMQFKPSA-N 0 0 470.638 7.409 50 30 JKEARN CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(CC)C2=O)cc(I)c1O ZINC000252624230 570087959 /nfs/dbraw/zinc/08/79/59/570087959.db2.gz PJQSCFLLRCZOPU-OYBLBNEUSA-N 0 0 494.354 5.019 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C3\Sc4ccc(Cl)cc4N3C)C(=O)N2C)cc1 ZINC000252624692 570088021 /nfs/dbraw/zinc/08/80/21/570088021.db2.gz PSXCIXNDEOYMKR-OBISXDKYSA-N 0 0 459.980 5.121 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C3/Sc4ccc(Cl)cc4N3C)C(=O)N2C)cc1 ZINC000252624691 570088068 /nfs/dbraw/zinc/08/80/68/570088068.db2.gz PSXCIXNDEOYMKR-NKBPSHTQSA-N 0 0 459.980 5.121 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(C)n(-c4ccccc4C)c3C)C(=O)N2CC)cc1 ZINC000252625100 570088161 /nfs/dbraw/zinc/08/81/61/570088161.db2.gz QDHRHDNSEAZMEY-NARSBJQYSA-N 0 0 459.615 6.425 50 30 JKEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(N=Cc3ccc(I)s3)sc2C1 ZINC000252624860 570088171 /nfs/dbraw/zinc/08/81/71/570088171.db2.gz PWSSHVCEKXFKFT-LLVKDONJSA-N 0 0 454.402 6.187 50 30 JKEARN CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N ZINC000252625639 570088298 /nfs/dbraw/zinc/08/82/98/570088298.db2.gz QOGCUBCRJBEJMS-SNUSUYNMSA-N 0 0 483.593 6.078 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3cn(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1 ZINC000252625349 570088299 /nfs/dbraw/zinc/08/82/99/570088299.db2.gz QHTGIRSSFGZYSA-VKBWTJMNSA-N 0 0 484.581 5.093 50 30 JKEARN Cc1ccc(N=C2S/C(=C\c3cn(CC(=O)NCc4ccco4)c4ccccc34)C(=O)N2C)cc1 ZINC000252625350 570088316 /nfs/dbraw/zinc/08/83/16/570088316.db2.gz QHTGIRSSFGZYSA-ZBCDSKEMSA-N 0 0 484.581 5.093 50 30 JKEARN Brc1ccc(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1 ZINC000252626166 570088355 /nfs/dbraw/zinc/08/83/55/570088355.db2.gz QXUGFEHKTROQFT-UHFFFAOYSA-N 0 0 457.335 5.236 50 30 JKEARN COc1ccc(N=CC2=C(c3ccc(OC)c(OC)c3)Oc3ccccc3[C@H]2c2ccccc2)cc1 ZINC000252627073 570088547 /nfs/dbraw/zinc/08/85/47/570088547.db2.gz RLKCOFATWOWYTG-SSEXGKCCSA-N 0 0 477.560 7.051 50 30 JKEARN CC(=CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(C)c2)n1)Cc1ccccc1 ZINC000252627438 570088649 /nfs/dbraw/zinc/08/86/49/570088649.db2.gz RUAJYGLXLIIOSS-SOGBGRQFSA-N 0 0 494.559 6.385 50 30 JKEARN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CC[C@H](OC(=O)c5ccccc5)[C@@]4(C)CC[C@H]32)C1 ZINC000252627461 570088659 /nfs/dbraw/zinc/08/86/59/570088659.db2.gz RUUXMVUZYYEGSV-DVNOLDSGSA-N 0 0 450.575 5.286 50 30 JKEARN O=C1/C(=C/c2cccc(OCc3ccccc3F)c2)SC(=Nc2ccccc2)N1Cc1ccco1 ZINC000252627240 570088664 /nfs/dbraw/zinc/08/86/64/570088664.db2.gz RPJLKRODMSRPPU-ZHWKOZAQSA-N 0 0 484.552 6.802 50 30 JKEARN Clc1cc2c(cc1C=Nc1ccc3nc(-c4ccc(Br)cc4)oc3c1)OCO2 ZINC000252628316 570088754 /nfs/dbraw/zinc/08/87/54/570088754.db2.gz SNMFIGMVVIXMNF-UHFFFAOYSA-N 0 0 455.695 6.390 50 30 JKEARN CCN(CC)c1nc(N=NCc2ccc(Cl)cc2Cl)nc(Nc2cc(C)ccc2C)n1 ZINC000252627947 570088755 /nfs/dbraw/zinc/08/87/55/570088755.db2.gz SESIXIFSPYUDHN-UHFFFAOYSA-N 0 0 458.397 5.831 50 30 JKEARN CCCCN1C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)SC1=Nc1ccccc1 ZINC000252628330 570088828 /nfs/dbraw/zinc/08/88/28/570088828.db2.gz SNWOJSBWXDRBHZ-NSMWAFFQSA-N 0 0 475.408 5.958 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1O ZINC000252628864 570088889 /nfs/dbraw/zinc/08/88/89/570088889.db2.gz SZNPFVOYGORCIA-UHFFFAOYSA-N 0 0 487.737 6.471 50 30 JKEARN C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)/C=C\c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000252628392 570088972 /nfs/dbraw/zinc/08/89/72/570088972.db2.gz SPAFDBFMKFHNFF-NRXKAVPSSA-N 0 0 489.015 6.091 50 30 JKEARN CCOc1cc(Br)c(Br)c(C=Nc2ccc(F)c(Cl)c2)c1O ZINC000252629942 570089123 /nfs/dbraw/zinc/08/91/23/570089123.db2.gz UQRWPMNZIFEOOF-UHFFFAOYSA-N 0 0 451.517 5.859 50 30 JKEARN O=C(Oc1cccc(C=Nc2ccc(Br)cc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000252629020 570089008 /nfs/dbraw/zinc/08/90/08/570089008.db2.gz TWWMYJNCBSDFCR-UHFFFAOYSA-N 0 0 470.235 5.235 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000252629239 570089020 /nfs/dbraw/zinc/08/90/20/570089020.db2.gz UBYANFZYFFOOGS-JIMKRCDISA-N 0 0 485.008 8.025 50 30 JKEARN N#CC1(C#N)[C@H]2C=Cc3c4ccccc4ccc3N2[C@@H](c2ccccc2F)[C@H]1c1ccccc1Cl ZINC000252629402 570089079 /nfs/dbraw/zinc/08/90/79/570089079.db2.gz UFCNASDSNYHUMV-NLDZOOGBSA-N 0 0 475.954 7.406 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/c2cc(Cl)cc(OC)c2O)C(=O)N1c1ccccc1CC ZINC000252629782 570089165 /nfs/dbraw/zinc/08/91/65/570089165.db2.gz UNPUFMNZAUGNNX-FNINVWMNSA-N 0 0 493.028 6.988 50 30 JKEARN CCc1ccccc1N=C1S/C(=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1c1ccccc1CC ZINC000252629643 570089183 /nfs/dbraw/zinc/08/91/83/570089183.db2.gz UKUQFOVGPGVFPM-APTKBAKPSA-N 0 0 473.554 6.677 50 30 JKEARN CC(C)(C)c1ccc(CSC(=N)NN=C2c3ccccc3N(Cc3ccccc3)C2=O)cc1 ZINC000252630318 570089253 /nfs/dbraw/zinc/08/92/53/570089253.db2.gz UZHGXXNJHKPIPL-UHFFFAOYSA-N 0 0 456.615 5.693 50 30 JKEARN CCN1C(=O)/C(=C/C=C2\Sc3ccc(Cl)cc3N2CC)SC1=Nc1ccccc1C ZINC000252630254 570089258 /nfs/dbraw/zinc/08/92/58/570089258.db2.gz UXXLDZRNYWEXEU-LSTIUDQRSA-N 0 0 456.036 6.589 50 30 JKEARN CC(C=CN=Nc1nc(Nc2cccc3ccccc32)nc(N2CCOCC2)n1)c1ccccc1 ZINC000252629986 570089298 /nfs/dbraw/zinc/08/92/98/570089298.db2.gz URUVQIBFPCFDSB-XWQACDLDSA-N 0 0 465.561 5.106 50 30 JKEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)SC1=Nc1cc(C(C)C)c(O)cc1C ZINC000252630534 570089301 /nfs/dbraw/zinc/08/93/01/570089301.db2.gz VBTDLVBODIBWGB-CJKMRZRNSA-N 0 0 465.644 6.374 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccccc1 ZINC000252631043 570089356 /nfs/dbraw/zinc/08/93/56/570089356.db2.gz VHAKNCUBVFVAPK-CLDHBIMJSA-N 0 0 462.958 6.494 50 30 JKEARN CCOc1cc(Br)cc(C=Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)c1O ZINC000252630670 570089362 /nfs/dbraw/zinc/08/93/62/570089362.db2.gz VCWXHDMQUXBKSQ-UHFFFAOYSA-N 0 0 467.319 6.121 50 30 JKEARN CCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Cl)SC1=Nc1ccc(OCC)cc1 ZINC000252631864 570089401 /nfs/dbraw/zinc/08/94/01/570089401.db2.gz VNJJIXFXDASIOV-ZKPZWDPRSA-N 0 0 460.983 5.770 50 30 JKEARN O=S(=O)(Oc1ccc(N=Cc2cccc3ccccc23)cc1)c1ccc(Br)cc1 ZINC000252631128 570089408 /nfs/dbraw/zinc/08/94/08/570089408.db2.gz VILNRDNECMWOJP-UHFFFAOYSA-N 0 0 466.356 6.121 50 30 JKEARN Cc1cccc(C)c1N=C1S/C(=C/c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccccc1 ZINC000252631044 570089411 /nfs/dbraw/zinc/08/94/11/570089411.db2.gz VHAKNCUBVFVAPK-RBQDCANJSA-N 0 0 462.958 6.494 50 30 JKEARN CCCCCCCCN(C(=O)CON=Cc1cc(Br)ccc1O)c1ccccc1 ZINC000252631842 570089414 /nfs/dbraw/zinc/08/94/14/570089414.db2.gz VMZCDIIGQNLJQZ-UHFFFAOYSA-N 0 0 461.400 5.899 50 30 JKEARN Cc1ccc(N=C2S/C(=C/c3ccsc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl ZINC000252631991 570089423 /nfs/dbraw/zinc/08/94/23/570089423.db2.gz VNTLREZGJMEABG-DCBWBTPESA-N 0 0 459.423 7.480 50 30 JKEARN Cc1cccc(N=C2S/C(=C\c3cc(O)ccc3Br)C(=O)N2c2cccc(C)c2)c1 ZINC000252633170 570089513 /nfs/dbraw/zinc/08/95/13/570089513.db2.gz WAWFLPIWEILARW-WJEPFGLZSA-N 0 0 479.399 6.580 50 30 JKEARN CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4)N(CCOC)C3=O)o2)cc1 ZINC000252633132 570089539 /nfs/dbraw/zinc/08/95/39/570089539.db2.gz WACVNANQQMROHZ-XMIRZNSJSA-N 0 0 476.554 5.374 50 30 JKEARN COc1ccc(Br)cc1/C=C1/SC(=Nc2c(C)cccc2C)N(c2ccccc2)C1=O ZINC000252633807 570089596 /nfs/dbraw/zinc/08/95/96/570089596.db2.gz WGVCDKUDTPISNA-KHDUAGGOSA-N 0 0 493.426 6.883 50 30 JKEARN C=CCN1C(=O)[C@@H](CC(=O)NCc2ccccc2)SC1=Nc1ccc2c(c1)c1ccccc1n2CC ZINC000252634059 570089603 /nfs/dbraw/zinc/08/96/03/570089603.db2.gz 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JKEARN CCc1ccc(N=C2S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252635496 570089874 /nfs/dbraw/zinc/08/98/74/570089874.db2.gz WXEXEIMDEOZTEZ-IXQMQDOZSA-N 0 0 456.567 6.349 50 30 JKEARN CCN(CC)c1ccc(N=Cc2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000252635704 570089900 /nfs/dbraw/zinc/08/99/00/570089900.db2.gz WZOKLCVYPFCIFK-UHFFFAOYSA-N 0 0 463.002 7.371 50 30 JKEARN COc1ccc2ccc(OC)c(/C=C3/SC(=Nc4ccc(Br)cc4)N(C)C3=O)c2c1 ZINC000252636541 570089951 /nfs/dbraw/zinc/08/99/51/570089951.db2.gz XJTQLFBCPIGQBW-ZKPZWDPRSA-N 0 0 483.387 5.853 50 30 JKEARN Cc1cccc(N=C2S/C(=C/c3cccc(Cl)c3Cl)C(=O)N2c2cccc(C)c2)c1 ZINC000252636319 570089953 /nfs/dbraw/zinc/08/99/53/570089953.db2.gz XHAKGAOJPZEEDV-RWYGKYMDSA-N 0 0 453.394 7.419 50 30 JKEARN C=CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)cc1Cl ZINC000252637089 570089974 /nfs/dbraw/zinc/08/99/74/570089974.db2.gz XOWNWHODTCSLRC-ZQFCNSAKSA-N 0 0 463.386 5.809 50 30 JKEARN O=c1c2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2ncn1N=Cc1cccnc1 ZINC000252637145 570089978 /nfs/dbraw/zinc/08/99/78/570089978.db2.gz XPIAZDFJRXSYJS-UHFFFAOYSA-N 0 0 460.522 5.012 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2C)cc1 ZINC000252636746 570089982 /nfs/dbraw/zinc/08/99/82/570089982.db2.gz XMBIORMHWAFNCX-JKGLIZDUSA-N 0 0 479.385 5.803 50 30 JKEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(Cl)c(OCC)c(Cl)c3)C(=O)N2C)cc1 ZINC000252636745 570089988 /nfs/dbraw/zinc/08/99/88/570089988.db2.gz XMBIORMHWAFNCX-GUOILJMFSA-N 0 0 479.385 5.803 50 30 JKEARN COc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1O ZINC000252636978 570090053 /nfs/dbraw/zinc/09/00/53/570090053.db2.gz XOPUQIRAHYLGJW-FSGBDAEFSA-N 0 0 488.609 6.452 50 30 JKEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)SC1=Nc1ccc(Br)cc1 ZINC000252637640 570090059 /nfs/dbraw/zinc/09/00/59/570090059.db2.gz XUYMQWJTGBEOEZ-QCRKUUAFSA-N 0 0 458.406 5.609 50 30 JKEARN CCOc1ccc(N=C2S/C(=C\c3cc(Br)ccc3OCC#N)C(=O)N2CC)cc1 ZINC000252637617 570090120 /nfs/dbraw/zinc/09/01/20/570090120.db2.gz XURUTQKWWWYXHX-FTNSYOLJSA-N 0 0 486.391 5.374 50 30 JKEARN Cc1ccccc1[C@H]1C=C(c2ccccc2)OC(c2ccccc2)C1=CN=Nc1nc2ccccc2s1 ZINC000252637637 570090141 /nfs/dbraw/zinc/09/01/41/570090141.db2.gz XUWVUXKMOOZRAL-AREMUKBSSA-N 0 0 499.639 8.269 50 30 JKEARN COc1cc(C=Nc2ccc(O)cc2)cc(Br)c1OCc1cccc2ccccc21 ZINC000252639292 570090167 /nfs/dbraw/zinc/09/01/67/570090167.db2.gz YIZPVZIAIFUQPD-UHFFFAOYSA-N 0 0 462.343 6.646 50 30 JKEARN COc1cccc(C=Nc2sc3c(c2C#N)CCCC3)c1OCc1ccc(Cl)cc1Cl ZINC000252639324 570090178 /nfs/dbraw/zinc/09/01/78/570090178.db2.gz YJIKANAEEZREMN-UHFFFAOYSA-N 0 0 471.409 7.144 50 30 JKEARN Clc1ccc(CN=Nc2nc(-c3ccc(I)cc3)cs2)c(Cl)c1 ZINC000252638735 570090262 /nfs/dbraw/zinc/09/02/62/570090262.db2.gz YFJFEKQTEVLBHW-UHFFFAOYSA-N 0 0 474.154 6.168 50 30 JKEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC ZINC000252639349 570090265 /nfs/dbraw/zinc/09/02/65/570090265.db2.gz YJWNXWKHEXDROU-PBWSGDRGSA-N 0 0 461.521 5.114 50 30 JKEARN CCn1c2ccccc2c2cc(N=C3S[C@@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3CC)ccc21 ZINC000252639865 570090317 /nfs/dbraw/zinc/09/03/17/570090317.db2.gz YOIRBSIMUCXZPT-SANMLTNESA-N 0 0 498.652 6.411 50 30 JKEARN CN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)SC1=Nc1ccc(Br)cc1 ZINC000252641377 570090408 /nfs/dbraw/zinc/09/04/08/570090408.db2.gz ZDBOCFIUYWXWQS-AWEZNQCLSA-N 0 0 487.206 5.346 50 30 JKEARN Clc1cc(Cl)cc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)c1 ZINC000252641801 570090445 /nfs/dbraw/zinc/09/04/45/570090445.db2.gz ZFSDBDNRFMBWFS-UHFFFAOYSA-N 0 0 472.380 5.085 50 30 JKEARN CCOc1ccc(/C=C2\SC(=Nc3ccccc3CC)N(C3CCCCC3)C2=O)c2ccccc12 ZINC000252641589 570090463 /nfs/dbraw/zinc/09/04/63/570090463.db2.gz ZFFGUDOEOHNKSC-BLWVTCSASA-N 0 0 484.665 7.738 50 30 JKEARN CCOc1ccc(/C=C2/SC(=Nc3ccc(C)c(C)c3)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000252641151 570090467 /nfs/dbraw/zinc/09/04/67/570090467.db2.gz ZAKOSCQLAXPDQN-YTYDTYSUSA-N 0 0 456.611 7.128 50 30 JKEARN CCN1C(=O)/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000252640586 570090473 /nfs/dbraw/zinc/09/04/73/570090473.db2.gz YVCHDNNHVYFMMO-DFLSCLMCSA-N 0 0 484.581 5.279 50 30 JKEARN CCN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000252640587 570090487 /nfs/dbraw/zinc/09/04/87/570090487.db2.gz YVCHDNNHVYFMMO-YMTQWUKOSA-N 0 0 484.581 5.279 50 30 JKEARN CCOc1ccc(N=C2S/C(=C/c3ccc(OCC#N)c(OCC)c3)C(=O)N2CC)cc1 ZINC000252642324 570090582 /nfs/dbraw/zinc/09/05/82/570090582.db2.gz ZLACVJWGZYEKGO-IZYVNPKQSA-N 0 0 451.548 5.010 50 30 JKEARN CCN1C(=O)/C(=C\c2cccc(OC)c2OC(C)C)SC1=Nc1ccc(N2CCCCC2)cc1 ZINC000252642368 570090599 /nfs/dbraw/zinc/09/05/99/570090599.db2.gz ZLJWXFWLWYBIMA-IQTBLUOKSA-N 0 0 479.646 6.097 50 30 JKEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1 ZINC000252643855 570090673 /nfs/dbraw/zinc/09/06/73/570090673.db2.gz ZXVATUGGXIRBMC-QGZVFWFLSA-N 0 0 485.915 5.348 50 30 JKEARN COc1cccc([C@@H]2[C@@H](C(=O)C34CC5CC(CC(C5)C3)C4)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)c1 ZINC000252643239 570090675 /nfs/dbraw/zinc/09/06/75/570090675.db2.gz ZTNSWQZMWRWBBY-WWQRRFSMSA-N 0 0 489.619 6.008 50 30 JKEARN CN(C)c1ccc(C=NNc2nc3sc4c(c3c(=O)n2-c2ccccc2)CC[C@H](C(C)(C)C)C4)cc1 ZINC000252643830 570090687 /nfs/dbraw/zinc/09/06/87/570090687.db2.gz ZXMKACKUCWUVQA-FQEVSTJZSA-N 0 0 499.684 6.110 50 30 JKEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 ZINC000252642712 570090693 /nfs/dbraw/zinc/09/06/93/570090693.db2.gz ZOQGEIWQMCWZFO-FSSWDIPSSA-N 0 0 478.365 5.730 50 30 JKEARN CN(C)c1ccc(C=NN2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000252680079 570094419 /nfs/dbraw/zinc/09/44/19/570094419.db2.gz VLBYFCRUNOPIOJ-SFHVURJKSA-N 0 0 478.043 5.102 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)COC(=O)CCc1ccccc1 ZINC000252680151 570094430 /nfs/dbraw/zinc/09/44/30/570094430.db2.gz WPQKMAWYKDSBAX-WYMDQGHQSA-N 0 0 462.630 5.880 50 30 JKEARN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(O)C[C@H]4C(=O)O[C@H]5C[C@]6(C)CCCC(=C)[C@H]6C[C@@H]45)[C@H]3C[C@@H]12 ZINC000252694607 570094832 /nfs/dbraw/zinc/09/48/32/570094832.db2.gz NHSAUJHOEYLNKH-OKDUQFJCSA-N 0 0 497.676 5.306 50 30 biogenic JKEARN COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)O[C@@H](c3ccccc3)[C@@]23CC/C(=C\c2ccccc2)C3=O)cc1 ZINC000252694894 570094924 /nfs/dbraw/zinc/09/49/24/570094924.db2.gz RKBDOAXHCTZDTQ-PRXWHHCRSA-N 0 0 494.631 6.862 50 30 biogenic JKEARN COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)O[C@@H](c3ccccc3)[C@]23CC/C(=C\c2ccccc2)C3=O)cc1 ZINC000252694893 570094936 /nfs/dbraw/zinc/09/49/36/570094936.db2.gz RKBDOAXHCTZDTQ-FZONMCRLSA-N 0 0 494.631 6.862 50 30 biogenic JKEARN CC(=O)c1ccc(-c2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=Cc3ccco3)C5=O)o2)cc1 ZINC000253398680 570096237 /nfs/dbraw/zinc/09/62/37/570096237.db2.gz CGCZPJKXEGVOKY-PMIGXTIBSA-N 0 0 466.445 5.799 50 30 biogenic JKEARN C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O ZINC000253399907 570096446 /nfs/dbraw/zinc/09/64/46/570096446.db2.gz DKWLFIIINSECBS-ZIHVZMLCSA-N 0 0 458.466 5.300 50 30 biogenic JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccnc5ccccc53)CC(=O)O4)C2=O)c2ccccc21 ZINC000253410503 570097750 /nfs/dbraw/zinc/09/77/50/570097750.db2.gz NKTCDFMBEUAOSA-RMWBRQFISA-N 0 0 472.500 5.784 50 30 biogenic JKEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1)[C@H](c1ccccc1OCc1ccccn1)CC(=O)O3 ZINC000253413942 570098409 /nfs/dbraw/zinc/09/84/09/570098409.db2.gz WAWHPDKIQPHPII-DGMIEQENSA-N 0 0 475.500 5.718 50 30 biogenic JKEARN Cn1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)c(Cl)c3)CC(=O)O4)C2=O)c2ccccc21 ZINC000253415091 570098610 /nfs/dbraw/zinc/09/86/10/570098610.db2.gz ZPGLHFFJMRXQDW-JHHOAVTDSA-N 0 0 471.896 5.595 50 30 biogenic JKEARN CC(=O)N[C@H](C)CCC(=O)C(C)=C1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253498765 570100704 /nfs/dbraw/zinc/10/07/04/570100704.db2.gz QOQFATCOQCUIQF-ONYSOIMOSA-N 0 0 497.676 5.250 50 30 biogenic JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)C(=O)[C@]4(C)CC[C@H]32)C1 ZINC000253499229 570100820 /nfs/dbraw/zinc/10/08/20/570100820.db2.gz QTCHKJHHOXJVTN-QELBYMHASA-N 0 0 463.574 6.052 50 30 JKEARN CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253499462 570101003 /nfs/dbraw/zinc/10/10/03/570101003.db2.gz HJPRFXLYHWGFAI-RPGUAOOMSA-N 0 0 470.782 9.418 50 30 biogenic JKEARN C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(Br)c1)C2=O ZINC000253499679 570101123 /nfs/dbraw/zinc/10/11/23/570101123.db2.gz PNKGRZGCYRYABN-HTGRTTPDSA-N 0 0 455.436 6.335 50 30 biogenic JKEARN C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(OC(F)(F)F)cc1)C2=O ZINC000253508389 570102700 /nfs/dbraw/zinc/10/27/00/570102700.db2.gz FXBIRHRIYHYRSO-JQCGPBJZSA-N 0 0 460.536 6.471 50 30 JKEARN CCC(=O)O/N=C(\C)[C@@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253507435 570102705 /nfs/dbraw/zinc/10/27/05/570102705.db2.gz XFJLKJQWWVLROM-CWLLEFFYSA-N 0 0 488.625 5.329 50 30 biogenic JKEARN COc1cc(/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)cc2c1OCO2 ZINC000253528716 570102763 /nfs/dbraw/zinc/10/27/63/570102763.db2.gz IVXZBYUDBRZPHL-OJUAPAFSSA-N 0 0 450.575 5.310 50 30 JKEARN CCCCCCCCCCC[C@H](C[C@@H]1OC[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O ZINC000253529919 570102876 /nfs/dbraw/zinc/10/28/76/570102876.db2.gz JILNSEQYEHCRJU-PUHABZHSSA-N 0 0 481.762 7.355 50 30 JKEARN C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253530647 570102975 /nfs/dbraw/zinc/10/29/75/570102975.db2.gz OSJWUPILPXIQLP-MSCYUUIOSA-N 0 0 497.764 8.036 50 30 biogenic JKEARN C[C@@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C/C(=C\c1ccc(-c3cccc(Cl)c3)o1)C2=O ZINC000253532021 570103108 /nfs/dbraw/zinc/10/31/08/570103108.db2.gz KRKZQUNPYMHJMV-TXRLPKEWSA-N 0 0 463.061 8.595 50 30 JKEARN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533457 570103320 /nfs/dbraw/zinc/10/33/20/570103320.db2.gz KWAQHRNDGOWNGW-KPEJQHHDSA-N 0 0 488.672 5.045 50 30 biogenic JKEARN CC(C)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)[C@H](C)C[C@@]43C)[C@@H]12 ZINC000253609819 570104607 /nfs/dbraw/zinc/10/46/07/570104607.db2.gz ZFEOXZZUGSBRCR-NCQTUIJUSA-N 0 0 451.739 8.063 50 30 JKEARN CC(C)[C@@H]1CC[C@@]2(C#N)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)C(=O)[C@H](C)C[C@@]43C)[C@H]12 ZINC000253609815 570104623 /nfs/dbraw/zinc/10/46/23/570104623.db2.gz ZFEOXZZUGSBRCR-JZAYJLIZSA-N 0 0 451.739 8.063 50 30 JKEARN COc1ccc(N=C2S/C(=C/c3ccc(Cl)cc3)C(=O)N2C[C@@H](c2ccccc2)[NH+](C)C)cc1 ZINC000254304911 570105533 /nfs/dbraw/zinc/10/55/33/570105533.db2.gz DXICONBHDIVFPD-QAVPFETKSA-N 0 0 492.044 6.256 50 30 JKEARN COc1ccc(N=C2S/C(=C\c3ccc(Cl)cc3)C(=O)N2C[C@@H](c2ccccc2)[NH+](C)C)cc1 ZINC000254304908 570105556 /nfs/dbraw/zinc/10/55/56/570105556.db2.gz DXICONBHDIVFPD-LXWVGVCFSA-N 0 0 492.044 6.256 50 30 JKEARN Cc1ncc(COC(=O)c2ccccc2)c(C=NOC(=O)c2ccccc2)c1OC(=O)c1ccccc1 ZINC000254750459 570106126 /nfs/dbraw/zinc/10/61/26/570106126.db2.gz PXCIFLMRKUKLLO-UHFFFAOYSA-N 0 0 494.503 5.157 50 30 JKEARN CCCCCOc1ccc(C=Nc2ccc(N=Cc3ccc(OCCCCC)cc3)cc2)cc1 ZINC000254759750 570106131 /nfs/dbraw/zinc/10/61/31/570106131.db2.gz RYUJOFVIJPUISY-UHFFFAOYSA-N 0 0 456.630 8.326 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000257347732 570152162 /nfs/dbraw/zinc/15/21/62/570152162.db2.gz RYLQXYGKSQBUBH-IAOXRQDGSA-N 0 0 486.718 6.707 50 30 JKEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]34C)[C@@H]1C/C(=C\c1ccccc1)C2=O ZINC000257347800 570152279 /nfs/dbraw/zinc/15/22/79/570152279.db2.gz VBDGTKHVZRWMGC-GNYFJJNGSA-N 0 0 462.674 7.204 50 30 JKEARN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H]4OC(C)(C)O[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000257347964 570152294 /nfs/dbraw/zinc/15/22/94/570152294.db2.gz AAJXVQUPOZZQLH-AETHOFSXSA-N 0 0 458.727 7.369 50 30 JKEARN CC(=O)O[C@]12C[C@@H]3CC[C@@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@@H]4[C@]3(C)CC[C@@H]1O2 ZINC000257348486 570152436 /nfs/dbraw/zinc/15/24/36/570152436.db2.gz FXSMCIIJTCSGGX-IUGHABGNSA-N 0 0 458.727 7.766 50 30 JKEARN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 ZINC000257348335 570152467 /nfs/dbraw/zinc/15/24/67/570152467.db2.gz DMNDLQZFHWQVAZ-PWAMBYMMSA-N 0 0 454.695 7.305 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@]34O[C@]35CC[C@@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]42)C1 ZINC000257348544 570152578 /nfs/dbraw/zinc/15/25/78/570152578.db2.gz GUGKLNWZNPJYBU-ODTDFYARSA-N 0 0 458.683 6.494 50 30 JKEARN CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]2[C@@H]2CC[C@H]3CC(=O)C=C[C@]3(C)[C@H]12 ZINC000257348959 570152641 /nfs/dbraw/zinc/15/26/41/570152641.db2.gz KJIRZJKRURWDIA-JJXFVMKWSA-N 0 0 456.711 7.240 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@]34O[C@@H]3C[C@@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]3[C@H]4C(=O)C[C@@]2(O)C1 ZINC000257349200 570152741 /nfs/dbraw/zinc/15/27/41/570152741.db2.gz MKVNYXUNIOWZTN-BIGYGOBLSA-N 0 0 488.709 5.711 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@]34O[C@@H]3C[C@@]3(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]3[C@H]4C(=O)C[C@@]2(O)C1 ZINC000257349202 570152752 /nfs/dbraw/zinc/15/27/52/570152752.db2.gz MKVNYXUNIOWZTN-SCZRUXLQSA-N 0 0 488.709 5.711 50 30 JKEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@]34O[C@@H]3C[C@]3(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]3[C@H]4C(=O)C[C@@]2(O)C1 ZINC000257349203 570152781 /nfs/dbraw/zinc/15/27/81/570152781.db2.gz MKVNYXUNIOWZTN-WUEITNCOSA-N 0 0 488.709 5.711 50 30 JKEARN CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(O)=C(C=O)C[C@]34C)[C@@H]12 ZINC000257349262 570152818 /nfs/dbraw/zinc/15/28/18/570152818.db2.gz MUUMNSLXXLKUGS-RMDUESBYSA-N 0 0 454.739 8.365 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]21C ZINC000257349324 570152855 /nfs/dbraw/zinc/15/28/55/570152855.db2.gz NKKMYYCCSWYINI-VEYTZBFZSA-N 0 0 464.734 8.963 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(C)(=O)=O)[C@@H]5O[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257349784 570153040 /nfs/dbraw/zinc/15/30/40/570153040.db2.gz RDNPJRPSJKHSGO-LGYVSKDISA-N 0 0 480.755 6.440 50 30 JKEARN COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC[C@H]5C5(C)OCCO5)[C@@H]4CC[C@H]3CC2=O)cc1 ZINC000257349999 570153061 /nfs/dbraw/zinc/15/30/61/570153061.db2.gz UALRZZHYUMYBIP-ANYYHJLVSA-N 0 0 478.673 6.680 50 30 JKEARN COc1ccc(/C=C2/C[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC[C@@H]5C5(C)OCCO5)[C@H]4CC[C@H]3CC2=O)cc1 ZINC000257350002 570153086 /nfs/dbraw/zinc/15/30/86/570153086.db2.gz UALRZZHYUMYBIP-LJWGSOLSSA-N 0 0 478.673 6.680 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257350312 570153128 /nfs/dbraw/zinc/15/31/28/570153128.db2.gz WFMIEDXFOXOURC-PQOKTMOZSA-N 0 0 478.761 9.353 50 30 JKEARN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C/c5ccco5)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000257350313 570153132 /nfs/dbraw/zinc/15/31/32/570153132.db2.gz WFMIEDXFOXOURC-UBZVUYSMSA-N 0 0 478.761 9.353 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C ZINC000257350738 570153363 /nfs/dbraw/zinc/15/33/63/570153363.db2.gz ZTNVWNSFOFWHAJ-SPQXHBGZSA-N 0 0 486.674 5.496 50 30 JKEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)c5ccc(C)cc5)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C ZINC000257350736 570153388 /nfs/dbraw/zinc/15/33/88/570153388.db2.gz ZTNVWNSFOFWHAJ-JFMYTYHTSA-N 0 0 486.674 5.496 50 30 JKEARN CC(=O)O[C@H]1CC[C@]2(C)[C@]34O[C@H]3C[C@@]3(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]3[C@]43O[C@@H]3C[C@@]2(O)C1 ZINC000257358086 570153708 /nfs/dbraw/zinc/15/37/08/570153708.db2.gz RNDSCFXAHGRQTL-ZTXSQHSNSA-N 0 0 488.709 5.663 50 30 JKEARN CC(C)(C)OC(=O)N(Cc1cccc(-c2ccccc2C#N)c1)Cc1cccc(-c2ccccc2C#N)c1 ZINC000261361146 570167290 /nfs/dbraw/zinc/16/72/90/570167290.db2.gz RJTVKXGTIPUHAV-UHFFFAOYSA-N 0 0 499.614 7.701 50 30 JKEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](C2=Cc4ccccc4OC2)CC(=O)O3)C1=O ZINC000263585235 570170959 /nfs/dbraw/zinc/17/09/59/570170959.db2.gz GOCDOPIVFCVBPU-PMIGXTIBSA-N 0 0 452.462 5.180 50 30 biogenic JKEARN C=C(C)COc1ccc([C@@H]2c3cn(C(C)C)c4cccc(c34)NC3=C2C(=O)N(C(C)=O)C3)cc1OC ZINC000263585345 570171065 /nfs/dbraw/zinc/17/10/65/570171065.db2.gz HQKMRDSJBFVOKZ-AREMUKBSSA-N 0 0 485.584 5.386 50 30 biogenic JKEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C1=O)cn2C ZINC000263585667 570171222 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ZINC000263617203 570173183 /nfs/dbraw/zinc/17/31/83/570173183.db2.gz MRWREZJPYCWYJN-UHFFFAOYSA-N 0 0 478.328 5.791 50 30 JKEARN CC(C)(C)P(=NC(=Nc1ccccc1)c1ccccc1)(N1CCCCC1)N1CCCCC1 ZINC000263621486 570173757 /nfs/dbraw/zinc/17/37/57/570173757.db2.gz DXIXHAAPFVKZGC-UHFFFAOYSA-N 0 0 450.611 7.566 50 30 JKEARN FC(F)(F)[C@@H]1C[C@@H](C(F)(F)F)CN(/C(=N/c2ccccc2Cl)SCc2ccccc2)C1 ZINC000263640122 570173942 /nfs/dbraw/zinc/17/39/42/570173942.db2.gz YJBXCHMFQGLDPF-JUTQLLKHSA-N 0 0 480.905 7.324 50 30 JKEARN FC(F)(F)[C@H]1C[C@H](C(F)(F)F)CN(/C(=N/c2ccccc2Cl)SCc2ccccc2)C1 ZINC000263640121 570174006 /nfs/dbraw/zinc/17/40/06/570174006.db2.gz YJBXCHMFQGLDPF-IJFGIMCRSA-N 0 0 480.905 7.324 50 30 JKEARN CCCCN1c2ccccc2N=C2C1=C/C(=N\[C@H](C)C13CC4CC(CC(C4)C1)C3)N(C)N2CCCC ZINC000334159096 570184386 /nfs/dbraw/zinc/18/43/86/570184386.db2.gz MWJUNUTXACEMQA-CXBORQPQSA-N 0 0 487.736 7.187 50 30 JKEARN CCN1c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)F)cc2N(CC)/C1=C/C=Nc1ccccc1 ZINC000334158902 570184501 /nfs/dbraw/zinc/18/45/01/570184501.db2.gz LKMDQMXHXRNRQR-KIBVXZFNSA-N 0 0 499.455 6.289 50 30 JKEARN