smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CCO)sc21 ZINC000013672757 203775679 /nfs/dbraw/zinc/77/56/79/203775679.db2.gz AQZVARLWSXIONB-UHFFFAOYSA-N 0 0 386.860 2.527 1 30 GFEFRN CCNC(=O)CN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O ZINC000003811401 204020013 /nfs/dbraw/zinc/02/00/13/204020013.db2.gz WFJVMQWEDBJEOJ-LEWJYISDSA-N 0 0 379.460 2.774 1 30 GFEFRN O=C1C=CC(O)(C2=C[C@H]3CC=C(F)C=C3N2S(=O)(=O)c2ccccc2)C=C1 ZINC000028118117 204867079 /nfs/dbraw/zinc/86/70/79/204867079.db2.gz REQHXQROAFOIEW-CQSZACIVSA-N 0 0 385.416 2.758 1 30 GFEFRN COC1=C[C@@]2(Oc3ccc(-c4ccccc4C#N)cc3C2=O)C(OC)=C[C@@H]1O ZINC000073166550 205354916 /nfs/dbraw/zinc/35/49/16/205354916.db2.gz PEMMMXHCQNUQQN-HTAPYJJXSA-N 0 0 375.380 2.974 1 30 GFEFRN COc1c(Br)cc(C[C@H](C(=O)[O-])[N+](C)(C)C)cc1Br ZINC000013349842 717107916 /nfs/dbraw/zinc/10/79/16/717107916.db2.gz YTTJUQOKOZNWDP-LLVKDONJSA-O 0 0 396.099 2.922 1 30 GFEFRN CCCCCn1cnc2c1S(=O)(=O)N(C)C(NC(=O)c1ccccc1)=N2 ZINC000005847844 204154532 /nfs/dbraw/zinc/15/45/32/204154532.db2.gz UGHBZMXBKXIHPO-UHFFFAOYSA-N 0 0 375.454 2.700 1 30 GFEFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000049785355 205129413 /nfs/dbraw/zinc/12/94/13/205129413.db2.gz ZFWQAYUQDVYFTI-SFHVURJKSA-N 0 0 399.403 2.850 1 30 GFEFRN CC(=N/N=C1/N=C2N=c3ccccc3=N[C@@H]2S1)c1nc(-c2ccccc2)[nH]c1C ZINC000071418522 205282767 /nfs/dbraw/zinc/28/27/67/205282767.db2.gz BECQWTSXACRHBE-ZNQPLXEFSA-N 0 0 399.483 2.890 1 30 GFEFRN O=C(CCCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)NO ZINC000073137920 205354897 /nfs/dbraw/zinc/35/48/97/205354897.db2.gz KCOMLHYZTSPXJY-UHFFFAOYSA-N 0 0 394.415 2.782 1 30 GFEFRN C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C(C)C)C1 ZINC000061944736 206215065 /nfs/dbraw/zinc/21/50/65/206215065.db2.gz ZANMSWMZLXXXCT-QGZVFWFLSA-N 0 0 399.354 2.554 3 30 GFEFRN COC1=C[C@@H](C)[C@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000014684568 571719743 /nfs/dbraw/zinc/71/97/43/571719743.db2.gz IOSXSVZRTUWBHC-MKGXUSLYSA-N 0 0 388.460 2.819 1 30 endogenous,in-man GFEFRN C=C1C(=O)O[C@H]2C[C@@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@H]12 ZINC000033913585 203787229 /nfs/dbraw/zinc/78/72/29/203787229.db2.gz XZXVQHIRWDNIBV-OEMYIYORSA-N 0 0 390.432 2.671 1 30 GFEFRN COc1ccc(C2=CC3=C(Br)C(=O)[C@](C)(O)C(=O)C3=CO2)cc1 ZINC000008860609 204290933 /nfs/dbraw/zinc/29/09/33/204290933.db2.gz XQTXPVDDWONCBR-QGZVFWFLSA-N 0 0 377.190 2.502 3 30 GFEFRN C[C@@H]1N=C(c2cc(C#N)ccn2)NC1(c1ccc(F)nc1)c1ccc(F)nc1 ZINC000040422664 205065385 /nfs/dbraw/zinc/06/53/85/205065385.db2.gz KLGIIFLXERSHOH-LBPRGKRZSA-N 0 0 376.370 2.704 1 30 GFEFRN N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)NCCCn3ccnc3)cc12 ZINC000072323752 205325118 /nfs/dbraw/zinc/32/51/18/205325118.db2.gz CZRMFAOYWGITGV-UHFFFAOYSA-N 0 0 384.443 2.973 2 30 GFEFRN CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCc1ccc(F)cc1 ZINC000072323531 205325209 /nfs/dbraw/zinc/32/52/09/205325209.db2.gz AVFVUTJSGPFBCB-UHFFFAOYSA-N 0 0 380.379 2.540 2 30 GFEFRN Cc1ccc2c(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cnn2c1 ZINC000073198359 205354873 /nfs/dbraw/zinc/35/48/73/205354873.db2.gz CFAWVGOTSMTFFS-GIJQJNRQSA-N 0 0 387.421 2.514 1 30 GFEFRN CC(C)CCN([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc2ncccc2c1 ZINC000073169693 205355169 /nfs/dbraw/zinc/35/51/69/205355169.db2.gz XUBGKCSUKRWGIB-GOSISDBHSA-N 0 0 393.509 2.802 1 30 GFEFRN COc1ccc(S(=O)(=O)[C@H](Cc2cccc3ccccc32)C(=O)NO)cc1 ZINC000084652365 205397116 /nfs/dbraw/zinc/39/71/16/205397116.db2.gz HSBWZJKAIHGRCK-LJQANCHMSA-N 0 0 385.441 2.739 1 30 GFEFRN C[C@@H]1N=C(c2ccccc2)c2cc(C#CCCCC(=O)NO)ccc2NC1=O ZINC000096916630 206223858 /nfs/dbraw/zinc/22/38/58/206223858.db2.gz ZEZRNDUSXIQAAE-HNNXBMFYSA-N 0 0 375.428 2.892 1 30 GFEFRN CC[C@H](C)C(=O)O[C@H](/C=C/C(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000013335199 291120059 /nfs/dbraw/zinc/12/00/59/291120059.db2.gz TUMGOWVNVIUJQW-XLDLELJVSA-N 0 0 388.416 2.688 1 30 biogenic,in-vitro GFEFRN C#CCNC(=[NH2+])c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)[O-])CC3)cc1 ZINC000003951491 204022533 /nfs/dbraw/zinc/02/25/33/204022533.db2.gz QAFIKBJSAZTLCJ-OAHLLOKOSA-N 0 0 389.455 2.857 1 30 GFEFRN C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(C#N)c1)C(F)(F)F ZINC000013760137 204511954 /nfs/dbraw/zinc/51/19/54/204511954.db2.gz LLXPGIVWJRRJNL-INIZCTEOSA-N 0 0 398.362 2.643 1 30 GFEFRN CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2N2CCCCC2)nc1 ZINC000028565753 204877225 /nfs/dbraw/zinc/87/72/25/204877225.db2.gz PPLVGHATSKRVFN-UHFFFAOYSA-N 0 0 399.398 2.552 1 30 GFEFRN Cc1ccc(C(=O)C(=C2NCCN2)c2c(F)c(F)c(C#N)c(F)c2C#N)cc1 ZINC000045335852 205095202 /nfs/dbraw/zinc/09/52/02/205095202.db2.gz LNVSITXGPRZEMQ-UHFFFAOYSA-N 0 0 382.345 2.900 1 30 GFEFRN CCNC(=NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1C[C@@H](CC)C=N1 ZINC000072123144 205306040 /nfs/dbraw/zinc/30/60/40/205306040.db2.gz MUXQJHWPMFQURI-NSHDSACASA-N 0 0 376.404 2.687 1 30 GFEFRN C=CCC1=C[C@]2(OC)C(=O)[C@@H]([C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2C)[C@@H]1O ZINC000045335023 206195965 /nfs/dbraw/zinc/19/59/65/206195965.db2.gz NWXSUVZITFIXOL-JWINYMQQSA-N 0 0 388.460 2.893 1 30 GFEFRN CC(=O)Oc1cccc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1 ZINC000064513998 205190636 /nfs/dbraw/zinc/19/06/36/205190636.db2.gz AVVBLEPNUHTRSC-CYVLTUHYSA-N 0 0 392.278 2.960 1 30 GFEFRN CN1c2ccc(C#CCCCC(=O)NO)cc2C(c2ccccc2)=NCC1=O ZINC000040955037 206194091 /nfs/dbraw/zinc/19/40/91/206194091.db2.gz QAQYDEZWNNDIDK-UHFFFAOYSA-N 0 0 375.428 2.528 1 30 GFEFRN O=C(c1ccc(C#Cc2ccc3c(c2)OCCO3)cc1)N1CCC[C@@H](CO)C1 ZINC000096927974 206224821 /nfs/dbraw/zinc/22/48/21/206224821.db2.gz DQQLMLYYHRYJSJ-LJQANCHMSA-N 0 0 377.440 2.702 1 30 GFEFRN COc1c(Br)cc(C[C@@H](C(=O)[O-])[N+](C)(C)C)cc1Br ZINC000013349838 717107875 /nfs/dbraw/zinc/10/78/75/717107875.db2.gz YTTJUQOKOZNWDP-NSHDSACASA-O 0 0 396.099 2.922 1 30 GFEFRN C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@@H](C)CC)CC[C@@H](OC)C(=C)C(=O)C[C@@H]12 ZINC000013337965 291117700 /nfs/dbraw/zinc/11/77/00/291117700.db2.gz MOOAAMZCSPTBDJ-XVCDNJKQSA-N 0 0 376.449 2.924 1 30 biogenic GFEFRN CCCS(=O)(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F ZINC000029464616 203785617 /nfs/dbraw/zinc/78/56/17/203785617.db2.gz SLZMKOWWIONOMJ-INIZCTEOSA-N 0 0 386.395 2.899 1 30 GFEFRN N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O ZINC000003934651 204021256 /nfs/dbraw/zinc/02/12/56/204021256.db2.gz PCMOPVSFMUOUFR-OAQYLSRUSA-N 0 0 399.454 2.799 1 30 GFEFRN Cc1cn2c(/C=N/N=C(N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1 ZINC000005892909 204155986 /nfs/dbraw/zinc/15/59/86/204155986.db2.gz UZGUZZAJIKMRJR-BLLMUTORSA-N 0 0 377.817 2.540 1 30 GFEFRN CC1(C)C(=O)c2ccc(Br)cc2[C@@H](N2CCS/C2=N/C#N)[C@@H]1O ZINC000013832209 204516421 /nfs/dbraw/zinc/51/64/21/204516421.db2.gz DCTYIAZZAGQQBB-RLZLRONDSA-N 0 0 394.294 2.959 1 30 GFEFRN CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NC2CCCC2)nc1 ZINC000028883828 204882650 /nfs/dbraw/zinc/88/26/50/204882650.db2.gz XSOWNZAAETXZIC-UHFFFAOYSA-N 0 0 381.408 2.835 1 30 GFEFRN CCCCCCCCCCCCC(=O)COC1C(=O)C(=O)O[C@H]1[C@H](O)CO ZINC000044117552 205084787 /nfs/dbraw/zinc/08/47/87/205084787.db2.gz MUSWYBCUWOLKQJ-AEFFLSMTSA-N 0 0 386.485 2.931 1 30 GFEFRN CCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000073390275 222271363 /nfs/dbraw/zinc/27/13/63/222271363.db2.gz ORUDEUCNYHCHPB-CXQPBAHBSA-N 0 0 376.534 2.504 1 30 GFEFRN CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1C[C@@H](C)O[C@H](C)C1 ZINC000005525189 520395718 /nfs/dbraw/zinc/39/57/18/520395718.db2.gz FGSVPZVFUKLJGG-YEHARPAWSA-N 0 0 384.274 2.847 3 30 GFEFRN CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(C(F)(F)F)c3)[C@]21C#N ZINC000019857696 521638188 /nfs/dbraw/zinc/63/81/88/521638188.db2.gz OZJFYGRVERYMIW-NUEKZKHPSA-N 0 0 378.354 2.920 2 30 GFEFRN COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(OCc4ccccc4)cc3)[C@]21C#N ZINC000019857655 522641186 /nfs/dbraw/zinc/64/11/86/522641186.db2.gz ZHHDGKXVWDXDGN-CEWLAPEOSA-N 0 0 388.427 2.700 2 30 GFEFRN O=C(CCCCCN1c2ccccc2S(=O)(=O)c2ccccc2C1=O)NO ZINC000036475277 205017065 /nfs/dbraw/zinc/01/70/65/205017065.db2.gz RJAYGVNEJDTCPZ-UHFFFAOYSA-N 0 0 388.445 2.545 1 30 GFEFRN C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3 ZINC000038318710 205035808 /nfs/dbraw/zinc/03/58/08/205035808.db2.gz QWHRUYMUVUWRRJ-MWKMPQFCSA-N 0 0 376.493 2.638 1 30 biogenic,in-vitro GFEFRN CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1 ZINC000043079013 205082030 /nfs/dbraw/zinc/08/20/30/205082030.db2.gz KJDPTHLLJDQIMT-UHFFFAOYSA-N 0 0 398.506 2.814 1 30 GFEFRN C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]23CC(c2ccccc2F)=NO3)[C@]2(C)C(=O)C=C[C@@]12O ZINC000072176643 205318136 /nfs/dbraw/zinc/31/81/36/205318136.db2.gz VIYTXLMBSOGXOY-GMHQKQAGSA-N 0 0 399.418 2.537 1 30 GFEFRN C=Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1 ZINC000082153895 205389789 /nfs/dbraw/zinc/38/97/89/205389789.db2.gz HEVUMXVYZQAWFQ-YBFXNURJSA-N 0 0 399.432 2.849 1 30 GFEFRN N#CCCN1CCC(n2c(CCn3cccn3)nc3cnc4[nH]ccc4c32)CC1 ZINC000095560976 205499829 /nfs/dbraw/zinc/49/98/29/205499829.db2.gz NAZZHHIADOHDRQ-UHFFFAOYSA-N 0 0 388.479 2.902 1 30 GFEFRN COc1cc(/C=C/C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000001908332 291121473 /nfs/dbraw/zinc/12/14/73/291121473.db2.gz UYEWRTKHKAVRDI-ASVGJQBISA-N 0 0 384.384 2.954 1 30 endogenous,in-man GFEFRN N#Cc1cccc(NC(=O)N2CC[C@]3(C2)CCCN(C(=O)c2csnn2)C3)c1 ZINC000004237939 204034313 /nfs/dbraw/zinc/03/43/13/204034313.db2.gz BBJPHRDAWPVMIF-LJQANCHMSA-N 0 0 396.476 2.570 1 30 GFEFRN COc1ccc(NC(=N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)NC#N)cc1 ZINC000013742848 204509635 /nfs/dbraw/zinc/50/96/35/204509635.db2.gz APPZRPVFEIBKLL-MOPGFXCFSA-N 0 0 391.431 2.679 1 30 GFEFRN C[C@]12CC[C@@H]3[C@@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCOCC1 ZINC000028760631 204880354 /nfs/dbraw/zinc/88/03/54/204880354.db2.gz ACOCIZXLRWIONJ-XNPXOOOUSA-N 0 0 386.536 2.760 1 30 GFEFRN CN(C(=N)Nc1cc([S@](C)=O)ccc1Cl)c1cccc([S@](C)=O)c1 ZINC000036322115 205011514 /nfs/dbraw/zinc/01/15/14/205011514.db2.gz AKPIPDYJVYYOIY-DNQXCXABSA-N 0 0 383.926 2.897 1 30 GFEFRN O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCOCC2)c1)NO ZINC000038558373 205037466 /nfs/dbraw/zinc/03/74/66/205037466.db2.gz PRFVRQDWLLQIJO-CMDGGOBGSA-N 0 0 392.459 2.554 1 30 GFEFRN Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(C#N)ccc21 ZINC000040422714 205065392 /nfs/dbraw/zinc/06/53/92/205065392.db2.gz SIQQQIONXOYGCR-UHFFFAOYSA-N 0 0 397.390 2.856 1 30 GFEFRN N=C(N)NN=C1CCc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc21 ZINC000045288396 205094942 /nfs/dbraw/zinc/09/49/42/205094942.db2.gz XFVLJBYXDFILMX-FCDQGJHFSA-N 0 0 393.472 2.774 1 30 GFEFRN CCCCCCCCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O ZINC000064373533 205188145 /nfs/dbraw/zinc/18/81/45/205188145.db2.gz CBYZDFQCAFRHGO-SOXBMFEASA-N 0 0 380.481 2.924 1 30 GFEFRN CCOc1ccc(-c2nc3c(ncn3CCO)c(C#N)n2)cc1C(F)(F)F ZINC000058487742 205176448 /nfs/dbraw/zinc/17/64/48/205176448.db2.gz QHQDWAPRBHWGKK-UHFFFAOYSA-N 0 0 377.326 2.775 1 30 GFEFRN CNC(=O)COc1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1 ZINC000072170850 205314554 /nfs/dbraw/zinc/31/45/54/205314554.db2.gz TVDIJIYQXBQHHO-UHFFFAOYSA-N 0 0 396.410 2.605 1 30 GFEFRN CCOC(=O)C1=C(C)NC(=Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)C1=O ZINC000095592831 205502561 /nfs/dbraw/zinc/50/25/61/205502561.db2.gz OKHXBQAPQMWYPR-RIYZIHGNSA-N 0 0 392.337 2.636 1 30 GFEFRN CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(OC)cc1 ZINC000096934295 205579005 /nfs/dbraw/zinc/57/90/05/205579005.db2.gz DWWXXRKGLLUOGK-YRNVUSSQSA-N 0 0 393.443 2.729 1 30 GFEFRN N#Cc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cn2)cc1 ZINC000066251276 222139298 /nfs/dbraw/zinc/13/92/98/222139298.db2.gz ICCGNYOCPKMNGF-INIZCTEOSA-N 0 0 377.360 2.703 1 30 GFEFRN CN(C)S(=O)(=O)c1ccc(-c2csc(=NN=Cc3ccco3)[nH]2)cc1 ZINC000013133168 521973553 /nfs/dbraw/zinc/97/35/53/521973553.db2.gz GWCXEFGKGPBFIY-YVLHZVERSA-N 0 0 376.463 2.521 1 30 GFEFRN CCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000036338607 717125355 /nfs/dbraw/zinc/12/53/55/717125355.db2.gz CQNMZDKGSRPDAC-QGZVFWFLSA-O 0 0 379.587 2.986 1 30 GFEFRN CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@H]3[C@H](C=O)c4ccoc4C[C@@H]3[C@@]12C ZINC000035942950 291118827 /nfs/dbraw/zinc/11/88/27/291118827.db2.gz ANSREVRTPGYVNC-MLHGQPGMSA-N 0 0 390.476 2.604 1 30 biogenic,in-vitro GFEFRN CC1=CC(=O)[C@@]2(C(C)C)C(=O)C3=C([C@@H]12)[C@@H](O)[C@H]1OC(=O)[C@@]32CCCC(C)(C)[C@H]12 ZINC000085845142 291119638 /nfs/dbraw/zinc/11/96/38/291119638.db2.gz IEPYKUBVROCHOQ-FCJMVYAVSA-N 0 0 384.472 2.766 1 30 biogenic,in-man GFEFRN C#CCNc1ncnc2sc3c(ncn(-c4ccc(OC)cc4F)c3=O)c21 ZINC000071294866 209111215 /nfs/dbraw/zinc/11/12/15/209111215.db2.gz WBUGNEOKPPFOQE-UHFFFAOYSA-N 0 0 381.392 2.583 1 30 GFEFRN C=CCNC(=O)[C@@H](CCCC)N(CCCn1ccnc1)C(=O)c1cccnc1 ZINC000028952879 206255525 /nfs/dbraw/zinc/25/55/25/206255525.db2.gz LOGOPEDJSQXXIS-LJQANCHMSA-N 0 0 383.496 2.672 1 30 GFEFRN NC(N)=N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc(Cl)cn12 ZINC000005974001 206636209 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CCNC(=NS(=O)(=O)c1c(Cl)cccc1Cl)N1C[C@@H](CC)C=N1 ZINC000072123228 207974312 /nfs/dbraw/zinc/97/43/12/207974312.db2.gz QLNODLONJMSPQM-JTQLQIEISA-N 0 0 377.297 2.975 1 30 GFEFRN Cc1cccc(C2=NO[C@]3(C2)C(=O)O[C@@H]2[C@H]3CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]23C)c1 ZINC000072176519 207988640 /nfs/dbraw/zinc/98/86/40/207988640.db2.gz NUEFUBWJIXGKHR-LICGDUEXSA-N 0 0 395.455 2.706 1 30 GFEFRN COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@]21C#N ZINC000019857653 522640670 /nfs/dbraw/zinc/64/06/70/522640670.db2.gz ZHHDGKXVWDXDGN-HMXCVIKNSA-N 0 0 388.427 2.700 2 30 GFEFRN Cc1cn2cc(C(=O)N3CCN(C)CC3)cc2c(C#Cc2ccccc2F)n1 ZINC000029125095 206255897 /nfs/dbraw/zinc/25/58/97/206255897.db2.gz JAEDFBQWCPEFSI-UHFFFAOYSA-N 0 0 376.435 2.569 1 30 GFEFRN CCO[P@](=O)(c1ccc(F)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO ZINC000028013130 207333696 /nfs/dbraw/zinc/33/36/96/207333696.db2.gz NQYWUYPYYFALAI-WGDIFIGCSA-N 0 0 378.340 2.613 1 30 GFEFRN CC(C)C[C@H](C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)[C@@H](O)CS ZINC000034801678 207475639 /nfs/dbraw/zinc/47/56/39/207475639.db2.gz VRGMRZYBJKCBRL-OFQRWUPVSA-N 0 0 381.542 2.504 1 30 GFEFRN CC[C@H](C(N)=O)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000095553967 208232994 /nfs/dbraw/zinc/23/29/94/208232994.db2.gz UDCIXDOGTWPBJR-QGZVFWFLSA-N 0 0 391.880 2.666 1 30 GFEFRN CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C ZINC000136750694 208478182 /nfs/dbraw/zinc/47/81/82/208478182.db2.gz FAOZLTXFLGPHNG-SDQYDSHNSA-N 0 0 376.468 2.923 1 30 GFEFRN CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1cccc(OC)c1 ZINC000072323561 222225823 /nfs/dbraw/zinc/22/58/23/222225823.db2.gz HHPVHTUWGWVNGS-UHFFFAOYSA-N 0 0 378.388 2.732 2 30 GFEFRN COC1=C[C@H](C)[C@H]2C[C@@H]3O[C@@H](O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000014613612 571715677 /nfs/dbraw/zinc/71/56/77/571715677.db2.gz BDQNCUODBJZKIY-PURUSTDCSA-N 0 0 390.476 2.611 1 30 endogenous,in-man GFEFRN COC1=C[C@@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000014684565 571719710 /nfs/dbraw/zinc/71/97/10/571719710.db2.gz IOSXSVZRTUWBHC-RCQZHXFBSA-N 0 0 388.460 2.819 1 30 endogenous,in-man GFEFRN CCCc1cc(C2=N[C@@H](C(=O)NO)CS2)cc(OC(F)(F)F)c1OC ZINC000013474966 210063320 /nfs/dbraw/zinc/06/33/20/210063320.db2.gz COGYJDAPEVMXAT-SNVBAGLBSA-N 0 0 378.372 2.914 1 30 GFEFRN COc1cccc(Cn2c3nc(OC)ncc3nc(-c3cccc(C#N)c3)c2=O)c1 ZINC000004238866 209473716 /nfs/dbraw/zinc/47/37/16/209473716.db2.gz BOCSXTCFKPCWQV-UHFFFAOYSA-N 0 0 399.410 2.791 1 30 GFEFRN CSc1nc(Oc2ccc(NC(C)=O)cc2)cc(-n2ncc(C#N)c2N)n1 ZINC000002182905 209348782 /nfs/dbraw/zinc/34/87/82/209348782.db2.gz BBZUAFGTTOXBLB-UHFFFAOYSA-N 0 0 381.421 2.589 1 30 GFEFRN COc1cc2c(cc1C(=O)/C(=N\C1CCCC1)n1ncc(C#N)c1N)CCC2 ZINC000299828787 541109132 /nfs/dbraw/zinc/10/91/32/541109132.db2.gz ISNGFUHHSXWVMK-NJNXFGOHSA-N 0 0 377.448 2.906 1 30 GFEFRN C=C1C(=O)O[C@@H]2/C=C(\COC(=O)CC(C)C)CC[C@@H](OC)C(=C)C(=O)C[C@@H]12 ZINC000013337967 209191651 /nfs/dbraw/zinc/19/16/51/209191651.db2.gz YYNHEPWGKCPFEP-BGZOURQVSA-N 0 0 376.449 2.924 1 30 biogenic GFEFRN C=C(Cn1cnc(N)c2ncnc1-2)[C@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1 ZINC000040933273 212041033 /nfs/dbraw/zinc/04/10/33/212041033.db2.gz AQSDOPPDBYZNSN-BBRMVZONSA-N 0 0 391.431 2.823 1 30 GFEFRN COc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1C#Cc1ccccc1 ZINC000066259916 209135282 /nfs/dbraw/zinc/13/52/82/209135282.db2.gz TXOGQEKHNHEKSN-UHFFFAOYSA-N 0 0 398.466 2.847 1 30 GFEFRN O=C(NC1=C(N2CCSCC2)C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000169304737 211635146 /nfs/dbraw/zinc/63/51/46/211635146.db2.gz IENRQRLKGHQBGR-UHFFFAOYSA-N 0 0 378.453 2.756 1 30 GFEFRN N#Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c43)CC2)cc1 ZINC000095605347 211282458 /nfs/dbraw/zinc/28/24/58/211282458.db2.gz YXMZUKCVZJQVIJ-UHFFFAOYSA-N 0 0 392.488 2.566 1 30 GFEFRN Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3CC=CCN(O)C3=O)s2)cc1 ZINC000073166893 211125823 /nfs/dbraw/zinc/12/58/23/211125823.db2.gz CUGNLRWAORUYPI-CQSZACIVSA-N 0 0 378.475 2.548 1 30 GFEFRN O=C(CCCC1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NO ZINC000073169392 211125539 /nfs/dbraw/zinc/12/55/39/211125539.db2.gz CFXCFYXPOCRGKN-UHFFFAOYSA-N 0 0 394.415 2.782 1 30 GFEFRN CC1(C)c2[nH]c3cc(C#N)ccc3c2C(=O)c2ccc(OCCNC(N)=O)cc21 ZINC000071332045 211047701 /nfs/dbraw/zinc/04/77/01/211047701.db2.gz BGLYSKVZXDMUDZ-UHFFFAOYSA-N 0 0 388.427 2.957 1 30 GFEFRN CCN(CCNC(=O)[C@H]1C=C(OC)C(=O)C[C@H](c2ccccc2)[C@@H]1C)C(C)=O ZINC000066167272 211001951 /nfs/dbraw/zinc/00/19/51/211001951.db2.gz QKFJFLYVTQLJGA-SNRMKQJTSA-N 0 0 386.492 2.510 1 30 GFEFRN N#Cc1ccc(-c2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)ccn2)cc1 ZINC000066259057 211001410 /nfs/dbraw/zinc/00/14/10/211001410.db2.gz MOWHRIBOGUOVMD-INIZCTEOSA-N 0 0 377.360 2.703 1 30 GFEFRN COc1ccc2c(cc(C3(O)C=CC(=O)C=C3)n2S(=O)(=O)c2ccccc2)c1 ZINC000028117935 221668050 /nfs/dbraw/zinc/66/80/50/221668050.db2.gz YXFKCAOTBBOXGT-UHFFFAOYSA-N 0 0 395.436 2.770 1 30 GFEFRN COc1ccc(S(=O)(=O)n2c3ccccc3cc2C2(O)C=CC(=O)C=C2)cc1 ZINC000028117418 221668151 /nfs/dbraw/zinc/66/81/51/221668151.db2.gz BZFDCJPSTJXRMP-UHFFFAOYSA-N 0 0 395.436 2.770 1 30 GFEFRN C[C@@H](O)[C@@H]1CCc2c3c4c(c5c(c(O)c4C(=O)C=C3)[C@H](C)O[C@H]3CC(=O)O[C@H]53)n21 ZINC000013367206 560214940 /nfs/dbraw/zinc/21/49/40/560214940.db2.gz GROPDRMIDADBEP-VLYSRSOHSA-N 0 0 395.411 2.872 1 30 in-vitro GFEFRN C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@](C)(O)CC/C=C(/C)CC/C=C(/C)[C@@H]2OC(C)=O ZINC000169370061 209185175 /nfs/dbraw/zinc/18/51/75/209185175.db2.gz LOBTUTHTMBAWQV-CJZDWCGZSA-N 0 0 392.492 2.985 1 30 GFEFRN COC(=O)C(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 ZINC000028953106 209181111 /nfs/dbraw/zinc/18/11/11/209181111.db2.gz WLVDRBILAJRTQN-ZDUSSCGKSA-N 0 0 388.445 2.752 1 30 GFEFRN C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2 ZINC000103272697 209143018 /nfs/dbraw/zinc/14/30/18/209143018.db2.gz HARMZUHRUKGCNG-AWEZNQCLSA-N 0 0 389.333 2.863 1 30 GFEFRN CC(O)=CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000169302441 211632598 /nfs/dbraw/zinc/63/25/98/211632598.db2.gz XZWNPBZELMOOKB-JZYPGELDSA-N 0 0 388.504 2.768 1 30 GFEFRN S=C(NN=Cc1ccc(Cl)cc1)NN1C(=S)N=NC1c1ccncc1 ZINC000098084118 211379615 /nfs/dbraw/zinc/37/96/15/211379615.db2.gz CBDISSJGYSCJRP-GIJQJNRQSA-N 0 0 389.897 2.734 1 30 GFEFRN CCc1nc2cc(/C=C/C(=O)NO)c(F)cc2c(=O)n1CCc1ccccc1 ZINC000096934297 211353558 /nfs/dbraw/zinc/35/35/58/211353558.db2.gz RGKDACUEVSPDNA-CMDGGOBGSA-N 0 0 381.407 2.859 1 30 GFEFRN C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)OCC1(F)F ZINC000095602954 211282013 /nfs/dbraw/zinc/28/20/13/211282013.db2.gz DVMUZHLUMHPCGZ-QGZVFWFLSA-N 0 0 389.337 2.540 1 30 in-vitro GFEFRN N#Cc1ccc(N(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1 ZINC000095555116 211276870 /nfs/dbraw/zinc/27/68/70/211276870.db2.gz GVICSXXATFZPCM-OAQYLSRUSA-N 0 0 395.413 2.985 1 30 GFEFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(CS)CCc2ccccc2C1 ZINC000026173010 210491860 /nfs/dbraw/zinc/49/18/60/210491860.db2.gz DFQLTRPEOGMXFA-SIKLNZKXSA-N 0 0 383.513 2.992 1 30 GFEFRN C[C@@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(C#N)cc2)C1=O ZINC000072105976 222205910 /nfs/dbraw/zinc/20/59/10/222205910.db2.gz NKFFLYWIAHIWLC-INIZCTEOSA-N 0 0 387.193 2.937 1 30 GFEFRN C#CCN1c2ccccc2[C@]2(C1=O)C1=C(C(=O)c3ccccc3C1=O)[C@H]1CCCN12 ZINC000073295222 222269652 /nfs/dbraw/zinc/26/96/52/222269652.db2.gz IGGCWCXLHMSCSX-KBMIEXCESA-N 0 0 394.430 2.716 1 30 GFEFRN COC1=C[C@@H](C)[C@@H]2C[C@@H]3O[C@@H](O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000014613609 571715872 /nfs/dbraw/zinc/71/58/72/571715872.db2.gz BDQNCUODBJZKIY-VLSKPBQRSA-N 0 0 390.476 2.611 1 30 endogenous,in-man GFEFRN CCCCCCOc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 ZINC000013764056 210090722 /nfs/dbraw/zinc/09/07/22/210090722.db2.gz MEGRMEXCUOBMOZ-UHFFFAOYSA-N 0 0 386.514 2.798 1 30 GFEFRN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H](OC(C)=O)C1=CCOC1=O ZINC000028956245 209181311 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GFEFRN O=C1CS/C(=N\N=C2/C(=O)Nc3ccc(Cl)cc32)N1c1ccc(O)cc1 ZINC000071316050 211044103 /nfs/dbraw/zinc/04/41/03/211044103.db2.gz GAOFEEYEHWWNII-FXBPSFAMSA-N 0 0 386.820 2.838 1 30 GFEFRN Cc1cccc(Cn2c(C(N)=O)nn(-c3ccc([N+](=O)[O-])cc3C#N)c2=S)c1 ZINC000045323866 210823603 /nfs/dbraw/zinc/82/36/03/210823603.db2.gz AVFHCYDTRAAJOJ-UHFFFAOYSA-N 0 0 394.416 2.639 1 30 GFEFRN Cc1ccc2cc(C#N)c(N3CCCN(C(=O)[C@H]4CCCO4)CC3)nc2c1C ZINC000032303844 210573997 /nfs/dbraw/zinc/57/39/97/210573997.db2.gz JPDZBDYUZKBBCI-LJQANCHMSA-N 0 0 378.476 2.941 3 30 GFEFRN O=C[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2N1C(=O)OCc1ccccc1 ZINC000027654934 210516157 /nfs/dbraw/zinc/51/61/57/210516157.db2.gz XRXFKEILBVBZIC-AZUAARDMSA-N 0 0 378.428 2.944 1 30 GFEFRN O=C1c2ncccc2C(=O)C(N2CCN(c3ccccc3)CC2)=C1Br ZINC000084726200 136175132 /nfs/dbraw/zinc/17/51/32/136175132.db2.gz JFAAHIZLAMXTNY-UHFFFAOYSA-N 0 0 398.260 2.889 1 30 GFEFRN C[C@H](O)Cc1cn(-c2cc3cc(C#Cc4ccsc4)ccc3oc2=O)nn1 ZINC000036388798 221857586 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C=C1C[C@@H]2O[C@H]3[C@@H]4[C@H]2[C@](C)(OC(C)=O)CC[C@H]4[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O ZINC000005500307 209139910 /nfs/dbraw/zinc/13/99/10/209139910.db2.gz QODOELUKAUITNQ-QKAGPBIOSA-N 0 0 392.492 2.771 1 30 GFEFRN CC(=O)Nc1ccc2c(c1)N(c1cc(NC3CC3)n3ncc(C#N)c3n1)CCO2 ZINC000084654486 136174935 /nfs/dbraw/zinc/17/49/35/136174935.db2.gz LGRLBWYRAJOCHJ-UHFFFAOYSA-N 0 0 389.419 2.664 1 30 GFEFRN CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1 ZINC000034558655 291118756 /nfs/dbraw/zinc/11/87/56/291118756.db2.gz WANDVJULGULKJH-DSEUMGGYSA-N 0 0 390.476 2.917 1 30 biogenic,in-vitro GFEFRN Cc1nc(N=NCc2ccc(Br)cc2)cc(N2CCOCC2)n1 ZINC000005003234 209558686 /nfs/dbraw/zinc/55/86/86/209558686.db2.gz FLJGGKMZWAHJCQ-WOJGMQOQSA-N 0 0 376.258 2.830 3 30 GFEFRN C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@](C)(O)CC/C=C(\C)CC/C=C(/C)[C@@H]2OC(C)=O ZINC000169370060 209185737 /nfs/dbraw/zinc/18/57/37/209185737.db2.gz LOBTUTHTMBAWQV-VFJMWVLASA-N 0 0 392.492 2.985 1 30 GFEFRN 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