smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@H]1[C@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC ZINC000095919280 291533257 /nfs/dbraw/zinc/53/32/57/291533257.db2.gz PAJYNYNKHIEEHT-AUSCWDTKSA-N 0 0 496.600 4.529 1 30 biogenic,in-vitro JJEFRN CCCCCCOc1ccc(-n2c(O)cc(SC(N)=NN=C(C)c3cccs3)c2O)cc1 ZINC000015974428 520105206 /nfs/dbraw/zinc/10/52/06/520105206.db2.gz DXVAKFMLUVWDMR-WYRWUVFZSA-N 0 0 472.636 4.811 1 30 JJEFRN C=C(C)[C@H](CCC(C)(C)O)Cc1c(=O)cc(O)c2c(O)cc(-c3ccc(O)cc3OC)oc1-2 ZINC000095912671 560057018 /nfs/dbraw/zinc/05/70/18/560057018.db2.gz HHMALBNOFOBZTN-OAHLLOKOSA-N 0 0 454.519 4.871 1 30 biogenic,in-vitro JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000004175482 560197253 /nfs/dbraw/zinc/19/72/53/560197253.db2.gz IVHWWYNBMIROCV-IZNGVEBBSA-N 0 0 486.605 4.577 3 30 in-vitro JJEFRN C=C[C@]1(C)CC[C@](C)(C(C)C)c2c3[nH]cc4c3c(cc21)N(C)[C@H](C(C)C)C(=O)N[C@H](CO)C4 ZINC000014618081 560223235 /nfs/dbraw/zinc/22/32/35/560223235.db2.gz XNACPAMJJMTHKP-GGQNTOLOSA-N 0 0 451.655 4.813 1 30 in-vitro JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000003978330 562931389 /nfs/dbraw/zinc/93/13/89/562931389.db2.gz IVHWWYNBMIROCV-LMTLKJQUSA-N 0 0 486.605 4.577 1 30 in-vitro JJEFRN COc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccc(Br)cc3)O[C@@H]2CO)c(C(C)(C)C)c1 ZINC000008020048 562938568 /nfs/dbraw/zinc/93/85/68/562938568.db2.gz ICFWXZHLAWLEKB-CTUHWIOQSA-N 0 0 471.391 4.870 1 30 JJEFRN CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000008035744 562938842 /nfs/dbraw/zinc/93/88/42/562938842.db2.gz DBEDSIZKWMXGQI-JPTOOQBJSA-N 0 0 464.610 4.995 1 30 JJEFRN COc1cc(CCN2C(=O)N[C@@H](c3cccc(C(F)(F)F)c3)C(C(C)=O)=C2C)cc(OC)c1OC ZINC000008682085 562951375 /nfs/dbraw/zinc/95/13/75/562951375.db2.gz WTBKFVFZKINKAT-QFIPXVFZSA-N 0 0 492.494 4.903 3 30 JJEFRN CCCCCC(=CN=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])Cc1ccccc1 ZINC000008828841 562954914 /nfs/dbraw/zinc/95/49/14/562954914.db2.gz PGMOOTVWTNCXBW-GHIYOIPNSA-N 0 0 486.594 4.677 3 30 JJEFRN Cc1c(/N=C2\N=C(NC(=O)Nc3ccc(Cl)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C ZINC000013120274 562961393 /nfs/dbraw/zinc/96/13/93/562961393.db2.gz XMKAQFGHWULRAG-UHFFFAOYSA-N 0 0 484.947 4.798 3 30 JJEFRN O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCS)CCc1ccccc1)OCc1ccccc1 ZINC000013475892 562967116 /nfs/dbraw/zinc/96/71/16/562967116.db2.gz WQGIBKURDGOQMN-UIOOFZCWSA-N 0 0 476.642 4.962 1 30 JJEFRN Cn1cncc1[C@@](O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc32)c1 ZINC000013488750 562968319 /nfs/dbraw/zinc/96/83/19/562968319.db2.gz OCGBVMDVBLYKEO-SSEXGKCCSA-N 0 0 465.516 4.666 1 30 JJEFRN Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=S)Nc4ccc(F)cc4)CC3)C(=O)C2)cc1 ZINC000013572145 562975615 /nfs/dbraw/zinc/97/56/15/562975615.db2.gz ZXJPQSOHHUVIBR-LJVLJBDNSA-N 0 0 494.636 4.699 1 30 JJEFRN N#Cc1ccc(Cn2cncc2CN[C@@H]2c3ccccc3CCN(Cc3ccccc3Cl)C2=O)cc1 ZINC000013589503 562978002 /nfs/dbraw/zinc/97/80/02/562978002.db2.gz OJUQOLIQROCOEZ-MUUNZHRXSA-N 0 0 496.014 4.872 1 30 JJEFRN Cc1nnc2n1-c1sc(C#CCN3CCc4ccccc4C3=O)cc1C(c1ccccc1Cl)=NC2 ZINC000013821137 562997687 /nfs/dbraw/zinc/99/76/87/562997687.db2.gz MLBKAWUUTRCDFS-UHFFFAOYSA-N 0 0 498.011 4.692 1 30 JJEFRN CO/N=C(/C)[C@H](c1cccnc1C)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000013833161 563000186 /nfs/dbraw/zinc/00/01/86/563000186.db2.gz DITSWVVVBVIBQL-XWHMGHDGSA-N 0 0 470.617 4.820 1 30 JJEFRN N#Cc1ccc(Cn2cncc2CN(Cc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1 ZINC000013863879 563003638 /nfs/dbraw/zinc/00/36/38/563003638.db2.gz GCCKPAUGIAPVNW-LJAQVGFWSA-N 0 0 475.596 4.606 1 30 JJEFRN COc1cc(NC(=O)CCCc2ccccc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1 ZINC000014956106 563007475 /nfs/dbraw/zinc/00/74/75/563007475.db2.gz BUADOSRSXXWIES-UHFFFAOYSA-N 0 0 464.913 4.616 1 30 JJEFRN N#Cc1ncc2nc1OCCCCCOc1cc(OCc3cccnc3)c(Cl)cc1NC(=O)N2 ZINC000014958230 563008028 /nfs/dbraw/zinc/00/80/28/563008028.db2.gz CTXDRLDRBGDZCA-UHFFFAOYSA-N 0 0 480.912 4.561 1 30 JJEFRN N#Cc1ncc2nc1OCCCCCOc1cc(NCc3ccncc3)c(Cl)cc1NC(=O)N2 ZINC000014958271 563008061 /nfs/dbraw/zinc/00/80/61/563008061.db2.gz ZUEAHWHCYOLVEP-UHFFFAOYSA-N 0 0 479.928 4.594 1 30 in-vitro JJEFRN CSc1ccc(-c2c([C@@H]3CCC(F)(F)C[C@H]3C(=O)NCC#N)nnn2Cc2ccccc2)cc1 ZINC000014972369 563009883 /nfs/dbraw/zinc/00/98/83/563009883.db2.gz VSXIBNPUZDZFBP-NHCUHLMSSA-N 0 0 481.572 4.874 1 30 JJEFRN C=CCCC(=O)O[C@@H]1[C@H](O)c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c32)OC1(C)C ZINC000026839007 563036698 /nfs/dbraw/zinc/03/66/98/563036698.db2.gz VYQIMABXRZXEIL-VSGBNLITSA-N 0 0 487.552 4.936 1 30 JJEFRN CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(=O)(=O)CCN=[N+]=[N-])cc2)cc1 ZINC000028456198 563064091 /nfs/dbraw/zinc/06/40/91/563064091.db2.gz ZEVKRUNQYUBGDK-UHFFFAOYSA-N 0 0 460.629 4.612 1 30 JJEFRN N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cc2ccccc2)cc1 ZINC000028529865 563068503 /nfs/dbraw/zinc/06/85/03/563068503.db2.gz PXRDIWAVNLQFBI-UHFFFAOYSA-N 0 0 464.573 4.580 1 30 JJEFRN COc1cc(OC)cc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)c1 ZINC000028566913 563069794 /nfs/dbraw/zinc/06/97/94/563069794.db2.gz CKSCNGMTUPUUIT-RSORZQJKSA-N 0 0 468.546 4.753 1 30 JJEFRN COc1ccc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)cc1OC ZINC000028566911 563069796 /nfs/dbraw/zinc/06/97/96/563069796.db2.gz PFKBDFOIULNMOM-PMMWXCTASA-N 0 0 468.546 4.753 1 30 JJEFRN CO/N=C(\F)c1cc(/C(=C\CCCC(=O)OC)c2cc3c(oc(=O)n3C)c(C)c2)cc(C)c1OC ZINC000028656375 563074420 /nfs/dbraw/zinc/07/44/20/563074420.db2.gz RRPNHODWRYGGHO-FNNRMLRLSA-N 0 0 484.524 4.809 1 30 JJEFRN CSc1ccc(-c2c([C@H]3CCC(F)(F)C[C@H]3C(=O)NCC#N)nnn2Cc2ccccc2)cc1 ZINC000028898042 563085901 /nfs/dbraw/zinc/08/59/01/563085901.db2.gz VSXIBNPUZDZFBP-LEWJYISDSA-N 0 0 481.572 4.874 1 30 JJEFRN C=CCNC(=O)[C@@]1(N(C(=O)c2cccnc2)[C@H](C)c2ccccc2)CCCc2cc(OC)ccc21 ZINC000028953466 563087914 /nfs/dbraw/zinc/08/79/14/563087914.db2.gz KSGIVPVKLNLYTG-ONOMSOESSA-N 0 0 469.585 4.828 1 30 JJEFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000028953784 563088016 /nfs/dbraw/zinc/08/80/16/563088016.db2.gz MEZKIIXLYYRZES-SANMLTNESA-N 0 0 482.602 4.805 1 30 JJEFRN COc1ccccc1-c1ccc(-c2ccc(Oc3ccc(C(C)=O)cc3)cc2)n1C=C(O)NC(=N)N ZINC000029039678 563091186 /nfs/dbraw/zinc/09/11/86/563091186.db2.gz RIZAWQSLXMCRIW-UHFFFAOYSA-N 0 0 482.540 4.626 1 30 JJEFRN COc1ccc(-c2ccc(-c3ccc(Oc4ccc(C(C)=O)cc4)cc3)n2C=C(O)NC(=N)N)cc1 ZINC000029040006 563091282 /nfs/dbraw/zinc/09/12/82/563091282.db2.gz MHSOHJXWBXGXIF-UHFFFAOYSA-N 0 0 482.540 4.626 1 30 JJEFRN C[C@@](C#N)(COc1ccc(C#N)cc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000029043737 563092085 /nfs/dbraw/zinc/09/20/85/563092085.db2.gz TXTPYCKHEVSZQW-GOSISDBHSA-N 0 0 457.330 4.567 1 30 JJEFRN C[C@](C#N)(COc1cc(F)c(F)cc1Br)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000029043898 563092094 /nfs/dbraw/zinc/09/20/94/563092094.db2.gz LJXBFLKAZPRUTM-KRWDZBQOSA-N 0 0 479.199 4.717 1 30 JJEFRN C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2cc(Cl)cc(Cl)c2Cl)cc1OC ZINC000029126480 563095159 /nfs/dbraw/zinc/09/51/59/563095159.db2.gz FLQFONMVDBYKNB-QFIPXVFZSA-N 0 0 480.775 4.717 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccccc2Cl)c1C3 ZINC000029127163 563095531 /nfs/dbraw/zinc/09/55/31/563095531.db2.gz FECHNUPKACCYKV-MRHNGCOYSA-N 0 0 499.954 4.874 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2cc(C)cc(C)c2)c1C3 ZINC000029127501 563095777 /nfs/dbraw/zinc/09/57/77/563095777.db2.gz WVRAMAJLISHIFL-BEXYWKQTSA-N 0 0 493.563 4.837 1 30 JJEFRN COc1cc(/C=C/C(=O)c2cc(OC)c(OCc3ccco3)c(OC)c2)cc(OC)c1OC ZINC000029322911 563100233 /nfs/dbraw/zinc/10/02/33/563100233.db2.gz YQHNCTPOCJUDSB-CMDGGOBGSA-N 0 0 454.475 4.798 1 30 JJEFRN CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)c1 ZINC000034802551 563116102 /nfs/dbraw/zinc/11/61/02/563116102.db2.gz HLFQRRCBSFVYFQ-VWLOTQADSA-N 0 0 487.673 4.998 1 30 JJEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000034802708 563116141 /nfs/dbraw/zinc/11/61/41/563116141.db2.gz UPMLNRIESVKRCO-SNVBAGLBSA-N 0 0 486.903 4.731 1 30 JJEFRN CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O ZINC000038159196 563132994 /nfs/dbraw/zinc/13/29/94/563132994.db2.gz VZKJOGGFHYWYMN-DEOSSOPVSA-N 0 0 496.648 4.952 1 30 JJEFRN CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C1=O ZINC000038159201 563133020 /nfs/dbraw/zinc/13/30/20/563133020.db2.gz VBAAFRRDHYAHEC-DEOSSOPVSA-N 0 0 466.622 4.943 1 30 JJEFRN CCCCC/C=C\C[C@@]1(O)C=C(I)C(=O)/C1=C\C=C\CCCC(=O)OC ZINC000038748704 563135323 /nfs/dbraw/zinc/13/53/23/563135323.db2.gz WBVIHDHLOOPYQN-MNSXJSHLSA-N 0 0 472.363 4.972 1 30 JJEFRN Cn1cncc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3cccc(C#N)c3)c2o1)c1ccc(C#N)cc1 ZINC000039029986 563136076 /nfs/dbraw/zinc/13/60/76/563136076.db2.gz NYEPLLLECMESPU-MHZLTWQESA-N 0 0 475.464 4.769 1 30 in-vitro JJEFRN Cn1cncc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccc(C#N)cc3)c2o1)c1ccc(C#N)cc1 ZINC000040836687 563149108 /nfs/dbraw/zinc/14/91/08/563149108.db2.gz YBRQTVAZFOIBMQ-MHZLTWQESA-N 0 0 475.464 4.769 1 30 JJEFRN O=C(NO)[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O ZINC000040863708 563150711 /nfs/dbraw/zinc/15/07/11/563150711.db2.gz GXZZJHWSDNUEIM-PRNYMFJNSA-N 0 0 497.526 4.693 1 30 JJEFRN COC(=O)c1cc2cc([C@](O)(c3cncn3C)c3ccc(C#N)cc3)oc2c(-c2cccc(OC)c2)c1 ZINC000040873032 563151644 /nfs/dbraw/zinc/15/16/44/563151644.db2.gz JRYNPHOWGSLDME-GDLZYMKVSA-N 0 0 493.519 4.784 1 30 JJEFRN C=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])cc2)c1 ZINC000040873699 563151813 /nfs/dbraw/zinc/15/18/13/563151813.db2.gz UOTCQFKOQLHICV-UHFFFAOYSA-N 0 0 476.514 4.624 1 30 JJEFRN CCCCCCCCCCCCNc1nc(=O)c2ncn(Cc3ccc(OC)cc3)c2c(=O)[nH]1 ZINC000043397013 563169766 /nfs/dbraw/zinc/16/97/66/563169766.db2.gz RRYOVRBQIHRCEW-UHFFFAOYSA-N 0 0 467.614 4.870 1 30 JJEFRN CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1O ZINC000043562129 563170496 /nfs/dbraw/zinc/17/04/96/563170496.db2.gz KVFARPSKUPMPQA-NGSHPTGOSA-N 0 0 493.597 4.690 1 30 JJEFRN C[C@@](C#N)(COc1cc(F)c(F)cc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000043606204 563170728 /nfs/dbraw/zinc/17/07/28/563170728.db2.gz SEZRGEINKOYBLL-QGZVFWFLSA-N 0 0 468.300 4.973 1 30 JJEFRN CCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043620417 563170803 /nfs/dbraw/zinc/17/08/03/563170803.db2.gz TVKISYBMEMNTEV-QFIPXVFZSA-O 0 0 481.635 4.659 1 30 JJEFRN CCCCCCCCCCCCCCCCCCOC(=O)COC1C(=O)C(=O)O[C@H]1[C@@H](O)CO ZINC000044117605 563171711 /nfs/dbraw/zinc/17/17/11/563171711.db2.gz JWCPWVLALGNWAE-URXFXBBRSA-N 0 0 486.646 4.856 1 30 JJEFRN C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O ZINC000044359139 563172173 /nfs/dbraw/zinc/17/21/73/563172173.db2.gz MOOCYTZVPSLJPZ-QQYBNUSVSA-N 0 0 478.670 4.925 1 30 JJEFRN CCc1ccc(C(=O)NCC2=C[C@@H]3Oc4ccccc4C(=O)C3=CN2c2ncccc2C)cc1 ZINC000045284203 563183617 /nfs/dbraw/zinc/18/36/17/563183617.db2.gz GQSMQHIYKYDSDI-VWLOTQADSA-N 0 0 451.526 4.614 1 30 JJEFRN C=CCN1CCN(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc43)c(F)c2)C1=O ZINC000045286839 563184132 /nfs/dbraw/zinc/18/41/32/563184132.db2.gz HUJDVSDTOYLYKD-UHFFFAOYSA-N 0 0 466.469 4.639 1 30 JJEFRN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCCC(=O)NO ZINC000045358627 563192753 /nfs/dbraw/zinc/19/27/53/563192753.db2.gz SNGQUXXOIHSAPK-UHFFFAOYSA-N 0 0 489.935 4.959 1 30 JJEFRN N#Cc1ccccc1/C=C\C(=O)N1CC[C@@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049048893 563199702 /nfs/dbraw/zinc/19/97/02/563199702.db2.gz FTJYPFRYLYIRQA-FFPBMOSHSA-N 0 0 472.539 4.747 1 30 JJEFRN C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000049881447 563204554 /nfs/dbraw/zinc/20/45/54/563204554.db2.gz XHFQDTZKGBATQN-SFGOGQATSA-N 0 0 490.681 4.615 1 30 JJEFRN C=C(CC(C)(C)C(=O)Oc1cc(CO)c(OC)cc1OC)c1cc2cc(OC)c(OC)cc2o1 ZINC000095099190 560062621 /nfs/dbraw/zinc/06/26/21/560062621.db2.gz LRZZZUBJFXFQMD-UHFFFAOYSA-N 0 0 470.518 4.995 1 30 biogenic,in-vitro JJEFRN CC(=O)OC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@@]3(O)C2=CC1=O ZINC000033902690 571747712 /nfs/dbraw/zinc/74/77/12/571747712.db2.gz OHPVFSRTGKOAHP-FPCGACKZSA-N 0 0 477.601 4.528 1 30 endogenous,in-man JJEFRN Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(CO)c1Br ZINC000000593355 562918224 /nfs/dbraw/zinc/91/82/24/562918224.db2.gz LSIZSSASMKSUIU-UHFFFAOYSA-N 0 0 450.296 4.628 1 30 aggregator,in-vivo JJEFRN COc1cc2c(cc1OCc1ccnc(C#N)c1)ncnc2Nc1c2c(ccc1Cl)OCO2 ZINC000000594147 562918215 /nfs/dbraw/zinc/91/82/15/562918215.db2.gz DLSRIJJGQIAZHW-UHFFFAOYSA-N 0 0 461.865 4.610 1 30 JJEFRN Cc1nnc2n1-c1sc(C#CCN3C(=O)Cc4ccccc43)cc1C(c1ccccc1Cl)=NC2 ZINC000001550952 562921225 /nfs/dbraw/zinc/92/12/25/562921225.db2.gz XJXDBNPPWSEYQI-UHFFFAOYSA-N 0 0 483.984 4.582 1 30 JJEFRN COc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)NCCCCCC(=O)NO ZINC000003818723 562929111 /nfs/dbraw/zinc/92/91/11/562929111.db2.gz WFZJMRTXMCJVRG-UHFFFAOYSA-N 0 0 481.336 4.998 1 30 JJEFRN COc1ccc(-n2c(SCC#N)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000004092298 562932265 /nfs/dbraw/zinc/93/22/65/562932265.db2.gz QKBGFQMYBQWEDL-UHFFFAOYSA-N 0 0 491.598 4.668 3 30 JJEFRN COc1cc([C@H]2c3[nH]c4ccccc4c3[C@@H](Nc3ccc(C#N)cc3)[C@H]3COC(=O)N32)cc(OC)c1O ZINC000005741499 562934737 /nfs/dbraw/zinc/93/47/37/562934737.db2.gz UXAJBPQENPJRSE-PSUQPPDWSA-N 0 0 496.523 4.839 1 30 JJEFRN O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)N=C(NO)Nc2ccc(Cl)cc2)cc1 ZINC000006010145 562936325 /nfs/dbraw/zinc/93/63/25/562936325.db2.gz XXEWYKRGVJSEOT-UHFFFAOYSA-N 0 0 497.316 4.830 1 30 JJEFRN C=CC[C@@H]1C=C[C@@H](Oc2ccc(OC)cc2)[C@@H](COC(=O)c2ccc(Br)cc2)O1 ZINC000008019327 562938524 /nfs/dbraw/zinc/93/85/24/562938524.db2.gz PZKQQMDZZPWIHO-CEMLEFRQSA-N 0 0 459.336 4.962 1 30 JJEFRN CCOC(=O)c1cc(/N=C/c2ccc(/C=N/c3ccc(O)c(C(=O)OCC)c3)cc2)ccc1O ZINC000012403169 562959865 /nfs/dbraw/zinc/95/98/65/562959865.db2.gz DIJCJNZKUNXUNZ-DPCVLPDWSA-N 0 0 460.486 4.952 1 30 JJEFRN CC(C)(C)OC(=O)C[C@]1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1 ZINC000012726673 562960877 /nfs/dbraw/zinc/96/08/77/562960877.db2.gz HSPWNAAJZUIAIY-QHCPKHFHSA-N 0 0 453.336 4.987 3 30 JJEFRN COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc32)c(Cl)cc1C ZINC000013470115 562965344 /nfs/dbraw/zinc/96/53/44/562965344.db2.gz DCIXGXIYPVJPIL-UHFFFAOYSA-N 0 0 496.995 4.930 1 30 JJEFRN NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559232 562974764 /nfs/dbraw/zinc/97/47/64/562974764.db2.gz IROXUEHWMXXEAF-HXUWFJFHSA-N 0 0 473.385 4.501 1 30 JJEFRN NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559231 562974785 /nfs/dbraw/zinc/97/47/85/562974785.db2.gz IROXUEHWMXXEAF-FQEVSTJZSA-N 0 0 473.385 4.501 1 30 JJEFRN N#Cc1ccc(Cn2cncc2CN[C@H]2c3ccccc3CCN(Cc3ccccc3Cl)C2=O)cc1 ZINC000013589504 562977997 /nfs/dbraw/zinc/97/79/97/562977997.db2.gz OJUQOLIQROCOEZ-NDEPHWFRSA-N 0 0 496.014 4.872 1 30 JJEFRN N#Cc1ccc(Cn2cncc2CN[C@H]2c3ccccc3CCN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000013589508 562978052 /nfs/dbraw/zinc/97/80/52/562978052.db2.gz JUHFBGZNDZFVMC-NDEPHWFRSA-N 0 0 496.014 4.872 1 30 JJEFRN N#C[C@H](c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000013729149 562985055 /nfs/dbraw/zinc/98/50/55/562985055.db2.gz QPJUHAUBTBEASL-AREMUKBSSA-N 0 0 454.530 4.526 1 30 JJEFRN CN(C)c1ccc([C@@H](C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000013729170 562985070 /nfs/dbraw/zinc/98/50/70/562985070.db2.gz LHCQJDODYOVRNA-MUUNZHRXSA-N 0 0 452.602 4.684 1 30 JJEFRN CCCCC[C@@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000013782774 562992744 /nfs/dbraw/zinc/99/27/44/562992744.db2.gz YWBPWZSYDDPOBS-LOSJGSFVSA-N 0 0 491.632 4.554 1 30 JJEFRN COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCCC1 ZINC000013816710 562996522 /nfs/dbraw/zinc/99/65/22/562996522.db2.gz JLSPHXBIJPNTHG-AREMUKBSSA-N 0 0 483.586 4.501 3 30 JJEFRN CC(C)OCCCN1C=C2C(=CC(=O)[C@@](C)(OC(=O)C3CCCC3)C2=O)C=C1c1ccsc1 ZINC000013817890 562996948 /nfs/dbraw/zinc/99/69/48/562996948.db2.gz AKVBDRGMEIMICR-AREMUKBSSA-N 0 0 469.603 4.674 1 30 JJEFRN COc1cc2c(cc1C#Cc1cccnc1)ncc(C#N)c2Nc1cc(OC)c(OC)c(OC)c1 ZINC000014945480 563006583 /nfs/dbraw/zinc/00/65/83/563006583.db2.gz KGFORDNNCJDBDU-UHFFFAOYSA-N 0 0 466.497 4.679 1 30 JJEFRN COc1ccc(/C=C2\CSC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC ZINC000017254534 563013998 /nfs/dbraw/zinc/01/39/98/563013998.db2.gz ZMHGZRIEKXTPDW-JYFOCSDGSA-N 0 0 472.559 4.521 1 30 JJEFRN CC1=CC(=O)[C@H]2[C@@H](C)C(=O)[C@@H]3[C@](C)(CC(=O)[O-])[C@]4(C)CC[C@]56C[C@@H](C)C[C@H](C[N+]5=C4C[C@@]3(C)[C@@H]2C1)O6 ZINC000026650382 563032066 /nfs/dbraw/zinc/03/20/66/563032066.db2.gz AAQUYSIQYXGRBP-GXOKPTMUSA-O 0 0 496.668 4.643 1 30 JJEFRN CCOC(=O)C1=C(C)NC(C2CCC2)=C(C(=O)OCc2ccccc2)[C@@H]1C#Cc1ccccc1 ZINC000026935522 563037473 /nfs/dbraw/zinc/03/74/73/563037473.db2.gz MYCXJKBHFCZYIP-XMMPIXPASA-N 0 0 455.554 4.892 1 30 JJEFRN Cc1c(C[S@](=O)c2nc3cscc3[nH]2)nccc1OCC(F)(F)C(F)(F)C(F)(F)F ZINC000027519616 563044810 /nfs/dbraw/zinc/04/48/10/563044810.db2.gz CWKGGZFYHLURKH-SSEXGKCCSA-N 0 0 475.411 4.847 1 30 JJEFRN [NH2+]=C(NCCC[C@@H](Nc1ccnc2cc(Cl)ccc21)C(=O)[O-])Nc1ccnc2cc(Cl)ccc21 ZINC000027724408 563050356 /nfs/dbraw/zinc/05/03/56/563050356.db2.gz JQSSJZBPIMPNDL-HXUWFJFHSA-N 0 0 497.386 4.971 1 30 JJEFRN CC[C@@]12Cc3cc(OCC(=O)OC[C@H]4COC(C)(C)O4)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027983807 563053648 /nfs/dbraw/zinc/05/36/48/563053648.db2.gz QMICVNIAYITING-NPMXOYFQSA-N 0 0 469.361 4.766 1 30 JJEFRN O=C(C=NNc1ccc(Cl)nn1)NCCCCCCCNc1ccnc2cc(Cl)ccc21 ZINC000028380295 563062933 /nfs/dbraw/zinc/06/29/33/563062933.db2.gz RIFIRDWQYLANTK-RWPZCVJISA-N 0 0 474.396 4.908 1 30 JJEFRN CCCCCC[C@@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028460106 563064487 /nfs/dbraw/zinc/06/44/87/563064487.db2.gz BNBZNLVDUXYSIT-LJQANCHMSA-N 0 0 468.579 4.929 1 30 JJEFRN CC(C)(C)c1ccc(CN(O)C(=S)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1 ZINC000028465009 563064944 /nfs/dbraw/zinc/06/49/44/563064944.db2.gz NSYIRHNOLXPDTQ-UHFFFAOYSA-N 0 0 456.033 4.686 1 30 JJEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@](C)(O)C(=O)N4C(C)C)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000028572719 563071474 /nfs/dbraw/zinc/07/14/74/563071474.db2.gz FJFWCDMEWCQQSI-VPTUARMHSA-N 0 0 485.709 4.914 1 30 JJEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@](C)(O)C(=O)N4C(C)C)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000028572789 563071476 /nfs/dbraw/zinc/07/14/76/563071476.db2.gz FJFWCDMEWCQQSI-KQENOVQWSA-N 0 0 485.709 4.914 1 30 JJEFRN C/C(=N/OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccc2c(c1)OCO2 ZINC000028647275 563073551 /nfs/dbraw/zinc/07/35/51/563073551.db2.gz GPGDWIJAEZHEJN-NUJZUDFISA-N 0 0 467.428 4.596 1 30 JJEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cc(Cl)cc(Cl)c1 ZINC000028866373 563083734 /nfs/dbraw/zinc/08/37/34/563083734.db2.gz BMPBNQOBXMEIAX-HNNXBMFYSA-N 0 0 494.597 4.830 1 30 JJEFRN C[C@@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000029046066 563092409 /nfs/dbraw/zinc/09/24/09/563092409.db2.gz VWAWUVWQDWHGJP-GOSISDBHSA-N 0 0 457.330 4.567 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccccc2C)c1C3 ZINC000029126930 563095360 /nfs/dbraw/zinc/09/53/60/563095360.db2.gz SCFPGRKJYDQUDT-NVIKKKOISA-N 0 0 479.536 4.529 1 30 JJEFRN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CN(c2ccc(Cl)cc2)C(c2ccccc2)=N1 ZINC000029128294 563096118 /nfs/dbraw/zinc/09/61/18/563096118.db2.gz VIZMJIBBZIYUDR-OAQYLSRUSA-N 0 0 487.412 4.636 1 30 JJEFRN Cc1cc(COc2cccc([C@@]3(C(=O)N(C)Cc4ccccc4)C[C@H]3C(=O)NO)c2)c2ccccc2n1 ZINC000029134920 563098040 /nfs/dbraw/zinc/09/80/40/563098040.db2.gz HHOVOSIJHJQMCK-YZNIXAGQSA-N 0 0 495.579 4.544 1 30 JJEFRN C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)C/C=C1\[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000029390222 563101629 /nfs/dbraw/zinc/10/16/29/563101629.db2.gz QNCNCHBOPZBLDS-CIZKGAFZSA-N 0 0 462.583 4.842 1 30 JJEFRN N#Cc1ccc(CN(Cc2cc(-c3ccccc3Cl)on2)[C@H](Cc2ccccc2)C(N)=O)cc1 ZINC000029548692 563106103 /nfs/dbraw/zinc/10/61/03/563106103.db2.gz SUCXVOAFVKLBOG-RUZDIDTESA-N 0 0 470.960 4.965 1 30 JJEFRN C=CCOC(=O)NCCSc1nc2ccc(NC(=O)Cc3nc(C)sc3C)cc2s1 ZINC000035223626 563119388 /nfs/dbraw/zinc/11/93/88/563119388.db2.gz WRFBENVKLUDGLR-UHFFFAOYSA-N 0 0 462.622 4.555 1 30 JJEFRN CCCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)cc(OC)c3)cc2)C1=O ZINC000038159202 563133018 /nfs/dbraw/zinc/13/30/18/563133018.db2.gz HMHDUVBHKYXXJW-SANMLTNESA-N 0 0 466.622 4.943 1 30 JJEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000038749183 563135368 /nfs/dbraw/zinc/13/53/68/563135368.db2.gz YJXDGWUNRYLINJ-VJHOMVGDSA-N 0 0 482.573 4.561 1 30 JJEFRN CCCc1c(O)c(C(C)=O)ccc1OCCCOc1cccc(NC(=O)CCC(=O)OCC)c1C#N ZINC000040466758 563144294 /nfs/dbraw/zinc/14/42/94/563144294.db2.gz GAAALDLQRSEZGJ-UHFFFAOYSA-N 0 0 496.560 4.549 1 30 JJEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@H](c4ccc(F)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040564731 563145378 /nfs/dbraw/zinc/14/53/78/563145378.db2.gz UEMBUJBNQFFMJA-HFMWLSOKSA-N 0 0 456.554 4.863 1 30 JJEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@H](c4ccccc4OC)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040565130 563145497 /nfs/dbraw/zinc/14/54/97/563145497.db2.gz FLJJUUNTCCLOAK-VDFYBKOYSA-N 0 0 468.590 4.732 1 30 JJEFRN CCOC(=O)N1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000040565379 563145585 /nfs/dbraw/zinc/14/55/85/563145585.db2.gz BYOSIKMDURYRAH-UHFFFAOYSA-N 0 0 453.633 4.679 1 30 JJEFRN Cn1cncc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccc(C#N)cc3)c2o1)c1ccc(C#N)cc1 ZINC000040836689 563149112 /nfs/dbraw/zinc/14/91/12/563149112.db2.gz YBRQTVAZFOIBMQ-HHHXNRCGSA-N 0 0 475.464 4.769 1 30 JJEFRN C=CCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3cc(OC)cc(OC)c3)cc2)c1 ZINC000040861445 563150180 /nfs/dbraw/zinc/15/01/80/563150180.db2.gz GWKOZVRAMYYSJI-UHFFFAOYSA-N 0 0 491.569 4.733 1 30 JJEFRN CCOC(=O)CCC(C(=O)C=Cc1ccc(OC)c(OC)c1)C(=O)C=Cc1ccc(OC)c(OC)c1 ZINC000040934223 563157383 /nfs/dbraw/zinc/15/73/83/563157383.db2.gz ZWLKIADDNYHISK-INOXDZRUSA-N 0 0 496.556 4.545 1 30 JJEFRN C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2c4ccccc4cc4ccccc42)=NO3)[C@]2(C)C(=O)C=C[C@@]12O ZINC000043207420 563168870 /nfs/dbraw/zinc/16/88/70/563168870.db2.gz VILNHWWYONWLTK-OZHKFCEWSA-N 0 0 481.548 4.704 1 30 JJEFRN CCCCCCCOC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000043274149 563169104 /nfs/dbraw/zinc/16/91/04/563169104.db2.gz GGAPSJHYFLZPIE-OAQYLSRUSA-N 0 0 473.526 4.995 1 30 JJEFRN C[C@](C#N)(COc1cc(F)c(F)cc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000043606203 563170735 /nfs/dbraw/zinc/17/07/35/563170735.db2.gz SEZRGEINKOYBLL-KRWDZBQOSA-N 0 0 468.300 4.973 1 30 JJEFRN CCCCCCCC[NH2+]CCCNc1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1OC ZINC000044138088 563171802 /nfs/dbraw/zinc/17/18/02/563171802.db2.gz DVNXJBKEGLHTEU-UHFFFAOYSA-N 0 0 461.578 4.934 1 30 JJEFRN COc1ccc(/C(=N/Cc2cccc(F)c2)c2ccc(=O)n(Cc3cccc(F)c3)c2)c(O)c1 ZINC000045252876 563181937 /nfs/dbraw/zinc/18/19/37/563181937.db2.gz QJMKAOZPGPASNO-KDJFERLWSA-N 0 0 460.480 4.927 1 30 JJEFRN C=CCNC(=O)c1ccc2c(c1)N=C(C[C@H](C)c1ccccc1)N(CCCN1CCCC1=O)C2 ZINC000045322842 563188676 /nfs/dbraw/zinc/18/86/76/563188676.db2.gz SGUQLSWUOXPURT-NRFANRHFSA-N 0 0 458.606 4.654 1 30 JJEFRN COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1O ZINC000049036666 563199028 /nfs/dbraw/zinc/19/90/28/563199028.db2.gz GLFRJKSLIHWNGU-QHKWOANTSA-N 0 0 472.493 4.884 1 30 JJEFRN CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccc(Br)cc1Br ZINC000049783697 563203619 /nfs/dbraw/zinc/20/36/19/563203619.db2.gz OCWYIVQFLTUWKS-IBGZPJMESA-N 0 0 477.152 4.978 1 30 JJEFRN Cc1cc(C)cc(C(=O)O/N=C/c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)c1 ZINC000058523386 563206902 /nfs/dbraw/zinc/20/69/02/563206902.db2.gz VGENFQGOGUSMLM-UVHMKAGCSA-N 0 0 451.429 4.734 1 30 JJEFRN COc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)c3)c(=O)[nH]2)cc1 ZINC000058534160 563206935 /nfs/dbraw/zinc/20/69/35/563206935.db2.gz UTKPZWSWZNYVCD-MDWZMJQESA-N 0 0 486.524 4.763 1 30 JJEFRN CC1(C)O[C@H]1[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)[C@@H](O)O1 ZINC000095914150 560056033 /nfs/dbraw/zinc/05/60/33/560056033.db2.gz MGLJZVUEWDJWMY-WKYIBXFNSA-N 0 0 486.693 4.866 1 30 biogenic,in-vitro JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000003978332 560192496 /nfs/dbraw/zinc/19/24/96/560192496.db2.gz IVHWWYNBMIROCV-ZIMJWVBLSA-N 0 0 486.605 4.577 1 30 in-vitro JJEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000004175476 560197222 /nfs/dbraw/zinc/19/72/22/560197222.db2.gz IVHWWYNBMIROCV-XPKMYSGJSA-N 0 0 486.605 4.577 3 30 in-vitro JJEFRN N#CCc1cccc(-c2ccc(S(=O)(=O)CCOc3ccc4ccccc4c3C(=O)NO)cc2)c1 ZINC000000602695 562918489 /nfs/dbraw/zinc/91/84/89/562918489.db2.gz IGABAYLGZIHXFO-UHFFFAOYSA-N 0 0 486.549 4.545 1 30 JJEFRN Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1Cl)=NC2 ZINC000001550947 562921159 /nfs/dbraw/zinc/92/11/59/562921159.db2.gz WFQUXFDOFZFCRH-UHFFFAOYSA-N 0 0 498.011 4.973 1 30 JJEFRN C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O ZINC000001643071 562922201 /nfs/dbraw/zinc/92/22/01/562922201.db2.gz QKEDJCCCNZWOBS-IHPXXTKKSA-N 0 0 454.519 4.580 1 30 in-vivo JJEFRN O=c1c2cc(I)ccc2nc(-c2cccs2)n1/N=C/c1ccccc1 ZINC000001663582 562923222 /nfs/dbraw/zinc/92/32/22/562923222.db2.gz NGQLVJFUGVELDC-CIAFOILYSA-N 0 0 457.296 4.612 1 30 JJEFRN COc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2C#N)cc1Cl ZINC000003607081 562927418 /nfs/dbraw/zinc/92/74/18/562927418.db2.gz BXFNYZZUCCFYSD-UHFFFAOYSA-N 0 0 456.911 4.883 1 30 JJEFRN CCN(CC)P(O)(=C(NC(=O)OC)C(F)(F)C(F)(F)C(F)(F)C(F)F)N(CC)CC ZINC000008015350 562938378 /nfs/dbraw/zinc/93/83/78/562938378.db2.gz YCSSZVVFGWDXAN-LLVKDONJSA-N 0 0 479.349 4.716 1 30 JJEFRN COC(=O)c1ccc(OC)c(/N=C/c2ccc(/C=N/c3cc(C(=O)OC)ccc3OC)cc2)c1 ZINC000012403156 562959910 /nfs/dbraw/zinc/95/99/10/562959910.db2.gz LZLBWKRWKVEDAB-DPCVLPDWSA-N 0 0 460.486 4.778 1 30 JJEFRN CC(C)(C)OC(=O)C[C@@]1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1 ZINC000012726676 562960885 /nfs/dbraw/zinc/96/08/85/562960885.db2.gz HSPWNAAJZUIAIY-HSZRJFAPSA-N 0 0 453.336 4.987 3 30 JJEFRN COc1c2occc2c(OC)c(/C(C)=N/N=C(\C)c2c(O)c(OC)c3occc3c2OC)c1O ZINC000013560657 562975436 /nfs/dbraw/zinc/97/54/36/562975436.db2.gz RAXANPLZQVTGNF-KOZSXFMUSA-N 0 0 468.462 4.858 1 30 JJEFRN C=C1CCN([C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C(C)C)S(=O)(=O)c2ccccc21 ZINC000013659994 562982076 /nfs/dbraw/zinc/98/20/76/562982076.db2.gz JLGLNEWIPGELMT-NRFANRHFSA-N 0 0 467.418 4.742 3 30 JJEFRN N#C[C@@H](c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000013729146 562985064 /nfs/dbraw/zinc/98/50/64/562985064.db2.gz QPJUHAUBTBEASL-SANMLTNESA-N 0 0 454.530 4.526 1 30 JJEFRN CCCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC ZINC000013782763 562992664 /nfs/dbraw/zinc/99/26/64/562992664.db2.gz JSDNXNIANIQEHY-DQEYMECFSA-N 0 0 491.632 4.554 1 30 JJEFRN C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O ZINC000013817020 562996600 /nfs/dbraw/zinc/99/66/00/562996600.db2.gz XMUPAAIHKAIUSU-IVZQSRNASA-N 0 0 456.535 4.804 1 30 JJEFRN N#Cc1ncc2nc1OCCCCCOc1cc(OCc3ccccn3)c(Cl)cc1NC(=O)N2 ZINC000014958234 563008063 /nfs/dbraw/zinc/00/80/63/563008063.db2.gz HATHGVCRFIMWGC-UHFFFAOYSA-N 0 0 480.912 4.561 1 30 JJEFRN CC[C@H](C)[C@@H](Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO ZINC000026502099 563029188 /nfs/dbraw/zinc/02/91/88/563029188.db2.gz PIZSNAOJXUXHCN-JDORSLCVSA-N 0 0 477.392 4.534 1 30 JJEFRN CCOC(=O)C1=C(C)NC(C2CCC2)=C(C(=O)OCc2ccccc2)[C@H]1C#Cc1ccccc1 ZINC000026935526 563037459 /nfs/dbraw/zinc/03/74/59/563037459.db2.gz MYCXJKBHFCZYIP-DEOSSOPVSA-N 0 0 455.554 4.892 1 30 JJEFRN C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2 ZINC000027653139 563048806 /nfs/dbraw/zinc/04/88/06/563048806.db2.gz ZKIKAHJTOCTYNQ-SIGZJIRLSA-N 0 0 498.660 4.894 1 30 JJEFRN CCOc1cc2c(cc1OC(C)=O)/C(=N/OC)CC[C@H]1[C@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H]21 ZINC000028107601 563056333 /nfs/dbraw/zinc/05/63/33/563056333.db2.gz BYJPANILEZPUCK-ZVBSHZBVSA-N 0 0 457.567 4.997 1 30 JJEFRN N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@]4(O)C[C@@H]5OC[C@H](C4)O5)c3)cc2n1 ZINC000028252860 563059048 /nfs/dbraw/zinc/05/90/48/563059048.db2.gz GZOVJNIKHQXVIU-ZDJNHPEVSA-N 0 0 472.472 4.807 1 30 JJEFRN CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2ccc(C(F)(F)F)cc2)o1 ZINC000028572227 563071274 /nfs/dbraw/zinc/07/12/74/563071274.db2.gz VRNYUIQXEUJAKP-WGOQTCKBSA-N 0 0 451.426 4.571 1 30 JJEFRN C[C@@]1(c2cccc3ccccc32)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1C#N ZINC000028572813 563071428 /nfs/dbraw/zinc/07/14/28/563071428.db2.gz CMJUYLXTUMAMFB-MUUNZHRXSA-N 0 0 463.541 4.678 1 30 JJEFRN C[C@]1(c2cccc3ccccc32)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccccc1C#N ZINC000028572811 563071453 /nfs/dbraw/zinc/07/14/53/563071453.db2.gz CMJUYLXTUMAMFB-NDEPHWFRSA-N 0 0 463.541 4.678 1 30 JJEFRN N#Cc1ccc(Cn2cncc2[C@H](O)c2ccc3c(c2)c(-c2cccc(Cl)c2)cc2nnnn23)cc1 ZINC000028712108 563076766 /nfs/dbraw/zinc/07/67/66/563076766.db2.gz MPLPDZAVWNUZBT-HHHXNRCGSA-N 0 0 491.942 4.796 1 30 JJEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccnc3)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818230 563079967 /nfs/dbraw/zinc/07/99/67/563079967.db2.gz SREZEGRENRFSJE-AKOOALSVSA-N 0 0 494.635 4.819 1 30 JJEFRN N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Nc2ccccc2)cc1 ZINC000028827272 563083009 /nfs/dbraw/zinc/08/30/09/563083009.db2.gz UMNUNNPKLHIZRK-UHFFFAOYSA-N 0 0 465.561 4.733 1 30 JJEFRN COc1ccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1 ZINC000028953754 563088027 /nfs/dbraw/zinc/08/80/27/563088027.db2.gz SORRVACNJJPKKG-MHZLTWQESA-N 0 0 467.631 4.906 1 30 JJEFRN CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccc(F)cc4)n3C=C(O)NC(=N)N)cc2)cc1 ZINC000029039964 563091270 /nfs/dbraw/zinc/09/12/70/563091270.db2.gz FKMTUIBDSLQQEC-UHFFFAOYSA-N 0 0 470.504 4.756 1 30 JJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccccc2C)c1C3 ZINC000029126929 563095302 /nfs/dbraw/zinc/09/53/02/563095302.db2.gz SCFPGRKJYDQUDT-KALGSATCSA-N 0 0 479.536 4.529 1 30 JJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccccc2Cl)c1C3 ZINC000029127162 563095551 /nfs/dbraw/zinc/09/55/51/563095551.db2.gz FECHNUPKACCYKV-PDCLKMPQSA-N 0 0 499.954 4.874 1 30 JJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(C)cc2C)c1C3 ZINC000029127349 563095635 /nfs/dbraw/zinc/09/56/35/563095635.db2.gz VVOIZVHISXBYSX-JRYGGYIZSA-N 0 0 493.563 4.837 1 30 JJEFRN CCCCCCCCCCCCCCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1 ZINC000034799874 563115159 /nfs/dbraw/zinc/11/51/59/563115159.db2.gz HRNIVSOLWXFPBW-UHFFFAOYSA-N 0 0 472.648 4.824 1 30 JJEFRN C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cc(F)ccc2Cl)c(Cl)c1 ZINC000034802692 563116170 /nfs/dbraw/zinc/11/61/70/563116170.db2.gz ZIMAVVDCVUMUBP-VIFPVBQESA-N 0 0 471.341 4.917 1 30 JJEFRN COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(cc(C)n(-c4ccccc4)c2=O)O3)cc1 ZINC000036379229 563127460 /nfs/dbraw/zinc/12/74/60/563127460.db2.gz WGFWSISQYPZMQX-YTMVLYRLSA-N 0 0 462.505 4.934 1 30 JJEFRN CCCCCCCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2 ZINC000038152177 563132478 /nfs/dbraw/zinc/13/24/78/563132478.db2.gz WUBOCIWDWNLGTL-UHFFFAOYSA-N 0 0 481.552 4.906 1 30 JJEFRN CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1nc(-c2ccccc2)c[nH]1 ZINC000040394734 563138903 /nfs/dbraw/zinc/13/89/03/563138903.db2.gz OYPJEYZKKZABKM-QFIPXVFZSA-N 0 0 450.564 4.507 1 30 JJEFRN O=C(CCCCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)NO ZINC000040412749 563140970 /nfs/dbraw/zinc/14/09/70/563140970.db2.gz JLKJOXUOSGXKTK-AREMUKBSSA-N 0 0 493.648 4.531 1 30 JJEFRN N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(C(F)(F)F)cc4)c4ccccc43)CC2)nc1 ZINC000040431124 563143754 /nfs/dbraw/zinc/14/37/54/563143754.db2.gz HHXPOXSFJXKWIY-UHFFFAOYSA-N 0 0 474.490 4.833 1 30 JJEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccc(F)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040564734 563145391 /nfs/dbraw/zinc/14/53/91/563145391.db2.gz UEMBUJBNQFFMJA-VYLNTNCQSA-N 0 0 456.554 4.863 1 30 JJEFRN N#CC(CCSC(=S)N1CCN(C(=O)c2ccco2)CC1)(c1ccccc1)c1ccccc1 ZINC000040567327 563146031 /nfs/dbraw/zinc/14/60/31/563146031.db2.gz YHWHMHXXUXUOMV-UHFFFAOYSA-N 0 0 475.639 4.955 1 30 JJEFRN COc1cccc(-c2cc(C=O)cc3cc([C@@](O)(c4cncn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040848823 563149688 /nfs/dbraw/zinc/14/96/88/563149688.db2.gz NKHVWSYSXNBDDJ-NDEPHWFRSA-N 0 0 463.493 4.810 1 30 JJEFRN CC(C)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1C(=NC#N)Nc1cccc2[nH]ccc21 ZINC000040934774 563157540 /nfs/dbraw/zinc/15/75/40/563157540.db2.gz AIVGDFICOSXLFZ-JOCHJYFZSA-N 0 0 463.973 4.945 1 30 JJEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc([C@@H](C#N)N(C)C)nc1 ZINC000040949973 563159299 /nfs/dbraw/zinc/15/92/99/563159299.db2.gz HHXLKBZSNQNADJ-RUZDIDTESA-N 0 0 480.572 4.822 1 30 JJEFRN C=C(C)[C@H](O)[C@@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000042835769 563162790 /nfs/dbraw/zinc/16/27/90/563162790.db2.gz YVVPJOHKSHNHKP-CQRKACFZSA-N 0 0 488.709 4.585 1 30 JJEFRN C=C(C)[C@@H](O)[C@@H](O)/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000042835771 563162794 /nfs/dbraw/zinc/16/27/94/563162794.db2.gz YVVPJOHKSHNHKP-WTVCGUOSSA-N 0 0 488.709 4.585 1 30 JJEFRN Cc1ccc2c(cccc2NC(=NC#N)N2CCN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(C)C)n1 ZINC000043119215 563167285 /nfs/dbraw/zinc/16/72/85/563167285.db2.gz ZSAPUKPTEUNVQN-DEOSSOPVSA-N 0 0 474.996 4.737 1 30 JJEFRN CCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043871779 563171258 /nfs/dbraw/zinc/17/12/58/563171258.db2.gz FGHXZNZJSPIDGC-JOCHJYFZSA-O 0 0 481.635 4.659 1 30 JJEFRN CCCCCCCCCCCCCCCC(=O)NC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043967772 563171475 /nfs/dbraw/zinc/17/14/75/563171475.db2.gz FTNRDGGWZSBGKV-HSZRJFAPSA-O 0 0 495.662 4.785 1 30 JJEFRN Cc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)c1cccc(Cl)c1 ZINC000045284788 563183684 /nfs/dbraw/zinc/18/36/84/563183684.db2.gz IKGYQEIDKCVBBK-QHCPKHFHSA-N 0 0 457.917 4.705 1 30 JJEFRN COc1ccc(/C(=N/Cc2ccccc2F)c2ccc(=O)n(Cc3ccccc3F)c2)c(O)c1 ZINC000045322219 563188440 /nfs/dbraw/zinc/18/84/40/563188440.db2.gz RIIDMICEFKXZFF-KDJFERLWSA-N 0 0 460.480 4.927 1 30 JJEFRN CC#C[C@@](C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc21 ZINC000045351379 563191832 /nfs/dbraw/zinc/19/18/32/563191832.db2.gz JTUTYCXDHXWMBP-MUUNZHRXSA-N 0 0 465.509 4.923 1 30 JJEFRN C=CCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049034599 563198435 /nfs/dbraw/zinc/19/84/35/563198435.db2.gz GKJXGTUYSYXWBQ-HSZRJFAPSA-N 0 0 452.558 4.965 1 30 JJEFRN N#Cc1ccccc1/C=C\C(=O)N1CC[C@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049048881 563199736 /nfs/dbraw/zinc/19/97/36/563199736.db2.gz FTJYPFRYLYIRQA-AONDSOHSSA-N 0 0 472.539 4.747 1 30 JJEFRN CN1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@@](O)(C#CC(C)(C)I)[C@@]3(C)CC[C@@H]12 ZINC000049051245 563199967 /nfs/dbraw/zinc/19/99/67/563199967.db2.gz FCHVDEYEOAGANP-BFUQEHHDSA-N 0 0 497.461 4.798 1 30 JJEFRN N#Cc1ccccc1/C=C/C(=O)N1CC[C@@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049068300 563200943 /nfs/dbraw/zinc/20/09/43/563200943.db2.gz FTJYPFRYLYIRQA-LPAPZVOBSA-N 0 0 472.539 4.747 1 30 JJEFRN O=C(Nc1cccnc1)N1CC(C#CCc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)C1 ZINC000049089889 563202078 /nfs/dbraw/zinc/20/20/78/563202078.db2.gz HHHJHLKVQGHUPI-UHFFFAOYSA-N 0 0 452.436 4.998 1 30 JJEFRN C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]1O ZINC000049872142 563204450 /nfs/dbraw/zinc/20/44/50/563204450.db2.gz MOOCYTZVPSLJPZ-IDYXLRCJSA-N 0 0 478.670 4.925 1 30 JJEFRN CN(CC[NH+](C)C)c1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053312934 563205809 /nfs/dbraw/zinc/20/58/09/563205809.db2.gz UYGVYXOUEMQEKH-UHFFFAOYSA-N 0 0 499.546 4.975 1 30 JJEFRN C[C@]12C[C@@]3(OC1=O)C1=CC(=O)[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@]1(C)CC[C@@]3(C)C[C@@H]2O ZINC000100783346 571839540 /nfs/dbraw/zinc/83/95/40/571839540.db2.gz PTBIPWZVPOYGSK-YUHSLKAOSA-N 0 0 484.677 4.978 1 30 endogenous,in-man JJEFRN CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCC[C@@H]2C1=O ZINC000100781600 581099173 /nfs/dbraw/zinc/09/91/73/581099173.db2.gz GEJAIAYRQKUFAQ-BHIFYINESA-N 0 0 466.559 4.780 1 30 JJEFRN C=C1[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@](C)(O)[C@H](C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@H]12 ZINC000095911494 560058140 /nfs/dbraw/zinc/05/81/40/560058140.db2.gz VWJSNOPYPVUARG-BVIULOFUSA-N 0 0 486.693 4.794 1 30 biogenic,in-vitro JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000003978111 560191988 /nfs/dbraw/zinc/19/19/88/560191988.db2.gz ROWFSYNHZPRCKO-KYNHLTIZSA-N 0 0 484.589 4.785 3 30 in-vitro JJEFRN COc1ccc(CCN(C)C(=O)C[C@@](C#N)(c2ccccc2)c2ccc(OC)c(OC)c2)cc1OC ZINC000001653405 562922525 /nfs/dbraw/zinc/92/25/25/562922525.db2.gz PRLDFVDPGIRSKK-GDLZYMKVSA-N 0 0 488.584 4.622 1 30 JJEFRN COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@@](N)(c4cncn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000003820261 562929208 /nfs/dbraw/zinc/92/92/08/562929208.db2.gz MWUKOHOBDTWNMQ-MHZLTWQESA-N 0 0 479.496 4.872 1 30 JJEFRN Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)c2ccccc21 ZINC000004238397 562932896 /nfs/dbraw/zinc/93/28/96/562932896.db2.gz FUUYZINZISLCQQ-UHFFFAOYSA-N 0 0 456.893 4.705 1 30 JJEFRN C[C@H](CCc1nc(C#N)c(N)o1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000005832382 562935176 /nfs/dbraw/zinc/93/51/76/562935176.db2.gz PEOWSKIBKZKDAY-UGKFTOLWSA-N 0 0 455.643 4.688 1 30 JJEFRN C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@]12C ZINC000008674138 562950507 /nfs/dbraw/zinc/95/05/07/562950507.db2.gz YNMYHRYTRCKSMI-AQNGKDITSA-N 0 0 470.562 4.562 1 30 JJEFRN CCOC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OCC)c(O)c3)cc2)cc1O ZINC000012403167 562959877 /nfs/dbraw/zinc/95/98/77/562959877.db2.gz QXMZLWFAGDVTJK-DPCVLPDWSA-N 0 0 460.486 4.952 1 30 JJEFRN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nc7ccccc7c(=O)n6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000013448434 562964444 /nfs/dbraw/zinc/96/44/44/562964444.db2.gz VHQMKHZWPNFWGE-ZTKUAPLSSA-N 0 0 467.613 4.564 1 30 JJEFRN COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc32)c(C)cc1C ZINC000013470114 562965300 /nfs/dbraw/zinc/96/53/00/562965300.db2.gz HMQAQKDHRMARNF-UHFFFAOYSA-N 0 0 476.577 4.585 1 30 JJEFRN Cn1cncc1[C@](O)(C#Cc1cccc(N)c1)c1ccc(C#N)c(-c2cccc3ccccc32)c1 ZINC000013488745 562968307 /nfs/dbraw/zinc/96/83/07/562968307.db2.gz ZPHPMNJCCXXCGX-PMERELPUSA-N 0 0 454.533 4.982 1 30 JJEFRN CC[C@@]1(c2cccc(Oc3cc([C@](C)(O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523549 562971272 /nfs/dbraw/zinc/97/12/72/562971272.db2.gz ZCCICPFBBPENMT-NSOVKSMOSA-N 0 0 472.589 4.630 1 30 JJEFRN Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1 ZINC000013554087 562973561 /nfs/dbraw/zinc/97/35/61/562973561.db2.gz ITOOXSJDSBTQNY-MUUNZHRXSA-N 0 0 473.492 4.778 1 30 JJEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1 ZINC000013554086 562973581 /nfs/dbraw/zinc/97/35/81/562973581.db2.gz ITOOXSJDSBTQNY-NDEPHWFRSA-N 0 0 473.492 4.778 1 30 JJEFRN CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1Cl ZINC000013587325 562977043 /nfs/dbraw/zinc/97/70/43/562977043.db2.gz JWTQCBIRFQQGLI-UHFFFAOYSA-N 0 0 466.925 4.770 1 30 JJEFRN N#Cc1ccc(Cn2cncc2CN[C@H]2c3ccccc3CCN(c3cc(F)cc(F)c3)C2=O)cc1 ZINC000013589514 562978037 /nfs/dbraw/zinc/97/80/37/562978037.db2.gz FMCXNNUWGSIOLI-MHZLTWQESA-N 0 0 483.522 4.501 1 30 JJEFRN CC(C)(C)c1ccc(C(C)(C)NC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 ZINC000013672853 562982787 /nfs/dbraw/zinc/98/27/87/562982787.db2.gz IKRMJUBZEHWECM-UHFFFAOYSA-N 0 0 451.633 4.805 1 30 JJEFRN C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CC3CC3)C=C2C1=O ZINC000013687456 562984499 /nfs/dbraw/zinc/98/44/99/562984499.db2.gz NKPJQYFUEILXQK-SSEXGKCCSA-N 0 0 478.548 4.522 3 30 JJEFRN C/C(=N\OCCN1CCOCC1)c1ccc(Sc2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1 ZINC000013743625 562987731 /nfs/dbraw/zinc/98/77/31/562987731.db2.gz RRYQGLOROMFPTP-HWEDYNCSSA-N 0 0 476.664 4.970 1 30 JJEFRN CC(C)(C)C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2cccc(C#N)c2)C1=O ZINC000013760932 562989725 /nfs/dbraw/zinc/98/97/25/562989725.db2.gz RHZVVYWSSBHZQF-AREMUKBSSA-N 0 0 493.567 4.505 1 30 JJEFRN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@@](=O)c2ccccc2)c(Cl)c1 ZINC000013761126 562989773 /nfs/dbraw/zinc/98/97/73/562989773.db2.gz UYKAAMQABIZOIG-JGCGQSQUSA-N 0 0 461.974 4.691 1 30 JJEFRN C=CC1=C2C=C(C3CC3)N(c3ccc(OC)cc3)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O ZINC000013817797 562996938 /nfs/dbraw/zinc/99/69/38/562996938.db2.gz IAPGKVDUIMQERQ-MHZLTWQESA-N 0 0 457.482 4.536 1 30 JJEFRN C=C1CCN([C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21 ZINC000013830737 562999261 /nfs/dbraw/zinc/99/92/61/562999261.db2.gz NDJFUUJOGXXCTD-XMMPIXPASA-N 0 0 481.017 4.675 1 30 JJEFRN CCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nn[nH]n3)c2)cc1Cc1nn[nH]n1 ZINC000014277071 563005754 /nfs/dbraw/zinc/00/57/54/563005754.db2.gz ULAUZSVELJRWCA-UHFFFAOYSA-N 0 0 488.596 4.721 1 30 JJEFRN C[C@]12CC[C@@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000026401291 563027552 /nfs/dbraw/zinc/02/75/52/563027552.db2.gz FMINZTNMQYSSFY-DZXCMTLUSA-N 0 0 450.667 4.986 1 30 JJEFRN Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5ccccc5)ccc4[nH]1)C3=CC2=O ZINC000027655971 563049142 /nfs/dbraw/zinc/04/91/42/563049142.db2.gz MGFNSHYTBNIEQC-WRHNGFHOSA-N 0 0 462.509 4.551 1 30 JJEFRN CCCNC(=O)N(O)[C@@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028090553 563055588 /nfs/dbraw/zinc/05/55/88/563055588.db2.gz JXEOEDBENBQXNY-KRWDZBQOSA-N 0 0 452.942 4.752 1 30 JJEFRN COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)ccc32)cc(OC)c1OC ZINC000028330620 563059528 /nfs/dbraw/zinc/05/95/28/563059528.db2.gz OQJHEVGFHYUCGS-SNAWJCMRSA-N 0 0 454.486 4.680 1 30 JJEFRN Cn1cncc1[C@@H](OCc1cn(CC#N)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028374686 563062586 /nfs/dbraw/zinc/06/25/86/563062586.db2.gz HOZRKIFTGIPXPR-SANMLTNESA-N 0 0 469.932 4.604 1 30 JJEFRN CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2cc(F)c(Cl)cc2Cl)o1 ZINC000028572650 563071432 /nfs/dbraw/zinc/07/14/32/563071432.db2.gz OJATYSILOQHVQP-PCLIKHOPSA-N 0 0 470.309 4.998 1 30 JJEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)N2C(C)C)C[C@@H](O)C[C@@H]1O ZINC000028572791 563071452 /nfs/dbraw/zinc/07/14/52/563071452.db2.gz FJFWCDMEWCQQSI-HXXDJUMMSA-N 0 0 485.709 4.914 1 30 JJEFRN CC(C)[C@H](NC(=O)c1cccc(/N=N/c2ccccc2)c1)C(=O)N[C@H](C=O)Cc1ccccc1 ZINC000028651929 563073939 /nfs/dbraw/zinc/07/39/39/563073939.db2.gz WFAOKGOTVZSUOV-GYLQMTOVSA-N 0 0 456.546 4.783 1 30 JJEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccncc3)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028818248 563080125 /nfs/dbraw/zinc/08/01/25/563080125.db2.gz AAKKTJVHZGBWLJ-AKOOALSVSA-N 0 0 494.635 4.819 1 30 JJEFRN O=C(/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1)Nc1ccc([N+](=O)[O-])cc1 ZINC000028865288 563083650 /nfs/dbraw/zinc/08/36/50/563083650.db2.gz RPYHIXYMXPRNOP-PVZJMEAYSA-N 0 0 493.519 4.668 1 30 JJEFRN CC(=O)c1ccc(NC(=O)C=CC(=O)N2CC(=Cc3ccccc3)C(=O)C(=Cc3ccccc3)C2)cc1 ZINC000028865299 563083690 /nfs/dbraw/zinc/08/36/90/563083690.db2.gz OBWCGNSJRHEEPI-AMZOLZMWSA-N 0 0 490.559 4.962 1 30 JJEFRN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc(N(C)C)cc2)OC1=O ZINC000028874050 563084325 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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(OC(C)(C)C)cc1 ZINC000014972153 563009891 /nfs/dbraw/zinc/00/98/91/563009891.db2.gz JCLZMEGDTZWDMD-UPVQGACJSA-N 0 0 465.594 4.756 1 30 JJEFRN CN(C)C(=O)Oc1ccc2c(c1)oc(=O)c(Cc1ccccc1)c2C[C@@H](O)c1ccc(C#N)cc1 ZINC000026493463 563028606 /nfs/dbraw/zinc/02/86/06/563028606.db2.gz ZBRHVSXKZUOMJW-RUZDIDTESA-N 0 0 468.509 4.592 1 30 JJEFRN COc1cc([C@@H]2c3cc4c(cc3CC(=CN=Nc3ccccc3)[C@H]2CO)OCO4)cc(OC)c1OC ZINC000026495279 563028688 /nfs/dbraw/zinc/02/86/88/563028688.db2.gz CBKXAYQSYWEWQP-BNIPZOMRSA-N 0 0 488.540 4.676 1 30 JJEFRN O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000027323238 563042907 /nfs/dbraw/zinc/04/29/07/563042907.db2.gz LMYMQBJWBYFZNO-HAVVHWLPSA-N 0 0 456.567 4.737 1 30 JJEFRN Clc1ccc([C@@H](Cn2ccnc2)O/N=C/c2ccc(OCCN3CCOCC3)cc2)c(Cl)c1 ZINC000027551059 563046027 /nfs/dbraw/zinc/04/60/27/563046027.db2.gz PQRODDVLDCNIHF-SWOYFSSUSA-N 0 0 489.403 4.693 1 30 JJEFRN CC(C)c1ccccc1SC1=C([O-])C[C@](CCC(=O)N2CC[NH2+]CC2)(c2ccccc2)OC1=O ZINC000027850880 563051894 /nfs/dbraw/zinc/05/18/94/563051894.db2.gz IMOXXXULIJPOOD-HHHXNRCGSA-N 0 0 480.630 4.726 1 30 JJEFRN COc1ccc(-n2nc(C#C[C@H](C)N(O)C(=O)c3cccnc3)cc2-c2ccc(C)cc2)cc1 ZINC000028101559 563056071 /nfs/dbraw/zinc/05/60/71/563056071.db2.gz CUUSTGBVBGDOHQ-FQEVSTJZSA-N 0 0 452.514 4.523 1 30 JJEFRN CN(/N=C/C(=O)NCCCCCCCNc1ccnc2cc(Cl)ccc21)c1ncccc1[N+](=O)[O-] ZINC000028376099 563062743 /nfs/dbraw/zinc/06/27/43/563062743.db2.gz AIDNMUXRACJKRG-OCSSWDANSA-N 0 0 497.987 4.792 1 30 JJEFRN COc1ccc(C(=O)/C=C/c2cc(-c3cccc(CO)c3)ccc2N2CCN(C)CC2)c(F)c1 ZINC000028471510 563065422 /nfs/dbraw/zinc/06/54/22/563065422.db2.gz XQBALLMJIULXGO-YRNVUSSQSA-N 0 0 460.549 4.642 1 30 JJEFRN N#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)cc1 ZINC000028564736 563069197 /nfs/dbraw/zinc/06/91/97/563069197.db2.gz FBAPTBLKAIFWHJ-UHFFFAOYSA-N 0 0 494.505 4.867 1 30 JJEFRN COC(=O)c1cccc(C2(C#N)CCC(CNc3ncccc3NC(=O)CC(F)(F)F)CC2)c1 ZINC000028818997 563080323 /nfs/dbraw/zinc/08/03/23/563080323.db2.gz IOLUJZGVPDEYNM-UHFFFAOYSA-N 0 0 474.483 4.823 1 30 JJEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000028866439 563083743 /nfs/dbraw/zinc/08/37/43/563083743.db2.gz RDYVNHCZIOVQOV-HNNXBMFYSA-N 0 0 493.704 4.542 1 30 JJEFRN O=C(/C=C/c1cccc(OC[C@H](O)CN2CCN(c3ccccc3Cl)CC2)c1)c1ccccc1 ZINC000028891009 563085096 /nfs/dbraw/zinc/08/50/96/563085096.db2.gz LUNXUSDVJBVUPA-XIQMRYHBSA-N 0 0 477.004 4.798 1 30 JJEFRN COCC(=O)Nc1cccc2c1Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2 ZINC000028896768 563085702 /nfs/dbraw/zinc/08/57/02/563085702.db2.gz ZKHOXOSYKYODTH-UHFFFAOYSA-N 0 0 455.539 4.725 1 30 JJEFRN COc1ccc(C[C@@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1 ZINC000028953753 563088009 /nfs/dbraw/zinc/08/80/09/563088009.db2.gz SORRVACNJJPKKG-HHHXNRCGSA-N 0 0 467.631 4.906 1 30 JJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(C)cc2)c1C3 ZINC000029126931 563095352 /nfs/dbraw/zinc/09/53/52/563095352.db2.gz XPFHIIVICHGEGP-KALGSATCSA-N 0 0 479.536 4.529 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(Cl)cc2)c1C3 ZINC000029127459 563095771 /nfs/dbraw/zinc/09/57/71/563095771.db2.gz SBHUKVIQBNLYPV-MRHNGCOYSA-N 0 0 499.954 4.874 1 30 JJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2cc(C)cc(C)c2)c1C3 ZINC000029127500 563095802 /nfs/dbraw/zinc/09/58/02/563095802.db2.gz WVRAMAJLISHIFL-JRYGGYIZSA-N 0 0 493.563 4.837 1 30 JJEFRN CCOC(=O)C1=C(C)NC(=CC(=O)c2ccccc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000029399601 563102432 /nfs/dbraw/zinc/10/24/32/563102432.db2.gz XLXIMNJSHUIXSQ-SRUDAFDISA-N 0 0 478.501 4.905 1 30 JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000031554749 563108421 /nfs/dbraw/zinc/10/84/21/563108421.db2.gz ROWFSYNHZPRCKO-BHAPSIHVSA-N 0 0 484.589 4.785 1 30 JJEFRN CCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1 ZINC000034131286 563112176 /nfs/dbraw/zinc/11/21/76/563112176.db2.gz QSCPEPZGIRWOPS-GOTSBHOMSA-N 0 0 452.576 4.517 3 30 JJEFRN C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCCO)c1 ZINC000034246327 563112736 /nfs/dbraw/zinc/11/27/36/563112736.db2.gz AMLKCBXPVBOXAU-UHFFFAOYSA-N 0 0 468.553 4.618 1 30 JJEFRN O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccc(F)cc1F ZINC000034356641 563113280 /nfs/dbraw/zinc/11/32/80/563113280.db2.gz NFXMTXDIZMQSEC-UHFFFAOYSA-N 0 0 459.496 4.641 1 30 JJEFRN CCCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000034801741 563115615 /nfs/dbraw/zinc/11/56/15/563115615.db2.gz VWVNHRHZTZJGIS-IFMALSPDSA-N 0 0 455.684 4.866 1 30 JJEFRN C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(C(F)(F)F)c2Cl)cc1 ZINC000034802698 563116138 /nfs/dbraw/zinc/11/61/38/563116138.db2.gz HIXSTXVWHMDJCP-JTQLQIEISA-N 0 0 486.903 4.731 1 30 JJEFRN C[C@@]1(c2cccc3ccccc32)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(C#N)c1 ZINC000036330406 563126030 /nfs/dbraw/zinc/12/60/30/563126030.db2.gz QRBLNORQTYKILD-MUUNZHRXSA-N 0 0 463.541 4.678 1 30 in-vitro JJEFRN C#CCN1c2cccc(Br)c2[C@@]2(O[C@H](COc3ccccc3)CC3=CCC[C@@H]32)C1=O ZINC000038142353 563131364 /nfs/dbraw/zinc/13/13/64/563131364.db2.gz YUMHUODANKXOKJ-ZYLNGJIFSA-N 0 0 464.359 4.829 1 30 JJEFRN CCCCCCCN1C(=O)[C@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)N(C)C(=O)[C@@H]1C ZINC000038159193 563132991 /nfs/dbraw/zinc/13/29/91/563132991.db2.gz CJJTWLZNHTUYBS-RDPSFJRHSA-N 0 0 496.648 4.950 1 30 JJEFRN C=CCOC(=O)N1c2ccc(OCCCO[C@@H]3CCCCO3)cc2C[C@H]1[C@@H](CC=C)OC(C)=O ZINC000040379577 563137297 /nfs/dbraw/zinc/13/72/97/563137297.db2.gz PSNDJVMVKDYCCN-ISJGIBHGSA-N 0 0 473.566 4.560 1 30 JJEFRN COC(=O)[C@@]1(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)[C@@H](O)[C@@H](O)C=C(C)C)CC(=O)C=CC1=O ZINC000040423017 563142149 /nfs/dbraw/zinc/14/21/49/563142149.db2.gz JRWWQINKMAMEOS-JSQSFESHSA-N 0 0 472.622 4.721 1 30 JJEFRN C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4C[C@@](C)(O)C(=O)N4C(C)C)CC[C@H]23)C[C@@H](O)C[C@@H]1O ZINC000040764111 563148110 /nfs/dbraw/zinc/14/81/10/563148110.db2.gz FJFWCDMEWCQQSI-FAKXOXJDSA-N 0 0 485.709 4.914 1 30 JJEFRN Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000040916579 563155679 /nfs/dbraw/zinc/15/56/79/563155679.db2.gz HIRRHXZKTMZOHN-PKNBQFBNSA-N 0 0 452.518 4.721 1 30 JJEFRN Cc1ccccc1NC(=NC#N)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000040934236 563157371 /nfs/dbraw/zinc/15/73/71/563157371.db2.gz PYCOWBKIEGQYCZ-DEOSSOPVSA-N 0 0 494.020 4.645 1 30 JJEFRN CC(C)(C)Oc1ccc(C[C@@H]2C(=O)Nc3ccccc3N2Cc2ccc(C(=O)NO)cc2)cc1 ZINC000040935243 563157650 /nfs/dbraw/zinc/15/76/50/563157650.db2.gz FVHMNGNXRLURJL-XMMPIXPASA-N 0 0 459.546 4.553 1 30 JJEFRN N#Cc1nc2c(ncn2CCCO)c(NCc2cccc(-c3ccc(Cl)c(Cl)c3)c2)n1 ZINC000040954628 563160537 /nfs/dbraw/zinc/16/05/37/563160537.db2.gz XDKICXYZMQHSCW-UHFFFAOYSA-N 0 0 453.333 4.666 1 30 JJEFRN CCCCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCCC ZINC000043524312 563170296 /nfs/dbraw/zinc/17/02/96/563170296.db2.gz HMBFYEZHTBXLSC-FQEVSTJZSA-N 0 0 494.629 4.702 1 30 JJEFRN COc1cc2ncnc(NCc3ccc(Cl)c(F)c3)c2cc1OCCCCCCC(=O)NO ZINC000045356765 563192520 /nfs/dbraw/zinc/19/25/20/563192520.db2.gz NEZCKIVFZVYNMQ-UHFFFAOYSA-N 0 0 476.936 4.878 1 30 JJEFRN N#Cc1ccccc1/C=C/C(=O)N1CC[C@@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@H](F)C1 ZINC000049068294 563200958 /nfs/dbraw/zinc/20/09/58/563200958.db2.gz FTJYPFRYLYIRQA-NLSPWGSASA-N 0 0 472.539 4.747 1 30 JJEFRN C/C(=N\NC(=S)Nc1ccc(I)cc1)c1ccc(Br)cc1 ZINC000049073145 563201496 /nfs/dbraw/zinc/20/14/96/563201496.db2.gz HJUAXONORQEWDL-VXLYETTFSA-N 0 0 474.165 4.764 1 30 JJEFRN CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1 ZINC000053186491 563205200 /nfs/dbraw/zinc/20/52/00/563205200.db2.gz KRDCKLXYBSFBNW-VWLOTQADSA-N 0 0 455.606 4.828 1 30 JJEFRN N#Cc1cccc(N2C(=O)C3(CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)[C@H]2c2ccccn2)c1 ZINC000058599385 563208329 /nfs/dbraw/zinc/20/83/29/563208329.db2.gz HFAPBMCMVMGMST-HSZRJFAPSA-N 0 0 473.483 4.634 1 30 JJEFRN N#CNC(=NCCCCCCC(=O)N(Cc1ccccc1)OC1CCCCC1)Nc1ccncc1 ZINC000059181773 563208871 /nfs/dbraw/zinc/20/88/71/563208871.db2.gz AMJCSOKUOYOFMD-UHFFFAOYSA-N 0 0 476.625 4.973 1 30 JJEFRN CO[C@]12C=C3C(=O)c4c(O)cc5c(c4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O)C(C)(C)[C@@H](C)O5 ZINC000095915103 291544424 /nfs/dbraw/zinc/54/44/24/291544424.db2.gz SUWIPAHXRGKUCP-RNNWTJEASA-N 0 0 494.584 4.583 1 30 biogenic,in-vitro JJEFRN CC(=O)c1ccc(-c2ccc(C=NN=c3nc(N4CCCCC4)[nH]c(N4CCCCC4)n3)o2)cc1 ZINC000033507965 518295228 /nfs/dbraw/zinc/29/52/28/518295228.db2.gz DHXLPIDUHUEHRD-OVVQPSECSA-N 0 0 473.581 4.761 1 30 JJEFRN CCOC(=O)c1ccc(/N=C2/S/C(=C/c3cc(Br)ccc3O)C(=O)N2C)cc1 ZINC000033293881 521462030 /nfs/dbraw/zinc/46/20/30/521462030.db2.gz VKROUOVGDWVKDL-SYFXMVHNSA-N 0 0 461.337 4.565 1 30 JJEFRN C=C1[C@H]2[C@@H](OC(=O)[C@@H](C)CC)C(=O)[C@@H]([C@H](C)OC(C)=O)[C@@H]2[C@@H](C(C)C)C[C@@H]1OC(=O)/C=C(\C)CC ZINC000085529952 560073614 /nfs/dbraw/zinc/07/36/14/560073614.db2.gz BYRCJNYNONDTTJ-FSFGAJMSSA-N 0 0 490.637 4.827 1 30 biogenic,in-vitro JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000003978247 560192282 /nfs/dbraw/zinc/19/22/82/560192282.db2.gz MMQONYKUNYFDEI-HKALQZIOSA-N 0 0 484.589 4.785 1 30 in-vitro JJEFRN C#CCN(Cc1ccc2nc(-c3ccccc3)c(N)nc2c1)c1cc(OC)c(OC)c(OC)c1 ZINC000001635251 562921976 /nfs/dbraw/zinc/92/19/76/562921976.db2.gz WHVVHMOMXBKAGA-UHFFFAOYSA-N 0 0 454.530 4.545 1 30 JJEFRN COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1 ZINC000004238844 562932965 /nfs/dbraw/zinc/93/29/65/562932965.db2.gz PZOGYHKCTRLYBU-UHFFFAOYSA-N 0 0 491.507 4.583 1 30 aggregator JJEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC[C@H](O)C(C)(C)[N+](=O)[O-])C[C@@H](O)C[C@@H]1O ZINC000004394150 562933315 /nfs/dbraw/zinc/93/33/15/562933315.db2.gz UFVJSMFUFKQHTE-NABJBPAWSA-N 0 0 461.643 4.960 1 30 JJEFRN COC1=CC(=Nc2c(Cl)cc(Cl)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)C=C(OC)C1=O ZINC000005811300 562934972 /nfs/dbraw/zinc/93/49/72/562934972.db2.gz RFKIVMQNVBCMJM-UHFFFAOYSA-N 0 0 477.256 4.837 1 30 JJEFRN C[C@H](CCc1nc(C#N)c(N)o1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000005832372 562935215 /nfs/dbraw/zinc/93/52/15/562935215.db2.gz PEOWSKIBKZKDAY-RVKPHXOISA-N 0 0 455.643 4.688 1 30 JJEFRN C=CCOC(=O)N[C@H](C(C(=O)OC)=C(C)NCc1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000008674030 562950430 /nfs/dbraw/zinc/95/04/30/562950430.db2.gz SMASKHZQNNRZEV-LDETYFQJSA-N 0 0 462.468 4.896 1 30 JJEFRN C=CCOC(=O)C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000012482648 562960271 /nfs/dbraw/zinc/96/02/71/562960271.db2.gz YPDFYJGMGKLULJ-SIKLNZKXSA-N 0 0 459.336 4.601 3 30 JJEFRN COc1ccc(-c2c(C#N)c(NC(=S)NC(=O)c3ccccc3)nc3c2CCCC3)cc1OC ZINC000013002330 562961107 /nfs/dbraw/zinc/96/11/07/562961107.db2.gz SIGKLNVIHCJFFP-UHFFFAOYSA-N 0 0 472.570 4.643 1 30 JJEFRN COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc32)c1 ZINC000013470112 562965310 /nfs/dbraw/zinc/96/53/10/562965310.db2.gz GJTWFSFZLIOXFD-UHFFFAOYSA-N 0 0 482.968 4.622 1 30 JJEFRN Cn1cncc1[C@](O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc32)c1 ZINC000013488751 562968313 /nfs/dbraw/zinc/96/83/13/562968313.db2.gz OCGBVMDVBLYKEO-PMERELPUSA-N 0 0 465.516 4.666 1 30 JJEFRN C[C@@H](Nc1nccc(Cl)c1NC(=O)CC#N)c1ccc(-c2cccc(F)c2-c2nnnn2C)cc1 ZINC000013586350 562976645 /nfs/dbraw/zinc/97/66/45/562976645.db2.gz LDODQIRPEQMWDH-CQSZACIVSA-N 0 0 490.930 4.757 1 30 JJEFRN C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(Br)c3)C(=O)CCC2)cc1 ZINC000013587294 562977019 /nfs/dbraw/zinc/97/70/19/562977019.db2.gz WBENKWAUWAAIPF-OAHLLOKOSA-N 0 0 466.379 4.971 1 30 JJEFRN Cn1cncc1[C@@H](OCc1c(-c2cc(F)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587371 562977135 /nfs/dbraw/zinc/97/71/35/562977135.db2.gz YHZAWDJTCMTRQA-VWLOTQADSA-N 0 0 487.922 4.628 1 30 JJEFRN CC1(C)Oc2ccc(C(=O)Cc3ccccc3)cc2[C@@H](NC(=NC#N)Nc2ccc(Cl)cc2)[C@@H]1O ZINC000013800701 562994047 /nfs/dbraw/zinc/99/40/47/562994047.db2.gz OIYAHTIQXNAGOK-RPBOFIJWSA-N 0 0 488.975 4.877 1 30 JJEFRN COCCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCCOC ZINC000013813002 562995853 /nfs/dbraw/zinc/99/58/53/562995853.db2.gz NVHCPPNJEXAXNA-UHFFFAOYSA-N 0 0 472.339 4.663 1 30 JJEFRN Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=N[C@H]2C ZINC000013821092 562997578 /nfs/dbraw/zinc/99/75/78/562997578.db2.gz VTXDWOOLDDTASH-IBGZPJMESA-N 0 0 489.554 4.958 1 30 JJEFRN CO/N=C(/C)[C@@H](c1cccnc1C)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000013833162 563000198 /nfs/dbraw/zinc/00/01/98/563000198.db2.gz DITSWVVVBVIBQL-WKPOLBFLSA-N 0 0 470.617 4.820 1 30 JJEFRN C=C(C)[C@H](C[C@@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12)OC(C)=O ZINC000013910027 563004496 /nfs/dbraw/zinc/00/44/96/563004496.db2.gz YHVXAZWWUIIDJA-BFJGBVDISA-N 0 0 460.567 4.928 1 30 JJEFRN 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COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1cccc(Br)c1 ZINC000045288030 563184371 /nfs/dbraw/zinc/18/43/71/563184371.db2.gz GEHVLWIZEZNVDY-UHFFFAOYSA-N 0 0 499.361 4.727 1 30 JJEFRN C=CCNC(=O)c1ccc2c(c1)N=C(C[C@@H](C)c1ccccc1)N(CCCN1CCCC1=O)C2 ZINC000045322845 563188649 /nfs/dbraw/zinc/18/86/49/563188649.db2.gz SGUQLSWUOXPURT-OAQYLSRUSA-N 0 0 458.606 4.654 1 30 JJEFRN C[C@H](O)C(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1 ZINC000045339412 563191051 /nfs/dbraw/zinc/19/10/51/563191051.db2.gz CMZXSMVOPYKKIR-UGSOOPFHSA-N 0 0 452.769 4.507 1 30 JJEFRN COc1cc2c(cc1O)CC[C@H]1[C@@H]3CC/C(=N\NS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CC[C@H]21 ZINC000045340057 563191250 /nfs/dbraw/zinc/19/12/50/563191250.db2.gz GAYYAIPFTSBIDH-BMFAISMBSA-N 0 0 468.619 4.900 1 30 JJEFRN CCO[C@H](C)Oc1c(OC)cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000045355439 563192360 /nfs/dbraw/zinc/19/23/60/563192360.db2.gz MNLVCZCGTWEMRN-PCVXQBQUSA-N 0 0 472.534 4.787 1 30 JJEFRN 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MMQONYKUNYFDEI-YBCYQMNNSA-N 0 0 484.589 4.785 1 30 in-vitro JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000003978249 560192273 /nfs/dbraw/zinc/19/22/73/560192273.db2.gz MMQONYKUNYFDEI-QZSYFBHSSA-N 0 0 484.589 4.785 1 30 in-vitro JJEFRN COc1cccc(-c2cc(C#N)cc3cc([C@@](N)(c4cncn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000003820259 562929218 /nfs/dbraw/zinc/92/92/18/562929218.db2.gz FBXAUVHISXRYSQ-NDEPHWFRSA-N 0 0 459.509 4.836 1 30 JJEFRN C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000003932214 562930123 /nfs/dbraw/zinc/93/01/23/562930123.db2.gz FMINZTNMQYSSFY-QOFLHBTFSA-N 0 0 450.667 4.986 1 30 JJEFRN C=C[C@@H]1C=C(C)[C@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C=C(C(=O)N4)C(=O)[C@H]31)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C ZINC000003974653 562931302 /nfs/dbraw/zinc/93/13/02/562931302.db2.gz KXMGXXHZDLJDBH-UHLMFRFDSA-N 0 0 487.640 4.617 1 30 JJEFRN O=S(=O)(N=C(NO)Nc1ccc(Cl)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000006013605 562936370 /nfs/dbraw/zinc/93/63/70/562936370.db2.gz LVGVNTOZYKKMBY-UHFFFAOYSA-N 0 0 461.771 4.513 1 30 JJEFRN COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccc(Br)cc3)O[C@@H]2CO)c(C(C)(C)C)c1 ZINC000008020032 562938575 /nfs/dbraw/zinc/93/85/75/562938575.db2.gz ICFWXZHLAWLEKB-WUMKDDEVSA-N 0 0 471.391 4.870 1 30 JJEFRN CC(=O)OC[C@@H]1O[C@H](C/C=N\O[C@@H](C)c2cc(-c3c(C)cc(C)cc3C)no2)C=C[C@@H]1OC(C)=O ZINC000008035661 562938807 /nfs/dbraw/zinc/93/88/07/562938807.db2.gz FXXNVXVAEKLNDS-GOGAFMJSSA-N 0 0 484.549 4.539 1 30 JJEFRN O=C(CCCCCCNC(=O)c1cn(-c2ccc(Br)cc2)c2ccccc12)NO ZINC000013490077 562969149 /nfs/dbraw/zinc/96/91/49/562969149.db2.gz XIQDMHJKXUDNDO-UHFFFAOYSA-N 0 0 458.356 4.579 1 30 JJEFRN C=CCOC(=O)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013634533 562979837 /nfs/dbraw/zinc/97/98/37/562979837.db2.gz YPDFYJGMGKLULJ-KNQAVFIVSA-N 0 0 459.336 4.601 3 30 JJEFRN C[C@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CC3CC3)C=C2C1=O ZINC000013687462 562984535 /nfs/dbraw/zinc/98/45/35/562984535.db2.gz NKPJQYFUEILXQK-PMERELPUSA-N 0 0 478.548 4.522 3 30 JJEFRN CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCC)O1 ZINC000013760507 562989362 /nfs/dbraw/zinc/98/93/62/562989362.db2.gz UPGFSDYCNLVAHR-MBLBFXPISA-N 0 0 450.616 4.958 1 30 JJEFRN CCCCC[C@H](NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC ZINC000013782775 562992676 /nfs/dbraw/zinc/99/26/76/562992676.db2.gz YWBPWZSYDDPOBS-DQEYMECFSA-N 0 0 491.632 4.554 1 30 JJEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000013783498 562992871 /nfs/dbraw/zinc/99/28/71/562992871.db2.gz YJXDGWUNRYLINJ-HSALWYBMSA-N 0 0 482.573 4.561 1 30 JJEFRN COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCCC1 ZINC000013816713 562996503 /nfs/dbraw/zinc/99/65/03/562996503.db2.gz JLSPHXBIJPNTHG-SANMLTNESA-N 0 0 483.586 4.501 3 30 JJEFRN COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(OCc3ccc(F)cc3)cc2)c1 ZINC000014946188 563006740 /nfs/dbraw/zinc/00/67/40/563006740.db2.gz OXAVOCWTVOOXLO-AMVVHIIESA-N 0 0 468.492 4.988 1 30 JJEFRN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 ZINC000017520092 563014229 /nfs/dbraw/zinc/01/42/29/563014229.db2.gz HGOOQGKPUKXHGF-ZEZKVYLTSA-N 0 0 492.366 4.954 1 30 JJEFRN CN(C)C(=O)Oc1ccc2c(c1)oc(=O)c(Cc1ccccc1)c2C[C@H](O)c1ccc(C#N)cc1 ZINC000026493467 563028621 /nfs/dbraw/zinc/02/86/21/563028621.db2.gz ZBRHVSXKZUOMJW-VWLOTQADSA-N 0 0 468.509 4.592 1 30 JJEFRN N#Cc1cc2cc(COc3cccc([C@]4(O)C[C@@H]5OC[C@H](C4)O5)n3)ccc2c(-c2ccoc2)c1 ZINC000026729338 563034150 /nfs/dbraw/zinc/03/41/50/563034150.db2.gz PMSCUEMREYJDHK-GCCWUPBUSA-N 0 0 454.482 4.668 1 30 JJEFRN CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)CN(CC)CC)sc3c([N+](=O)[O-])c2s1 ZINC000027182953 563040735 /nfs/dbraw/zinc/04/07/35/563040735.db2.gz UFVRRPZKUSRMFO-UHFFFAOYSA-N 0 0 493.615 4.674 1 30 JJEFRN C=C1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCCl ZINC000027199878 563041364 /nfs/dbraw/zinc/04/13/64/563041364.db2.gz VFCJIKCFYWFEPH-ZCCHTWKOSA-N 0 0 497.028 4.671 1 30 JJEFRN O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1 ZINC000027314237 563042636 /nfs/dbraw/zinc/04/26/36/563042636.db2.gz XGFMGWXZDORELA-XCZPVHLTSA-N 0 0 480.564 4.604 1 30 JJEFRN CC[C@@H](C)[C@H](NC(=S)Nc1cccc2ccccc21)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 ZINC000027432781 563044207 /nfs/dbraw/zinc/04/42/07/563044207.db2.gz ZDJKOPMEVPPKBM-OFUUFJSKSA-N 0 0 486.641 4.949 1 30 JJEFRN CCCCCC(=O)Nc1ccc2nc(C(=O)N3C[C@H]4C[C@]45c4c(C)c[nH]c4C(=O)C=C35)ccc2c1 ZINC000027655958 563049183 /nfs/dbraw/zinc/04/91/83/563049183.db2.gz CCZQIWWQGDAYAR-WRHNGFHOSA-N 0 0 468.557 4.884 1 30 JJEFRN COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(=O)c3cccnc3)cc2-c2ccc(C)cc2)cc1 ZINC000028101554 563056050 /nfs/dbraw/zinc/05/60/50/563056050.db2.gz CUUSTGBVBGDOHQ-HXUWFJFHSA-N 0 0 452.514 4.523 1 30 JJEFRN CCCCCOC(=O)c1cc2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(NC(C)=O)=CC3=O)n1 ZINC000028530714 563068889 /nfs/dbraw/zinc/06/88/89/563068889.db2.gz ARDMSUAYYBEFQN-UHFFFAOYSA-N 0 0 496.523 4.524 1 30 JJEFRN Cc1c(OCCN2CCOCC2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12 ZINC000028568048 563069958 /nfs/dbraw/zinc/06/99/58/563069958.db2.gz PFHWNJLAEABVAZ-UHFFFAOYSA-N 0 0 469.545 4.761 1 30 JJEFRN CO/N=C(/C(=O)OC)c1ccccc1CSc1nnc(-c2ccc(Cl)cc2Cl)o1 ZINC000028572643 563071485 /nfs/dbraw/zinc/07/14/85/563071485.db2.gz CGNIYJVFQBKSEU-LFVJCYFKSA-N 0 0 452.319 4.859 1 30 JJEFRN CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(C#Cc3ccccc3)n(Cc3ccc(Cl)cc3)c2C1=O ZINC000028755875 563077703 /nfs/dbraw/zinc/07/77/03/563077703.db2.gz OOGXDFNXHZHQNF-YADHBBJMSA-N 0 0 469.976 4.557 1 30 JJEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1cc(Cl)cc(Cl)c1 ZINC000028866375 563083737 /nfs/dbraw/zinc/08/37/37/563083737.db2.gz BMPBNQOBXMEIAX-OAHLLOKOSA-N 0 0 494.597 4.830 1 30 JJEFRN O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1 ZINC000028868960 563083899 /nfs/dbraw/zinc/08/38/99/563083899.db2.gz IDICUFRCUIOPKM-UHFFFAOYSA-N 0 0 478.423 4.945 1 30 JJEFRN CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@H](O)[C@]2(C)[C@@H](C=O)[C@@H]1C(C)=O ZINC000028969776 563089652 /nfs/dbraw/zinc/08/96/52/563089652.db2.gz CITMISFQWNZYKB-KOWBMCPZSA-N 0 0 460.655 4.978 1 30 JJEFRN CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029041279 563091659 /nfs/dbraw/zinc/09/16/59/563091659.db2.gz RQJXNGZLPCZKFS-WCMJOSRZSA-N 0 0 469.589 4.954 1 30 JJEFRN C[C@@](C#N)(COc1cc(F)c(F)cc1Br)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000029043895 563092114 /nfs/dbraw/zinc/09/21/14/563092114.db2.gz LJXBFLKAZPRUTM-QGZVFWFLSA-N 0 0 479.199 4.717 1 30 JJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2cccc(Cl)c2)c1C3 ZINC000029126794 563095262 /nfs/dbraw/zinc/09/52/62/563095262.db2.gz QEYFTADBFIBVAV-PDCLKMPQSA-N 0 0 499.954 4.874 1 30 JJEFRN Cc1cc(COc2cccc([C@@]3(C(=O)Nc4ccccc4)C[C@H]3C(=O)NO)c2)c2ccccc2n1 ZINC000029134922 563097993 /nfs/dbraw/zinc/09/79/93/563097993.db2.gz CXYDXYHMTVHGIL-CUBQBAPOSA-N 0 0 467.525 4.524 1 30 JJEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cccc(C(F)(F)F)c2Cl)cc1 ZINC000034802699 563116152 /nfs/dbraw/zinc/11/61/52/563116152.db2.gz HIXSTXVWHMDJCP-SNVBAGLBSA-N 0 0 486.903 4.731 1 30 JJEFRN CCCCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2ccnc2)n1 ZINC000036143721 563122724 /nfs/dbraw/zinc/12/27/24/563122724.db2.gz YJWUGOBWIBMKIL-QHCPKHFHSA-N 0 0 472.678 4.935 1 30 JJEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(I)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000036188915 563124043 /nfs/dbraw/zinc/12/40/43/563124043.db2.gz XMQMZYQNOSKHEN-KTEJLVHJSA-N 0 0 498.449 4.533 1 30 JJEFRN C[C@]1(c2cccc3ccccc32)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C#N)cc1 ZINC000036330431 563126007 /nfs/dbraw/zinc/12/60/07/563126007.db2.gz DIAXSDUMDSLTMQ-NDEPHWFRSA-N 0 0 463.541 4.678 1 30 JJEFRN COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(c4ccc(OC)cc4oc2=O)O3)cc1 ZINC000036379228 563127450 /nfs/dbraw/zinc/12/74/50/563127450.db2.gz IZNNSNFQSCWRKD-RPLLCQBOSA-N 0 0 453.450 4.589 1 30 JJEFRN CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C ZINC000036412313 563129981 /nfs/dbraw/zinc/12/99/81/563129981.db2.gz HWIOEAIITDCMDT-ABGNRWQNSA-N 0 0 456.535 4.939 1 30 JJEFRN CCCCCCCN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2)C1=O ZINC000038159206 563133016 /nfs/dbraw/zinc/13/30/16/563133016.db2.gz JYQNEDUZLOVXTD-QHCPKHFHSA-N 0 0 482.621 4.562 1 30 JJEFRN Cn1cncc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(C#N)cc1 ZINC000038481432 563134868 /nfs/dbraw/zinc/13/48/68/563134868.db2.gz NOCAUXIJQHYHJE-SANMLTNESA-N 0 0 450.454 4.897 1 30 JJEFRN CCCCC[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 ZINC000040567760 563146096 /nfs/dbraw/zinc/14/60/96/563146096.db2.gz VOFABRGUARUNEC-IAGOWNOFSA-N 0 0 450.304 4.729 1 30 JJEFRN COc1cccc(-c2cc(C=O)cc3cc([C@](O)(c4cncn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040848825 563149720 /nfs/dbraw/zinc/14/97/20/563149720.db2.gz NKHVWSYSXNBDDJ-MUUNZHRXSA-N 0 0 463.493 4.810 1 30 JJEFRN O=C1c2nc(-c3ccccn3)c(-c3ccccn3)nc2C(=O)C(Nc2ccc(F)cc2)=C1Cl ZINC000040867286 563151314 /nfs/dbraw/zinc/15/13/14/563151314.db2.gz YOPPYHOXFWIXHA-UHFFFAOYSA-N 0 0 457.852 4.681 1 30 JJEFRN C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(/C=C/C(=O)NO)cc2)c(Cl)c1Cl ZINC000040935513 563157749 /nfs/dbraw/zinc/15/77/49/563157749.db2.gz YXOXYONUBWGHPB-IZZDOVSWSA-N 0 0 463.317 4.678 1 30 JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000040955110 563160720 /nfs/dbraw/zinc/16/07/20/563160720.db2.gz ROWFSYNHZPRCKO-HFXWJMFRSA-N 0 0 484.589 4.785 1 30 JJEFRN C/C(=C\[C@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000042851213 563162892 /nfs/dbraw/zinc/16/28/92/563162892.db2.gz USYORMLHRJBQQS-JPQVKDAASA-N 0 0 488.709 4.826 1 30 JJEFRN CCCCCCCOC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000043274151 563169074 /nfs/dbraw/zinc/16/90/74/563169074.db2.gz GGAPSJHYFLZPIE-NRFANRHFSA-N 0 0 473.526 4.995 1 30 JJEFRN CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1 ZINC000043562151 563170490 /nfs/dbraw/zinc/17/04/90/563170490.db2.gz KZDIVYJKOIZSPO-GOTSBHOMSA-N 0 0 451.608 4.527 1 30 JJEFRN C=CCOC(=O)NCCSc1nc2ccc(NC(=O)[C@H]3CC(=O)c4ccccc43)cc2s1 ZINC000045245286 563181647 /nfs/dbraw/zinc/18/16/47/563181647.db2.gz COKSTBSCNJOXOV-KRWDZBQOSA-N 0 0 467.572 4.609 1 30 JJEFRN C=CC[C@@H](C(=O)OCC)[C@@H]1[C@@H](N(CC=C)C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1 ZINC000045337543 563190494 /nfs/dbraw/zinc/19/04/94/563190494.db2.gz LVKUXZKGUVFYSD-XPWALMASSA-N 0 0 486.609 4.945 1 30 JJEFRN N#Cc1c(Cl)c(Cl)c(C(C(=O)c2ccc(Cl)cc2)=C2NCCN2)c(C#N)c1Cl ZINC000045388900 563194898 /nfs/dbraw/zinc/19/48/98/563194898.db2.gz ASWVTNXCWZJRDE-UHFFFAOYSA-N 0 0 452.128 4.788 1 30 JJEFRN Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(NO)c1Br ZINC000045505967 563196380 /nfs/dbraw/zinc/19/63/80/563196380.db2.gz FWWFUZQDLXGWQP-UHFFFAOYSA-N 0 0 450.300 4.888 1 30 JJEFRN C/N=C/C(=O)c1cccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1 ZINC000049014397 563197135 /nfs/dbraw/zinc/19/71/35/563197135.db2.gz QMASRRNMOQPGAD-LUOAPIJWSA-N 0 0 489.316 4.708 1 30 JJEFRN COc1ccc(C#N)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1 ZINC000049031575 563197779 /nfs/dbraw/zinc/19/77/79/563197779.db2.gz GTORWZWUBXOKPC-UHFFFAOYSA-N 0 0 490.527 4.928 1 30 JJEFRN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CCOCC2)n1 ZINC000049070907 563201237 /nfs/dbraw/zinc/20/12/37/563201237.db2.gz WALDOGJQTYJBFG-AATRIKPKSA-N 0 0 450.546 4.884 1 30 JJEFRN O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1)NO ZINC000049110842 563202245 /nfs/dbraw/zinc/20/22/45/563202245.db2.gz KQEPMGXFJLJMIS-UHFFFAOYSA-N 0 0 475.471 4.738 1 30 JJEFRN CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccccn1)C[C@H]2c1ccc(C#N)cc1 ZINC000049125339 563202952 /nfs/dbraw/zinc/20/29/52/563202952.db2.gz OERBTZBYLXYWQC-SQJMNOBHSA-N 0 0 492.366 4.701 1 30 JJEFRN CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OC ZINC000049708736 563203186 /nfs/dbraw/zinc/20/31/86/563203186.db2.gz RJDORONJUPKRHY-NRFANRHFSA-N 0 0 454.652 4.611 1 30 JJEFRN C=C(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1 ZINC000049808105 563204304 /nfs/dbraw/zinc/20/43/04/563204304.db2.gz WQXBIOGCALFENS-HXUWFJFHSA-N 0 0 460.621 4.651 1 30 JJEFRN C[NH2+]CCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053295511 563205679 /nfs/dbraw/zinc/20/56/79/563205679.db2.gz ZDHYMLQLFLRUGV-UHFFFAOYSA-N 0 0 499.502 4.525 1 30 JJEFRN CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000058575430 563207586 /nfs/dbraw/zinc/20/75/86/563207586.db2.gz CPNABKIOTMPFSF-RKFAPSRVSA-N 0 0 472.622 4.612 1 30 JJEFRN CC(=O)c1ccc(-c2cnc3c(NC=O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 ZINC000061907232 563210594 /nfs/dbraw/zinc/21/05/94/563210594.db2.gz SDEASRHGIAICAE-UHFFFAOYSA-N 0 0 468.513 4.561 3 30 JJEFRN CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCC[C@H]2C1=O ZINC000253644122 581099270 /nfs/dbraw/zinc/09/92/70/581099270.db2.gz GEJAIAYRQKUFAQ-BHDDXSALSA-N 0 0 466.559 4.780 1 30 JJEFRN CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)C[C@@H](C[NH2+]C)C1(O)CCCC1 ZINC000085492988 291541340 /nfs/dbraw/zinc/54/13/40/291541340.db2.gz KTKMBQWXZUUUDH-NEWJYFPISA-N 0 0 457.696 4.641 1 30 biogenic,in-vitro JJEFRN C=C[C@]1(C)CC[C@](C)(C(C)C)c2c3[nH]cc4c3c(cc21)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4 ZINC000014618080 560223246 /nfs/dbraw/zinc/22/32/46/560223246.db2.gz XNACPAMJJMTHKP-FENHPFPBSA-N 0 0 451.655 4.813 1 30 in-vitro JJEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000003978112 562931391 /nfs/dbraw/zinc/93/13/91/562931391.db2.gz ROWFSYNHZPRCKO-VJHOMVGDSA-N 0 0 484.589 4.785 3 30 in-vitro JJEFRN C=C(C1=CC(=O)C(C)(C)O1)[C@@H]1CC=C([C@@H]2CC[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)C(=O)[C@H](O)C[C@]32C)[C@H](O)O1 ZINC000006019667 562936536 /nfs/dbraw/zinc/93/65/36/562936536.db2.gz RGYVYGAQTJOSEN-OPSOQUJQSA-N 0 0 498.660 4.647 1 30 JJEFRN CCN(CC)c1nc(N=NCc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(C)c(Cl)c2)n1 ZINC000006512262 562937427 /nfs/dbraw/zinc/93/74/27/562937427.db2.gz KTNRWVDYOPNRHN-YDZHTSKRSA-N 0 0 454.922 4.777 1 30 JJEFRN Cn1cncc1[C@H](OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 ZINC000011687758 562957475 /nfs/dbraw/zinc/95/74/75/562957475.db2.gz ZIBOWPSGINTRQG-RUZDIDTESA-N 0 0 485.450 4.853 1 30 JJEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccc(C#N)cc1)c1ccc(C#N)cc1 ZINC000013554080 562973569 /nfs/dbraw/zinc/97/35/69/562973569.db2.gz WHPKJYJVLZBIAP-LJAQVGFWSA-N 0 0 453.505 4.741 1 30 JJEFRN Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#CC1(O)CCCCC1)c1ccc(C#N)cc1 ZINC000013554085 562973586 /nfs/dbraw/zinc/97/35/86/562973586.db2.gz GOQKNURHCDAYKJ-HHHXNRCGSA-N 0 0 450.542 4.516 1 30 JJEFRN CNC(=NS(=O)(=O)c1cccc(Cl)c1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559247 562974786 /nfs/dbraw/zinc/97/47/86/562974786.db2.gz JXUCAZVXNNKWLS-OAQYLSRUSA-N 0 0 487.412 4.761 1 30 JJEFRN Cc1cc(C)c(S(=O)(=O)N=C(N)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1 ZINC000013559235 562974789 /nfs/dbraw/zinc/97/47/89/562974789.db2.gz RBDSMVUZBCAAEN-QFIPXVFZSA-N 0 0 481.021 4.772 1 30 JJEFRN N#Cc1ccc(Cn2cncc2CN[C@@H]2c3ccccc3CCN(c3cccc(Cl)c3)C2=O)cc1 ZINC000013589511 562978040 /nfs/dbraw/zinc/97/80/40/562978040.db2.gz OWLHHDOYDDOMTE-HHHXNRCGSA-N 0 0 481.987 4.877 1 30 JJEFRN CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(Br)c2)cc1 ZINC000013672870 562982780 /nfs/dbraw/zinc/98/27/80/562982780.db2.gz GUBPFBRWBODIKZ-UHFFFAOYSA-N 0 0 484.485 4.694 1 30 JJEFRN CN(C)c1ccc([C@H](C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000013729173 562985069 /nfs/dbraw/zinc/98/50/69/562985069.db2.gz LHCQJDODYOVRNA-NDEPHWFRSA-N 0 0 452.602 4.684 1 30 JJEFRN CN(C)C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccc(C#Cc3ccccc3)cc21 ZINC000013737534 562986093 /nfs/dbraw/zinc/98/60/93/562986093.db2.gz HDERRMKWVAVCGY-IGKIAQTJSA-N 0 0 480.593 4.552 1 30 JJEFRN C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2Cl)cc1 ZINC000013761133 562989779 /nfs/dbraw/zinc/98/97/79/562989779.db2.gz KLLKYTJZILMXAD-JGCGQSQUSA-N 0 0 461.974 4.691 1 30 JJEFRN CN(C)c1ccc(CCN2c3cc(F)ccc3N3CCC(=O)C(C(=O)Nc4ccccc4F)=C23)cc1 ZINC000013817137 562996710 /nfs/dbraw/zinc/99/67/10/562996710.db2.gz BFIYRPKNCVXLQK-UHFFFAOYSA-N 0 0 488.538 4.723 1 30 JJEFRN C=CC1=C2C=C(C3CC3)N(c3ccc(OC)cc3)C=C2C(=O)[C@](C)(OC(=O)c2ccco2)C1=O ZINC000013817800 562996954 /nfs/dbraw/zinc/99/69/54/562996954.db2.gz IAPGKVDUIMQERQ-HHHXNRCGSA-N 0 0 457.482 4.536 1 30 JJEFRN Cc1nnc2n1-c1ccc(C#CCN3C(=O)CSc4ccccc43)cc1C(c1ccccc1F)=NC2 ZINC000013821108 562997587 /nfs/dbraw/zinc/99/75/87/562997587.db2.gz YQUPCKGOKQKWMI-UHFFFAOYSA-N 0 0 493.567 4.556 1 30 JJEFRN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CSC(c2ccccc2)c2ccccc2)CC1 ZINC000013833169 563000243 /nfs/dbraw/zinc/00/02/43/563000243.db2.gz TXABYMCDJWLVOE-RUZDIDTESA-N 0 0 456.615 4.622 1 30 JJEFRN C=C(C)[C@H](C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12)OC(C)=O ZINC000013910028 563004516 /nfs/dbraw/zinc/00/45/16/563004516.db2.gz YHVXAZWWUIIDJA-ZTWQUSMMSA-N 0 0 460.567 4.928 1 30 JJEFRN CCCCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 ZINC000014128227 563005582 /nfs/dbraw/zinc/00/55/82/563005582.db2.gz XZXTZLXKGDTUEZ-RCZVLFRGSA-N 0 0 460.523 4.943 1 30 JJEFRN Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)cnc21 ZINC000014955776 563007536 /nfs/dbraw/zinc/00/75/36/563007536.db2.gz FJDHSLHUXADWNR-UHFFFAOYSA-N 0 0 465.944 4.961 1 30 JJEFRN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 ZINC000017520090 563014189 /nfs/dbraw/zinc/01/41/89/563014189.db2.gz HGOOQGKPUKXHGF-DVSFFSCISA-N 0 0 492.366 4.954 1 30 JJEFRN COc1ccc(CNc2nc(N(Cc3cccnc3)C[C@@H](C)C#N)nc3c2ncn3C(C)C)cc1 ZINC000026648223 563031910 /nfs/dbraw/zinc/03/19/10/563031910.db2.gz NZMRWXAWWPBYLR-IBGZPJMESA-N 0 0 470.581 4.589 1 30 JJEFRN COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 ZINC000026732477 563034236 /nfs/dbraw/zinc/03/42/36/563034236.db2.gz OPYYYPKXOUKXEH-UHFFFAOYSA-N 0 0 470.932 4.752 1 30 JJEFRN C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCCl ZINC000027199862 563041400 /nfs/dbraw/zinc/04/14/00/563041400.db2.gz VFCJIKCFYWFEPH-LNYYDMFSSA-N 0 0 497.028 4.671 1 30 JJEFRN Cc1c(C[S@@](=O)c2nc3cscc3[nH]2)nccc1OCC(F)(F)C(F)(F)C(F)(F)F ZINC000027519614 563044784 /nfs/dbraw/zinc/04/47/84/563044784.db2.gz CWKGGZFYHLURKH-PMERELPUSA-N 0 0 475.411 4.847 1 30 JJEFRN Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5ccccc5)ccc4[nH]1)C3=CC2=O ZINC000027655969 563049160 /nfs/dbraw/zinc/04/91/60/563049160.db2.gz MGFNSHYTBNIEQC-XDBZFTIUSA-N 0 0 462.509 4.551 1 30 JJEFRN N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@@]4(O)C[C@@H]5OC[C@H](C4)O5)c3)cc2n1 ZINC000028251621 563059059 /nfs/dbraw/zinc/05/90/59/563059059.db2.gz HQXPXGJTRAVSEJ-FDJWOJMMSA-N 0 0 454.482 4.668 1 30 JJEFRN CCNC(=NC(=O)OCC)Nc1ccc2c(c1)Cc1cc(NC(N=C([O-])OCC)=[NH+]CC)ccc1-2 ZINC000028466400 563065059 /nfs/dbraw/zinc/06/50/59/563065059.db2.gz AVEUBWHMCAOIEP-UHFFFAOYSA-N 0 0 480.569 4.530 1 30 JJEFRN COc1ccc(NC(=O)/C=C/C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1 ZINC000028865273 563083678 /nfs/dbraw/zinc/08/36/78/563083678.db2.gz BLZBCPNFZBGACV-GPYHVJMRSA-N 0 0 478.548 4.768 1 30 JJEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(C(F)(F)F)nc1)NC(=O)c1ccc(Cl)cc1 ZINC000028866289 563083725 /nfs/dbraw/zinc/08/37/25/563083725.db2.gz ZHQVGMHYYBSAEE-OAHLLOKOSA-N 0 0 493.704 4.542 1 30 JJEFRN CC(=O)Nc1ccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1 ZINC000028953829 563088111 /nfs/dbraw/zinc/08/81/11/563088111.db2.gz SLHBMTBEWGNQIF-NDEPHWFRSA-N 0 0 494.657 4.855 1 30 JJEFRN CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)n3C=C(O)NC(=N)N)cc2)cc1 ZINC000029039624 563091151 /nfs/dbraw/zinc/09/11/51/563091151.db2.gz IMZKKDZIBMFNTR-UHFFFAOYSA-N 0 0 452.514 4.617 1 30 JJEFRN COc1ccccc1CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 ZINC000029043935 563092106 /nfs/dbraw/zinc/09/21/06/563092106.db2.gz WDMFQNOTWHKYOA-ZHSUKTGHSA-N 0 0 497.534 4.899 1 30 JJEFRN C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000029046068 563092430 /nfs/dbraw/zinc/09/24/30/563092430.db2.gz VWAWUVWQDWHGJP-SFHVURJKSA-N 0 0 457.330 4.567 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(C)cc2C)c1C3 ZINC000029127350 563095639 /nfs/dbraw/zinc/09/56/39/563095639.db2.gz VVOIZVHISXBYSX-BEXYWKQTSA-N 0 0 493.563 4.837 1 30 JJEFRN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CN(c2ccc(Cl)cc2)C(c2ccccc2)=N1 ZINC000029128293 563096137 /nfs/dbraw/zinc/09/61/37/563096137.db2.gz VIZMJIBBZIYUDR-NRFANRHFSA-N 0 0 487.412 4.636 1 30 JJEFRN CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCOC)CC2)cc1 ZINC000029414357 563103564 /nfs/dbraw/zinc/10/35/64/563103564.db2.gz VWVYYGDLCBLWGA-KRUMMXJUSA-N 0 0 490.570 4.530 1 30 JJEFRN CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799678 563115031 /nfs/dbraw/zinc/11/50/31/563115031.db2.gz BBBNQDNNKDVNPO-UHFFFAOYSA-N 0 0 497.640 4.532 1 30 JJEFRN CCCCCCCC(=O)NCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1 ZINC000034799695 563115117 /nfs/dbraw/zinc/11/51/17/563115117.db2.gz MKGQGYBFJLSAGN-UHFFFAOYSA-N 0 0 497.640 4.532 1 30 JJEFRN OCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1 ZINC000034799980 563115178 /nfs/dbraw/zinc/11/51/78/563115178.db2.gz KLYDITFOXCQQER-UHFFFAOYSA-N 0 0 460.896 4.879 1 30 JJEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cc(F)ccc2Cl)c(Cl)c1 ZINC000034802693 563116157 /nfs/dbraw/zinc/11/61/57/563116157.db2.gz ZIMAVVDCVUMUBP-SECBINFHSA-N 0 0 471.341 4.917 1 30 JJEFRN C[C@@](O)(CSc1ccc(Br)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000035259876 563119628 /nfs/dbraw/zinc/11/96/28/563119628.db2.gz RRNQDRQFXHILLO-QGZVFWFLSA-N 0 0 459.287 4.821 1 30 JJEFRN CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1nc(-c2ccccc2)c[nH]1 ZINC000040406532 563140198 /nfs/dbraw/zinc/14/01/98/563140198.db2.gz SMOOVZMMNSPBHT-QFIPXVFZSA-N 0 0 450.564 4.507 1 30 JJEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccc(OC)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040565250 563145462 /nfs/dbraw/zinc/14/54/62/563145462.db2.gz GGQLCHJDKBKVJS-SUUBDXKOSA-N 0 0 468.590 4.732 1 30 JJEFRN CCN(CC)C(=O)ON=C1c2ccccc2N=C1C1C(=O)Nc2c1cccc2Br ZINC000040762882 563147896 /nfs/dbraw/zinc/14/78/96/563147896.db2.gz HWIGJKIKGXHGPB-XIEYBQDHSA-N 0 0 455.312 4.953 1 30 JJEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)N2C(C)C)C[C@@H](O)C[C@@H]1O ZINC000040764110 563148132 /nfs/dbraw/zinc/14/81/32/563148132.db2.gz FJFWCDMEWCQQSI-WXHKPGPXSA-N 0 0 485.709 4.914 1 30 JJEFRN COc1ccc(-c2cc([N+](=O)[O-])cc3cc([C@](O)(c4cncn4C)c4ccc(C#N)cc4)oc32)cc1 ZINC000040836685 563149090 /nfs/dbraw/zinc/14/90/90/563149090.db2.gz ZDVIZIAAVKFZQO-HHHXNRCGSA-N 0 0 480.480 4.906 1 30 JJEFRN COc1ccc(NC(=O)N2CCN(C(=NC#N)Nc3ccccc3C)C[C@@H]2c2ccccc2)cc1OC ZINC000040933956 563157071 /nfs/dbraw/zinc/15/70/71/563157071.db2.gz GOISQWDXGVUEHP-XMMPIXPASA-N 0 0 498.587 4.852 1 30 JJEFRN O=C(Cc1csc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F ZINC000043074381 563166624 /nfs/dbraw/zinc/16/66/24/563166624.db2.gz ZDVWPPSVXOLKIO-UHFFFAOYSA-N 0 0 488.953 4.966 1 30 JJEFRN COC(=O)CC=C(C(=O)C=Cc1ccc(OC)c(OC)c1)C(=O)C=Cc1ccc(OC)c(OC)c1 ZINC000044052546 563171562 /nfs/dbraw/zinc/17/15/62/563171562.db2.gz SXGNMEPHBVBXMX-HIKNFAQFSA-N 0 0 480.513 4.558 1 30 JJEFRN CCCCCCCCCCCCCCCOC(=O)C[C@@H](CO)CCn1cnc2c1nc(N)[nH]c2=O ZINC000044118375 563171715 /nfs/dbraw/zinc/17/17/15/563171715.db2.gz RLNVAGMPOMVYBV-NRFANRHFSA-N 0 0 491.677 4.725 1 30 JJEFRN CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000044221802 563172027 /nfs/dbraw/zinc/17/20/27/563172027.db2.gz GQPTXPSCBAUDQS-SMIHKQSGSA-N 0 0 491.581 4.899 1 30 JJEFRN COc1cc2ncnc(N[C@@H](C)c3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO ZINC000045356565 563192453 /nfs/dbraw/zinc/19/24/53/563192453.db2.gz KHRPCRNETLJSDS-INIZCTEOSA-N 0 0 456.518 4.785 1 30 JJEFRN CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N\OC)[C@H](C)CS4)c(F)cc2C1 ZINC000049045745 563199358 /nfs/dbraw/zinc/19/93/58/563199358.db2.gz STBXSHOIWCVTDC-IGLXLNPWSA-N 0 0 471.598 4.647 1 30 JJEFRN COc1cccc(C2(C(=O)[N-]S(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CC[NH2+]CC2)c1 ZINC000049125892 563202954 /nfs/dbraw/zinc/20/29/54/563202954.db2.gz QKXBUBDAYKGQEV-UHFFFAOYSA-N 0 0 474.623 4.844 1 30 JJEFRN CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\c1c3cc(OC)ccc3[nH]c1-c1c(C)nn(C)c1C)O2 ZINC000049785070 563203726 /nfs/dbraw/zinc/20/37/26/563203726.db2.gz NVVYGAOHSAGFRS-WSDLNYQXSA-N 0 0 471.517 4.561 1 30 JJEFRN C=CCn1nc(C(=O)Nc2ccc(OC)cc2)cc1-c1sc(NC(=O)C(C)(C)C)nc1C ZINC000049784911 563203739 /nfs/dbraw/zinc/20/37/39/563203739.db2.gz UEPZOQFLWJNJDL-UHFFFAOYSA-N 0 0 453.568 4.747 1 30 JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@]12C ZINC000058576553 563207681 /nfs/dbraw/zinc/20/76/81/563207681.db2.gz NEYCGDYQBQONFC-GGPFZBFUSA-N 0 0 466.574 4.629 1 30 in-vitro JJEFRN C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H]2O[C@H]3CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@@]3(C)[C@H]12 ZINC000095919284 291533259 /nfs/dbraw/zinc/53/32/59/291533259.db2.gz BBKKOWXDHHJENW-LOGIJARUSA-N 0 0 496.600 4.769 1 30 biogenic,in-vitro JJEFRN C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@@]21C ZINC000003978133 560192086 /nfs/dbraw/zinc/19/20/86/560192086.db2.gz YNMYHRYTRCKSMI-ZGWAVZCUSA-N 0 0 470.562 4.562 1 30 biogenic,in-vitro JJEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C ZINC000003978329 560192472 /nfs/dbraw/zinc/19/24/72/560192472.db2.gz IVHWWYNBMIROCV-IDAMFBAQSA-N 0 0 486.605 4.577 1 30 in-vitro JJEFRN COC(=O)/C(=C\C(=O)c1ccc(Br)cc1)NN=C(c1ccccc1)c1ccccc1 ZINC000001636677 562922013 /nfs/dbraw/zinc/92/20/13/562922013.db2.gz QOGIMCRHQFGYQR-LTGZKZEYSA-N 0 0 463.331 4.731 1 30 JJEFRN N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(NC(=S)Nc1ccccc1)C2=O ZINC000001859612 562923658 /nfs/dbraw/zinc/92/36/58/562923658.db2.gz DUZVQDXWVRHQPP-UHFFFAOYSA-N 0 0 489.560 4.972 1 30 JJEFRN O=C(CCCCCNC(=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccc3o2)c1)NO ZINC000003818712 562929143 /nfs/dbraw/zinc/92/91/43/562929143.db2.gz RDNBSSIISDHNPJ-UHFFFAOYSA-N 0 0 450.417 4.701 1 30 JJEFRN COc1cccc(Cn2c3nc(Nc4ccccc4)ncc3nc(-c3cccc(C#N)c3)c2=O)c1 ZINC000004238518 562932937 /nfs/dbraw/zinc/93/29/37/562932937.db2.gz DVGYGNAFONKJSK-UHFFFAOYSA-N 0 0 460.497 4.526 1 30 JJEFRN C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000008582347 562939630 /nfs/dbraw/zinc/93/96/30/562939630.db2.gz OQRFYDOAQDEDPP-OKTMYDMMSA-N 0 0 490.652 4.753 3 30 JJEFRN C=CCOC(=O)N[C@H](C(C(=O)OC)=C(C)NCc1ccccc1)c1ccc(Br)cc1 ZINC000008674034 562950428 /nfs/dbraw/zinc/95/04/28/562950428.db2.gz QECFDBOMFSEZRX-LDETYFQJSA-N 0 0 473.367 4.639 1 30 JJEFRN CN=C(NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 ZINC000011524188 562957323 /nfs/dbraw/zinc/95/73/23/562957323.db2.gz IQRBKCRWGGMXKV-UHFFFAOYSA-N 0 0 470.802 4.550 1 30 JJEFRN CC[C@@]1(c2cccc(Oc3cc(C(=O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523525 562971163 /nfs/dbraw/zinc/97/11/63/562971163.db2.gz URHZTVLIGQRUFI-MHZLTWQESA-N 0 0 456.546 4.605 1 30 JJEFRN Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=S)Nc4ccccc4)CC3)C(=O)C2)cc1 ZINC000013543756 562973129 /nfs/dbraw/zinc/97/31/29/562973129.db2.gz BAMHBOFMOXNRMS-RTJYLNGCSA-N 0 0 476.646 4.560 1 30 JJEFRN Cc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2CO[C@H](c2cncn2C)c2ccc(C#N)cc2)cc1 ZINC000013559221 562974713 /nfs/dbraw/zinc/97/47/13/562974713.db2.gz DPKDWERTWMZACY-MHZLTWQESA-N 0 0 497.580 4.579 1 30 JJEFRN COCC(=O)Nc1ccc(CO[C@@H](c2cncn2C)c2ccc(C#N)cc2)c(-c2cccc(OC)c2)c1 ZINC000013559194 562974729 /nfs/dbraw/zinc/97/47/29/562974729.db2.gz FWKRIHUCKMGEAT-GDLZYMKVSA-N 0 0 496.567 4.858 1 30 JJEFRN CN(C)/C(=N\S(=O)(=O)c1ccc(F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559243 562974798 /nfs/dbraw/zinc/97/47/98/562974798.db2.gz HCJDEWFWSLGINJ-YFUCGWOJSA-N 0 0 484.984 4.589 1 30 JJEFRN CCn1c(CO[C@H](c2cncn2C)c2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O ZINC000013587393 562977120 /nfs/dbraw/zinc/97/71/20/562977120.db2.gz LFTRQPMHZNHIDH-SANMLTNESA-N 0 0 483.959 4.972 1 30 JJEFRN Cn1cncc1[C@H](OCc1c(-c2cc(F)cc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1 ZINC000013587372 562977141 /nfs/dbraw/zinc/97/71/41/562977141.db2.gz YHZAWDJTCMTRQA-RUZDIDTESA-N 0 0 487.922 4.628 1 30 JJEFRN Cc1nnc2n1-c1sc(C#CCN3C(=O)NCc4ccccc43)cc1C(c1ccccc1Cl)=NC2 ZINC000013821131 562997646 /nfs/dbraw/zinc/99/76/46/562997646.db2.gz YNGVAEGTQRTNRE-UHFFFAOYSA-N 0 0 498.999 4.723 1 30 JJEFRN COc1cc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccc(C)c2)ccc1O ZINC000013865354 563003994 /nfs/dbraw/zinc/00/39/94/563003994.db2.gz QVQFCECTAFXHPX-MSLOYFNFSA-N 0 0 486.553 4.685 1 30 JJEFRN C=C(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1)C(=O)N(C)C ZINC000026283588 563025535 /nfs/dbraw/zinc/02/55/35/563025535.db2.gz RNRIBNCCUMCYQZ-RZFJZAQRSA-N 0 0 465.638 4.725 1 30 JJEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(I)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026404707 563027829 /nfs/dbraw/zinc/02/78/29/563027829.db2.gz XMQMZYQNOSKHEN-BIQLSFLYSA-N 0 0 498.449 4.533 1 30 JJEFRN C=C1CCC([C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1 ZINC000026743233 563034737 /nfs/dbraw/zinc/03/47/37/563034737.db2.gz GZISYEQJJGPWOA-HHHXNRCGSA-N 0 0 494.613 4.859 1 30 JJEFRN C=C1CCC([C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1 ZINC000026743228 563034746 /nfs/dbraw/zinc/03/47/46/563034746.db2.gz GZISYEQJJGPWOA-MHZLTWQESA-N 0 0 494.613 4.859 1 30 JJEFRN CC[C@]12Cc3cc(OCC(=O)OC[C@H]4COC(C)(C)O4)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027983801 563053649 /nfs/dbraw/zinc/05/36/49/563053649.db2.gz QMICVNIAYITING-WNSKOXEYSA-N 0 0 469.361 4.766 1 30 JJEFRN Cc1cc(NN=CC(=O)NCCCCCCCNc2ccnc3cc(Cl)ccc32)nc(C)n1 ZINC000028369644 563062280 /nfs/dbraw/zinc/06/22/80/563062280.db2.gz LEIQIJUDLJXFKJ-MUFRIFMGSA-N 0 0 468.005 4.872 1 30 JJEFRN CC(C)Oc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O ZINC000028469765 563065223 /nfs/dbraw/zinc/06/52/23/563065223.db2.gz OOFULAOEIYJEPO-UHFFFAOYSA-N 0 0 463.669 4.718 1 30 JJEFRN COc1cccc(OC)c1C(=O)O[C@@H]1C=CC(=O)[C@@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C1 ZINC000028566907 563069729 /nfs/dbraw/zinc/06/97/29/563069729.db2.gz KNYUDEOSBJJQNN-UJQVLHFISA-N 0 0 468.546 4.753 1 30 JJEFRN C=C1C=C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O ZINC000028864487 563083609 /nfs/dbraw/zinc/08/36/09/563083609.db2.gz XBAKGFNQGKSSEE-LMSSTIIKSA-N 0 0 492.575 4.864 1 30 JJEFRN CCOc1cc2ncnc(C#C[C@@](C)(Cc3ccccc3)[NH+]3CCC(C(=O)[O-])CC3)c2cc1OCC ZINC000028951238 563087068 /nfs/dbraw/zinc/08/70/68/563087068.db2.gz GRSVZOBWWBQUNG-LJAQVGFWSA-N 0 0 487.600 4.577 1 30 JJEFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccc(C#N)cc3)C2)cc1 ZINC000028953789 563087992 /nfs/dbraw/zinc/08/79/92/563087992.db2.gz DKLKCPBMPXJGIT-MHZLTWQESA-N 0 0 462.615 4.769 1 30 JJEFRN COc1cccc(C[C@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)c1 ZINC000028953750 563088025 /nfs/dbraw/zinc/08/80/25/563088025.db2.gz NRNSYHAUGKDTFN-MHZLTWQESA-N 0 0 467.631 4.906 1 30 JJEFRN CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029041285 563091680 /nfs/dbraw/zinc/09/16/80/563091680.db2.gz QGMACHJORMNYMR-FJEPWZHXSA-N 0 0 455.562 4.878 1 30 JJEFRN C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2cc(Cl)cc(Cl)c2Cl)cc1OC ZINC000029126481 563095146 /nfs/dbraw/zinc/09/51/46/563095146.db2.gz FLQFONMVDBYKNB-JOCHJYFZSA-N 0 0 480.775 4.717 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2cccc(C)c2)c1C3 ZINC000029126891 563095350 /nfs/dbraw/zinc/09/53/50/563095350.db2.gz JNBNXNFEAJVYFB-NVIKKKOISA-N 0 0 479.536 4.529 1 30 JJEFRN CC[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000034802771 563116241 /nfs/dbraw/zinc/11/62/41/563116241.db2.gz NUVVQXBPNPLGQY-LBPRGKRZSA-N 0 0 467.378 4.755 1 30 JJEFRN C[C@](O)(CSc1ccc(Br)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000035259878 563119597 /nfs/dbraw/zinc/11/95/97/563119597.db2.gz RRNQDRQFXHILLO-KRWDZBQOSA-N 0 0 459.287 4.821 1 30 JJEFRN C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](OS(=O)(=O)c2ccc(C)cc2)C[C@@H](C(=O)OC)[C@H]1CC3 ZINC000035269849 563119732 /nfs/dbraw/zinc/11/97/32/563119732.db2.gz YSYPAMQZNGMSMG-HKVROEQMSA-N 0 0 486.630 4.610 1 30 JJEFRN CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CC[C@@H]1O[C@]1(C)CC[C@H]1OC1(C)C ZINC000036412311 563129979 /nfs/dbraw/zinc/12/99/79/563129979.db2.gz HWIOEAIITDCMDT-HPXFACQMSA-N 0 0 456.535 4.939 1 30 JJEFRN CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(C#N)c3ccccc23)s1 ZINC000038270259 563133751 /nfs/dbraw/zinc/13/37/51/563133751.db2.gz 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/nfs/dbraw/zinc/14/90/79/563149079.db2.gz ZDVIZIAAVKFZQO-MHZLTWQESA-N 0 0 480.480 4.906 1 30 JJEFRN N#CN=C(Nc1cccnc1)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000040919104 563156571 /nfs/dbraw/zinc/15/65/71/563156571.db2.gz LRZLOTKXZHSDAY-QFIPXVFZSA-N 0 0 459.941 4.575 1 30 JJEFRN C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)[C@H](O)N=N[C@@H]3O)c(Cl)c1Cl ZINC000040935462 563157755 /nfs/dbraw/zinc/15/77/55/563157755.db2.gz KMBDCLICAYUYSX-RTWAWAEBSA-N 0 0 464.305 4.607 1 30 JJEFRN C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N2CCCC2)O1)n1cc(C#Cc2cccc3ccccc23)nn1 ZINC000040935701 563157809 /nfs/dbraw/zinc/15/78/09/563157809.db2.gz PFZHMGJVULUAAE-YXFRCJLQSA-N 0 0 456.590 4.588 1 30 JJEFRN COc1cc2c(cc1OCC#Cc1ccccc1C#Cc1ccccc1)N=C[C@@H]1CCCN1C2=O ZINC000040936392 563158075 /nfs/dbraw/zinc/15/80/75/563158075.db2.gz ZLBZYXAEDKHYBT-VWLOTQADSA-N 0 0 460.533 4.846 1 30 JJEFRN CC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1 ZINC000040937163 563158173 /nfs/dbraw/zinc/15/81/73/563158173.db2.gz GQACUJGHBIEGSA-UHFFFAOYSA-N 0 0 455.518 4.654 1 30 JJEFRN Cc1ccc(-c2cc(NC[NH2+]CCCCS)ccc2C(=O)N[C@@H](CCC(C)C)C(=O)[O-])cc1 ZINC000040975241 563161836 /nfs/dbraw/zinc/16/18/36/563161836.db2.gz DMJINUJHPSSOGZ-DEOSSOPVSA-N 0 0 471.667 4.950 1 30 JJEFRN COc1ccc(-c2cc(Cc3ccccc3OC)c(N=NCc3ccc(O)c(OC)c3)nn2)cc1 ZINC000043010288 563164044 /nfs/dbraw/zinc/16/40/44/563164044.db2.gz HKHZKKVYHKUTKA-OGLMXYFKSA-N 0 0 470.529 4.912 1 30 JJEFRN Cc1ccc2c(cccc2NC(=NC#N)N2CCN(C(=O)c3ccc(Cl)cc3)C[C@@H]2C(C)C)n1 ZINC000043119210 563167292 /nfs/dbraw/zinc/16/72/92/563167292.db2.gz ZSAPUKPTEUNVQN-XMMPIXPASA-N 0 0 474.996 4.737 1 30 JJEFRN CCCCCCCOC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CC2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000043273695 563169108 /nfs/dbraw/zinc/16/91/08/563169108.db2.gz LDAFIPFXCYSJRE-OAQYLSRUSA-N 0 0 473.526 4.995 1 30 JJEFRN CCCCCCCCCCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O ZINC000043511543 563170221 /nfs/dbraw/zinc/17/02/21/563170221.db2.gz IVQUVBVPZBHCRY-OYHZZYGJSA-N 0 0 460.696 4.845 1 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4.831 1 30 JJEFRN COc1ccc(C/N=C(\c2ccc(=O)n(Cc3ccc(OC)cc3)c2)c2ccc(OC)cc2O)cc1 ZINC000045254922 563182544 /nfs/dbraw/zinc/18/25/44/563182544.db2.gz YRHMJNJEFWASAA-QVIHXGFCSA-N 0 0 484.552 4.666 1 30 JJEFRN COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccccc1Cl ZINC000045258476 563182956 /nfs/dbraw/zinc/18/29/56/563182956.db2.gz ZUURCJSEHOWMNK-UHFFFAOYSA-N 0 0 454.910 4.618 1 30 JJEFRN CCOC(=O)C1=CN(C2CC2)c2cc(N3CCC4=C(C3)/C(=N\OC)[C@@H](C)CS4)c(F)cc2C1 ZINC000049045749 563199344 /nfs/dbraw/zinc/19/93/44/563199344.db2.gz STBXSHOIWCVTDC-KPFLDBPXSA-N 0 0 471.598 4.647 1 30 JJEFRN N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc4c3CCCC4)no2)cc1 ZINC000061897611 563209866 /nfs/dbraw/zinc/20/98/66/563209866.db2.gz DXQJQZPLCZEPFU-DEOSSOPVSA-N 0 0 490.585 4.593 3 30 JJEFRN CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000040165283 571759868 /nfs/dbraw/zinc/75/98/68/571759868.db2.gz LFUDDCMNKWEORN-ZXEGGCGDSA-O 0 0 494.630 4.988 1 30 endogenous,in-man JJEFRN CCCCCCCC(O)=CC(=O)CCc1cc(OC)c(O)c([C@H]2c3ccnc(N)c3CC[C@@H]2CO)c1 ZINC000085631641 560067746 /nfs/dbraw/zinc/06/77/46/560067746.db2.gz WZAJMVHWZWIFTH-NFQMXDRXSA-N 0 0 496.648 4.886 1 30 biogenic,in-vitro JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000003978113 560192004 /nfs/dbraw/zinc/19/20/04/560192004.db2.gz ROWFSYNHZPRCKO-OSLJZRKUSA-N 0 0 484.589 4.785 3 30 in-vitro JJEFRN C=C1[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C ZINC000008674137 562950500 /nfs/dbraw/zinc/95/05/00/562950500.db2.gz YNMYHRYTRCKSMI-XCESOVSUSA-N 0 0 470.562 4.562 1 30 JJEFRN CC(N=Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000008692570 562954338 /nfs/dbraw/zinc/95/43/38/562954338.db2.gz IAVAHQKMMCFZDG-BHGWPJFGSA-N 0 0 473.769 4.949 3 30 JJEFRN CC[C@]1(c2cccc(Oc3cc(C(=O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523532 562971120 /nfs/dbraw/zinc/97/11/20/562971120.db2.gz URHZTVLIGQRUFI-HHHXNRCGSA-N 0 0 456.546 4.605 1 30 JJEFRN CCn1c(CO[C@@H](c2cncn2C)c2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O ZINC000013587394 562977116 /nfs/dbraw/zinc/97/71/16/562977116.db2.gz LFTRQPMHZNHIDH-AREMUKBSSA-N 0 0 483.959 4.972 1 30 JJEFRN CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1 ZINC000013760517 562989377 /nfs/dbraw/zinc/98/93/77/562989377.db2.gz HKWFOIOUBWUYKS-HTDSQAANSA-N 0 0 454.579 4.865 1 30 JJEFRN CC(C)(C)C(=O)CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(C#N)c2)C1=O ZINC000013760933 562989741 /nfs/dbraw/zinc/98/97/41/562989741.db2.gz RHZVVYWSSBHZQF-SANMLTNESA-N 0 0 493.567 4.505 1 30 JJEFRN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CSC(c2ccccc2)c2ccccc2)CC1 ZINC000013833170 563000184 /nfs/dbraw/zinc/00/01/84/563000184.db2.gz TXABYMCDJWLVOE-VWLOTQADSA-N 0 0 456.615 4.622 1 30 JJEFRN O=C1Nc2ccc(Br)cc2/C1=N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000017529452 563014197 /nfs/dbraw/zinc/01/41/97/563014197.db2.gz XQWSXOBTGZVEHM-DXSSFCHOSA-N 0 0 491.389 4.640 3 30 JJEFRN CC(C)NC(=O)Nc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 ZINC000026294307 563025906 /nfs/dbraw/zinc/02/59/06/563025906.db2.gz HCDNWOLTPAVPDF-UHFFFAOYSA-N 0 0 456.337 4.914 1 30 JJEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000026401285 563027574 /nfs/dbraw/zinc/02/75/74/563027574.db2.gz FMINZTNMQYSSFY-UGERFXOSSA-N 0 0 450.667 4.986 1 30 JJEFRN CCOC(=O)c1ccc(N=C2c3cccnc3C(=O)C=C2Nc2ccc(C(=O)OCC)cc2)cc1 ZINC000027647046 563048413 /nfs/dbraw/zinc/04/84/13/563048413.db2.gz JSMMCXAPVLZBGB-BGABXYSRSA-N 0 0 469.497 4.748 1 30 JJEFRN CCCCCC(=O)Nc1ccc2nc(C(=O)N3C[C@@H]4C[C@@]45c4c(C)c[nH]c4C(=O)C=C35)ccc2c1 ZINC000027655960 563049179 /nfs/dbraw/zinc/04/91/79/563049179.db2.gz CCZQIWWQGDAYAR-XDBZFTIUSA-N 0 0 468.557 4.884 1 30 JJEFRN CCOCCOC(=O)C(=O)Nc1nc(-c2c(C)onc2-c2c(F)cccc2Cl)cs1 ZINC000027656641 563049240 /nfs/dbraw/zinc/04/92/40/563049240.db2.gz XRAHNVVUCKPMBV-UHFFFAOYSA-N 0 0 453.879 4.734 1 30 JJEFRN CC[C@]12Cc3cc(OCC(=O)OC[C@@H]4COC(C)(C)O4)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027983789 563053632 /nfs/dbraw/zinc/05/36/32/563053632.db2.gz QMICVNIAYITING-CMJOXMDJSA-N 0 0 469.361 4.766 1 30 JJEFRN CCCCCOc1ccc(/C=C/C(=O)N2C[C@H]3C[C@]34c3c([nH]c(C)c3C(=O)OC)C(=O)C=C24)cc1 ZINC000028093500 563055786 /nfs/dbraw/zinc/05/57/86/563055786.db2.gz YBPIBUPDRLUTQB-NORYYHMYSA-N 0 0 474.557 4.572 1 30 JJEFRN CCOc1cc2c(cc1OC(C)=O)/C(=N/OC)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H]21 ZINC000028107591 563056307 /nfs/dbraw/zinc/05/63/07/563056307.db2.gz BYJPANILEZPUCK-XGVHLQSOSA-N 0 0 457.567 4.997 1 30 JJEFRN N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc([C@]4(O)C[C@@H]5OC[C@H](C4)O5)c3)cc2n1 ZINC000028251628 563058998 /nfs/dbraw/zinc/05/89/98/563058998.db2.gz HQXPXGJTRAVSEJ-ZDJNHPEVSA-N 0 0 454.482 4.668 1 30 JJEFRN C=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2 ZINC000028524299 563067122 /nfs/dbraw/zinc/06/71/22/563067122.db2.gz 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CN(C)C(=O)COc1ccc2c(c1)Cc1c(-c3csc(C#CCOc4ccccc4)c3)n[nH]c1-2 ZINC000028641581 563072630 /nfs/dbraw/zinc/07/26/30/563072630.db2.gz JXRNOMQKAQYKAL-UHFFFAOYSA-N 0 0 469.566 4.607 1 30 JJEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC3CC3)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028703592 563075040 /nfs/dbraw/zinc/07/50/40/563075040.db2.gz XKWKJRMCRANYBV-LXEMEFDRSA-N 0 0 457.614 4.785 1 30 JJEFRN C/C(=N\OCCSc1nnnn1C)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 ZINC000028759935 563078037 /nfs/dbraw/zinc/07/80/37/563078037.db2.gz LASGLOVVNQXZKR-WGOQTCKBSA-N 0 0 487.626 4.927 1 30 JJEFRN CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccc(C(F)(F)F)nc1)NC(=O)c1cccc(Cl)c1 ZINC000028866509 563083823 /nfs/dbraw/zinc/08/38/23/563083823.db2.gz GYZZBDLKKNZTQP-HNNXBMFYSA-N 0 0 493.704 4.542 1 30 JJEFRN O=C(/C=C/c1cccc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)c1)c1ccccc1 ZINC000028891016 563085113 /nfs/dbraw/zinc/08/51/13/563085113.db2.gz LUNXUSDVJBVUPA-XXFRDUSWSA-N 0 0 477.004 4.798 1 30 JJEFRN 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456.571 4.865 1 30 JJEFRN COc1ccc(CCCC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1 ZINC000027426709 563043927 /nfs/dbraw/zinc/04/39/27/563043927.db2.gz QVPDOOUPVPVKSS-ZTTYKKJNSA-N 0 0 458.595 4.638 1 30 JJEFRN CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000027627377 563047415 /nfs/dbraw/zinc/04/74/15/563047415.db2.gz SMVXLOMVFFIDPP-DFBJGRDBSA-N 0 0 450.579 4.670 1 30 JJEFRN C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC1CCCCC1)CC(=O)NO)C(C)(C)C)c1ccccc1 ZINC000027649231 563048540 /nfs/dbraw/zinc/04/85/40/563048540.db2.gz NKFQHGPGJWLOIN-ZFJSRUIDSA-N 0 0 473.658 4.657 1 30 JJEFRN Cn1cncc1[C@H](OCc1cn(CC#N)c(=O)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 ZINC000028374694 563062573 /nfs/dbraw/zinc/06/25/73/563062573.db2.gz HOZRKIFTGIPXPR-AREMUKBSSA-N 0 0 469.932 4.604 1 30 JJEFRN CC(C)(C)c1ccc(CN(O)C(=S)NCc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 ZINC000028459098 563064397 /nfs/dbraw/zinc/06/43/97/563064397.db2.gz JXMWGOZLIQJOCG-UHFFFAOYSA-N 0 0 456.033 4.686 1 30 JJEFRN CCN1C2=N[C@H](Cc3ccccc3)CN2c2c(nc(C#Cc3ccccc3)n2Cc2ccccc2)C1=O ZINC000028478069 563066183 /nfs/dbraw/zinc/06/61/83/563066183.db2.gz MXSNFDDLEOXQNF-AREMUKBSSA-N 0 0 485.591 4.594 1 30 JJEFRN N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Oc2ccccc2)cc1 ZINC000028529954 563068499 /nfs/dbraw/zinc/06/84/99/563068499.db2.gz YUYWSKXPXLUJNA-UHFFFAOYSA-N 0 0 466.545 4.781 1 30 JJEFRN COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(Br)=CC3=O)c2[nH]c3ccccc3c2c1C ZINC000028530790 563068879 /nfs/dbraw/zinc/06/88/79/563068879.db2.gz DDOZEIDLSMQYJJ-UHFFFAOYSA-N 0 0 476.286 4.531 1 30 JJEFRN N#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2)C(=O)c2ccc3ccccc3n2)cc1 ZINC000028564867 563069326 /nfs/dbraw/zinc/06/93/26/563069326.db2.gz POQMRAAOGZQAAM-UHFFFAOYSA-N 0 0 476.515 4.728 1 30 JJEFRN CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3OCC4=CC(=O)CCC4=C23)cc1 ZINC000028703594 563075049 /nfs/dbraw/zinc/07/50/49/563075049.db2.gz UZRSCKHSQPJWCB-JFAIYWTASA-N 0 0 485.546 4.938 1 30 JJEFRN N#Cc1ccc(Cn2cncc2[C@@H](O)c2ccc3c(c2)c(-c2cccc(Cl)c2)cc2nnnn23)cc1 ZINC000028712107 563076788 /nfs/dbraw/zinc/07/67/88/563076788.db2.gz MPLPDZAVWNUZBT-MHZLTWQESA-N 0 0 491.942 4.796 1 30 JJEFRN CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccc(Cl)nc1)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000028866443 563083724 /nfs/dbraw/zinc/08/37/24/563083724.db2.gz RDYVNHCZIOVQOV-OAHLLOKOSA-N 0 0 493.704 4.542 1 30 JJEFRN O=C(NCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1 ZINC000028868948 563083901 /nfs/dbraw/zinc/08/39/01/563083901.db2.gz UVSFXLJLPPIILC-UHFFFAOYSA-N 0 0 478.423 4.945 1 30 JJEFRN CCOc1cc2ncnc(C#C[C@](C)(Cc3ccccc3)[NH+]3CCC(C(=O)[O-])CC3)c2cc1OCC ZINC000028951240 563087073 /nfs/dbraw/zinc/08/70/73/563087073.db2.gz GRSVZOBWWBQUNG-GDLZYMKVSA-N 0 0 487.600 4.577 1 30 JJEFRN CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029041275 563091647 /nfs/dbraw/zinc/09/16/47/563091647.db2.gz UGGGUUOMJJSLOR-FJEPWZHXSA-N 0 0 455.562 4.563 1 30 JJEFRN COC(=O)[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)CCCCCCCC(=O)NO ZINC000029123950 563094358 /nfs/dbraw/zinc/09/43/58/563094358.db2.gz CKSGUYGGVBFTEX-SANMLTNESA-N 0 0 490.600 4.943 1 30 JJEFRN CNC(=NS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CN(c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000029128298 563096156 /nfs/dbraw/zinc/09/61/56/563096156.db2.gz CEZHVSPQTPZNAG-OAQYLSRUSA-N 0 0 487.412 4.636 1 30 JJEFRN C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C/C=C1\[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000029390225 563101577 /nfs/dbraw/zinc/10/15/77/563101577.db2.gz QNCNCHBOPZBLDS-VXXZOZLVSA-N 0 0 462.583 4.842 1 30 JJEFRN C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2ccc(F)cc2Cl)c(Cl)c1 ZINC000034802659 563116077 /nfs/dbraw/zinc/11/60/77/563116077.db2.gz OCHNDLRNKXIWHR-VIFPVBQESA-N 0 0 471.341 4.504 1 30 JJEFRN CCCCCCCCOc1c(Br)cc(C[NH2+]CCC[P@@](=O)([O-])O)cc1OC ZINC000036178189 563123423 /nfs/dbraw/zinc/12/34/23/563123423.db2.gz WECRLAZSZWCWDE-UHFFFAOYSA-N 0 0 466.353 4.854 1 30 JJEFRN O=C1CCC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc([N+](=O)[O-])ccc1NC3=NC1CCCCC1 ZINC000036382956 563128216 /nfs/dbraw/zinc/12/82/16/563128216.db2.gz AHBGKAXKBWSIGC-XZCZZWIYSA-N 0 0 451.571 4.713 3 30 JJEFRN COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc2ccccc21 ZINC000036388603 563129550 /nfs/dbraw/zinc/12/95/50/563129550.db2.gz MSWNADGXFQZSMC-WIOPSUGQSA-N 0 0 451.526 4.785 3 30 JJEFRN COc1cccc(-c2cc([N+](=O)[O-])cc3cc([C@@](O)(c4cncn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040409148 563140485 /nfs/dbraw/zinc/14/04/85/563140485.db2.gz PBMKCIIZEGBJQL-MHZLTWQESA-N 0 0 480.480 4.906 1 30 JJEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@H](c4ccc(OC)cc4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040565248 563145453 /nfs/dbraw/zinc/14/54/53/563145453.db2.gz GGQLCHJDKBKVJS-NNYUPDHLSA-N 0 0 468.590 4.732 1 30 JJEFRN C=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccccc4OC)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000040565132 563145470 /nfs/dbraw/zinc/14/54/70/563145470.db2.gz FLJJUUNTCCLOAK-TUZKMTEWSA-N 0 0 468.590 4.732 1 30 JJEFRN CCCCC[C@@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1 ZINC000040568601 563146292 /nfs/dbraw/zinc/14/62/92/563146292.db2.gz VOFABRGUARUNEC-DLBZAZTESA-N 0 0 450.304 4.729 1 30 JJEFRN C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCOc2ccccc2)nn1 ZINC000040934093 563157235 /nfs/dbraw/zinc/15/72/35/563157235.db2.gz POCHLSFKFWEKAX-SFUJYVBYSA-N 0 0 486.616 4.502 1 30 JJEFRN Cc1ccccc1NC(=NC#N)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 ZINC000040934237 563157354 /nfs/dbraw/zinc/15/73/54/563157354.db2.gz PYCOWBKIEGQYCZ-XMMPIXPASA-N 0 0 494.020 4.645 1 30 JJEFRN CC(C)[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1C(=NC#N)Nc1cccc2[nH]ccc21 ZINC000040934772 563157584 /nfs/dbraw/zinc/15/75/84/563157584.db2.gz AIVGDFICOSXLFZ-QFIPXVFZSA-N 0 0 463.973 4.945 1 30 JJEFRN C=CCN(c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1Cl ZINC000040955246 563160714 /nfs/dbraw/zinc/16/07/14/563160714.db2.gz NPQCUKWVPMFTSZ-GOSISDBHSA-N 0 0 497.322 4.627 1 30 JJEFRN C/C(=C\[C@H](O)[C@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000042851207 563162858 /nfs/dbraw/zinc/16/28/58/563162858.db2.gz USYORMLHRJBQQS-OBMVDCASSA-N 0 0 488.709 4.826 1 30 JJEFRN CCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439726 563169964 /nfs/dbraw/zinc/16/99/64/563169964.db2.gz WNCMKZYTLBIUSK-JOCHJYFZSA-O 0 0 468.592 4.695 1 30 in-vitro JJEFRN COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1cccc(Cl)c1 ZINC000045252901 563182000 /nfs/dbraw/zinc/18/20/00/563182000.db2.gz SDQLBDRXSGIPPW-UHFFFAOYSA-N 0 0 454.910 4.618 1 30 JJEFRN COC(=O)[C@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N)C(C)C ZINC000045337329 563190493 /nfs/dbraw/zinc/19/04/93/563190493.db2.gz QBLNWIRPBUTGHP-HXUWFJFHSA-N 0 0 485.371 4.840 1 30 JJEFRN CCO[C@@H](C)Oc1c(OC)cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000045355436 563192330 /nfs/dbraw/zinc/19/23/30/563192330.db2.gz MNLVCZCGTWEMRN-CNZMBBPSSA-N 0 0 472.534 4.787 1 30 JJEFRN C/N=C/C(=O)c1ccc(Cn2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)cc1 ZINC000049034284 563198458 /nfs/dbraw/zinc/19/84/58/563198458.db2.gz PVGZEPOYEQBVCV-LUOAPIJWSA-N 0 0 489.316 4.708 1 30 JJEFRN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CCOCC2)cn1 ZINC000049113037 563202597 /nfs/dbraw/zinc/20/25/97/563202597.db2.gz KVPCAWMJGFMDHN-HWKANZROSA-N 0 0 450.546 4.884 1 30 JJEFRN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCC1CCCC1 ZINC000049803315 563204114 /nfs/dbraw/zinc/20/41/14/563204114.db2.gz LDUQBTSQRBEKFB-BPEYIBCPSA-N 0 0 488.665 4.874 1 30 JJEFRN C=C(C)c1csc(NC(=O)[C@@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1 ZINC000049808104 563204256 /nfs/dbraw/zinc/20/42/56/563204256.db2.gz WQXBIOGCALFENS-FQEVSTJZSA-N 0 0 460.621 4.651 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(/N=C/c4cccc(C)c4)c2c(C)c1C3 ZINC000049807941 563204290 /nfs/dbraw/zinc/20/42/90/563204290.db2.gz VZLITEUYTKIHJE-BEXYWKQTSA-N 0 0 493.563 4.837 1 30 JJEFRN CC(/C=C/[C@H](O)C(C)(C)O)=C\C=C\C(C)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(C)CO ZINC000049867540 563204423 /nfs/dbraw/zinc/20/44/23/563204423.db2.gz WKAINZFICWJPQH-ABJCVWSFSA-N 0 0 486.693 4.658 1 30 JJEFRN CC(C)(C)c1cc(C#N)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1 ZINC000058502091 563206702 /nfs/dbraw/zinc/20/67/02/563206702.db2.gz KJWKMQQIAZPRNY-UHFFFAOYSA-N 0 0 485.584 4.541 1 30 JJEFRN C[C@@]12C[C@]3(OC1=O)C1=CC(=O)[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@]1(C)CC[C@@]3(C)C[C@@H]2O ZINC000100783349 571839470 /nfs/dbraw/zinc/83/94/70/571839470.db2.gz PTBIPWZVPOYGSK-PTPQTHSLSA-N 0 0 484.677 4.978 1 30 endogenous,in-man JJEFRN Cc1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008667143 525966360 /nfs/dbraw/zinc/96/63/60/525966360.db2.gz QGMUJAJUHIUGKH-CTPANLQCSA-N 0 0 459.553 4.599 1 30 JJEFRN COc1c(O)ccc2c1C#CCc1cc(cc(OC3CCCCC3)c1O)CC[C@@H](O)CC(=O)CC2 ZINC000085626685 560069128 /nfs/dbraw/zinc/06/91/28/560069128.db2.gz IPXGOHFZMPJCOF-JOCHJYFZSA-N 0 0 478.585 4.611 1 30 biogenic,in-vitro JJEFRN C=C(C)[C@H](O)Cc1c(OC)c(OC)cc2oc3cc(OC)c(CC=C(C)C)c(O)c3c(=O)c21 ZINC000014727654 560099756 /nfs/dbraw/zinc/09/97/56/560099756.db2.gz IUZNOAOULJFDJI-QGZVFWFLSA-N 0 0 454.519 4.666 1 30 endogenous,in-man JJEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C=CC(=O)[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000003978207 560192214 /nfs/dbraw/zinc/19/22/14/560192214.db2.gz IYBDWVUOOFQLSF-YBCYQMNNSA-N 0 0 482.573 4.561 1 30 in-vitro JJEFRN N#Cc1cc2cc(OCc3cccc([C@@]4(O)C[C@@H]5OC[C@H](C4)O5)n3)ccc2c(-c2ccoc2)c1 ZINC000000599118 562918385 /nfs/dbraw/zinc/91/83/85/562918385.db2.gz LBKHEHIDDIEBSX-FDJWOJMMSA-N 0 0 454.482 4.668 1 30 JJEFRN Cn1cncc1[C@@H](OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 ZINC000000603774 562918610 /nfs/dbraw/zinc/91/86/10/562918610.db2.gz ZIBOWPSGINTRQG-VWLOTQADSA-N 0 0 485.450 4.853 1 30 JJEFRN CCCC[C@H]1CN(c2cccc(C)c2C)CC(=O)N1Cc1cncn1Cc1ccc(C#N)cc1 ZINC000003822426 562929282 /nfs/dbraw/zinc/92/92/82/562929282.db2.gz KILJUGHZWYLWPT-VWLOTQADSA-N 0 0 455.606 4.828 1 30 JJEFRN COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3Br)c2cc1OC ZINC000003832349 562929565 /nfs/dbraw/zinc/92/95/65/562929565.db2.gz BUNVPCNGNRRKAZ-UHFFFAOYSA-N 0 0 474.311 4.656 1 30 JJEFRN N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N=C(NO)Nc2ccc(Cl)cc2)cc1 ZINC000006010144 562936316 /nfs/dbraw/zinc/93/63/16/562936316.db2.gz YNFOQKJXTTXGDW-UHFFFAOYSA-N 0 0 477.329 4.793 1 30 JJEFRN C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cc(Cl)ccc1C#N ZINC000013444892 562963961 /nfs/dbraw/zinc/96/39/61/562963961.db2.gz LICYLWNJJCPFSD-HYARGMPZSA-N 0 0 469.925 4.865 1 30 JJEFRN Nc1ccccc1NC(=O)C#Cc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000013493401 562970315 /nfs/dbraw/zinc/97/03/15/562970315.db2.gz DMOIWKDIGHSYIE-UHFFFAOYSA-N 0 0 467.550 4.727 1 30 JJEFRN CC[C@@]1(c2cccc(Oc3cc([C@@](C)(O)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523539 562971125 /nfs/dbraw/zinc/97/11/25/562971125.db2.gz ZCCICPFBBPENMT-IZLXSDGUSA-N 0 0 472.589 4.630 1 30 JJEFRN CNC(=NS(=O)(=O)c1ccccc1Cl)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1 ZINC000013559244 562974778 /nfs/dbraw/zinc/97/47/78/562974778.db2.gz YHEFFMMBNKEYRJ-IBGZPJMESA-N 0 0 487.412 4.761 1 30 JJEFRN Cc1ncc([C@@H](OCc2c(-c3cccc(Cl)c3)cc(C#N)c(=O)n2C)c2ccc(C#N)cc2)n1C ZINC000013587401 562977184 /nfs/dbraw/zinc/97/71/84/562977184.db2.gz JGXPXXUUXXPAIZ-SANMLTNESA-N 0 0 483.959 4.797 1 30 JJEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@](C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1 ZINC000013815619 562996359 /nfs/dbraw/zinc/99/63/59/562996359.db2.gz KPIFRPMQDZVXAM-XMMPIXPASA-N 0 0 453.878 4.837 1 30 JJEFRN CCCCC1=CC2=C(c3ccco3)C(=O)[C@@](C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1 ZINC000013815616 562996368 /nfs/dbraw/zinc/99/63/68/562996368.db2.gz KPIFRPMQDZVXAM-DEOSSOPVSA-N 0 0 453.878 4.837 1 30 JJEFRN C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O ZINC000013817030 562996614 /nfs/dbraw/zinc/99/66/14/562996614.db2.gz XMUPAAIHKAIUSU-NYHFZMIOSA-N 0 0 456.535 4.804 1 30 JJEFRN CC(C)OCCCN1C=C2C(=CC(=O)[C@](C)(OC(=O)C3CCCC3)C2=O)C=C1c1ccsc1 ZINC000013817887 562996934 /nfs/dbraw/zinc/99/69/34/562996934.db2.gz AKVBDRGMEIMICR-SANMLTNESA-N 0 0 469.603 4.674 1 30 JJEFRN Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccc(Cl)cc1)=NC2 ZINC000013821104 562997599 /nfs/dbraw/zinc/99/75/99/562997599.db2.gz OXOLFKDINHNNHZ-UHFFFAOYSA-N 0 0 491.982 4.911 1 30 JJEFRN C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](O)C1)O2 ZINC000014165257 563005568 /nfs/dbraw/zinc/00/55/68/563005568.db2.gz ZKIKAHJTOCTYNQ-NHYARIHUSA-N 0 0 498.660 4.894 1 30 JJEFRN C=C(C)[C@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O ZINC000014711647 563006251 /nfs/dbraw/zinc/00/62/51/563006251.db2.gz XOPDZJVJVVORSL-CMJOXMDJSA-N 0 0 456.535 4.804 1 30 JJEFRN N#Cc1ncc2nc1OCCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2 ZINC000014958284 563008059 /nfs/dbraw/zinc/00/80/59/563008059.db2.gz MYBSDQSSMZDGHR-UHFFFAOYSA-N 0 0 485.957 4.656 1 30 JJEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C ZINC000015156085 563011245 /nfs/dbraw/zinc/01/12/45/563011245.db2.gz RGZKHYXCYJSLDP-BKKMRIRYSA-N 0 0 490.637 4.698 1 30 JJEFRN C=C1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCCl ZINC000027199873 563041415 /nfs/dbraw/zinc/04/14/15/563041415.db2.gz VFCJIKCFYWFEPH-XIHSYXDESA-N 0 0 497.028 4.671 1 30 JJEFRN Cc1ccccc1CN1CCc2ccccc2[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O ZINC000027862569 563052158 /nfs/dbraw/zinc/05/21/58/563052158.db2.gz ATJPCVSJAZCTKM-LJAQVGFWSA-N 0 0 475.596 4.527 1 30 JJEFRN CC[C@@]12Cc3cc(OCC(=O)OC[C@@H]4COC(C)(C)O4)c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027983796 563053657 /nfs/dbraw/zinc/05/36/57/563053657.db2.gz QMICVNIAYITING-IQMFZBJNSA-N 0 0 469.361 4.766 1 30 JJEFRN CC(C)=CC[C@H](OC(=O)COc1ccc2ccccc2c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000028772165 563079277 /nfs/dbraw/zinc/07/92/77/563079277.db2.gz VEIVPBUPPBVIBG-DEOSSOPVSA-N 0 0 472.493 4.904 1 30 JJEFRN N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1cccc(Oc2ccccc2)c1 ZINC000028827277 563083007 /nfs/dbraw/zinc/08/30/07/563083007.db2.gz MJYPKSHFJYSQJY-UHFFFAOYSA-N 0 0 466.545 4.781 1 30 JJEFRN CSc1ccc(-c2c([C@@H]3CCC(F)(F)C[C@@H]3C(=O)NCC#N)nnn2Cc2ccccc2)cc1 ZINC000028898032 563085889 /nfs/dbraw/zinc/08/58/89/563085889.db2.gz VSXIBNPUZDZFBP-RTWAWAEBSA-N 0 0 481.572 4.874 1 30 JJEFRN COc1cccc(C[C@@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)c1 ZINC000028953748 563088006 /nfs/dbraw/zinc/08/80/06/563088006.db2.gz NRNSYHAUGKDTFN-HHHXNRCGSA-N 0 0 467.631 4.906 1 30 JJEFRN CN(C)c1ccc(C[C@@]23CCC(=O)C=C2CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C3)cc1 ZINC000028953818 563088010 /nfs/dbraw/zinc/08/80/10/563088010.db2.gz NOVQUKIJRZVSGN-MUUNZHRXSA-N 0 0 480.674 4.963 1 30 JJEFRN CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000028953782 563088024 /nfs/dbraw/zinc/08/80/24/563088024.db2.gz MEZKIIXLYYRZES-AREMUKBSSA-N 0 0 482.602 4.805 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(C)cc2)c1C3 ZINC000029126932 563095313 /nfs/dbraw/zinc/09/53/13/563095313.db2.gz XPFHIIVICHGEGP-NVIKKKOISA-N 0 0 479.536 4.529 1 30 JJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2ccc(Cl)cc2)c1C3 ZINC000029127458 563095757 /nfs/dbraw/zinc/09/57/57/563095757.db2.gz SBHUKVIQBNLYPV-PDCLKMPQSA-N 0 0 499.954 4.874 1 30 JJEFRN C[C@@H]1C(=O)N(C)c2cccc3ccc(cc32)Oc2cc(ccc2C#N)Cn2cncc2CN1C ZINC000029486369 563105585 /nfs/dbraw/zinc/10/55/85/563105585.db2.gz UJRNHAPUICJBGE-GOSISDBHSA-N 0 0 451.530 4.545 1 30 JJEFRN CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1CC2(C=C(Cl)C(=O)C(Cl)=C2)O[C@H]1O ZINC000034208754 563112526 /nfs/dbraw/zinc/11/25/26/563112526.db2.gz NGXMXBNROHVABT-JSWNYRKASA-N 0 0 456.410 4.886 1 30 JJEFRN C[C@@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)c(F)c1 ZINC000034802688 563116155 /nfs/dbraw/zinc/11/61/55/563116155.db2.gz GPWRJFUTVCMMMI-VIFPVBQESA-N 0 0 471.341 4.504 1 30 JJEFRN C[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)c(F)c1 ZINC000034802689 563116159 /nfs/dbraw/zinc/11/61/59/563116159.db2.gz GPWRJFUTVCMMMI-SECBINFHSA-N 0 0 471.341 4.504 1 30 JJEFRN N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(/C=C/CO)cc3)C2=S)cc1C(F)(F)F ZINC000034808590 563116508 /nfs/dbraw/zinc/11/65/08/563116508.db2.gz QWCHNZBCNLJGDQ-HNQUOIGGSA-N 0 0 457.477 4.643 1 30 JJEFRN N#Cc1cnc2ccc(NCc3ccc(S(N)(=O)=O)cc3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000036177471 563123422 /nfs/dbraw/zinc/12/34/22/563123422.db2.gz YEDYIUQAVVSFRJ-UHFFFAOYSA-N 0 0 481.940 4.902 1 30 JJEFRN CCCCCCCCCCCCn1nnc(CC(=O)Nc2c(OC)cc(OC)cc2OC)n1 ZINC000036331053 563126105 /nfs/dbraw/zinc/12/61/05/563126105.db2.gz WWPYXOIAKWVXQD-UHFFFAOYSA-N 0 0 461.607 4.801 1 30 JJEFRN CCCCCCCCCCCCc1nnn(CC(=O)Nc2c(OC)cc(OC)cc2OC)n1 ZINC000036331116 563126122 /nfs/dbraw/zinc/12/61/22/563126122.db2.gz HSLUXBPFLHOFLX-UHFFFAOYSA-N 0 0 461.607 4.801 1 30 JJEFRN COc1ccc([C@]23Cc4cc(C#N)ccc4[C@H](O2)c2c(cc(C)n(Cc4ccccc4)c2=O)O3)cc1 ZINC000036379246 563127451 /nfs/dbraw/zinc/12/74/51/563127451.db2.gz TVNBYDKFSZMKBW-JDXGNMNLSA-N 0 0 476.532 4.993 1 30 JJEFRN C=CCCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)ccc1Br ZINC000036383140 563128310 /nfs/dbraw/zinc/12/83/10/563128310.db2.gz VGTWUSXWMYAIOJ-UHFFFAOYSA-N 0 0 459.203 4.979 3 30 JJEFRN COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cc(C)oc1C(F)(F)F ZINC000036388591 563129540 /nfs/dbraw/zinc/12/95/40/563129540.db2.gz HHKBKPFHQFBJAS-PKOBYXMFSA-N 0 0 473.451 4.552 3 30 JJEFRN N#Cc1ccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)[nH]c2c1 ZINC000038942111 563135796 /nfs/dbraw/zinc/13/57/96/563135796.db2.gz AUBVMUJWPOHAEW-UHFFFAOYSA-N 0 0 470.404 4.679 1 30 JJEFRN CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO ZINC000040430484 563143621 /nfs/dbraw/zinc/14/36/21/563143621.db2.gz JJTUZGDFMUDDFR-RNAHPLFWSA-N 0 0 495.579 4.623 1 30 JJEFRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1 ZINC000040466407 563144279 /nfs/dbraw/zinc/14/42/79/563144279.db2.gz AZGKHEZZVSLAMT-XLQNIAEWSA-N 0 0 475.677 4.921 1 30 JJEFRN O=C(NO)[C@H]1C[C@@]12C[C@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc1)NC2=O ZINC000040860875 563150026 /nfs/dbraw/zinc/15/00/26/563150026.db2.gz ULZGDYWMSFUARP-YRKKDBSBSA-N 0 0 479.536 4.554 1 30 JJEFRN C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000040862075 563150268 /nfs/dbraw/zinc/15/02/68/563150268.db2.gz JDLZAZIAVULNSS-NQBNDSGGSA-N 0 0 454.519 4.725 1 30 JJEFRN CN(CCC#N)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccco2)C(C)(C)C)c1O ZINC000040866577 563151234 /nfs/dbraw/zinc/15/12/34/563151234.db2.gz SCSNKXZAGMCAGA-SFHVURJKSA-N 0 0 454.556 4.765 1 30 JJEFRN CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3cccc4ccccc34)nn2)O1 ZINC000040935984 563157798 /nfs/dbraw/zinc/15/77/98/563157798.db2.gz HWWYXVPSARVTHY-YXFRCJLQSA-N 0 0 458.606 4.834 1 30 JJEFRN N#Cc1nc2c(ncn2CCCO)c(NCc2cccc(-c3cc(Cl)cc(Cl)c3)c2)n1 ZINC000040954252 563160455 /nfs/dbraw/zinc/16/04/55/563160455.db2.gz BABOXQWWOWUXJX-UHFFFAOYSA-N 0 0 453.333 4.666 1 30 JJEFRN CC1=C2[C@H]3C=C(C)C(=O)C[C@H]3[C@H](C)C[C@@]2([C@@]23C[C@@H](C)[C@@H]4CC(=O)C(C)=C[C@@H]4C2=C(C)C(=O)O3)OC1=O ZINC000042876405 563163020 /nfs/dbraw/zinc/16/30/20/563163020.db2.gz KFBJGXFXBDVQQJ-NIKNNLPWSA-N 0 0 490.596 4.593 1 30 JJEFRN C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000043072387 563166410 /nfs/dbraw/zinc/16/64/10/563166410.db2.gz MXYCIYIEDBDHNI-GFCCVEGCSA-N 0 0 486.409 4.643 1 30 JJEFRN O=C(Nc1ncccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450449 563170049 /nfs/dbraw/zinc/17/00/49/563170049.db2.gz RAONZHFWWCTJAB-UHFFFAOYSA-N 0 0 491.154 4.789 1 30 JJEFRN CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC(=O)C(=O)C1OCC(C)=O ZINC000043677152 563171003 /nfs/dbraw/zinc/17/10/03/563171003.db2.gz RICBOIUFRFESCW-OFNKIYASSA-N 0 0 470.603 4.672 1 30 JJEFRN CCCCCCCCCCCCCCCCCCOC(=O)COC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO ZINC000044117600 563171709 /nfs/dbraw/zinc/17/17/09/563171709.db2.gz JWCPWVLALGNWAE-XUZZJYLKSA-N 0 0 486.646 4.856 1 30 JJEFRN COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccccc1Br ZINC000045255674 563182627 /nfs/dbraw/zinc/18/26/27/563182627.db2.gz LECUQTVUYWNNBS-UHFFFAOYSA-N 0 0 499.361 4.727 1 30 JJEFRN Cc1cc(C)cc(Sc2c(I)c(=O)[nH]c(C)c2Cn2cccc2C#N)c1 ZINC000045290795 563184998 /nfs/dbraw/zinc/18/49/98/563184998.db2.gz LLXWINODJGGYQD-UHFFFAOYSA-N 0 0 475.355 4.777 1 30 JJEFRN CCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1 ZINC000045337192 563190424 /nfs/dbraw/zinc/19/04/24/563190424.db2.gz GIRSNKRRSYXJKZ-SFHVURJKSA-N 0 0 471.932 4.661 1 30 JJEFRN COC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N)C(C)C ZINC000045337327 563190486 /nfs/dbraw/zinc/19/04/86/563190486.db2.gz QBLNWIRPBUTGHP-FQEVSTJZSA-N 0 0 485.371 4.840 1 30 JJEFRN CNC(=NS(=O)(=O)c1ccc(F)cc1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000049021806 563197849 /nfs/dbraw/zinc/19/78/49/563197849.db2.gz RVRXQJOOVUCQBQ-QFIPXVFZSA-N 0 0 470.957 4.793 1 30 JJEFRN C=CCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049034597 563198439 /nfs/dbraw/zinc/19/84/39/563198439.db2.gz GKJXGTUYSYXWBQ-QHCPKHFHSA-N 0 0 452.558 4.965 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(/N=C/c4ccc(C)cc4)c2c(C)c1C3 ZINC000049803264 563204117 /nfs/dbraw/zinc/20/41/17/563204117.db2.gz BHFLQHMOBGEHQA-BEXYWKQTSA-N 0 0 493.563 4.837 1 30 JJEFRN C=C[C@@](C)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O ZINC000049872100 563204426 /nfs/dbraw/zinc/20/44/26/563204426.db2.gz ZTNQJRLNKSLKMO-QQYBNUSVSA-N 0 0 478.670 4.925 1 30 JJEFRN CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000062234196 717131990 /nfs/dbraw/zinc/13/19/90/717131990.db2.gz LFUDDCMNKWEORN-BREAQWACSA-O 0 0 494.630 4.988 1 30 in-vitro,metabolite JJEFRN CCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000059111145 717131095 /nfs/dbraw/zinc/13/10/95/717131095.db2.gz 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C=C[C@]1(C)CC[C@@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C ZINC000031500066 563108105 /nfs/dbraw/zinc/10/81/05/563108105.db2.gz PEYTUVXFLCCGCC-YYGVREGISA-N 0 0 451.655 4.813 1 30 JJEFRN CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]2C[C@H](O)[C@@H](C(C)=O)[C@H](C=O)[C@@]12C ZINC000032296828 563109663 /nfs/dbraw/zinc/10/96/63/563109663.db2.gz UFBZWPSQIJARTK-QMHVTLFBSA-N 0 0 460.655 4.978 1 30 JJEFRN C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3coc4c3C(=O)CCC4)cc2s1 ZINC000033445033 563110597 /nfs/dbraw/zinc/11/05/97/563110597.db2.gz OZGZVNGPXRIXRH-UHFFFAOYSA-N 0 0 471.560 4.665 1 30 JJEFRN CC[C@H](CO)NC(=[NH2+])c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1 ZINC000034802774 563116215 /nfs/dbraw/zinc/11/62/15/563116215.db2.gz NUVVQXBPNPLGQY-GFCCVEGCSA-N 0 0 467.378 4.755 1 30 JJEFRN C#CCN1c2cccc(Br)c2[C@@]2(O[C@H](COc3ccccc3)CC3=CCC[C@H]32)C1=O ZINC000036381959 563127821 /nfs/dbraw/zinc/12/78/21/563127821.db2.gz YUMHUODANKXOKJ-WZOHSFFVSA-N 0 0 464.359 4.829 1 30 JJEFRN 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485.709 4.914 1 30 JJEFRN CCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccccc3[C@]3(OC(=O)c4ccccc4)CCO[C@H]23)C1=O ZINC000040564329 563145382 /nfs/dbraw/zinc/14/53/82/563145382.db2.gz NZBFRSAPDRHOSC-ZGIBFIJWSA-N 0 0 473.569 4.970 1 30 JJEFRN C#CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O ZINC000040566928 563145840 /nfs/dbraw/zinc/14/58/40/563145840.db2.gz PBWWUIGNFQKULA-PGVCKJCBSA-N 0 0 472.581 4.526 1 30 JJEFRN N#CC(CCSC(=S)N1CCN(c2ncccn2)CC1)(c1ccccc1)c1ccccc1 ZINC000040567729 563146112 /nfs/dbraw/zinc/14/61/12/563146112.db2.gz BMZRUNORLHHEGT-UHFFFAOYSA-N 0 0 459.644 4.517 1 30 JJEFRN C=CCCC(=O)O[C@@H]1[C@H](O)c2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c32)OC1(C)C ZINC000040763112 563147873 /nfs/dbraw/zinc/14/78/73/563147873.db2.gz CFYYMOIDYKSHIJ-VSGBNLITSA-N 0 0 487.552 4.936 1 30 JJEFRN O=C(NO)[C@H]1C[C@@]12C[C@@H](c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)NC2=O ZINC000040863705 563150697 /nfs/dbraw/zinc/15/06/97/563150697.db2.gz GXZZJHWSDNUEIM-ZCAZLTSLSA-N 0 0 497.526 4.693 1 30 JJEFRN CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccc(OC(C)(C)C)cc1 ZINC000043706549 563171034 /nfs/dbraw/zinc/17/10/34/563171034.db2.gz HUVWDTWYTQDUQC-AOYPEHQESA-N 0 0 462.675 4.855 1 30 JJEFRN CCCCCCCCCCCCCCCC(=O)NC[C@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000043967770 563171467 /nfs/dbraw/zinc/17/14/67/563171467.db2.gz FTNRDGGWZSBGKV-QHCPKHFHSA-O 0 0 495.662 4.785 1 30 JJEFRN CCCCCCCCCCCCCCCCCCOC(=O)COC1C(=O)C(=O)O[C@@H]1[C@H](O)CO ZINC000044117590 563171701 /nfs/dbraw/zinc/17/17/01/563171701.db2.gz JWCPWVLALGNWAE-ZJSXRUAMSA-N 0 0 486.646 4.856 1 30 JJEFRN CCCCCCCO[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]21 ZINC000044220502 563171963 /nfs/dbraw/zinc/17/19/63/563171963.db2.gz RTJFNUTTWYKJTC-PYFBZWTESA-N 0 0 486.605 4.767 1 30 JJEFRN COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000045335296 563189881 /nfs/dbraw/zinc/18/98/81/563189881.db2.gz RZMBTNJLNUEYLR-UHFFFAOYSA-N 0 0 454.910 4.618 1 30 JJEFRN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000049034312 563198512 /nfs/dbraw/zinc/19/85/12/563198512.db2.gz OOLJOHRMOKSYKO-QPJJXVBHSA-N 0 0 457.559 4.907 1 30 JJEFRN Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@]3(C)C(C)=CC(=O)C[C@H]3[C@]2(C)CCC2=CCOC2=O)cc1 ZINC000053313382 563205854 /nfs/dbraw/zinc/20/58/54/563205854.db2.gz VPWOXFQVHSZXGB-ZEJPXBKLSA-N 0 0 486.630 4.922 1 30 JJEFRN COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccccc4)[nH]c3=O)c2)cc(OC)c1OC ZINC000058538404 563207015 /nfs/dbraw/zinc/20/70/15/563207015.db2.gz VCPJZPLCQNRARB-OUKQBFOZSA-N 0 0 456.498 4.755 1 30 JJEFRN COc1cc(C=C2NC(=NCC3CC3)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 ZINC000058591876 563208156 /nfs/dbraw/zinc/20/81/56/563208156.db2.gz KVCWAGMVKMTMTD-NVIPHDJISA-N 0 0 473.552 4.628 1 30 JJEFRN COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC(C)=C3C4=CC=C5C(=CC(=O)C(=O)C5C)[C@]4(C)CC[C@]32C)C(=O)[C@@H]1O ZINC000084154108 560046164 /nfs/dbraw/zinc/04/61/64/560046164.db2.gz JBKXDADFFNVBTG-ZYWUOJASSA-N 0 0 492.612 4.856 1 30 biogenic,in-vitro JJEFRN C/C1=C\[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)/C=C/c3ccccc3)C1=O)C2(C)C ZINC000103559699 560051578 /nfs/dbraw/zinc/05/15/78/560051578.db2.gz OMBNGHNNZSKBRK-IVLHHNAZSA-N 0 0 464.602 4.738 1 30 biogenic,in-vitro JJEFRN COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC(C)=C3C4=CC=C5C(=CC(=O)C(=O)C5C)[C@]4(C)CC[C@]32C)[C@H](O)[C@@H]1O ZINC000034210843 560087448 /nfs/dbraw/zinc/08/74/48/560087448.db2.gz APGPWXZLGUDEGW-BTAXULIISA-N 0 0 494.628 4.648 1 30 biogenic,in-vitro JJEFRN CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC(=O)[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000003978248 560192253 /nfs/dbraw/zinc/19/22/53/560192253.db2.gz MMQONYKUNYFDEI-LEDOWCESSA-N 0 0 484.589 4.785 1 30 in-vitro JJEFRN CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]43[C@]12C ZINC000004175478 560197219 /nfs/dbraw/zinc/19/72/19/560197219.db2.gz IVHWWYNBMIROCV-IGLDRAQGSA-N 0 0 486.605 4.577 3 30 in-vitro JJEFRN CC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCCO)c2ccc(C(=O)C(C)(C)C)cc2)cc1 ZINC000002014111 562924542 /nfs/dbraw/zinc/92/45/42/562924542.db2.gz NLCGTLYFINISRG-VYIQYICTSA-N 0 0 453.535 4.672 1 30 JJEFRN C=C(C)[C@@H](C[C@@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12)OC(C)=O ZINC000003928252 562930053 /nfs/dbraw/zinc/93/00/53/562930053.db2.gz YHVXAZWWUIIDJA-BSVMTIHTSA-N 0 0 460.567 4.928 1 30 JJEFRN C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1 ZINC000003965256 562931235 /nfs/dbraw/zinc/93/12/35/562931235.db2.gz OQRFYDOAQDEDPP-RROQMOBYSA-N 0 0 490.652 4.753 3 30 JJEFRN C=C(C(=O)O[C@H]1C(=O)C2=C(C)CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@H]2[C@]1(C)O)[C@@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1 ZINC000006019119 562936462 /nfs/dbraw/zinc/93/64/62/562936462.db2.gz FLMOJAVDPIWHCR-HZGZADEXSA-N 0 0 494.628 4.775 1 30 JJEFRN CCCCNC(=S)N(C)/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1 ZINC000013133294 562961535 /nfs/dbraw/zinc/96/15/35/562961535.db2.gz YPTZRPSGOPCLLG-JFLMPSFJSA-N 0 0 470.639 4.578 3 30 JJEFRN Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccc(C#N)cc1)c1ccc(C#N)cc1 ZINC000013554081 562973591 /nfs/dbraw/zinc/97/35/91/562973591.db2.gz WHPKJYJVLZBIAP-GDLZYMKVSA-N 0 0 453.505 4.741 1 30 JJEFRN Cc1cc(C)c(S(=O)(=O)N=C(N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1 ZINC000013559236 562974772 /nfs/dbraw/zinc/97/47/72/562974772.db2.gz RBDSMVUZBCAAEN-JOCHJYFZSA-N 0 0 481.021 4.772 1 30 JJEFRN CC(C)(C)c1ccc(CCCNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 ZINC000013672851 562982741 /nfs/dbraw/zinc/98/27/41/562982741.db2.gz BDRKMSYZBHZIKN-UHFFFAOYSA-N 0 0 451.633 4.503 1 30 JJEFRN C=CCCC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)C[N@H+]1CC(=O)N(CCCC)CCCC ZINC000013780892 562992094 /nfs/dbraw/zinc/99/20/94/562992094.db2.gz YTYSAJVCFCWJDA-TVZXLZGTSA-N 0 0 472.626 4.669 1 30 JJEFRN C[C@]1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(c3cccc(C#N)c3)C=C2C1=O ZINC000013817348 562996792 /nfs/dbraw/zinc/99/67/92/562996792.db2.gz JITOWMFOZSRSIT-MHZLTWQESA-N 0 0 470.550 4.935 1 30 JJEFRN COc1cc(Nc2c(C#N)cnc3cc4c(cc32)ncn4CCN2CCOCC2)c(C)cc1Cl ZINC000013818547 562997016 /nfs/dbraw/zinc/99/70/16/562997016.db2.gz FIWABDXXOFQUGQ-UHFFFAOYSA-N 0 0 476.968 4.502 1 30 JJEFRN Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=N[C@@H]2C ZINC000013821094 562997576 /nfs/dbraw/zinc/99/75/76/562997576.db2.gz VTXDWOOLDDTASH-LJQANCHMSA-N 0 0 489.554 4.958 1 30 JJEFRN C=C(C)[C@@H](C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12)OC(C)=O ZINC000013910029 563004499 /nfs/dbraw/zinc/00/44/99/563004499.db2.gz YHVXAZWWUIIDJA-CQKPTYGDSA-N 0 0 460.567 4.928 1 30 JJEFRN Nc1ccc(CO[C@H]2C(=O)Nc3ccc(Cl)cc3[C@@]2(C#CC2CC2)C(F)(F)F)cc1F ZINC000014944007 563006504 /nfs/dbraw/zinc/00/65/04/563006504.db2.gz ZGNVOHIRCCCIKG-PZJWPPBQSA-N 0 0 452.835 4.812 1 30 JJEFRN Nc1ncc(C#Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)cn1 ZINC000014957129 563007947 /nfs/dbraw/zinc/00/79/47/563007947.db2.gz RZYAXQPODGDVBT-UHFFFAOYSA-N 0 0 465.479 4.720 1 30 JJEFRN C[S@@](=O)c1cc(NCc2c[nH]cn2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977360 563010496 /nfs/dbraw/zinc/01/04/96/563010496.db2.gz VISPUVFNHYLBPQ-HKBQPEDESA-N 0 0 454.918 4.715 1 30 JJEFRN C=CC(=C)CC[C@]1(C)[C@H]2C[C@H](OC(=O)[C@@H](C)CC)C=C3[C@H](OC)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C ZINC000015156086 563011289 /nfs/dbraw/zinc/01/12/89/563011289.db2.gz RGZKHYXCYJSLDP-JRHDJJGLSA-N 0 0 490.637 4.698 1 30 JJEFRN C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](C#Cc2ccc([N+](=O)[O-])cc2)C1C(=O)OCC ZINC000026579115 563031217 /nfs/dbraw/zinc/03/12/17/563031217.db2.gz SZYHWSXMVYZTKX-MUTZGBHFSA-N 0 0 460.486 4.818 1 30 JJEFRN C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(Br)c3)C(=O)CCC2)cc1 ZINC000027313733 563042624 /nfs/dbraw/zinc/04/26/24/563042624.db2.gz WBENKWAUWAAIPF-HNNXBMFYSA-N 0 0 466.379 4.971 1 30 JJEFRN CCCNC(=O)N(O)[C@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028090560 563055604 /nfs/dbraw/zinc/05/56/04/563055604.db2.gz JXEOEDBENBQXNY-QGZVFWFLSA-N 0 0 452.942 4.752 1 30 JJEFRN CCOc1cc2c(cc1OC(C)=O)/C(=N/OC)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 ZINC000028107585 563056303 /nfs/dbraw/zinc/05/63/03/563056303.db2.gz BYJPANILEZPUCK-QKASWYOLSA-N 0 0 457.567 4.997 1 30 JJEFRN N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc([C@@]4(O)C[C@@H]5OC[C@H](C4)O5)c3)cc2n1 ZINC000028252854 563059017 /nfs/dbraw/zinc/05/90/17/563059017.db2.gz GZOVJNIKHQXVIU-FDJWOJMMSA-N 0 0 472.472 4.807 1 30 in-vivo JJEFRN Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1 ZINC000028372137 563062355 /nfs/dbraw/zinc/06/23/55/563062355.db2.gz UXWAVVXCMUJGHD-UHFFFAOYSA-N 0 0 482.602 4.742 1 30 JJEFRN N#Cc1c(NC(=O)c2cccc3ccccc32)sc2c1CCN(S(=O)(=O)c1ccccc1)C2 ZINC000028821924 563080868 /nfs/dbraw/zinc/08/08/68/563080868.db2.gz HEOQTGAUGMPJQO-UHFFFAOYSA-N 0 0 473.579 4.772 1 30 JJEFRN C=C1C=C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]1n1cc(C)c(=O)[nH]c1=O ZINC000028864490 563083586 /nfs/dbraw/zinc/08/35/86/563083586.db2.gz XBAKGFNQGKSSEE-YTMVLYRLSA-N 0 0 492.575 4.864 1 30 JJEFRN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/c2ccc3c(c2)OCO3)OC1=O ZINC000028874059 563084292 /nfs/dbraw/zinc/08/42/92/563084292.db2.gz SPJIFGKDDQXWPU-GECHDWEUSA-N 0 0 464.558 4.538 1 30 JJEFRN O=C(/C(Br)=C(\Br)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000028975632 563090100 /nfs/dbraw/zinc/09/01/00/563090100.db2.gz WQOFQDNLNNQATA-BUHFOSPRSA-N 0 0 456.046 4.844 1 30 JJEFRN CC[C@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2cccc(Cl)c2)c1C3 ZINC000029126795 563095241 /nfs/dbraw/zinc/09/52/41/563095241.db2.gz QEYFTADBFIBVAV-MRHNGCOYSA-N 0 0 499.954 4.874 1 30 JJEFRN CC[C@@]1(O)CC(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/c2cccc(C)c2)c1C3 ZINC000029126890 563095300 /nfs/dbraw/zinc/09/53/00/563095300.db2.gz JNBNXNFEAJVYFB-KALGSATCSA-N 0 0 479.536 4.529 1 30 JJEFRN Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2c[nH]c3ccccc23)[C@@H](c2ccccc2)C1 ZINC000029128888 563096498 /nfs/dbraw/zinc/09/64/98/563096498.db2.gz FZKYRLUFPKMCIV-HHHXNRCGSA-N 0 0 476.584 4.854 1 30 JJEFRN C=C[C@]1(C)C[C@@H](OC(=O)Nc2ccc(OC)cc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(C(=O)C[C@H]2C)[C@@H](C)[C@@H]1O ZINC000029464901 563104054 /nfs/dbraw/zinc/10/40/54/563104054.db2.gz CGKFGFHBDRFFJV-UTWRGIAQSA-N 0 0 483.605 4.786 1 30 JJEFRN C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3F)cc2s1 ZINC000033637385 563110794 /nfs/dbraw/zinc/11/07/94/563110794.db2.gz SOWCDVQJFXDJSI-UHFFFAOYSA-N 0 0 476.511 4.600 1 30 JJEFRN O=[S@@](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccn1)c1nc2cscc2[nH]1 ZINC000034800252 563115217 /nfs/dbraw/zinc/11/52/17/563115217.db2.gz HUZFPCXHCQXQNO-WJOKGBTCSA-N 0 0 493.401 4.877 1 30 JJEFRN O=[S@](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccn1)c1nc2cscc2[nH]1 ZINC000034800249 563115237 /nfs/dbraw/zinc/11/52/37/563115237.db2.gz HUZFPCXHCQXQNO-HKBQPEDESA-N 0 0 493.401 4.877 1 30 JJEFRN CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)c1 ZINC000034802552 563116117 /nfs/dbraw/zinc/11/61/17/563116117.db2.gz HLFQRRCBSFVYFQ-RUZDIDTESA-N 0 0 487.673 4.998 1 30 JJEFRN CSC(C)=NOC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(F)cc1 ZINC000035324704 563120053 /nfs/dbraw/zinc/12/00/53/563120053.db2.gz QNIBDIMAAVRUGH-BHGWPJFGSA-N 0 0 486.497 4.788 1 30 JJEFRN CCCCCCCCn1nnc([C@H](C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 ZINC000036331000 563126095 /nfs/dbraw/zinc/12/60/95/563126095.db2.gz FATLYHZGGUIAQA-HSZRJFAPSA-N 0 0 481.597 4.830 1 30 JJEFRN Cc1cc(S(N)(=O)=O)c(S/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1Cl ZINC000038807646 563135644 /nfs/dbraw/zinc/13/56/44/563135644.db2.gz QFJGKFOVRSXICQ-GFMRDNFCSA-N 0 0 476.967 4.770 1 30 JJEFRN O=C1c2nc(-c3ccccn3)c(-c3ccccn3)nc2C(=O)C(Nc2cc(F)c(F)c(F)c2)=C1Cl ZINC000040393610 563138559 /nfs/dbraw/zinc/13/85/59/563138559.db2.gz CIXOICOZCRAJHE-UHFFFAOYSA-N 0 0 493.832 4.959 1 30 JJEFRN O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCNc1cccc2ccccc21 ZINC000040584259 563146694 /nfs/dbraw/zinc/14/66/94/563146694.db2.gz GQMTVBMNJUQNQV-RUZDIDTESA-N 0 0 469.541 4.525 1 30 JJEFRN C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000040862077 563150230 /nfs/dbraw/zinc/15/02/30/563150230.db2.gz JDLZAZIAVULNSS-UOUKLQQLSA-N 0 0 454.519 4.725 1 30 JJEFRN CC(C)Cc1cc(-c2ccc(CC[NH2+]C[C@H](O)c3ccccc3)cc2)ccc1C(=O)[N-]S(C)(=O)=O ZINC000040891622 563153094 /nfs/dbraw/zinc/15/30/94/563153094.db2.gz FKGYWDPSUXSSQK-MHZLTWQESA-N 0 0 494.657 4.682 1 30 JJEFRN N#CN=C(Nc1cccnc1)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccccc2)C1 ZINC000040919105 563156554 /nfs/dbraw/zinc/15/65/54/563156554.db2.gz LRZLOTKXZHSDAY-JOCHJYFZSA-N 0 0 459.941 4.575 1 30 JJEFRN CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1 ZINC000040936346 563157897 /nfs/dbraw/zinc/15/78/97/563157897.db2.gz SZVFURKQYHRIBV-UHFFFAOYSA-N 0 0 486.620 4.521 1 30 JJEFRN Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1ccc([C@H](C#N)N(C)C)nc1 ZINC000040949975 563159292 /nfs/dbraw/zinc/15/92/92/563159292.db2.gz HHXLKBZSNQNADJ-VWLOTQADSA-N 0 0 480.572 4.822 1 30 JJEFRN C/C(=C\[C@@H](O)[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@]3(O)CC[C@@]21CO3 ZINC000042851215 563162897 /nfs/dbraw/zinc/16/28/97/563162897.db2.gz USYORMLHRJBQQS-ZXYPWFCASA-N 0 0 488.709 4.826 1 30 JJEFRN CCCCCCCOC(=O)N1C(=O)NC(C)=C(C(=O)OCC2CC2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000043273697 563169106 /nfs/dbraw/zinc/16/91/06/563169106.db2.gz LDAFIPFXCYSJRE-NRFANRHFSA-N 0 0 473.526 4.995 1 30 JJEFRN CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC(=O)C(=O)C1OCC(C)=O ZINC000043677148 563170967 /nfs/dbraw/zinc/17/09/67/563170967.db2.gz RICBOIUFRFESCW-NFBKMPQASA-N 0 0 470.603 4.672 1 30 JJEFRN CCCCCCCCCCCCCCCOC(=O)C[C@H](CO)CCn1cnc2c1nc(N)[nH]c2=O ZINC000044118370 563171713 /nfs/dbraw/zinc/17/17/13/563171713.db2.gz RLNVAGMPOMVYBV-OAQYLSRUSA-N 0 0 491.677 4.725 1 30 JJEFRN N=C(N)Nc1nc(-c2cccc(NC(=O)NCC(c3ccccc3)c3ccccc3)c2)cs1 ZINC000045168844 563173903 /nfs/dbraw/zinc/17/39/03/563173903.db2.gz GMFMBDXVGSKDPL-UHFFFAOYSA-N 0 0 456.575 4.669 1 30 JJEFRN O=[N+]([O-])c1cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)c(Cl)cc1Cl ZINC000045322468 563188599 /nfs/dbraw/zinc/18/85/99/563188599.db2.gz CSVCQOFZMVMCPV-QPSGOUHRSA-N 0 0 463.216 4.557 1 30 JJEFRN C=CCOc1ccc2c(C3=C(c4cn(C)c5ccc(Br)cc45)C(=O)NC3=O)coc2c1 ZINC000045497266 563196015 /nfs/dbraw/zinc/19/60/15/563196015.db2.gz UVBDQVKFLGGEKU-UHFFFAOYSA-N 0 0 477.314 4.819 1 30 JJEFRN N#Cc1ccccc1/C=C\C(=O)N1CC[C@H](N(Cc2ccc(F)cc2)Cc2ccccn2)[C@@H](F)C1 ZINC000049048889 563199682 /nfs/dbraw/zinc/19/96/82/563199682.db2.gz FTJYPFRYLYIRQA-ISGGPEQZSA-N 0 0 472.539 4.747 1 30 JJEFRN C=C1C([C@@H](C)[C@H]2CC=C(C)C(=O)O2)=CC[C@]2(C)[C@H]1C[C@]1(O)[C@H]3O[C@]34C=CC(=O)OC(C)(C)[C@@H]4CC[C@@H]21 ZINC000049769968 563203457 /nfs/dbraw/zinc/20/34/57/563203457.db2.gz GQHIKDRJYUFCEK-JMZFCEMOSA-N 0 0 494.628 4.583 1 30 JJEFRN CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C\c1c3cc(OC)cc(F)c3[nH]c1-c1c(C)nn(C)c1C)O2 ZINC000049785469 563203790 /nfs/dbraw/zinc/20/37/90/563203790.db2.gz QVKXSOFEMBBXIZ-SRZZPIQSSA-N 0 0 489.507 4.700 1 30 JJEFRN C=C(C(=O)C=CC(C)=CC=CC(C)(C)O)C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(C)CO ZINC000049872463 563204483 /nfs/dbraw/zinc/20/44/83/563204483.db2.gz PLALDLPGLFATBK-MWLRWVFUSA-N 0 0 484.677 4.867 1 30 JJEFRN CSc1ccc(/C=C(/C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)c2ccc(F)cc2)cc1 ZINC000059260684 563208992 /nfs/dbraw/zinc/20/89/92/563208992.db2.gz DVHRFNSGDJIRSJ-SQTMOLFMSA-N 0 0 462.546 4.923 1 30 JJEFRN CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@@H]2CCCC[C@@H]2C1=O ZINC000100781592 581099049 /nfs/dbraw/zinc/09/90/49/581099049.db2.gz GEJAIAYRQKUFAQ-FDFHNCONSA-N 0 0 466.559 4.780 1 30 JJEFRN CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)C1C(=O)O[C@H]2CCCC[C@@H]2C1=O ZINC000100781605 581099079 /nfs/dbraw/zinc/09/90/79/581099079.db2.gz GEJAIAYRQKUFAQ-FKBYEOEOSA-N 0 0 466.559 4.780 1 30 JJEFRN