smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(-c2cccc(C(=O)NC[C@H]3CC(=O)N(C4CC4)C3)c2)ccc1F ZINC000426493194 231229142 /nfs/dbraw/zinc/22/91/42/231229142.db2.gz NQWPUQMPSNBDLE-CQSZACIVSA-N 0 0 377.419 3.105 50 30 GGEARN C#CCOc1ccc([C@H]2NC(=O)NC(CCC)=C2C(=O)OCC)cc1OCC ZINC000004867186 203754511 /nfs/dbraw/zinc/75/45/11/203754511.db2.gz WXIULMNKKSZFOG-LJQANCHMSA-N 0 0 386.448 3.069 50 30 GGEARN C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]42)cc1 ZINC000005303048 203756728 /nfs/dbraw/zinc/75/67/28/203756728.db2.gz DEHBZFXECLPMEV-PYCASWLRSA-N 0 0 394.471 3.020 50 30 GGEARN C=CCS[C@]1(Br)NC(C)(C)C[C@]2(C)OC(=O)[C@@H](C(C)C)N21 ZINC000019324871 203782138 /nfs/dbraw/zinc/78/21/38/203782138.db2.gz MLMCNDZVLTUDMQ-BYCMXARLSA-N 0 0 377.348 3.283 50 30 GGEARN COC(=O)[C@@H](C)Oc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1OC ZINC000004339874 203825272 /nfs/dbraw/zinc/82/52/72/203825272.db2.gz QEPXSKAXSNSZOZ-FGHSJCFPSA-N 0 0 384.384 3.260 50 30 biogenic GGEARN COC(=O)[C@H](C)Oc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000006074111 203826811 /nfs/dbraw/zinc/82/68/11/203826811.db2.gz SZBRSWJWWLVMBI-PGQWVYTBSA-N 0 0 382.368 3.280 50 30 biogenic GGEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000000852710 203859475 /nfs/dbraw/zinc/85/94/75/203859475.db2.gz IODAQPOKPQCAQF-ZKKFKWFVSA-N 0 0 379.415 3.436 50 30 GGEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2nccs2)c1 ZINC000009663195 203865995 /nfs/dbraw/zinc/86/59/95/203865995.db2.gz IRDFLFBEQKUOHF-UHFFFAOYSA-N 0 0 377.429 3.034 50 30 GGEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)c(Br)c2)cc1 ZINC000001093296 203883853 /nfs/dbraw/zinc/88/38/53/203883853.db2.gz NGUIQEHIEGNHLS-WOJGMQOQSA-N 0 0 396.310 3.136 50 30 GGEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)N2NN=NC2=N1 ZINC000001417461 203907286 /nfs/dbraw/zinc/90/72/86/203907286.db2.gz NWOWWIIVKVHFEB-INIZCTEOSA-N 0 0 395.806 3.248 50 30 GGEARN O=C1C[C@@H](c2ccccc2)N(N=C2C(=O)Nc3ccc(Br)cc32)C1=O ZINC000001663138 203918019 /nfs/dbraw/zinc/91/80/19/203918019.db2.gz ZXOOGYBGEAWFJT-AWEZNQCLSA-N 0 0 398.216 3.131 50 30 GGEARN N#Cc1c2c(sc1NC(=O)CSc1nnnn1-c1ccccc1)CCCC2 ZINC000001786814 203920654 /nfs/dbraw/zinc/92/06/54/203920654.db2.gz PWRISWBJNCSDFG-UHFFFAOYSA-N 0 0 396.501 3.205 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000002057123 203925335 /nfs/dbraw/zinc/92/53/35/203925335.db2.gz QXNDFNFLCICUEE-GOSISDBHSA-N 0 0 375.852 3.498 50 30 GGEARN O=C(C1=C2c3ccccc3CC3(CCCCC3)N2C(=O)C1=O)N1CCCCCC1 ZINC000002192228 203929817 /nfs/dbraw/zinc/92/98/17/203929817.db2.gz OSXNWCDRKUPLKC-UHFFFAOYSA-N 0 0 392.499 3.471 50 30 GGEARN CCOC(=O)[C@@](NC(=O)CC)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F ZINC000002281179 203934752 /nfs/dbraw/zinc/93/47/52/203934752.db2.gz FRLBXXPJYRHVER-OAHLLOKOSA-N 0 0 391.415 3.250 50 30 GGEARN Cc1c([C@@H]2C(C(=O)c3cccs3)C(C(F)(F)F)=Nc3ncnn32)cnn1C ZINC000002806234 203966237 /nfs/dbraw/zinc/96/62/37/203966237.db2.gz SXQJYTUYOYWKEC-GFCCVEGCSA-N 0 0 394.382 3.096 50 30 GGEARN C=CCc1ccccc1OCCOc1ccc(/C=N/n2cnnc2)cc1OC ZINC000002878788 203971492 /nfs/dbraw/zinc/97/14/92/203971492.db2.gz PLDIHXRGKGRTJN-ZVHZXABRSA-N 0 0 378.432 3.355 50 30 GGEARN CC[C@@H](Sc1nnc(N)s1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002883029 203971534 /nfs/dbraw/zinc/97/15/34/203971534.db2.gz DJQWKIDQRHFFFQ-SNVBAGLBSA-N 0 0 379.536 3.442 50 30 GGEARN COc1cc(/C=N/n2c(C)nnc2-c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000002544565 203949238 /nfs/dbraw/zinc/94/92/38/203949238.db2.gz ITFJOJKHEIAKOY-LPYMAVHISA-N 0 0 395.463 3.228 50 30 GGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C)cc1 ZINC000003646435 204016669 /nfs/dbraw/zinc/01/66/69/204016669.db2.gz DDHVSXYBRNPJHR-MRXNPFEDSA-N 0 0 385.423 3.030 50 30 GGEARN COc1ccc(C(=O)ON2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000003646880 204017231 /nfs/dbraw/zinc/01/72/31/204017231.db2.gz VGGONTYILIDPRZ-UHFFFAOYSA-N 0 0 392.323 3.125 50 30 GGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1C ZINC000003646430 204017576 /nfs/dbraw/zinc/01/75/76/204017576.db2.gz MOPAFBTUYVNJDQ-MRXNPFEDSA-N 0 0 385.423 3.030 50 30 GGEARN Cc1ccc(S(=O)(=O)N=C(CSC(N)=O)Nc2ccccc2C)cc1 ZINC000004059154 204025049 /nfs/dbraw/zinc/02/50/49/204025049.db2.gz CAQAWCSEAKACAZ-UHFFFAOYSA-N 0 0 377.491 3.315 50 30 GGEARN O=C(NC1=C(Cl)C(=O)c2ccccc2C1=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000004050686 204025498 /nfs/dbraw/zinc/02/54/98/204025498.db2.gz XBENIGAHTQBCQR-UHFFFAOYSA-N 0 0 386.747 3.351 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000004065903 204026043 /nfs/dbraw/zinc/02/60/43/204026043.db2.gz CLKYGJLWORFYIB-HXUWFJFHSA-N 0 0 383.444 3.488 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000004065901 204026886 /nfs/dbraw/zinc/02/68/86/204026886.db2.gz CLKYGJLWORFYIB-FQEVSTJZSA-N 0 0 383.444 3.488 50 30 GGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000004092656 204026938 /nfs/dbraw/zinc/02/69/38/204026938.db2.gz RMICAPWZOKDYBH-QRWLVFNGSA-N 0 0 394.471 3.020 50 30 GGEARN O=[N+]([O-])c1ccc(NNC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000004154647 204030160 /nfs/dbraw/zinc/03/01/60/204030160.db2.gz ZMEDKDZDEDDTQW-UHFFFAOYSA-N 0 0 396.428 3.347 50 30 GGEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1 ZINC000004282912 204035716 /nfs/dbraw/zinc/03/57/16/204035716.db2.gz AGSYMPJJGZDLEN-LPYMAVHISA-N 0 0 379.489 3.495 50 30 GGEARN Cc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc32)cc1[N+](=O)[O-] ZINC000004699170 204065310 /nfs/dbraw/zinc/06/53/10/204065310.db2.gz MCKHATMIKDNXEW-YBFXNURJSA-N 0 0 385.401 3.074 50 30 GGEARN N#Cc1ccc(NC(=O)COCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000004698640 204065675 /nfs/dbraw/zinc/06/56/75/204065675.db2.gz APEXITKGJFLAHT-UHFFFAOYSA-N 0 0 377.322 3.171 50 30 GGEARN CCOc1cc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)ccc1OC(F)F ZINC000004716247 204067863 /nfs/dbraw/zinc/06/78/63/204067863.db2.gz YITUXBUVQMUOHH-INIZCTEOSA-N 0 0 376.363 3.300 50 30 GGEARN Oc1ccc(Cl)cc1C=NNc1cc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004738150 204071197 /nfs/dbraw/zinc/07/11/97/204071197.db2.gz YPANBEMZRIOUTO-FYJGNVAPSA-N 0 0 386.887 3.482 50 30 GGEARN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccsc1 ZINC000004742175 204071792 /nfs/dbraw/zinc/07/17/92/204071792.db2.gz XQRURRVDYROTDP-ZJNRKIDTSA-N 0 0 385.441 3.135 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1F ZINC000004742173 204071874 /nfs/dbraw/zinc/07/18/74/204071874.db2.gz IDCLMHRSHQOAAB-MNVSYLFESA-N 0 0 397.402 3.212 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000004742212 204071958 /nfs/dbraw/zinc/07/19/58/204071958.db2.gz KDUXLDODBSJBFX-AVYPCKFXSA-N 0 0 397.402 3.212 50 30 GGEARN CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1 ZINC000004749452 204073175 /nfs/dbraw/zinc/07/31/75/204073175.db2.gz SLCVXNHMKQIXOI-UHFFFAOYSA-N 0 0 380.423 3.008 50 30 GGEARN COc1cc(/C(C)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(O)c1OC ZINC000004750958 204073431 /nfs/dbraw/zinc/07/34/31/204073431.db2.gz ZUROZPYGYVKZHR-LPYMAVHISA-N 0 0 381.432 3.348 50 30 GGEARN COc1cc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc(OC)c1OC ZINC000004753252 204073477 /nfs/dbraw/zinc/07/34/77/204073477.db2.gz CVELJSGQGXEWKY-AWEZNQCLSA-N 0 0 394.379 3.076 50 30 GGEARN COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)ccc1O ZINC000004819563 204078997 /nfs/dbraw/zinc/07/89/97/204078997.db2.gz MVOGYRSTYSNPPO-OVEPSTSESA-N 0 0 389.864 3.218 50 30 GGEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(F)cc1 ZINC000004844444 204082234 /nfs/dbraw/zinc/08/22/34/204082234.db2.gz IASZFBVEIXGSES-HNNXBMFYSA-N 0 0 391.196 3.472 50 30 GGEARN Cc1cc(N=NC(C)c2ccc(Br)cc2)nc(N2CCOCC2)n1 ZINC000004858207 204083395 /nfs/dbraw/zinc/08/33/95/204083395.db2.gz WMJBKPFZPWDPIN-FYJGNVAPSA-N 0 0 390.285 3.220 50 30 GGEARN COc1cc([C@@H]2C(C(C)=O)=C(c3ccccc3)N=C3SCC(=O)N32)ccc1O ZINC000004870071 204085104 /nfs/dbraw/zinc/08/51/04/204085104.db2.gz BZRYVTJPBAPDQS-HXUWFJFHSA-N 0 0 394.452 3.387 50 30 GGEARN CCSc1nc2n(n1)[C@H](c1ccc(OC)cc1OC)C1C(=O)CCCC1=N2 ZINC000004436225 204045981 /nfs/dbraw/zinc/04/59/81/204045981.db2.gz DDJDXSIBVQWAGB-QGZVFWFLSA-N 0 0 386.477 3.429 50 30 GGEARN CN(C)/C=C(\C(=O)c1ccc(F)cc1F)c1nnnn1-c1ccc(Cl)cc1 ZINC000004452651 204046369 /nfs/dbraw/zinc/04/63/69/204046369.db2.gz RMXRRHPVAYMCJC-XNTDXEJSSA-N 0 0 389.793 3.379 50 30 GGEARN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O ZINC000004472339 204046373 /nfs/dbraw/zinc/04/63/73/204046373.db2.gz UACNFQRHUKIRGQ-LKBVRNOZSA-N 0 0 382.397 3.416 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1F ZINC000004476366 204046821 /nfs/dbraw/zinc/04/68/21/204046821.db2.gz YUNQXILFSVYMCG-HNNXBMFYSA-N 0 0 377.387 3.455 50 30 GGEARN CCCOc1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004487894 204047612 /nfs/dbraw/zinc/04/76/12/204047612.db2.gz NANCRJYWCNLOKF-MRXNPFEDSA-N 0 0 395.459 3.053 50 30 GGEARN Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1cc(N(C)C)nc(N(C)C)n1 ZINC000004511945 204050207 /nfs/dbraw/zinc/05/02/07/204050207.db2.gz YVNJTBWXNKGUHT-CIAFOILYSA-N 0 0 398.902 3.202 50 30 GGEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)c1 ZINC000004541125 204051206 /nfs/dbraw/zinc/05/12/06/204051206.db2.gz NZSPAADARWERIF-GOSISDBHSA-N 0 0 383.400 3.069 50 30 GGEARN CN1c2ccc(Br)cc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000004554982 204052957 /nfs/dbraw/zinc/05/29/57/204052957.db2.gz COTKAJPNMKURPV-QRBZPYHOSA-N 0 0 386.245 3.286 50 30 GGEARN COc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc21 ZINC000004583547 204055490 /nfs/dbraw/zinc/05/54/90/204055490.db2.gz OEEGJUQFZJZOPS-UHFFFAOYSA-N 0 0 392.484 3.447 50 30 GGEARN CC(=O)Nc1ccc(/N=C/c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)cc1 ZINC000004619149 204058030 /nfs/dbraw/zinc/05/80/30/204058030.db2.gz PIPIUXGUHSRUCO-KGENOOAVSA-N 0 0 381.436 3.056 50 30 GGEARN CN(C)c1ccc([C@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 ZINC000004615495 204058134 /nfs/dbraw/zinc/05/81/34/204058134.db2.gz CZWALWSGPQPRHA-XWDORNJCSA-N 0 0 375.432 3.261 50 30 GGEARN Cn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2 ZINC000004646663 204059073 /nfs/dbraw/zinc/05/90/73/204059073.db2.gz HPDDYDMQLYNVFY-UHFFFAOYSA-N 0 0 393.925 3.402 50 30 aggregator GGEARN N#Cc1ccc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000004677071 204063021 /nfs/dbraw/zinc/06/30/21/204063021.db2.gz ONMFBNRGNUICMD-UHFFFAOYSA-N 0 0 396.878 3.279 50 30 GGEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc21 ZINC000005100457 204111648 /nfs/dbraw/zinc/11/16/48/204111648.db2.gz UIWPXBMNHOBEOJ-WYMPLXKRSA-N 0 0 390.447 3.418 50 30 GGEARN COc1ccc2cc(/C=N/NS(=O)(=O)c3ccccc3)c(Cl)nc2c1 ZINC000005205619 204119707 /nfs/dbraw/zinc/11/97/07/204119707.db2.gz AUWQKAKCEOBINA-YBFXNURJSA-N 0 0 375.837 3.209 50 30 GGEARN CCCCc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005246396 204122037 /nfs/dbraw/zinc/12/20/37/204122037.db2.gz AEAODYJICOXTLQ-CMQBPOAVSA-N 0 0 394.562 3.287 50 30 GGEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCCO)nnc3c2CO1 ZINC000005246295 204122047 /nfs/dbraw/zinc/12/20/47/204122047.db2.gz GUROKKHELRLYIA-UHFFFAOYSA-N 0 0 395.488 3.280 50 30 GGEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(-c4ccncc4)nn3cnc1O2 ZINC000005348367 204127430 /nfs/dbraw/zinc/12/74/30/204127430.db2.gz UPISJVSFICWKOR-KRWDZBQOSA-N 0 0 385.383 3.311 50 30 GGEARN COc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)cc1 ZINC000004956912 204095948 /nfs/dbraw/zinc/09/59/48/204095948.db2.gz FXFBFCNGQGLQBZ-KEBDBYFISA-N 0 0 379.355 3.350 50 30 GGEARN Cc1cc2c(c(Br)c1)N(C)C(=O)C2=NNc1ccc([N+](=O)[O-])cc1 ZINC000004962743 204097149 /nfs/dbraw/zinc/09/71/49/204097149.db2.gz NQMMFCBRMPXDAW-RGEXLXHISA-N 0 0 389.209 3.458 50 30 GGEARN C#CCOc1c(Cl)cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC ZINC000004977972 204099043 /nfs/dbraw/zinc/09/90/43/204099043.db2.gz HASWXSAZLTZEIT-MRXNPFEDSA-N 0 0 378.881 3.133 50 30 GGEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)c1 ZINC000004986902 204099395 /nfs/dbraw/zinc/09/93/95/204099395.db2.gz YAQLUUVVGLOKGM-KSSFIOAISA-N 0 0 393.439 3.414 50 30 GGEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)c1 ZINC000004987513 204099954 /nfs/dbraw/zinc/09/99/54/204099954.db2.gz MLXGAGAZYATENN-RDJZCZTQSA-N 0 0 391.423 3.428 50 30 GGEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)c1 ZINC000004986904 204100126 /nfs/dbraw/zinc/10/01/26/204100126.db2.gz YAQLUUVVGLOKGM-RDTXWAMCSA-N 0 0 393.439 3.414 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)cc2)cc1OC ZINC000004986896 204100214 /nfs/dbraw/zinc/10/02/14/204100214.db2.gz RQIGPGJHYOPNFT-DOTOQJQBSA-N 0 0 393.439 3.414 50 30 GGEARN COc1ccccc1N1CCN(/N=C\c2cc(Br)ccc2O)CC1 ZINC000005009156 204102136 /nfs/dbraw/zinc/10/21/36/204102136.db2.gz ASLYWXAFXIRVGU-MOSHPQCFSA-N 0 0 390.281 3.319 50 30 GGEARN CCOC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1 ZINC000005009241 204102180 /nfs/dbraw/zinc/10/21/80/204102180.db2.gz MPRHYOFYMWMEIE-UHFFFAOYSA-N 0 0 379.441 3.190 50 30 GGEARN O=C1C=C/C(=N\S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21 ZINC000005021034 204103241 /nfs/dbraw/zinc/10/32/41/204103241.db2.gz SIBYOCKRELNXJC-NBVRZTHBSA-N 0 0 376.777 3.179 50 30 GGEARN CCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000005035089 204105989 /nfs/dbraw/zinc/10/59/89/204105989.db2.gz YZGKPAHIMSMZGZ-GLEDVZQVSA-N 0 0 397.500 3.353 50 30 GGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1 ZINC000005045081 204106087 /nfs/dbraw/zinc/10/60/87/204106087.db2.gz RHBYILWZHNBDSW-HXUWFJFHSA-N 0 0 393.439 3.476 50 30 GGEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864574 204154059 /nfs/dbraw/zinc/15/40/59/204154059.db2.gz QUEYCVMJRFJWKH-AWEZNQCLSA-N 0 0 383.473 3.398 50 30 GGEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc2[nH]c(=O)[nH]c2c1 ZINC000005881562 204155842 /nfs/dbraw/zinc/15/58/42/204155842.db2.gz AIRFPUGREFPZAD-AUEPDCJTSA-N 0 0 382.383 3.293 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005931264 204156746 /nfs/dbraw/zinc/15/67/46/204156746.db2.gz OVWOFPLJIOKSQL-OAHLLOKOSA-N 0 0 382.489 3.478 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005931274 204156770 /nfs/dbraw/zinc/15/67/70/204156770.db2.gz IXJBBGCBIDQHBK-AWEZNQCLSA-N 0 0 382.489 3.478 50 30 GGEARN O=C(NC1CCCC1)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000005903463 204157130 /nfs/dbraw/zinc/15/71/30/204157130.db2.gz MNVYDOLEKGRAHQ-UHFFFAOYSA-N 0 0 386.879 3.287 50 30 GGEARN C/C(=N\N=C1\NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1cccs1 ZINC000005910188 204157916 /nfs/dbraw/zinc/15/79/16/204157916.db2.gz DCUXHKDKADFBPH-YVJZOELXSA-N 0 0 390.465 3.228 50 30 GGEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(F)cc2)c(OC)c1OC ZINC000005981866 204159756 /nfs/dbraw/zinc/15/97/56/204159756.db2.gz VLHJBWYIAIFDHA-KEBDBYFISA-N 0 0 388.424 3.281 50 30 GGEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccn2)cc1Br ZINC000006007083 204161973 /nfs/dbraw/zinc/16/19/73/204161973.db2.gz ZTOALYBVRLXJSG-GIJQJNRQSA-N 0 0 390.266 3.282 50 30 GGEARN C[C@@H]1c2cc3c(cc2CCN1CC(=O)Nc1cccc(C#N)c1)OCCCO3 ZINC000005422895 204130312 /nfs/dbraw/zinc/13/03/12/204130312.db2.gz GAIAQWRWVRAJJR-OAHLLOKOSA-N 0 0 377.444 3.277 50 30 GGEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc(F)cc1 ZINC000005409196 204131105 /nfs/dbraw/zinc/13/11/05/204131105.db2.gz GSIHXHZRFDNKOV-INIZCTEOSA-N 0 0 375.783 3.050 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000005483268 204134755 /nfs/dbraw/zinc/13/47/55/204134755.db2.gz KCHMLDQMOZSNMQ-CQSZACIVSA-N 0 0 376.181 3.454 50 30 GGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005488690 204135897 /nfs/dbraw/zinc/13/58/97/204135897.db2.gz BAWAZAVFBKTFGI-AMHNQIPVSA-N 0 0 393.317 3.005 50 30 GGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000005489600 204136034 /nfs/dbraw/zinc/13/60/34/204136034.db2.gz CXWWLUXKAYVNGC-SELCWUDQSA-N 0 0 384.863 3.323 50 30 GGEARN COc1cc([C@@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000005614199 204142366 /nfs/dbraw/zinc/14/23/66/204142366.db2.gz TZZACQXEUHDPFP-AWEZNQCLSA-N 0 0 395.253 3.160 50 30 GGEARN CCN(CC)c1ccc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)cc1 ZINC000005625416 204143448 /nfs/dbraw/zinc/14/34/48/204143448.db2.gz WHKFSQFPWRMBCQ-UDWIEESQSA-N 0 0 381.509 3.174 50 30 GGEARN Fc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccncc1 ZINC000005649125 204144254 /nfs/dbraw/zinc/14/42/54/204144254.db2.gz UVYMARSWEXDLKC-QGMBQPNBSA-N 0 0 378.230 3.413 50 30 GGEARN COc1ccc(-n2c(=O)c(/N=C(\C)c3ccccc3)c(C)n2C)c(O)c1OC ZINC000005677540 204145983 /nfs/dbraw/zinc/14/59/83/204145983.db2.gz JSLARKJTHGHMIX-LPYMAVHISA-N 0 0 381.432 3.348 50 30 GGEARN COc1ccc(/C(C)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1OC ZINC000005677549 204146316 /nfs/dbraw/zinc/14/63/16/204146316.db2.gz KJLONOOZSJIITP-LPYMAVHISA-N 0 0 381.432 3.348 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000006786329 204205392 /nfs/dbraw/zinc/20/53/92/204205392.db2.gz ITEASZUWVLUVFP-SFHVURJKSA-N 0 0 385.391 3.059 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006786107 204206159 /nfs/dbraw/zinc/20/61/59/204206159.db2.gz HKLZTRMPCJZXRW-SFHVURJKSA-N 0 0 396.399 3.210 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 ZINC000006786163 204206531 /nfs/dbraw/zinc/20/65/31/204206531.db2.gz RNCCHVNKCLOZKC-QGZVFWFLSA-N 0 0 387.819 3.270 50 30 GGEARN Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3ccc(C)c(Cl)c3)c(=O)n2c1 ZINC000006809430 204210362 /nfs/dbraw/zinc/21/03/62/204210362.db2.gz DOZSQFUWNMVWQR-UHFFFAOYSA-N 0 0 376.803 3.141 50 30 GGEARN Cc1cccn2c1nc1c(cc(C#N)c(=O)n1-c1cccc(Cl)c1C)c2=O ZINC000006809428 204210887 /nfs/dbraw/zinc/21/08/87/204210887.db2.gz RKVFEVMTNCNWMQ-UHFFFAOYSA-N 0 0 376.803 3.141 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000006813216 204212091 /nfs/dbraw/zinc/21/20/91/204212091.db2.gz DBOZTTTXMSNQHM-IBGZPJMESA-N 0 0 381.428 3.228 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000006812899 204212160 /nfs/dbraw/zinc/21/21/60/204212160.db2.gz AMNJUXKEQSUYKO-LJQANCHMSA-N 0 0 399.418 3.367 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000006819652 204212785 /nfs/dbraw/zinc/21/27/85/204212785.db2.gz SQPSETRAOXYUPH-DOTOQJQBSA-N 0 0 393.439 3.414 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)c(OC)c2)cc1 ZINC000006819649 204212989 /nfs/dbraw/zinc/21/29/89/204212989.db2.gz SQPSETRAOXYUPH-NVXWUHKLSA-N 0 0 393.439 3.414 50 30 GGEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc2c(c1)C(=O)NC2=O ZINC000006382052 204176281 /nfs/dbraw/zinc/17/62/81/204176281.db2.gz NXYJEWLUELCWMW-YSURURNPSA-N 0 0 395.378 3.007 50 30 GGEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000006659050 204189020 /nfs/dbraw/zinc/18/90/20/204189020.db2.gz KWZWRKYEOGAXSW-LGCYAQKOSA-N 0 0 392.546 3.258 50 30 GGEARN N#Cc1c2c(sc1NC(=O)c1nn(-c3ccc(F)cc3)ccc1=O)CCCC2 ZINC000006662478 204190318 /nfs/dbraw/zinc/19/03/18/204190318.db2.gz UJFVGTULZIDTAR-UHFFFAOYSA-N 0 0 394.431 3.436 50 30 GGEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)o1 ZINC000006662295 204190359 /nfs/dbraw/zinc/19/03/59/204190359.db2.gz BQMNGUJCBCDJCS-UHFFFAOYSA-N 0 0 388.427 3.184 50 30 GGEARN Cc1cc(C)n2nc(CC(=O)Nc3sc4c(c3C#N)CCCCC4)nc2n1 ZINC000006661982 204190367 /nfs/dbraw/zinc/19/03/67/204190367.db2.gz YHDPGSXXGCRGKR-UHFFFAOYSA-N 0 0 380.477 3.124 50 30 GGEARN N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000006697947 204191371 /nfs/dbraw/zinc/19/13/71/204191371.db2.gz MKNJVTMJQVBECP-UHFFFAOYSA-N 0 0 376.391 3.315 50 30 GGEARN CC1(C)Cc2c(C#N)c(NC(=O)N(CCO)Cc3ccccc3)sc2CO1 ZINC000006719532 204194668 /nfs/dbraw/zinc/19/46/68/204194668.db2.gz LJUUKEGNSMFMNB-UHFFFAOYSA-N 0 0 385.489 3.497 50 30 GGEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccc(Br)cc2)n1 ZINC000006760601 204201126 /nfs/dbraw/zinc/20/11/26/204201126.db2.gz IGZBNUKPXJEMQY-UHFFFAOYSA-N 0 0 397.236 3.166 50 30 GGEARN COc1cccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3C#N)CC2)c1 ZINC000006754657 204201260 /nfs/dbraw/zinc/20/12/60/204201260.db2.gz OWBVMXUHESHERA-UHFFFAOYSA-N 0 0 394.456 3.246 50 30 GGEARN COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)c(OC)cc1Cl ZINC000008682323 204283629 /nfs/dbraw/zinc/28/36/29/204283629.db2.gz KFJHALALJZAHHY-UHFFFAOYSA-N 0 0 392.912 3.492 50 30 GGEARN CCc1nn(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c(N)c1C#N ZINC000008715315 204285715 /nfs/dbraw/zinc/28/57/15/204285715.db2.gz GASNZBBTNUQGHF-UHFFFAOYSA-N 0 0 389.341 3.321 50 30 GGEARN COc1cccc(-n2c(C)cc(C(=O)CSc3ncc(C#N)c(N)n3)c2C)c1 ZINC000008990663 204296054 /nfs/dbraw/zinc/29/60/54/204296054.db2.gz ICCXDWWBLIHQHH-UHFFFAOYSA-N 0 0 393.472 3.322 50 30 GGEARN CC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)n1nnc2ccccc2c1=O ZINC000009025708 204296729 /nfs/dbraw/zinc/29/67/29/204296729.db2.gz OFZKQUHHJYYZLX-INIZCTEOSA-N 0 0 393.472 3.193 50 30 GGEARN CC(C)N1/C(=C/c2ccc3c(c2)OCCO3)C(=O)c2ccccc2S1(=O)=O ZINC000009050909 204297515 /nfs/dbraw/zinc/29/75/15/204297515.db2.gz BQBOGUVDEKMABZ-LFIBNONCSA-N 0 0 385.441 3.094 50 30 GGEARN Cc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C/c3ccccc3)S2)cc1C ZINC000009012025 204297561 /nfs/dbraw/zinc/29/75/61/204297561.db2.gz KHYXBSCJTCPFIF-KKJJZKEWSA-N 0 0 380.473 3.254 50 30 GGEARN COc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCCC#N)cc1[N+](=O)[O-] ZINC000008397769 204275654 /nfs/dbraw/zinc/27/56/54/204275654.db2.gz UPFKFKSSGOXYDM-UHFFFAOYSA-N 0 0 377.382 3.071 50 30 GGEARN CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O ZINC000008435163 204277064 /nfs/dbraw/zinc/27/70/64/204277064.db2.gz ZCRIKZSJIYJDHA-UHFFFAOYSA-N 0 0 395.507 3.409 50 30 GGEARN COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccn2)cc1 ZINC000009340099 204308876 /nfs/dbraw/zinc/30/88/76/204308876.db2.gz OEMHHTJCWMHHBA-UHFFFAOYSA-N 0 0 376.416 3.387 50 30 GGEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1 ZINC000012418422 204406180 /nfs/dbraw/zinc/40/61/80/204406180.db2.gz YAKKMRKFKDEFHC-UHFFFAOYSA-N 0 0 392.415 3.167 50 30 GGEARN CCOC(=O)CNC(=O)CSc1nc(-c2ccc(Cl)cc2)ccc1C#N ZINC000012250949 204387758 /nfs/dbraw/zinc/38/77/58/204387758.db2.gz BRKGINJCEATWFU-UHFFFAOYSA-N 0 0 389.864 3.045 50 30 GGEARN CC(=O)c1ccc(NC(=O)COc2nc(C)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000012324504 204396801 /nfs/dbraw/zinc/39/68/01/204396801.db2.gz KAJLQTPKQCVRNF-UHFFFAOYSA-N 0 0 393.443 3.333 50 30 GGEARN COc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1 ZINC000013116389 204480758 /nfs/dbraw/zinc/48/07/58/204480758.db2.gz KCNVABCHNAWYPA-VFOOBRQFSA-N 0 0 387.436 3.424 50 30 GGEARN CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)S2)cc1 ZINC000013914761 204517779 /nfs/dbraw/zinc/51/77/79/204517779.db2.gz LJVGBSAZMADNCI-LCYFTJDESA-N 0 0 387.373 3.256 50 30 GGEARN CNC(=O)[C@@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000017862123 204613408 /nfs/dbraw/zinc/61/34/08/204613408.db2.gz CNYRTTRWZBTMOP-NKWDDMGQSA-N 0 0 381.501 3.387 50 30 GGEARN C/N=C1/S/C(=C\c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C(=O)N1C ZINC000018254835 204619862 /nfs/dbraw/zinc/61/98/62/204619862.db2.gz JSEVTEGAFAFOOU-YBLIXAOFSA-N 0 0 383.473 3.413 50 30 GGEARN CCOC(=O)N1CCN(c2nc(SC)nc(-c3ccc(C)cc3)c2C#N)CC1 ZINC000019820695 204686564 /nfs/dbraw/zinc/68/65/64/204686564.db2.gz FSRWZTXJJOZUSN-UHFFFAOYSA-N 0 0 397.504 3.324 50 30 GGEARN Cc1c2sc3c(c2nc(N)c1C#N)[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N3 ZINC000020170612 204705136 /nfs/dbraw/zinc/70/51/36/204705136.db2.gz CYSBGFCMIBSCFM-NSHDSACASA-N 0 0 379.401 3.441 50 30 GGEARN N#C[C@](c1ccccn1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020404863 204713374 /nfs/dbraw/zinc/71/33/74/204713374.db2.gz KIRMFNODVGGADB-INIZCTEOSA-N 0 0 382.773 3.248 50 30 GGEARN COc1ccc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC ZINC000022172568 204776588 /nfs/dbraw/zinc/77/65/88/204776588.db2.gz FSVKUFTVQVFXJF-QGZVFWFLSA-N 0 0 390.399 3.126 50 30 GGEARN CC(C)Cc1nc(OCC(=O)NCCc2ccccc2)c(C#N)c2c1CCC2 ZINC000032091440 204909092 /nfs/dbraw/zinc/90/90/92/204909092.db2.gz SXBGGTZEJBRGTC-UHFFFAOYSA-N 0 0 377.488 3.378 50 30 GGEARN Cc1oc(-c2nc(C#N)c(NC(C)C)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040285403 205061814 /nfs/dbraw/zinc/06/18/14/205061814.db2.gz OEMOTOCAIYDBAY-UHFFFAOYSA-N 0 0 392.481 3.500 50 30 GGEARN N#Cc1ccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1 ZINC000051317146 205131117 /nfs/dbraw/zinc/13/11/17/205131117.db2.gz FOFCMHHHJUTCLU-UHFFFAOYSA-N 0 0 387.443 3.459 50 30 GGEARN N#Cc1cccc(Cn2c3ccsc3c(=O)n(-c3ccccc3F)c2=O)c1 ZINC000067258217 205242583 /nfs/dbraw/zinc/24/25/83/205242583.db2.gz OQUBXWNWGUVSDR-UHFFFAOYSA-N 0 0 377.400 3.273 50 30 GGEARN CCCn1nnc2cc(-c3cc(-c4ccc(O)c(O)c4)c(C#N)c(N)n3)ccc21 ZINC000071755030 205293174 /nfs/dbraw/zinc/29/31/74/205293174.db2.gz HOLCVFVSWAOVGE-UHFFFAOYSA-N 0 0 386.415 3.435 50 30 GGEARN Cc1cc(C)cc(-c2c(C#N)c(N)nc3c2CN(C(=O)c2ccccn2)CC3)c1 ZINC000072119496 205304280 /nfs/dbraw/zinc/30/42/80/205304280.db2.gz QISKYYVMOUWEHV-UHFFFAOYSA-N 0 0 383.455 3.413 50 30 GGEARN COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C=CC3=O)cc2)cc(OC)c1OC ZINC000074941621 205358196 /nfs/dbraw/zinc/35/81/96/205358196.db2.gz AOOPNQDZJLATMS-RUDMXATFSA-N 0 0 393.395 3.038 50 30 GGEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@@H]1c1ccc(C(N)=O)s1 ZINC000082039623 205386080 /nfs/dbraw/zinc/38/60/80/205386080.db2.gz LVZGGUSTWHAMRF-QGZVFWFLSA-N 0 0 392.484 3.346 50 30 GGEARN CS(=O)(=O)c1ccc(NC(=O)N2CCC(c3cccc(C#N)c3)CC2)cc1 ZINC000096151497 205534907 /nfs/dbraw/zinc/53/49/07/205534907.db2.gz UQCHFEHOIZVEAF-UHFFFAOYSA-N 0 0 383.473 3.373 50 30 GGEARN CCCC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319310 205605405 /nfs/dbraw/zinc/60/54/05/205605405.db2.gz FYTFJEFNDXTNGZ-KRWDZBQOSA-N 0 0 388.420 3.418 50 30 GGEARN COc1ccccc1NC(=O)N1CCC(CNC(=O)c2cccc(C#N)c2)CC1 ZINC000044004704 205661443 /nfs/dbraw/zinc/66/14/43/205661443.db2.gz FKKFRRJLOZVWHI-UHFFFAOYSA-N 0 0 392.459 3.241 50 30 GGEARN COc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000004498920 205748690 /nfs/dbraw/zinc/74/86/90/205748690.db2.gz ASGUKSLHCCHDQC-GZTJUZNOSA-N 0 0 383.267 3.160 50 30 GGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000005303159 205765135 /nfs/dbraw/zinc/76/51/35/205765135.db2.gz WOKHJGHJZFGSLS-IEAPLQLESA-N 0 0 380.535 3.067 50 30 GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCc3ccccc32)cc1 ZINC000005638965 205771490 /nfs/dbraw/zinc/77/14/90/205771490.db2.gz UHXUKSCGIWLZNQ-UHFFFAOYSA-N 0 0 382.485 3.252 50 30 GGEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000005799111 205771697 /nfs/dbraw/zinc/77/16/97/205771697.db2.gz ITIMGLAJVRKSJX-GOSISDBHSA-N 0 0 398.846 3.054 50 30 GGEARN CC1(C)Cc2c(C#N)c(N3C(=O)[C@@H]4CC(Cl)=CC[C@@H]4C3=O)sc2CO1 ZINC000100906401 205806399 /nfs/dbraw/zinc/80/63/99/205806399.db2.gz MTJOQIVGYKHLFQ-WDEREUQCSA-N 0 0 376.865 3.493 50 30 GGEARN N#Cc1cccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)c1 ZINC000169753584 205833083 /nfs/dbraw/zinc/83/30/83/205833083.db2.gz OKLBCDHMVYIJTD-IBGZPJMESA-N 0 0 389.434 3.486 50 30 GGEARN COc1ccc(C(=O)COC(=O)CCSc2nc(C)cc(C)c2C#N)cc1 ZINC000013579575 205889265 /nfs/dbraw/zinc/88/92/65/205889265.db2.gz KCLGLRBXQIUWND-UHFFFAOYSA-N 0 0 384.457 3.487 50 30 GGEARN C#CCn1c2ccccc2nc1[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 ZINC000004033562 205872423 /nfs/dbraw/zinc/87/24/23/205872423.db2.gz MNTAQNZNNOHQQP-HNNXBMFYSA-N 0 0 375.428 3.207 50 30 GGEARN C=CCNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 ZINC000002959167 206037920 /nfs/dbraw/zinc/03/79/20/206037920.db2.gz ZZUPOBNKEANEEX-UHFFFAOYSA-N 0 0 392.908 3.454 50 30 GGEARN COc1cccc(-c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)c1 ZINC000032124304 206088708 /nfs/dbraw/zinc/08/87/08/206088708.db2.gz HPLMNLKPEQASHK-ZBFHGGJFSA-N 0 0 388.427 3.007 50 30 biogenic GGEARN COc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1OC ZINC000096102879 206116041 /nfs/dbraw/zinc/11/60/41/206116041.db2.gz GPAITKRPQZWMCS-UHFFFAOYSA-N 0 0 382.420 3.046 50 30 GGEARN Cc1ccc(NC(=O)C2=C(c3ccc(C#N)cc3)NC(=S)N[C@@H]2C)c(C)c1 ZINC000252484512 206137676 /nfs/dbraw/zinc/13/76/76/206137676.db2.gz FYDQBJAKHOCDMX-CQSZACIVSA-N 0 0 376.485 3.391 50 30 GGEARN CCSc1ncc(Br)c(OCC#CI)n1 ZINC000002506177 206132520 /nfs/dbraw/zinc/13/25/20/206132520.db2.gz TXQVKWZCHMNFFD-UHFFFAOYSA-N 0 0 399.051 3.126 50 30 GGEARN CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@@]4(C)[C@@H]12 ZINC000257350726 206183285 /nfs/dbraw/zinc/18/32/85/206183285.db2.gz ZPMXXAQAMXLLIS-FKIQSMGDSA-N 0 0 388.504 3.476 50 30 GGEARN CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@H]12 ZINC000257350727 206183311 /nfs/dbraw/zinc/18/33/11/206183311.db2.gz ZPMXXAQAMXLLIS-KPNHJDTOSA-N 0 0 388.504 3.476 50 30 GGEARN CCOC(=O)c1cc(Br)c(I)cc1C#N ZINC000263625081 206184219 /nfs/dbraw/zinc/18/42/19/206184219.db2.gz WOHQVLXEPZSPPR-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CCOC(=O)c1cc(C#N)cc(I)c1Br ZINC000263623732 206184962 /nfs/dbraw/zinc/18/49/62/206184962.db2.gz KFSWGCSGDXOGBZ-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CCOC(=O)c1cc(C#N)c(Br)cc1I ZINC000263623695 206185161 /nfs/dbraw/zinc/18/51/61/206185161.db2.gz JVHKCZZKPWCXQO-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN C#CCOc1cc(Br)c(/C=C2\SC(=O)N(C)C2=O)cc1OC ZINC000004694919 206185493 /nfs/dbraw/zinc/18/54/93/206185493.db2.gz LJLVPPBOGJAJSH-QPEQYQDCSA-N 0 0 382.235 3.136 50 30 GGEARN N#Cc1ccccc1CN1CCN(c2nccc(CCC(F)(F)F)n2)CC1 ZINC000071707828 136165783 /nfs/dbraw/zinc/16/57/83/136165783.db2.gz CCIOLELJTOISHW-UHFFFAOYSA-N 0 0 375.398 3.165 50 30 GGEARN Cc1cc(C)c(C#N)c(N2CCC[C@]3(CCC(=O)N(Cc4cccnc4)C3)C2)n1 ZINC000072411815 136169631 /nfs/dbraw/zinc/16/96/31/136169631.db2.gz ASPIOJGSNIIWON-QHCPKHFHSA-N 0 0 389.503 3.374 50 30 GGEARN Cc1cc2occ(CC(=O)N3CCN(c4ccccc4C#N)C(=O)C3)c2c(C)c1 ZINC000082106467 136173583 /nfs/dbraw/zinc/17/35/83/136173583.db2.gz PMEQUULSXQUEMX-UHFFFAOYSA-N 0 0 387.439 3.339 50 30 GGEARN COc1cc(Cl)cc(CN2CCN(c3ccccc3C#N)C(=O)C2)c1OC ZINC000082133680 136173912 /nfs/dbraw/zinc/17/39/12/136173912.db2.gz NZXACIWNTUXYOS-UHFFFAOYSA-N 0 0 385.851 3.078 50 30 GGEARN CC(C)c1ccc(C#N)c(N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)n1 ZINC000091594231 136176764 /nfs/dbraw/zinc/17/67/64/136176764.db2.gz XWVUZKPILKSQTH-IBGZPJMESA-N 0 0 396.535 3.465 50 30 GGEARN Cc1cc(C#N)c(N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)nc1C ZINC000091625760 136176874 /nfs/dbraw/zinc/17/68/74/136176874.db2.gz BZVYHCUNMYLWRU-UHFFFAOYSA-N 0 0 389.503 3.374 50 30 GGEARN Cc1nccn1-c1ccc(NC(=O)[C@H]2CCCN(c3ncccc3C#N)C2)cc1 ZINC000095510747 136180717 /nfs/dbraw/zinc/18/07/17/136180717.db2.gz COOMSMIANWKRJH-SFHVURJKSA-N 0 0 386.459 3.303 50 30 GGEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(O)c2)c1 ZINC000021259490 533789035 /nfs/dbraw/zinc/78/90/35/533789035.db2.gz KQXOVBPLQTWSTL-NVXWUHKLSA-N 0 0 393.439 3.414 50 30 GGEARN COC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@H]2c1ccc(OC)c(O)c1 ZINC000049546022 534312307 /nfs/dbraw/zinc/31/23/07/534312307.db2.gz NWHBXDCFTRFFSN-GOSISDBHSA-N 0 0 397.431 3.042 50 30 GGEARN C#CCN(CC=C)Cc1cnc(S(=O)(=O)C2CCCCC2)n1CCCC ZINC000019836436 518257230 /nfs/dbraw/zinc/25/72/30/518257230.db2.gz YXNCJOSXBFFVKW-UHFFFAOYSA-N 0 0 377.554 3.411 50 30 GGEARN C#CCN1c2ccccc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)C1=O ZINC000020721629 518274118 /nfs/dbraw/zinc/27/41/18/518274118.db2.gz XCQMTDKVRRZLFD-HSZRJFAPSA-N 0 0 398.422 3.139 50 30 GGEARN C#CCOc1cc(Br)c(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000015012104 518317716 /nfs/dbraw/zinc/31/77/16/518317716.db2.gz DSBMTQOKRODOEA-NTUHNPAUSA-N 0 0 398.303 3.301 50 30 GGEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(N4CCOCC4)sc32)cc1OC ZINC000036360200 518327809 /nfs/dbraw/zinc/32/78/09/518327809.db2.gz PCBBOXPSSNCTBF-AWEZNQCLSA-N 0 0 399.472 3.124 50 30 GGEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1 ZINC000032095737 518328591 /nfs/dbraw/zinc/32/85/91/518328591.db2.gz MKFJZAFABUJKCC-INIZCTEOSA-N 0 0 389.415 3.115 50 30 GGEARN C#CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncccn2)cc1 ZINC000020729189 518331246 /nfs/dbraw/zinc/33/12/46/518331246.db2.gz ZUFPUARJRUZCSB-GOSISDBHSA-N 0 0 391.456 3.407 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1c(OC)cccc1OC ZINC000100910418 518340703 /nfs/dbraw/zinc/34/07/03/518340703.db2.gz DJJXMLKJJOERNT-DQRAZIAOSA-N 0 0 396.468 3.493 50 30 GGEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100910175 518341363 /nfs/dbraw/zinc/34/13/63/518341363.db2.gz FPFDUZNOXRRILL-DQRAZIAOSA-N 0 0 390.420 3.192 50 30 GGEARN C#CCn1c2cc3c(cc2sc1=NC(=O)Cc1ccc(CC)cc1)OCO3 ZINC000101126753 518342072 /nfs/dbraw/zinc/34/20/72/518342072.db2.gz GFUDIYWHIJUUCS-DQRAZIAOSA-N 0 0 378.453 3.297 50 30 GGEARN C#CCn1c2ccc(F)cc2s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100875393 518343268 /nfs/dbraw/zinc/34/32/68/518343268.db2.gz UYLIUXBZKVYJKO-XDOYNYLZSA-N 0 0 378.384 3.323 50 30 GGEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)CCOc1ccccc1 ZINC000100875835 518343693 /nfs/dbraw/zinc/34/36/93/518343693.db2.gz BZYDAMKFNFXGIS-LNVKXUELSA-N 0 0 393.468 3.191 50 30 GGEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)/C=C/c1ccccc1 ZINC000100875810 518343941 /nfs/dbraw/zinc/34/39/41/518343941.db2.gz TURUNJVMHMSWGP-NZXQABLRSA-N 0 0 375.453 3.435 50 30 GGEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C2CC2)c1 ZINC000005889124 518451949 /nfs/dbraw/zinc/45/19/49/518451949.db2.gz GZMTYQRRUGBOAZ-MTJSOVHGSA-N 0 0 391.880 3.391 50 30 GGEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(F)cc1 ZINC000095349898 518463009 /nfs/dbraw/zinc/46/30/09/518463009.db2.gz WJAPKTHDYIRESG-BFTVFPACSA-N 0 0 384.436 3.139 50 30 GGEARN CC(COc1ccc2ccc(=O)oc2c1)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000030734236 518476571 /nfs/dbraw/zinc/47/65/71/518476571.db2.gz DMBNICQRLCLZGL-ODLFYWEKSA-N 0 0 398.331 3.476 50 30 GGEARN Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC[C@@H](C#N)C3)csc2C1 ZINC000426640343 534362435 /nfs/dbraw/zinc/36/24/35/534362435.db2.gz DKGHTSXLBPNMOO-HNNXBMFYSA-N 0 0 384.505 3.287 50 30 GGEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCCn3ccnc3)c(=O)oc2c1 ZINC000006665025 518615816 /nfs/dbraw/zinc/61/58/16/518615816.db2.gz GYBGLAGCNRMQAW-UHFFFAOYSA-N 0 0 395.459 3.002 50 30 GGEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccccn3)c(=O)oc2c1 ZINC000006672619 518615959 /nfs/dbraw/zinc/61/59/59/518615959.db2.gz ZYMMQBGNEPSZDO-UHFFFAOYSA-N 0 0 378.428 3.310 50 30 GGEARN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)OCC)CC4)[C@H]3C[C@@H]12 ZINC000020609733 518661786 /nfs/dbraw/zinc/66/17/86/518661786.db2.gz VLIDGLKYDMEAAQ-GPUAKUCWSA-N 0 0 390.524 3.075 50 30 biogenic GGEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)[C@H]1CC(Cc2cccc(Cl)c2)=NO1 ZINC000011997034 518688452 /nfs/dbraw/zinc/68/84/52/518688452.db2.gz NBAALZIAINMWFC-KBXCAEBGSA-N 0 0 376.884 3.415 50 30 GGEARN C=CCCC(=O)NC[C@H]1Cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2O1 ZINC000014879551 518694943 /nfs/dbraw/zinc/69/49/43/518694943.db2.gz KQSXFXJVHLVYJF-QGZVFWFLSA-N 0 0 385.485 3.143 50 30 GGEARN C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1 ZINC000019940152 518770383 /nfs/dbraw/zinc/77/03/83/518770383.db2.gz BURVYYCLRYGKBJ-UHFFFAOYSA-N 0 0 387.549 3.484 50 30 GGEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(OC)cc1 ZINC000010537101 518796319 /nfs/dbraw/zinc/79/63/19/518796319.db2.gz GRQBGCXIKLPUMV-UHFFFAOYSA-N 0 0 399.472 3.431 50 30 GGEARN C=CCN(Cc1nc(-c2ccc(OC)c(C)c2)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000020907851 518797142 /nfs/dbraw/zinc/79/71/42/518797142.db2.gz NWCPQNGOLZXCKP-QGZVFWFLSA-N 0 0 390.505 3.142 50 30 GGEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000006719894 518797926 /nfs/dbraw/zinc/79/79/26/518797926.db2.gz QIHLVQHPPJNOLN-UHFFFAOYSA-N 0 0 394.387 3.482 50 30 GGEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)NC1=S ZINC000013514605 518829563 /nfs/dbraw/zinc/82/95/63/518829563.db2.gz CWJHVRDJNPUSHI-PDGQHHTCSA-N 0 0 379.485 3.215 50 30 GGEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC ZINC000101231802 518833426 /nfs/dbraw/zinc/83/34/26/518833426.db2.gz USDLPAFUMPPIPY-WOOAAIBNSA-N 0 0 379.412 3.312 50 30 GGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1nccs1 ZINC000100849184 518846424 /nfs/dbraw/zinc/84/64/24/518846424.db2.gz SHKDKPRHXNUCMB-NGFMMCKOSA-N 0 0 390.465 3.429 50 30 GGEARN C=CCN1C(=O)[C@](NC(=O)c2cccs2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020648635 518848139 /nfs/dbraw/zinc/84/81/39/518848139.db2.gz OAIICKIVXXVZBV-KRWDZBQOSA-N 0 0 393.390 3.212 50 30 GGEARN C=CCN1CC2(CCC1=O)CCN(C(=O)c1ccccc1-c1ncc[nH]1)CC2 ZINC000092078130 518858000 /nfs/dbraw/zinc/85/80/00/518858000.db2.gz OOIJXRIGCSPDOI-UHFFFAOYSA-N 0 0 378.476 3.108 50 30 GGEARN C=CCN1CCN(C(=O)c2sc(Nc3ccc(Cl)cn3)nc2C)CC1 ZINC000065306328 518865877 /nfs/dbraw/zinc/86/58/77/518865877.db2.gz JKPSSWSSTJEESS-UHFFFAOYSA-N 0 0 377.901 3.187 50 30 GGEARN C=CCN1C[C@@H](C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)CC1=O ZINC000055212171 518870069 /nfs/dbraw/zinc/87/00/69/518870069.db2.gz QYAWZHDPGYKRGM-KRWDZBQOSA-N 0 0 377.444 3.220 50 30 GGEARN C=CCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019831484 518884192 /nfs/dbraw/zinc/88/41/92/518884192.db2.gz JUBRKOYBMNZTOC-UHFFFAOYSA-N 0 0 391.515 3.003 50 30 GGEARN C=CCNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 ZINC000002989651 518936366 /nfs/dbraw/zinc/93/63/66/518936366.db2.gz VFVZLBFXJLVPNE-UHFFFAOYSA-N 0 0 378.881 3.222 50 30 GGEARN C=CCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 ZINC000002932296 518936378 /nfs/dbraw/zinc/93/63/78/518936378.db2.gz GSYGEDJUZOBTAO-UHFFFAOYSA-N 0 0 378.881 3.222 50 30 GGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000002853422 518942135 /nfs/dbraw/zinc/94/21/35/518942135.db2.gz ILJKMXGNTFSGPQ-AWEZNQCLSA-N 0 0 397.862 3.247 50 30 GGEARN C=CCNc1cc(N2CCN(C(=O)c3ccc(C)cc3)CC2)ccc1[N+](=O)[O-] ZINC000004562088 518961701 /nfs/dbraw/zinc/96/17/01/518961701.db2.gz IJAHLXWCRKBOEG-UHFFFAOYSA-N 0 0 380.448 3.464 50 30 GGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccc(OC)c1 ZINC000019928257 518971960 /nfs/dbraw/zinc/97/19/60/518971960.db2.gz PVQIZTRTMMVOIP-UHFFFAOYSA-N 0 0 383.444 3.388 50 30 GGEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OC(=O)c2ccco2)cc1 ZINC000005853611 518972753 /nfs/dbraw/zinc/97/27/53/518972753.db2.gz QRGOQPYYTVMAKX-KRWDZBQOSA-N 0 0 398.440 3.021 50 30 GGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102704444 519040920 /nfs/dbraw/zinc/04/09/20/519040920.db2.gz XUXIAMGVVZXLLG-LFVOPCPISA-N 0 0 397.427 3.303 50 30 GGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102883009 519041500 /nfs/dbraw/zinc/04/15/00/519041500.db2.gz OSHLRTDATJAHOC-YDJIHCHBSA-N 0 0 393.439 3.320 50 30 GGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1 ZINC000102493251 519046090 /nfs/dbraw/zinc/04/60/90/519046090.db2.gz RDEZBKKYORPHKF-WOOAAIBNSA-N 0 0 397.427 3.221 50 30 GGEARN C=CCOc1cccc(CN(C)C(=O)c2sc3ncn(C)c(=O)c3c2C)c1 ZINC000055254139 519053254 /nfs/dbraw/zinc/05/32/54/519053254.db2.gz SMDNALGRIVTPRP-UHFFFAOYSA-N 0 0 383.473 3.140 50 30 GGEARN C=CCOc1ccccc1CN(CC)C(=O)Cn1nc(C)c2ccccc2c1=O ZINC000055393382 519068404 /nfs/dbraw/zinc/06/84/04/519068404.db2.gz IDSCAASEVSPQGX-UHFFFAOYSA-N 0 0 391.471 3.318 50 30 GGEARN C=CCS(=O)(=O)N1CCC[C@](Cc2cccc(Cl)c2)(C(=O)OCC)C1 ZINC000014973196 519073896 /nfs/dbraw/zinc/07/38/96/519073896.db2.gz TXOTZWQCJSXLLW-GOSISDBHSA-N 0 0 385.913 3.044 50 30 GGEARN C=CCS(=O)(=O)N1CCC[C@@](Cc2cccc(Cl)c2)(C(=O)OCC)C1 ZINC000014973200 519074787 /nfs/dbraw/zinc/07/47/87/519074787.db2.gz TXOTZWQCJSXLLW-SFHVURJKSA-N 0 0 385.913 3.044 50 30 GGEARN C=CCSC1=N/C(=C\c2cc(OC)cc([N+](=O)[O-])c2OC(C)=O)C(=O)S1 ZINC000015016601 519075620 /nfs/dbraw/zinc/07/56/20/519075620.db2.gz IODHZQJJMFLKON-GHXNOFRVSA-N 0 0 394.430 3.418 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C)C(C(=O)OC)=C(C)N2 ZINC000009569596 519080974 /nfs/dbraw/zinc/08/09/74/519080974.db2.gz NNTXLOPNOGHMEX-OAHLLOKOSA-N 0 0 383.473 3.361 50 30 GGEARN C=CCSc1nnc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)s1 ZINC000005028311 519087866 /nfs/dbraw/zinc/08/78/66/519087866.db2.gz PWHCRXKYIKMOMI-UHFFFAOYSA-N 0 0 393.519 3.432 50 30 GGEARN C=CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc(OC)cc1 ZINC000004346173 519200851 /nfs/dbraw/zinc/20/08/51/519200851.db2.gz KIVRMKQXEQLLSU-UHFFFAOYSA-N 0 0 386.521 3.490 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccncc1 ZINC000002625630 519206946 /nfs/dbraw/zinc/20/69/46/519206946.db2.gz JXXNXMAACGZYGM-UHFFFAOYSA-N 0 0 379.489 3.243 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cnccn1 ZINC000002264200 519212702 /nfs/dbraw/zinc/21/27/02/519212702.db2.gz VZVNNAJTLTUBPT-UHFFFAOYSA-N 0 0 380.477 3.269 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccco1 ZINC000002522923 519214167 /nfs/dbraw/zinc/21/41/67/519214167.db2.gz AFUPEZPSHMFNLO-UHFFFAOYSA-N 0 0 398.444 3.242 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cnccn1 ZINC000002359417 519218633 /nfs/dbraw/zinc/21/86/33/519218633.db2.gz OHJDQEMKRDLASK-UHFFFAOYSA-N 0 0 396.476 3.051 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccncc1 ZINC000005045599 519222814 /nfs/dbraw/zinc/22/28/14/519222814.db2.gz IBKBHXNQJCSHTP-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccncc1 ZINC000006725645 519229027 /nfs/dbraw/zinc/22/90/27/519229027.db2.gz WKLZQSMFTGVBPO-UHFFFAOYSA-N 0 0 382.474 3.190 50 30 GGEARN C=CCn1c2sc3c(c2c2nc(-c4cccnc4)nn2c1=O)CC(C)(C)OC3 ZINC000013726193 519273548 /nfs/dbraw/zinc/27/35/48/519273548.db2.gz UBPDOBGZWGFTFU-UHFFFAOYSA-N 0 0 393.472 3.205 50 30 GGEARN CC#CC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccc3)cc2)CC1 ZINC000012718960 519329247 /nfs/dbraw/zinc/32/92/47/519329247.db2.gz MVMCSTVEACPWLR-UHFFFAOYSA-N 0 0 390.483 3.052 50 30 GGEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3nccn3CC3CC3)CC2)o1 ZINC000095509748 519330764 /nfs/dbraw/zinc/33/07/64/519330764.db2.gz DKCPPTLFVMRRDE-UHFFFAOYSA-N 0 0 381.476 3.028 50 30 GGEARN CC(C)(O)C#Cc1ccc(-c2nccn2-c2cccc(N3CCNC3=O)c2)cc1 ZINC000071735629 519330950 /nfs/dbraw/zinc/33/09/50/519330950.db2.gz BXCOWNXFSZJYTR-UHFFFAOYSA-N 0 0 386.455 3.191 50 30 GGEARN CC(=O)C=C(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 ZINC000100758618 519353263 /nfs/dbraw/zinc/35/32/63/519353263.db2.gz GITAXJVALWKUEC-KFGZODLXSA-N 0 0 375.472 3.478 50 30 biogenic GGEARN CC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019335639 519366699 /nfs/dbraw/zinc/36/66/99/519366699.db2.gz KRRJQHPTJDECOC-RBUKOAKNSA-N 0 0 382.376 3.299 50 30 GGEARN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000101302508 519448224 /nfs/dbraw/zinc/44/82/24/519448224.db2.gz WOKHJGHJZFGSLS-RGEMVIMISA-N 0 0 380.535 3.067 50 30 GGEARN CC(C)NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100154776 519718934 /nfs/dbraw/zinc/71/89/34/519718934.db2.gz MRAUWNHGWLXMGS-UHFFFAOYSA-N 0 0 396.487 3.273 50 30 GGEARN CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000005825584 519747286 /nfs/dbraw/zinc/74/72/86/519747286.db2.gz XWUAESCPVDQRRG-UWVJOHFNSA-N 0 0 382.368 3.362 50 30 biogenic GGEARN CCCN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000004553466 519865574 /nfs/dbraw/zinc/86/55/74/519865574.db2.gz KIGMIRCCXDKHDH-FGBWHXJSSA-N 0 0 379.412 3.032 50 30 GGEARN CCCC1(CCC)C(=O)NC(=O)N=C1NCCc1ccc(OC)c(OC)c1 ZINC000000828440 519888938 /nfs/dbraw/zinc/88/89/38/519888938.db2.gz DCNNINQGIDKUOZ-UHFFFAOYSA-N 0 0 375.469 3.071 50 30 biogenic GGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC ZINC000002801390 519971156 /nfs/dbraw/zinc/97/11/56/519971156.db2.gz XRMJOXZKGTXQLJ-HXUWFJFHSA-N 0 0 385.460 3.243 50 30 GGEARN CCCCCCCCCCn1c(SC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C ZINC000033353093 520027460 /nfs/dbraw/zinc/02/74/60/520027460.db2.gz DGHRDNCOGJPDQJ-CQSZACIVSA-N 0 0 396.557 3.037 50 30 biogenic GGEARN CCCCCCCCn1c2c(nc1N1CCC[C@H](C)C1)n(C)c(=O)[nH]c2=O ZINC000097987805 520051822 /nfs/dbraw/zinc/05/18/22/520051822.db2.gz AXYKHIWNMMRNFX-HNNXBMFYSA-N 0 0 375.517 3.020 50 30 GGEARN CCCCCCCCn1c2c(nc1N1C[C@H](C)C[C@H](C)C1)n(C)c(=O)[nH]c2=O ZINC000097987813 520051856 /nfs/dbraw/zinc/05/18/56/520051856.db2.gz VHAMZBQDKNQVMG-IYBDPMFKSA-N 0 0 389.544 3.266 50 30 GGEARN CCCCCCCNC(=O)CCC(=O)NCCc1ccc(OC)c(OC)c1 ZINC000098045216 520053287 /nfs/dbraw/zinc/05/32/87/520053287.db2.gz NGEJNFJUJZCFGP-UHFFFAOYSA-N 0 0 378.513 3.229 50 30 GGEARN CCCCCn1c(N=NC(CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004786248 520332980 /nfs/dbraw/zinc/33/29/80/520332980.db2.gz LQSSGJRDDZEYJY-LFVJCYFKSA-N 0 0 396.495 3.230 50 30 GGEARN CCO[C@@](F)(C(F)(F)F)C(F)(F)O[C@](F)(CC(F)(F)F)C1=NCCN1 ZINC000097949682 520455911 /nfs/dbraw/zinc/45/59/11/520455911.db2.gz GJAJOZGKSUZEQO-APPZFPTMSA-N 0 0 394.209 3.480 50 30 GGEARN CCCCN1C(=O)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C(C(C)=O)=C1C ZINC000012419940 520562091 /nfs/dbraw/zinc/56/20/91/520562091.db2.gz IOVPKFIHBBSUJA-GOSISDBHSA-N 0 0 388.430 3.489 50 30 GGEARN CCCCN1C(=O)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)C(C(C)=O)=C1C ZINC000012419943 520564962 /nfs/dbraw/zinc/56/49/62/520564962.db2.gz IOVPKFIHBBSUJA-SFHVURJKSA-N 0 0 388.430 3.489 50 30 GGEARN CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/NC(N)=S ZINC000100118782 520572653 /nfs/dbraw/zinc/57/26/53/520572653.db2.gz KCQWEMJSGSNCTJ-BQNPTPDXSA-N 0 0 378.501 3.059 50 30 GGEARN CC1(C)c2ssc(=S)c2-c2cccc3c2N1C(=O)/C3=N/NC(N)=S ZINC000100161668 520687463 /nfs/dbraw/zinc/68/74/63/520687463.db2.gz USCSFLYYWRGMEZ-RQZCQDPDSA-N 0 0 392.556 3.339 50 30 GGEARN CCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 ZINC000005009286 520722436 /nfs/dbraw/zinc/72/24/36/520722436.db2.gz NKNYGGHPAMHMLF-UHFFFAOYSA-N 0 0 390.443 3.236 50 30 GGEARN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000006783975 520774471 /nfs/dbraw/zinc/77/44/71/520774471.db2.gz YAFWTQRMJNQLJU-LJQANCHMSA-N 0 0 397.427 3.016 50 30 GGEARN CCOc1cc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)ccc1O ZINC000013535726 520783056 /nfs/dbraw/zinc/78/30/56/520783056.db2.gz NPGBVOQBCJDFFM-XCLFUZPHSA-N 0 0 392.415 3.391 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000020028848 520795451 /nfs/dbraw/zinc/79/54/51/520795451.db2.gz JGXCGAVHQSRQJC-FQEVSTJZSA-N 0 0 398.478 3.289 50 30 GGEARN CC1=C(C(N)=S)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(N1)c1ccccc1C2=O ZINC000103120555 520828759 /nfs/dbraw/zinc/82/87/59/520828759.db2.gz CCBDMPHSGFWZSQ-INIZCTEOSA-N 0 0 377.425 3.449 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102798295 520843014 /nfs/dbraw/zinc/84/30/14/520843014.db2.gz NBILZSIMJJEMAX-YDJIHCHBSA-N 0 0 395.455 3.462 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1 ZINC000102534872 520843505 /nfs/dbraw/zinc/84/35/05/520843505.db2.gz BMMSCMGNZBDPDP-WOOAAIBNSA-N 0 0 399.418 3.293 50 30 GGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000017746807 520878983 /nfs/dbraw/zinc/87/89/83/520878983.db2.gz PUUUKSHZNMRJLP-LJQANCHMSA-N 0 0 399.418 3.449 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccco2)cc1 ZINC000005489183 520879111 /nfs/dbraw/zinc/87/91/11/520879111.db2.gz BTYOYAJXPIMDRT-LPHOPBHVSA-N 0 0 397.427 3.436 50 30 GGEARN CCOc1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1 ZINC000013573367 521037331 /nfs/dbraw/zinc/03/73/31/521037331.db2.gz DDVLQIIVHYGGGB-QGZVFWFLSA-N 0 0 394.456 3.209 50 30 GGEARN CCOC(=O)[C@@](O)(c1ccc(N(C)C(=O)O/N=C(\C)Cl)cc1)C(F)(F)F ZINC000100681985 521176320 /nfs/dbraw/zinc/17/63/20/521176320.db2.gz KMDSPZIRLHLQBI-IEEVUCOHSA-N 0 0 396.749 3.145 50 30 GGEARN CCCCc1ccc(NN=C(C(C)=O)C(=O)Nc2ccc(C(N)=O)cc2)cc1 ZINC000002894177 521273991 /nfs/dbraw/zinc/27/39/91/521273991.db2.gz WWRAVLLOGANGKV-NCELDCMTSA-N 0 0 380.448 3.124 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccco2)c1 ZINC000006197062 521316676 /nfs/dbraw/zinc/31/66/76/521316676.db2.gz ZQTKRYABORHHPZ-SFHVURJKSA-N 0 0 385.416 3.293 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccs2)c1 ZINC000006197078 521317518 /nfs/dbraw/zinc/31/75/18/521317518.db2.gz SXZHELOPSHBJNW-QGZVFWFLSA-N 0 0 387.457 3.372 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)c1 ZINC000006134325 521317547 /nfs/dbraw/zinc/31/75/47/521317547.db2.gz TUUNWTIOMANMRG-IBGZPJMESA-N 0 0 396.443 3.095 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccs2)c1 ZINC000006197070 521317824 /nfs/dbraw/zinc/31/78/24/521317824.db2.gz SXZHELOPSHBJNW-KRWDZBQOSA-N 0 0 387.457 3.372 50 30 GGEARN CCCc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)cc1 ZINC000017078836 521407775 /nfs/dbraw/zinc/40/77/75/521407775.db2.gz LPAUAIXQNJUBHO-XKZIYDEJSA-N 0 0 386.452 3.481 50 30 GGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000102744963 521755361 /nfs/dbraw/zinc/75/53/61/521755361.db2.gz IQSMNTKWVGQRTP-NHFXJNLRSA-N 0 0 389.455 3.151 50 30 GGEARN CNC(=S)N/N=C1/c2ccccc2N(Cc2c(Cl)cccc2Cl)C1=O ZINC000102879371 521930840 /nfs/dbraw/zinc/93/08/40/521930840.db2.gz IZGXBMBWJIJWTR-QNGOZBTKSA-N 0 0 393.299 3.338 50 30 GGEARN COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000013423878 521940054 /nfs/dbraw/zinc/94/00/54/521940054.db2.gz STANNINUXFZXMK-BLRPHQBRSA-N 0 0 397.456 3.063 50 30 GGEARN COc1cc(/C=N/C2C3(C)CN4CC2(C)CN(C3)C4c2ccco2)ccc1O ZINC000032094753 521983431 /nfs/dbraw/zinc/98/34/31/521983431.db2.gz RNCXOVAYAJDCEW-AUEPDCJTSA-N 0 0 381.476 3.138 50 30 GGEARN COc1cc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(C)c(C)c3)S2)ccc1O ZINC000006503718 521987230 /nfs/dbraw/zinc/98/72/30/521987230.db2.gz QIBMAWWDTVAYOD-PGNNWUFWSA-N 0 0 383.473 3.182 50 30 GGEARN COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC ZINC000013563998 521987875 /nfs/dbraw/zinc/98/78/75/521987875.db2.gz GVKHYHCKHXZCBK-HZHRSRAPSA-N 0 0 383.492 3.173 50 30 GGEARN COc1cc(/C=N/NC(N)=S)ccc1OCCCOc1ccc(C)c(C)c1 ZINC000004590156 521989487 /nfs/dbraw/zinc/98/94/87/521989487.db2.gz ICXLQTWRTBHEPG-LPYMAVHISA-N 0 0 387.505 3.327 50 30 GGEARN COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000004207681 521991274 /nfs/dbraw/zinc/99/12/74/521991274.db2.gz CPVWYPFEKJNSGL-SRZZPIQSSA-N 0 0 393.896 3.282 50 30 GGEARN COc1cc(/C=N\S(=O)(=O)c2cccs2)cc(Br)c1O ZINC000017863191 522011233 /nfs/dbraw/zinc/01/12/33/522011233.db2.gz OJOAFWPAYNAGSH-AUWJEWJLSA-N 0 0 376.253 3.033 50 30 GGEARN COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019535999 522172249 /nfs/dbraw/zinc/17/22/49/522172249.db2.gz WXNOZWVRIJRBOE-IBGZPJMESA-N 0 0 383.444 3.393 50 30 GGEARN COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000013597673 522630443 /nfs/dbraw/zinc/63/04/43/522630443.db2.gz WYEZDKBTZQMRAG-YVSFHVDLSA-N 0 0 396.491 3.297 50 30 GGEARN COC(=O)C=C1SC(=NNc2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C1=O ZINC000094992772 522741628 /nfs/dbraw/zinc/74/16/28/522741628.db2.gz GZPXMJTYLCPFTI-OTUPYVCLSA-N 0 0 398.400 3.115 50 30 GGEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+](C)C)C1=O ZINC000020611329 522816718 /nfs/dbraw/zinc/81/67/18/522816718.db2.gz BJMPAFPOMORMFH-OCKHKDLRSA-N 0 0 385.416 3.096 50 30 biogenic GGEARN COc1cc(OC)c(OC)cc1/C=N/N1CCN(Cc2ccc(C)cc2)CC1 ZINC000019879144 522821876 /nfs/dbraw/zinc/82/18/76/522821876.db2.gz HYWPUSIMBKBTHF-HZHRSRAPSA-N 0 0 383.492 3.173 50 30 GGEARN COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000020085962 522936226 /nfs/dbraw/zinc/93/62/26/522936226.db2.gz CZVXHFGIUBQERJ-HNNXBMFYSA-N 0 0 399.447 3.342 50 30 GGEARN COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000020028830 522951066 /nfs/dbraw/zinc/95/10/66/522951066.db2.gz XAWNFUUTCFAZEP-NRFANRHFSA-N 0 0 396.487 3.381 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102926829 523272026 /nfs/dbraw/zinc/27/20/26/523272026.db2.gz YZXGCZFICNYEER-NHFXJNLRSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(F)cc1 ZINC000102878560 523276481 /nfs/dbraw/zinc/27/64/81/523276481.db2.gz GEEJPZFRBDQJDH-IBOXJLQUSA-N 0 0 375.421 3.345 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)cc1 ZINC000102800042 523277895 /nfs/dbraw/zinc/27/78/95/523277895.db2.gz CHRDUJLYXGOOHU-GROYHEBESA-N 0 0 387.457 3.215 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F ZINC000006786093 523279861 /nfs/dbraw/zinc/27/98/61/523279861.db2.gz MXYLFNUCMOUCAW-IBGZPJMESA-N 0 0 399.418 3.449 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006786114 523282126 /nfs/dbraw/zinc/28/21/26/523282126.db2.gz QHNPOBRTBOCYPR-SFHVURJKSA-N 0 0 396.399 3.210 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000005014456 523285321 /nfs/dbraw/zinc/28/53/21/523285321.db2.gz DFBZQYFMPIWERE-LJQANCHMSA-N 0 0 381.428 3.310 50 30 GGEARN COCCCN1C(=O)CS/C1=N\c1ccn(Cc2c(F)cccc2Cl)n1 ZINC000101647526 523285841 /nfs/dbraw/zinc/28/58/41/523285841.db2.gz IRJJJZVTSFFZTR-JZJYNLBNSA-N 0 0 396.875 3.323 50 30 GGEARN COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100032493 523364102 /nfs/dbraw/zinc/36/41/02/523364102.db2.gz SNGOGHJPTYIINA-CXUHLZMHSA-N 0 0 375.297 3.256 50 30 GGEARN COc1ccc(/C=C2\Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C2=O)cc1 ZINC000013540502 523423121 /nfs/dbraw/zinc/42/31/21/523423121.db2.gz JAYPMIWWTGMVFJ-UYRXBGFRSA-N 0 0 395.411 3.451 50 30 GGEARN COc1ccc(CN=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC ZINC000016959619 523440453 /nfs/dbraw/zinc/44/04/53/523440453.db2.gz LGPWYAMQKHORAH-SRZZPIQSSA-N 0 0 397.456 3.466 50 30 GGEARN COc1ccc(/C=N/N=C2\SCC(=O)N2Cc2ccccc2C)cc1OC ZINC000013552762 523440916 /nfs/dbraw/zinc/44/09/16/523440916.db2.gz SHWXEYMIRHURLT-GRWXYWTESA-N 0 0 383.473 3.478 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2cccs2)cc1 ZINC000017112285 523573390 /nfs/dbraw/zinc/57/33/90/523573390.db2.gz HVSOPCYPHRJMLA-INIZCTEOSA-N 0 0 393.424 3.330 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc(Cl)cc1Cl ZINC000102562981 523661962 /nfs/dbraw/zinc/66/19/62/523661962.db2.gz AQLYYMLYSRJENN-CYBUAMNDSA-N 0 0 382.243 3.249 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000013519326 523665592 /nfs/dbraw/zinc/66/55/92/523665592.db2.gz ZEPMZIVJWHYAGI-FFIJEWMLSA-N 0 0 382.243 3.249 50 30 GGEARN COc1ccc(C(=O)OCC#CCSc2nnc(-c3ccncc3)o2)cc1 ZINC000002373461 523771154 /nfs/dbraw/zinc/77/11/54/523771154.db2.gz YILDQEHHFXXVDB-UHFFFAOYSA-N 0 0 381.413 3.093 50 30 GGEARN COc1ccc(C(=O)[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1OC ZINC000011753745 523778576 /nfs/dbraw/zinc/77/85/76/523778576.db2.gz DELKMWHJFVQGRV-IBGZPJMESA-N 0 0 377.440 3.177 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Cl)c1 ZINC000102798325 523790042 /nfs/dbraw/zinc/79/00/42/523790042.db2.gz FYYJXVFACDTAFA-UYTDBDHRSA-N 0 0 375.808 3.310 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000017246007 523793389 /nfs/dbraw/zinc/79/33/89/523793389.db2.gz MVMYRKXEWKMYDT-IBGZPJMESA-N 0 0 396.443 3.094 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1 ZINC000004312594 523793752 /nfs/dbraw/zinc/79/37/52/523793752.db2.gz NHOCKLJMIRJSPP-KRWDZBQOSA-N 0 0 387.457 3.290 50 30 GGEARN CCc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000005961699 523950923 /nfs/dbraw/zinc/95/09/23/523950923.db2.gz CHBCYHRUFSTZDN-AGKWGAAGSA-N 0 0 383.473 3.127 50 30 GGEARN CN(C)/N=C1/c2ccccc2N(CN2CCC(Cc3ccccc3)CC2)C1=O ZINC000055211488 523969022 /nfs/dbraw/zinc/96/90/22/523969022.db2.gz UBTNLCDBSAXSDQ-GYHWCHFESA-N 0 0 376.504 3.211 50 30 GGEARN COc1ccc(CCNC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)cc1 ZINC000100429117 523973452 /nfs/dbraw/zinc/97/34/52/523973452.db2.gz FOMANVOGWBJCEF-UHFFFAOYSA-N 0 0 379.456 3.436 50 30 GGEARN COc1ccc(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)cc1OC ZINC000100565115 523974108 /nfs/dbraw/zinc/97/41/08/523974108.db2.gz FLCYOYLRLMRREE-UHFFFAOYSA-N 0 0 379.456 3.436 50 30 GGEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000005721103 524020225 /nfs/dbraw/zinc/02/02/25/524020225.db2.gz NLGUWFXQBPUYAE-DEBVBTQESA-N 0 0 398.444 3.457 50 30 GGEARN COc1cccc2cc(C(=O)Nc3ccc(F)c(F)c3)/c(=N\OC(C)=O)oc21 ZINC000103217286 524259509 /nfs/dbraw/zinc/25/95/09/524259509.db2.gz NXEYZTZASIXPSJ-FCDQGJHFSA-N 0 0 388.326 3.351 50 30 GGEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccccc3)C2=O)cc1 ZINC000004099483 524392478 /nfs/dbraw/zinc/39/24/78/524392478.db2.gz HSUQUSVZOCYHFB-KOWBDXASSA-N 0 0 396.472 3.009 50 30 GGEARN COc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000100129374 524591345 /nfs/dbraw/zinc/59/13/45/524591345.db2.gz SXOLPQVKMPFPIO-CRAIPNDOSA-N 0 0 390.439 3.171 50 30 GGEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000102862434 524744415 /nfs/dbraw/zinc/74/44/15/524744415.db2.gz YNOVZBYOGBOQBZ-MUMUDSPHSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccccc1[C@@H]1NC(=O)C(O)=C1C(=O)c1ccc(Br)cc1 ZINC000102863999 524762369 /nfs/dbraw/zinc/76/23/69/524762369.db2.gz JMAXIZKLEACJPF-IDTYTIONSA-N 0 0 388.217 3.167 50 30 GGEARN COc1nc(N=NCc2cccc(Br)c2)nc(N2CCCCC2)n1 ZINC000005049931 524979157 /nfs/dbraw/zinc/97/91/57/524979157.db2.gz WTOATUWOXGHXFP-WOJGMQOQSA-N 0 0 391.273 3.079 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)no1 ZINC000009359856 525049567 /nfs/dbraw/zinc/04/95/67/525049567.db2.gz KQTKYFBGYMBMHQ-SFHVURJKSA-N 0 0 376.368 3.472 50 30 GGEARN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000000852330 525225870 /nfs/dbraw/zinc/22/58/70/525225870.db2.gz MMMAVAZAVJFBQM-HXUWFJFHSA-N 0 0 381.428 3.231 50 30 biogenic GGEARN COc1ccc([C@@H]2[C@H](C(=O)Nc3nc[nH]n3)c3ccccc3C(=O)N2C)cc1 ZINC000095473707 525273171 /nfs/dbraw/zinc/27/31/71/525273171.db2.gz KVKUPSFVEKYNQJ-IAGOWNOFSA-N 0 0 377.404 3.012 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102799274 525383428 /nfs/dbraw/zinc/38/34/28/525383428.db2.gz GASNEIZRCURDTR-JXQDGVRSSA-N 0 0 393.439 3.296 50 30 GGEARN COc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000020028850 525384535 /nfs/dbraw/zinc/38/45/35/525384535.db2.gz KUMMPOVORRSXON-NRFANRHFSA-N 0 0 396.487 3.381 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccccc2)cc1 ZINC000009375033 525396820 /nfs/dbraw/zinc/39/68/20/525396820.db2.gz PTOZSOMXBLKLOY-CRAIPNDOSA-N 0 0 390.439 3.171 50 30 GGEARN COc1ccc([C@H]2[C@H](C(=O)Nc3nc[nH]n3)c3ccccc3C(=O)N2C)cc1 ZINC000095473708 525433886 /nfs/dbraw/zinc/43/38/86/525433886.db2.gz KVKUPSFVEKYNQJ-SJORKVTESA-N 0 0 377.404 3.012 50 30 GGEARN COc1ccc2c(c1)OCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000005074175 525555307 /nfs/dbraw/zinc/55/53/07/525555307.db2.gz GFJYFBPNPGONOB-RCCKNPSSSA-N 0 0 387.388 3.065 50 30 GGEARN Cc1ccc(S(=O)(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C2)cc1 ZINC000034496972 525625568 /nfs/dbraw/zinc/62/55/68/525625568.db2.gz SMCDOKNEALHLNF-KRWDZBQOSA-N 0 0 375.446 3.111 50 30 GGEARN Cc1ccc(S(=O)(=O)n2cc([C@@H](C#N)N3CCOCC3)c3ccccc32)cc1 ZINC000035588025 525636065 /nfs/dbraw/zinc/63/60/65/525636065.db2.gz BJEWVNVBWARRHG-OAQYLSRUSA-N 0 0 395.484 3.084 50 30 GGEARN COc1ccc2nc(NC(N)=NC(=O)Cc3ccc(Cl)cc3)nc(C)c2c1 ZINC000005061634 525669041 /nfs/dbraw/zinc/66/90/41/525669041.db2.gz LLQRXJKKNDWGJD-UHFFFAOYSA-N 0 0 383.839 3.096 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000102935194 525945080 /nfs/dbraw/zinc/94/50/80/525945080.db2.gz RPSAILNKOUXLKL-NHFXJNLRSA-N 0 0 385.423 3.407 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000104108908 525945981 /nfs/dbraw/zinc/94/59/81/525945981.db2.gz LZRCLJKKZBECSF-GHNGSUTGSA-N 0 0 385.847 3.453 50 30 GGEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ncccn2)cc1 ZINC000102515326 525983069 /nfs/dbraw/zinc/98/30/69/525983069.db2.gz WCBJLYIZYXZFBG-UYTDBDHRSA-N 0 0 377.425 3.473 50 30 GGEARN Fc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000030293444 526322488 /nfs/dbraw/zinc/32/24/88/526322488.db2.gz VRGDZORKXBPUSY-HMAPJEAMSA-N 0 0 393.426 3.037 50 30 GGEARN Fc1ccc(/C=N\OCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1 ZINC000013777970 526322622 /nfs/dbraw/zinc/32/26/22/526322622.db2.gz COEOUQRNHCLMAU-VROXFSQNSA-N 0 0 387.378 3.153 50 30 GGEARN Cc1nnc(=O)[nH]c1NN=Cc1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000004422719 526322802 /nfs/dbraw/zinc/32/28/02/526322802.db2.gz ASAZOTDFQFJLRD-ZVBGSRNCSA-N 0 0 387.802 3.291 50 30 GGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000006659054 526358898 /nfs/dbraw/zinc/35/88/98/526358898.db2.gz KWZWRKYEOGAXSW-GPASRXLFSA-N 0 0 392.546 3.258 50 30 GGEARN Fc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004402098 526406609 /nfs/dbraw/zinc/40/66/09/526406609.db2.gz GEGVXKVVMHZMQL-PXLXIMEGSA-N 0 0 383.475 3.437 50 30 GGEARN O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000001392836 526433406 /nfs/dbraw/zinc/43/34/06/526433406.db2.gz ZUEXWWDGLNLRIM-UHFFFAOYSA-N 0 0 392.864 3.338 50 30 GGEARN N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCC1 ZINC000002269081 526505668 /nfs/dbraw/zinc/50/56/68/526505668.db2.gz FUVYAXJVGKXUDA-SFHVURJKSA-N 0 0 385.471 3.196 50 30 GGEARN C=CCNC(=O)CSc1nc(C(F)(F)F)cc(-c2cnn(C)c2C)c1C#N ZINC000006275655 526578368 /nfs/dbraw/zinc/57/83/68/526578368.db2.gz YNHYDXAZHHXYOZ-UHFFFAOYSA-N 0 0 395.410 3.075 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1 ZINC000013553155 526833164 /nfs/dbraw/zinc/83/31/64/526833164.db2.gz WYMBINPTLUFEPB-KRWDZBQOSA-N 0 0 377.425 3.317 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000102859851 526950981 /nfs/dbraw/zinc/95/09/81/526950981.db2.gz USXDVGXLSJKKBV-YDJIHCHBSA-N 0 0 387.439 3.395 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1)c1ccccc1 ZINC000102877474 526951163 /nfs/dbraw/zinc/95/11/63/526951163.db2.gz CPEHGWGALIZBBU-SELCWUDQSA-N 0 0 393.468 3.457 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(O)c1 ZINC000102508565 526953917 /nfs/dbraw/zinc/95/39/17/526953917.db2.gz IWMNRIYNAIEGAG-SQUHQTGPSA-N 0 0 385.441 3.054 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(F)c1 ZINC000102932985 526954413 /nfs/dbraw/zinc/95/44/13/526954413.db2.gz XUCOPGFHAVUPCG-ILCKISKLSA-N 0 0 387.432 3.488 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000102802952 526955343 /nfs/dbraw/zinc/95/53/43/526955343.db2.gz NESPSMRASRXLFT-GROYHEBESA-N 0 0 377.425 3.160 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000102873221 526955579 /nfs/dbraw/zinc/95/55/79/526955579.db2.gz YZLJMOFIYSSYFK-HVESIFNPSA-N 0 0 377.425 3.160 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1 ZINC000102805478 526955628 /nfs/dbraw/zinc/95/56/28/526955628.db2.gz PNYDAZDLUQTMIS-GROYHEBESA-N 0 0 377.425 3.160 50 30 GGEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccccn3)C12 ZINC000018198875 526969382 /nfs/dbraw/zinc/96/93/82/526969382.db2.gz YVIVZUVCDVLHHF-SFHVURJKSA-N 0 0 390.472 3.382 50 30 GGEARN O=C1CS/C(=N\S(=O)(=O)c2ccc(Cl)s2)N1C1CCCCC1 ZINC000102921457 527015327 /nfs/dbraw/zinc/01/53/27/527015327.db2.gz HJDKUXAZKBGWET-SQFISAMPSA-N 0 0 378.928 3.354 50 30 GGEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccncc2)/C1=C\c1ccccc1O ZINC000013734549 527136129 /nfs/dbraw/zinc/13/61/29/527136129.db2.gz BEFKDUPNBCHEQH-AQTBWJFISA-N 0 0 392.436 3.216 50 30 GGEARN C=CCc1cc(C(=O)NCc2nc(-c3cccc(OC)c3)no2)ccc1OC ZINC000095482245 527233051 /nfs/dbraw/zinc/23/30/51/527233051.db2.gz VRBQLXLTIDUILU-UHFFFAOYSA-N 0 0 379.416 3.412 50 30 GGEARN C=CCc1ccc(OCCCn2c(CNC=O)nc3ccccc32)c(OC)c1 ZINC000007545344 527254154 /nfs/dbraw/zinc/25/41/54/527254154.db2.gz WIQXDPXDNFJSQY-UHFFFAOYSA-N 0 0 379.460 3.489 50 30 GGEARN O=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095676905 527261015 /nfs/dbraw/zinc/26/10/15/527261015.db2.gz KJGYBFLEIPDFNQ-UHFFFAOYSA-N 0 0 382.122 3.321 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(F)cc1 ZINC000004736248 527336809 /nfs/dbraw/zinc/33/68/09/527336809.db2.gz GIQTWQDEKPGNPT-UHFFFAOYSA-N 0 0 375.454 3.458 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccncc1 ZINC000000778518 527337142 /nfs/dbraw/zinc/33/71/42/527337142.db2.gz KGRSNRUBNPYBSE-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN O=[N+]([O-])c1cccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)c1 ZINC000009357232 527385337 /nfs/dbraw/zinc/38/53/37/527385337.db2.gz SWYHUQFEKVSFHK-YBFXNURJSA-N 0 0 391.416 3.414 50 30 GGEARN O=C(/C=C/c1ccc(F)cc1)c1cccc(I)c(=O)c1O ZINC000019909839 527610530 /nfs/dbraw/zinc/61/05/30/527610530.db2.gz WOMPPHVVEIGWGE-RMKNXTFCSA-N 0 0 396.155 3.392 50 30 GGEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@H]2C(=O)NCCc2ccccc2)CC1 ZINC000014999974 527663390 /nfs/dbraw/zinc/66/33/90/527663390.db2.gz NODFMBDEJRISIL-QFIPXVFZSA-N 0 0 386.495 3.026 50 30 GGEARN CC1(C)Cc2c(C#N)c(OCCc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000071280850 534944684 /nfs/dbraw/zinc/94/46/84/534944684.db2.gz YVARUAUPHDSWJV-UHFFFAOYSA-N 0 0 393.487 3.263 50 30 GGEARN CC(C)(O)CCc1cccc(C(=O)N2CCN(c3cccc(C#N)c3)CC2)c1 ZINC000072454116 535294401 /nfs/dbraw/zinc/29/44/01/535294401.db2.gz UVVQGEKZNSGPCX-UHFFFAOYSA-N 0 0 377.488 3.224 50 30 GGEARN COc1nccc(N2CCC[C@H](c3nccn3Cc3cscn3)C2)c1C#N ZINC000095523150 537145700 /nfs/dbraw/zinc/14/57/00/537145700.db2.gz VQKUYOKSLZQVHD-AWEZNQCLSA-N 0 0 380.477 3.047 50 30 GGEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccccc2)C1=O ZINC000000783822 564180257 /nfs/dbraw/zinc/18/02/57/564180257.db2.gz VEVPQYNODQMPCH-LJQANCHMSA-N 0 0 386.245 3.442 50 30 GGEARN COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1Br ZINC000000813080 564181395 /nfs/dbraw/zinc/18/13/95/564181395.db2.gz PHNVKQWSHKFJDW-UHFFFAOYSA-N 0 0 381.251 3.325 50 30 GGEARN COCc1cc(C)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)c1C#N ZINC000000810881 564181553 /nfs/dbraw/zinc/18/15/53/564181553.db2.gz CFMSJVVRCQXMCM-UHFFFAOYSA-N 0 0 380.231 3.120 50 30 GGEARN Cn1c2ccc(/N=C/c3ccc(Br)c([N+](=O)[O-])c3)cc2n(C)c1=O ZINC000001093353 564183157 /nfs/dbraw/zinc/18/31/57/564183157.db2.gz WZSNDNZHUXUWIR-GIJQJNRQSA-N 0 0 389.209 3.298 50 30 GGEARN Cc1c(Br)c([N+](=O)[O-])nn1[C@H](C)C(=O)Nc1ccc(CC#N)cc1 ZINC000001072345 564183333 /nfs/dbraw/zinc/18/33/33/564183333.db2.gz FIYCBKDMTIGAFG-SNVBAGLBSA-N 0 0 392.213 3.128 50 30 GGEARN C=C(C)Cn1c(SCC(=O)OCC)nc2ccc(Br)cc2c1=O ZINC000001113008 564183491 /nfs/dbraw/zinc/18/34/91/564183491.db2.gz NWXGUCUIGNOJHV-UHFFFAOYSA-N 0 0 397.294 3.390 50 30 GGEARN CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000001123975 564183697 /nfs/dbraw/zinc/18/36/97/564183697.db2.gz JMCUGTAQEZKPMG-UHFFFAOYSA-N 0 0 398.271 3.124 50 30 GGEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000001248730 564184159 /nfs/dbraw/zinc/18/41/59/564184159.db2.gz XUFVTJAZERLTGY-MRXNPFEDSA-N 0 0 387.233 3.329 50 30 GGEARN CC1=CC(=NOC(=O)c2ccccc2I)C=C(C)C1=O ZINC000001184452 564184683 /nfs/dbraw/zinc/18/46/83/564184683.db2.gz DFBPSCHWNHZWNB-UHFFFAOYSA-N 0 0 381.169 3.279 50 30 GGEARN Cc1ccc(S(=O)(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)cc1 ZINC000001217124 564184723 /nfs/dbraw/zinc/18/47/23/564184723.db2.gz LALVPVKFXOQPQH-DJKKODMXSA-N 0 0 376.821 3.067 50 30 GGEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CCN1c1ccc(Br)cc1 ZINC000001269082 564184884 /nfs/dbraw/zinc/18/48/84/564184884.db2.gz LTKAYXDFZXXTKV-UHFFFAOYSA-N 0 0 383.249 3.432 50 30 GGEARN CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(Br)cc1 ZINC000001189214 564184998 /nfs/dbraw/zinc/18/49/98/564184998.db2.gz VPJDPUMGGLQZTA-RQZCQDPDSA-N 0 0 381.299 3.302 50 30 GGEARN N#Cc1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1 ZINC000001390031 564185349 /nfs/dbraw/zinc/18/53/49/564185349.db2.gz GSNZTFZGFMTVJI-UHFFFAOYSA-N 0 0 396.299 3.376 50 30 GGEARN C=CCOc1c(Br)cc(/C=C2\NC(=S)N(C)C2=O)cc1OCC ZINC000002168178 564186877 /nfs/dbraw/zinc/18/68/77/564186877.db2.gz CGEAVNONBVPCBX-WQLSENKSSA-N 0 0 397.294 3.100 50 30 GGEARN O=[N+]([O-])c1ccc([C@@H]2C[C@@H](C(Cl)(Cl)Cl)OS(=O)(=O)O2)cc1 ZINC000003154966 564193159 /nfs/dbraw/zinc/19/31/59/564193159.db2.gz PJXNJUSJPRZPOY-IUCAKERBSA-N 0 0 376.601 3.056 50 30 GGEARN O=C(/C=C/N1CCC[C@@H]1C(=O)Nc1ccc(Br)cc1)C(F)(F)F ZINC000004175666 564201167 /nfs/dbraw/zinc/20/11/67/564201167.db2.gz FKUYLYZJOQMFRZ-YPUOHESYSA-N 0 0 391.187 3.497 50 30 GGEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(Br)cc2)C1=O ZINC000004164520 564201200 /nfs/dbraw/zinc/20/12/00/564201200.db2.gz UBRMUYNKKSAFIT-IBGZPJMESA-N 0 0 386.245 3.442 50 30 GGEARN Cc1cccc(C(=N)NOC(=O)COc2ccc(Br)c(C)c2)c1 ZINC000004685133 564205058 /nfs/dbraw/zinc/20/50/58/564205058.db2.gz DUVMZIQFVJOMTG-UHFFFAOYSA-N 0 0 377.238 3.308 50 30 GGEARN C=CCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000004723310 564206577 /nfs/dbraw/zinc/20/65/77/564206577.db2.gz MFLWRROPZYFIEY-UHFFFAOYSA-N 0 0 378.881 3.146 50 30 GGEARN Cc1cccc(C(=N)NOC(=O)COc2ccc(Br)cc2C)c1 ZINC000004845247 564208127 /nfs/dbraw/zinc/20/81/27/564208127.db2.gz NNNAYSHRNUZDQE-UHFFFAOYSA-N 0 0 377.238 3.308 50 30 GGEARN Cc1cc(OCC(=O)ONC(=N)c2ccccc2)cc(C)c1Br ZINC000004845415 564208665 /nfs/dbraw/zinc/20/86/65/564208665.db2.gz OOEZBYIWGTXKFS-UHFFFAOYSA-N 0 0 377.238 3.308 50 30 GGEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C[C@H]1CCCO1 ZINC000009420969 564252768 /nfs/dbraw/zinc/25/27/68/564252768.db2.gz HXMDKAMUJSTVCW-CYBMUJFWSA-N 0 0 375.881 3.155 50 30 GGEARN C=CCn1nnnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000011689878 564264544 /nfs/dbraw/zinc/26/45/44/564264544.db2.gz HEDCDRSZWANNAE-UHFFFAOYSA-N 0 0 377.779 3.262 50 30 GGEARN Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(=S)Nc1ccccc1 ZINC000012446973 564268384 /nfs/dbraw/zinc/26/83/84/564268384.db2.gz LDYCNHQVRIFYFB-UHFFFAOYSA-N 0 0 389.278 3.400 50 30 GGEARN Cc1ccc2c(c1Br)C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)N2 ZINC000012462636 564268402 /nfs/dbraw/zinc/26/84/02/564268402.db2.gz WQSKKDLXVBGQNO-UHFFFAOYSA-N 0 0 375.182 3.434 50 30 GGEARN COc1cc(/C=N/O)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000013913917 564278408 /nfs/dbraw/zinc/27/84/08/564278408.db2.gz KZLIZPADISFHFU-GIJQJNRQSA-N 0 0 379.210 3.283 50 30 GGEARN O=C(O/N=C(/c1ccc(Br)cc1)N1CCOCC1)c1ccccc1 ZINC000016134158 564291746 /nfs/dbraw/zinc/29/17/46/564291746.db2.gz PDICIGCBTUFUDQ-JZJYNLBNSA-N 0 0 389.249 3.300 50 30 GGEARN N#Cc1cc2c(N)c(C(=O)Nc3ccccc3Br)sc2nc1N ZINC000018227775 564301295 /nfs/dbraw/zinc/30/12/95/564301295.db2.gz HYHTZTUMHQXGHX-UHFFFAOYSA-N 0 0 388.250 3.347 50 30 GGEARN CC(C)CCn1c(SCC(=O)Nc2nc[nH]n2)nc2ccsc2c1=O ZINC000033175268 564410632 /nfs/dbraw/zinc/41/06/32/564410632.db2.gz HZKOZENRVAIKCW-UHFFFAOYSA-N 0 0 378.483 3.003 50 30 GGEARN COC(=O)[C@H]1C(=O)C(=CNc2ccc(Br)cc2)C(=O)CC1(C)C ZINC000100319023 564914068 /nfs/dbraw/zinc/91/40/68/564914068.db2.gz KJMQQTCILHADTG-BRADTZPFSA-N 0 0 380.238 3.102 50 30 GGEARN CC1(C)Cc2c(C#N)c(N3C(=O)[C@H]4CC=C(Cl)C[C@@H]4C3=O)sc2CO1 ZINC000100906392 564914841 /nfs/dbraw/zinc/91/48/41/564914841.db2.gz MTJOQIVGYKHLFQ-QWRGUYRKSA-N 0 0 376.865 3.493 50 30 GGEARN NC(=O)C(=NOC(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000254763216 566120889 /nfs/dbraw/zinc/12/08/89/566120889.db2.gz LAHUBGHTMQOVJB-UHFFFAOYSA-N 0 0 375.793 3.103 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC ZINC000000628752 570211719 /nfs/dbraw/zinc/21/17/19/570211719.db2.gz CEGQAJJQEYUQHD-SFHVURJKSA-N 0 0 385.460 3.481 50 30 GGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1O ZINC000008391753 570220108 /nfs/dbraw/zinc/22/01/08/570220108.db2.gz NIYRCJGMJGMLQW-NSHDSACASA-N 0 0 387.490 3.413 50 30 GGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000009234413 570226318 /nfs/dbraw/zinc/22/63/18/570226318.db2.gz WQZVNFNIQRVVCK-AWEZNQCLSA-N 0 0 397.862 3.247 50 30 GGEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)c1 ZINC000000959833 570232340 /nfs/dbraw/zinc/23/23/40/570232340.db2.gz MFMPAHGXHUMGNX-OAHLLOKOSA-N 0 0 399.472 3.074 50 30 GGEARN C=CCCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1 ZINC000011820611 570234078 /nfs/dbraw/zinc/23/40/78/570234078.db2.gz FVZWHPVCCQHCMD-UHFFFAOYSA-N 0 0 393.487 3.348 50 30 GGEARN C=CCOc1ccc(-c2nonc2NC(=O)[C@H]2COc3ccccc3O2)cc1 ZINC000012408627 570236698 /nfs/dbraw/zinc/23/66/98/570236698.db2.gz DHLAURVLQIURAI-QGZVFWFLSA-N 0 0 379.372 3.080 50 30 GGEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccccc1 ZINC000012654752 570238068 /nfs/dbraw/zinc/23/80/68/570238068.db2.gz GQXKYPFCABQKDD-UHFFFAOYSA-N 0 0 385.445 3.122 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001103989 570241756 /nfs/dbraw/zinc/24/17/56/570241756.db2.gz XSJSYOCAJUGAMP-QGZVFWFLSA-N 0 0 376.368 3.336 50 30 GGEARN C=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000015986515 570249283 /nfs/dbraw/zinc/24/92/83/570249283.db2.gz NUZZMJQJQOBWSI-UHFFFAOYSA-N 0 0 395.532 3.172 50 30 GGEARN C=CCn1c(SCc2cccc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C ZINC000000796590 570250454 /nfs/dbraw/zinc/25/04/54/570250454.db2.gz KWPMYYJFQFFWGS-UHFFFAOYSA-N 0 0 392.484 3.065 50 30 GGEARN C=CCc1cccc2cc(C(=O)NCc3ccc(C(=O)OCC)o3)c(=O)oc21 ZINC000001121937 570251349 /nfs/dbraw/zinc/25/13/49/570251349.db2.gz JNPVAYMDVBTXCC-UHFFFAOYSA-N 0 0 381.384 3.221 50 30 GGEARN C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 ZINC000001152113 570251358 /nfs/dbraw/zinc/25/13/58/570251358.db2.gz XVLXQSZJVSZSSI-UHFFFAOYSA-N 0 0 381.417 3.409 50 30 GGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005271089 570252317 /nfs/dbraw/zinc/25/23/17/570252317.db2.gz KYSRLDWLRLKZNG-LGCYAQKOSA-N 0 0 392.546 3.258 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccccn1 ZINC000002397887 570254151 /nfs/dbraw/zinc/25/41/51/570254151.db2.gz PAMDSLQCFPIZOZ-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN CN1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1 ZINC000020421257 570255054 /nfs/dbraw/zinc/25/50/54/570255054.db2.gz ZZPIUIDYNOMUQX-KGMKFKQSSA-N 0 0 377.396 3.126 50 30 GGEARN N#Cc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)c1 ZINC000048988457 570256664 /nfs/dbraw/zinc/25/66/64/570256664.db2.gz PLWRFAGHXPHCEY-UHFFFAOYSA-N 0 0 393.468 3.338 50 30 GGEARN COC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@@H]2c1ccc(OC)c(O)c1 ZINC000049546021 570268961 /nfs/dbraw/zinc/26/89/61/570268961.db2.gz NWHBXDCFTRFFSN-SFHVURJKSA-N 0 0 397.431 3.042 50 30 GGEARN COc1ccc(OC)c(-c2csc(N=NC(C)c3ccc(O)cc3O)n2)c1 ZINC000043761275 570271658 /nfs/dbraw/zinc/27/16/58/570271658.db2.gz XATGDJFDTJLMQZ-SRZZPIQSSA-N 0 0 385.445 3.497 50 30 GGEARN COc1cc(NC(=N)N=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC ZINC000043761381 570271681 /nfs/dbraw/zinc/27/16/81/570271681.db2.gz QFRJJLVMPXIPMN-GZIVZEMBSA-N 0 0 386.452 3.121 50 30 GGEARN CCNC(=S)N/N=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002123635 570275347 /nfs/dbraw/zinc/27/53/47/570275347.db2.gz DQOWALTZJDCNNS-VCHYOVAHSA-N 0 0 389.393 3.113 50 30 GGEARN CCOc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@@H]2CCO)cc1 ZINC000019741216 570282854 /nfs/dbraw/zinc/28/28/54/570282854.db2.gz VYJGJXAQJPKXOZ-QHCPKHFHSA-N 0 0 378.516 3.006 50 30 GGEARN C=CCNC(=S)N1CCN(c2nc(C(C)C)c3c(c2C#N)CCCC3)CC1 ZINC000020827435 570284082 /nfs/dbraw/zinc/28/40/82/570284082.db2.gz HXHKBDQSZZLAFM-UHFFFAOYSA-N 0 0 383.565 3.138 50 30 GGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccc([N+](=O)[O-])c1 ZINC000021475686 570285439 /nfs/dbraw/zinc/28/54/39/570285439.db2.gz SWWQWPJRZSPMMQ-UHFFFAOYSA-N 0 0 398.415 3.288 50 30 GGEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccs1 ZINC000002520050 570289556 /nfs/dbraw/zinc/28/95/56/570289556.db2.gz VQZJICJIAZZYJR-CPNJWEJPSA-N 0 0 386.454 3.280 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(CC)c1C ZINC000002770136 570300349 /nfs/dbraw/zinc/30/03/49/570300349.db2.gz FJKIEWNQQRYFIB-QGZVFWFLSA-N 0 0 387.480 3.010 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002800963 570303099 /nfs/dbraw/zinc/30/30/99/570303099.db2.gz CSVPMFMRQXNUMN-LJQANCHMSA-N 0 0 381.428 3.170 50 30 GGEARN N#Cc1cccc(C(=O)N2CC[C@H](c3ccccc3Cl)S(=O)(=O)CC2)c1 ZINC000575414903 570305826 /nfs/dbraw/zinc/30/58/26/570305826.db2.gz POSQXLBKAOLPPY-GOSISDBHSA-N 0 0 388.876 3.214 50 30 GGEARN COc1cc2c(cc1OC)-c1cc(-c3cc(C#N)n(C)c3C)c(C#N)c(=N)n1CC2 ZINC000150426811 570309112 /nfs/dbraw/zinc/30/91/12/570309112.db2.gz QLFDNNPCYMXUEW-UHFFFAOYSA-N 0 0 399.454 3.265 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(O)c2)no1 ZINC000006187838 570318988 /nfs/dbraw/zinc/31/89/88/570318988.db2.gz MJDIQLOSKQECPB-GOSISDBHSA-N 0 0 376.368 3.472 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 ZINC000003094452 570327894 /nfs/dbraw/zinc/32/78/94/570327894.db2.gz UQDGMNCRJSJTLK-LJQANCHMSA-N 0 0 385.460 3.186 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(F)cccc1F ZINC000035324006 570328514 /nfs/dbraw/zinc/32/85/14/570328514.db2.gz VCRMHOGKYWSGAY-MRXNPFEDSA-N 0 0 377.387 3.455 50 30 GGEARN O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000003193235 570331996 /nfs/dbraw/zinc/33/19/96/570331996.db2.gz KIPDOPVWEFBJGV-PFVOVTSXSA-N 0 0 397.372 3.097 50 30 GGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)c1ccc(-c2ccsc2)cc1 ZINC000575611038 570335086 /nfs/dbraw/zinc/33/50/86/570335086.db2.gz TVHXISRYCARWET-LJQANCHMSA-N 0 0 391.452 3.075 50 30 GGEARN Cc1nn(CCNS(=O)(=O)c2ccc(C#N)cc2)c(C)c1-c1cccs1 ZINC000575613271 570337988 /nfs/dbraw/zinc/33/79/88/570337988.db2.gz YRMIEYPTBKDDGW-UHFFFAOYSA-N 0 0 386.502 3.079 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 ZINC000006238870 570346904 /nfs/dbraw/zinc/34/69/04/570346904.db2.gz QARRVLVCPJLIIW-IBGZPJMESA-N 0 0 397.427 3.016 50 30 biogenic GGEARN COc1ccc(/C=C2/S/C(=N/c3ccc(O)cc3)NC2=O)c(OC)c1OC ZINC000006247851 570348245 /nfs/dbraw/zinc/34/82/45/570348245.db2.gz BDUSCDSTDUDIMG-XNTDXEJSSA-N 0 0 386.429 3.310 50 30 GGEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1 ZINC000004889203 570356491 /nfs/dbraw/zinc/35/64/91/570356491.db2.gz GIJBBKJVURIRHU-HRCADAONSA-N 0 0 382.464 3.051 50 30 GGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000004092657 570357104 /nfs/dbraw/zinc/35/71/04/570357104.db2.gz RMICAPWZOKDYBH-FOIQADDNSA-N 0 0 394.471 3.020 50 30 GGEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ncc[nH]1 ZINC000012348722 570369341 /nfs/dbraw/zinc/36/93/41/570369341.db2.gz AUUKQDPTMSTKNL-MRXNPFEDSA-N 0 0 375.432 3.089 50 30 GGEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ncc[nH]1 ZINC000012348729 570369530 /nfs/dbraw/zinc/36/95/30/570369530.db2.gz AUUKQDPTMSTKNL-INIZCTEOSA-N 0 0 375.432 3.089 50 30 GGEARN N#Cc1cc(Sc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1C#N ZINC000016383112 570376424 /nfs/dbraw/zinc/37/64/24/570376424.db2.gz QQMWQGDXNNEZNM-UHFFFAOYSA-N 0 0 376.313 3.141 50 30 GGEARN COc1ccccc1OCC#CCNC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000090610409 570385675 /nfs/dbraw/zinc/38/56/75/570385675.db2.gz FMHOCDIZTYCUMO-UHFFFAOYSA-N 0 0 379.334 3.406 50 30 GGEARN O=C(COc1ccccc1F)NCC#CCOc1cccc(C(F)(F)F)c1 ZINC000090610462 570385881 /nfs/dbraw/zinc/38/58/81/570385881.db2.gz PQNANCDVFCXTIF-UHFFFAOYSA-N 0 0 381.325 3.422 50 30 GGEARN COc1ccccc1S(=O)(=O)NCC#CCOc1cccc(C(F)(F)F)c1 ZINC000090610485 570385885 /nfs/dbraw/zinc/38/58/85/570385885.db2.gz RGVSTQXMHSTTEC-UHFFFAOYSA-N 0 0 399.390 3.075 50 30 GGEARN O=C(NCC#CCOc1cccc(C(F)(F)F)c1)[C@H]1COc2ccccc2O1 ZINC000090610469 570385927 /nfs/dbraw/zinc/38/59/27/570385927.db2.gz NVGCWAKDHSQHHV-GOSISDBHSA-N 0 0 391.345 3.044 50 30 GGEARN C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1OC ZINC000002895469 570395405 /nfs/dbraw/zinc/39/54/05/570395405.db2.gz CXGCAWIEEXCOKY-GHRIWEEISA-N 0 0 382.372 3.104 50 30 GGEARN CN=C(Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000004749007 570402358 /nfs/dbraw/zinc/40/23/58/570402358.db2.gz XTRQJSGAFKLJIQ-OAHLLOKOSA-N 0 0 375.400 3.237 50 30 GGEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)cc(C)c3C#N)C2=O)cc1 ZINC000100587633 570405636 /nfs/dbraw/zinc/40/56/36/570405636.db2.gz OHRYIVLVDUOWTP-KRWDZBQOSA-N 0 0 381.457 3.393 50 30 GGEARN COC(=O)[C@@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1ccccc1 ZINC000005209656 570431403 /nfs/dbraw/zinc/43/14/03/570431403.db2.gz PBHSIXKXNKXLIX-PPAWOMOGSA-N 0 0 395.242 3.467 50 30 GGEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000242498701 570432808 /nfs/dbraw/zinc/43/28/08/570432808.db2.gz HPAKILCZTKWIFK-QFCRKXLFSA-N 0 0 388.504 3.382 50 30 biogenic GGEARN C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000035793636 570449029 /nfs/dbraw/zinc/44/90/29/570449029.db2.gz JNGVJMBLXIUVRD-SFHVURJKSA-N 0 0 389.333 3.217 50 30 investigational GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000006499143 570457223 /nfs/dbraw/zinc/45/72/23/570457223.db2.gz WFWDTJVRZWLOLA-IBGZPJMESA-N 0 0 389.386 3.394 50 30 GGEARN CCOC(=O)c1ccc(N2C=C3C(=O)c4ccccc4O[C@H]3SCC2=O)cc1 ZINC000226758989 570461419 /nfs/dbraw/zinc/46/14/19/570461419.db2.gz KPZTUTDICHWJBN-NRFANRHFSA-N 0 0 395.436 3.428 50 30 GGEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 ZINC000002386114 570479105 /nfs/dbraw/zinc/47/91/05/570479105.db2.gz JGIGZTAAWPLQIT-MRXNPFEDSA-N 0 0 382.464 3.053 50 30 GGEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002399190 570480786 /nfs/dbraw/zinc/48/07/86/570480786.db2.gz UPAZZUOHTPZBCK-DHRITJCHSA-N 0 0 399.458 3.116 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 ZINC000002800979 570489498 /nfs/dbraw/zinc/48/94/98/570489498.db2.gz JNKXCTRXXDAXMZ-IBGZPJMESA-N 0 0 385.460 3.186 50 30 GGEARN C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C ZINC000253485416 570492276 /nfs/dbraw/zinc/49/22/76/570492276.db2.gz OKURGHZJDGLSIP-NKALOTHLSA-N 0 0 386.444 3.307 50 30 biogenic GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1 ZINC000006813055 570495020 /nfs/dbraw/zinc/49/50/20/570495020.db2.gz RVSXHSFPESUDDY-LJQANCHMSA-N 0 0 381.428 3.228 50 30 GGEARN O=S1(=O)CC[C@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1 ZINC000002677929 570503348 /nfs/dbraw/zinc/50/33/48/570503348.db2.gz QRFCFSQIEGQLQH-YPKZHZFPSA-N 0 0 383.448 3.284 50 30 GGEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000005205051 570507320 /nfs/dbraw/zinc/50/73/20/570507320.db2.gz NCJMZROTOYPMFB-CMQBPOAVSA-N 0 0 394.562 3.458 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 ZINC000005205890 570507694 /nfs/dbraw/zinc/50/76/94/570507694.db2.gz CHXDJKBOMLWTBC-LHSJRXKWSA-N 0 0 388.427 3.408 50 30 GGEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 ZINC000005205898 570507707 /nfs/dbraw/zinc/50/77/07/570507707.db2.gz CHXDJKBOMLWTBC-SZNDQCEHSA-N 0 0 388.427 3.408 50 30 GGEARN CC(=O)/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S1 ZINC000009111394 570550002 /nfs/dbraw/zinc/55/00/02/570550002.db2.gz UUWKHRONTNSFDH-SXGWCWSVSA-N 0 0 384.417 3.109 50 30 GGEARN CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCOCC1 ZINC000009483275 570559077 /nfs/dbraw/zinc/55/90/77/570559077.db2.gz SLRDLNYTTSQVFI-SFHVURJKSA-N 0 0 397.519 3.199 50 30 GGEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)cc1O ZINC000005323212 570559120 /nfs/dbraw/zinc/55/91/20/570559120.db2.gz QTDRNANYOMRBSR-BTYIYWSLSA-N 0 0 388.427 3.408 50 30 GGEARN N#Cc1cnc2ccc(Cl)cc2c1NC[C@]1(N2CCOCC2)CCSC1 ZINC000301384422 570602836 /nfs/dbraw/zinc/60/28/36/570602836.db2.gz WHXXITHKJMMNRK-LJQANCHMSA-N 0 0 388.924 3.380 50 30 GGEARN N#Cc1ccc(OCc2cccc(C(=O)N3NC=C[C@]3(O)C(F)(F)F)c2)cc1 ZINC000006828801 570627186 /nfs/dbraw/zinc/62/71/86/570627186.db2.gz RICNOGVUDKCODK-SFHVURJKSA-N 0 0 389.333 3.220 50 30 GGEARN N#Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CCCC2 ZINC000036383286 570652044 /nfs/dbraw/zinc/65/20/44/570652044.db2.gz XCARZPMLAYLBEP-UHFFFAOYSA-N 0 0 380.517 3.259 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000850218 570662695 /nfs/dbraw/zinc/66/26/95/570662695.db2.gz IVISDYDMLJIUML-HNNXBMFYSA-N 0 0 386.404 3.085 50 30 GGEARN CCCNC(=O)c1ccc2c(c1)nc(SCC#N)n(Cc1ccccc1)c2=O ZINC000012415091 570669484 /nfs/dbraw/zinc/66/94/84/570669484.db2.gz UYQLKURYCFUMJP-UHFFFAOYSA-N 0 0 392.484 3.200 50 30 GGEARN COc1ccc(N2CSc3nc(-c4ccc(F)cc4)c(C#N)c(=O)n3C2)cc1 ZINC000013724176 570671652 /nfs/dbraw/zinc/67/16/52/570671652.db2.gz NJPHUBUOVFMUTA-UHFFFAOYSA-N 0 0 394.431 3.457 50 30 GGEARN C=CCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N ZINC000012421214 570672336 /nfs/dbraw/zinc/67/23/36/570672336.db2.gz HYISMOZWHCDRHK-UHFFFAOYSA-N 0 0 386.477 3.376 50 30 GGEARN N#Cc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(Cl)cc4)nn32)cc1 ZINC000169781158 570692111 /nfs/dbraw/zinc/69/21/11/570692111.db2.gz LCTRULUOXKITDM-UHFFFAOYSA-N 0 0 388.818 3.246 50 30 GGEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000005799858 570693090 /nfs/dbraw/zinc/69/30/90/570693090.db2.gz FEQWVPRQZDROBB-WOOAAIBNSA-N 0 0 382.435 3.199 50 30 GGEARN COc1ccc(CN2C(=O)CS/C2=N\N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000012650804 570695039 /nfs/dbraw/zinc/69/50/39/570695039.db2.gz ILZCXRICCIXVAZ-ANYDIMBLSA-N 0 0 384.417 3.069 50 30 GGEARN COc1ccc([C@H]2C(C(=O)Cc3ccc(Cl)cc3)C(C)=Nc3nnnn32)cc1 ZINC000072332438 570705352 /nfs/dbraw/zinc/70/53/52/570705352.db2.gz VRYHXNDPJGOCRW-IBGZPJMESA-N 0 0 395.850 3.436 50 30 GGEARN N#Cc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(-c3cccs3)s2)cc1 ZINC000585147850 570711738 /nfs/dbraw/zinc/71/17/38/570711738.db2.gz CHYLAXYRJGPIKO-AWEZNQCLSA-N 0 0 390.511 3.360 50 30 GGEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccc(C(=O)c2ccsc2)s1 ZINC000206681082 570717979 /nfs/dbraw/zinc/71/79/79/570717979.db2.gz VOZVYXZLDYTXQU-UHFFFAOYSA-N 0 0 395.465 3.167 50 30 GGEARN C=CCNS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc21 ZINC000002911824 570721880 /nfs/dbraw/zinc/72/18/80/570721880.db2.gz VPYCFVLHASGUIH-UHFFFAOYSA-N 0 0 392.436 3.105 50 30 GGEARN COc1cc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)ccc1O ZINC000012843910 570723886 /nfs/dbraw/zinc/72/38/86/570723886.db2.gz MVOGYRSTYSNPPO-UWSDUSPXSA-N 0 0 389.864 3.218 50 30 GGEARN C=CCn1c(S[C@H](CC)C(=O)Nc2nnc(C)s2)nnc1-c1ccco1 ZINC000004736180 570729600 /nfs/dbraw/zinc/72/96/00/570729600.db2.gz SYOXXQUQZTZIHN-GFCCVEGCSA-N 0 0 390.494 3.393 50 30 GGEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)N1C(=O)c2ccccc2C1=O ZINC000000947413 570731563 /nfs/dbraw/zinc/73/15/63/570731563.db2.gz HKMPRWLFHPGLCQ-VXGBXAGGSA-N 0 0 393.468 3.368 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1 ZINC000012970152 570732439 /nfs/dbraw/zinc/73/24/39/570732439.db2.gz FLSQZYADKITIPV-IBGZPJMESA-N 0 0 396.443 3.013 50 30 GGEARN O=C1/C(=C/c2ccc(Cl)nc2)S/C(=N\n2cnnc2)N1c1ccccc1 ZINC000012960275 570732622 /nfs/dbraw/zinc/73/26/22/570732622.db2.gz DQMMYIXZHQTDTH-FFFRNBSJSA-N 0 0 382.836 3.267 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1 ZINC000012970149 570732682 /nfs/dbraw/zinc/73/26/82/570732682.db2.gz RXDGUPBFKSDJPP-IBGZPJMESA-N 0 0 396.443 3.013 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C=O)[C@@H]3CC[C@]12C ZINC000254821482 570736573 /nfs/dbraw/zinc/73/65/73/570736573.db2.gz QFLMESOQPFFEMD-GRWJBRFTSA-N 0 0 386.488 3.446 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013161738 570749471 /nfs/dbraw/zinc/74/94/71/570749471.db2.gz YVBSJJMPXCJKEJ-GOSISDBHSA-N 0 0 396.399 3.128 50 30 GGEARN CCOc1cc(C#N)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000001076169 570750243 /nfs/dbraw/zinc/75/02/43/570750243.db2.gz DOHORYBMQZCZQX-UHFFFAOYSA-N 0 0 385.376 3.281 50 30 GGEARN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cc(C)ccc3OC)c2C)C1=O ZINC000001106945 570753602 /nfs/dbraw/zinc/75/36/02/570753602.db2.gz HHFLOSAQDOAIHB-GZTJUZNOSA-N 0 0 380.444 3.371 50 30 GGEARN C/C(=N/OCc1nc2c3c(C)c(C)n(CCCO)c3ncn2n1)c1ccccc1 ZINC000013623762 570763326 /nfs/dbraw/zinc/76/33/26/570763326.db2.gz SETPNLWHWKPCIF-MYYYXRDXSA-N 0 0 392.463 3.019 50 30 GGEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccnc1 ZINC000008471288 570769049 /nfs/dbraw/zinc/76/90/49/570769049.db2.gz XOCWSSOGZVGCGP-UHFFFAOYSA-N 0 0 377.473 3.208 50 30 GGEARN COc1ccc2nc(/C=C3\C(=O)c4ccccc4S(=O)(=O)N3C)ccc2c1 ZINC000013691391 570775855 /nfs/dbraw/zinc/77/58/55/570775855.db2.gz NXOZHAXWNNNQRM-LDADJPATSA-N 0 0 380.425 3.101 50 30 GGEARN C=C(C)C(=O)Nc1cccnc1Oc1ccc(N2CCN(C(C)=O)CC2)cc1 ZINC000072405563 570776666 /nfs/dbraw/zinc/77/66/66/570776666.db2.gz ABCHLVGSOVRRJL-UHFFFAOYSA-N 0 0 380.448 3.057 50 30 GGEARN CCCCc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000100937078 570781507 /nfs/dbraw/zinc/78/15/07/570781507.db2.gz AEAODYJICOXTLQ-ZNWLFMFGSA-N 0 0 394.562 3.287 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C ZINC000257345161 570784976 /nfs/dbraw/zinc/78/49/76/570784976.db2.gz WKQCPUMQBMFPLC-LLZVHFHVSA-N 0 0 388.504 3.238 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C ZINC000257345163 570785135 /nfs/dbraw/zinc/78/51/35/570785135.db2.gz WKQCPUMQBMFPLC-XCMMUJMZSA-N 0 0 388.504 3.238 50 30 GGEARN CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]21C ZINC000257355277 570785484 /nfs/dbraw/zinc/78/54/84/570785484.db2.gz AAPZMQVULRVUEU-AZVXODKBSA-N 0 0 398.499 3.324 50 30 GGEARN COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257357229 570785898 /nfs/dbraw/zinc/78/58/98/570785898.db2.gz MUEWDRZQJYONPW-LIZVXYJHSA-N 0 0 390.520 3.293 50 30 GGEARN Cc1ccc(C)c(S(=O)(=O)/N=C(\c2ccc(Cl)cc2)N2CCOCC2)c1 ZINC000018061178 570798153 /nfs/dbraw/zinc/79/81/53/570798153.db2.gz RAZIDNDXDCUIII-XUTLUUPISA-N 0 0 392.908 3.425 50 30 GGEARN N#Cc1c(NC(=O)COC(=O)c2ccc(C#N)cc2F)sc2c1CCCC2 ZINC000015009360 570805698 /nfs/dbraw/zinc/80/56/98/570805698.db2.gz MEZJYISQPZRKKA-UHFFFAOYSA-N 0 0 383.404 3.305 50 30 GGEARN COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000013940015 570807059 /nfs/dbraw/zinc/80/70/59/570807059.db2.gz VLNBKLMTNXYXHS-SRZZPIQSSA-N 0 0 393.896 3.282 50 30 GGEARN Nc1nc2n(n1)[C@H](c1cccc(F)c1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200620 570808876 /nfs/dbraw/zinc/80/88/76/570808876.db2.gz YHBZDJJXOOEOFL-PIGZYNQJSA-N 0 0 381.436 3.477 50 30 GGEARN Nc1nc2n(n1)[C@@H](c1cccc(F)c1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200621 570809005 /nfs/dbraw/zinc/80/90/05/570809005.db2.gz YHBZDJJXOOEOFL-DIFFPNOSSA-N 0 0 381.436 3.477 50 30 GGEARN Nc1nc2n(n1)[C@H](c1ccnc3ccccc31)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200642 570809033 /nfs/dbraw/zinc/80/90/33/570809033.db2.gz RZLKXUXEVZIJJP-FKIZINRSSA-N 0 0 398.426 3.417 50 30 GGEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000018199477 570809360 /nfs/dbraw/zinc/80/93/60/570809360.db2.gz HRAKGWDZMZNVDO-SFHVURJKSA-N 0 0 385.423 3.295 50 30 GGEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000101231755 570817077 /nfs/dbraw/zinc/81/70/77/570817077.db2.gz CXJFYUOWGJDXTM-LFVOPCPISA-N 0 0 379.412 3.312 50 30 GGEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cccc(C)c2)c2ccccc21 ZINC000001889183 570822270 /nfs/dbraw/zinc/82/22/70/570822270.db2.gz FKDYJZJLZLEJBO-HNENSFHCSA-N 0 0 376.412 3.048 50 30 GGEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)n2ncc(C#N)c2N1 ZINC000101486299 570824542 /nfs/dbraw/zinc/82/45/42/570824542.db2.gz HYCQWYDRJIJOPL-HXUWFJFHSA-N 0 0 399.410 3.411 50 30 GGEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)C1CCCCC1 ZINC000102061442 570841059 /nfs/dbraw/zinc/84/10/59/570841059.db2.gz ROYVTCJARCSFKX-FTFAEBDGSA-N 0 0 396.509 3.007 50 30 GGEARN N#Cc1c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc2c1CCCC2 ZINC000102440330 570849207 /nfs/dbraw/zinc/84/92/07/570849207.db2.gz JLUAVKKEKXEQKB-KBPBESRZSA-N 0 0 385.489 3.002 50 30 GGEARN N#Cc1c(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)sc2c1CCCC2 ZINC000102440327 570849287 /nfs/dbraw/zinc/84/92/87/570849287.db2.gz JLUAVKKEKXEQKB-OKILXGFUSA-N 0 0 385.489 3.002 50 30 GGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(O)cc2)cc1 ZINC000019138162 570852361 /nfs/dbraw/zinc/85/23/61/570852361.db2.gz VVCQSEUUWSLXTE-QUCCMNQESA-N 0 0 393.439 3.458 50 30 GGEARN CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)c1 ZINC000004541124 570853074 /nfs/dbraw/zinc/85/30/74/570853074.db2.gz NXULSDPGKSCOEJ-SFHVURJKSA-N 0 0 385.416 3.293 50 30 GGEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3cccnc3)c2c1 ZINC000007504477 570860268 /nfs/dbraw/zinc/86/02/68/570860268.db2.gz ACVXZMLWKQTZED-HXUWFJFHSA-N 0 0 391.427 3.099 50 30 GGEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3c(C#N)cnn32)cc(OC)c1OC ZINC000102836053 570866859 /nfs/dbraw/zinc/86/68/59/570866859.db2.gz QWDAWPDPZMZBCW-GOSISDBHSA-N 0 0 380.404 3.452 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000019153187 570880069 /nfs/dbraw/zinc/88/00/69/570880069.db2.gz ZRWJLIGGEFZZOE-SJLPKXTDSA-N 0 0 398.846 3.492 50 30 GGEARN Cc1nnc(CCNC(=O)c2ccc(-c3nc(C)c(C)cc3C#N)cc2)s1 ZINC000584886989 570887191 /nfs/dbraw/zinc/88/71/91/570887191.db2.gz RWOSWQKDRQQBRU-UHFFFAOYSA-N 0 0 377.473 3.370 50 30 GGEARN CC[C@H](c1cccnc1)N(C)C(=O)NC1CCN(c2ncccc2C#N)CC1 ZINC000584901487 570892706 /nfs/dbraw/zinc/89/27/06/570892706.db2.gz ZWXAVUGNEDKKKV-LJQANCHMSA-N 0 0 378.480 3.110 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc(F)cc1 ZINC000104190488 570897586 /nfs/dbraw/zinc/89/75/86/570897586.db2.gz PWSGXGWDCFBMEB-SELCWUDQSA-N 0 0 395.390 3.127 50 30 GGEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1 ZINC000015919952 570908347 /nfs/dbraw/zinc/90/83/47/570908347.db2.gz KAJHJDPCGBHYNO-MRXNPFEDSA-N 0 0 375.783 3.050 50 30 GGEARN Cc1ccc(S(=O)(=O)c2nc(C=NNc3ccccc3)oc2N(C)C)cc1 ZINC000004539711 570913297 /nfs/dbraw/zinc/91/32/97/570913297.db2.gz ZBTWVZPHYYDBSS-DEDYPNTBSA-N 0 0 384.461 3.328 50 30 GGEARN CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCN(C(=O)c4ccco4)CC3)c2CO1 ZINC000017123037 570927982 /nfs/dbraw/zinc/92/79/82/570927982.db2.gz WMQDZXISECFVDJ-UHFFFAOYSA-N 0 0 398.488 3.023 50 30 GGEARN COc1cc(C=NN2C(=S)N=NC2c2ccccc2Cl)cc(OC)c1O ZINC000001478775 570947227 /nfs/dbraw/zinc/94/72/27/570947227.db2.gz YVCQTJGIGDSAPX-DJKKODMXSA-N 0 0 390.852 3.492 50 30 GGEARN C[C@@H]1CN(/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)C[C@@H](C)O1 ZINC000017820995 570949248 /nfs/dbraw/zinc/94/92/48/570949248.db2.gz GOFXOKCISOJMAB-HXWGJGGSSA-N 0 0 376.453 3.070 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cccc(F)c1 ZINC000004736319 570950610 /nfs/dbraw/zinc/95/06/10/570950610.db2.gz OAWKGNKZQYXDSX-UHFFFAOYSA-N 0 0 390.469 3.161 50 30 GGEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000001261098 570951368 /nfs/dbraw/zinc/95/13/68/570951368.db2.gz QDVGNCUXPXBBQD-LJQANCHMSA-N 0 0 380.400 3.143 50 30 GGEARN O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccc(Cl)cc1 ZINC000018208980 570951455 /nfs/dbraw/zinc/95/14/55/570951455.db2.gz SCHMDDMFGJSXSS-GDXCHIGESA-N 0 0 388.836 3.412 50 30 GGEARN CC(C)S(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000012070140 570957661 /nfs/dbraw/zinc/95/76/61/570957661.db2.gz URSAPXWTVALPIQ-UHFFFAOYSA-N 0 0 388.514 3.472 50 30 GGEARN N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(Cl)ccc32)CC1 ZINC000032104403 570960712 /nfs/dbraw/zinc/96/07/12/570960712.db2.gz QEGVHNMANGSXTA-GOSISDBHSA-N 0 0 395.850 3.036 50 30 GGEARN CCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002522029 570965669 /nfs/dbraw/zinc/96/56/69/570965669.db2.gz QSRBQCYAGIPLEN-UHFFFAOYSA-N 0 0 383.496 3.030 50 30 GGEARN COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(N)=S)cc1 ZINC000002543328 570965718 /nfs/dbraw/zinc/96/57/18/570965718.db2.gz VARAIMDQPBKJPR-WSDLNYQXSA-N 0 0 379.441 3.235 50 30 GGEARN CN1CCN(c2nc(-c3ccncc3)nc(-c3ccc(Cl)cc3)c2C#N)CC1 ZINC000001393448 570977673 /nfs/dbraw/zinc/97/76/73/570977673.db2.gz QDCGIOFNZUKMSD-UHFFFAOYSA-N 0 0 390.878 3.482 50 30 GGEARN COC(=O)c1ccc2[nH]c(=NC=C3C(=O)Oc4ccccc4C3=O)sc2c1 ZINC000044827557 570978259 /nfs/dbraw/zinc/97/82/59/570978259.db2.gz IROLRPGRQBDKDX-XFXZXTDPSA-N 0 0 380.381 3.181 50 30 GGEARN CCOC(=O)Cc1ccc(/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000004181808 570983118 /nfs/dbraw/zinc/98/31/18/570983118.db2.gz XTZUVLOCADHWFS-PXLXIMEGSA-N 0 0 397.431 3.288 50 30 GGEARN N#Cc1ccc(CN2CCN([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000023247719 570992578 /nfs/dbraw/zinc/99/25/78/570992578.db2.gz CCLPYVDVEVSSEY-QHCPKHFHSA-N 0 0 388.515 3.040 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N2 ZINC000100951128 571041837 /nfs/dbraw/zinc/04/18/37/571041837.db2.gz RELRXULTOKMTNR-OAHLLOKOSA-N 0 0 399.472 3.061 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000004292307 571041923 /nfs/dbraw/zinc/04/19/23/571041923.db2.gz JSSYIRAHCHOTMR-HNNXBMFYSA-N 0 0 398.488 3.226 50 30 GGEARN C=CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000004560446 571042213 /nfs/dbraw/zinc/04/22/13/571042213.db2.gz KHXKPWJXESFVBE-HNNXBMFYSA-N 0 0 380.828 3.104 50 30 GGEARN C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O ZINC000004690456 571042232 /nfs/dbraw/zinc/04/22/32/571042232.db2.gz HZXMWEUDSPGQMQ-GZTJUZNOSA-N 0 0 382.391 3.492 50 30 GGEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000004520183 571042317 /nfs/dbraw/zinc/04/23/17/571042317.db2.gz GNGYLBBPGJIKDO-SFHVURJKSA-N 0 0 379.416 3.047 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccccc1C ZINC000004519850 571042402 /nfs/dbraw/zinc/04/24/02/571042402.db2.gz MEVRFKJZWBWNQS-UHFFFAOYSA-N 0 0 386.506 3.330 50 30 GGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000004738716 571042510 /nfs/dbraw/zinc/04/25/10/571042510.db2.gz ISJOXDQJLLTIPP-LJQANCHMSA-N 0 0 393.443 3.356 50 30 GGEARN C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1 ZINC000004840316 571042680 /nfs/dbraw/zinc/04/26/80/571042680.db2.gz IULKNPHZLMRDFU-UHFFFAOYSA-N 0 0 394.880 3.130 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccncc1 ZINC000004906213 571042827 /nfs/dbraw/zinc/04/28/27/571042827.db2.gz RMNIBWFHQVPMQO-UHFFFAOYSA-N 0 0 396.432 3.165 50 30 GGEARN C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000005014203 571043106 /nfs/dbraw/zinc/04/31/06/571043106.db2.gz TVCYLBHPUMKYMA-RBSFLKMASA-N 0 0 379.526 3.108 50 30 GGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000005274792 571043458 /nfs/dbraw/zinc/04/34/58/571043458.db2.gz VGWFNPAXQQIJSL-QGZVFWFLSA-N 0 0 385.370 3.317 50 30 GGEARN C#CCOc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC ZINC000005646252 571043645 /nfs/dbraw/zinc/04/36/45/571043645.db2.gz KYUJPGWGIDFCMY-BOPFTXTBSA-N 0 0 396.855 3.131 50 30 GGEARN C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC2CCCCC2)n1CCOC ZINC000055255747 1406914841 /nfs/dbraw/zinc/91/48/41/1406914841.db2.gz KMRNYUQPXJIFED-UHFFFAOYSA-N 0 0 397.585 3.282 50 30 GGEARN COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000002302975 1398307331 /nfs/dbraw/zinc/30/73/31/1398307331.db2.gz GPCJNAYIVIATDV-QGZVFWFLSA-N 0 0 397.523 3.118 50 30 GGEARN N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCN(c2ccccc2)CC1 ZINC000002365727 1398309135 /nfs/dbraw/zinc/30/91/35/1398309135.db2.gz GSRLFAATJNOOGF-UHFFFAOYSA-N 0 0 375.388 3.448 50 30 GGEARN CC(=O)c1ccc(N2C(=O)[C@@](O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002389769 1398309417 /nfs/dbraw/zinc/30/94/17/1398309417.db2.gz IZFRHVGXLVTGBH-GOSISDBHSA-N 0 0 381.350 3.172 50 30 GGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OCC)cc1 ZINC000002463690 1398311688 /nfs/dbraw/zinc/31/16/88/1398311688.db2.gz PJWPVWFOADABES-SUMWQHHRSA-N 0 0 386.473 3.463 50 30 GGEARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002742748 1398318294 /nfs/dbraw/zinc/31/82/94/1398318294.db2.gz XPSZFJAUFZUCCG-QMMMGPOBSA-N 0 0 393.856 3.450 50 30 GGEARN CCOC(=O)CSc1nc2ccccc2c(=O)n1/N=C/c1ccc(C)cc1 ZINC000002802767 1398319694 /nfs/dbraw/zinc/31/96/94/1398319694.db2.gz FQEROWHNEIDQBK-CIAFOILYSA-N 0 0 381.457 3.242 50 30 GGEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cccc(Cl)c2)c2ccccc21 ZINC000002888407 1398320901 /nfs/dbraw/zinc/32/09/01/1398320901.db2.gz RKEWIHIGYIGOAP-ZCXUNETKSA-N 0 0 396.830 3.393 50 30 GGEARN O=C1c2cccc3cccc(c32)C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000002953923 1398322676 /nfs/dbraw/zinc/32/26/76/1398322676.db2.gz KPAPATKFRWZKDF-UHFFFAOYSA-N 0 0 387.800 3.410 50 30 GGEARN COc1ccccc1-c1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C#N ZINC000003104905 1398326991 /nfs/dbraw/zinc/32/69/91/1398326991.db2.gz JAICCECXMYCENQ-UHFFFAOYSA-N 0 0 385.471 3.443 50 30 GGEARN C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl ZINC000004150988 1398381346 /nfs/dbraw/zinc/38/13/46/1398381346.db2.gz SMIWRILWBDJESB-NTEUORMPSA-N 0 0 388.832 3.288 50 30 GGEARN C=CCOc1ccc(C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004183471 1398382535 /nfs/dbraw/zinc/38/25/35/1398382535.db2.gz YJCMAVAYDZUHAO-INIZCTEOSA-N 0 0 391.514 3.142 50 30 GGEARN COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C#N)n1C ZINC000006147666 1398535297 /nfs/dbraw/zinc/53/52/97/1398535297.db2.gz XTNLSWHHIRZMOC-UHFFFAOYSA-N 0 0 379.445 3.093 50 30 GGEARN C/C(=N/N=C1/NC(=O)C(Cc2ccccc2[N+](=O)[O-])S1)c1ccc(F)cc1 ZINC000008656316 1398843015 /nfs/dbraw/zinc/84/30/15/1398843015.db2.gz LNKAFQIZKGNOJN-NBZOHKLQSA-N 0 0 386.408 3.288 50 30 GGEARN Nc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O ZINC000008767137 1398846154 /nfs/dbraw/zinc/84/61/54/1398846154.db2.gz JATWJDVZDIBCQO-CYBMUJFWSA-N 0 0 376.803 3.171 50 30 GGEARN COC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)cc1 ZINC000012858949 1399062718 /nfs/dbraw/zinc/06/27/18/1399062718.db2.gz HTKHNJJXUZGPGC-GRSHGNNSSA-N 0 0 396.395 3.420 50 30 biogenic GGEARN COc1ccc(/C=C2\Oc3cc(OCC(C)=O)ccc3C2=O)c(OC)c1OC ZINC000012878712 1399063699 /nfs/dbraw/zinc/06/36/99/1399063699.db2.gz BCVZINPEOADOIO-NVMNQCDNSA-N 0 0 384.384 3.296 50 30 biogenic GGEARN CCOC(=O)N1CCN(c2nc(SC)nc(-c3ccccc3)c2C#N)CC1 ZINC000019820788 1399338620 /nfs/dbraw/zinc/33/86/20/1399338620.db2.gz XKMHBLSGAWULKB-UHFFFAOYSA-N 0 0 383.477 3.016 50 30 GGEARN N#Cc1cc(C#N)c(SCC(=O)Nc2ccccc2C(F)(F)F)nc1N ZINC000019810045 1399338899 /nfs/dbraw/zinc/33/88/99/1399338899.db2.gz YSENXGDQCWIMCA-UHFFFAOYSA-N 0 0 377.351 3.157 50 30 GGEARN N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCCN1CCOCC1 ZINC000020000694 1399340208 /nfs/dbraw/zinc/34/02/08/1399340208.db2.gz IOKGKTUPOIXAME-UHFFFAOYSA-N 0 0 394.422 3.458 50 30 GGEARN Cc1ccc2c(c1)N(CC(=O)Nc1sc3c(c1C#N)CCCC3)C(=O)CO2 ZINC000019989309 1399340228 /nfs/dbraw/zinc/34/02/28/1399340228.db2.gz VWMRRZLJOQRANJ-UHFFFAOYSA-N 0 0 381.457 3.171 50 30 GGEARN COc1ccccc1/C(C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C)=N\[O-] ZINC000020111899 1399343181 /nfs/dbraw/zinc/34/31/81/1399343181.db2.gz VOGKNSFTQMDYRZ-AABCQZNVSA-N 0 0 384.432 3.230 50 30 biogenic GGEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310667 1399344946 /nfs/dbraw/zinc/34/49/46/1399344946.db2.gz VDTPOZYOAIORSZ-HXUWFJFHSA-N 0 0 394.471 3.231 50 30 GGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@H]1c1ccccc1 ZINC000020310647 1399345113 /nfs/dbraw/zinc/34/51/13/1399345113.db2.gz PTBSJPVUSCQWSK-HXUWFJFHSA-N 0 0 394.471 3.312 50 30 GGEARN Cc1nn(-c2ccc(F)cc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12 ZINC000020356428 1399345351 /nfs/dbraw/zinc/34/53/51/1399345351.db2.gz JQFCZTCGYTUPMF-UHFFFAOYSA-N 0 0 375.363 3.400 50 30 GGEARN CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN1CCOCC1 ZINC000020477392 1399347182 /nfs/dbraw/zinc/34/71/82/1399347182.db2.gz MKEOZYFNQWITDB-UHFFFAOYSA-N 0 0 377.492 3.364 50 30 GGEARN CCOc1ccc(/C=C/c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1 ZINC000020512961 1399348072 /nfs/dbraw/zinc/34/80/72/1399348072.db2.gz BKZACJLEHARLGH-RMKNXTFCSA-N 0 0 382.464 3.250 50 30 GGEARN CC(C)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1 ZINC000020573442 1399349454 /nfs/dbraw/zinc/34/94/54/1399349454.db2.gz WVZIVEAZBVSKKM-UHFFFAOYSA-N 0 0 378.476 3.397 50 30 GGEARN CCN(CC)C(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n(C)n1 ZINC000020606061 1399350166 /nfs/dbraw/zinc/35/01/66/1399350166.db2.gz YNUOPWHCOSLQRV-LBPRGKRZSA-N 0 0 399.520 3.212 50 30 GGEARN COc1cc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1OC ZINC000022170656 1399441800 /nfs/dbraw/zinc/44/18/00/1399441800.db2.gz PUDNGGXUGFLNLA-UHFFFAOYSA-N 0 0 397.519 3.481 50 30 GGEARN COc1ccc2cc(/C=N/C3C4(C)CN5CN(C4)CC3(C)C5)c(Cl)nc2c1 ZINC000079483970 1409976387 /nfs/dbraw/zinc/97/63/87/1409976387.db2.gz TZCXQHAHYASFRZ-LIMNOBDPSA-N 0 0 384.911 3.299 50 30 GGEARN C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(COC)cc(=O)c2O)cc1 ZINC000096113848 1410323483 /nfs/dbraw/zinc/32/34/83/1410323483.db2.gz RDJIJMHRFSGEEF-KRWDZBQOSA-N 0 0 388.416 3.142 50 30 biogenic GGEARN CC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@H]3c2ccc(C#N)cc2)CCO1 ZINC000096116726 1410323873 /nfs/dbraw/zinc/32/38/73/1410323873.db2.gz FCBXJOKJNXLPGA-PBHICJAKSA-N 0 0 398.488 3.365 50 30 GGEARN COC(=O)C[C@H](c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O)c1ccc(C#N)cc1 ZINC000096117889 1410324095 /nfs/dbraw/zinc/32/40/95/1410324095.db2.gz SISLZOVRNGBRNC-SFHVURJKSA-N 0 0 391.427 3.281 50 30 GGEARN CCOc1ccc(NC(=O)N2CCCN(Cc3ccncc3)CC2)cc1C#N ZINC000096142303 1410324921 /nfs/dbraw/zinc/32/49/21/1410324921.db2.gz PNOMESAIGSTXIB-UHFFFAOYSA-N 0 0 379.464 3.092 50 30 GGEARN CCOc1ccc(NC(=O)N2CCCC[C@H]2CCN2CCOCC2)cc1C#N ZINC000096150347 1410325062 /nfs/dbraw/zinc/32/50/62/1410325062.db2.gz BMIFFGBAIQEERC-IBGZPJMESA-N 0 0 386.496 3.066 50 30 GGEARN CCOC(=O)C(=CNc1cc(C(C)(C)C)sc1C(N)=O)C(=O)C(F)(F)F ZINC000100302403 1410437672 /nfs/dbraw/zinc/43/76/72/1410437672.db2.gz SJXBHQHKDJTWRN-BQYQJAHWSA-N 0 0 392.399 3.135 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)c(OC)c1 ZINC000102802203 1410768056 /nfs/dbraw/zinc/76/80/56/1410768056.db2.gz IJHHDAHYUDWAKV-HVESIFNPSA-N 0 0 387.819 3.409 50 30 GGEARN Cc1cccc(C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1 ZINC000114799654 1412528238 /nfs/dbraw/zinc/52/82/38/1412528238.db2.gz ZPAILHBULGHUTC-UHFFFAOYSA-N 0 0 399.495 3.365 50 30 GGEARN OC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000144794862 1417672448 /nfs/dbraw/zinc/67/24/48/1417672448.db2.gz KHOFTXLGECPPRY-UHFFFAOYSA-N 0 0 380.100 3.426 50 30 GGEARN N#Cc1cnn(-c2nc(NC3CCCCC3)nc(NC3CCCCC3)n2)c1N ZINC000214081575 1433360780 /nfs/dbraw/zinc/36/07/80/1433360780.db2.gz VDVLPERVPJISCX-UHFFFAOYSA-N 0 0 381.488 3.000 50 30 GGEARN COc1ccc(/C=C2/SC(=Nn3cnnc3)N(c3ccccc3)C2=O)cc1 ZINC000252428217 1433863067 /nfs/dbraw/zinc/86/30/67/1433863067.db2.gz UUESAUCHRVNZLY-CDLNYGKDSA-N 0 0 377.429 3.227 50 30 GGEARN CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253530555 1433868312 /nfs/dbraw/zinc/86/83/12/1433868312.db2.gz MNQKQGFLLDOCEI-KBTQTJJQSA-N 0 0 388.504 3.382 50 30 biogenic GGEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1cccc(F)c1 ZINC000005409188 230841430 /nfs/dbraw/zinc/84/14/30/230841430.db2.gz RNYUVEARJVNZGM-MRXNPFEDSA-N 0 0 375.783 3.050 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)cc1 ZINC000008996238 230869657 /nfs/dbraw/zinc/86/96/57/230869657.db2.gz MDCXLTQNSNBQQH-GOSISDBHSA-N 0 0 385.416 3.211 50 30 GGEARN COc1ccc(-c2nn3c(SCC#N)nc4cc(F)ccc4c3nc2=O)cc1 ZINC000095946441 230998619 /nfs/dbraw/zinc/99/86/19/230998619.db2.gz PYDQRITTZRPIQD-UHFFFAOYSA-N 0 0 393.403 3.068 50 30 GGEARN CN(C)c1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)cc1 ZINC000009483814 529785523 /nfs/dbraw/zinc/78/55/23/529785523.db2.gz CNKJRDKGPQLBLN-VLIAUNLRSA-N 0 0 375.432 3.353 50 30 GGEARN CN1CCN(C(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)C[C@H]1CCO ZINC000426578743 530069716 /nfs/dbraw/zinc/06/97/16/530069716.db2.gz OSCIUUZLQLQXEJ-LJQANCHMSA-N 0 0 383.879 3.017 50 30 GGEARN COc1cccc(N2CCN(c3nn(-c4ccc(Cl)cc4)nc3C#N)CC2)c1 ZINC000008694304 209134524 /nfs/dbraw/zinc/13/45/24/209134524.db2.gz FXOJOVALXGUIHR-UHFFFAOYSA-N 0 0 394.866 3.128 50 30 GGEARN C=C(C)CN1CCN(C(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1 ZINC000055558799 209113425 /nfs/dbraw/zinc/11/34/25/209113425.db2.gz FQZBQRINMQVRFA-UHFFFAOYSA-N 0 0 381.259 3.434 50 30 GGEARN C=CCCNC(=S)NC(=O)c1cc(I)ccc1Cl ZINC000003765140 206225292 /nfs/dbraw/zinc/22/52/92/206225292.db2.gz NBDSWWWYXLNVMJ-UHFFFAOYSA-N 0 0 394.665 3.125 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccs1 ZINC000004577793 206227155 /nfs/dbraw/zinc/22/71/55/206227155.db2.gz MNVNWKHICQKSCI-UHFFFAOYSA-N 0 0 392.535 3.337 50 30 GGEARN C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)OCC)C1=O ZINC000004472090 206227427 /nfs/dbraw/zinc/22/74/27/206227427.db2.gz LMMPYZRUEPVQIL-LDADJPATSA-N 0 0 395.436 3.451 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccnc1 ZINC000004716011 206227459 /nfs/dbraw/zinc/22/74/59/206227459.db2.gz OQUVDOSZNKUQCX-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccc1 ZINC000004814696 206227525 /nfs/dbraw/zinc/22/75/25/206227525.db2.gz FCRAOQWXUUXPAH-UHFFFAOYSA-N 0 0 386.506 3.276 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc(C)cc1 ZINC000004519839 206227736 /nfs/dbraw/zinc/22/77/36/206227736.db2.gz GIQKJMIXZGTSIB-UHFFFAOYSA-N 0 0 386.506 3.330 50 30 GGEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2C)CC(C)(C)OC3 ZINC000004825680 206227807 /nfs/dbraw/zinc/22/78/07/206227807.db2.gz FFEVAILLTCGMOY-UHFFFAOYSA-N 0 0 376.507 3.162 50 30 GGEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000004687729 206227819 /nfs/dbraw/zinc/22/78/19/206227819.db2.gz RNYMPMCFGRSUQR-GIJQJNRQSA-N 0 0 380.425 3.492 50 30 GGEARN C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000004819896 206227931 /nfs/dbraw/zinc/22/79/31/206227931.db2.gz WIISLKCSRVBEPY-SFQUDFHCSA-N 0 0 391.339 3.114 50 30 GGEARN C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000004471994 206228099 /nfs/dbraw/zinc/22/80/99/206228099.db2.gz YXUDGZDQOBSXJD-BOPFTXTBSA-N 0 0 394.814 3.327 50 30 GGEARN C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1 ZINC000004759196 206228189 /nfs/dbraw/zinc/22/81/89/206228189.db2.gz LYTDICNWPVNXRK-UHFFFAOYSA-N 0 0 381.391 3.111 50 30 GGEARN C#CCOc1ccc([C@@H]2NC(=O)NC(CCC)=C2C(=O)OCC)cc1OCC ZINC000004867183 206228748 /nfs/dbraw/zinc/22/87/48/206228748.db2.gz WXIULMNKKSZFOG-IBGZPJMESA-N 0 0 386.448 3.069 50 30 GGEARN C=CCNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 ZINC000004982881 206228759 /nfs/dbraw/zinc/22/87/59/206228759.db2.gz KRLKREYPYDKDLG-UHFFFAOYSA-N 0 0 378.881 3.146 50 30 GGEARN C=CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005225131 206229064 /nfs/dbraw/zinc/22/90/64/206229064.db2.gz HSRWRXNIMLRCSK-AVSIYSEJSA-N 0 0 377.400 3.224 50 30 GGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1O ZINC000008391756 206244421 /nfs/dbraw/zinc/24/44/21/206244421.db2.gz NIYRCJGMJGMLQW-LLVKDONJSA-N 0 0 387.490 3.413 50 30 GGEARN CC#CCN(Cc1ccco1)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2 ZINC000012749788 206245064 /nfs/dbraw/zinc/24/50/64/206245064.db2.gz IIZWWFIRRQOQKD-UHFFFAOYSA-N 0 0 377.444 3.477 50 30 GGEARN C=CCN1C(=O)COc2ccc(NC(=O)c3ccc(Br)o3)cc21 ZINC000012292590 206245491 /nfs/dbraw/zinc/24/54/91/206245491.db2.gz RQOYGZAYAQKXGK-UHFFFAOYSA-N 0 0 377.194 3.206 50 30 GGEARN C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 ZINC000012073571 206246132 /nfs/dbraw/zinc/24/61/32/206246132.db2.gz DTCUUXJSQWMECS-QGZVFWFLSA-N 0 0 390.911 3.078 50 30 GGEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)c1 ZINC000016753741 206246548 /nfs/dbraw/zinc/24/65/48/206246548.db2.gz MOGDHRKQHRJEKU-HXUWFJFHSA-N 0 0 391.423 3.204 50 30 GGEARN C=C(C)CN(CC)C(=O)/C(=C\c1ccc(OC)c(OC)c1)n1ccccc1=O ZINC000013896000 206246658 /nfs/dbraw/zinc/24/66/58/206246658.db2.gz FGCQURKOGPGQBD-QGOAFFKASA-N 0 0 382.460 3.288 50 30 GGEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)NC1=S ZINC000013943122 206246700 /nfs/dbraw/zinc/24/67/00/206246700.db2.gz WVBCAQQVBDWYGX-PTNGSMBKSA-N 0 0 383.448 3.046 50 30 GGEARN C=C(C)CN1c2ccccc2[C@](O)(CC(=O)c2ccc(OC)cc2OC)C1=O ZINC000005425543 206229278 /nfs/dbraw/zinc/22/92/78/206229278.db2.gz DGXCLXPQMBEYGM-JOCHJYFZSA-N 0 0 381.428 3.087 50 30 GGEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1O ZINC000004945547 206229502 /nfs/dbraw/zinc/22/95/02/206229502.db2.gz JWXYQPSTTMKXQS-UHFFFAOYSA-N 0 0 391.456 3.366 50 30 GGEARN C=CCN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O ZINC000006690858 206229892 /nfs/dbraw/zinc/22/98/92/206229892.db2.gz GMHLIRFUGHKROV-UHFFFAOYSA-N 0 0 390.530 3.161 50 30 GGEARN C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(C)cc3)nn2c1=O ZINC000006477837 206229942 /nfs/dbraw/zinc/22/99/42/206229942.db2.gz WOWCHVBEAFABOZ-QGOAFFKASA-N 0 0 375.453 3.239 50 30 GGEARN C=CCOc1ccccc1/C=c1/sc2nc(-c3cccc(C)c3)nn2c1=O ZINC000006479027 206230317 /nfs/dbraw/zinc/23/03/17/206230317.db2.gz VKWDZXROIWMWFA-QGOAFFKASA-N 0 0 375.453 3.239 50 30 GGEARN C=CCOc1ccc(C2=NO[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1 ZINC000006660628 206230322 /nfs/dbraw/zinc/23/03/22/206230322.db2.gz BKIFACNGJWKQGI-FQEVSTJZSA-N 0 0 380.400 3.154 50 30 GGEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nccs1 ZINC000006304013 206230357 /nfs/dbraw/zinc/23/03/57/206230357.db2.gz XGTLQBRUVMTCCP-UHFFFAOYSA-N 0 0 387.490 3.230 50 30 GGEARN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OC ZINC000014009926 206247002 /nfs/dbraw/zinc/24/70/02/206247002.db2.gz ZMVHJWRLVVLYCP-UKTHLTGXSA-N 0 0 393.237 3.101 50 30 GGEARN C=CCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000001442448 206247982 /nfs/dbraw/zinc/24/79/82/206247982.db2.gz OFCYIVPBKHITGV-QGZVFWFLSA-N 0 0 385.370 3.317 50 30 GGEARN C=CCn1c(Sc2c3c(nc4ncnn42)CCC3)nnc1-c1ccccc1 ZINC000001033706 206248009 /nfs/dbraw/zinc/24/80/09/206248009.db2.gz GHOVHGORQCVHFO-UHFFFAOYSA-N 0 0 375.461 3.209 50 30 GGEARN C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C1=O ZINC000000981895 206248191 /nfs/dbraw/zinc/24/81/91/206248191.db2.gz YAQDUIRMXOFDSH-MDWZMJQESA-N 0 0 397.836 3.123 50 30 GGEARN C=C1[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@H]1C(=O)Nc1ccc(N(C)C)cc1 ZINC000000858502 206248222 /nfs/dbraw/zinc/24/82/22/206248222.db2.gz NKRUYCRTWIOVKU-PMACEKPBSA-N 0 0 378.476 3.198 50 30 GGEARN C=C1[C@@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H]1C(=O)Nc1ccc(N(C)C)cc1 ZINC000000858504 206248354 /nfs/dbraw/zinc/24/83/54/206248354.db2.gz NKRUYCRTWIOVKU-WOJBJXKFSA-N 0 0 378.476 3.198 50 30 GGEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(C)cc2)C1=O ZINC000000783827 206248931 /nfs/dbraw/zinc/24/89/31/206248931.db2.gz KTDHQQKZJJGFBG-HXUWFJFHSA-N 0 0 398.256 3.198 50 30 GGEARN C=CCNC(=O)c1c(N)n(Cc2ccccc2OC)c2nc3ccccc3nc21 ZINC000002297600 206249521 /nfs/dbraw/zinc/24/95/21/206249521.db2.gz WBFDBIIBKDIKFT-UHFFFAOYSA-N 0 0 387.443 3.139 50 30 GGEARN C=CCSc1nnc2n1-c1sc3c(c1-c1nc(C)nn1-2)CC(C)(C)OC3 ZINC000002402557 206249542 /nfs/dbraw/zinc/24/95/42/206249542.db2.gz QECZNTJXFJWKBK-UHFFFAOYSA-N 0 0 386.506 3.328 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccs1 ZINC000002207450 206249607 /nfs/dbraw/zinc/24/96/07/206249607.db2.gz OVCMFTMMIQJCAE-UHFFFAOYSA-N 0 0 399.501 3.022 50 30 GGEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccccn2)CC1 ZINC000002484223 206249704 /nfs/dbraw/zinc/24/97/04/206249704.db2.gz JJQNOQXOFPJAJP-UHFFFAOYSA-N 0 0 389.499 3.091 50 30 GGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c1=O ZINC000002262341 206249834 /nfs/dbraw/zinc/24/98/34/206249834.db2.gz UQKLLKKMJWVVRI-UHFFFAOYSA-N 0 0 383.411 3.478 50 30 GGEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OCC)cc1 ZINC000002463688 206249900 /nfs/dbraw/zinc/24/99/00/206249900.db2.gz PJWPVWFOADABES-GUYCJALGSA-N 0 0 386.473 3.463 50 30 GGEARN C#CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000002168125 206249971 /nfs/dbraw/zinc/24/99/71/206249971.db2.gz QLLIXOARRIVPGI-RGEXLXHISA-N 0 0 378.453 3.360 50 30 GGEARN C=CCn1c(Cc2ccc(OC(C)C)c(Cl)c2)nnc1SCC(N)=O ZINC000002358980 206250068 /nfs/dbraw/zinc/25/00/68/206250068.db2.gz HCPBJQANNGYSCC-UHFFFAOYSA-N 0 0 380.901 3.073 50 30 GGEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1F ZINC000018179183 206251503 /nfs/dbraw/zinc/25/15/03/206251503.db2.gz IFCPSTOGZFPWSS-CQSZACIVSA-N 0 0 393.216 3.198 50 30 GGEARN C=CCS[C@]1(Br)NC(C)(C)C[C@@]2(C)OC(=O)[C@@H](C(C)C)N21 ZINC000019324877 206252346 /nfs/dbraw/zinc/25/23/46/206252346.db2.gz MLMCNDZVLTUDMQ-KCPJHIHWSA-N 0 0 377.348 3.283 50 30 GGEARN C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 ZINC000001319840 206261040 /nfs/dbraw/zinc/26/10/40/206261040.db2.gz ZKZMDXUDDJYAIB-SUCLLAFCSA-N 0 0 378.509 3.434 50 30 in-vitro GGEARN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O ZINC000012858980 206294318 /nfs/dbraw/zinc/29/43/18/206294318.db2.gz LMRHVBXQKJABJP-JAIQZWGSSA-N 0 0 396.395 3.428 50 30 biogenic GGEARN COC(=O)[C@@H](C)Oc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000006074124 206294383 /nfs/dbraw/zinc/29/43/83/206294383.db2.gz SZBRSWJWWLVMBI-HALGXTDHSA-N 0 0 382.368 3.280 50 30 biogenic GGEARN C=CCOc1cccc(C(=O)N2CC(=O)N(c3ccc(OC)cc3)C[C@H]2C)c1 ZINC000082146539 206296088 /nfs/dbraw/zinc/29/60/88/206296088.db2.gz KSPOFDNCORWPEO-MRXNPFEDSA-N 0 0 380.444 3.138 50 30 GGEARN C=CCCC(=O)N1CC(=O)N(c2cccc(OC)c2)C[C@@H]1Cc1ccccc1 ZINC000082160883 206296467 /nfs/dbraw/zinc/29/64/67/206296467.db2.gz DEWTWBXOFHOWMC-FQEVSTJZSA-N 0 0 378.472 3.448 50 30 GGEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O ZINC000005961497 206294670 /nfs/dbraw/zinc/29/46/70/206294670.db2.gz NDVNLUIIAXDMSP-AOPUEWEHSA-N 0 0 384.384 3.260 50 30 biogenic GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1F ZINC000000660062 206313083 /nfs/dbraw/zinc/31/30/83/206313083.db2.gz WEBSGQILGMVCPM-INIZCTEOSA-N 0 0 389.423 3.325 50 30 GGEARN COc1ccc(/C=N/NC(N)=S)cc1OCc1ccc(Br)cc1 ZINC000000657670 206313122 /nfs/dbraw/zinc/31/31/22/206313122.db2.gz VGFMLXAWNDKSNZ-DJKKODMXSA-N 0 0 394.294 3.204 50 30 GGEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(N)=O)n2)cc1OC ZINC000000662372 206313888 /nfs/dbraw/zinc/31/38/88/206313888.db2.gz PVKGSWZKMHICKY-UHFFFAOYSA-N 0 0 397.378 3.234 50 30 GGEARN Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000000694739 206318313 /nfs/dbraw/zinc/31/83/13/206318313.db2.gz ALDAOYXDVWQAHJ-UHFFFAOYSA-N 0 0 379.898 3.012 50 30 GGEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1 ZINC000000714653 206319123 /nfs/dbraw/zinc/31/91/23/206319123.db2.gz UFPSXUSZGJFIJN-SFHVURJKSA-N 0 0 393.418 3.175 50 30 GGEARN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1 ZINC000000713983 206319330 /nfs/dbraw/zinc/31/93/30/206319330.db2.gz SPKVKEPPRRYOJD-IBGZPJMESA-N 0 0 389.455 3.426 50 30 GGEARN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1 ZINC000000713981 206319634 /nfs/dbraw/zinc/31/96/34/206319634.db2.gz SPKVKEPPRRYOJD-LJQANCHMSA-N 0 0 389.455 3.426 50 30 GGEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(C)cc(C)c3C#N)C2=O)cc1 ZINC000000778139 206320788 /nfs/dbraw/zinc/32/07/88/206320788.db2.gz OHRYIVLVDUOWTP-QGZVFWFLSA-N 0 0 381.457 3.393 50 30 GGEARN COCc1cc(C)n(CC(=O)Nc2cc(Cl)ccc2Cl)c(=O)c1C#N ZINC000000810877 206322971 /nfs/dbraw/zinc/32/29/71/206322971.db2.gz MYEVVKYLAMLGOI-UHFFFAOYSA-N 0 0 380.231 3.120 50 30 GGEARN COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccccc2F)CC(=O)N1C ZINC000000849323 206328012 /nfs/dbraw/zinc/32/80/12/206328012.db2.gz DYFUJIABGIRPTN-BWORXHKJSA-N 0 0 387.436 3.424 50 30 GGEARN COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)c1 ZINC000000849245 206328227 /nfs/dbraw/zinc/32/82/27/206328227.db2.gz BSPKIIPGXPCTJH-UNEBPCJRSA-N 0 0 399.472 3.294 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(O)c3)C2)cc1 ZINC000009058827 206306404 /nfs/dbraw/zinc/30/64/04/206306404.db2.gz QGFWBFHXPDTXPW-YCRPNKLZSA-N 0 0 388.427 3.408 50 30 GGEARN Cc1cccn2c(=O)c(/C=N/c3ccc4c(c3)OCO4)c(N3CCCC3)nc12 ZINC000000944856 206335288 /nfs/dbraw/zinc/33/52/88/206335288.db2.gz SEBVYWRMVJPNGW-WSDLNYQXSA-N 0 0 376.416 3.082 50 30 GGEARN COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)cc1 ZINC000000944366 206336154 /nfs/dbraw/zinc/33/61/54/206336154.db2.gz OXYJPWZRSITOTB-LJQANCHMSA-N 0 0 386.415 3.086 50 30 GGEARN CCOc1cc(/C=N/NC(=S)NC)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000000980731 206338500 /nfs/dbraw/zinc/33/85/00/206338500.db2.gz AJBZATSJMXFOHS-RGVLZGJSSA-N 0 0 388.449 3.000 50 30 GGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001061897 206346642 /nfs/dbraw/zinc/34/66/42/206346642.db2.gz LEKZNWYPEKHOLT-OXJNMPFZSA-N 0 0 396.487 3.408 50 30 biogenic GGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001061903 206346824 /nfs/dbraw/zinc/34/68/24/206346824.db2.gz LEKZNWYPEKHOLT-JXFKEZNVSA-N 0 0 396.487 3.408 50 30 biogenic GGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001061889 206347357 /nfs/dbraw/zinc/34/73/57/206347357.db2.gz LEKZNWYPEKHOLT-UZLBHIALSA-N 0 0 396.487 3.408 50 30 biogenic GGEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001103987 206352677 /nfs/dbraw/zinc/35/26/77/206352677.db2.gz YCECQZYWHGLGIW-QGZVFWFLSA-N 0 0 376.368 3.336 50 30 GGEARN Cc1ccccc1C(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000001112829 206353425 /nfs/dbraw/zinc/35/34/25/206353425.db2.gz AOONJCTUZXQHPZ-UHFFFAOYSA-N 0 0 376.324 3.424 50 30 GGEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(OC)c1OC ZINC000001117285 206355218 /nfs/dbraw/zinc/35/52/18/206355218.db2.gz UTLANNGZSHBNMB-SFHVURJKSA-N 0 0 382.416 3.223 50 30 GGEARN COc1cc2nc(C)n(/N=C/c3c(O)ccc4ccccc43)c(=O)c2cc1OC ZINC000001287752 206371361 /nfs/dbraw/zinc/37/13/61/206371361.db2.gz LWDKOIXGJJWQQS-FSJBWODESA-N 0 0 389.411 3.463 50 30 GGEARN CN1CCN(c2nc(-c3ccccn3)nc(-c3ccc(Cl)cc3)c2C#N)CC1 ZINC000001393444 206378089 /nfs/dbraw/zinc/37/80/89/206378089.db2.gz PNJYTAOGLXWIGQ-UHFFFAOYSA-N 0 0 390.878 3.482 50 30 GGEARN N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000001390032 206378106 /nfs/dbraw/zinc/37/81/06/206378106.db2.gz RXPMTFDQXCDLMN-UHFFFAOYSA-N 0 0 396.299 3.376 50 30 GGEARN Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1cccc(C(F)(F)F)c1 ZINC000001391325 206378345 /nfs/dbraw/zinc/37/83/45/206378345.db2.gz LBKFDCSXSNAUNU-UHFFFAOYSA-N 0 0 397.300 3.303 50 30 GGEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2cccc(F)c2)N2NN=NC2=N1 ZINC000001417470 206378877 /nfs/dbraw/zinc/37/88/77/206378877.db2.gz KTFQHYBGKVPAPS-KRWDZBQOSA-N 0 0 393.378 3.042 50 30 GGEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)N2NN=NC2=N1 ZINC000001417460 206379558 /nfs/dbraw/zinc/37/95/58/206379558.db2.gz NWOWWIIVKVHFEB-MRXNPFEDSA-N 0 0 395.806 3.248 50 30 GGEARN CNC(=O)[C@@H]1CC(=O)N(Cc2cccs2)/C(=N/c2ccc(F)cc2)S1 ZINC000001440997 206382032 /nfs/dbraw/zinc/38/20/32/206382032.db2.gz OQAXMUMWOANVIK-UXPDKRSESA-N 0 0 377.466 3.155 50 30 GGEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(OC)c1O ZINC000001473705 206385024 /nfs/dbraw/zinc/38/50/24/206385024.db2.gz FSRGZJUCSGQYJL-DJKKODMXSA-N 0 0 390.852 3.492 50 30 GGEARN COc1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1[N+](=O)[O-] ZINC000001185694 206365265 /nfs/dbraw/zinc/36/52/65/206365265.db2.gz TUYYBCKBOJVDIS-UHFFFAOYSA-N 0 0 384.355 3.397 50 30 GGEARN CC1=CC(=NOC(=O)c2ccc(I)cc2)C=C(C)C1=O ZINC000001184646 206365515 /nfs/dbraw/zinc/36/55/15/206365515.db2.gz CLJYGOLDSSRAKO-UHFFFAOYSA-N 0 0 381.169 3.279 50 30 GGEARN O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccco1)c1ccccc1 ZINC000001212498 206367701 /nfs/dbraw/zinc/36/77/01/206367701.db2.gz ASRLPFCNHQNOHT-KGENOOAVSA-N 0 0 392.440 3.445 50 30 GGEARN CCOC(=O)[C@@](Cl)(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F ZINC000001650007 206388852 /nfs/dbraw/zinc/38/88/52/206388852.db2.gz YRMNVTUWZMPAIT-LLVKDONJSA-N 0 0 399.621 3.172 50 30 GGEARN O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)c(O)c1 ZINC000001241268 206371092 /nfs/dbraw/zinc/37/10/92/206371092.db2.gz XVNHNKLSZJISOP-YDZHTSKRSA-N 0 0 387.395 3.269 50 30 GGEARN COC(=O)c1cc(-c2ccccc2)nc2c1C(=O)C(=O)C=C2N1CCCCC1 ZINC000002023746 206395914 /nfs/dbraw/zinc/39/59/14/206395914.db2.gz ZCTKTGHJQJXLMR-UHFFFAOYSA-N 0 0 376.412 3.127 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000002057124 206396900 /nfs/dbraw/zinc/39/69/00/206396900.db2.gz QXNDFNFLCICUEE-SFHVURJKSA-N 0 0 375.852 3.498 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002069393 206397060 /nfs/dbraw/zinc/39/70/60/206397060.db2.gz PTEHMBXCAAUDFQ-FQEVSTJZSA-N 0 0 383.444 3.401 50 30 GGEARN O=C(O/N=C/c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002132872 206399543 /nfs/dbraw/zinc/39/95/43/206399543.db2.gz KJQPOIXREMMRFF-LZYBPNLTSA-N 0 0 394.137 3.456 50 30 GGEARN Cc1ccc(S(=O)(=O)O/N=C2/C=C3c4ccccc4CC(C)(C)N3C2=O)cc1 ZINC000002271699 206405350 /nfs/dbraw/zinc/40/53/50/206405350.db2.gz FQVIPTMNPWDZHJ-PYCFMQQDSA-N 0 0 396.468 3.274 50 30 GGEARN CSc1nc(N)nc(SCC(=O)c2ccc(Br)cc2)c1C#N ZINC000002283079 206407443 /nfs/dbraw/zinc/40/74/43/206407443.db2.gz GLRWJVXMMQHEQS-UHFFFAOYSA-N 0 0 395.307 3.390 50 30 GGEARN Cn1ncc(C#N)c1NC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 ZINC000002799603 206436876 /nfs/dbraw/zinc/43/68/76/206436876.db2.gz JXDWUIWWTHZOEP-UHFFFAOYSA-N 0 0 394.284 3.272 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000003098409 206457870 /nfs/dbraw/zinc/45/78/70/206457870.db2.gz NZQUEWAVLRAHMT-HXUWFJFHSA-N 0 0 399.487 3.489 50 30 GGEARN CO/N=C(\Cn1ncc(N2CCCC2)c(Cl)c1=O)c1ccc(Cl)cc1 ZINC000004049965 206500609 /nfs/dbraw/zinc/50/06/09/206500609.db2.gz CGEVJIOKECMGHW-KGENOOAVSA-N 0 0 381.263 3.201 50 30 GGEARN CC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004083749 206500870 /nfs/dbraw/zinc/50/08/70/206500870.db2.gz MNQKQGFLLDOCEI-JZTHCNPZSA-N 0 0 388.504 3.382 50 30 biogenic GGEARN CCOC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c(C#N)c1C ZINC000004385431 206518371 /nfs/dbraw/zinc/51/83/71/206518371.db2.gz WCPMOTZZVCHYRJ-CYBMUJFWSA-N 0 0 397.456 3.097 50 30 GGEARN COc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000004474874 206522639 /nfs/dbraw/zinc/52/26/39/206522639.db2.gz SHZYKLDLYJZBPM-UDWIEESQSA-N 0 0 399.428 3.377 50 30 GGEARN O=[N+]([O-])c1ccc(N=NCc2ccco2)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000004491507 206523672 /nfs/dbraw/zinc/52/36/72/206523672.db2.gz JKRIHXOELPLMMH-QGOAFFKASA-N 0 0 392.437 3.199 50 30 GGEARN O=[N+]([O-])c1cccc(C=NNc2cc(N3CCCC3)nc(N3CCCC3)n2)c1 ZINC000004551261 206528967 /nfs/dbraw/zinc/52/89/67/206528967.db2.gz UMVQUYUBUNAPGM-XSFVSMFZSA-N 0 0 381.440 3.031 50 30 GGEARN CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1cc(F)ccc1F)c1nc(C#N)c(C#N)nc12 ZINC000004727516 206548341 /nfs/dbraw/zinc/54/83/41/206548341.db2.gz IXNINCSFCLVGNR-LEWJYISDSA-N 0 0 393.397 3.466 50 30 GGEARN C#CCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC ZINC000004977973 206580069 /nfs/dbraw/zinc/58/00/69/206580069.db2.gz HASWXSAZLTZEIT-INIZCTEOSA-N 0 0 378.881 3.133 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Cl)c1 ZINC000005045116 206587463 /nfs/dbraw/zinc/58/74/63/206587463.db2.gz BIQCSPSKZSPBKE-INIZCTEOSA-N 0 0 375.808 3.466 50 30 GGEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)cc1 ZINC000005127428 206592933 /nfs/dbraw/zinc/59/29/33/206592933.db2.gz WKAFOHLDKXQQKE-JWZHWXDPSA-N 0 0 393.516 3.413 50 30 GGEARN Cc1cccc(Cn2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c2=O)c1 ZINC000005269666 206603436 /nfs/dbraw/zinc/60/34/36/206603436.db2.gz VPAKBIRFZWERJN-UHFFFAOYSA-N 0 0 388.383 3.237 50 30 GGEARN CC(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005321877 206605780 /nfs/dbraw/zinc/60/57/80/206605780.db2.gz VVZYWGFNBGZDDS-VXAPJYQHSA-N 0 0 394.562 3.458 50 30 GGEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(-c4ccncc4)nn3cnc1O2 ZINC000005348369 206607826 /nfs/dbraw/zinc/60/78/26/206607826.db2.gz UPISJVSFICWKOR-QGZVFWFLSA-N 0 0 385.383 3.311 50 30 GGEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)cc1OC ZINC000005427774 206611447 /nfs/dbraw/zinc/61/14/47/206611447.db2.gz QQAUDNVQAPKJPT-RBZFPXEDSA-N 0 0 392.415 3.304 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000006428311 206651834 /nfs/dbraw/zinc/65/18/34/206651834.db2.gz FFHHLHVHSYFRTK-ORAYPTAESA-N 0 0 397.427 3.136 50 30 biogenic GGEARN Cc1cc(C)n(N2C(=O)C[C@H](c3ccsc3)C3=C2CCCC3=O)c(=O)c1C#N ZINC000006667836 206661161 /nfs/dbraw/zinc/66/11/61/206661161.db2.gz HRNJPHYHHIEYBA-OAHLLOKOSA-N 0 0 393.468 3.058 50 30 GGEARN N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000006698108 206665069 /nfs/dbraw/zinc/66/50/69/206665069.db2.gz IHJDIFPQYPITRL-UHFFFAOYSA-N 0 0 382.807 3.422 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006785994 206677071 /nfs/dbraw/zinc/67/70/71/206677071.db2.gz HKLZTRMPCJZXRW-GOSISDBHSA-N 0 0 396.399 3.210 50 30 GGEARN CCOC(=O)N1C[C@@H](C)C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]1C ZINC000008663702 206759982 /nfs/dbraw/zinc/75/99/82/206759982.db2.gz UHQXUOPXEWVVTK-SQOMMQFJSA-N 0 0 379.373 3.158 50 30 GGEARN N#Cc1cccnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 ZINC000009295479 206781687 /nfs/dbraw/zinc/78/16/87/206781687.db2.gz GEUAZDJWJVWEHW-UHFFFAOYSA-N 0 0 388.880 3.174 50 30 GGEARN CCN1C(=O)/C(=C\c2cccs2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000009667243 206796393 /nfs/dbraw/zinc/79/63/93/206796393.db2.gz XPBZOGHDQKRVNM-VDRCGHCRSA-N 0 0 384.529 3.491 50 30 GGEARN N#Cc1ccc(CSC[C@H](O)[C@@H](O)CSCc2ccc(C#N)cc2)cc1 ZINC000012374467 206889927 /nfs/dbraw/zinc/88/99/27/206889927.db2.gz IHGDHXMKNPQDTR-PMACEKPBSA-N 0 0 384.526 3.318 50 30 GGEARN CC(C)C(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013756554 206998109 /nfs/dbraw/zinc/99/81/09/206998109.db2.gz HYYVJUQPNSSMTR-UHFFFAOYSA-N 0 0 384.524 3.233 50 30 GGEARN C=CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003104300 207019652 /nfs/dbraw/zinc/01/96/52/207019652.db2.gz HGDMGJMDQRAABD-UHFFFAOYSA-N 0 0 399.299 3.491 50 30 GGEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000015989753 207069874 /nfs/dbraw/zinc/06/98/74/207069874.db2.gz JSURUBARJYFZKZ-YDZRNGNQSA-N 0 0 375.815 3.379 50 30 GGEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(C)C2=O)S/C1=N/c1nccs1 ZINC000016689689 207075846 /nfs/dbraw/zinc/07/58/46/207075846.db2.gz ZBHAAXZXJQVMRF-UPBQRODFSA-N 0 0 382.470 3.280 50 30 GGEARN Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3cccc(C(F)(F)F)c3)c(=O)n2c1 ZINC000016752173 207077772 /nfs/dbraw/zinc/07/77/72/207077772.db2.gz OGHTXEDWCGOETC-UHFFFAOYSA-N 0 0 396.328 3.198 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 ZINC000017161455 207086759 /nfs/dbraw/zinc/08/67/59/207086759.db2.gz ZDTLNXACDMGEGL-LJQANCHMSA-N 0 0 381.428 3.228 50 30 GGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000017079807 207083170 /nfs/dbraw/zinc/08/31/70/207083170.db2.gz NTFIDZRYJAJSIT-JAIQZWGSSA-N 0 0 390.852 3.051 50 30 GGEARN CCN1C(=O)CS/C1=N\c1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000017079595 207084028 /nfs/dbraw/zinc/08/40/28/207084028.db2.gz LOQWGWFEFLGQPH-QNGOZBTKSA-N 0 0 390.337 3.210 50 30 GGEARN CC(=O)Nc1cccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c1 ZINC000018020958 207090902 /nfs/dbraw/zinc/09/09/02/207090902.db2.gz RCNCUABDRFWYLV-UHFFFAOYSA-N 0 0 390.468 3.485 50 30 GGEARN C[C@H]1CN(/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)C[C@H](C)O1 ZINC000017968834 207090906 /nfs/dbraw/zinc/09/09/06/207090906.db2.gz GOFXOKCISOJMAB-XYNLYHCJSA-N 0 0 376.453 3.070 50 30 GGEARN CC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000018094191 207092538 /nfs/dbraw/zinc/09/25/38/207092538.db2.gz ZWEWXSYMOXEWEX-CYBMUJFWSA-N 0 0 388.518 3.400 50 30 GGEARN COc1cc(OC)c([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195887 207095233 /nfs/dbraw/zinc/09/52/33/207095233.db2.gz RHEUEAZUUZECJU-INIZCTEOSA-N 0 0 399.447 3.342 50 30 GGEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccncc3)C12 ZINC000018198888 207095967 /nfs/dbraw/zinc/09/59/67/207095967.db2.gz JIEBUYZANCZJSB-GOSISDBHSA-N 0 0 390.472 3.382 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000019153183 207105550 /nfs/dbraw/zinc/10/55/50/207105550.db2.gz ZRWJLIGGEFZZOE-WMZOPIPTSA-N 0 0 398.846 3.492 50 30 GGEARN CCOc1ccc2nc(NC3=NCN([C@H]4CCCC[C@@H]4C)CN3)nc(C)c2c1 ZINC000019325320 207114436 /nfs/dbraw/zinc/11/44/36/207114436.db2.gz YOFZYRBTBVRWFU-LIRRHRJNSA-N 0 0 382.512 3.313 50 30 GGEARN COc1ccc(CN2CN=C(Nc3nc(C)c4cc(C)cc(C)c4n3)NC2)cc1 ZINC000019320546 207115748 /nfs/dbraw/zinc/11/57/48/207115748.db2.gz WRYNTHPFCLZLHG-UHFFFAOYSA-N 0 0 390.491 3.161 50 30 GGEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccc(C(F)(F)F)cc1 ZINC000019874739 207168912 /nfs/dbraw/zinc/16/89/12/207168912.db2.gz LJBCWAVKWHMFHP-UHFFFAOYSA-N 0 0 387.346 3.444 50 30 GGEARN N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1N ZINC000019851818 207166907 /nfs/dbraw/zinc/16/69/07/207166907.db2.gz UFJGFOHSCSEQGO-UHFFFAOYSA-N 0 0 393.350 3.037 50 30 GGEARN CCOC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(OC)c(OC)c3)c2c1N ZINC000019913144 207169806 /nfs/dbraw/zinc/16/98/06/207169806.db2.gz OAEUURUPPFZZPR-UHFFFAOYSA-N 0 0 398.444 3.193 50 30 GGEARN CCN(CC)c1ccc(/C=C2/SC(N3CCN(CCC#N)CC3)=NC2=O)cc1 ZINC000020133801 207178925 /nfs/dbraw/zinc/17/89/25/207178925.db2.gz BHHGXLAOXYSAMM-KNTRCKAVSA-N 0 0 397.548 3.034 50 30 GGEARN Cc1c2sc3c(c2nc(N)c1C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N3 ZINC000020170611 207182814 /nfs/dbraw/zinc/18/28/14/207182814.db2.gz CYSBGFCMIBSCFM-LLVKDONJSA-N 0 0 379.401 3.441 50 30 GGEARN O=C(CN1CCN(c2ccccc2F)CC1)Nc1nnc(C(F)(F)F)s1 ZINC000020386195 207190550 /nfs/dbraw/zinc/19/05/50/207190550.db2.gz YBGRSPGPRSVGFH-UHFFFAOYSA-N 0 0 389.378 3.106 50 30 GGEARN N#Cc1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCCC2 ZINC000020419526 207192030 /nfs/dbraw/zinc/19/20/30/207192030.db2.gz DMMUUDHNQDGAMH-UHFFFAOYSA-N 0 0 394.544 3.255 50 30 GGEARN N#Cc1ccsc1NC(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000020435980 207192113 /nfs/dbraw/zinc/19/21/13/207192113.db2.gz CYQHDRBHQLHUJP-UHFFFAOYSA-N 0 0 392.887 3.169 50 30 GGEARN N#Cc1c2c(c(N3CCCCC3)nc1SCCN1CCOCC1)CCCC2 ZINC000020591284 207204730 /nfs/dbraw/zinc/20/47/30/207204730.db2.gz QHSGWLQPCJLUDU-UHFFFAOYSA-N 0 0 386.565 3.247 50 30 GGEARN COc1ccc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC ZINC000022172570 207248758 /nfs/dbraw/zinc/24/87/58/207248758.db2.gz FSVKUFTVQVFXJF-KRWDZBQOSA-N 0 0 390.399 3.126 50 30 GGEARN N#Cc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccccc4)no3)c2=O)c1 ZINC000023125711 207270490 /nfs/dbraw/zinc/27/04/90/207270490.db2.gz IENSBSAIYPQABJ-UHFFFAOYSA-N 0 0 397.394 3.076 50 30 GGEARN Cc1noc(C)c1CCC(=O)N1CCc2[nH]nc(-c3ccc(C#N)cc3)c2C1 ZINC000023158979 207271318 /nfs/dbraw/zinc/27/13/18/207271318.db2.gz CQKKZQHVFGVWJO-UHFFFAOYSA-N 0 0 375.432 3.071 50 30 GGEARN N#Cc1cccnc1-c1cnn(CC(=O)Nc2ccnn2C2CCCCC2)c1 ZINC000023311255 207273900 /nfs/dbraw/zinc/27/39/00/207273900.db2.gz ZCFFFMLLXFDAQX-UHFFFAOYSA-N 0 0 375.436 3.157 50 30 GGEARN C=CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1)S(C)(=O)=O ZINC000003017038 207311911 /nfs/dbraw/zinc/31/19/11/207311911.db2.gz GDDWZYNBRIAPDM-UHFFFAOYSA-N 0 0 389.433 3.108 50 30 GGEARN N#Cc1nc(-c2ccccc2F)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032123769 207395344 /nfs/dbraw/zinc/39/53/44/207395344.db2.gz AREMDNPFVRYBFJ-KGLIPLIRSA-N 0 0 376.391 3.138 50 30 biogenic GGEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000032564186 207396440 /nfs/dbraw/zinc/39/64/40/207396440.db2.gz BVGZFCKFSNFNMP-YBEGLDIGSA-N 0 0 398.238 3.060 50 30 GGEARN Cc1c(C#N)c2ccccc2n1CC(=O)NCc1ccc2c(c1)OCCCO2 ZINC000064987008 207824746 /nfs/dbraw/zinc/82/47/46/207824746.db2.gz GKLXVHJCHWYMSH-UHFFFAOYSA-N 0 0 375.428 3.299 50 30 GGEARN CC(C)Nc1oc(-c2ccc(S(=O)(=O)N(C)c3ccccc3)o2)nc1C#N ZINC000071284628 207934438 /nfs/dbraw/zinc/93/44/38/207934438.db2.gz HMVYDMYZQYBDSK-UHFFFAOYSA-N 0 0 386.433 3.452 50 30 GGEARN CC[C@H]1CN(C(=O)c2cc(F)cc(C#N)c2)CCC(=O)N1Cc1ccccc1 ZINC000071752631 207952573 /nfs/dbraw/zinc/95/25/73/207952573.db2.gz DSJACJJLYKEZFI-FQEVSTJZSA-N 0 0 379.435 3.351 50 30 GGEARN COc1cccc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c1OC ZINC000085409085 208100180 /nfs/dbraw/zinc/10/01/80/208100180.db2.gz PNIQDYOSEMKYLD-INIZCTEOSA-N 0 0 390.399 3.126 50 30 GGEARN COc1ccc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c1 ZINC000085409062 208100633 /nfs/dbraw/zinc/10/06/33/208100633.db2.gz IWGBJRKZJCEANA-QGZVFWFLSA-N 0 0 390.399 3.126 50 30 GGEARN COc1cccc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c1OC ZINC000085409091 208100964 /nfs/dbraw/zinc/10/09/64/208100964.db2.gz PNIQDYOSEMKYLD-MRXNPFEDSA-N 0 0 390.399 3.126 50 30 GGEARN COc1ccc(OC)c([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c1 ZINC000085409045 208101164 /nfs/dbraw/zinc/10/11/64/208101164.db2.gz VCECBJIONXVWGO-QGZVFWFLSA-N 0 0 390.399 3.126 50 30 GGEARN CCNC(=O)c1ccc(/N=C2/c3ccccc3N(CN3CCCCC3)C2=O)cc1 ZINC000016681737 208151476 /nfs/dbraw/zinc/15/14/76/208151476.db2.gz JHSCEAOGIGGCLV-DAFNUICNSA-N 0 0 390.487 3.347 50 30 GGEARN COC(=O)C[C@@H](c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O)c1ccc(C#N)cc1 ZINC000096117890 208264202 /nfs/dbraw/zinc/26/42/02/208264202.db2.gz SISLZOVRNGBRNC-GOSISDBHSA-N 0 0 391.427 3.281 50 30 GGEARN N#Cc1nc(-c2cccc(F)c2)oc1N1CCN(CCc2ccccn2)CC1 ZINC000096346388 208310290 /nfs/dbraw/zinc/31/02/90/208310290.db2.gz KIUBCNQGLCDPJR-UHFFFAOYSA-N 0 0 377.423 3.112 50 30 GGEARN O=C(Cc1nc2ccc([N+](=O)[O-])cc2oc1=O)c1cccc(Br)c1 ZINC000100476730 208376816 /nfs/dbraw/zinc/37/68/16/208376816.db2.gz APVMVVBCDNRMLZ-MDWZMJQESA-N 0 0 389.161 3.455 50 30 GGEARN CCCCc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000100937068 208383179 /nfs/dbraw/zinc/38/31/79/208383179.db2.gz AEAODYJICOXTLQ-YTLYVFJMSA-N 0 0 394.562 3.287 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000100885236 208383886 /nfs/dbraw/zinc/38/38/86/208383886.db2.gz VPDJKEMSMBOBDT-OAHLLOKOSA-N 0 0 399.472 3.161 50 30 GGEARN CC(=CC(=O)c1ccccc1)NC1=C[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2OC1=O ZINC000101153136 208386707 /nfs/dbraw/zinc/38/67/07/208386707.db2.gz CKIORPGRHHWPOI-SYHKZHHTSA-N 0 0 391.423 3.286 50 30 GGEARN CCCC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319315 208374032 /nfs/dbraw/zinc/37/40/32/208374032.db2.gz FYTFJEFNDXTNGZ-QGZVFWFLSA-N 0 0 388.420 3.418 50 30 GGEARN Cn1c2ccc(Br)cc2c2nnc(N=NCc3ccccc3O)nc21 ZINC000004733818 208545745 /nfs/dbraw/zinc/54/57/45/208545745.db2.gz GETBZFHRGWAXDB-DJKKODMXSA-N 0 0 397.236 3.431 50 30 GGEARN CS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(C#N)cc2)cs1 ZINC000004517723 208545795 /nfs/dbraw/zinc/54/57/95/208545795.db2.gz SAWGLJHLJGNECP-UHFFFAOYSA-N 0 0 383.454 3.338 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)cc1O ZINC000005323210 208669302 /nfs/dbraw/zinc/66/93/02/208669302.db2.gz QTDRNANYOMRBSR-YCRPNKLZSA-N 0 0 388.427 3.408 50 30 GGEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000005799112 208672997 /nfs/dbraw/zinc/67/29/97/208672997.db2.gz ITIMGLAJVRKSJX-SFHVURJKSA-N 0 0 398.846 3.054 50 30 GGEARN CCCCc1ccc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000100937030 208708339 /nfs/dbraw/zinc/70/83/39/208708339.db2.gz UFTNEYPSVAJLBM-SVQNHAPJSA-N 0 0 380.535 3.041 50 30 GGEARN CC1(C)Cc2c(C#N)c(N3C(=O)[C@@H]4CC=C(Cl)C[C@@H]4C3=O)sc2CO1 ZINC000100906390 208708677 /nfs/dbraw/zinc/70/86/77/208708677.db2.gz MTJOQIVGYKHLFQ-MNOVXSKESA-N 0 0 376.865 3.493 50 30 GGEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccc(C(=O)c2cccs2)s1 ZINC000206678247 208759097 /nfs/dbraw/zinc/75/90/97/208759097.db2.gz AENKFJWBJBOXQN-UHFFFAOYSA-N 0 0 395.465 3.167 50 30 GGEARN Cc1cc(C)c(C#N)c(SCCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000013579593 208785196 /nfs/dbraw/zinc/78/51/96/208785196.db2.gz AJZHJRDWEFYKEK-UHFFFAOYSA-N 0 0 399.428 3.387 50 30 GGEARN C=CCNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 ZINC000002958380 208941585 /nfs/dbraw/zinc/94/15/85/208941585.db2.gz CQVSQLDJTSEIBZ-UHFFFAOYSA-N 0 0 378.881 3.146 50 30 GGEARN C[C@@H](O)c1ccc(C2(CNS(=O)(=O)c3ccc(C#N)cc3)CCCC2)s1 ZINC000225684633 208967703 /nfs/dbraw/zinc/96/77/03/208967703.db2.gz KQDHUSFEQQLQIP-CQSZACIVSA-N 0 0 390.530 3.463 50 30 GGEARN N#Cc1cccnc1N1CCC(NC(=O)Nc2ccnn2C2CCCC2)CC1 ZINC000299800738 209091453 /nfs/dbraw/zinc/09/14/53/209091453.db2.gz XZRROJDSBIFZJT-UHFFFAOYSA-N 0 0 379.468 3.055 50 30 GGEARN CC[C@@](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)(OC)c1ccccc1 ZINC000096123808 209011395 /nfs/dbraw/zinc/01/13/95/209011395.db2.gz HHOJCAVLLPIVHZ-FQEVSTJZSA-N 0 0 385.851 3.218 50 30 GGEARN CCOC(=O)CN1C(=S)N=C(Nc2ccccc2C)[C@@]12CCOC(C)(C)C2 ZINC000006463460 220935346 /nfs/dbraw/zinc/93/53/46/220935346.db2.gz JKVFNRSDEHRFRI-FQEVSTJZSA-N 0 0 389.521 3.106 50 30 GGEARN COc1nccc(-c2cccc(C(=O)N(C)Cc3noc(C4CC4)n3)c2)c1C#N ZINC000299781330 209089018 /nfs/dbraw/zinc/08/90/18/209089018.db2.gz UBQHLOXQLCICIW-UHFFFAOYSA-N 0 0 389.415 3.161 50 30 GGEARN Cc1ccc(-n2c(N)c(C#N)c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4nc32)cc1 ZINC000009144884 221071228 /nfs/dbraw/zinc/07/12/28/221071228.db2.gz DEQKLUNTYRCPNJ-UHFFFAOYSA-N 0 0 389.331 3.152 50 30 GGEARN COc1cc(/C=C/CN2CCN(c3nc(C)cc(C)c3C#N)CC2)ccc1O ZINC000065403360 136163868 /nfs/dbraw/zinc/16/38/68/136163868.db2.gz WMJJCTCQTPMUKE-SNAWJCMRSA-N 0 0 378.476 3.120 50 30 GGEARN Cc1ccc(C#N)c(N2CCC[C@]3(CCC(=O)N(Cc4ccncc4)C3)C2)n1 ZINC000072409302 136169718 /nfs/dbraw/zinc/16/97/18/136169718.db2.gz YGLRWXKPQQONLO-QFIPXVFZSA-N 0 0 375.476 3.066 50 30 GGEARN Cc1ccc(C#N)c(N2CCC[C@]3(CCC(=O)N(Cc4ccccn4)C3)C2)n1 ZINC000072472994 136171120 /nfs/dbraw/zinc/17/11/20/136171120.db2.gz XJZPFSOESGHRIJ-QFIPXVFZSA-N 0 0 375.476 3.066 50 30 GGEARN N#Cc1ccc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2=O)cc1 ZINC000082128152 136173887 /nfs/dbraw/zinc/17/38/87/136173887.db2.gz HSXCCILCEIIKJK-UHFFFAOYSA-N 0 0 375.350 3.306 50 30 GGEARN Cc1ccccc1-c1ncc(CN2CCN(c3ccccc3C#N)C(=O)C2)cn1 ZINC000082137175 136173980 /nfs/dbraw/zinc/17/39/80/136173980.db2.gz WZEWQDMXKRPPRF-UHFFFAOYSA-N 0 0 383.455 3.173 50 30 GGEARN Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)n1 ZINC000091595477 136176639 /nfs/dbraw/zinc/17/66/39/136176639.db2.gz FPQBCVGOFTUUPP-UHFFFAOYSA-N 0 0 375.476 3.066 50 30 GGEARN CC(C)c1ccc(C#N)c(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)n1 ZINC000091594233 136176728 /nfs/dbraw/zinc/17/67/28/136176728.db2.gz XWVUZKPILKSQTH-LJQANCHMSA-N 0 0 396.535 3.465 50 30 GGEARN Cc1cc(C#N)c(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)nc1C ZINC000091931382 136177463 /nfs/dbraw/zinc/17/74/63/136177463.db2.gz XCLRODVAHOPSDK-UHFFFAOYSA-N 0 0 389.503 3.374 50 30 GGEARN CCCCc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095478021 136179479 /nfs/dbraw/zinc/17/94/79/136179479.db2.gz KWDVHQRFXQVJQX-UHFFFAOYSA-N 0 0 398.551 3.452 50 30 GGEARN C[C@H]1Cc2cc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)ccc2O1 ZINC000095502196 136179867 /nfs/dbraw/zinc/17/98/67/136179867.db2.gz XVJGBMRQTMFYPN-AWEZNQCLSA-N 0 0 377.448 3.067 50 30 GGEARN N#Cc1cccc(N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)n1 ZINC000095502626 136179939 /nfs/dbraw/zinc/17/99/39/136179939.db2.gz GMJSWFSTDOEQHO-UHFFFAOYSA-N 0 0 376.460 3.237 50 30 GGEARN N#Cc1ccnc(N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1 ZINC000095508095 136180361 /nfs/dbraw/zinc/18/03/61/136180361.db2.gz VKZWOQSBJTWCTF-UHFFFAOYSA-N 0 0 376.460 3.237 50 30 GGEARN Cc1nc(N2CCC(NC(=O)c3ccc(C#N)cc3)CC2)cc(C(F)(F)F)n1 ZINC000169772443 136198598 /nfs/dbraw/zinc/19/85/98/136198598.db2.gz NTIDCYFAXQGTSR-UHFFFAOYSA-N 0 0 389.381 3.074 50 30 GGEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C ZINC000257357247 209079866 /nfs/dbraw/zinc/07/98/66/209079866.db2.gz MVSNUOQYIMBCLK-LEWMOIJNSA-N 0 0 390.520 3.412 50 30 GGEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)[C@H](C[C@H]5O[C@]54C(C)=O)[C@@H]3CC[C@H]2C1 ZINC000257347461 209081109 /nfs/dbraw/zinc/08/11/09/209081109.db2.gz IKTIOUOCDGDFJO-GJTQDZCZSA-N 0 0 388.504 3.476 50 30 GGEARN CCOC(=O)c1cc(I)cc(C#N)c1Br ZINC000263624338 209083028 /nfs/dbraw/zinc/08/30/28/209083028.db2.gz PLHXDCQJAZGGGN-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccccc3)C2=O)cc1 ZINC000100331457 533996042 /nfs/dbraw/zinc/99/60/42/533996042.db2.gz HSUQUSVZOCYHFB-NEIHUHTASA-N 0 0 396.472 3.009 50 30 GGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000005271119 534328167 /nfs/dbraw/zinc/32/81/67/534328167.db2.gz KYSRLDWLRLKZNG-BPNFLLTHSA-N 0 0 392.546 3.258 50 30 GGEARN C#CCN1C(=O)S/C(=C\c2cc(Br)c(O)c(OCC)c2)C1=O ZINC000015010946 518264128 /nfs/dbraw/zinc/26/41/28/518264128.db2.gz ANLYVKGMFZKEJT-WQLSENKSSA-N 0 0 382.235 3.223 50 30 GGEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2)c2cccc(C)c21 ZINC000032074331 518266857 /nfs/dbraw/zinc/26/68/57/518266857.db2.gz IMXMAVVHPBMZDZ-QHCPKHFHSA-N 0 0 382.423 3.438 50 30 GGEARN C#CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1 ZINC000019794414 518325390 /nfs/dbraw/zinc/32/53/90/518325390.db2.gz PJQJSXKQFSRJDL-FQEVSTJZSA-N 0 0 385.419 3.440 50 30 GGEARN C#CCOc1ccc([C@H]2CC(=O)Nc3nc(N4CCOCC4)sc32)cc1OC ZINC000036360201 518331142 /nfs/dbraw/zinc/33/11/42/518331142.db2.gz PCBBOXPSSNCTBF-CQSZACIVSA-N 0 0 399.472 3.124 50 30 GGEARN C#CCOc1cccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2ncccn2)c1 ZINC000020721527 518333687 /nfs/dbraw/zinc/33/36/87/518333687.db2.gz HUHLOQORDOCNAU-GOSISDBHSA-N 0 0 391.456 3.407 50 30 GGEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000101035722 518342124 /nfs/dbraw/zinc/34/21/24/518342124.db2.gz ILDUKOYTXGBTKU-VXPUYCOJSA-N 0 0 397.412 3.003 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000100909861 518342430 /nfs/dbraw/zinc/34/24/30/518342430.db2.gz FLIUNWKKPQPMSN-VXPUYCOJSA-N 0 0 381.413 3.384 50 30 GGEARN C#CCn1c2ccc(CC)cc2s/c1=N\C(=O)c1cccc(S(C)(=O)=O)c1 ZINC000101041932 518343716 /nfs/dbraw/zinc/34/37/16/518343716.db2.gz HPZAUYRCPQEUPI-MRCUWXFGSA-N 0 0 398.509 3.043 50 30 GGEARN C#CCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100875431 518344587 /nfs/dbraw/zinc/34/45/87/518344587.db2.gz UZIDHLHXLZFDDA-VXPUYCOJSA-N 0 0 397.412 3.003 50 30 GGEARN C(=N/OCc1nc2c3cnn(Cc4ccccc4)c3ncn2n1)\c1ccccc1 ZINC000002372414 518378896 /nfs/dbraw/zinc/37/88/96/518378896.db2.gz SGMKHCLKOIELSQ-BHGWPJFGSA-N 0 0 383.415 3.073 50 30 GGEARN CC(=CC(=O)c1ccccc1)NC1=C[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2OC1=O ZINC000004649900 518412244 /nfs/dbraw/zinc/41/22/44/518412244.db2.gz CKIORPGRHHWPOI-ZXABKZMHSA-N 0 0 391.423 3.286 50 30 GGEARN CC(=CC(=O)c1ccccc1)NC1=C[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2OC1=O ZINC000101153134 518412786 /nfs/dbraw/zinc/41/27/86/518412786.db2.gz CKIORPGRHHWPOI-HLLCIPSMSA-N 0 0 391.423 3.286 50 30 GGEARN CC(=[NH+]CCO)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000100104472 518448331 /nfs/dbraw/zinc/44/83/31/518448331.db2.gz YTFXOQZTBUFMHP-BKUYFWCQSA-N 0 0 378.457 3.244 50 30 GGEARN C/C(=N\OCc1nc2c3cnn(Cc4ccccc4)c3ncn2n1)c1ccccc1 ZINC000005111977 518472364 /nfs/dbraw/zinc/47/23/64/518472364.db2.gz SSJJMRZHOZDWEU-JVWAILMASA-N 0 0 397.442 3.463 50 30 GGEARN Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC[C@H](C#N)C3)csc2C1 ZINC000426640344 534362463 /nfs/dbraw/zinc/36/24/63/534362463.db2.gz DKGHTSXLBPNMOO-OAHLLOKOSA-N 0 0 384.505 3.287 50 30 GGEARN C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)C(C)C)cc32)CC1 ZINC000036357043 518605015 /nfs/dbraw/zinc/60/50/15/518605015.db2.gz FMUSRWZWTUQGOV-HXUWFJFHSA-N 0 0 398.507 3.082 50 30 GGEARN C=C(C)C[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(Br)cc32)CC1 ZINC000020735435 518605239 /nfs/dbraw/zinc/60/52/39/518605239.db2.gz HBIDOVKRUCDGAS-QGZVFWFLSA-N 0 0 392.297 3.250 50 30 GGEARN C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(C)cc(=O)c2O)cc1OC ZINC000096116325 518614824 /nfs/dbraw/zinc/61/48/24/518614824.db2.gz WMNJAKAXXVTXIV-HNNXBMFYSA-N 0 0 388.416 3.312 50 30 biogenic GGEARN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(C)cc(=O)c2O)cc1OC ZINC000096116326 518615457 /nfs/dbraw/zinc/61/54/57/518615457.db2.gz WMNJAKAXXVTXIV-OAHLLOKOSA-N 0 0 388.416 3.312 50 30 biogenic GGEARN C=CCC1(CC=C)CCCN1C(=O)c1cn(C[C@@H]2COc3ccccc3O2)nn1 ZINC000014959386 518690297 /nfs/dbraw/zinc/69/02/97/518690297.db2.gz YTTOHEVOUJAPAP-QGZVFWFLSA-N 0 0 394.475 3.245 50 30 GGEARN C=CCCC(=O)NCc1cc(NC(=O)c2ccccc2OC)cc(C(=O)OC)c1 ZINC000014881685 518694873 /nfs/dbraw/zinc/69/48/73/518694873.db2.gz SDTJRRTTZIFZIC-UHFFFAOYSA-N 0 0 396.443 3.317 50 30 GGEARN C=CCN(Cc1ccccc1OC)C(=O)[C@@H](C)n1cnc2ccccc2c1=O ZINC000055371482 518787905 /nfs/dbraw/zinc/78/79/05/518787905.db2.gz YGEDONQXCOLUQX-MRXNPFEDSA-N 0 0 377.444 3.181 50 30 GGEARN C=CCN(Cc1nc(-c2cc(F)ccc2F)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000020450195 518796660 /nfs/dbraw/zinc/79/66/60/518796660.db2.gz GVMRSBGEQPKFLN-AWEZNQCLSA-N 0 0 382.432 3.103 50 30 GGEARN C=CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000019893513 518881251 /nfs/dbraw/zinc/88/12/51/518881251.db2.gz GEWDIHZPMUIIFZ-SFQUDFHCSA-N 0 0 385.807 3.321 50 30 GGEARN C=CCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002995211 518885817 /nfs/dbraw/zinc/88/58/17/518885817.db2.gz HXMGNGWTBQVIFS-UHFFFAOYSA-N 0 0 392.908 3.142 50 30 GGEARN C=CCNC(=O)COc1ccccc1-c1noc(-c2ccc(OCC)cc2)n1 ZINC000033325174 518895644 /nfs/dbraw/zinc/89/56/44/518895644.db2.gz OELWRPNPYHZDSJ-UHFFFAOYSA-N 0 0 379.416 3.483 50 30 GGEARN C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C ZINC000007362106 518895796 /nfs/dbraw/zinc/89/57/96/518895796.db2.gz KZTLOCZRFMOEDU-UHFFFAOYSA-N 0 0 388.489 3.094 50 30 GGEARN C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2C)c(OC)c1 ZINC000004551266 518948329 /nfs/dbraw/zinc/94/83/29/518948329.db2.gz SGZLBMXRMPSPHD-HZHRSRAPSA-N 0 0 399.516 3.445 50 30 GGEARN C=CCNC(=S)N/N=C/c1ccc(OCCOc2cccc(OC)c2)cc1 ZINC000006182457 518948659 /nfs/dbraw/zinc/94/86/59/518948659.db2.gz VRYVXYJKOBBEDV-PXLXIMEGSA-N 0 0 385.489 3.137 50 30 GGEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCCCC)c(OC)c1 ZINC000028290308 518972722 /nfs/dbraw/zinc/97/27/22/518972722.db2.gz WJHRWDAQKUUFKX-GOSISDBHSA-N 0 0 390.505 3.396 50 30 GGEARN C=CCS(=O)(=O)N1CC[C@]2(C1)CCCN(Cc1ccc(C(C)C)cc1)C2=O ZINC000012703466 519074091 /nfs/dbraw/zinc/07/40/91/519074091.db2.gz QOPJXAOANQORIC-NRFANRHFSA-N 0 0 390.549 3.140 50 30 GGEARN C=CCc1ccc(OCCOCCn2cnc3ccccc3c2=O)c(OC)c1 ZINC000002863227 519137358 /nfs/dbraw/zinc/13/73/58/519137358.db2.gz VGUINHQZSSPQSR-UHFFFAOYSA-N 0 0 380.444 3.229 50 30 GGEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)NC1CCCC1 ZINC000005106769 519155291 /nfs/dbraw/zinc/15/52/91/519155291.db2.gz IGWRBJBZPHVZMJ-UHFFFAOYSA-N 0 0 382.489 3.215 50 30 GGEARN C=CCn1c(N)c(C(=O)NCc2ccccc2OC)c2nc3ccccc3nc21 ZINC000005429310 519193914 /nfs/dbraw/zinc/19/39/14/519193914.db2.gz ZBANOKGLXMTJDQ-UHFFFAOYSA-N 0 0 387.443 3.291 50 30 GGEARN C=CCn1c(SCC(=O)NC2CCCC2)nc2sc3c(c2c1=O)CCC3 ZINC000003531851 519205789 /nfs/dbraw/zinc/20/57/89/519205789.db2.gz CCWQQXXYTJZMOZ-UHFFFAOYSA-N 0 0 389.546 3.284 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O ZINC000000907748 519208226 /nfs/dbraw/zinc/20/82/26/519208226.db2.gz XPLIJLYVNMBJSO-UHFFFAOYSA-N 0 0 389.502 3.262 50 30 GGEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccccn1 ZINC000002654698 519209276 /nfs/dbraw/zinc/20/92/76/519209276.db2.gz LCQLMAPJGKWUQM-OAHLLOKOSA-N 0 0 379.489 3.496 50 30 GGEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccccn1 ZINC000017078095 519229100 /nfs/dbraw/zinc/22/91/00/519229100.db2.gz TTYYZBAAXSUUQK-UHFFFAOYSA-N 0 0 382.474 3.190 50 30 GGEARN C=CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2)nnc1-c1ccncc1 ZINC000005050367 519231785 /nfs/dbraw/zinc/23/17/85/519231785.db2.gz IZEPSEFNOBZOIV-UHFFFAOYSA-N 0 0 393.472 3.460 50 30 GGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cccnc1 ZINC000009304406 519251997 /nfs/dbraw/zinc/25/19/97/519251997.db2.gz RTIYFQGNXSCIAH-LBPRGKRZSA-N 0 0 386.506 3.410 50 30 GGEARN C=CCn1c2sc3c(c2c2nc(-c4ccco4)nn2c1=O)CC(C)(C)OC3 ZINC000013720730 519273218 /nfs/dbraw/zinc/27/32/18/519273218.db2.gz MEQQOMZUHUWOSC-UHFFFAOYSA-N 0 0 382.445 3.403 50 30 GGEARN C=CCn1ccc2c(OCC(=O)Nc3ccc(C(C)=O)cc3)cccc2c1=O ZINC000004584241 519282546 /nfs/dbraw/zinc/28/25/46/519282546.db2.gz DSBRGEFDXAYLBG-UHFFFAOYSA-N 0 0 376.412 3.408 50 30 GGEARN CC#CCN(Cc1ccco1)C(=O)[C@H]1CCC(=O)N(Cc2ccccc2F)C1 ZINC000014949083 519337723 /nfs/dbraw/zinc/33/77/23/519337723.db2.gz DWZNWUUGDDXJNK-SFHVURJKSA-N 0 0 382.435 3.209 50 30 GGEARN CC(=O)C=C(C)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 ZINC000100758619 519353777 /nfs/dbraw/zinc/35/37/77/519353777.db2.gz GITAXJVALWKUEC-CNCHJIQNSA-N 0 0 375.472 3.478 50 30 biogenic GGEARN CC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019321553 519366417 /nfs/dbraw/zinc/36/64/17/519366417.db2.gz KRRJQHPTJDECOC-RTBURBONSA-N 0 0 382.376 3.299 50 30 GGEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000101302398 519571764 /nfs/dbraw/zinc/57/17/64/519571764.db2.gz NCJMZROTOYPMFB-UOOAFGRTSA-N 0 0 394.562 3.458 50 30 GGEARN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000101302403 519572705 /nfs/dbraw/zinc/57/27/05/519572705.db2.gz NCJMZROTOYPMFB-NNGLLJABSA-N 0 0 394.562 3.458 50 30 GGEARN CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)C#Cc2ccccc2)CC1 ZINC000012373201 519609849 /nfs/dbraw/zinc/60/98/49/519609849.db2.gz XYPVIIRGGAAXMT-UHFFFAOYSA-N 0 0 378.476 3.083 50 30 GGEARN CC(C)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100154767 519718694 /nfs/dbraw/zinc/71/86/94/519718694.db2.gz GMFOKLRSJKJOJQ-UHFFFAOYSA-N 0 0 396.487 3.273 50 30 GGEARN CC(C)c1nc(C#N)c(N=NCc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)o1 ZINC000006754589 519858230 /nfs/dbraw/zinc/85/82/30/519858230.db2.gz MSBSFZCWKICCOW-UFFVCSGVSA-N 0 0 399.432 3.023 50 30 GGEARN CCCCCCCN1C(=O)C[C@@H](C(N)=O)S/C1=N\c1ccc(OC)cc1 ZINC000097959684 520051256 /nfs/dbraw/zinc/05/12/56/520051256.db2.gz KOHICFWDDLAQNQ-XOMICKMZSA-N 0 0 377.510 3.473 50 30 GGEARN CCCCCCCn1c(-c2ccccc2)cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000097993314 520070733 /nfs/dbraw/zinc/07/07/33/520070733.db2.gz XCKJINFLIOZPDX-UHFFFAOYSA-N 0 0 393.491 3.324 50 30 GGEARN CC/C(Cl)=N\OC(=O)N(C)c1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1 ZINC000100157218 520185050 /nfs/dbraw/zinc/18/50/50/520185050.db2.gz MDTYFCDFLGRRFZ-HXJASHHUSA-N 0 0 396.749 3.145 50 30 GGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1 ZINC000013004481 520328043 /nfs/dbraw/zinc/32/80/43/520328043.db2.gz GHCMGJGCVZRRQM-LJQANCHMSA-N 0 0 396.443 3.095 50 30 GGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1 ZINC000017992648 520329291 /nfs/dbraw/zinc/32/92/91/520329291.db2.gz GHCMGJGCVZRRQM-IBGZPJMESA-N 0 0 396.443 3.095 50 30 GGEARN CCOC(=O)C(=CN(C)C)NC=C(C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000004002918 520392695 /nfs/dbraw/zinc/39/26/95/520392695.db2.gz WWBFFUUSFWDNII-SILNSSARSA-N 0 0 392.455 3.192 50 30 GGEARN CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000013496569 520395538 /nfs/dbraw/zinc/39/55/38/520395538.db2.gz IMVCADNWVXAQDC-CAPFRKAQSA-N 0 0 382.449 3.052 50 30 GGEARN CCOC(=O)C(C(=O)OCC)c1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000097439014 520408699 /nfs/dbraw/zinc/40/86/99/520408699.db2.gz IXFGCRRBFPSCTO-UHFFFAOYSA-N 0 0 376.224 3.472 50 30 GGEARN CCO[C@@](F)(C(F)(F)F)C(F)(F)O[C@@](F)(CC(F)(F)F)C1=NCCN1 ZINC000097949680 520455693 /nfs/dbraw/zinc/45/56/93/520455693.db2.gz GJAJOZGKSUZEQO-CBAPKCEASA-N 0 0 394.209 3.480 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C ZINC000033936395 520502498 /nfs/dbraw/zinc/50/24/98/520502498.db2.gz WPPMTBIZQLKTPS-OMWUSAIZSA-N 0 0 397.471 3.171 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 ZINC000033936418 520503424 /nfs/dbraw/zinc/50/34/24/520503424.db2.gz WXSWVWBOGLUHQR-XVSDVWIESA-N 0 0 397.471 3.171 50 30 GGEARN CCOc1cc(/C=N/N=C2/NC(=O)CS2)ccc1OCc1ccc(F)cc1 ZINC000001216455 520639013 /nfs/dbraw/zinc/63/90/13/520639013.db2.gz CKMIJCIOMXXYQA-UFFVCSGVSA-N 0 0 387.436 3.356 50 30 GGEARN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccccc1F ZINC000004422739 520641825 /nfs/dbraw/zinc/64/18/25/520641825.db2.gz RVWXVPVXQBIBBF-SSDVNMTOSA-N 0 0 397.410 3.036 50 30 GGEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OCC#N ZINC000033958465 520642675 /nfs/dbraw/zinc/64/26/75/520642675.db2.gz JWJFBRBHALCGPM-FSJBWODESA-N 0 0 379.420 3.155 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000020028847 520795525 /nfs/dbraw/zinc/79/55/25/520795525.db2.gz JGXCGAVHQSRQJC-HXUWFJFHSA-N 0 0 398.478 3.289 50 30 GGEARN CCOC(=O)COc1ccccc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000005325607 520806949 /nfs/dbraw/zinc/80/69/49/520806949.db2.gz QGUSDNLYZPYSBA-UDWIEESQSA-N 0 0 382.445 3.058 50 30 GGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770238 520823409 /nfs/dbraw/zinc/82/34/09/520823409.db2.gz UKVXRONDAJVAQF-YCRPNKLZSA-N 0 0 396.487 3.408 50 30 biogenic GGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001061871 520824912 /nfs/dbraw/zinc/82/49/12/520824912.db2.gz LEKZNWYPEKHOLT-OXQOHEQNSA-N 0 0 396.487 3.408 50 30 biogenic GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2F)cc1 ZINC000102856864 520843044 /nfs/dbraw/zinc/84/30/44/520843044.db2.gz GSYRCFFVCOLRAU-WOOAAIBNSA-N 0 0 399.418 3.293 50 30 GGEARN CCOc1ccc(N=C2NC(=O)C[C@H](C(=O)Nc3ccc(OCC)cc3)N2)cc1 ZINC000016996477 520858215 /nfs/dbraw/zinc/85/82/15/520858215.db2.gz MUZKWLGICAKXDR-GOSISDBHSA-N 0 0 396.447 3.429 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(O)c2)cc1 ZINC000017991790 520877915 /nfs/dbraw/zinc/87/79/15/520877915.db2.gz ILQDIOHUGTWKJN-IBGZPJMESA-N 0 0 397.427 3.016 50 30 GGEARN CCCCOc1cccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000002110689 520898124 /nfs/dbraw/zinc/89/81/24/520898124.db2.gz LIRZZQZGPDARQP-XSFVSMFZSA-N 0 0 389.477 3.136 50 30 GGEARN CCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013800257 520967278 /nfs/dbraw/zinc/96/72/78/520967278.db2.gz PUODOJOAJNIYBC-YOPNLDQXSA-N 0 0 398.444 3.459 50 30 GGEARN CCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000005059424 520967475 /nfs/dbraw/zinc/96/74/75/520967475.db2.gz OHGWCVXXSSYFTJ-YOPNLDQXSA-N 0 0 398.444 3.459 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccccc1F ZINC000014944757 521089520 /nfs/dbraw/zinc/08/95/20/521089520.db2.gz IDCLMHRSHQOAAB-JZKQVHKSSA-N 0 0 397.402 3.212 50 30 GGEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(C(=O)OC)cc1)C2=O ZINC000013569696 521216882 /nfs/dbraw/zinc/21/68/82/521216882.db2.gz YGOZFZNWYQVBBT-JFENUBAZSA-N 0 0 396.395 3.420 50 30 GGEARN CCOc1cccc(/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1O ZINC000017076993 521317664 /nfs/dbraw/zinc/31/76/64/521317664.db2.gz QMDOJDGIXXGDJZ-MOSHPQCFSA-N 0 0 376.478 3.401 50 30 GGEARN CCOC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(\C)Cl)cc1)C(F)(F)F ZINC000100681988 521349442 /nfs/dbraw/zinc/34/94/42/521349442.db2.gz KMDSPZIRLHLQBI-UMXKZIAQSA-N 0 0 396.749 3.145 50 30 GGEARN CCOC(=O)c1ccc(-c2ccc(/C=N\NS(=O)(=O)c3ccccc3)o2)cc1 ZINC000017081457 521458989 /nfs/dbraw/zinc/45/89/89/521458989.db2.gz RTIFFZQKEVPVNE-STZFKDTASA-N 0 0 398.440 3.436 50 30 GGEARN CCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2cc(Br)ccc21 ZINC000004555020 521530871 /nfs/dbraw/zinc/53/08/71/521530871.db2.gz XSAHDRPUTVTXEY-IPLHWJFFSA-N 0 0 390.233 3.269 50 30 GGEARN CCN1CC2(CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)CC2)OC1=O ZINC000077470690 521544753 /nfs/dbraw/zinc/54/47/53/521544753.db2.gz GYIOWWVXNRWQTN-UHFFFAOYSA-N 0 0 382.460 3.027 50 30 GGEARN CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(Cl)c3Cl)[C@]21C#N ZINC000019857700 521638127 /nfs/dbraw/zinc/63/81/27/521638127.db2.gz JVADAEPYKLFVFA-NUEKZKHPSA-N 0 0 379.247 3.208 50 30 GGEARN COc1c2c(cc3c1C=C(C(=O)c1ccc([N+](=O)[O-])cc1)N(C)CC3)OCO2 ZINC000040313371 521885646 /nfs/dbraw/zinc/88/56/46/521885646.db2.gz OSDDFPVZXWKIOG-UHFFFAOYSA-N 0 0 382.372 3.044 50 30 biogenic GGEARN COc1cc(/C(C)=N\NS(=O)(=O)c2ccc(CC(C)C)cc2)ccc1O ZINC000017077004 521923453 /nfs/dbraw/zinc/92/34/53/521923453.db2.gz BSFXCBQDBZRINP-ZHZULCJRSA-N 0 0 376.478 3.302 50 30 GGEARN COc1cc(/C=C/C(=O)/C=C/c2cc3c(c(OC)c2)OCO3)cc2c1OCO2 ZINC000096335769 521925250 /nfs/dbraw/zinc/92/52/50/521925250.db2.gz ANMSMNWTKOXGBL-GGWOSOGESA-N 0 0 382.368 3.457 50 30 GGEARN COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000013423879 521940071 /nfs/dbraw/zinc/94/00/71/521940071.db2.gz STANNINUXFZXMK-HZSHHLKBSA-N 0 0 397.456 3.063 50 30 GGEARN COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000100279947 521940365 /nfs/dbraw/zinc/94/03/65/521940365.db2.gz STANNINUXFZXMK-UMIVRTMYSA-N 0 0 397.456 3.063 50 30 GGEARN COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)cc(Br)c1O ZINC000000952568 521999686 /nfs/dbraw/zinc/99/96/86/521999686.db2.gz XLDHNIKGZWITSU-WOJGMQOQSA-N 0 0 398.278 3.155 50 30 GGEARN COc1cc(/C=N\N2CCN(c3ccccc3)CC2)cc(Br)c1O ZINC000019835493 522004322 /nfs/dbraw/zinc/00/43/22/522004322.db2.gz XKAVAODDDAYQIL-MOSHPQCFSA-N 0 0 390.281 3.319 50 30 GGEARN COc1cc(/C=N/n2nnnc2N)ccc1OCc1ccc(Cl)cc1Cl ZINC000000647441 522005416 /nfs/dbraw/zinc/00/54/16/522005416.db2.gz MMNKRGOIZMAMBY-DNTJNYDQSA-N 0 0 393.234 3.032 50 30 GGEARN COc1cc(/C=N/n2nnnc2N)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000005111304 522005804 /nfs/dbraw/zinc/00/58/04/522005804.db2.gz VJYPXAAWJAYELD-DNTJNYDQSA-N 0 0 393.234 3.032 50 30 GGEARN COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002238306 522631868 /nfs/dbraw/zinc/63/18/68/522631868.db2.gz AGLSSNILSSDGRE-HOTGVXAUSA-N 0 0 382.464 3.195 50 30 GGEARN CCc1nnc(NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)s1 ZINC000020213857 522721055 /nfs/dbraw/zinc/72/10/55/522721055.db2.gz WBHROUIFTFXREM-UHFFFAOYSA-N 0 0 379.917 3.160 50 30 GGEARN COc1cc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc(OC)c1OC ZINC000100209245 522961405 /nfs/dbraw/zinc/96/14/05/522961405.db2.gz CVELJSGQGXEWKY-CQSZACIVSA-N 0 0 394.379 3.076 50 30 GGEARN COc1ccc(-c2csc(C3=C(N)N(Cc4ccco4)CC3=O)n2)cc1OC ZINC000013548954 523162970 /nfs/dbraw/zinc/16/29/70/523162970.db2.gz OLYXRFMWNZDJBN-UHFFFAOYSA-N 0 0 397.456 3.133 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)cc1 ZINC000102804947 523270982 /nfs/dbraw/zinc/27/09/82/523270982.db2.gz RNZQFEGFCMCVRQ-GHNGSUTGSA-N 0 0 385.416 3.055 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000102874686 523273658 /nfs/dbraw/zinc/27/36/58/523273658.db2.gz RZRDXWSCDCRLRB-WOOAAIBNSA-N 0 0 381.428 3.153 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)cc1 ZINC000102880109 523273951 /nfs/dbraw/zinc/27/39/51/523273951.db2.gz VAMWMSQGWGIEAG-IBOXJLQUSA-N 0 0 375.808 3.391 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1 ZINC000102878561 523274092 /nfs/dbraw/zinc/27/40/92/523274092.db2.gz GEEJPZFRBDQJDH-UYTDBDHRSA-N 0 0 375.421 3.345 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000102874684 523274514 /nfs/dbraw/zinc/27/45/14/523274514.db2.gz RZRDXWSCDCRLRB-LFVOPCPISA-N 0 0 381.428 3.153 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 ZINC000102881384 523275693 /nfs/dbraw/zinc/27/56/93/523275693.db2.gz WAYHKHITUJVNGF-YDJIHCHBSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)cc1 ZINC000013003377 523277371 /nfs/dbraw/zinc/27/73/71/523277371.db2.gz MDCXLTQNSNBQQH-SFHVURJKSA-N 0 0 385.416 3.211 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1 ZINC000102712062 523277864 /nfs/dbraw/zinc/27/78/64/523277864.db2.gz LETOHCPMIHYSTN-HVESIFNPSA-N 0 0 387.457 3.215 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1 ZINC000017885209 523281028 /nfs/dbraw/zinc/28/10/28/523281028.db2.gz AOHIHRIWDXIRCH-IBGZPJMESA-N 0 0 396.443 3.013 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F ZINC000006785971 523281171 /nfs/dbraw/zinc/28/11/71/523281171.db2.gz MXYLFNUCMOUCAW-LJQANCHMSA-N 0 0 399.418 3.449 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000006785947 523281206 /nfs/dbraw/zinc/28/12/06/523281206.db2.gz BXNCUINUNKITPE-LJQANCHMSA-N 0 0 399.418 3.449 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(OC)c1 ZINC000005014459 523282221 /nfs/dbraw/zinc/28/22/21/523282221.db2.gz IXPWUWLWQNSJHZ-IBGZPJMESA-N 0 0 381.428 3.310 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(O)cc1 ZINC000006621534 523283623 /nfs/dbraw/zinc/28/36/23/523283623.db2.gz MBOMPKGQVGZXQS-LJQANCHMSA-N 0 0 397.427 3.016 50 30 GGEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+](C)C)C2=O)c(OC)c1OC ZINC000020611239 523422579 /nfs/dbraw/zinc/42/25/79/523422579.db2.gz FVCYGJFLPNRGJI-YVLHZVERSA-N 0 0 385.416 3.096 50 30 biogenic GGEARN COc1ccc(/C=N/N=C2\SCC(=O)N2Cc2ccc(F)cc2)cc1OC ZINC000013582802 523442048 /nfs/dbraw/zinc/44/20/48/523442048.db2.gz HIJMSYRWDRFDJR-QLBZYLJCSA-N 0 0 387.436 3.308 50 30 GGEARN COc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1 ZINC000004474094 523449965 /nfs/dbraw/zinc/44/99/65/523449965.db2.gz DIXCVMDZRGHCCK-CIAFOILYSA-N 0 0 381.415 3.275 50 30 GGEARN COc1ccc(C(=O)C=CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000006552751 523535167 /nfs/dbraw/zinc/53/51/67/523535167.db2.gz SOQGZNZDHSBZQN-OUKQBFOZSA-N 0 0 393.443 3.310 50 30 GGEARN COc1ccc(C(=O)C2=Cc3c(cc4c(c3OC)OCO4)CCN2C)cc1OC ZINC000040309087 523572856 /nfs/dbraw/zinc/57/28/56/523572856.db2.gz NFCFOZYWIBLGTQ-UHFFFAOYSA-N 0 0 397.427 3.153 50 30 biogenic GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(Br)cc2)cc1 ZINC000017138571 523573359 /nfs/dbraw/zinc/57/33/59/523573359.db2.gz MVIKQGOVRUSCMS-OAHLLOKOSA-N 0 0 388.217 3.324 50 30 GGEARN COC(=O)[C@@H]1C(=O)C(=CNc2ccc(Br)cc2)C(=O)CC1(C)C ZINC000100678030 523659292 /nfs/dbraw/zinc/65/92/92/523659292.db2.gz KJMQQTCILHADTG-UQTJOTSZSA-N 0 0 380.238 3.102 50 30 GGEARN CN=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100567266 523669299 /nfs/dbraw/zinc/66/92/99/523669299.db2.gz IMCDEVNHOSQKQR-INIZCTEOSA-N 0 0 387.436 3.107 50 30 GGEARN CN=C(Nc1ccccc1OC)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000095531867 523671551 /nfs/dbraw/zinc/67/15/51/523671551.db2.gz KCRYKOFNLWQNSA-INIZCTEOSA-N 0 0 387.436 3.107 50 30 GGEARN CCn1nccc1[C@H]1C(C(=O)c2cccs2)C(C(F)(F)F)=Nc2ncnn21 ZINC000020606476 523746759 /nfs/dbraw/zinc/74/67/59/523746759.db2.gz MDPAQGCLYGMUCH-LBPRGKRZSA-N 0 0 394.382 3.270 50 30 GGEARN CN(/N=C/c1cccc(O)c1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000006625584 523769274 /nfs/dbraw/zinc/76/92/74/523769274.db2.gz ZFBPKHMHVUXULD-CJLVFECKSA-N 0 0 395.511 3.028 50 30 GGEARN CN(/N=C/c1cccs1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000006178474 523772268 /nfs/dbraw/zinc/77/22/68/523772268.db2.gz QJRMKLQCYQFPNI-HMMYKYKNSA-N 0 0 385.541 3.384 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Cl)c1 ZINC000102798328 523788608 /nfs/dbraw/zinc/78/86/08/523788608.db2.gz FYYJXVFACDTAFA-IBOXJLQUSA-N 0 0 375.808 3.310 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000102701888 523791190 /nfs/dbraw/zinc/79/11/90/523791190.db2.gz RLYZDDHIFRMZPB-IDTYTIONSA-N 0 0 377.849 3.470 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000013004939 523791854 /nfs/dbraw/zinc/79/18/54/523791854.db2.gz ZDTLNXACDMGEGL-IBGZPJMESA-N 0 0 381.428 3.228 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2[nH]ccc2c1 ZINC000032093054 523968788 /nfs/dbraw/zinc/96/87/88/523968788.db2.gz DSQCHWIUNKLEIT-FQEVSTJZSA-N 0 0 380.444 3.325 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2[nH]ccc2c1 ZINC000032093052 523968804 /nfs/dbraw/zinc/96/88/04/523968804.db2.gz DSQCHWIUNKLEIT-HXUWFJFHSA-N 0 0 380.444 3.325 50 30 GGEARN CCc1ccc(S(=O)(=O)N/N=C\c2ccc(N(CC)CC)cc2O)cc1 ZINC000017076819 524012040 /nfs/dbraw/zinc/01/20/40/524012040.db2.gz JJXNODGUQUOUDS-ZHZULCJRSA-N 0 0 375.494 3.113 50 30 GGEARN COc1ccc(CN2C(=O)CS/C2=N/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000100359169 524019171 /nfs/dbraw/zinc/01/91/71/524019171.db2.gz OEVRPTQZGRIXMC-KYPJYIKXSA-N 0 0 399.472 3.178 50 30 GGEARN COc1ccc(Cc2nc(NC(=O)Cc3csc(-n4cccc4)n3)n[nH]2)cc1 ZINC000095474955 524162314 /nfs/dbraw/zinc/16/23/14/524162314.db2.gz YVCZOPUBECBJPK-UHFFFAOYSA-N 0 0 394.460 3.482 50 30 GGEARN COc1ccccc1/C=C/C(=O)c1cc(OC)c(OC)cc1CCNC(C)=O ZINC000004042037 524316308 /nfs/dbraw/zinc/31/63/08/524316308.db2.gz PSSLXUWIXWNUIT-MDZDMXLPSA-N 0 0 383.444 3.287 50 30 biogenic GGEARN COc1ccccc1/N=C1\S[C@@H](C(=O)NCCc2ccccc2)CC(=O)N1C ZINC000004576907 524328035 /nfs/dbraw/zinc/32/80/35/524328035.db2.gz YXSVXZLEPYLNQE-GLEDVZQVSA-N 0 0 397.500 3.006 50 30 GGEARN COc1ccccc1CC(=N)NOC(=O)COc1cc(C)c(Cl)c(C)c1 ZINC000004590511 524368079 /nfs/dbraw/zinc/36/80/79/524368079.db2.gz MMAXKZLLHCILII-UHFFFAOYSA-N 0 0 376.840 3.402 50 30 GGEARN COc1ccc(N=NCCCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000004551517 524380897 /nfs/dbraw/zinc/38/08/97/524380897.db2.gz LALJDZZLPKJNOH-KEBDBYFISA-N 0 0 382.376 3.078 50 30 GGEARN COc1ccccc1N1C(=O)[C@@H](C)S/C1=N\S(=O)(=O)c1ccccc1C ZINC000013843609 524534943 /nfs/dbraw/zinc/53/49/43/524534943.db2.gz PLUKKJNHFDVWBU-LTFJSZEESA-N 0 0 390.486 3.217 50 30 GGEARN COc1ccccc1N1C(=O)[C@H](C)S/C1=N\S(=O)(=O)c1ccccc1C ZINC000013843612 524536158 /nfs/dbraw/zinc/53/61/58/524536158.db2.gz PLUKKJNHFDVWBU-UNQMGURYSA-N 0 0 390.486 3.217 50 30 GGEARN Cc1csc(CCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)n1 ZINC000218550466 534805629 /nfs/dbraw/zinc/80/56/29/534805629.db2.gz XQMVHYBUAIWMCF-UHFFFAOYSA-N 0 0 382.514 3.330 50 30 GGEARN COc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000019770321 524744309 /nfs/dbraw/zinc/74/43/09/524744309.db2.gz VRVRAGGWXCIIEL-QVKFZJNVSA-N 0 0 397.471 3.385 50 30 biogenic GGEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000005445792 524747651 /nfs/dbraw/zinc/74/76/51/524747651.db2.gz BEATVPNQNPHFCV-OXQOHEQNSA-N 0 0 393.439 3.453 50 30 GGEARN COc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000019770320 524801601 /nfs/dbraw/zinc/80/16/01/524801601.db2.gz VRVRAGGWXCIIEL-BTYIYWSLSA-N 0 0 397.471 3.385 50 30 biogenic GGEARN COc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000019770322 524803407 /nfs/dbraw/zinc/80/34/07/524803407.db2.gz VRVRAGGWXCIIEL-VFNWGFHPSA-N 0 0 397.471 3.385 50 30 biogenic GGEARN COc1ccc(O[C@@H](C)C(=O)ONC(=N)c2ccc(Br)cc2)cc1 ZINC000005059551 524980603 /nfs/dbraw/zinc/98/06/03/524980603.db2.gz WIEONCVXNWPTGQ-NSHDSACASA-N 0 0 393.237 3.089 50 30 GGEARN COc1ccc(O[C@H](C)C(=O)ONC(=N)c2ccc(Br)cc2)cc1 ZINC000005059554 524986352 /nfs/dbraw/zinc/98/63/52/524986352.db2.gz WIEONCVXNWPTGQ-LLVKDONJSA-N 0 0 393.237 3.089 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccncc2)no1 ZINC000017887088 525049247 /nfs/dbraw/zinc/04/92/47/525049247.db2.gz UVLJODQGYJOOCO-SFHVURJKSA-N 0 0 375.384 3.469 50 30 GGEARN COc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)cc1OC ZINC000020259217 525068664 /nfs/dbraw/zinc/06/86/64/525068664.db2.gz QCVOGCQZNAACKF-UHFFFAOYSA-N 0 0 396.468 3.435 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102856737 525214565 /nfs/dbraw/zinc/21/45/65/525214565.db2.gz KFUJLKUSMMLATH-SASZOBLLSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000004312421 525224780 /nfs/dbraw/zinc/22/47/80/525224780.db2.gz IBZSPRAHQLSTJF-LJQANCHMSA-N 0 0 390.395 3.462 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000000625816 525225500 /nfs/dbraw/zinc/22/55/00/525225500.db2.gz MWBHGKYASIJVAS-CRAIPNDOSA-N 0 0 383.400 3.046 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(O)cc3)C2)cc1 ZINC000009330686 525232765 /nfs/dbraw/zinc/23/27/65/525232765.db2.gz JPJCHPZHTNZQGJ-BTYIYWSLSA-N 0 0 388.427 3.408 50 30 GGEARN Cc1cc(OCC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc(C)c1Cl ZINC000005094714 525367713 /nfs/dbraw/zinc/36/77/13/525367713.db2.gz IDVBXRLKWBRADK-UHFFFAOYSA-N 0 0 377.784 3.108 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102856982 525383688 /nfs/dbraw/zinc/38/36/88/525383688.db2.gz BRLWPSOOIPYXIC-WOOAAIBNSA-N 0 0 390.395 3.305 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(O)cc3)C2)cc1 ZINC000009330693 525399557 /nfs/dbraw/zinc/39/95/57/525399557.db2.gz JPJCHPZHTNZQGJ-QVKFZJNVSA-N 0 0 388.427 3.408 50 30 GGEARN Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)[C@H](O)c2ccccc2)cc1 ZINC000025781607 525514481 /nfs/dbraw/zinc/51/44/81/525514481.db2.gz VMIVBOXDOYFORI-JBCNATCCSA-N 0 0 380.469 3.411 50 30 GGEARN Cc1cc2c(cc1Br)NC(=O)C2=NNc1ccccc1[N+](=O)[O-] ZINC000012403558 525591863 /nfs/dbraw/zinc/59/18/63/525591863.db2.gz FHWYUEQRMHZLTB-UHFFFAOYSA-N 0 0 375.182 3.434 50 30 GGEARN COc1ccc2cc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)c(=O)n(C)c2c1 ZINC000085879606 525620325 /nfs/dbraw/zinc/62/03/25/525620325.db2.gz KPJGNBHSOCSLAR-OQLLNIDSSA-N 0 0 391.423 3.387 50 30 biogenic GGEARN Cc1c(C)c(=O)oc2cc(OCC(=O)Nc3n[nH]c([C@H]4CCCO4)n3)ccc12 ZINC000095473062 525671914 /nfs/dbraw/zinc/67/19/14/525671914.db2.gz JTUXFSKJSNLEHB-CQSZACIVSA-N 0 0 384.392 3.046 50 30 GGEARN COc1cccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1 ZINC000013786603 525767530 /nfs/dbraw/zinc/76/75/30/525767530.db2.gz KKEDOZSLRSAEMU-UNOMPAQXSA-N 0 0 381.384 3.142 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102541332 525946112 /nfs/dbraw/zinc/94/61/12/525946112.db2.gz KXHPVBMSCFSQEG-YDJIHCHBSA-N 0 0 385.423 3.407 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 ZINC000095170308 526021541 /nfs/dbraw/zinc/02/15/41/526021541.db2.gz RJTSCLVFUNJHSD-IBGZPJMESA-N 0 0 391.427 3.453 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(F)cc2)o1 ZINC000001019886 526023590 /nfs/dbraw/zinc/02/35/90/526023590.db2.gz LKPXPBWWKRCSIH-CRAIPNDOSA-N 0 0 385.391 3.484 50 30 GGEARN C[C@H](C(=O)ONC(=N)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004985962 526187051 /nfs/dbraw/zinc/18/70/51/526187051.db2.gz QPWPTHLQTCAXMZ-JTQLQIEISA-N 0 0 392.209 3.325 50 30 GGEARN COc1cccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000100418335 526197316 /nfs/dbraw/zinc/19/73/16/526197316.db2.gz FQPKTZWQTAJCCH-MAUKXSAKSA-N 0 0 390.439 3.171 50 30 GGEARN COc1cccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000100418338 526198643 /nfs/dbraw/zinc/19/86/43/526198643.db2.gz FQPKTZWQTAJCCH-YJBOKZPZSA-N 0 0 390.439 3.171 50 30 GGEARN Cc1ccc2[nH]c(SCC(=O)Nc3nnc(SCC#N)s3)nc2c1 ZINC000022263766 526255201 /nfs/dbraw/zinc/25/52/01/526255201.db2.gz AXJGQKNOHMICDV-UHFFFAOYSA-N 0 0 376.492 3.069 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc(F)cc1 ZINC000006622472 526269634 /nfs/dbraw/zinc/26/96/34/526269634.db2.gz DUBCBTCHDPNMKB-LJQANCHMSA-N 0 0 389.386 3.394 50 30 GGEARN Cc1nnc(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)s1 ZINC000020427233 526323764 /nfs/dbraw/zinc/32/37/64/526323764.db2.gz JKNBIUIRXYGCIG-UHFFFAOYSA-N 0 0 383.880 3.045 50 30 GGEARN S=C1NNC(=C2N=NC3=C2CCC3)N1N=Cc1ccc(Br)cc1 ZINC000019827506 526389720 /nfs/dbraw/zinc/38/97/20/526389720.db2.gz FMZKGTHGWINMAO-CAOOACKPSA-N 0 0 389.282 3.090 50 30 GGEARN O=C(O/N=C\c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000019798707 526414228 /nfs/dbraw/zinc/41/42/28/526414228.db2.gz KJQPOIXREMMRFF-PXNMLYILSA-N 0 0 394.137 3.456 50 30 GGEARN C=CCN1CC2(CCC1=O)CCN(C(=O)COc1ccccc1Cl)CC2 ZINC000091417008 526414123 /nfs/dbraw/zinc/41/41/23/526414123.db2.gz MOLLIQPWYYOUSJ-UHFFFAOYSA-N 0 0 376.884 3.136 50 30 GGEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccco1 ZINC000002364684 526415686 /nfs/dbraw/zinc/41/56/86/526415686.db2.gz WEWZGSVCEIWOMD-UHFFFAOYSA-N 0 0 385.357 3.190 50 30 GGEARN N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1 ZINC000101527272 526439281 /nfs/dbraw/zinc/43/92/81/526439281.db2.gz SBGYQVWRWHRDTG-IBGZPJMESA-N 0 0 377.419 3.015 50 30 GGEARN N#CCCN1CC[NH+]([C@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000020719896 526460144 /nfs/dbraw/zinc/46/01/44/526460144.db2.gz BELIAYVNPMLCOJ-QFIPXVFZSA-N 0 0 388.471 3.492 50 30 GGEARN N#CN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000013573392 526489761 /nfs/dbraw/zinc/48/97/61/526489761.db2.gz JWYDICDOACHPLZ-HNNXBMFYSA-N 0 0 384.848 3.463 50 30 GGEARN N#CN=C(Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000013573747 526490355 /nfs/dbraw/zinc/49/03/55/526490355.db2.gz XATYPCHNKATCBW-OAHLLOKOSA-N 0 0 384.848 3.463 50 30 GGEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(C)o2)C1=O ZINC000004545112 526518971 /nfs/dbraw/zinc/51/89/71/526518971.db2.gz LACCAEXCQDJNAK-GOSISDBHSA-N 0 0 390.233 3.344 50 30 GGEARN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(COC)cc(=O)c2O)cc1 ZINC000096113847 526662412 /nfs/dbraw/zinc/66/24/12/526662412.db2.gz RDJIJMHRFSGEEF-QGZVFWFLSA-N 0 0 388.416 3.142 50 30 biogenic GGEARN N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000004725381 526808306 /nfs/dbraw/zinc/80/83/06/526808306.db2.gz SESXLFWNQAFDQZ-UHFFFAOYSA-N 0 0 384.175 3.144 50 30 GGEARN O=C(c1ccco1)N1CCC[C@@H](n2ccnc2-c2cc(C#CCO)cs2)C1 ZINC000077470808 526827024 /nfs/dbraw/zinc/82/70/24/526827024.db2.gz KMPXUGAOOORMSB-MRXNPFEDSA-N 0 0 381.457 3.026 50 30 GGEARN O=C(c1ccco1)N1CCC[C@H](n2ccnc2-c2cc(C#CCO)cs2)C1 ZINC000077470807 526829327 /nfs/dbraw/zinc/82/93/27/526829327.db2.gz KMPXUGAOOORMSB-INIZCTEOSA-N 0 0 381.457 3.026 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1 ZINC000097967093 526833070 /nfs/dbraw/zinc/83/30/70/526833070.db2.gz KPQPCBUXDKULRJ-QGZVFWFLSA-N 0 0 394.456 3.008 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(O)cc1 ZINC000018209437 526833184 /nfs/dbraw/zinc/83/31/84/526833184.db2.gz LHHFAGKZQCWCGY-YOEHRIQHSA-N 0 0 385.441 3.211 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(O)cc1 ZINC000017147405 526833431 /nfs/dbraw/zinc/83/34/31/526833431.db2.gz LHHFAGKZQCWCGY-RHSMWYFYSA-N 0 0 385.441 3.211 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(O)cc1 ZINC000017147403 526834186 /nfs/dbraw/zinc/83/41/86/526834186.db2.gz LHHFAGKZQCWCGY-WMLDXEAASA-N 0 0 385.441 3.211 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(O)cc1 ZINC000018120088 526834341 /nfs/dbraw/zinc/83/43/41/526834341.db2.gz LHHFAGKZQCWCGY-PBHICJAKSA-N 0 0 385.441 3.211 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000102934766 526954070 /nfs/dbraw/zinc/95/40/70/526954070.db2.gz JSFYRPVCRIOLJS-VCJOYTQFSA-N 0 0 381.403 3.426 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000102934762 526954488 /nfs/dbraw/zinc/95/44/88/526954488.db2.gz JSFYRPVCRIOLJS-SQMUXHPUSA-N 0 0 381.403 3.426 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1ccc(F)cc1 ZINC000102893915 526954900 /nfs/dbraw/zinc/95/49/00/526954900.db2.gz UFCWSYFXRZXPEL-WOOAAIBNSA-N 0 0 389.386 3.238 50 30 GGEARN O=C1NC(=Cc2ccc(Br)cc2)C(=O)C1=CNCc1ccccc1 ZINC000100650943 527039628 /nfs/dbraw/zinc/03/96/28/527039628.db2.gz IJGYTFDJDWWEMP-QOLBCMIVSA-N 0 0 383.245 3.163 50 30 GGEARN Cn1c2ccccc2c(/C=N/OC(=O)c2ccc(F)cc2)c1N1CCOCC1 ZINC000001389827 527109165 /nfs/dbraw/zinc/10/91/65/527109165.db2.gz WDPAIMDQTHEXQA-OEAKJJBVSA-N 0 0 381.407 3.345 50 30 GGEARN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000100420999 527180369 /nfs/dbraw/zinc/18/03/69/527180369.db2.gz GQQMMIPCMCKSTF-FZMZJTMJSA-N 0 0 384.819 3.408 50 30 GGEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000017077498 527203228 /nfs/dbraw/zinc/20/32/28/527203228.db2.gz UGVBRRIGLILJNU-JMIUGGIZSA-N 0 0 378.816 3.182 50 30 GGEARN O=S1(=O)OC(F)(F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100210166 527316846 /nfs/dbraw/zinc/31/68/46/527316846.db2.gz SIWFNBUDPFBKPU-BYPYZUCNSA-N 0 0 380.106 3.073 50 30 GGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccco1 ZINC000004736418 527347234 /nfs/dbraw/zinc/34/72/34/527347234.db2.gz REZWAUGIRCLOPP-SECBINFHSA-N 0 0 376.467 3.003 50 30 GGEARN CC(=CC(=O)c1ccccc1)NC1=C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2OC1=O ZINC000252596549 527498296 /nfs/dbraw/zinc/49/82/96/527498296.db2.gz CKIORPGRHHWPOI-HJKXYHCXSA-N 0 0 391.423 3.286 50 30 GGEARN Cn1ncc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1C(=O)NCc1ccco1 ZINC000002797945 527563949 /nfs/dbraw/zinc/56/39/49/527563949.db2.gz WLCMMXARDHCQRV-UFWORHAWSA-N 0 0 387.783 3.255 50 30 GGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1 ZINC000001413197 527629605 /nfs/dbraw/zinc/62/96/05/527629605.db2.gz MRAOFNOQOOGCDT-SSGOSMAHSA-N 0 0 383.831 3.310 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccccc1 ZINC000017147448 527671700 /nfs/dbraw/zinc/67/17/00/527671700.db2.gz VNDIWNOQSSYQPR-SFHVURJKSA-N 0 0 377.400 3.145 50 30 GGEARN CCOC(=O)C(C(=O)c1cc(OC)c(OC)c(OC)c1)=C1SCCS1 ZINC000043191016 528547645 /nfs/dbraw/zinc/54/76/45/528547645.db2.gz VZFGWVVDRQDCAO-UHFFFAOYSA-N 0 0 384.475 3.150 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000001817981 528619114 /nfs/dbraw/zinc/61/91/14/528619114.db2.gz CTOJKYJWTQDTCO-OAHLLOKOSA-N 0 0 386.404 3.085 50 30 GGEARN CC(C)Oc1ccc(C(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@@H]2C)cc1 ZINC000082097017 534975859 /nfs/dbraw/zinc/97/58/59/534975859.db2.gz DUIQDTLRYSDMHO-INIZCTEOSA-N 0 0 377.444 3.223 50 30 GGEARN CC(C)(O)CCc1cccc(C(=O)NC2CCN(c3ncccc3C#N)CC2)c1 ZINC000072411722 535294728 /nfs/dbraw/zinc/29/47/28/535294728.db2.gz WKWSBRXPZMFVNN-UHFFFAOYSA-N 0 0 392.503 3.056 50 30 GGEARN CCOc1cc(/C=N/S(=O)(=O)c2cccs2)cc(Br)c1O ZINC000000952572 564181692 /nfs/dbraw/zinc/18/16/92/564181692.db2.gz FFGGYPZYHJSCQO-OVCLIPMQSA-N 0 0 390.280 3.423 50 30 GGEARN CCOc1ccc(Br)cc1[C@H]1C(C(C)=O)C(C)=Nc2ncnn21 ZINC000000959056 564182054 /nfs/dbraw/zinc/18/20/54/564182054.db2.gz BPEKPOGMMBBACM-HNNXBMFYSA-N 0 0 377.242 3.317 50 30 GGEARN CC(O)=C1C(=O)C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1 ZINC000001251930 564185005 /nfs/dbraw/zinc/18/50/05/564185005.db2.gz MGCKCVCOGMSODI-LBPRGKRZSA-N 0 0 379.235 3.395 50 30 GGEARN CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000002692905 564189458 /nfs/dbraw/zinc/18/94/58/564189458.db2.gz DAZYDFWDMLBOEM-UHFFFAOYSA-N 0 0 377.491 3.293 50 30 GGEARN Cc1ccc(S(=O)(=O)O[C@@H](c2ccccc2F)C(F)(F)[N+](=O)[O-])cc1 ZINC000002995969 564192308 /nfs/dbraw/zinc/19/23/08/564192308.db2.gz ALTZTRZPAFHGNQ-AWEZNQCLSA-N 0 0 375.324 3.450 50 30 GGEARN O=c1c(Br)c(N=NCc2ccc(O)cc2)cnn1-c1ccccc1 ZINC000004342134 564202468 /nfs/dbraw/zinc/20/24/68/564202468.db2.gz OWFXRNLBEVRLSB-VXLYETTFSA-N 0 0 385.221 3.147 50 30 GGEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cc2c(cc1Br)OCO2 ZINC000004435818 564203532 /nfs/dbraw/zinc/20/35/32/564203532.db2.gz FAFJPFHCWCJPLQ-SNVBAGLBSA-N 0 0 392.249 3.425 50 30 GGEARN CC1=C(Cl)C(=O)C(C(C)C)=CC1=NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004515001 564203996 /nfs/dbraw/zinc/20/39/96/564203996.db2.gz MTFSJJFKAMWHHQ-NBVRZTHBSA-N 0 0 382.825 3.402 50 30 GGEARN COC(=O)c1ccc(NN=Cc2cc(Br)cc(OC)c2O)cc1 ZINC000004647086 564204960 /nfs/dbraw/zinc/20/49/60/564204960.db2.gz RYFZGZSJDGFGNZ-GIJQJNRQSA-N 0 0 379.210 3.396 50 30 GGEARN Cc1ccc(C(C)(C)C)cc1S[C@@H]1C/C(=N/NC(N)=S)[C@H]2OC[C@@H]1O2 ZINC000004689905 564205134 /nfs/dbraw/zinc/20/51/34/564205134.db2.gz IWSHBYRABQSLRS-DGNYFOHOSA-N 0 0 379.551 3.088 50 30 GGEARN COCc1cc(C)nc(N=NCc2cc(Br)ccc2O)c1C#N ZINC000004750799 564206116 /nfs/dbraw/zinc/20/61/16/564206116.db2.gz VFSAYDSCQRGDJW-UFWORHAWSA-N 0 0 375.226 3.322 50 30 GGEARN COc1ccccc1C=NNc1cnn(-c2ccccc2)c(=O)c1Br ZINC000004749586 564206308 /nfs/dbraw/zinc/20/63/08/564206308.db2.gz ULIDAYKEVFMKHA-RGVLZGJSSA-N 0 0 399.248 3.450 50 30 GGEARN Cc1cc(C)cc(OCC(=O)ONC(=N)c2ccc(Br)cc2)c1 ZINC000004899292 564209796 /nfs/dbraw/zinc/20/97/96/564209796.db2.gz YFPPYKFHXMJKPD-UHFFFAOYSA-N 0 0 377.238 3.308 50 30 GGEARN S=C1N=NC(c2ccccc2)N1N=Cc1ccc(I)o1 ZINC000005102342 564212598 /nfs/dbraw/zinc/21/25/98/564212598.db2.gz YPRRIPMRNOQONQ-OVCLIPMQSA-N 0 0 396.213 3.314 50 30 GGEARN CC(C)CC(=O)O/N=C/c1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1 ZINC000005284499 564214458 /nfs/dbraw/zinc/21/44/58/564214458.db2.gz BJOBPMDVMHKOSF-RGVLZGJSSA-N 0 0 380.853 3.491 50 30 GGEARN Cc1sc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)c(C#N)c1C ZINC000005298880 564214814 /nfs/dbraw/zinc/21/48/14/564214814.db2.gz BJKFUHFEXJUBQP-ZDUSSCGKSA-N 0 0 395.531 3.090 50 30 GGEARN COc1cc(C2N=NC(=S)N2N=Cc2cccs2)cc(OC)c1OC ZINC000005558427 564217489 /nfs/dbraw/zinc/21/74/89/564217489.db2.gz RNPQYUIDFZCYJP-RQZCQDPDSA-N 0 0 376.463 3.203 50 30 GGEARN COc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000005895781 564219401 /nfs/dbraw/zinc/21/94/01/564219401.db2.gz ATNSMTKVEKZTAQ-GZTJUZNOSA-N 0 0 383.267 3.160 50 30 GGEARN C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000005895786 564219747 /nfs/dbraw/zinc/21/97/47/564219747.db2.gz BVGZFCKFSNFNMP-MHWRWJLKSA-N 0 0 398.238 3.060 50 30 GGEARN CN(C)S(=O)(=O)c1csc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000006680225 564226322 /nfs/dbraw/zinc/22/63/22/564226322.db2.gz HJKYSDMDCIKFOV-UHFFFAOYSA-N 0 0 395.531 3.063 50 30 GGEARN CCCOC(=O)CCC(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 ZINC000007262435 564234863 /nfs/dbraw/zinc/23/48/63/564234863.db2.gz HJDVYEACJLXNFL-UHFFFAOYSA-N 0 0 379.507 3.045 50 30 GGEARN N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N ZINC000007461111 564237489 /nfs/dbraw/zinc/23/74/89/564237489.db2.gz FXHYQQCNHVZXRH-UHFFFAOYSA-N 0 0 398.673 3.077 50 30 GGEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C[C@@H]1CCCO1 ZINC000009420968 564252507 /nfs/dbraw/zinc/25/25/07/564252507.db2.gz HXMDKAMUJSTVCW-ZDUSSCGKSA-N 0 0 375.881 3.155 50 30 GGEARN O=C1N/C(=N\N=C\c2ccco2)S[C@H]1Cc1ccc(Br)cc1 ZINC000016739428 564295990 /nfs/dbraw/zinc/29/59/90/564295990.db2.gz UZCLGULHWTXSEK-YRUBURHZSA-N 0 0 378.251 3.206 50 30 GGEARN C=CCN(CCNP(=O)(OCC)OCC)CP(=O)(OCC)OCC ZINC000019996314 564305284 /nfs/dbraw/zinc/30/52/84/564305284.db2.gz PPVHVUWTLKMJPR-UHFFFAOYSA-N 0 0 386.366 3.469 50 30 GGEARN O=C(CCCCCCC(=O)Nc1ccc(I)cc1)NO ZINC000049073018 564548342 /nfs/dbraw/zinc/54/83/42/564548342.db2.gz BYVHZKAHBXINPL-UHFFFAOYSA-N 0 0 390.221 3.076 50 30 in-vitro GGEARN N#Cc1cccc(CSc2nc3ccc(Br)cc3c(=O)n2N)c1 ZINC000071768771 564857398 /nfs/dbraw/zinc/85/73/98/564857398.db2.gz IZTUKOGSJVMINX-UHFFFAOYSA-N 0 0 387.262 3.037 50 30 GGEARN COC(=O)c1ccc(Cl)cc1NC=C(C#N)S(=O)(=O)c1ccccc1 ZINC000334158353 565912710 /nfs/dbraw/zinc/91/27/10/565912710.db2.gz INNJGXMWSQYCMK-UHFFFAOYSA-N 0 0 376.821 3.341 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O ZINC000019720103 570210936 /nfs/dbraw/zinc/21/09/36/570210936.db2.gz ZROOABQEMVDFHX-IBGZPJMESA-N 0 0 379.412 3.324 50 30 biogenic GGEARN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cccnc1 ZINC000008471209 570221005 /nfs/dbraw/zinc/22/10/05/570221005.db2.gz TYQNYMSLHWTHHV-UHFFFAOYSA-N 0 0 393.472 3.460 50 30 GGEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)c1 ZINC000006078120 570235035 /nfs/dbraw/zinc/23/50/35/570235035.db2.gz IHWAOOBRYNOOPH-LJQANCHMSA-N 0 0 396.443 3.095 50 30 GGEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)NC1=S ZINC000012343689 570236706 /nfs/dbraw/zinc/23/67/06/570236706.db2.gz RYRXSDKTSJSMSO-PDGQHHTCSA-N 0 0 396.443 3.217 50 30 GGEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)[C@H]1CCCO1 ZINC000012408397 570236717 /nfs/dbraw/zinc/23/67/17/570236717.db2.gz YYLAPWNRQGFWKY-QGZVFWFLSA-N 0 0 388.489 3.241 50 30 GGEARN C=CCn1c(CNC(=O)c2cc(C)nn2C)nnc1SCc1cccc(C)c1 ZINC000012452929 570237086 /nfs/dbraw/zinc/23/70/86/570237086.db2.gz RYBNHLHNMPHWRF-UHFFFAOYSA-N 0 0 396.520 3.037 50 30 GGEARN CCCCOc1ccc(/C=C2/SC(N3CCN(CCC#N)CC3)=NC2=O)cc1 ZINC000020149890 570243993 /nfs/dbraw/zinc/24/39/93/570243993.db2.gz UVSOMKNCWRXTJA-KNTRCKAVSA-N 0 0 398.532 3.367 50 30 GGEARN C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CCCCC2)n1CCOC ZINC000015065505 570246842 /nfs/dbraw/zinc/24/68/42/570246842.db2.gz ITOZEHYXJRSNKU-UHFFFAOYSA-N 0 0 395.569 3.058 50 30 GGEARN C=CCOc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)cc1OC ZINC000016732674 570249619 /nfs/dbraw/zinc/24/96/19/570249619.db2.gz SKIQLKPXIDCLRS-WJDWOHSUSA-N 0 0 397.481 3.001 50 30 GGEARN C=CCOc1ccc([C@@H]2NC(=S)N=C(C)C2C(=O)OC(C)C)cc1OC ZINC000016734310 570249817 /nfs/dbraw/zinc/24/98/17/570249817.db2.gz PXYOBZQJNATTQH-KRWDZBQOSA-N 0 0 376.478 3.004 50 30 GGEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21 ZINC000000708518 570250389 /nfs/dbraw/zinc/25/03/89/570250389.db2.gz YJNJDWQKFPLTLI-UHFFFAOYSA-N 0 0 380.433 3.193 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1 ZINC000000720298 570250531 /nfs/dbraw/zinc/25/05/31/570250531.db2.gz SVTVCGUMXIRBHX-UHFFFAOYSA-N 0 0 398.444 3.226 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccnc1 ZINC000002409391 570253222 /nfs/dbraw/zinc/25/32/22/570253222.db2.gz MMIZBCBNCWHLIM-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN CCOc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@H]2CCO)cc1 ZINC000104312207 570256560 /nfs/dbraw/zinc/25/65/60/570256560.db2.gz VYJGJXAQJPKXOZ-HSZRJFAPSA-N 0 0 378.516 3.006 50 30 GGEARN CCc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1 ZINC000049006182 570257528 /nfs/dbraw/zinc/25/75/28/570257528.db2.gz FURQYSLGYJDAJW-UHFFFAOYSA-N 0 0 376.391 3.122 50 30 GGEARN Cc1ccc(F)cc1NC(=O)Cn1c(-c2ccc(F)cc2)ncc(C#N)c1=O ZINC000049006183 570257538 /nfs/dbraw/zinc/25/75/38/570257538.db2.gz MGEUAULSZFNLOT-UHFFFAOYSA-N 0 0 380.354 3.007 50 30 GGEARN C#Cc1ccc(CN2CCN(Cc3ccccc3OCC)[C@H](CCO)C2)cc1 ZINC000104525698 570260187 /nfs/dbraw/zinc/26/01/87/570260187.db2.gz VLXGIYMQARPXEQ-HSZRJFAPSA-N 0 0 378.516 3.135 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C#N)cnn32)cc1OC ZINC000049549911 570269617 /nfs/dbraw/zinc/26/96/17/570269617.db2.gz VBDKKVHFNQMSFS-LJQANCHMSA-N 0 0 378.432 3.430 50 30 GGEARN COC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@@H]2c1ccccc1OC ZINC000049551302 570270216 /nfs/dbraw/zinc/27/02/16/570270216.db2.gz ZBMIKSDTPUWYAG-SFHVURJKSA-N 0 0 381.432 3.336 50 30 GGEARN N#Cc1c(NC(=O)CCCS(=O)(=O)Cc2ccccc2)sc2c1CCC2 ZINC000010687009 570274146 /nfs/dbraw/zinc/27/41/46/570274146.db2.gz RLLWRQHOIBMWPZ-UHFFFAOYSA-N 0 0 388.514 3.442 50 30 GGEARN N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(-c3ccncc3)n1)CCCC2 ZINC000006133662 570276288 /nfs/dbraw/zinc/27/62/88/570276288.db2.gz OQFOQEFORBIGPC-UHFFFAOYSA-N 0 0 396.501 3.409 50 30 GGEARN COC(=O)c1ccc(C(=O)OC)c(NC(C)=C2C(=O)c3ccccc3C2=O)c1 ZINC000002203365 570278711 /nfs/dbraw/zinc/27/87/11/570278711.db2.gz MVJAIHRWWQSXID-UHFFFAOYSA-N 0 0 379.368 3.025 50 30 GGEARN CCOc1nc2sc3c(ncn(OCC)c3=O)c2c(-c2ccccc2)c1C#N ZINC000214078208 570279644 /nfs/dbraw/zinc/27/96/44/570279644.db2.gz GBFVGIWQXRZFLN-UHFFFAOYSA-N 0 0 392.440 3.392 50 30 GGEARN COC(=O)COc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1OC ZINC000071750062 570282651 /nfs/dbraw/zinc/28/26/51/570282651.db2.gz KDIBTWUZKKPZKZ-UHFFFAOYSA-N 0 0 379.372 3.023 50 30 GGEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000002335618 570283272 /nfs/dbraw/zinc/28/32/72/570283272.db2.gz NMOUPVKUGOOGCT-DHRITJCHSA-N 0 0 399.458 3.116 50 30 GGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)C1CCCCC1 ZINC000015894412 570285892 /nfs/dbraw/zinc/28/58/92/570285892.db2.gz QIWYPYBVRVDVPS-HYLQGWQCSA-N 0 0 396.509 3.007 50 30 GGEARN Cc1ccc(S(=O)(=O)O[C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002539347 570290289 /nfs/dbraw/zinc/29/02/89/570290289.db2.gz MFRBMNNZDFDJOF-HZPDHXFCSA-N 0 0 398.502 3.191 50 30 GGEARN N#Cc1cccc(C(=O)N2CC[C@@H](c3ccccc3Cl)S(=O)(=O)CC2)c1 ZINC000575414908 570305914 /nfs/dbraw/zinc/30/59/14/570305914.db2.gz POSQXLBKAOLPPY-SFHVURJKSA-N 0 0 388.876 3.214 50 30 GGEARN N#Cc1c(N)nc2c(c1COCc1ccccc1)CN(Cc1ccccn1)CC2 ZINC000072168127 570312664 /nfs/dbraw/zinc/31/26/64/570312664.db2.gz BHLZOFBPYUKXNQ-UHFFFAOYSA-N 0 0 385.471 3.206 50 30 GGEARN CCCCc1ccc(NN=C(C(C)=O)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000002894771 570317274 /nfs/dbraw/zinc/31/72/74/570317274.db2.gz VHJACEOCSTXMDD-LGUFXXKBSA-N 0 0 393.447 3.194 50 30 GGEARN O=C(On1c(=O)c2ccccc2nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000002915182 570318167 /nfs/dbraw/zinc/31/81/67/570318167.db2.gz YOVZOJVJGAXJOP-UHFFFAOYSA-N 0 0 387.351 3.241 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 ZINC000003098410 570328280 /nfs/dbraw/zinc/32/82/80/570328280.db2.gz NZQUEWAVLRAHMT-FQEVSTJZSA-N 0 0 399.487 3.489 50 30 GGEARN O=C(NCC(F)(F)C(F)(F)C(F)(F)F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003199467 570332391 /nfs/dbraw/zinc/33/23/91/570332391.db2.gz BRSZPPFUROSCNA-UHFFFAOYSA-N 0 0 393.171 3.066 50 30 GGEARN N#Cc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(-c3ccsc3)cc2)cc1 ZINC000575610137 570333410 /nfs/dbraw/zinc/33/34/10/570333410.db2.gz KRKGENNSAOJVIE-IBGZPJMESA-N 0 0 384.482 3.299 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccs1 ZINC000006238879 570346741 /nfs/dbraw/zinc/34/67/41/570346741.db2.gz BOWKXPDSXMPJSM-KRWDZBQOSA-N 0 0 387.457 3.372 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(O)c1 ZINC000006238872 570346802 /nfs/dbraw/zinc/34/68/02/570346802.db2.gz OSHPEMJSOKTEDK-IBGZPJMESA-N 0 0 397.427 3.016 50 30 biogenic GGEARN CCCC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319516 570351874 /nfs/dbraw/zinc/35/18/74/570351874.db2.gz FXODHHQBNWSFNZ-QGZVFWFLSA-N 0 0 388.420 3.418 50 30 GGEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004871934 570352348 /nfs/dbraw/zinc/35/23/48/570352348.db2.gz SVBCBCVIHQORQP-MEGCXXLRSA-N 0 0 379.485 3.454 50 30 GGEARN CC1=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)Cc2ccccc2)N1 ZINC000004018067 570354616 /nfs/dbraw/zinc/35/46/16/570354616.db2.gz QSTPDXFTZFCCFH-GFCCVEGCSA-N 0 0 386.267 3.359 50 30 GGEARN COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 ZINC000004889193 570356477 /nfs/dbraw/zinc/35/64/77/570356477.db2.gz DTBUPBBUEMGDBU-CVEARBPZSA-N 0 0 382.464 3.051 50 30 GGEARN COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 ZINC000004889191 570356634 /nfs/dbraw/zinc/35/66/34/570356634.db2.gz DTBUPBBUEMGDBU-HOTGVXAUSA-N 0 0 382.464 3.051 50 30 GGEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000004897908 570359125 /nfs/dbraw/zinc/35/91/25/570359125.db2.gz KUDGLNNBGFRKFY-UNEBPCJRSA-N 0 0 399.472 3.294 50 30 GGEARN Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1 ZINC000004179369 570361575 /nfs/dbraw/zinc/36/15/75/570361575.db2.gz CZWWADIBGANPNN-KGENOOAVSA-N 0 0 375.436 3.367 50 30 GGEARN Cn1cnc2cc(N3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)ccc21 ZINC000604419527 570363491 /nfs/dbraw/zinc/36/34/91/570363491.db2.gz ISSCLESSQKRSBA-UHFFFAOYSA-N 0 0 387.468 3.413 50 30 GGEARN CC(=O)Nc1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000004256135 570364222 /nfs/dbraw/zinc/36/42/22/570364222.db2.gz UKYXQTXUNBZSBR-UHFFFAOYSA-N 0 0 375.428 3.444 50 30 GGEARN COc1cccc(N(C(C)=O)C2=C(N3CCCC3)C(=O)c3ccccc3C2=O)c1 ZINC000004281645 570365370 /nfs/dbraw/zinc/36/53/70/570365370.db2.gz QFZUDYQQHNIWOZ-UHFFFAOYSA-N 0 0 390.439 3.435 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1 ZINC000004312595 570367167 /nfs/dbraw/zinc/36/71/67/570367167.db2.gz NHOCKLJMIRJSPP-QGZVFWFLSA-N 0 0 387.457 3.290 50 30 GGEARN COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000012348533 570368987 /nfs/dbraw/zinc/36/89/87/570368987.db2.gz MMUHEKIIUVJNPQ-AWEZNQCLSA-N 0 0 399.447 3.342 50 30 GGEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)C1CCCCC1 ZINC000102442790 570374874 /nfs/dbraw/zinc/37/48/74/570374874.db2.gz QIWYPYBVRVDVPS-VFAFWLKOSA-N 0 0 396.509 3.007 50 30 GGEARN CCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000004436208 570375416 /nfs/dbraw/zinc/37/54/16/570375416.db2.gz GHZZCTUFFVDGLD-KRWDZBQOSA-N 0 0 386.477 3.429 50 30 GGEARN CCSc1nc2n(n1)[C@@H](c1cccc(OC)c1OC)C1C(=O)CCCC1=N2 ZINC000004436218 570375435 /nfs/dbraw/zinc/37/54/35/570375435.db2.gz JCRNHEAWOVUCJQ-INIZCTEOSA-N 0 0 386.477 3.429 50 30 GGEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 ZINC000004474757 570376539 /nfs/dbraw/zinc/37/65/39/570376539.db2.gz FPYSQNSKRMYBBG-RAJOGRCSSA-N 0 0 384.417 3.185 50 30 GGEARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000004487062 570377705 /nfs/dbraw/zinc/37/77/05/570377705.db2.gz VOQYTGWYHDRSMM-VIFPVBQESA-N 0 0 386.757 3.441 50 30 GGEARN CCCOc1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004487893 570378036 /nfs/dbraw/zinc/37/80/36/570378036.db2.gz NANCRJYWCNLOKF-INIZCTEOSA-N 0 0 395.459 3.053 50 30 GGEARN COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C#N)o2)cc1 ZINC000004943127 570378692 /nfs/dbraw/zinc/37/86/92/570378692.db2.gz KDTJEBWSUHTEHP-UHFFFAOYSA-N 0 0 396.428 3.260 50 30 GGEARN CC(C)N1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000004553733 570384097 /nfs/dbraw/zinc/38/40/97/570384097.db2.gz INSZZTVJIIVLKE-FGBWHXJSSA-N 0 0 379.412 3.031 50 30 GGEARN N#Cc1cccc(Cn2c3ccsc3c(=O)n(CCc3cccs3)c2=O)c1 ZINC000090610238 570386293 /nfs/dbraw/zinc/38/62/93/570386293.db2.gz GJOHXTSSPZVWFD-UHFFFAOYSA-N 0 0 393.493 3.449 50 30 GGEARN CCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000005009218 570394948 /nfs/dbraw/zinc/39/49/48/570394948.db2.gz DDCGRQBESGAIJZ-UHFFFAOYSA-N 0 0 379.441 3.190 50 30 GGEARN N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 ZINC000004721195 570397614 /nfs/dbraw/zinc/39/76/14/570397614.db2.gz DEFPWTQCXHZEPD-IBGZPJMESA-N 0 0 377.419 3.015 50 30 GGEARN C/C(=N\N=C1\NC(=O)C(Cc2cccc([N+](=O)[O-])c2)S1)c1ccc(F)cc1 ZINC000004738071 570400024 /nfs/dbraw/zinc/40/00/24/570400024.db2.gz HFAACEHXCYBKJO-BTZNOAQDSA-N 0 0 386.408 3.288 50 30 GGEARN COC(=O)c1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000004794273 570406090 /nfs/dbraw/zinc/40/60/90/570406090.db2.gz IEZWJLRIYDTWBB-UHFFFAOYSA-N 0 0 376.412 3.272 50 30 GGEARN CC(C)=C1Oc2c(ccc([O-])c2C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O ZINC000041584751 570410225 /nfs/dbraw/zinc/41/02/25/570410225.db2.gz DTCXQLQILFRBER-CABCVRRESA-N 0 0 392.455 3.042 50 30 biogenic GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000006428360 570412631 /nfs/dbraw/zinc/41/26/31/570412631.db2.gz FFHHLHVHSYFRTK-YJYMSZOUSA-N 0 0 397.427 3.136 50 30 biogenic GGEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F ZINC000090730766 570413402 /nfs/dbraw/zinc/41/34/02/570413402.db2.gz ORRKCQWOGYQWQO-UHFFFAOYSA-N 0 0 377.318 3.246 50 30 GGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccccc2F)cc1 ZINC000004870623 570414470 /nfs/dbraw/zinc/41/44/70/570414470.db2.gz JEGAONRLYWHKMC-GOSISDBHSA-N 0 0 383.375 3.491 50 30 GGEARN CC(C)Sc1ccc(CC(=O)NCC#CCOc2ccccc2C(N)=O)cc1 ZINC000090743858 570414580 /nfs/dbraw/zinc/41/45/80/570414580.db2.gz AWJATERVUGKVFE-UHFFFAOYSA-N 0 0 396.512 3.027 50 30 GGEARN NC(=O)c1ccccc1OCC#CCNC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000090743902 570414586 /nfs/dbraw/zinc/41/45/86/570414586.db2.gz RJUAJJSBGRQEDT-UHFFFAOYSA-N 0 0 392.242 3.296 50 30 GGEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1 ZINC000004879535 570414766 /nfs/dbraw/zinc/41/47/66/570414766.db2.gz PKRYKQPEBGPGAA-SLNYWTKHSA-N 0 0 399.472 3.294 50 30 GGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1 ZINC000004906497 570416710 /nfs/dbraw/zinc/41/67/10/570416710.db2.gz SWNPPFORCSCUQH-LJQANCHMSA-N 0 0 381.428 3.310 50 30 GGEARN COc1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004955160 570419805 /nfs/dbraw/zinc/41/98/05/570419805.db2.gz JBYITAOEQJXMLT-LJQANCHMSA-N 0 0 383.400 3.201 50 30 GGEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)c1 ZINC000004987516 570421824 /nfs/dbraw/zinc/42/18/24/570421824.db2.gz MLXGAGAZYATENN-DOTOQJQBSA-N 0 0 391.423 3.428 50 30 GGEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000245311045 570435303 /nfs/dbraw/zinc/43/53/03/570435303.db2.gz LXEWNQWGJYWELY-HCXYKTFWSA-N 0 0 375.815 3.379 50 30 GGEARN CCOc1ccc(N2C(=O)CS/C2=N\S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000011859730 570440135 /nfs/dbraw/zinc/44/01/35/570440135.db2.gz JVFXYCGRVCYQBR-ZPHPHTNESA-N 0 0 394.449 3.049 50 30 GGEARN NC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(Cl)c(C(F)(F)F)c1 ZINC000005450668 570440378 /nfs/dbraw/zinc/44/03/78/570440378.db2.gz YRLZWWBGHVQYDJ-YDZHTSKRSA-N 0 0 381.745 3.446 50 30 GGEARN Fc1cccc(Cl)c1/C=N/N=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2 ZINC000252320797 570441951 /nfs/dbraw/zinc/44/19/51/570441951.db2.gz SBVDCUXIPJFADN-JMYUIGNUSA-N 0 0 397.885 3.108 50 30 GGEARN COc1ccc(/C=C2\S/C(=N\n3cnnc3)N(c3ccccc3)C2=O)cc1 ZINC000005661363 570450287 /nfs/dbraw/zinc/45/02/87/570450287.db2.gz UUESAUCHRVNZLY-BBBBUXBTSA-N 0 0 377.429 3.227 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005931259 570461920 /nfs/dbraw/zinc/46/19/20/570461920.db2.gz IJWSIDZBHGDCNU-CQSZACIVSA-N 0 0 382.489 3.478 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2 ZINC000006002189 570463818 /nfs/dbraw/zinc/46/38/18/570463818.db2.gz QJRFSQBBLIAFPI-HNNXBMFYSA-N 0 0 383.473 3.455 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2 ZINC000006001707 570463990 /nfs/dbraw/zinc/46/39/90/570463990.db2.gz QJRFSQBBLIAFPI-OAHLLOKOSA-N 0 0 383.473 3.455 50 30 GGEARN CCN(CC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCc1ccccc1 ZINC000002323556 570466775 /nfs/dbraw/zinc/46/67/75/570466775.db2.gz IZGXVBKISZCSSQ-GOSISDBHSA-N 0 0 387.487 3.442 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000006238884 570473502 /nfs/dbraw/zinc/47/35/02/570473502.db2.gz HHYIYTUOPBRSDI-IBGZPJMESA-N 0 0 397.427 3.016 50 30 GGEARN COc1ccc(-c2csc(C3=C(N)N(CCC(C)C)CC3=O)n2)cc1OC ZINC000006584554 570485256 /nfs/dbraw/zinc/48/52/56/570485256.db2.gz MXVYALWYDXPJOV-UHFFFAOYSA-N 0 0 387.505 3.385 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1 ZINC000006786168 570493191 /nfs/dbraw/zinc/49/31/91/570493191.db2.gz JRSBCXRFOWWLCN-QGZVFWFLSA-N 0 0 387.819 3.270 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F ZINC000006786338 570493362 /nfs/dbraw/zinc/49/33/62/570493362.db2.gz OTLJHKAPSGCDEU-SFHVURJKSA-N 0 0 385.391 3.059 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006813056 570494983 /nfs/dbraw/zinc/49/49/83/570494983.db2.gz AKYJPVJSADULFA-GOSISDBHSA-N 0 0 396.399 3.128 50 30 GGEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccccn3)c2c1 ZINC000007504487 570506713 /nfs/dbraw/zinc/50/67/13/570506713.db2.gz MXARTCFIQAMBMD-HXUWFJFHSA-N 0 0 391.427 3.099 50 30 GGEARN Cc1c([C@H]2C(C(=O)c3cccs3)C(C(F)(F)F)=Nc3ncnn32)cnn1C ZINC000002806233 570517861 /nfs/dbraw/zinc/51/78/61/570517861.db2.gz SXQJYTUYOYWKEC-LBPRGKRZSA-N 0 0 394.382 3.096 50 30 GGEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(-c4ccccn4)nn3cnc1O2 ZINC000006660382 570521720 /nfs/dbraw/zinc/52/17/20/570521720.db2.gz SIGLITMIHRISSX-KRWDZBQOSA-N 0 0 385.383 3.311 50 30 GGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1 ZINC000006669699 570523872 /nfs/dbraw/zinc/52/38/72/570523872.db2.gz IIBFMYSMZWTAGP-UHFFFAOYSA-N 0 0 394.456 3.246 50 30 GGEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)c1 ZINC000006669723 570523979 /nfs/dbraw/zinc/52/39/79/570523979.db2.gz YVFIWJZUMOJDPS-UHFFFAOYSA-N 0 0 388.427 3.184 50 30 GGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000006669862 570524382 /nfs/dbraw/zinc/52/43/82/570524382.db2.gz FZDAMUJPMHRSGL-UHFFFAOYSA-N 0 0 382.807 3.422 50 30 GGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000006662382 570525521 /nfs/dbraw/zinc/52/55/21/570525521.db2.gz QQCBXIFHYNQNFV-UHFFFAOYSA-N 0 0 382.807 3.422 50 30 GGEARN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(C)=O ZINC000008461787 570532004 /nfs/dbraw/zinc/53/20/04/570532004.db2.gz JERBYRFDCUOKGF-VCHYOVAHSA-N 0 0 388.336 3.273 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1 ZINC000008738633 570538518 /nfs/dbraw/zinc/53/85/18/570538518.db2.gz TZGCTPIOZIUHKB-KRWDZBQOSA-N 0 0 387.457 3.372 50 30 GGEARN C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000005014206 570541095 /nfs/dbraw/zinc/54/10/95/570541095.db2.gz TVCYLBHPUMKYMA-SOUVJXGZSA-N 0 0 379.526 3.108 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000008973454 570544935 /nfs/dbraw/zinc/54/49/35/570544935.db2.gz IRHHSNUCBXCDDE-INIZCTEOSA-N 0 0 380.356 3.319 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000008973453 570545033 /nfs/dbraw/zinc/54/50/33/570545033.db2.gz IRHHSNUCBXCDDE-MRXNPFEDSA-N 0 0 380.356 3.319 50 30 GGEARN CCCCc1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005271812 570547576 /nfs/dbraw/zinc/54/75/76/570547576.db2.gz LXLUPOPHDQQEKM-LGCYAQKOSA-N 0 0 392.546 3.041 50 30 GGEARN COc1cccc(C(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)c1 ZINC000006730650 570549561 /nfs/dbraw/zinc/54/95/61/570549561.db2.gz JNUCEWGKWCBREE-UHFFFAOYSA-N 0 0 388.427 3.184 50 30 GGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)C1CCCCC1 ZINC000005307212 570551318 /nfs/dbraw/zinc/55/13/18/570551318.db2.gz ROYVTCJARCSFKX-SKOAFDGASA-N 0 0 396.509 3.007 50 30 GGEARN COc1cccc([C@@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)c1 ZINC000005324904 570553780 /nfs/dbraw/zinc/55/37/80/570553780.db2.gz RSKDRTRGLQSHKV-SPLOXXLWSA-N 0 0 388.427 3.408 50 30 GGEARN COc1ccc(C(=O)C2=Cc3cc(OC)c(OC)cc3CCN2C)cc1OC ZINC000062001541 570555230 /nfs/dbraw/zinc/55/52/30/570555230.db2.gz NSGTZGFSUQOHSN-UHFFFAOYSA-N 0 0 383.444 3.433 50 30 biogenic GGEARN CC(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005321881 570558555 /nfs/dbraw/zinc/55/85/55/570558555.db2.gz VVZYWGFNBGZDDS-SKOAFDGASA-N 0 0 394.562 3.458 50 30 GGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)C1CCCCC1 ZINC000005321916 570558627 /nfs/dbraw/zinc/55/86/27/570558627.db2.gz QIWYPYBVRVDVPS-SKOAFDGASA-N 0 0 396.509 3.007 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)cc1O ZINC000005323213 570559014 /nfs/dbraw/zinc/55/90/14/570559014.db2.gz QTDRNANYOMRBSR-QVKFZJNVSA-N 0 0 388.427 3.408 50 30 GGEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(-c4cccnc4)nn3cnc1O2 ZINC000005345876 570561047 /nfs/dbraw/zinc/56/10/47/570561047.db2.gz GSQCHPVMFPHMQA-QGZVFWFLSA-N 0 0 385.383 3.311 50 30 GGEARN CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000005373384 570568851 /nfs/dbraw/zinc/56/88/51/570568851.db2.gz LYHMBCLIGWSIJH-UHFFFAOYSA-N 0 0 389.502 3.435 50 30 GGEARN CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C#N)cc1 ZINC000005373273 570568948 /nfs/dbraw/zinc/56/89/48/570568948.db2.gz MZAYPBDHASJWIR-UHFFFAOYSA-N 0 0 383.473 3.374 50 30 GGEARN Cc1cccc2sc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)nc21 ZINC000036235197 570576796 /nfs/dbraw/zinc/57/67/96/570576796.db2.gz AJSVKSYJWAVTIF-UHFFFAOYSA-N 0 0 380.458 3.056 50 30 GGEARN C[C@H]1c2cc3c(cc2CCN1CC(=O)Nc1cccc(C#N)c1)OCCCO3 ZINC000005422900 570589703 /nfs/dbraw/zinc/58/97/03/570589703.db2.gz GAIAQWRWVRAJJR-HNNXBMFYSA-N 0 0 377.444 3.277 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1 ZINC000006786577 570591550 /nfs/dbraw/zinc/59/15/50/570591550.db2.gz LJPAAMDCMGVRMC-SFHVURJKSA-N 0 0 387.395 3.268 50 30 GGEARN COc1ccc2ccccc2c1C=NN1C(=S)NNC1=C1N=NC2=C1CCC2 ZINC000005458607 570599789 /nfs/dbraw/zinc/59/97/89/570599789.db2.gz CFWFZJAUTQCJRT-SRZZPIQSSA-N 0 0 390.472 3.490 50 30 GGEARN Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3cccc(Cl)c3C)c(=O)n2c1 ZINC000006809431 570612083 /nfs/dbraw/zinc/61/20/83/570612083.db2.gz OBKSBHFPBFLCLI-UHFFFAOYSA-N 0 0 376.803 3.141 50 30 GGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1 ZINC000006813267 570617195 /nfs/dbraw/zinc/61/71/95/570617195.db2.gz HCELGSIXCYVLCY-IBGZPJMESA-N 0 0 397.427 3.378 50 30 GGEARN N#Cc1ccc(OCc2cccc(C(=O)N3NC=C[C@@]3(O)C(F)(F)F)c2)cc1 ZINC000006828799 570626888 /nfs/dbraw/zinc/62/68/88/570626888.db2.gz RICNOGVUDKCODK-GOSISDBHSA-N 0 0 389.333 3.220 50 30 GGEARN N#Cc1cccc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)c1 ZINC000169753583 570659768 /nfs/dbraw/zinc/65/97/68/570659768.db2.gz OKLBCDHMVYIJTD-LJQANCHMSA-N 0 0 389.434 3.486 50 30 GGEARN N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000012418288 570670786 /nfs/dbraw/zinc/67/07/86/570670786.db2.gz KTZYLZGLGBXOEO-UHFFFAOYSA-N 0 0 376.391 3.315 50 30 GGEARN CCNc1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N ZINC000012421308 570672784 /nfs/dbraw/zinc/67/27/84/570672784.db2.gz VUVHFLFXZFFPFW-UHFFFAOYSA-N 0 0 396.472 3.466 50 30 GGEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1 ZINC000012421008 570672846 /nfs/dbraw/zinc/67/28/46/570672846.db2.gz WLRZXBJEWOKTAR-UHFFFAOYSA-N 0 0 396.472 3.118 50 30 GGEARN CCOc1ccc(CC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1OCC ZINC000072330956 570676113 /nfs/dbraw/zinc/67/61/13/570676113.db2.gz ZNQKKWDBBIJMHM-UHFFFAOYSA-N 0 0 382.416 3.080 50 30 GGEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000005799821 570692854 /nfs/dbraw/zinc/69/28/54/570692854.db2.gz ANFMLFUCDSSCJU-LFVOPCPISA-N 0 0 382.435 3.199 50 30 GGEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 ZINC000005799642 570692865 /nfs/dbraw/zinc/69/28/65/570692865.db2.gz INDHTQWGQOMIFM-KUHUBIRLSA-N 0 0 381.428 3.044 50 30 GGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@H](O)c1ccc(-c2cccs2)s1 ZINC000585147842 570711788 /nfs/dbraw/zinc/71/17/88/570711788.db2.gz BQDMJEZPQZAEFH-AWEZNQCLSA-N 0 0 397.481 3.137 50 30 GGEARN C=CCOc1ccccc1[C@H]1C2=C(Nc3nc(N)[nH]c(=O)c31)c1ccccc1C2=O ZINC000004387149 570731502 /nfs/dbraw/zinc/73/15/02/570731502.db2.gz BWVUZAXEULFEBT-INIZCTEOSA-N 0 0 398.422 3.082 50 30 GGEARN Cc1nc([C@H]2C[C@@H](NC(=O)CC3=C(c4ccccc4)CCC3=O)C2)cc(=O)[nH]1 ZINC000253535887 570733717 /nfs/dbraw/zinc/73/37/17/570733717.db2.gz VTDAVVFZOPVRFC-IYBDPMFKSA-N 0 0 377.444 3.060 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C=O)[C@@H]3CC[C@@]12C ZINC000254821483 570736628 /nfs/dbraw/zinc/73/66/28/570736628.db2.gz QFLMESOQPFFEMD-LCDLLCBDSA-N 0 0 386.488 3.446 50 30 GGEARN COc1ccc([C@H]2c3ccc(N)cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC ZINC000036559237 570739021 /nfs/dbraw/zinc/73/90/21/570739021.db2.gz TYIPNWNFDYQYJX-KRWDZBQOSA-N 0 0 389.415 3.003 50 30 GGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000013122785 570747373 /nfs/dbraw/zinc/74/73/73/570747373.db2.gz RMICAPWZOKDYBH-MGPUTAFESA-N 0 0 394.471 3.020 50 30 GGEARN CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000013151450 570749416 /nfs/dbraw/zinc/74/94/16/570749416.db2.gz MEFKTAGEDNYOMD-NKWDDMGQSA-N 0 0 397.500 3.006 50 30 GGEARN CCCCSC(=Nc1c(C(=O)NC)ncn1CC(C)=O)Nc1ccccc1 ZINC000013284106 570752441 /nfs/dbraw/zinc/75/24/41/570752441.db2.gz KVFFAUBSKQXTHM-UHFFFAOYSA-N 0 0 387.509 3.465 50 30 GGEARN O=c1c(C=[NH+]C[C@H]2CCCO2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000013638840 570765450 /nfs/dbraw/zinc/76/54/50/570765450.db2.gz UJSXSUFXEXEWDH-SDLXJUDFSA-N 0 0 392.415 3.339 50 30 GGEARN CCOC(=O)Cn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100910526 570779868 /nfs/dbraw/zinc/77/98/68/570779868.db2.gz SZXXAGSBJNGLBO-LNVKXUELSA-N 0 0 393.468 3.496 50 30 GGEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000004473140 570798637 /nfs/dbraw/zinc/79/86/37/570798637.db2.gz PQNQEUSJHZHSAV-BSBNDGSWSA-N 0 0 387.436 3.424 50 30 GGEARN C/C(=N\N=C1\NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1cccs1 ZINC000005910207 570803119 /nfs/dbraw/zinc/80/31/19/570803119.db2.gz DCUXHKDKADFBPH-MNUWJXFPSA-N 0 0 390.465 3.228 50 30 GGEARN COc1ccc(C(=O)C2=CON=C(C(F)(F)C(F)(F)C(F)(F)F)N2)cc1 ZINC000005981925 570811869 /nfs/dbraw/zinc/81/18/69/570811869.db2.gz TUQFWTNTSMMVSP-UHFFFAOYSA-N 0 0 386.223 3.486 50 30 GGEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1cccnc1 ZINC000101476979 570824160 /nfs/dbraw/zinc/82/41/60/570824160.db2.gz CZDIGESPVHPIPP-IBGZPJMESA-N 0 0 386.415 3.086 50 30 GGEARN CCCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CCC)n2cnnc2S1 ZINC000004518354 570835293 /nfs/dbraw/zinc/83/52/93/570835293.db2.gz DOGKCXFRXLXYME-UHFFFAOYSA-N 0 0 386.477 3.395 50 30 GGEARN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 ZINC000004691510 570840340 /nfs/dbraw/zinc/84/03/40/570840340.db2.gz YFWOQSMXOPKNMH-CXUHLZMHSA-N 0 0 381.388 3.372 50 30 GGEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)C1CCCCC1 ZINC000102442786 570849175 /nfs/dbraw/zinc/84/91/75/570849175.db2.gz QIWYPYBVRVDVPS-FTFAEBDGSA-N 0 0 396.509 3.007 50 30 GGEARN O=C1c2ccccc2C(=O)C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)=C1Cl ZINC000004703347 570854449 /nfs/dbraw/zinc/85/44/49/570854449.db2.gz SPHZCDKPHYBGQR-UHFFFAOYSA-N 0 0 397.818 3.246 50 30 aggregator GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1 ZINC000004717931 570856654 /nfs/dbraw/zinc/85/66/54/570856654.db2.gz ZRPHZYINOYRYBN-MDOVXXIYSA-N 0 0 379.412 3.073 50 30 GGEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)C1CCCCC1 ZINC000102714094 570860365 /nfs/dbraw/zinc/86/03/65/570860365.db2.gz ROYVTCJARCSFKX-XSAFGROZSA-N 0 0 396.509 3.007 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000019153181 570879878 /nfs/dbraw/zinc/87/98/78/570879878.db2.gz ZRWJLIGGEFZZOE-FUHWJXTLSA-N 0 0 398.846 3.492 50 30 GGEARN CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1F)c1nc(C#N)c(C#N)nc12 ZINC000004727515 570882705 /nfs/dbraw/zinc/88/27/05/570882705.db2.gz SNRYUDSNEJQOQQ-RTWAWAEBSA-N 0 0 375.407 3.327 50 30 GGEARN O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000104173562 570896569 /nfs/dbraw/zinc/89/65/69/570896569.db2.gz HLJQILHDISLOCJ-IDTYTIONSA-N 0 0 399.378 3.443 50 30 GGEARN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccccc3)S2)cc1 ZINC000004572988 570897551 /nfs/dbraw/zinc/89/75/51/570897551.db2.gz MLHVQYMXHAOBFI-BLRPHQBRSA-N 0 0 397.456 3.063 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 ZINC000104198425 570898038 /nfs/dbraw/zinc/89/80/38/570898038.db2.gz SMYVVBWEYPDMIY-LFVOPCPISA-N 0 0 391.427 3.297 50 30 GGEARN O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000015894499 570908490 /nfs/dbraw/zinc/90/84/90/570908490.db2.gz KWZWRKYEOGAXSW-CMQBPOAVSA-N 0 0 392.546 3.258 50 30 GGEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N=C(N)N1C[C@@H](C)O[C@H](C)C1 ZINC000015923432 570909049 /nfs/dbraw/zinc/90/90/49/570909049.db2.gz PTJVYXIBOHPIRR-NXEZZACHSA-N 0 0 394.834 3.007 50 30 GGEARN CCOc1ccc(C(=O)C=CNc2cc(C(=O)OC)ccc2C(=O)OC)cc1 ZINC000051318822 570911202 /nfs/dbraw/zinc/91/12/02/570911202.db2.gz VCVJLCXVEQZYCT-VAWYXSNFSA-N 0 0 383.400 3.467 50 30 GGEARN COc1ccc(/C=C2\Oc3cc(C)c(CN4CCOCC4)c(O)c3C2=O)cc1 ZINC000023127114 570912137 /nfs/dbraw/zinc/91/21/37/570912137.db2.gz OBMBBPZXDIEYBO-UNOMPAQXSA-N 0 0 381.428 3.158 50 30 GGEARN N#Cc1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCCC2 ZINC000004079297 570930673 /nfs/dbraw/zinc/93/06/73/570930673.db2.gz ZZDVCYMKOQZQPJ-UHFFFAOYSA-N 0 0 379.441 3.404 50 30 GGEARN N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000003372197 570934613 /nfs/dbraw/zinc/93/46/13/570934613.db2.gz NDBCBVXHHQGWOR-UHFFFAOYSA-N 0 0 375.388 3.302 50 30 GGEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccccc2)cc1 ZINC000006308956 570937452 /nfs/dbraw/zinc/93/74/52/570937452.db2.gz DUQHFLAGXNDETP-HXUWFJFHSA-N 0 0 393.439 3.476 50 30 GGEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccccc2)cc1 ZINC000006308985 570937546 /nfs/dbraw/zinc/93/75/46/570937546.db2.gz DUQHFLAGXNDETP-FQEVSTJZSA-N 0 0 393.439 3.476 50 30 GGEARN CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3ccccc3)CC(=O)N21 ZINC000002093511 570940815 /nfs/dbraw/zinc/94/08/15/570940815.db2.gz CDICYVBNWWGXGO-BBMHEYIBSA-N 0 0 386.455 3.033 50 30 biogenic GGEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc(F)cc1 ZINC000004736237 570950818 /nfs/dbraw/zinc/95/08/18/570950818.db2.gz XRVZWTPFWFIZBO-UHFFFAOYSA-N 0 0 390.469 3.161 50 30 GGEARN COc1cc(/C=N\NC(N)=S)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000032123353 570962767 /nfs/dbraw/zinc/96/27/67/570962767.db2.gz GBBFUIARSXOBGN-YXSASFKJSA-N 0 0 399.806 3.013 50 30 GGEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@H]3C)nc2c1=O ZINC000072468524 570971628 /nfs/dbraw/zinc/97/16/28/570971628.db2.gz CJKAWHGUSTTYQB-CYBMUJFWSA-N 0 0 380.448 3.183 50 30 GGEARN CCC1(CC)Cc2ccccc2C2=C(C(=O)N3CCCCCC3)C(=O)C(=O)N21 ZINC000002192436 570994582 /nfs/dbraw/zinc/99/45/82/570994582.db2.gz UFTFIODRPBZDOO-UHFFFAOYSA-N 0 0 380.488 3.327 50 30 biogenic GGEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000002195203 570996266 /nfs/dbraw/zinc/99/62/66/570996266.db2.gz HYAHRMDPLRSHTO-DHRITJCHSA-N 0 0 384.443 3.273 50 30 GGEARN C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2cncn2CCOC)cn1 ZINC000065417269 571000599 /nfs/dbraw/zinc/00/05/99/571000599.db2.gz WRBLYIDREIOKIB-UHFFFAOYSA-N 0 0 388.475 3.491 50 30 GGEARN CC(C)(O)C#Cc1ccc(CN2CCN(c3nc4ccccc4o3)CC2)s1 ZINC000065455496 571001186 /nfs/dbraw/zinc/00/11/86/571001186.db2.gz PZWNGGMSZVHAKY-UHFFFAOYSA-N 0 0 381.501 3.334 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccccc1 ZINC000001431779 571003135 /nfs/dbraw/zinc/00/31/35/571003135.db2.gz ZRPHZYINOYRYBN-SIFCLUCFSA-N 0 0 379.412 3.073 50 30 GGEARN N#CC1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)CC1 ZINC000091663536 571024233 /nfs/dbraw/zinc/02/42/33/571024233.db2.gz JBHMOXHZNGSEBC-UHFFFAOYSA-N 0 0 391.258 3.043 50 30 GGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000004738720 571042686 /nfs/dbraw/zinc/04/26/86/571042686.db2.gz YZCIABBTKOQPIZ-SFHVURJKSA-N 0 0 397.406 3.186 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccncc1 ZINC000004858497 571042949 /nfs/dbraw/zinc/04/29/49/571042949.db2.gz IWINVCQQUJFNPU-UHFFFAOYSA-N 0 0 376.445 3.129 50 30 GGEARN CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=O)c1ccc(C#N)cc1F ZINC000004815458 571048721 /nfs/dbraw/zinc/04/87/21/571048721.db2.gz SBEVXURURWKJKX-UHFFFAOYSA-N 0 0 390.392 3.283 50 30 GGEARN CCOC(=O)c1cn(-c2cc(C#N)ccc2O)cc(Oc2ccccc2)c1=O ZINC000055134233 1406891601 /nfs/dbraw/zinc/89/16/01/1406891601.db2.gz BMSVTUXQNZVYTR-UHFFFAOYSA-N 0 0 376.368 3.384 50 30 GGEARN C=C(C)CN(CC)Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC ZINC000055228558 1406908288 /nfs/dbraw/zinc/90/82/88/1406908288.db2.gz PFQKHOWFOHKMMO-UHFFFAOYSA-N 0 0 397.585 3.424 50 30 GGEARN COc1cc(/C=N/n2c(C)nc3c4cc(Cl)ccc4[nH]c3c2=O)ccc1O ZINC000002269244 1398306406 /nfs/dbraw/zinc/30/64/06/1398306406.db2.gz VABGISYCXFZGON-ZVBGSRNCSA-N 0 0 382.807 3.436 50 30 GGEARN CCOC(=O)[C@@]1(C)C(=NNc2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000002276439 1398306775 /nfs/dbraw/zinc/30/67/75/1398306775.db2.gz XUZCHJDOJIUOTM-YYTOJMEDSA-N 0 0 399.834 3.046 50 30 GGEARN COc1ccc(OC)c(/C=N/n2cnc3c4cc(Cl)ccc4[nH]c3c2=O)c1 ZINC000002316023 1398307043 /nfs/dbraw/zinc/30/70/43/1398307043.db2.gz PSGQBJBTFPAFAJ-LSFURLLWSA-N 0 0 382.807 3.431 50 30 GGEARN COc1cc2[nH]c3c(ncn(/N=C/c4ccc(SC)cc4)c3=O)c2cc1OC ZINC000002322081 1398307486 /nfs/dbraw/zinc/30/74/86/1398307486.db2.gz RXJVGNCKVDDGCB-LSHDLFTRSA-N 0 0 394.456 3.499 50 30 GGEARN N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCC(C(N)=O)CC1 ZINC000002343710 1398308152 /nfs/dbraw/zinc/30/81/52/1398308152.db2.gz VDSVHARFFMSZNS-UHFFFAOYSA-N 0 0 395.246 3.134 50 30 GGEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc21 ZINC000002382149 1398308856 /nfs/dbraw/zinc/30/88/56/1398308856.db2.gz VURHQADUOOCRRS-DHRITJCHSA-N 0 0 384.443 3.273 50 30 GGEARN CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002391473 1398309707 /nfs/dbraw/zinc/30/97/07/1398309707.db2.gz NICLPSLDDJHRCQ-IBGZPJMESA-N 0 0 394.393 3.109 50 30 GGEARN C[C@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4ccccc4)n3)sc2C1 ZINC000002788110 1398319181 /nfs/dbraw/zinc/31/91/81/1398319181.db2.gz PKDWCPJXYKCFCP-LBPRGKRZSA-N 0 0 378.461 3.037 50 30 GGEARN CCn1cc([C@@H]2C(C(=O)c3cccs3)C(C(F)(F)F)=Nc3ncnn32)cn1 ZINC000002806497 1398320592 /nfs/dbraw/zinc/32/05/92/1398320592.db2.gz OKLYPTDYLNIFRT-GFCCVEGCSA-N 0 0 394.382 3.270 50 30 GGEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1F ZINC000004187928 1398382503 /nfs/dbraw/zinc/38/25/03/1398382503.db2.gz QFIOKRQWYWQSLJ-XDHOZWIPSA-N 0 0 394.428 3.210 50 30 GGEARN CC(=O)N1CCc2c(C#N)c(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2C1 ZINC000004275200 1398389118 /nfs/dbraw/zinc/38/91/18/1398389118.db2.gz HXKUUULKJQWKHU-QPJJXVBHSA-N 0 0 396.428 3.084 50 30 GGEARN CNC(=S)N/N=C/c1cn(CCOc2ccccc2OC)c2ccccc12 ZINC000008691769 1398844061 /nfs/dbraw/zinc/84/40/61/1398844061.db2.gz AJVHCGUBAYKZNF-LPYMAVHISA-N 0 0 382.489 3.157 50 30 GGEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccncc2)/C1=C/c1ccc(O)cc1 ZINC000008993184 1398851548 /nfs/dbraw/zinc/85/15/48/1398851548.db2.gz RBQSCFKJQMVBHB-CPNJWEJPSA-N 0 0 392.436 3.216 50 30 GGEARN O=[N+]([O-])c1ccccc1C=NN1C(=S)N=NC1c1cc(-c2ccccc2)n[nH]1 ZINC000009244077 1398855722 /nfs/dbraw/zinc/85/57/22/1398855722.db2.gz PFTXTRRHJSIQCX-YBFXNURJSA-N 0 0 391.416 3.414 50 30 GGEARN COC(=O)C1C(C)=Nc2sc(C#N)c(N)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009306738 1398856504 /nfs/dbraw/zinc/85/65/04/1398856504.db2.gz NIOFRIZNSWMKCV-OAHLLOKOSA-N 0 0 385.445 3.224 50 30 GGEARN CCn1cc(/C=C2/Oc3c(ccc(OCC(N)=O)c3C)C2=O)c2ccccc21 ZINC000009422713 1398858285 /nfs/dbraw/zinc/85/82/85/1398858285.db2.gz ITWVAVQNRDGLNJ-VXLYETTFSA-N 0 0 376.412 3.450 50 30 GGEARN O=C1c2ccccc2S(=O)(=O)N(Cc2cccnc2)/C1=C\c1cccc(O)c1 ZINC000009422111 1398858299 /nfs/dbraw/zinc/85/82/99/1398858299.db2.gz GKUHGATWWMQCNS-UNOMPAQXSA-N 0 0 392.436 3.216 50 30 GGEARN O=C1c2ccccc2S(=O)(=O)N(Cc2cccnc2)/C1=C/c1ccc(O)cc1 ZINC000009420822 1398858374 /nfs/dbraw/zinc/85/83/74/1398858374.db2.gz RJJONYQHRVLUAC-XDHOZWIPSA-N 0 0 392.436 3.216 50 30 GGEARN Cc1c2c(ccc1OS(C)(=O)=O)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000009423036 1398858432 /nfs/dbraw/zinc/85/84/32/1398858432.db2.gz SCNGFEALELBMAB-VCHYOVAHSA-N 0 0 383.425 3.441 50 30 GGEARN N#Cc1cccc(NC(=O)c2ccc(Cl)c(N3CCCCS3(=O)=O)c2)c1 ZINC000012195250 1399032747 /nfs/dbraw/zinc/03/27/47/1399032747.db2.gz LXIPWJLOZRSLCN-UHFFFAOYSA-N 0 0 389.864 3.394 50 30 GGEARN N#Cc1ccc(CSC[C@@H](O)[C@H](O)CSCc2ccc(C#N)cc2)cc1 ZINC000012374466 1399039998 /nfs/dbraw/zinc/03/99/98/1399039998.db2.gz IHGDHXMKNPQDTR-WOJBJXKFSA-N 0 0 384.526 3.318 50 30 GGEARN NC(=NS(=O)(=O)c1ccc2ccccc2c1)NCCc1c[nH]c2ccccc12 ZINC000013116742 1399074432 /nfs/dbraw/zinc/07/44/32/1399074432.db2.gz WLHMPHXTNNZQDR-UHFFFAOYSA-N 0 0 392.484 3.157 50 30 GGEARN O=C(ON1C(=O)CN(C(=O)c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000023279804 1399546734 /nfs/dbraw/zinc/54/67/34/1399546734.db2.gz XZFLLQFHRPSWTI-NRFANRHFSA-N 0 0 386.407 3.442 50 30 GGEARN COC(=O)c1cccc(-c2cc(-c3ccc(O)c(OC)c3)nc(N)c2C#N)c1 ZINC000067513743 1409142067 /nfs/dbraw/zinc/14/20/67/1409142067.db2.gz DBFYWKDBPRSFOP-UHFFFAOYSA-N 0 0 375.384 3.370 50 30 GGEARN Cc1csc(NC(=O)CN2CCC(COCc3ccc(C#N)cc3)CC2)n1 ZINC000077191680 1409894285 /nfs/dbraw/zinc/89/42/85/1409894285.db2.gz ZEWADUYPHNIHHM-UHFFFAOYSA-N 0 0 384.505 3.191 50 30 GGEARN COc1ccc(/C=C2/S/C(=N\n3cnnc3)N(c3ccccc3)C2=O)cc1 ZINC000083263372 1410030069 /nfs/dbraw/zinc/03/00/69/1410030069.db2.gz UUESAUCHRVNZLY-AVJLYGTLSA-N 0 0 377.429 3.227 50 30 GGEARN COc1ccccc1-c1nc(NC(=O)[C@H](C)N2Cc3ccccc3C2=O)n[nH]1 ZINC000095476708 1410314009 /nfs/dbraw/zinc/31/40/09/1410314009.db2.gz DAJGSZWRZIVWHQ-LBPRGKRZSA-N 0 0 377.404 3.113 50 30 GGEARN CC(C)C[C@@H](C(=O)Nc1n[nH]c(C(F)(F)F)n1)N1Cc2ccccc2C1=O ZINC000095476839 1410314172 /nfs/dbraw/zinc/31/41/72/1410314172.db2.gz YJYCMVOPCNQXJF-LBPRGKRZSA-N 0 0 381.358 3.482 50 30 GGEARN COc1ccc([C@@H](C(C)C)N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 ZINC000217987960 1433364680 /nfs/dbraw/zinc/36/46/80/1433364680.db2.gz TZTJXVQKSSAGDI-HXUWFJFHSA-N 0 0 376.460 3.481 50 30 biogenic GGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](O)c1csc2ccccc21 ZINC000225698566 1433367705 /nfs/dbraw/zinc/36/77/05/1433367705.db2.gz JFLHBFYBJVKBOF-INIZCTEOSA-N 0 0 399.859 3.215 50 30 GGEARN C[C@H](O)c1ccc(C2(CNC(=O)C(=O)Nc3ccccc3C#N)CCCC2)s1 ZINC000225685248 1433367761 /nfs/dbraw/zinc/36/77/61/1433367761.db2.gz DYHHFPMSJCYEAR-AWEZNQCLSA-N 0 0 397.500 3.240 50 30 GGEARN C[C@H](O)c1ccc(C2(CNS(=O)(=O)c3ccc(C#N)cc3)CCCC2)s1 ZINC000225684602 1433367794 /nfs/dbraw/zinc/36/77/94/1433367794.db2.gz KQDHUSFEQQLQIP-AWEZNQCLSA-N 0 0 390.530 3.463 50 30 GGEARN O=C1/C(=C\c2ccc(Cl)nc2)SC(=Nn2cnnc2)N1c1ccccc1 ZINC000252427744 1433863172 /nfs/dbraw/zinc/86/31/72/1433863172.db2.gz DQMMYIXZHQTDTH-FRYOISGKSA-N 0 0 382.836 3.267 50 30 GGEARN CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253530553 1433868288 /nfs/dbraw/zinc/86/82/88/1433868288.db2.gz MNQKQGFLLDOCEI-AMHUQJERSA-N 0 0 388.504 3.382 50 30 biogenic GGEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(C)cc2)ccc1OC(C)=O ZINC000253616990 1433870727 /nfs/dbraw/zinc/87/07/27/1433870727.db2.gz NKEMOJKSBAPVSL-UHFFFAOYSA-N 0 0 382.445 3.358 50 30 GGEARN Cc1nnc(SCCNC(=O)N2CCC(C#N)(c3ccccc3)CC2)s1 ZINC000426359032 231207014 /nfs/dbraw/zinc/20/70/14/231207014.db2.gz KYNAQNSVTIVQAY-UHFFFAOYSA-N 0 0 387.534 3.206 50 30 GGEARN O=C(CC1=C(c2ccccc2)CCC1=O)N1CCOc2ccc(CO)cc2C1 ZINC000426471067 231225129 /nfs/dbraw/zinc/22/51/29/231225129.db2.gz VYNVTMVRAODGSH-UHFFFAOYSA-N 0 0 377.440 3.107 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000019153189 210229538 /nfs/dbraw/zinc/22/95/38/210229538.db2.gz ZRWJLIGGEFZZOE-AEFFLSMTSA-N 0 0 398.846 3.492 50 30 GGEARN Nc1nc2n(n1)[C@H](c1cccc(F)c1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200616 210217105 /nfs/dbraw/zinc/21/71/05/210217105.db2.gz YHBZDJJXOOEOFL-APPDUMDISA-N 0 0 381.436 3.477 50 30 GGEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(O)c(O)c3)C12 ZINC000018197604 210217155 /nfs/dbraw/zinc/21/71/55/210217155.db2.gz ODYPFVJSPDUUCM-BBATYDOGSA-N 0 0 380.429 3.167 50 30 GGEARN CC1(C)CC(=O)C2C(=Nc3nc(N)nn3[C@@H]2c2ccc(OC(F)(F)F)cc2)C1 ZINC000018200684 210216801 /nfs/dbraw/zinc/21/68/01/210216801.db2.gz VUIBGFAPSPXSIM-CQSZACIVSA-N 0 0 393.369 3.417 50 30 GGEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1O ZINC000018197634 210216900 /nfs/dbraw/zinc/21/69/00/210216900.db2.gz IZKIHKBXYDNUHE-BUXKBTBVSA-N 0 0 394.456 3.470 50 30 GGEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc(O)c(O)c3)C12 ZINC000018197601 210215887 /nfs/dbraw/zinc/21/58/87/210215887.db2.gz ODYPFVJSPDUUCM-ADLMAVQZSA-N 0 0 380.429 3.167 50 30 GGEARN COc1cc(OC)c([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000018195885 210215962 /nfs/dbraw/zinc/21/59/62/210215962.db2.gz RHEUEAZUUZECJU-MRXNPFEDSA-N 0 0 399.447 3.342 50 30 GGEARN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC ZINC000018178550 210215175 /nfs/dbraw/zinc/21/51/75/210215175.db2.gz DHPKWEDQAFHLJA-LPYMAVHISA-N 0 0 381.432 3.261 50 30 GGEARN N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3ccccc3F)C2=O)CC1 ZINC000018093445 210212960 /nfs/dbraw/zinc/21/29/60/210212960.db2.gz SBGYQVWRWHRDTG-LJQANCHMSA-N 0 0 377.419 3.015 50 30 GGEARN COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1 ZINC000018107182 210212889 /nfs/dbraw/zinc/21/28/89/210212889.db2.gz LUKHVYWOHOTHHJ-VFOOBRQFSA-N 0 0 387.436 3.424 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000017918529 210212280 /nfs/dbraw/zinc/21/22/80/210212280.db2.gz UMGVEYMGFNOBID-LJQANCHMSA-N 0 0 381.428 3.228 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 ZINC000017146924 210206316 /nfs/dbraw/zinc/20/63/16/210206316.db2.gz QZINGAHGYZSLEP-LJQANCHMSA-N 0 0 399.418 3.367 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000017146970 210206047 /nfs/dbraw/zinc/20/60/47/210206047.db2.gz UMGVEYMGFNOBID-IBGZPJMESA-N 0 0 381.428 3.228 50 30 GGEARN COc1cc(/C=C/c2nc(C#N)c(N3C[C@@H](C)O[C@H](C)C3)o2)cc(OC)c1OC ZINC000016768444 210196659 /nfs/dbraw/zinc/19/66/59/210196659.db2.gz RJRVVFUHHWBYJG-JLVOYYQZSA-N 0 0 399.447 3.356 50 30 GGEARN C=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1nnc(C)s1 ZINC000016770004 210196193 /nfs/dbraw/zinc/19/61/93/210196193.db2.gz BDQZTARHWDBJBR-VJEQILROSA-N 0 0 386.458 3.365 50 30 GGEARN N#Cc1c(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CCCCC2 ZINC000014500604 210118227 /nfs/dbraw/zinc/11/82/27/210118227.db2.gz VZTRLLOOMSUAFA-HUUCEWRRSA-N 0 0 399.516 3.392 50 30 GGEARN Cc1c(NC(=S)NN=CC=Cc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000013635943 210074613 /nfs/dbraw/zinc/07/46/13/210074613.db2.gz ULJCFLCTAIQOEY-TZLYQZOHSA-N 0 0 391.500 3.470 50 30 GGEARN COc1ccc(NC(=S)NC(=N)Nc2nc(C)c3ccc(C)cc3n2)cc1 ZINC000013543656 210066710 /nfs/dbraw/zinc/06/67/10/210066710.db2.gz QPHMDKRQOBRGDK-UHFFFAOYSA-N 0 0 380.477 3.188 50 30 GGEARN CCCCc1nc(N2CCN(C(=O)CC)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013511961 210064296 /nfs/dbraw/zinc/06/42/96/210064296.db2.gz NTWFUVPGXVSDPW-UHFFFAOYSA-N 0 0 384.524 3.206 50 30 GGEARN CC/N=C1/S/C(=C2\C(=O)Nc3ccc(Br)cc32)C(=O)N1CC ZINC000013121664 210052271 /nfs/dbraw/zinc/05/22/71/210052271.db2.gz XCUIVDODLIPBRZ-NMWAQIDBSA-N 0 0 380.267 3.084 50 30 GGEARN COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)cc1 ZINC000012421022 209952232 /nfs/dbraw/zinc/95/22/32/209952232.db2.gz FWSICXCLMAWXHR-UHFFFAOYSA-N 0 0 398.444 3.216 50 30 GGEARN CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1cccc(Br)c1 ZINC000012250063 209927359 /nfs/dbraw/zinc/92/73/59/209927359.db2.gz XVVSULXZDDPMIG-CQSZACIVSA-N 0 0 380.238 3.159 50 30 GGEARN N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1Cl ZINC000008246063 209770135 /nfs/dbraw/zinc/77/01/35/209770135.db2.gz ZCVWDLOSIUBMRD-HNNXBMFYSA-N 0 0 385.826 3.380 50 30 GGEARN Cc1sc(NC(=O)CSc2ncc(C#N)c(N)n2)nc1-c1ccccc1 ZINC000007461830 209730406 /nfs/dbraw/zinc/73/04/06/209730406.db2.gz RMTUBFGCVPMDAM-UHFFFAOYSA-N 0 0 382.474 3.093 50 30 GGEARN CC1(C)Cc2c(C#N)c(NC(=O)CC(=O)NCc3ccccc3)sc2CO1 ZINC000006759211 209682041 /nfs/dbraw/zinc/68/20/41/209682041.db2.gz QCOXBBCLHPCSOQ-UHFFFAOYSA-N 0 0 383.473 3.116 50 30 GGEARN COCc1cc(C)nc2sc3c(c21)N[C@H](c1c(C)[nH]c(C#N)c1C)NC3=O ZINC000006659369 209665995 /nfs/dbraw/zinc/66/59/95/209665995.db2.gz PKAOGIXBHBWGJJ-KRWDZBQOSA-N 0 0 381.461 3.422 50 30 GGEARN C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000006584867 209658076 /nfs/dbraw/zinc/65/80/76/209658076.db2.gz YPKUZIQZSIOKDP-YXKDWKSPSA-N 0 0 392.433 3.266 50 30 GGEARN COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1I ZINC000005918136 209621081 /nfs/dbraw/zinc/62/10/81/209621081.db2.gz UHLSBRXKKSBPPQ-UHFFFAOYSA-N 0 0 378.169 3.424 50 30 GGEARN COc1cc(C2N=NC(=S)N2N=CC=Cc2ccco2)cc(OC)c1OC ZINC000005795157 209616832 /nfs/dbraw/zinc/61/68/32/209616832.db2.gz KUQCTFUMFJUOMT-LKIKGXGASA-N 0 0 386.433 3.400 50 30 GGEARN CC(=O)/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S1 ZINC000005796980 209615906 /nfs/dbraw/zinc/61/59/06/209615906.db2.gz UUWKHRONTNSFDH-CXUHLZMHSA-N 0 0 384.417 3.109 50 30 GGEARN N#Cc1c2c(sc1NC(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)CCC2 ZINC000005590432 209604715 /nfs/dbraw/zinc/60/47/15/209604715.db2.gz MQNIJNNPSZDLCD-UHFFFAOYSA-N 0 0 398.444 3.106 50 30 GGEARN O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNOCc1nnsc1Cl ZINC000005224046 209581847 /nfs/dbraw/zinc/58/18/47/209581847.db2.gz NQMQOGQRXKQTTF-UHFFFAOYSA-N 0 0 398.271 3.466 50 30 GGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1 ZINC000005045082 209563192 /nfs/dbraw/zinc/56/31/92/209563192.db2.gz RHBYILWZHNBDSW-FQEVSTJZSA-N 0 0 393.439 3.476 50 30 GGEARN N#Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)c(F)c1 ZINC000004998722 209556659 /nfs/dbraw/zinc/55/66/59/209556659.db2.gz ABDMNFLWVVCZMK-UHFFFAOYSA-N 0 0 388.786 3.221 50 30 GGEARN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000005035088 209560913 /nfs/dbraw/zinc/56/09/13/209560913.db2.gz YZGKPAHIMSMZGZ-NKWDDMGQSA-N 0 0 397.500 3.353 50 30 GGEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)cc1Br ZINC000004916464 209543795 /nfs/dbraw/zinc/54/37/95/209543795.db2.gz PZHVEXQEQSXGOO-JTQLQIEISA-N 0 0 380.238 3.077 50 30 GGEARN CCOc1ccc(/C=N/n2cnc3c4cc(OC)ccc4[nH]c3c2=O)cc1OC ZINC000004843879 209532037 /nfs/dbraw/zinc/53/20/37/209532037.db2.gz XBOUYEZZCJKCSW-FOKLQQMPSA-N 0 0 392.415 3.176 50 30 GGEARN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1F ZINC000004742172 209520549 /nfs/dbraw/zinc/52/05/49/209520549.db2.gz IDCLMHRSHQOAAB-LRDNONRASA-N 0 0 397.402 3.212 50 30 GGEARN CCOc1cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)ccc1OC(F)F ZINC000004716246 209516788 /nfs/dbraw/zinc/51/67/88/209516788.db2.gz YITUXBUVQMUOHH-MRXNPFEDSA-N 0 0 376.363 3.300 50 30 GGEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(N)s1)CCCCCC2 ZINC000004649089 209505997 /nfs/dbraw/zinc/50/59/97/209505997.db2.gz NXTSAQKPPZNSSD-UHFFFAOYSA-N 0 0 379.536 3.443 50 30 GGEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000004632294 209504766 /nfs/dbraw/zinc/50/47/66/209504766.db2.gz MKUWNTOXABMVQG-LJQANCHMSA-N 0 0 380.444 3.475 50 30 GGEARN CCCCCCC(=O)N(O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000004313098 209478823 /nfs/dbraw/zinc/47/88/23/209478823.db2.gz CHDRVAGMAVGMPD-CQSZACIVSA-N 0 0 397.269 3.269 50 30 GGEARN S=C1N=NCN1N=Cc1ccc(COc2ccc(Br)cc2)o1 ZINC000002789505 209385411 /nfs/dbraw/zinc/38/54/11/209385411.db2.gz NMARXDQQBLCYSU-REZTVBANSA-N 0 0 379.239 3.384 50 30 GGEARN Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/NC(N)=S)cc1 ZINC000002777208 209384181 /nfs/dbraw/zinc/38/41/81/209384181.db2.gz HBMVVDQMGMODKA-CIAFOILYSA-N 0 0 399.497 3.083 50 30 GGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2C1 ZINC000002918257 209396416 /nfs/dbraw/zinc/39/64/16/209396416.db2.gz LXEQDYVKCQHRBH-LBPRGKRZSA-N 0 0 393.468 3.369 50 30 GGEARN COCc1cc(C)nc(SCC(=O)Nc2cc(Cl)ccc2O)c1C#N ZINC000002885212 209396057 /nfs/dbraw/zinc/39/60/57/209396057.db2.gz CFAKIDCBFVEDGP-UHFFFAOYSA-N 0 0 377.853 3.498 50 30 GGEARN CNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N ZINC000002872021 209393786 /nfs/dbraw/zinc/39/37/86/209393786.db2.gz VOIFRGUTYZCCSN-UHFFFAOYSA-N 0 0 381.379 3.486 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1O ZINC000002871333 209393561 /nfs/dbraw/zinc/39/35/61/209393561.db2.gz ZNXSPPXEFIUFNY-UHFFFAOYSA-N 0 0 387.490 3.332 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC ZINC000002801428 209386643 /nfs/dbraw/zinc/38/66/43/209386643.db2.gz LRBHXNRXPAVGPK-IBGZPJMESA-N 0 0 383.444 3.401 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002801358 209386240 /nfs/dbraw/zinc/38/62/40/209386240.db2.gz AFCLNVXHMOAGAN-FQEVSTJZSA-N 0 0 381.428 3.309 50 30 GGEARN Cc1ccc(S(=O)(=O)O[C@@H](C)[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002508298 209368843 /nfs/dbraw/zinc/36/88/43/209368843.db2.gz MFRBMNNZDFDJOF-HOTGVXAUSA-N 0 0 398.502 3.191 50 30 GGEARN Cc1ccc(S(=O)(=O)C(/N=C(\Cl)N2CCOCC2)=C(Cl)Cl)cc1 ZINC000002455526 209365510 /nfs/dbraw/zinc/36/55/10/209365510.db2.gz KYGVTBHIXNOUSU-NBVRZTHBSA-N 0 0 397.711 3.300 50 30 GGEARN N#Cc1c2c(sc1NC(=O)CCn1cc(Br)cn1)CCCC2 ZINC000002780707 209383804 /nfs/dbraw/zinc/38/38/04/209383804.db2.gz MURIOCUGKIPGHS-UHFFFAOYSA-N 0 0 379.283 3.486 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(F)c1 ZINC000002779935 209383289 /nfs/dbraw/zinc/38/32/89/209383289.db2.gz WCXZGYKFOWAILR-SFHVURJKSA-N 0 0 377.387 3.122 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(CC)c1C ZINC000002770135 209383369 /nfs/dbraw/zinc/38/33/69/209383369.db2.gz FJKIEWNQQRYFIB-KRWDZBQOSA-N 0 0 387.480 3.010 50 30 GGEARN C#CCOc1ccc(Br)cc1/C=N/NC(=S)NCc1ccco1 ZINC000002669134 209377124 /nfs/dbraw/zinc/37/71/24/209377124.db2.gz QXZZZPNJYXCTKF-VXLYETTFSA-N 0 0 392.278 3.052 50 30 GGEARN Fc1ccc(/C=N/OCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1 ZINC000002420034 209362457 /nfs/dbraw/zinc/36/24/57/209362457.db2.gz COEOUQRNHCLMAU-YSURURNPSA-N 0 0 387.378 3.153 50 30 GGEARN CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C#N)c1C ZINC000002406359 209361564 /nfs/dbraw/zinc/36/15/64/209361564.db2.gz RTZWSZXRZOXHDN-UHFFFAOYSA-N 0 0 390.490 3.243 50 30 GGEARN N#C[C@H](c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1 ZINC000002399367 209360965 /nfs/dbraw/zinc/36/09/65/209360965.db2.gz LXJATJNQASEKPX-GOSISDBHSA-N 0 0 378.457 3.269 50 30 GGEARN COc1cc2[nH]c3c(ncn(/N=C/c4ccccc4Cl)c3=O)c2cc1OC ZINC000002368344 209360604 /nfs/dbraw/zinc/36/06/04/209360604.db2.gz OXESOEFVNDHBLS-LSFURLLWSA-N 0 0 382.807 3.431 50 30 GGEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccccc3)n1C(C)C)c2=O ZINC000002373727 209360245 /nfs/dbraw/zinc/36/02/45/209360245.db2.gz UKTFBZAZGLCEJM-LHLOQNFPSA-N 0 0 397.438 3.151 50 30 GGEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc21 ZINC000002373954 209359565 /nfs/dbraw/zinc/35/95/65/209359565.db2.gz AARFARKWXJXHBX-VTGBELTLSA-N 0 0 376.420 3.170 50 30 GGEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCc2ccccc2C1 ZINC000002319728 209356177 /nfs/dbraw/zinc/35/61/77/209356177.db2.gz ZVOAKPNHWYOFJS-SFHVURJKSA-N 0 0 383.455 3.102 50 30 GGEARN N#Cc1c(N)n(CCNC(=S)Nc2ccccc2)c2nc3ccccc3nc12 ZINC000002310825 209355570 /nfs/dbraw/zinc/35/55/70/209355570.db2.gz XABXPDZUZBHLEL-UHFFFAOYSA-N 0 0 387.472 3.025 50 30 GGEARN CCCCCCCCn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002284767 209355148 /nfs/dbraw/zinc/35/51/48/209355148.db2.gz FFPRIZBXWGHKRO-UHFFFAOYSA-N 0 0 397.523 3.438 50 30 GGEARN CCOc1ccc(/C=N/n2cnc3c4cc(C)ccc4[nH]c3c2=O)cc1OC ZINC000002267301 209353463 /nfs/dbraw/zinc/35/34/63/209353463.db2.gz KSMCBELTSYPZME-FOKLQQMPSA-N 0 0 376.416 3.476 50 30 GGEARN C=CCNC(=S)N/N=C/c1cc(Br)c(OCC)c(OCC)c1 ZINC000002123643 209347604 /nfs/dbraw/zinc/34/76/04/209347604.db2.gz DNLCFHBMKOZMGT-VCHYOVAHSA-N 0 0 386.315 3.231 50 30 GGEARN O=C(NC(NNc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000002050392 209343509 /nfs/dbraw/zinc/34/35/09/209343509.db2.gz RDUVJKHGGFCAPM-UHFFFAOYSA-N 0 0 396.266 3.388 50 30 GGEARN O=C1C[C@H](c2ccccc2)N(N=C2C(=O)Nc3ccc(Br)cc32)C1=O ZINC000001663136 209335976 /nfs/dbraw/zinc/33/59/76/209335976.db2.gz ZXOOGYBGEAWFJT-CQSZACIVSA-N 0 0 398.216 3.131 50 30 GGEARN N#Cc1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000001385429 209324889 /nfs/dbraw/zinc/32/48/89/209324889.db2.gz ILDCYKZQWRFPOL-UHFFFAOYSA-N 0 0 381.257 3.219 50 30 GGEARN CCS(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000010253088 209323727 /nfs/dbraw/zinc/32/37/27/209323727.db2.gz DBNDSCJLSSBCLC-UHFFFAOYSA-N 0 0 388.514 3.473 50 30 GGEARN CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000001246331 209317309 /nfs/dbraw/zinc/31/73/09/209317309.db2.gz ZHPZLFCSPCOMAH-LPYMAVHISA-N 0 0 381.432 3.257 50 30 GGEARN CC(O)=C1C(=O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1 ZINC000001251931 209317828 /nfs/dbraw/zinc/31/78/28/209317828.db2.gz MGCKCVCOGMSODI-GFCCVEGCSA-N 0 0 379.235 3.395 50 30 GGEARN CC1=CC(=O)C=C(C)C1=NOC(=O)c1ccccc1I ZINC000001184728 209312345 /nfs/dbraw/zinc/31/23/45/209312345.db2.gz ZVXCMRUKAUUPAA-UHFFFAOYSA-N 0 0 381.169 3.279 50 30 GGEARN COC(=O)c1cc(NC(C)=C2C(=O)c3ccccc3C2=O)cc(C(=O)OC)c1 ZINC000001144408 209307199 /nfs/dbraw/zinc/30/71/99/209307199.db2.gz KSBBMKZERLIRPF-UHFFFAOYSA-N 0 0 379.368 3.025 50 30 GGEARN Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(I)c1 ZINC000001143431 209307129 /nfs/dbraw/zinc/30/71/29/209307129.db2.gz AAPJOKQVYBEJQK-UFWORHAWSA-N 0 0 391.216 3.172 50 30 GGEARN COCc1cc(C)nc2sc(C(=O)Nc3cc4c(cc3C#N)OCO4)c(N)c21 ZINC000001080169 209298754 /nfs/dbraw/zinc/29/87/54/209298754.db2.gz WNQQXFCOKAOQKC-UHFFFAOYSA-N 0 0 396.428 3.186 50 30 GGEARN CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1 ZINC000001051830 209293805 /nfs/dbraw/zinc/29/38/05/209293805.db2.gz LABJBWNWCXRFNE-GZTJUZNOSA-N 0 0 383.267 3.160 50 30 GGEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1 ZINC000001011661 209289050 /nfs/dbraw/zinc/28/90/50/209289050.db2.gz RDSKESDAKIAMHQ-KQHCDTJNSA-N 0 0 396.424 3.436 50 30 GGEARN CCOC(=O)C1=NN(c2ccccc2)C(=C2C(=O)c3ccccc3C2=O)S1 ZINC000001019410 209288719 /nfs/dbraw/zinc/28/87/19/209288719.db2.gz GVKDXZSWDKPHPT-UHFFFAOYSA-N 0 0 378.409 3.407 50 30 GGEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2C)cc1 ZINC000001012295 209289101 /nfs/dbraw/zinc/28/91/01/209289101.db2.gz JPDYKIGGASBRNF-YBLIXAOFSA-N 0 0 398.440 3.421 50 30 GGEARN COc1cc(C#N)cc(I)c1OC(=O)c1ccccc1 ZINC000001001990 209287750 /nfs/dbraw/zinc/28/77/50/209287750.db2.gz ATOCSVNINXBIMM-UHFFFAOYSA-N 0 0 379.153 3.391 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COC)c1 ZINC000001003013 209287572 /nfs/dbraw/zinc/28/75/72/209287572.db2.gz WZZMXAOQTULYTI-FQEVSTJZSA-N 0 0 385.460 3.373 50 30 GGEARN CCOc1ccc(N=C2NC(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)N2)cc1 ZINC000000987720 209286536 /nfs/dbraw/zinc/28/65/36/209286536.db2.gz UUCWXFZLMKYKDX-QGZVFWFLSA-N 0 0 382.420 3.039 50 30 GGEARN CCN1CCN(c2oc(COc3ccc(Br)cc3)nc2C#N)CC1 ZINC000000934569 209280880 /nfs/dbraw/zinc/28/08/80/209280880.db2.gz DKDMDJASKUUWGG-UHFFFAOYSA-N 0 0 391.269 3.030 50 30 GGEARN CC(C)c1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000000912744 209279557 /nfs/dbraw/zinc/27/95/57/209279557.db2.gz PJIAADISTVZKPR-QGZVFWFLSA-N 0 0 399.450 3.362 50 30 GGEARN CC(C)c1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1 ZINC000000912746 209279604 /nfs/dbraw/zinc/27/96/04/209279604.db2.gz PJIAADISTVZKPR-KRWDZBQOSA-N 0 0 399.450 3.362 50 30 GGEARN Cc1c(/N=C/c2ccc(N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000000880350 209275748 /nfs/dbraw/zinc/27/57/48/209275748.db2.gz JPHYRCOAMMMCGU-XQNSMLJCSA-N 0 0 376.460 3.072 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000000862318 209272615 /nfs/dbraw/zinc/27/26/15/209272615.db2.gz QNLNTDGLIHFAMU-IBGZPJMESA-N 0 0 383.444 3.389 50 30 GGEARN COc1ccc(CCN2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1OC ZINC000000791094 209264873 /nfs/dbraw/zinc/26/48/73/209264873.db2.gz XBYIVXJBDDSFNR-UHFFFAOYSA-N 0 0 395.484 3.068 50 30 GGEARN COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)N2NN=NC2=N1 ZINC000000719213 209261623 /nfs/dbraw/zinc/26/16/23/209261623.db2.gz OHZLAWKDSRRCRP-INIZCTEOSA-N 0 0 395.806 3.248 50 30 GGEARN COCc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c1C#N ZINC000000719963 209262612 /nfs/dbraw/zinc/26/26/12/209262612.db2.gz JJYPSCUAMIDDET-UHFFFAOYSA-N 0 0 380.231 3.120 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC ZINC000000676013 209257560 /nfs/dbraw/zinc/25/75/60/209257560.db2.gz WDPKWELJQRXXBC-IBGZPJMESA-N 0 0 385.460 3.481 50 30 GGEARN CCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000000657453 209255701 /nfs/dbraw/zinc/25/57/01/209255701.db2.gz ZILXIIDAXJNDQH-YBFXNURJSA-N 0 0 382.869 3.368 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc2c(c1)OCO2 ZINC000000654715 209255477 /nfs/dbraw/zinc/25/54/77/209255477.db2.gz XKWZDBJTYATYED-SFHVURJKSA-N 0 0 375.380 3.157 50 30 GGEARN CCOc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000000658056 209256296 /nfs/dbraw/zinc/25/62/96/209256296.db2.gz AMRZFAFTJOFOOZ-KEBDBYFISA-N 0 0 377.853 3.125 50 30 GGEARN Cc1cc(C)nc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)n1 ZINC000000630736 209253050 /nfs/dbraw/zinc/25/30/50/209253050.db2.gz RQYZCRPZIWWTER-UHFFFAOYSA-N 0 0 397.486 3.401 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000000628747 209251857 /nfs/dbraw/zinc/25/18/57/209251857.db2.gz CEGQAJJQEYUQHD-GOSISDBHSA-N 0 0 385.460 3.481 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 ZINC000000626023 209251474 /nfs/dbraw/zinc/25/14/74/209251474.db2.gz FUZFKEXAOMQQBC-CQSZACIVSA-N 0 0 392.249 3.303 50 30 GGEARN COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc(OC)cc1OC)C2=O ZINC000006074086 209233106 /nfs/dbraw/zinc/23/31/06/209233106.db2.gz PDPRCQDZPXPLCO-NVMNQCDNSA-N 0 0 384.384 3.180 50 30 biogenic GGEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1cccnc1 ZINC000005377550 209231295 /nfs/dbraw/zinc/23/12/95/209231295.db2.gz HQTIBPLHNWHEGJ-ODLFYWEKSA-N 0 0 379.393 3.466 50 30 GGEARN COc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)N3CCOCC3)cc1)C2=O ZINC000004478786 209230825 /nfs/dbraw/zinc/23/08/25/209230825.db2.gz YHBQYVWMBDFLTM-UNOMPAQXSA-N 0 0 381.384 3.142 50 30 GGEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O ZINC000005900974 209231906 /nfs/dbraw/zinc/23/19/06/209231906.db2.gz GKHOPXJDOPVNFA-GRSHGNNSSA-N 0 0 384.384 3.262 50 30 biogenic GGEARN CCOc1ccc2c(c1)O/C(=C\c1ccc(OS(C)(=O)=O)c(OC)c1)C2=O ZINC000004478780 209232040 /nfs/dbraw/zinc/23/20/40/209232040.db2.gz FTWKRZSIVPPNAS-ZDLGFXPLSA-N 0 0 390.413 3.049 50 30 GGEARN CCOC(=O)c1cc(I)c(Br)cc1C#N ZINC000263623718 212031096 /nfs/dbraw/zinc/03/10/96/212031096.db2.gz JZYSOHDBTSFFOS-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)[C@@H](C[C@H]5O[C@]54C(C)=O)[C@@H]3CC[C@H]2C1 ZINC000257347462 212028260 /nfs/dbraw/zinc/02/82/60/212028260.db2.gz IKTIOUOCDGDFJO-LAHLPIPOSA-N 0 0 388.504 3.476 50 30 GGEARN C=CCOc1ccc(/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)cc1 ZINC000027022031 209178722 /nfs/dbraw/zinc/17/87/22/209178722.db2.gz HPFOCCVKVHCNBU-GIYAWHNBSA-N 0 0 393.493 3.495 50 30 GGEARN C=CCOc1ccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1 ZINC000027021621 209178346 /nfs/dbraw/zinc/17/83/46/209178346.db2.gz NVAPIMGXYHETKQ-XIHFDNFTSA-N 0 0 387.464 3.434 50 30 GGEARN C=C(C)Cn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCc1ccccc1-3 ZINC000002318482 209171168 /nfs/dbraw/zinc/17/11/68/209171168.db2.gz IVVXSMQBFNXWRT-UHFFFAOYSA-N 0 0 397.525 3.377 50 30 GGEARN C=CCNC(=O)c1c(N)n(CCc2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002445669 209170573 /nfs/dbraw/zinc/17/05/73/209170573.db2.gz CAFBFBXDRSSYDT-UHFFFAOYSA-N 0 0 389.434 3.464 50 30 GGEARN C=CCN1C(=O)/C(=C\c2cccn2-c2ccc(C)c(Cl)c2)C(=O)NC1=S ZINC000017299849 209172231 /nfs/dbraw/zinc/17/22/31/209172231.db2.gz WGDBCZTWBIVNND-GDNBJRDFSA-N 0 0 385.876 3.252 50 30 GGEARN C=C(C)Cn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000000629317 209167294 /nfs/dbraw/zinc/16/72/94/209167294.db2.gz RRNPGLCJRXJQQS-UHFFFAOYSA-N 0 0 394.859 3.084 50 30 GGEARN C=CCOc1ccc(C(=O)N(Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000016741768 209167090 /nfs/dbraw/zinc/16/70/90/209167090.db2.gz VIHPUIMQHNUKIZ-HXUWFJFHSA-N 0 0 399.512 3.389 50 30 GGEARN C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 ZINC000001129169 209169745 /nfs/dbraw/zinc/16/97/45/209169745.db2.gz VOWAPORXSKMQNS-GFCCVEGCSA-N 0 0 394.518 3.006 50 30 GGEARN C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc32)c1 ZINC000001546066 209168955 /nfs/dbraw/zinc/16/89/55/209168955.db2.gz AAKJLRGGTJKAMG-UHFFFAOYSA-N 0 0 393.443 3.405 50 30 fda GGEARN C=CCNC(=O)c1cc(I)ccc1NC(=O)c1ccco1 ZINC000002182487 209169024 /nfs/dbraw/zinc/16/90/24/209169024.db2.gz VVEGPSFXUCVXJI-UHFFFAOYSA-N 0 0 396.184 3.052 50 30 GGEARN C=CCNC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002291388 209168765 /nfs/dbraw/zinc/16/87/65/209168765.db2.gz CEIHNOMFZHRWES-UHFFFAOYSA-N 0 0 387.443 3.139 50 30 GGEARN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OC)c1O ZINC000001006078 209168382 /nfs/dbraw/zinc/16/83/82/209168382.db2.gz DKDXQXKVGKCOMC-OQLLNIDSSA-N 0 0 391.445 3.117 50 30 GGEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccccc2)C1=O ZINC000000783821 209166574 /nfs/dbraw/zinc/16/65/74/209166574.db2.gz VEVPQYNODQMPCH-IBGZPJMESA-N 0 0 386.245 3.442 50 30 GGEARN C=CCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 ZINC000000865026 209166242 /nfs/dbraw/zinc/16/62/42/209166242.db2.gz JOKGJQNRIVKHQV-UHFFFAOYSA-N 0 0 395.528 3.432 50 30 biogenic GGEARN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C1=O ZINC000000664977 209166359 /nfs/dbraw/zinc/16/63/59/209166359.db2.gz ZEJQQLXFOZOLGU-CPNJWEJPSA-N 0 0 393.443 3.350 50 30 GGEARN C=CCn1c(N)cc(=O)nc1S[C@@H](C)C(=O)Nc1cccc2ccccc21 ZINC000000798429 209166138 /nfs/dbraw/zinc/16/61/38/209166138.db2.gz IZMUFTKLFCBJMM-ZDUSSCGKSA-N 0 0 380.473 3.284 50 30 GGEARN C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC ZINC000014009748 209165944 /nfs/dbraw/zinc/16/59/44/209165944.db2.gz NATHKJJGIXNOHX-LDADJPATSA-N 0 0 394.402 3.329 50 30 GGEARN C#CCn1cc(/C=C2\SC(=O)N([C@@H](C)C(=O)OCC)C2=O)c2ccccc21 ZINC000000981117 209165733 /nfs/dbraw/zinc/16/57/33/209165733.db2.gz ABBLQAZPRJSTDT-MFVBVHDHSA-N 0 0 382.441 3.262 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1O ZINC000013124705 209163132 /nfs/dbraw/zinc/16/31/32/209163132.db2.gz RZIFQCBFKYQYCX-UHFFFAOYSA-N 0 0 380.473 3.245 50 30 GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1 ZINC000009109055 209162414 /nfs/dbraw/zinc/16/24/14/209162414.db2.gz HSHKPMFSIZIFBZ-UHFFFAOYSA-N 0 0 379.507 3.254 50 30 GGEARN C=CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000002958642 211881182 /nfs/dbraw/zinc/88/11/82/211881182.db2.gz OSFOPLDMVYARLB-UHFFFAOYSA-N 0 0 378.881 3.146 50 30 GGEARN C=C(C)CN1c2ccccc2[C@@](O)(CC(=O)c2ccc(OC)cc2OC)C1=O ZINC000005425551 209141128 /nfs/dbraw/zinc/14/11/28/209141128.db2.gz DGXCLXPQMBEYGM-QFIPXVFZSA-N 0 0 381.428 3.087 50 30 GGEARN C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)CC)c(Cl)c2)C(=O)NC1=S ZINC000004723870 209140845 /nfs/dbraw/zinc/14/08/45/209140845.db2.gz DYDMBFXZEJLCPR-GJSJWPQCSA-N 0 0 378.881 3.330 50 30 GGEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)NC1=S ZINC000004723742 209140899 /nfs/dbraw/zinc/14/08/99/209140899.db2.gz OOVHJLRKNMLIQQ-QGOAFFKASA-N 0 0 378.453 3.078 50 30 GGEARN C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 ZINC000004856892 209140787 /nfs/dbraw/zinc/14/07/87/209140787.db2.gz BQBHVQHWERILKY-UHFFFAOYSA-N 0 0 395.278 3.166 50 30 GGEARN C=CCn1c(N)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000004785898 209140418 /nfs/dbraw/zinc/14/04/18/209140418.db2.gz SAGSOHWGPDAVHO-UHFFFAOYSA-N 0 0 378.457 3.494 50 30 GGEARN C=CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br ZINC000004755724 209140032 /nfs/dbraw/zinc/14/00/32/209140032.db2.gz YKHUTBQWRZLDMF-RVDMUPIBSA-N 0 0 375.222 3.115 50 30 GGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000004738786 209139892 /nfs/dbraw/zinc/13/98/92/209139892.db2.gz REXJKISOGSBJIV-GOSISDBHSA-N 0 0 381.407 3.486 50 30 GGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000005274793 209139983 /nfs/dbraw/zinc/13/99/83/209139983.db2.gz VGWFNPAXQQIJSL-KRWDZBQOSA-N 0 0 385.370 3.317 50 30 GGEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1 ZINC000005617962 209143132 /nfs/dbraw/zinc/14/31/32/209143132.db2.gz HNOJRKXTOVHQJH-QGOAFFKASA-N 0 0 375.453 3.239 50 30 GGEARN C=CCOc1ccc(/C=c2/sc3nc(-c4cccc(C)c4)nn3c2=O)cc1 ZINC000006174194 209142933 /nfs/dbraw/zinc/14/29/33/209142933.db2.gz ITWLTBSDZGEJSY-QGOAFFKASA-N 0 0 375.453 3.239 50 30 GGEARN CC(C)c1cc(C(=O)N2CCOCC2)c(NC(=O)C#Cc2ccccc2)s1 ZINC000006731257 209141991 /nfs/dbraw/zinc/14/19/91/209141991.db2.gz MPOJTWGASQAJFT-UHFFFAOYSA-N 0 0 382.485 3.334 50 30 GGEARN C=CCn1c2sc3c(c2c(=O)n(Cc2ccccc2)c1=O)CC(C)(C)OC3 ZINC000005274475 209139331 /nfs/dbraw/zinc/13/93/31/209139331.db2.gz KMFJTBJJGFHYOD-UHFFFAOYSA-N 0 0 382.485 3.310 50 30 GGEARN C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(Cl)c2)C(=O)NC1=S ZINC000004723869 209139494 /nfs/dbraw/zinc/13/94/94/209139494.db2.gz DYDMBFXZEJLCPR-VSXLWIIGSA-N 0 0 378.881 3.330 50 30 GGEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccncc1 ZINC000100951324 209139002 /nfs/dbraw/zinc/13/90/02/209139002.db2.gz CSBJOLRNCIZLBR-HNNXBMFYSA-N 0 0 396.472 3.004 50 30 GGEARN C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)OC)C1=O ZINC000004694760 209138483 /nfs/dbraw/zinc/13/84/83/209138483.db2.gz MMOCYYXOLIVDAQ-GZTJUZNOSA-N 0 0 381.409 3.061 50 30 GGEARN C#CCOc1ccc(/C=C2\SC(=N)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000004655875 209138570 /nfs/dbraw/zinc/13/85/70/209138570.db2.gz QEWAIIALPZXNAZ-VZVABOCNSA-N 0 0 378.409 3.483 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)cc1)C(C(=O)OC)=C(C)N2 ZINC000004292274 209138353 /nfs/dbraw/zinc/13/83/53/209138353.db2.gz PFQKTDFHLRJQAB-OAHLLOKOSA-N 0 0 383.473 3.361 50 30 GGEARN C#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC ZINC000004472233 209137943 /nfs/dbraw/zinc/13/79/43/209137943.db2.gz QJDXQNZXTUEFDC-LGMDPLHJSA-N 0 0 378.453 3.312 50 30 GGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC)cc1 ZINC000003637562 209138031 /nfs/dbraw/zinc/13/80/31/209138031.db2.gz GBDJLUSVFWQVKV-SFHVURJKSA-N 0 0 386.473 3.465 50 30 GGEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1cccnc1 ZINC000004292297 209137087 /nfs/dbraw/zinc/13/70/87/209137087.db2.gz VEROYPRWQRXVFT-HNNXBMFYSA-N 0 0 396.472 3.004 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1 ZINC000004593389 209137124 /nfs/dbraw/zinc/13/71/24/209137124.db2.gz VUKBZWNBXAJOJH-UHFFFAOYSA-N 0 0 396.432 3.165 50 30 GGEARN C=CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC ZINC000004560445 209137228 /nfs/dbraw/zinc/13/72/28/209137228.db2.gz KHXKPWJXESFVBE-OAHLLOKOSA-N 0 0 380.828 3.104 50 30 GGEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(C)o2)C1=O ZINC000004545111 209137237 /nfs/dbraw/zinc/13/72/37/209137237.db2.gz LACCAEXCQDJNAK-SFHVURJKSA-N 0 0 390.233 3.344 50 30 GGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)Cc3cccs3)sc2C1 ZINC000022673123 211774480 /nfs/dbraw/zinc/77/44/80/211774480.db2.gz LJUURZKYJFGMSR-UHFFFAOYSA-N 0 0 375.475 3.377 50 30 GGEARN COc1ccc(-c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1OC ZINC000009328183 211631681 /nfs/dbraw/zinc/63/16/81/211631681.db2.gz KXMUDNCYHNYELJ-UHFFFAOYSA-N 0 0 394.456 3.346 50 30 GGEARN CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100895769 211606855 /nfs/dbraw/zinc/60/68/55/211606855.db2.gz IXVDXYHJXXXGGV-UGCQAGLLSA-N 0 0 378.500 3.429 50 30 GGEARN CCOc1ccc(N2C(=O)CS/C2=N/S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000100975239 211609495 /nfs/dbraw/zinc/60/94/95/211609495.db2.gz JVFXYCGRVCYQBR-HTXNQAPBSA-N 0 0 394.449 3.049 50 30 GGEARN C#CCn1c2c(cccc2C)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100909964 211607269 /nfs/dbraw/zinc/60/72/69/211607269.db2.gz FOVOTKBWVCHYIF-DQRAZIAOSA-N 0 0 396.468 3.411 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 ZINC000005205896 211563262 /nfs/dbraw/zinc/56/32/62/211563262.db2.gz CHXDJKBOMLWTBC-SPLOXXLWSA-N 0 0 388.427 3.408 50 30 GGEARN C=CCNC(=O)c1c2c(sc1NC(=O)c1snnc1CC)CCCC2 ZINC000004941917 211554910 /nfs/dbraw/zinc/55/49/10/211554910.db2.gz MOWGXOOCXOLZTE-UHFFFAOYSA-N 0 0 376.507 3.209 50 30 GGEARN N#Cc1c(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2 ZINC000004496277 211545351 /nfs/dbraw/zinc/54/53/51/211545351.db2.gz OAHRPWBQSCLONT-UHFFFAOYSA-N 0 0 392.477 3.440 50 30 GGEARN COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F ZINC000004119725 211531087 /nfs/dbraw/zinc/53/10/87/211531087.db2.gz SXWJJBPNRBZPQW-WMADIVHISA-N 0 0 376.762 3.397 50 30 GGEARN C=CCN1CC(=O)N2[C@H](c3ccccc3C)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002111604 211512558 /nfs/dbraw/zinc/51/25/58/211512558.db2.gz ZKLQCRXEVZDHLA-NZQKXSOJSA-N 0 0 385.467 3.347 50 30 biogenic GGEARN COc1ccccc1NC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2)cnn1C ZINC000100563851 211388138 /nfs/dbraw/zinc/38/81/38/211388138.db2.gz QEEJQGBRRZKRTF-RGVLZGJSSA-N 0 0 379.376 3.340 50 30 GGEARN O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C1=C2Nc3ccccc3N2CCC1=O ZINC000100509649 211386982 /nfs/dbraw/zinc/38/69/82/211386982.db2.gz OMNRVTCSTIAGOK-UHFFFAOYSA-N 0 0 384.779 3.303 50 30 GGEARN N#Cc1cccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)CC2)c1 ZINC000098212853 211380455 /nfs/dbraw/zinc/38/04/55/211380455.db2.gz NYMXREMGPHWKSJ-UHFFFAOYSA-N 0 0 389.434 3.486 50 30 GGEARN N#Cc1ccc(C(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)CC2)cc1 ZINC000098212825 211380077 /nfs/dbraw/zinc/38/00/77/211380077.db2.gz QDQCSVVEDNEIJF-UHFFFAOYSA-N 0 0 377.473 3.409 50 30 GGEARN N#Cc1ccccc1C(=O)N1CCC[C@H](c2nccn2Cc2cscn2)C1 ZINC000095376253 211230569 /nfs/dbraw/zinc/23/05/69/211230569.db2.gz SESWIDDLAYZSCG-INIZCTEOSA-N 0 0 377.473 3.279 50 30 GGEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@H]1c1ccc(C(N)=O)s1 ZINC000082039624 211159055 /nfs/dbraw/zinc/15/90/55/211159055.db2.gz LVZGGUSTWHAMRF-KRWDZBQOSA-N 0 0 392.484 3.346 50 30 GGEARN N#Cc1c(N)nc2c(c1-c1cc3ccccc3o1)CN(C(=O)[C@H]1CCCO1)CC2 ZINC000072151812 211078798 /nfs/dbraw/zinc/07/87/98/211078798.db2.gz HDFJYDGHFBHERC-GOSISDBHSA-N 0 0 388.427 3.012 50 30 GGEARN CN(C)c1ncc(-c2c(C#N)c(N)nc3c2CN(c2ccccc2F)CC3)s1 ZINC000072127470 211071975 /nfs/dbraw/zinc/07/19/75/211071975.db2.gz HICWGLHYUAFCFI-UHFFFAOYSA-N 0 0 394.479 3.427 50 30 GGEARN COc1cc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)cc(OC)c1OC ZINC000071765368 211060522 /nfs/dbraw/zinc/06/05/22/211060522.db2.gz JXUOEEJBKBNCIZ-UHFFFAOYSA-N 0 0 379.420 3.235 50 30 GGEARN N#Cc1c(N)nc(-c2cc(CN3CCOCC3)cs2)cc1-c1ccc(O)cc1 ZINC000071745375 211053108 /nfs/dbraw/zinc/05/31/08/211053108.db2.gz HHEBCSMEOROGIX-UHFFFAOYSA-N 0 0 392.484 3.469 50 30 GGEARN COc1[nH]c2cn(C3CCCC3)c(=O)c-2cc1CNc1nc(C)cc(C)c1C#N ZINC000071707833 211051259 /nfs/dbraw/zinc/05/12/59/211051259.db2.gz KRHYVTVIICTXFE-UHFFFAOYSA-N 0 0 391.475 3.484 50 30 GGEARN N#Cc1c(N)nc(-c2ccccc2OCC(N)=O)cc1-c1ccc(F)cc1F ZINC000071551806 211049789 /nfs/dbraw/zinc/04/97/89/211049789.db2.gz MVTBNRXGVKVRLG-UHFFFAOYSA-N 0 0 380.354 3.012 50 30 GGEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCC3=CCCCC3)o2)o1 ZINC000071288060 211043663 /nfs/dbraw/zinc/04/36/63/211043663.db2.gz RJQHFAVIYQCYCN-UHFFFAOYSA-N 0 0 390.465 3.359 50 30 GGEARN N#Cc1cc2c(=O)n(Cc3cc(-c4ccccc4Cl)no3)ccc2nc1O ZINC000067975103 211031944 /nfs/dbraw/zinc/03/19/44/211031944.db2.gz BUUNWEROURTPNS-UHFFFAOYSA-N 0 0 378.775 3.330 50 30 GGEARN COc1cccc(-c2c[nH]nc2C2CCN(C(=O)c3ccc(C#N)nc3)CC2)c1 ZINC000067872817 211026192 /nfs/dbraw/zinc/02/61/92/211026192.db2.gz AMYOPWRSAYELDF-UHFFFAOYSA-N 0 0 387.443 3.372 50 30 GGEARN CCSc1ncc(-c2cc(-c3ccc(O)c(OC)c3)nc(N)c2C#N)cn1 ZINC000067695125 211017340 /nfs/dbraw/zinc/01/73/40/211017340.db2.gz GFXXVECETBBKKR-UHFFFAOYSA-N 0 0 379.445 3.486 50 30 GGEARN COc1cc(NC(=O)c2cc3ccccc3o/c2=N\OC(C)=O)cc(OC)c1 ZINC000067341975 211008430 /nfs/dbraw/zinc/00/84/30/211008430.db2.gz KBMQOAULHJCSFZ-XDOYNYLZSA-N 0 0 382.372 3.081 50 30 GGEARN N#Cc1cccc(Cn2c3ccsc3c(=O)n(-c3cccc(F)c3)c2=O)c1 ZINC000067258277 211005103 /nfs/dbraw/zinc/00/51/03/211005103.db2.gz ZYZGLNCUFSBZHS-UHFFFAOYSA-N 0 0 377.400 3.273 50 30 GGEARN N#Cc1cc2c(=O)n3ccccc3nc2n(-c2cccc(Cl)c2Cl)c1=O ZINC000027023046 210509520 /nfs/dbraw/zinc/50/95/20/210509520.db2.gz XAZQKSDTMLTGKF-UHFFFAOYSA-N 0 0 383.194 3.177 50 30 GGEARN N#Cc1cccc(C(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCOCC3)s2)c1 ZINC000020784194 210361856 /nfs/dbraw/zinc/36/18/56/210361856.db2.gz GQKSWFPNCQCEGO-KRWDZBQOSA-N 0 0 395.484 3.069 50 30 GGEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCOCC3)sc2C1 ZINC000019799474 210298147 /nfs/dbraw/zinc/29/81/47/210298147.db2.gz WOFNWSYQGGEDJA-CQSZACIVSA-N 0 0 375.538 3.432 50 30 GGEARN CCCc1cc(NCCCN2CCOCC2)n2c3ccccc3nc2c1C#N ZINC000019808923 210297680 /nfs/dbraw/zinc/29/76/80/210297680.db2.gz IOWOQHPRCPCINP-UHFFFAOYSA-N 0 0 377.492 3.446 50 30 GGEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccccc1C(F)(F)F ZINC000019874523 210304111 /nfs/dbraw/zinc/30/41/11/210304111.db2.gz GJDDITFTZQBNQB-UHFFFAOYSA-N 0 0 387.346 3.444 50 30 GGEARN Cc1ccccc1Cn1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1=O ZINC000005269158 220853465 /nfs/dbraw/zinc/85/34/65/220853465.db2.gz OBZDVMQHLWGKKH-UHFFFAOYSA-N 0 0 388.383 3.237 50 30 GGEARN COc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(OC)c(OC)c2)cc1 ZINC000008657174 533552462 /nfs/dbraw/zinc/55/24/62/533552462.db2.gz OEVRPTQZGRIXMC-GRWXYWTESA-N 0 0 399.472 3.178 50 30 GGEARN Cc1cc(C)c(C#N)c(N2CCC[C@@]3(CCC(=O)N(Cc4cccnc4)C3)C2)n1 ZINC000072411816 136169710 /nfs/dbraw/zinc/16/97/10/136169710.db2.gz ASPIOJGSNIIWON-HSZRJFAPSA-N 0 0 389.503 3.374 50 30 GGEARN N#Cc1ccc(N2CCN(Cc3cnc(C4CCCCC4)nc3)CC2=O)cc1 ZINC000082098721 136173573 /nfs/dbraw/zinc/17/35/73/136173573.db2.gz FOHRAKXSVRVJEQ-UHFFFAOYSA-N 0 0 375.476 3.245 50 30 GGEARN Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)n1 ZINC000091644134 136176960 /nfs/dbraw/zinc/17/69/60/136176960.db2.gz PVHFAKYCVWXQSF-UHFFFAOYSA-N 0 0 389.503 3.108 50 30 GGEARN Cc1cc(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)nc(C)c1C#N ZINC000091690527 136177128 /nfs/dbraw/zinc/17/71/28/136177128.db2.gz TVYMRXXRIGWJGO-UHFFFAOYSA-N 0 0 389.503 3.374 50 30 GGEARN CCc1nc2cc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)ccc2[nH]1 ZINC000097675262 136188524 /nfs/dbraw/zinc/18/85/24/136188524.db2.gz QGCXPURBXZJLDD-UHFFFAOYSA-N 0 0 389.463 3.182 50 30 GGEARN COc1ccccc1N1CCN(c2oc(COc3ccccc3)nc2C#N)CC1 ZINC000027664634 221657802 /nfs/dbraw/zinc/65/78/02/221657802.db2.gz SVDPNMJFFDHMKV-UHFFFAOYSA-N 0 0 390.443 3.460 50 30 GGEARN Brc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)cc1 ZINC000002959124 518214362 /nfs/dbraw/zinc/21/43/62/518214362.db2.gz DFVDFEDKQQRURC-SRZZPIQSSA-N 0 0 387.237 3.381 50 30 GGEARN C#CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2)C1=O ZINC000032103022 518271208 /nfs/dbraw/zinc/27/12/08/518271208.db2.gz YUNDARUXYJJQQL-HSZRJFAPSA-N 0 0 382.423 3.438 50 30 GGEARN C#CCN1c2ccccc2[C@@]2(CC(=O)Nc3c2cnn3Cc2ccc(C)cc2)C1=O ZINC000032090476 518273114 /nfs/dbraw/zinc/27/31/14/518273114.db2.gz KVOAMFNXFUFPQZ-XMMPIXPASA-N 0 0 396.450 3.497 50 30 GGEARN C#CCN1c2ccccc2[C@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)C1=O ZINC000020721626 518273559 /nfs/dbraw/zinc/27/35/59/518273559.db2.gz XCQMTDKVRRZLFD-QHCPKHFHSA-N 0 0 398.422 3.139 50 30 GGEARN C#CCOc1cc([C@H]2CC(=O)Nc3nc(N4CCOCC4)sc32)ccc1OC ZINC000036360863 518318738 /nfs/dbraw/zinc/31/87/38/518318738.db2.gz AMFYOEYNJOWHIL-CQSZACIVSA-N 0 0 399.472 3.124 50 30 GGEARN C#CCOc1cccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncccn2)c1 ZINC000020721524 518332635 /nfs/dbraw/zinc/33/26/35/518332635.db2.gz HUHLOQORDOCNAU-SFHVURJKSA-N 0 0 391.456 3.407 50 30 GGEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)c1 ZINC000032103709 518333379 /nfs/dbraw/zinc/33/33/79/518333379.db2.gz SCCUPZUYSBMSCL-MRXNPFEDSA-N 0 0 389.415 3.115 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)[C@@H]1COc2ccccc2O1 ZINC000100910427 518340953 /nfs/dbraw/zinc/34/09/53/518340953.db2.gz LDJHHHGNQBUVRE-NFFVOIMASA-N 0 0 394.452 3.002 50 30 GGEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc2ccccc2oc1=O ZINC000100910188 518340998 /nfs/dbraw/zinc/34/09/98/518340998.db2.gz JZVSNEGCQATHSP-DQRAZIAOSA-N 0 0 390.420 3.192 50 30 GGEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000101042129 518342106 /nfs/dbraw/zinc/34/21/06/518342106.db2.gz UENBTCAXJMLUIW-MRCUWXFGSA-N 0 0 398.509 3.097 50 30 GGEARN C#CCn1c2ccc([N+](=O)[O-])cc2s/c1=N/C(=O)c1cccc(OC)c1OC ZINC000101034616 518345293 /nfs/dbraw/zinc/34/52/93/518345293.db2.gz IXVPDVWEKKUBRJ-FMQUCBEESA-N 0 0 397.412 3.003 50 30 GGEARN C/C(=N/OCc1nc2c3c4c(sc3ncn2n1)CN(C)CC4)c1cccs1 ZINC000019950315 518457701 /nfs/dbraw/zinc/45/77/01/518457701.db2.gz BTDHDNHRLWSKQH-JJFYIABZSA-N 0 0 398.517 3.329 50 30 GGEARN CC(N=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(O)cc1 ZINC000059502988 518466629 /nfs/dbraw/zinc/46/66/29/518466629.db2.gz SJCDBWCNZBXLPX-PCLIKHOPSA-N 0 0 395.511 3.394 50 30 GGEARN CN=C(Nc1ccc(OC)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000095531866 518569144 /nfs/dbraw/zinc/56/91/44/518569144.db2.gz ZOLNFCCSQGKUKD-MRXNPFEDSA-N 0 0 387.436 3.297 50 30 GGEARN C=C(C)C(C)(C)C(=O)N1CCC[C@@H](N2CCN(c3ccccc3OC)CC2)C1 ZINC000072159127 518586393 /nfs/dbraw/zinc/58/63/93/518586393.db2.gz YGPAGYYIVPVRAR-LJQANCHMSA-N 0 0 385.552 3.411 50 30 GGEARN C=C(C)C(C)(C)C(=O)N1CCC[C@H](N2CCN(c3ccccc3OC)CC2)C1 ZINC000072159126 518586431 /nfs/dbraw/zinc/58/64/31/518586431.db2.gz YGPAGYYIVPVRAR-IBGZPJMESA-N 0 0 385.552 3.411 50 30 GGEARN C=C(C)CN(CC)C(=O)c1cn([C@H](C)CC)cc(C(=O)NCc2ccco2)c1=O ZINC000014991370 518596993 /nfs/dbraw/zinc/59/69/93/518596993.db2.gz XEGROBBDNLUGEO-MRXNPFEDSA-N 0 0 399.491 3.381 50 30 GGEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cccc(C)c3C)CC2)C1=O ZINC000014878961 518601160 /nfs/dbraw/zinc/60/11/60/518601160.db2.gz RFSNRGNEBWCWNE-QHCPKHFHSA-N 0 0 397.519 3.432 50 30 GGEARN C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3nc[nH]n3)c(C)c2cc1Cl ZINC000009303982 518610954 /nfs/dbraw/zinc/61/09/54/518610954.db2.gz MPUCBXHFLKWICN-UHFFFAOYSA-N 0 0 388.811 3.009 50 30 GGEARN C=C(C)COc1ccccc1NC(=O)NCc1csc(N2CCOCC2)n1 ZINC000095531656 518622617 /nfs/dbraw/zinc/62/26/17/518622617.db2.gz NQQGWHVLWLSIEY-UHFFFAOYSA-N 0 0 388.493 3.256 50 30 GGEARN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)OCC)CC4)[C@H]3C[C@@H]12 ZINC000020609731 518661487 /nfs/dbraw/zinc/66/14/87/518661487.db2.gz VLIDGLKYDMEAAQ-NFSXTHTRSA-N 0 0 390.524 3.075 50 30 biogenic GGEARN C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCc2ccccn2)C1 ZINC000012308276 518689680 /nfs/dbraw/zinc/68/96/80/518689680.db2.gz BBKFCXFINCZESS-LJQANCHMSA-N 0 0 381.520 3.376 50 30 GGEARN C=CCC1(OC)CCN(C(=O)c2cc(Cn3cnc4ccccc43)n[nH]2)CC1 ZINC000067819012 518690692 /nfs/dbraw/zinc/69/06/92/518690692.db2.gz PVJJBXCJWFKRMN-UHFFFAOYSA-N 0 0 379.464 3.005 50 30 GGEARN C=CCN(C(=O)Nc1ccc(OC)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100165703 518735345 /nfs/dbraw/zinc/73/53/45/518735345.db2.gz WBKFONJOMMXZKR-GOSISDBHSA-N 0 0 397.406 3.186 50 30 GGEARN C=CCN(CC=C)C(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000013693062 518760343 /nfs/dbraw/zinc/76/03/43/518760343.db2.gz XHNAYLIARFFABX-UHFFFAOYSA-N 0 0 394.512 3.111 50 30 GGEARN C=CCN(Cc1ccccc1OC)C(=O)[C@H](C)n1cnc2ccccc2c1=O ZINC000055371481 518788619 /nfs/dbraw/zinc/78/86/19/518788619.db2.gz YGEDONQXCOLUQX-INIZCTEOSA-N 0 0 377.444 3.181 50 30 GGEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc2c(c1)OCO2 ZINC000004943827 518797542 /nfs/dbraw/zinc/79/75/42/518797542.db2.gz GUTHNNINQLPKLY-UHFFFAOYSA-N 0 0 393.399 3.302 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccccc1OC ZINC000004943659 518799565 /nfs/dbraw/zinc/79/95/65/518799565.db2.gz NPVKQLGATKEFBY-UHFFFAOYSA-N 0 0 379.416 3.339 50 30 GGEARN C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)N=C1SCC(=O)NCCC ZINC000002184462 518832581 /nfs/dbraw/zinc/83/25/81/518832581.db2.gz PGAXBHAXIACTEC-RVDMUPIBSA-N 0 0 377.897 3.325 50 30 GGEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000001425147 518837180 /nfs/dbraw/zinc/83/71/80/518837180.db2.gz UGFHQEFWIXHOCA-SFHVURJKSA-N 0 0 397.406 3.186 50 30 GGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1nccs1 ZINC000100849185 518842821 /nfs/dbraw/zinc/84/28/21/518842821.db2.gz SHKDKPRHXNUCMB-AJMWVYNUSA-N 0 0 390.465 3.429 50 30 GGEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1nccs1 ZINC000100411276 518842965 /nfs/dbraw/zinc/84/29/65/518842965.db2.gz KAXCTNGJCCJIJX-PWNVGIJBSA-N 0 0 390.465 3.429 50 30 GGEARN C=CCN1C(=O)[C@](NC(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000019938946 518848095 /nfs/dbraw/zinc/84/80/95/518848095.db2.gz BGWFSVYUQJVLCI-IBGZPJMESA-N 0 0 387.361 3.150 50 30 GGEARN C=CCN1C[C@H](C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)CC1=O ZINC000055212170 518872599 /nfs/dbraw/zinc/87/25/99/518872599.db2.gz QYAWZHDPGYKRGM-QGZVFWFLSA-N 0 0 377.444 3.220 50 30 GGEARN C=CCNC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002284329 518931954 /nfs/dbraw/zinc/93/19/54/518931954.db2.gz HCCAONYGWNRXAF-UHFFFAOYSA-N 0 0 375.407 3.270 50 30 GGEARN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O ZINC000012662892 518974851 /nfs/dbraw/zinc/97/48/51/518974851.db2.gz QJVPNSHEBXUWLZ-JAIQZWGSSA-N 0 0 396.395 3.428 50 30 biogenic GGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1 ZINC000102493261 519041792 /nfs/dbraw/zinc/04/17/92/519041792.db2.gz RDEZBKKYORPHKF-LFVOPCPISA-N 0 0 397.427 3.221 50 30 GGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102883011 519047466 /nfs/dbraw/zinc/04/74/66/519047466.db2.gz OSHLRTDATJAHOC-NHFXJNLRSA-N 0 0 393.439 3.320 50 30 GGEARN C=CCOc1cccc(CN(CC)C(=O)Cc2ccc(N3CCNC3=O)cc2)c1 ZINC000055108347 519052564 /nfs/dbraw/zinc/05/25/64/519052564.db2.gz OPBJHRHBYGZCIX-UHFFFAOYSA-N 0 0 393.487 3.372 50 30 GGEARN C=CCOc1ccccc1/C=c1\sc2nc(/C=C/c3cccs3)nn2c1=O ZINC000027022091 519066086 /nfs/dbraw/zinc/06/60/86/519066086.db2.gz ZDVWZMBQSXOSJW-GIYAWHNBSA-N 0 0 393.493 3.495 50 30 GGEARN C=CCOc1ccccc1CN1CCN(Cc2ccccc2F)[C@H](CCO)C1 ZINC000077345010 519071329 /nfs/dbraw/zinc/07/13/29/519071329.db2.gz ZFWARBPBYQFCDQ-OAQYLSRUSA-N 0 0 384.495 3.459 50 30 GGEARN C=CCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)NC1CC1 ZINC000017081190 519186858 /nfs/dbraw/zinc/18/68/58/519186858.db2.gz NRJZZSNGWINRPH-UHFFFAOYSA-N 0 0 396.875 3.206 50 30 GGEARN C=CCn1c(N)cc(=O)nc1S[C@H](C)C(=O)Nc1cccc2ccccc21 ZINC000000798430 519196246 /nfs/dbraw/zinc/19/62/46/519196246.db2.gz IZMUFTKLFCBJMM-CYBMUJFWSA-N 0 0 380.473 3.284 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cnccn1 ZINC000002376254 519215231 /nfs/dbraw/zinc/21/52/31/519215231.db2.gz JJOIUCYJIUYISS-UHFFFAOYSA-N 0 0 386.868 3.305 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 ZINC000001135633 519221747 /nfs/dbraw/zinc/22/17/47/519221747.db2.gz JOBPWWPCWJWPPK-UHFFFAOYSA-N 0 0 396.432 3.165 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccn1 ZINC000014111431 519225685 /nfs/dbraw/zinc/22/56/85/519225685.db2.gz BEWKFDAPOUOKMZ-UHFFFAOYSA-N 0 0 386.868 3.305 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nccs2)nc2sc(CC)cc2c1=O ZINC000002180584 519227150 /nfs/dbraw/zinc/22/71/50/519227150.db2.gz BKXSQBRFVNYOJG-UHFFFAOYSA-N 0 0 392.531 3.394 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nccs2)nc2sc(C)c(C)c2c1=O ZINC000002225251 519227322 /nfs/dbraw/zinc/22/73/22/519227322.db2.gz KSSCIHXZERFNRY-UHFFFAOYSA-N 0 0 392.531 3.448 50 30 GGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cccnc1 ZINC000009304404 519258235 /nfs/dbraw/zinc/25/82/35/519258235.db2.gz RTIYFQGNXSCIAH-GFCCVEGCSA-N 0 0 386.506 3.410 50 30 GGEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)[C@@H]1COc2ccccc2O1 ZINC000100909799 519258979 /nfs/dbraw/zinc/25/89/79/519258979.db2.gz PCHUXFVHFOCGPU-JHBCHSCWSA-N 0 0 382.441 3.165 50 30 GGEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)COc1ccccc1 ZINC000100874243 519260982 /nfs/dbraw/zinc/26/09/82/519260982.db2.gz GDSJSBBLXAAKOZ-MRCUWXFGSA-N 0 0 382.441 3.182 50 30 GGEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccn3)nc21 ZINC000000968980 519264236 /nfs/dbraw/zinc/26/42/36/519264236.db2.gz KQNWFDBHVQRIFK-UHFFFAOYSA-N 0 0 376.445 3.291 50 30 GGEARN C=CCn1ccc2c(OCC(=O)Nc3cccc(NC(C)=O)c3)cccc2c1=O ZINC000004584243 519282513 /nfs/dbraw/zinc/28/25/13/519282513.db2.gz XDRFJMFLFRQFRV-UHFFFAOYSA-N 0 0 391.427 3.163 50 30 GGEARN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000101302503 519448392 /nfs/dbraw/zinc/44/83/92/519448392.db2.gz WOKHJGHJZFGSLS-SMXHQDLGSA-N 0 0 380.535 3.067 50 30 GGEARN CC(=O)Oc1ccc(OC(C)=O)c2c1C(=O)C(Cl)=C(Nc1ccccc1)C2=O ZINC000100257016 519759219 /nfs/dbraw/zinc/75/92/19/519759219.db2.gz OKGPBNAYRJHUCV-UHFFFAOYSA-N 0 0 399.786 3.479 50 30 GGEARN CCCNC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100154773 519906936 /nfs/dbraw/zinc/90/69/36/519906936.db2.gz GECAXDPXBRHREC-UHFFFAOYSA-N 0 0 396.487 3.275 50 30 GGEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(C)=O ZINC000012419577 519912930 /nfs/dbraw/zinc/91/29/30/519912930.db2.gz NGRNJDZEMYQDRM-LJQANCHMSA-N 0 0 396.409 3.499 50 30 GGEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(C)=O ZINC000012419580 519913687 /nfs/dbraw/zinc/91/36/87/519913687.db2.gz NGRNJDZEMYQDRM-IBGZPJMESA-N 0 0 396.409 3.499 50 30 GGEARN CCCCCCCCCCOCCOCCOCCOCCOCCO ZINC000014880431 520022215 /nfs/dbraw/zinc/02/22/15/520022215.db2.gz QAXPOSPGRHYIHE-UHFFFAOYSA-N 0 0 378.550 3.202 50 30 in-vitro GGEARN CCCCCCCN1C(=O)C[C@H](C(N)=O)S/C1=N\c1ccc(OC)cc1 ZINC000097959683 520051952 /nfs/dbraw/zinc/05/19/52/520051952.db2.gz KOHICFWDDLAQNQ-BSBNDGSWSA-N 0 0 377.510 3.473 50 30 GGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1 ZINC000013127337 520327197 /nfs/dbraw/zinc/32/71/97/520327197.db2.gz RXTKTDKJDFNEIE-IBGZPJMESA-N 0 0 396.443 3.095 50 30 GGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1 ZINC000013127335 520329498 /nfs/dbraw/zinc/32/94/98/520329498.db2.gz RXTKTDKJDFNEIE-LJQANCHMSA-N 0 0 396.443 3.095 50 30 GGEARN CCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000002361847 520364412 /nfs/dbraw/zinc/36/44/12/520364412.db2.gz PGGNAUMJIOHQEJ-HYARGMPZSA-N 0 0 387.505 3.491 50 30 GGEARN CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000001297559 520395831 /nfs/dbraw/zinc/39/58/31/520395831.db2.gz IMVCADNWVXAQDC-SILNSSARSA-N 0 0 382.449 3.052 50 30 GGEARN CCOC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000033345038 520395990 /nfs/dbraw/zinc/39/59/90/520395990.db2.gz QSIIDEAKIOJSEV-HEHNFIMWSA-N 0 0 396.476 3.360 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C ZINC000033936396 520502993 /nfs/dbraw/zinc/50/29/93/520502993.db2.gz WPPMTBIZQLKTPS-XVSDVWIESA-N 0 0 397.471 3.171 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C ZINC000020028964 520503317 /nfs/dbraw/zinc/50/33/17/520503317.db2.gz WPPMTBIZQLKTPS-IRWQIABSSA-N 0 0 397.471 3.171 50 30 GGEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000020028818 520791986 /nfs/dbraw/zinc/79/19/86/520791986.db2.gz ODTDCIUSBOZBIQ-NRFANRHFSA-N 0 0 394.471 3.396 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1 ZINC000100640855 520794792 /nfs/dbraw/zinc/79/47/92/520794792.db2.gz NBBYVFLGUROWEE-HXUWFJFHSA-N 0 0 398.478 3.289 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 ZINC000020028897 520795431 /nfs/dbraw/zinc/79/54/31/520795431.db2.gz FLBYURHJLWFNCW-IBGZPJMESA-N 0 0 386.879 3.167 50 30 GGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770240 520824796 /nfs/dbraw/zinc/82/47/96/520824796.db2.gz UKVXRONDAJVAQF-BTYIYWSLSA-N 0 0 396.487 3.408 50 30 biogenic GGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100074348 520825777 /nfs/dbraw/zinc/82/57/77/520825777.db2.gz HZERHYRRUCVMGY-UZLBHIALSA-N 0 0 396.487 3.408 50 30 GGEARN CC1=C(C(N)=S)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(N1)c1ccccc1C2=O ZINC000103120551 520829413 /nfs/dbraw/zinc/82/94/13/520829413.db2.gz CCBDMPHSGFWZSQ-MRXNPFEDSA-N 0 0 377.425 3.449 50 30 GGEARN CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000002769616 520854341 /nfs/dbraw/zinc/85/43/41/520854341.db2.gz STOYPDPCOLFTMI-XSFVSMFZSA-N 0 0 389.477 3.136 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2F)cc1 ZINC000004820137 520878383 /nfs/dbraw/zinc/87/83/83/520878383.db2.gz DLPMELIZSACKRM-IBGZPJMESA-N 0 0 399.418 3.449 50 30 GGEARN CCOC(=O)N1C[C@H](C)C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]1C ZINC000031871150 520973062 /nfs/dbraw/zinc/97/30/62/520973062.db2.gz UHQXUOPXEWVVTK-FMVACOBOSA-N 0 0 379.373 3.158 50 30 GGEARN CCOc1ccc(C[C@H]2S/C(=N\N=C/c3ccc(N(C)C)cc3)NC2=O)cc1 ZINC000019774999 521012291 /nfs/dbraw/zinc/01/22/91/521012291.db2.gz BCBBFXHPTFDVOM-HBEGMLAUSA-N 0 0 396.516 3.316 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccccc1F ZINC000014944761 521090066 /nfs/dbraw/zinc/09/00/66/521090066.db2.gz IDCLMHRSHQOAAB-CKNLXJGOSA-N 0 0 397.402 3.212 50 30 GGEARN CCOC(=O)[C@@]1(C)C(=NNc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1 ZINC000100207716 521177329 /nfs/dbraw/zinc/17/73/29/521177329.db2.gz SNJFPRTZCVKAJF-YYTOJMEDSA-N 0 0 399.834 3.046 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccco2)c1 ZINC000006197072 521317324 /nfs/dbraw/zinc/31/73/24/521317324.db2.gz ZQTKRYABORHHPZ-GOSISDBHSA-N 0 0 385.416 3.293 50 30 GGEARN CCCc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)cc2)cc1 ZINC000017081520 521407367 /nfs/dbraw/zinc/40/73/67/521407367.db2.gz PSCDLCAUOFPNOO-HMAPJEAMSA-N 0 0 398.488 3.350 50 30 GGEARN CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000013843789 521513693 /nfs/dbraw/zinc/51/36/93/521513693.db2.gz NXYBGHIJYXTCCA-BIXSNLIQSA-N 0 0 378.500 3.429 50 30 GGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2c[nH]c3ccccc23)[C@@H]1c1cccs1 ZINC000102748841 521754851 /nfs/dbraw/zinc/75/48/51/521754851.db2.gz RCCQTYXDHIAYJU-GHNGSUTGSA-N 0 0 395.484 3.213 50 30 GGEARN COC(=O)c1ccc(/C=C2/Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)cc1 ZINC000037857376 521934219 /nfs/dbraw/zinc/93/42/19/521934219.db2.gz FHBUBKBWIZJUJX-XDHOZWIPSA-N 0 0 379.412 3.391 50 30 GGEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)cc1 ZINC000020624323 521937505 /nfs/dbraw/zinc/93/75/05/521937505.db2.gz FHBUBKBWIZJUJX-UNOMPAQXSA-N 0 0 379.412 3.391 50 30 GGEARN COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1O ZINC000019826240 521986770 /nfs/dbraw/zinc/98/67/70/521986770.db2.gz HTEAUZCUYHSDJH-OEAKJJBVSA-N 0 0 383.492 3.178 50 30 GGEARN COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC ZINC000032619378 522004694 /nfs/dbraw/zinc/00/46/94/522004694.db2.gz GVKHYHCKHXZCBK-HAHDFKILSA-N 0 0 383.492 3.173 50 30 GGEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019535997 522162543 /nfs/dbraw/zinc/16/25/43/522162543.db2.gz WXNOZWVRIJRBOE-LJQANCHMSA-N 0 0 383.444 3.393 50 30 GGEARN CN(C)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)cc1 ZINC000009505016 522244312 /nfs/dbraw/zinc/24/43/12/522244312.db2.gz CNKJRDKGPQLBLN-JLTOFOAXSA-N 0 0 375.432 3.353 50 30 GGEARN COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002238308 522256559 /nfs/dbraw/zinc/25/65/59/522256559.db2.gz AGLSSNILSSDGRE-CVEARBPZSA-N 0 0 382.464 3.195 50 30 GGEARN COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1 ZINC000102695449 522630917 /nfs/dbraw/zinc/63/09/17/522630917.db2.gz GIJBBKJVURIRHU-JYJNAYRXSA-N 0 0 382.464 3.051 50 30 GGEARN COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccccc1 ZINC000013658508 522740175 /nfs/dbraw/zinc/74/01/75/522740175.db2.gz VSKSWPNWWLVQMD-XMHGGMMESA-N 0 0 388.840 3.006 50 30 GGEARN COc1cc(OC)c([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc1OC ZINC000100791143 522832736 /nfs/dbraw/zinc/83/27/36/522832736.db2.gz GKCNNNATZCTQPY-AWEZNQCLSA-N 0 0 394.379 3.076 50 30 biogenic GGEARN COc1cc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000020085960 522968389 /nfs/dbraw/zinc/96/83/89/522968389.db2.gz CZVXHFGIUBQERJ-OAHLLOKOSA-N 0 0 399.447 3.342 50 30 GGEARN COc1ccc(-c2csc(C3=C(N)N(C4CCCC4)CC3=O)n2)cc1OC ZINC000013550669 523161057 /nfs/dbraw/zinc/16/10/57/523161057.db2.gz UOLYOUSXLXCRTI-UHFFFAOYSA-N 0 0 385.489 3.282 50 30 GGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000017081524 523179221 /nfs/dbraw/zinc/17/92/21/523179221.db2.gz NDAVQSLSCWRXRQ-WSDLNYQXSA-N 0 0 398.488 3.323 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(OC)c1 ZINC000006160478 523276254 /nfs/dbraw/zinc/27/62/54/523276254.db2.gz HKGFIQFDOYENMA-LJQANCHMSA-N 0 0 399.418 3.449 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(OC)c1 ZINC000006160479 523277521 /nfs/dbraw/zinc/27/75/21/523277521.db2.gz HKGFIQFDOYENMA-IBGZPJMESA-N 0 0 399.418 3.449 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(O)cc1 ZINC000006621551 523283093 /nfs/dbraw/zinc/28/30/93/523283093.db2.gz MBOMPKGQVGZXQS-IBGZPJMESA-N 0 0 397.427 3.016 50 30 GGEARN COCCCN1C(=O)CS/C1=N\c1c(C)nn(Cc2ccc(F)cc2)c1C ZINC000017079653 523286174 /nfs/dbraw/zinc/28/61/74/523286174.db2.gz GZGWYHKRBNSPCE-VZCXRCSSSA-N 0 0 390.484 3.287 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccs2)cc1 ZINC000102878649 523377190 /nfs/dbraw/zinc/37/71/90/523377190.db2.gz AUMSWUMVHQBOFD-ASBLKLPYSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccnc2)cc1 ZINC000102649184 523377633 /nfs/dbraw/zinc/37/76/33/523377633.db2.gz XPUWOTQFIMLFCU-LFVOPCPISA-N 0 0 387.395 3.112 50 30 GGEARN COc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1OC ZINC000019909825 523400223 /nfs/dbraw/zinc/40/02/23/523400223.db2.gz JYJAITQMASHBJO-ZZXKWVIFSA-N 0 0 391.217 3.428 50 30 GGEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N(C)C)ccc3C2=O)c(OC)c1OC ZINC000012662641 523422040 /nfs/dbraw/zinc/42/20/40/523422040.db2.gz BTWKSFYMCKEUEB-YVLHZVERSA-N 0 0 399.399 3.389 50 30 biogenic GGEARN COc1ccc(C=C2SC(=O)N=C2Nc2ccccc2)cc1OCC(N)=O ZINC000072401598 523429546 /nfs/dbraw/zinc/42/95/46/523429546.db2.gz QWVZLNPWYHCQKF-YBEGLDIGSA-N 0 0 383.429 3.291 50 30 GGEARN COc1ccc(/C=N/N=C2\SCC(=O)N2Cc2ccc(F)cc2)c(OC)c1 ZINC000033361948 523440419 /nfs/dbraw/zinc/44/04/19/523440419.db2.gz KQGPFQKXVQDGJL-QLBZYLJCSA-N 0 0 387.436 3.308 50 30 GGEARN COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(C)c3)S2)cc1OC ZINC000012843737 523440436 /nfs/dbraw/zinc/44/04/36/523440436.db2.gz VOLHGSNUIJVMMA-AGKWGAAGSA-N 0 0 383.473 3.176 50 30 GGEARN COc1ccc(Br)cc1/C=N/N1CCN(c2ccccn2)CC1 ZINC000100857629 523491416 /nfs/dbraw/zinc/49/14/16/523491416.db2.gz FFPPHRSSJJRTAY-DEDYPNTBSA-N 0 0 375.270 3.009 50 30 GGEARN COc1ccc(C(=O)C=CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000100301593 523543743 /nfs/dbraw/zinc/54/37/43/523543743.db2.gz SOQGZNZDHSBZQN-SEYXRHQNSA-N 0 0 393.443 3.310 50 30 GGEARN CN=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000100578156 523671735 /nfs/dbraw/zinc/67/17/35/523671735.db2.gz CSUBDTNLTNCFMQ-OAHLLOKOSA-N 0 0 375.400 3.237 50 30 GGEARN CN=C(Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100646999 523672789 /nfs/dbraw/zinc/67/27/89/523672789.db2.gz JJLJGQZRNRLTCN-MRXNPFEDSA-N 0 0 387.436 3.107 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1 ZINC000102926569 523789457 /nfs/dbraw/zinc/78/94/57/523789457.db2.gz HLDNCBLIFUTFNT-GROYHEBESA-N 0 0 387.457 3.133 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)cc1 ZINC000102799206 523789699 /nfs/dbraw/zinc/78/96/99/523789699.db2.gz YDUQOICPILWFMY-UYTDBDHRSA-N 0 0 375.808 3.310 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1 ZINC000013161798 523790677 /nfs/dbraw/zinc/79/06/77/523790677.db2.gz RVSXHSFPESUDDY-IBGZPJMESA-N 0 0 381.428 3.228 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Cl)c1 ZINC000102798566 523791562 /nfs/dbraw/zinc/79/15/62/523791562.db2.gz AZBWFXYFRSVUGO-IDTYTIONSA-N 0 0 377.849 3.470 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Cl)c1 ZINC000102798565 523791781 /nfs/dbraw/zinc/79/17/81/523791781.db2.gz AZBWFXYFRSVUGO-DPEHCCBOSA-N 0 0 377.849 3.470 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Cl)c1 ZINC000005045115 523791838 /nfs/dbraw/zinc/79/18/38/523791838.db2.gz BIQCSPSKZSPBKE-MRXNPFEDSA-N 0 0 375.808 3.466 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1 ZINC000017246009 523793693 /nfs/dbraw/zinc/79/36/93/523793693.db2.gz MVMYRKXEWKMYDT-LJQANCHMSA-N 0 0 396.443 3.094 50 30 GGEARN CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000036366660 523917008 /nfs/dbraw/zinc/91/70/08/523917008.db2.gz HLFDAUAPUYEZDM-HXUWFJFHSA-N 0 0 392.459 3.177 50 30 GGEARN CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000036366659 523920305 /nfs/dbraw/zinc/92/03/05/523920305.db2.gz HLFDAUAPUYEZDM-FQEVSTJZSA-N 0 0 392.459 3.177 50 30 GGEARN COc1ccc(CCCNC(=O)c2ccc(N3CCC(C#N)CC3)nc2)cc1 ZINC000067433901 523937704 /nfs/dbraw/zinc/93/77/04/523937704.db2.gz IEBYIQKYKPAWPP-UHFFFAOYSA-N 0 0 378.476 3.193 50 30 GGEARN CN(C)/C=C1\S/C(=N\S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O ZINC000013843602 523968337 /nfs/dbraw/zinc/96/83/37/523968337.db2.gz RVSUBSDJJSFHLD-PIVKVMHHSA-N 0 0 393.534 3.042 50 30 GGEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000013748060 524020630 /nfs/dbraw/zinc/02/06/30/524020630.db2.gz NLGUWFXQBPUYAE-AGIUAZGDSA-N 0 0 398.444 3.457 50 30 GGEARN CN1c2ccccc2[C@@](CC(=O)N2CCC(C#N)CC2)(Cc2ccccc2)C1=O ZINC000071712279 524036103 /nfs/dbraw/zinc/03/61/03/524036103.db2.gz PFUYAZKJXLBDFF-DEOSSOPVSA-N 0 0 387.483 3.296 50 30 GGEARN COc1ccc(C[C@H]2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1 ZINC000054198340 524157344 /nfs/dbraw/zinc/15/73/44/524157344.db2.gz ODKPGXPOBANCMD-FNLSEGDXSA-N 0 0 378.457 3.341 50 30 GGEARN Cc1cccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C2=O)c1C ZINC000013573248 524533250 /nfs/dbraw/zinc/53/32/50/524533250.db2.gz SDKNZXVRLGXNIW-QGZVFWFLSA-N 0 0 378.457 3.427 50 30 GGEARN Cc1cc(C)nc(NC(=NC(=S)Nc2ccccc2)NCc2cccnc2)n1 ZINC000014157645 524576879 /nfs/dbraw/zinc/57/68/79/524576879.db2.gz VLFPMLNAURFEQE-UHFFFAOYSA-N 0 0 391.504 3.443 50 30 GGEARN C[C@H]1CN(S(=O)(=O)c2ccc(/C=C/C(=O)c3ccccc3)s2)C[C@H](C)O1 ZINC000068677158 524658563 /nfs/dbraw/zinc/65/85/63/524658563.db2.gz AFRGOOVDPLUBJM-VFDMCBIDSA-N 0 0 391.514 3.442 50 30 GGEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000005445805 524804504 /nfs/dbraw/zinc/80/45/04/524804504.db2.gz BEATVPNQNPHFCV-UZLBHIALSA-N 0 0 393.439 3.453 50 30 GGEARN COc1ccc(OCC(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)cc1 ZINC000004725399 524938739 /nfs/dbraw/zinc/93/87/39/524938739.db2.gz CTVMHVXGAGQXBP-UHFFFAOYSA-N 0 0 383.231 3.439 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccnc2)no1 ZINC000102926867 525047959 /nfs/dbraw/zinc/04/79/59/525047959.db2.gz IJCCKAFMIUYWIN-GHNGSUTGSA-N 0 0 375.384 3.313 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccccc2)cc1 ZINC000009375038 525228079 /nfs/dbraw/zinc/22/80/79/525228079.db2.gz PTOZSOMXBLKLOY-YJBOKZPZSA-N 0 0 390.439 3.171 50 30 GGEARN COc1ccc([C@H](C#N)N2CCN([C@@H](C#N)c3ccc(OC)cc3)CC2)cc1 ZINC000019866114 525284839 /nfs/dbraw/zinc/28/48/39/525284839.db2.gz LAWXUGNCFXSFTO-VXKWHMMOSA-N 0 0 376.460 3.151 50 30 GGEARN Cc1ccc(OCCOCCOc2ccc(/C=N/n3cnnc3)cc2)cc1C ZINC000002969706 525424592 /nfs/dbraw/zinc/42/45/92/525424592.db2.gz XGENUJBETQZYCA-ZVHZXABRSA-N 0 0 380.448 3.252 50 30 GGEARN COc1ccc2[nH]c(=O)c(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2c1 ZINC000085876537 525477460 /nfs/dbraw/zinc/47/74/60/525477460.db2.gz BIUOILNKRHBXSX-RIYZIHGNSA-N 0 0 377.396 3.376 50 30 biogenic GGEARN COc1ccc2c(c1)CCC/C2=N\OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000017282473 525510384 /nfs/dbraw/zinc/51/03/84/525510384.db2.gz VZHFKKPARILZTM-HTXNQAPBSA-N 0 0 385.332 3.409 50 30 GGEARN COc1ccc2cc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)c(=O)[nH]c2c1 ZINC000085876344 525620597 /nfs/dbraw/zinc/62/05/97/525620597.db2.gz TUGZYCLFXWQTHK-RIYZIHGNSA-N 0 0 377.396 3.376 50 30 biogenic GGEARN COc1ccc2cc(CN=Nc3nnc4c5ccccc5[nH]c4n3)c(=O)[nH]c2c1 ZINC000009344614 525621627 /nfs/dbraw/zinc/62/16/27/525621627.db2.gz VJNQKWNZRYKPGK-UFFVCSGVSA-N 0 0 385.387 3.215 50 30 GGEARN Cc1ccc(S(=O)(=O)O[C@H](C)[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000085878652 525625805 /nfs/dbraw/zinc/62/58/05/525625805.db2.gz MFRBMNNZDFDJOF-IYBDPMFKSA-N 0 0 398.502 3.191 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000104108912 525944241 /nfs/dbraw/zinc/94/42/41/525944241.db2.gz LZRCLJKKZBECSF-SELCWUDQSA-N 0 0 385.847 3.453 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000102541326 525944856 /nfs/dbraw/zinc/94/48/56/525944856.db2.gz KXHPVBMSCFSQEG-NHFXJNLRSA-N 0 0 385.423 3.407 50 30 GGEARN Cc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)o1 ZINC000004655993 525963908 /nfs/dbraw/zinc/96/39/08/525963908.db2.gz JRGDSLHPYVEBSD-RCCKNPSSSA-N 0 0 383.500 3.224 50 30 GGEARN CSc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000020028862 526062303 /nfs/dbraw/zinc/06/23/03/526062303.db2.gz WUGUMESBKUVGHH-HXUWFJFHSA-N 0 0 398.528 3.235 50 30 GGEARN COc1cccc(NC(=S)NC(=N)Nc2nc(C)c3cc(C)c(C)cc3n2)c1 ZINC000017197062 526205488 /nfs/dbraw/zinc/20/54/88/526205488.db2.gz AAROIZVNSIYZOA-UHFFFAOYSA-N 0 0 394.504 3.496 50 30 GGEARN Cc1ccc2c(c1C)NC(=O)/C2=N\NS(=O)(=O)c1ccc2ccccc2c1 ZINC000017077552 526221145 /nfs/dbraw/zinc/22/11/45/526221145.db2.gz ASMJJAHDWQCPCM-UHFFFAOYSA-N 0 0 379.441 3.091 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000005593674 526269481 /nfs/dbraw/zinc/26/94/81/526269481.db2.gz DUBCBTCHDPNMKB-IBGZPJMESA-N 0 0 389.386 3.394 50 30 GGEARN Cc1nn(CSc2nnc(C)n2/N=C/c2cccc(F)c2)c(C)c1[N+](=O)[O-] ZINC000002733236 526284470 /nfs/dbraw/zinc/28/44/70/526284470.db2.gz YCGSRQGWYUEIFL-QGMBQPNBSA-N 0 0 389.416 3.079 50 30 GGEARN Cc1nn(Cc2ccccc2)c(C)c1/C=N\NS(=O)(=O)c1ccc(C)cc1 ZINC000033390337 526293515 /nfs/dbraw/zinc/29/35/15/526293515.db2.gz BXTZDFLDSPPEJT-BKUYFWCQSA-N 0 0 382.489 3.169 50 30 GGEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)s1 ZINC000102802852 526354716 /nfs/dbraw/zinc/35/47/16/526354716.db2.gz QHNZWSSIOWWGPH-UYTDBDHRSA-N 0 0 377.425 3.473 50 30 GGEARN O=C(OCCOCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1cccnc1 ZINC000002570459 526420335 /nfs/dbraw/zinc/42/03/35/526420335.db2.gz WXXKXDHUEWQHPP-UHFFFAOYSA-N 0 0 381.219 3.426 50 30 GGEARN N#Cc1nc(=O)n(-c2cccc(C(F)(F)F)c2)c(N)c1N=Cc1ccsc1 ZINC000100406785 526515942 /nfs/dbraw/zinc/51/59/42/526515942.db2.gz KNLPPOQTRJRHBE-UJDRTZDMSA-N 0 0 389.362 3.348 50 30 GGEARN C=CCNC(=O)c1ccccc1NC(=O)CN1c2cccc3cccc(c23)C1=O ZINC000003644840 526660774 /nfs/dbraw/zinc/66/07/74/526660774.db2.gz MTLJAIKYZSGPKQ-UHFFFAOYSA-N 0 0 385.423 3.355 50 30 GGEARN N#Cc1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3ccccc3)o2)cc1 ZINC000004652408 526677981 /nfs/dbraw/zinc/67/79/81/526677981.db2.gz DYWBBCSUVKBETB-BKUYFWCQSA-N 0 0 381.413 3.043 50 30 GGEARN N#Cc1cccnc1N1CCC(n2ccnc2-c2cc(C#CCO)cs2)CC1 ZINC000077358755 526752256 /nfs/dbraw/zinc/75/22/56/526752256.db2.gz ALHRHUCRDAOSGB-UHFFFAOYSA-N 0 0 389.484 3.064 50 30 GGEARN N=C(NOC(=O)COc1ccccc1Cl)c1ccc(Br)cc1 ZINC000004725321 526809133 /nfs/dbraw/zinc/80/91/33/526809133.db2.gz LYKGQVRJNVQDIA-UHFFFAOYSA-N 0 0 383.629 3.345 50 30 GGEARN N=C(NOC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccc(Br)c1 ZINC000004832060 526810439 /nfs/dbraw/zinc/81/04/39/526810439.db2.gz LLUCSGPSKYEBGJ-UHFFFAOYSA-N 0 0 398.600 3.488 50 30 GGEARN Cc1sc2c(c1C)C(=O)C(=CNc1nc(C)cc(Cl)n1)S(=O)(=O)N2C ZINC000095676594 526887174 /nfs/dbraw/zinc/88/71/74/526887174.db2.gz SWZBGEJWVHYDMJ-UXBLZVDNSA-N 0 0 398.897 3.033 50 30 GGEARN O=C(COc1ccc(Br)cc1)ONC(=O)c1ccc(Cl)cc1 ZINC000022170867 526949075 /nfs/dbraw/zinc/94/90/75/526949075.db2.gz BRCVTRGNRJFODM-UHFFFAOYSA-N 0 0 384.613 3.370 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 ZINC000102860606 526950619 /nfs/dbraw/zinc/95/06/19/526950619.db2.gz FVTATMMZMVRWCU-GHNGSUTGSA-N 0 0 395.390 3.127 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccccc1 ZINC000102859853 526951058 /nfs/dbraw/zinc/95/10/58/526951058.db2.gz USXDVGXLSJKKBV-NHFXJNLRSA-N 0 0 387.439 3.395 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102879594 526955163 /nfs/dbraw/zinc/95/51/63/526955163.db2.gz TXXBUOSWWYADDH-SELCWUDQSA-N 0 0 378.359 3.436 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000102898429 526955321 /nfs/dbraw/zinc/95/53/21/526955321.db2.gz ALOBKEYDIARBRO-SELCWUDQSA-N 0 0 378.359 3.436 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F ZINC000102898430 526955349 /nfs/dbraw/zinc/95/53/49/526955349.db2.gz ALOBKEYDIARBRO-GHNGSUTGSA-N 0 0 378.359 3.436 50 30 GGEARN Oc1cccc2c1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCc3ccco3)n2)C1 ZINC000245256058 526959820 /nfs/dbraw/zinc/95/98/20/526959820.db2.gz NBQZZMQMYBVCCQ-XEZPLFJOSA-N 0 0 397.866 3.258 50 30 GGEARN O=C1CCCC2=C1[C@@H](c1ccccc1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000020673903 526967940 /nfs/dbraw/zinc/96/79/40/526967940.db2.gz RMGUNHOCPRYYJC-QGZVFWFLSA-N 0 0 376.460 3.325 50 30 GGEARN O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000100420993 527180986 /nfs/dbraw/zinc/18/09/86/527180986.db2.gz GQQMMIPCMCKSTF-SMDDNHRTSA-N 0 0 384.819 3.408 50 30 GGEARN Cc1nc2n(n1)C(Nc1ccc(Br)cc1)=NC[C@H]2Cc1ccncc1 ZINC000066088539 527186029 /nfs/dbraw/zinc/18/60/29/527186029.db2.gz WYDRAMUTMONFHU-CQSZACIVSA-N 0 0 397.280 3.209 50 30 GGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(CC)cc3)no2)c1=O ZINC000038487847 527285738 /nfs/dbraw/zinc/28/57/38/527285738.db2.gz DSJCWSRFMWQUEB-UHFFFAOYSA-N 0 0 388.427 3.010 50 30 GGEARN O=[N+]([O-])c1ccc(N=NCc2ccc(COC[C@H]3CCCO3)o2)c([N+](=O)[O-])c1 ZINC000020436515 527360126 /nfs/dbraw/zinc/36/01/26/527360126.db2.gz JSTCLLOKRDGYFY-UHPUNMKFSA-N 0 0 390.352 3.238 50 30 GGEARN O=c1c(C=[NH+]CCCO)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000018123306 527449494 /nfs/dbraw/zinc/44/94/94/527449494.db2.gz BZUNBFKGDKCZLT-FYJGNVAPSA-N 0 0 378.457 3.244 50 30 GGEARN O=c1c(C=[NH+]C[C@@H]2CCCO2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000100718250 527449804 /nfs/dbraw/zinc/44/98/04/527449804.db2.gz ITCGAWSXFRCAGK-LUKZVCJISA-N 0 0 396.394 3.392 50 30 GGEARN O=C(NCC#CCN1CCc2ccccc2C1)c1cccc(Br)c1 ZINC000070641602 527546407 /nfs/dbraw/zinc/54/64/07/527546407.db2.gz DSAZPNJQHQJBME-UHFFFAOYSA-N 0 0 383.289 3.241 50 30 GGEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@@H]2C(=O)NCc2cccs2)CC1 ZINC000299784858 527663747 /nfs/dbraw/zinc/66/37/47/527663747.db2.gz IFRCTTIYPNLKIS-LJQANCHMSA-N 0 0 378.497 3.045 50 30 GGEARN CC1(C)C[C@]1(C(=O)N1CCN(c2ncccc2C#N)CC1)c1ccccc1F ZINC000215325617 534938749 /nfs/dbraw/zinc/93/87/49/534938749.db2.gz SHQYXIFOWLZCRM-JOCHJYFZSA-N 0 0 378.451 3.109 50 30 GGEARN CCOc1ccc(Br)cc1[C@@H]1C(C(C)=O)C(C)=Nc2ncnn21 ZINC000000959057 564181977 /nfs/dbraw/zinc/18/19/77/564181977.db2.gz BPEKPOGMMBBACM-OAHLLOKOSA-N 0 0 377.242 3.317 50 30 GGEARN NC1=C(c2ccc(I)cc2)C(=O)c2ccccc2C1=O ZINC000001283121 564184504 /nfs/dbraw/zinc/18/45/04/564184504.db2.gz OOGKFOBSDVJHFJ-UHFFFAOYSA-N 0 0 375.165 3.040 50 30 GGEARN Cc1ccc(S(=O)(=O)O[C@H](c2ccccc2F)C(F)(F)[N+](=O)[O-])cc1 ZINC000002995970 564192166 /nfs/dbraw/zinc/19/21/66/564192166.db2.gz ALTZTRZPAFHGNQ-CQSZACIVSA-N 0 0 375.324 3.450 50 30 GGEARN C=CCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 ZINC000003176293 564193294 /nfs/dbraw/zinc/19/32/94/564193294.db2.gz YJMUHPQABQJDJS-UHFFFAOYSA-N 0 0 399.299 3.491 50 30 GGEARN C=CCSc1nnc([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC ZINC000003125268 564193467 /nfs/dbraw/zinc/19/34/67/564193467.db2.gz MPTXFSMTNSGXBS-LLVKDONJSA-N 0 0 386.930 3.269 50 30 GGEARN O=C(/C=C/N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1)C(F)(F)F ZINC000004175664 564201127 /nfs/dbraw/zinc/20/11/27/564201127.db2.gz FKUYLYZJOQMFRZ-CRALRDPISA-N 0 0 391.187 3.497 50 30 GGEARN CNc1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O ZINC000004667414 564205065 /nfs/dbraw/zinc/20/50/65/564205065.db2.gz FPEJLRXAFSOLOG-QHHAFSJGSA-N 0 0 388.217 3.476 50 30 GGEARN CNC(=O)N(O)[C@@H]1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C ZINC000004795070 564207122 /nfs/dbraw/zinc/20/71/22/564207122.db2.gz ICPPDMHGHUJJGK-UWONZBIMSA-N 0 0 384.552 3.211 50 30 GGEARN N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 ZINC000004783692 564207579 /nfs/dbraw/zinc/20/75/79/564207579.db2.gz DPTFRUYEDMCUIL-CYBMUJFWSA-N 0 0 384.233 3.312 50 30 GGEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)cc1Br ZINC000004916473 564209570 /nfs/dbraw/zinc/20/95/70/564209570.db2.gz PZHVEXQEQSXGOO-SNVBAGLBSA-N 0 0 380.238 3.077 50 30 GGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(C)cc1C ZINC000005370141 564215201 /nfs/dbraw/zinc/21/52/01/564215201.db2.gz OQHFUICNNOATNX-NOJWBWKLSA-N 0 0 380.535 3.013 50 30 GGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(C)cc1C ZINC000005370139 564215324 /nfs/dbraw/zinc/21/53/24/564215324.db2.gz OQHFUICNNOATNX-PSEQUABUSA-N 0 0 380.535 3.013 50 30 GGEARN COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)cc1 ZINC000005445713 564216341 /nfs/dbraw/zinc/21/63/41/564216341.db2.gz JGMPHXXHQBQCOS-HNNXBMFYSA-N 0 0 388.217 3.324 50 30 GGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1C ZINC000005488305 564216520 /nfs/dbraw/zinc/21/65/20/564216520.db2.gz TXKOMLCMGVWBOR-AYGAQVIVSA-N 0 0 386.926 3.050 50 30 GGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000005515991 564217265 /nfs/dbraw/zinc/21/72/65/564217265.db2.gz VXIILHSVWHOTKA-SFWGKQECSA-N 0 0 393.317 3.005 50 30 GGEARN COc1cc(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1OC ZINC000005526564 564217732 /nfs/dbraw/zinc/21/77/32/564217732.db2.gz ACQBQSCGXXFDRY-QGMBQPNBSA-N 0 0 376.210 3.387 50 30 GGEARN COc1ccc(C(=O)NC(=S)Nc2cccc(C#N)c2)cc1Br ZINC000005986296 564220525 /nfs/dbraw/zinc/22/05/25/564220525.db2.gz BSVNIQSDRFWMCB-UHFFFAOYSA-N 0 0 390.262 3.456 50 30 GGEARN COc1ccc(OC)c(S(=O)(=O)N/N=C/c2ccc(Cl)cc2Cl)c1 ZINC000006736244 564227126 /nfs/dbraw/zinc/22/71/26/564227126.db2.gz MSCSGGNDKZIRLD-GIJQJNRQSA-N 0 0 389.260 3.323 50 30 GGEARN CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000011859812 564266367 /nfs/dbraw/zinc/26/63/67/564266367.db2.gz XPBZOGHDQKRVNM-DVRQTUGZSA-N 0 0 384.529 3.491 50 30 GGEARN Cc1ccc(NC(CSC(N)=O)=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012514734 564267822 /nfs/dbraw/zinc/26/78/22/564267822.db2.gz DGPUXVNELHIIMU-UHFFFAOYSA-N 0 0 377.491 3.315 50 30 GGEARN Cc1ccc2c(c1Br)C(=NNc1ccccc1[N+](=O)[O-])C(=O)N2 ZINC000012462637 564267846 /nfs/dbraw/zinc/26/78/46/564267846.db2.gz NRXKTLJODXQASG-UHFFFAOYSA-N 0 0 375.182 3.434 50 30 GGEARN Cc1ncc(CO)c(/C=N/N=C\c2c[nH]c3ccc(Br)cc23)c1O ZINC000016192969 564292250 /nfs/dbraw/zinc/29/22/50/564292250.db2.gz VUNPHZMHMCYIOX-OXGXFOOWSA-N 0 0 387.237 3.285 50 30 GGEARN Cn1c2ccc(Br)cc2c2nnc(N=NCc3ccc(O)cc3)nc21 ZINC000031857601 564393726 /nfs/dbraw/zinc/39/37/26/564393726.db2.gz UAXSLOYVUIRGLD-OCKHKDLRSA-N 0 0 397.236 3.431 50 30 GGEARN COC(=O)c1ccc(C(=O)OC)c(/N=C/c2cc(Br)ccc2O)c1 ZINC000044835838 564474003 /nfs/dbraw/zinc/47/40/03/564474003.db2.gz VIGPHMSPIVETGW-DJKKODMXSA-N 0 0 392.205 3.479 50 30 GGEARN O=S(=O)(NCC#CCOc1cccc(C(F)(F)F)c1)c1cccs1 ZINC000090610482 564870256 /nfs/dbraw/zinc/87/02/56/564870256.db2.gz DLINBWQVCYZFGR-UHFFFAOYSA-N 0 0 375.393 3.128 50 30 GGEARN N#Cc1ccnc(O[C@@H]2CCCN(C(=O)c3ccccc3Br)C2)c1 ZINC000575612542 566277096 /nfs/dbraw/zinc/27/70/96/566277096.db2.gz LFQXFQCZHGYBBW-CQSZACIVSA-N 0 0 386.249 3.399 50 30 GGEARN COc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019762567 570216984 /nfs/dbraw/zinc/21/69/84/570216984.db2.gz UTNYSOCKZWJDOU-UWJYYQICSA-N 0 0 397.471 3.385 50 30 biogenic GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C(C(=O)OC)=C(C)N2 ZINC000008132291 570218125 /nfs/dbraw/zinc/21/81/25/570218125.db2.gz FQHTVZXNZZKITA-CQSZACIVSA-N 0 0 387.436 3.192 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1sccc1C)C(C(=O)OC)=C(C)N2 ZINC000008133006 570218222 /nfs/dbraw/zinc/21/82/22/570218222.db2.gz XBZRBEKYMFYAHC-LBPRGKRZSA-N 0 0 389.502 3.422 50 30 GGEARN C=CCOc1ccc(-c2nonc2NC(=O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000012409971 570236720 /nfs/dbraw/zinc/23/67/20/570236720.db2.gz YYGUNNLTTZUDQB-UHFFFAOYSA-N 0 0 396.359 3.227 50 30 GGEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)[C@@H]1CCCO1 ZINC000012408396 570236729 /nfs/dbraw/zinc/23/67/29/570236729.db2.gz YYLAPWNRQGFWKY-KRWDZBQOSA-N 0 0 388.489 3.241 50 30 GGEARN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(C)Cc1ccon1)C2 ZINC000014752895 570245751 /nfs/dbraw/zinc/24/57/51/570245751.db2.gz UCWRTNRQXYWHNW-SFHVURJKSA-N 0 0 397.523 3.063 50 30 GGEARN C#CCN(CC=C)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C ZINC000015064000 570246785 /nfs/dbraw/zinc/24/67/85/570246785.db2.gz JOTBHLQDWXLELV-UHFFFAOYSA-N 0 0 385.533 3.134 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccncc1 ZINC000000778529 570250393 /nfs/dbraw/zinc/25/03/93/570250393.db2.gz VVQVUUSEYQMTEY-UHFFFAOYSA-N 0 0 394.504 3.323 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccccc2)nc2sc(C)cc2c1=O ZINC000000784844 570250812 /nfs/dbraw/zinc/25/08/12/570250812.db2.gz NOYGLEAFUQHLLO-UHFFFAOYSA-N 0 0 385.514 3.361 50 30 GGEARN C=CCn1c(=O)c2c(nc1SCC(=O)N1CCCC1)sc1c2CCCC1 ZINC000001803376 570252404 /nfs/dbraw/zinc/25/24/04/570252404.db2.gz XKVOMZSGNOYPIU-UHFFFAOYSA-N 0 0 389.546 3.237 50 30 GGEARN Cc1cc(OCC(=O)Nc2cccc(C#N)c2)nc(N2CCc3ccccc3C2)n1 ZINC000048986150 570256253 /nfs/dbraw/zinc/25/62/53/570256253.db2.gz PFQHOCMFOVWJDI-UHFFFAOYSA-N 0 0 399.454 3.237 50 30 GGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1 ZINC000002055341 570272991 /nfs/dbraw/zinc/27/29/91/570272991.db2.gz BKYOUCPBPNGNBP-FQEVSTJZSA-N 0 0 385.460 3.243 50 30 GGEARN C=CCSc1nnc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)s1 ZINC000002695069 570273822 /nfs/dbraw/zinc/27/38/22/570273822.db2.gz SDRXSWWCTJZSMM-VOTSOKGWSA-N 0 0 393.490 3.494 50 30 GGEARN C=CCOc1ccccc1CN1CCN(Cc2cccc(C)n2)[C@@H](CCO)C1 ZINC000019743539 570282838 /nfs/dbraw/zinc/28/28/38/570282838.db2.gz NWCJYCVDTHHLCZ-QFIPXVFZSA-N 0 0 381.520 3.024 50 30 GGEARN C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCCN1CCOCC1 ZINC000020547919 570283352 /nfs/dbraw/zinc/28/33/52/570283352.db2.gz DJDCRVPBVPRTFF-UHFFFAOYSA-N 0 0 377.492 3.177 50 30 GGEARN Cc1ccc(C)c(C(=O)Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]c2=O)c1 ZINC000004822008 570289030 /nfs/dbraw/zinc/28/90/30/570289030.db2.gz POMDLOKRJMTKSF-ZSOIEALJSA-N 0 0 382.332 3.251 50 30 GGEARN CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O ZINC000053368328 570312883 /nfs/dbraw/zinc/31/28/83/570312883.db2.gz PRMBGFSQBQSFDA-UHFFFAOYSA-N 0 0 381.480 3.019 50 30 GGEARN CC1(C)Cc2c(C#N)c(OCC(=O)N3CCCC3)nc(-c3ccccc3)c2CO1 ZINC000012324921 570315495 /nfs/dbraw/zinc/31/54/95/570315495.db2.gz PTXRTSSXSLKSLL-UHFFFAOYSA-N 0 0 391.471 3.473 50 30 GGEARN C=CCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100166960 570324692 /nfs/dbraw/zinc/32/46/92/570324692.db2.gz IAPMVXQLSJGNCU-GOSISDBHSA-N 0 0 397.406 3.186 50 30 GGEARN Cc1nn(CCNS(=O)(=O)c2ccc(C#N)cc2)c(C)c1-c1ccsc1 ZINC000575615605 570353814 /nfs/dbraw/zinc/35/38/14/570353814.db2.gz RFQBODLGWHPXTJ-UHFFFAOYSA-N 0 0 386.502 3.079 50 30 GGEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 ZINC000004889190 570356563 /nfs/dbraw/zinc/35/65/63/570356563.db2.gz DTBUPBBUEMGDBU-JKSUJKDBSA-N 0 0 382.464 3.051 50 30 GGEARN CCOc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(OC)cc3)NC2=O)cc1 ZINC000004075936 570356713 /nfs/dbraw/zinc/35/67/13/570356713.db2.gz STQPTUFNEXIVLO-LANLRWRYSA-N 0 0 383.473 3.258 50 30 GGEARN CNc1nc(=NN=Cc2cc([N+](=O)[O-])ccc2F)nc(Nc2ccccc2)[nH]1 ZINC000004321294 570367570 /nfs/dbraw/zinc/36/75/70/570367570.db2.gz DBQQMWBTOFKCSM-KEBDBYFISA-N 0 0 382.359 3.150 50 30 GGEARN CN(C)/C=C(\C(=O)c1cccc(C(F)(F)F)c1)c1nnnn1-c1ccccc1 ZINC000004342917 570369693 /nfs/dbraw/zinc/36/96/93/570369693.db2.gz ABWFLKSMNRWIRL-FOWTUZBSSA-N 0 0 387.365 3.467 50 30 GGEARN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc3c(c2)OCO3)c1 ZINC000004421826 570374622 /nfs/dbraw/zinc/37/46/22/570374622.db2.gz VIOBGSKVDYSVOW-AWQFTUOYSA-N 0 0 389.375 3.240 50 30 GGEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 ZINC000004474756 570376553 /nfs/dbraw/zinc/37/65/53/570376553.db2.gz FPYSQNSKRMYBBG-IJYGLTAASA-N 0 0 384.417 3.185 50 30 GGEARN CCOC1(OCC)[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)C1(OCC)OCC ZINC000004568239 570384988 /nfs/dbraw/zinc/38/49/88/570384988.db2.gz HZCNWVPDBKAQBU-SFHVURJKSA-N 0 0 388.464 3.365 50 30 GGEARN CCOC1(OCC)[C@@H](c2ccccc2OC)C(C#N)(C#N)C1(OCC)OCC ZINC000004568243 570385099 /nfs/dbraw/zinc/38/50/99/570385099.db2.gz XETJQUFZPCDIRM-SFHVURJKSA-N 0 0 388.464 3.365 50 30 GGEARN COc1ccccc1OCC#CCNS(=O)(=O)c1ccc2ccccc2c1 ZINC000090610427 570385785 /nfs/dbraw/zinc/38/57/85/570385785.db2.gz CCCRUXRJIPWKAR-UHFFFAOYSA-N 0 0 381.453 3.209 50 30 GGEARN O=C(Cn1cnc2ccccc21)NCC#CCOc1cccc(C(F)(F)F)c1 ZINC000090610448 570385859 /nfs/dbraw/zinc/38/58/59/570385859.db2.gz DOMJIXIZAQNDTL-UHFFFAOYSA-N 0 0 387.361 3.254 50 30 GGEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004597323 570386668 /nfs/dbraw/zinc/38/66/68/570386668.db2.gz QUEYCVMJRFJWKH-CQSZACIVSA-N 0 0 383.473 3.398 50 30 GGEARN Cc1cc(OCC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl ZINC000004690206 570393451 /nfs/dbraw/zinc/39/34/51/570393451.db2.gz JZAPRHTUKCZOOC-UHFFFAOYSA-N 0 0 377.784 3.108 50 30 GGEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc21 ZINC000005030814 570400515 /nfs/dbraw/zinc/40/05/15/570400515.db2.gz YQBQLDMKLITYJM-FOKLQQMPSA-N 0 0 376.420 3.028 50 30 GGEARN CCOc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000005034131 570402430 /nfs/dbraw/zinc/40/24/30/570402430.db2.gz ASABTUGYFDJQGE-CYBMUJFWSA-N 0 0 394.460 3.052 50 30 GGEARN CC(=O)N(CCOC(=O)c1ccccc1)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000004772694 570404723 /nfs/dbraw/zinc/40/47/23/570404723.db2.gz UQANXIIFRSUPRE-UHFFFAOYSA-N 0 0 397.814 3.222 50 30 GGEARN COc1ccc([N+](=O)[O-])cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O ZINC000004821393 570408809 /nfs/dbraw/zinc/40/88/09/570408809.db2.gz FHIFNEAYNLYVCA-SFHVURJKSA-N 0 0 383.429 3.123 50 30 GGEARN N#Cc1nc(-c2cccnc2)oc1NC[C@H](c1ccccc1)N1CCOCC1 ZINC000035672503 570411802 /nfs/dbraw/zinc/41/18/02/570411802.db2.gz INBVYRFLETYEHW-LJQANCHMSA-N 0 0 375.432 3.094 50 30 GGEARN COc1cc([C@H]2C(C(C)=O)=C(c3ccccc3)N=C3SCC(=O)N32)ccc1O ZINC000004870073 570414430 /nfs/dbraw/zinc/41/44/30/570414430.db2.gz BZRYVTJPBAPDQS-FQEVSTJZSA-N 0 0 394.452 3.387 50 30 GGEARN CCCCOc1ccc(NC(=O)NCC#CCOc2ccccc2C(N)=O)cc1 ZINC000090743938 570414647 /nfs/dbraw/zinc/41/46/47/570414647.db2.gz IHBRQHYYOSDPKY-UHFFFAOYSA-N 0 0 395.459 3.168 50 30 GGEARN Cc1cc(C)c(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(C)c1 ZINC000005093848 570415891 /nfs/dbraw/zinc/41/58/91/570415891.db2.gz UZAVBDVFMPCQRQ-HYARGMPZSA-N 0 0 379.512 3.443 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)cc1 ZINC000005045110 570425496 /nfs/dbraw/zinc/42/54/96/570425496.db2.gz QRFRMZVSIODQTD-INIZCTEOSA-N 0 0 375.808 3.466 50 30 GGEARN Cc1nc(CCN(C)C(=O)c2ccc(-c3nc(C)c(C)cc3C#N)cc2)no1 ZINC000584884128 570427190 /nfs/dbraw/zinc/42/71/90/570427190.db2.gz LYWBCJNUPHCQKJ-UHFFFAOYSA-N 0 0 375.432 3.243 50 30 GGEARN CCOc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC)cc3)NC2=O)cc1 ZINC000005214289 570431472 /nfs/dbraw/zinc/43/14/72/570431472.db2.gz STQPTUFNEXIVLO-KOMLCTQHSA-N 0 0 383.473 3.258 50 30 GGEARN C=C=C(N=Nc1ccc([N+](=O)[O-])cc1)c1nc(=O)c2c3ccccc3sc2[nH]1 ZINC000005297556 570433292 /nfs/dbraw/zinc/43/32/92/570433292.db2.gz BXFNEDHPAAVTNC-OEAKJJBVSA-N 0 0 389.396 3.495 50 30 GGEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1cccc(F)c1 ZINC000005409189 570438388 /nfs/dbraw/zinc/43/83/88/570438388.db2.gz RNYUVEARJVNZGM-INIZCTEOSA-N 0 0 375.783 3.050 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)cc1OC ZINC000005427778 570438987 /nfs/dbraw/zinc/43/89/87/570438987.db2.gz QQAUDNVQAPKJPT-ZUOKHONESA-N 0 0 392.415 3.304 50 30 GGEARN N#Cc1c(-c2ccc3c(c2)OCO3)cc2n(c1=N)CCc1cc3c(cc1-2)OCO3 ZINC000100779162 570444560 /nfs/dbraw/zinc/44/45/60/570444560.db2.gz FIZKHAPKKNXNJM-UHFFFAOYSA-N 0 0 385.379 3.187 50 30 biogenic GGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000011914453 570447810 /nfs/dbraw/zinc/44/78/10/570447810.db2.gz XXFFNYHFNLVDPI-KRWDZBQOSA-N 0 0 389.810 3.440 50 30 GGEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005931591 570462187 /nfs/dbraw/zinc/46/21/87/570462187.db2.gz XGOMQKYHOWLTLN-OAHLLOKOSA-N 0 0 382.489 3.122 50 30 GGEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccc(F)cc1 ZINC000005981760 570463826 /nfs/dbraw/zinc/46/38/26/570463826.db2.gz JVVLHOSCIAASGN-KEBDBYFISA-N 0 0 388.424 3.281 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000006002202 570464063 /nfs/dbraw/zinc/46/40/63/570464063.db2.gz JBJCKRYJYNBWEW-AWEZNQCLSA-N 0 0 398.444 3.355 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)C1=C(CCCC1=O)N2 ZINC000006002234 570464120 /nfs/dbraw/zinc/46/41/20/570464120.db2.gz UQLMPAUQYDKRFF-HNNXBMFYSA-N 0 0 383.473 3.455 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000006001722 570464126 /nfs/dbraw/zinc/46/41/26/570464126.db2.gz JBJCKRYJYNBWEW-CQSZACIVSA-N 0 0 398.444 3.355 50 30 GGEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(=S)[nH]c2NC2=C1C(=O)CC(C)(C)C2 ZINC000006240926 570473438 /nfs/dbraw/zinc/47/34/38/570473438.db2.gz XWFLDODWBPUVCO-AWEZNQCLSA-N 0 0 383.473 3.268 50 30 GGEARN C=CCOc1c(/C=N/n2c(N)nc(C(F)(F)F)cc2=O)ccc2ccccc21 ZINC000006262055 570474326 /nfs/dbraw/zinc/47/43/26/570474326.db2.gz ZXRODBNKJQKOAE-BHGWPJFGSA-N 0 0 388.349 3.445 50 30 GGEARN Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnc2nc(SCC#N)nn21 ZINC000006760068 570492384 /nfs/dbraw/zinc/49/23/84/570492384.db2.gz VZPZMXKQRGVZCE-UHFFFAOYSA-N 0 0 392.366 3.320 50 30 GGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)cc1 ZINC000006786389 570493435 /nfs/dbraw/zinc/49/34/35/570493435.db2.gz ZVUQXRGAZRWJFQ-SFHVURJKSA-N 0 0 383.400 3.069 50 30 GGEARN N#Cc1c2c(sc1NC(=O)CSc1nc3ccccc3c(=O)[nH]1)CCCC2 ZINC000006610106 570503649 /nfs/dbraw/zinc/50/36/49/570503649.db2.gz XHIMZTDUIURLKA-UHFFFAOYSA-N 0 0 396.497 3.466 50 30 GGEARN N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000006670311 570528471 /nfs/dbraw/zinc/52/84/71/570528471.db2.gz TXXFZDZYTKWIIX-UHFFFAOYSA-N 0 0 394.381 3.454 50 30 GGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)cc1 ZINC000006698039 570537568 /nfs/dbraw/zinc/53/75/68/570537568.db2.gz GQDZVLACUSLKAM-UHFFFAOYSA-N 0 0 388.427 3.184 50 30 GGEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3cccs3)CC2)o1 ZINC000006697239 570537603 /nfs/dbraw/zinc/53/76/03/570537603.db2.gz CQSRABGVMXDZFD-UHFFFAOYSA-N 0 0 394.456 3.246 50 30 GGEARN C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000005014205 570541038 /nfs/dbraw/zinc/54/10/38/570541038.db2.gz TVCYLBHPUMKYMA-RRFJBIMHSA-N 0 0 379.526 3.108 50 30 GGEARN CC(=O)Nc1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 ZINC000008993483 570545342 /nfs/dbraw/zinc/54/53/42/570545342.db2.gz AVUIMYRTCFHOSV-UHFFFAOYSA-N 0 0 390.468 3.485 50 30 GGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2ccccc2F)c1=O ZINC000005270378 570546358 /nfs/dbraw/zinc/54/63/58/570546358.db2.gz YHNMHTIOYSYILF-UHFFFAOYSA-N 0 0 392.346 3.068 50 30 GGEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005271111 570547106 /nfs/dbraw/zinc/54/71/06/570547106.db2.gz KYSRLDWLRLKZNG-GPASRXLFSA-N 0 0 392.546 3.258 50 30 GGEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000005274794 570547871 /nfs/dbraw/zinc/54/78/71/570547871.db2.gz SLQYJIHUTAGQFZ-SFHVURJKSA-N 0 0 381.407 3.486 50 30 GGEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)c1 ZINC000005324899 570553776 /nfs/dbraw/zinc/55/37/76/570553776.db2.gz RSKDRTRGLQSHKV-LHSJRXKWSA-N 0 0 388.427 3.408 50 30 GGEARN Cc1cc(C)nc(N=C2N(C(=O)c3ccccc3)CCN2C(=O)c2ccccc2)n1 ZINC000009489160 570559476 /nfs/dbraw/zinc/55/94/76/570559476.db2.gz GHPIVYVUHLHUCG-UHFFFAOYSA-N 0 0 399.454 3.379 50 30 GGEARN N#Cc1ccc(-c2csc(NC(=O)CCS(=O)(=O)c3ccccc3)n2)cc1 ZINC000004325506 570566594 /nfs/dbraw/zinc/56/65/94/570566594.db2.gz JIPNDFDQQJVULA-UHFFFAOYSA-N 0 0 397.481 3.484 50 30 GGEARN Cc1cccn2c1nc1c(cc(C#N)c(=O)n1-c1ccc3ccccc3c1)c2=O ZINC000006809425 570611818 /nfs/dbraw/zinc/61/18/18/570611818.db2.gz SSLVNYHUGUJPRH-UHFFFAOYSA-N 0 0 378.391 3.332 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(O)c1 ZINC000006813530 570617005 /nfs/dbraw/zinc/61/70/05/570617005.db2.gz ROFOTIQTFMZJAF-WMLDXEAASA-N 0 0 385.441 3.211 50 30 GGEARN COC(=O)c1ccc(/C=C/C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1 ZINC000004598246 570629487 /nfs/dbraw/zinc/62/94/87/570629487.db2.gz LUYGWMWDYXVZNA-XBXARRHUSA-N 0 0 379.324 3.384 50 30 GGEARN CC(N=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(N)cc1 ZINC000012343325 570645192 /nfs/dbraw/zinc/64/51/92/570645192.db2.gz SOEXECBKIDZDRD-WGOQTCKBSA-N 0 0 394.527 3.271 50 30 GGEARN C/C(=N\OCO/N=C(/C)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 ZINC000012407040 570654448 /nfs/dbraw/zinc/65/44/48/570654448.db2.gz AYRDDCWDOKRRFB-OQRYGUKSSA-N 0 0 398.415 3.368 50 30 GGEARN CCOC(=O)[C@@]1(C)C(=NNc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1 ZINC000012412362 570656296 /nfs/dbraw/zinc/65/62/96/570656296.db2.gz QPHUIARYXQDTIZ-AKWGVZKHSA-N 0 0 399.834 3.046 50 30 GGEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000012417105 570657351 /nfs/dbraw/zinc/65/73/51/570657351.db2.gz PSJKNWPBTNWWON-VFOOBRQFSA-N 0 0 387.436 3.424 50 30 GGEARN Cc1cc(C)nc(N=C(Nc2ccccc2)NS(=O)(=O)c2ccccc2)n1 ZINC000012436779 570662603 /nfs/dbraw/zinc/66/26/03/570662603.db2.gz PSUJQEFFOZSEME-UHFFFAOYSA-N 0 0 381.461 3.362 50 30 GGEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](C(=O)c3cc(F)ccc3F)C2)O1 ZINC000012440469 570663980 /nfs/dbraw/zinc/66/39/80/570663980.db2.gz UFLQNQNTEBPQLS-GFCCVEGCSA-N 0 0 377.387 3.038 50 30 GGEARN COc1ccc(CCNC(N)=NC(=O)Nc2ccc(Cl)cc2)cc1OC ZINC000049590713 570665076 /nfs/dbraw/zinc/66/50/76/570665076.db2.gz LPAWLCCKOWRACK-UHFFFAOYSA-N 0 0 376.844 3.036 50 30 GGEARN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000012418826 570671196 /nfs/dbraw/zinc/67/11/96/570671196.db2.gz JGIJVBLNONYJRS-AATRIKPKSA-N 0 0 380.429 3.334 50 30 GGEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000012418663 570671283 /nfs/dbraw/zinc/67/12/83/570671283.db2.gz YBCOISJXTUGWQK-VMPITWQZSA-N 0 0 392.390 3.411 50 30 GGEARN Cc1nc(-c2ccc(Cl)cc2)n(Cc2cccc(C#N)c2)c(=O)c1CCO ZINC000169775236 570684169 /nfs/dbraw/zinc/68/41/69/570684169.db2.gz ONUVCJSFVROQLB-UHFFFAOYSA-N 0 0 379.847 3.327 50 30 GGEARN Cc1nc(-c2cccc(Cl)c2)n(Cc2cccc(C#N)c2)c(=O)c1CCO ZINC000169781083 570690512 /nfs/dbraw/zinc/69/05/12/570690512.db2.gz PLSPHXQWKVZTKH-UHFFFAOYSA-N 0 0 379.847 3.327 50 30 GGEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000005799825 570692930 /nfs/dbraw/zinc/69/29/30/570692930.db2.gz FEQWVPRQZDROBB-LFVOPCPISA-N 0 0 382.435 3.199 50 30 GGEARN Cc1nn(-c2ccccc2)c(C)c1/C=N\NS(=O)(=O)c1ccc(Cl)cc1 ZINC000012649519 570694978 /nfs/dbraw/zinc/69/49/78/570694978.db2.gz DNMFUVMNDQODGE-NDENLUEZSA-N 0 0 388.880 3.455 50 30 GGEARN N#Cc1ccc(S(=O)(=O)NC[C@@H](O)c2ccc(-c3cccs3)s2)cc1 ZINC000585147851 570711692 /nfs/dbraw/zinc/71/16/92/570711692.db2.gz CHYLAXYRJGPIKO-CQSZACIVSA-N 0 0 390.511 3.360 50 30 GGEARN C=CCn1c(S[C@@H](CC)C(=O)Nc2nnc(C)s2)nnc1-c1ccco1 ZINC000004736179 570729506 /nfs/dbraw/zinc/72/95/06/570729506.db2.gz SYOXXQUQZTZIHN-LBPRGKRZSA-N 0 0 390.494 3.393 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1 ZINC000012970160 570732646 /nfs/dbraw/zinc/73/26/46/570732646.db2.gz FLSQZYADKITIPV-LJQANCHMSA-N 0 0 396.443 3.013 50 30 GGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000012970031 570732714 /nfs/dbraw/zinc/73/27/14/570732714.db2.gz JENWSOKTOPNTLX-IBGZPJMESA-N 0 0 397.427 3.016 50 30 GGEARN CN(Cc1ccc2nsnc2c1)C(=O)Nc1n[nH]c(Cc2ccccc2)n1 ZINC000063847190 570751096 /nfs/dbraw/zinc/75/10/96/570751096.db2.gz OMGDPMAYEQQVLN-UHFFFAOYSA-N 0 0 379.449 3.078 50 30 GGEARN CC(=O)C1=C(OC(=O)c2ccccc2Cl)c2ccccc2S(=O)(=O)N1C ZINC000013625441 570763752 /nfs/dbraw/zinc/76/37/52/570763752.db2.gz QZQKTUPLEMUFQU-UHFFFAOYSA-N 0 0 391.832 3.089 50 30 GGEARN COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)C1C(=O)CC(C)(C)CC1=O ZINC000524730258 570764587 /nfs/dbraw/zinc/76/45/87/570764587.db2.gz BJFMFSAGIRETLR-CQSZACIVSA-N 0 0 399.443 3.385 50 30 biogenic GGEARN COC(=O)Cn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100910611 570779941 /nfs/dbraw/zinc/77/99/41/570779941.db2.gz PPOBEGNTNHFRCT-XDOYNYLZSA-N 0 0 379.441 3.105 50 30 GGEARN COc1ccccc1N1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccccc1C ZINC000100975250 570784330 /nfs/dbraw/zinc/78/43/30/570784330.db2.gz PLUKKJNHFDVWBU-NIVDNSEKSA-N 0 0 390.486 3.217 50 30 GGEARN C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000257355433 570785447 /nfs/dbraw/zinc/78/54/47/570785447.db2.gz AQKQDPGSWSFRHL-RMHRYSDWSA-N 0 0 378.484 3.005 50 30 GGEARN C[C@H]1C[C@H]2[C@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000257355432 570785488 /nfs/dbraw/zinc/78/54/88/570785488.db2.gz AQKQDPGSWSFRHL-KLWBJIJDSA-N 0 0 378.484 3.005 50 30 GGEARN COc1cccc(-n2c(SCC(=O)NO)nnc2-c2c[nH]c3ccccc32)c1 ZINC000004270230 570793304 /nfs/dbraw/zinc/79/33/04/570793304.db2.gz UOVKUHGYTHTZHL-UHFFFAOYSA-N 0 0 395.444 3.022 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1F ZINC000004476369 570794309 /nfs/dbraw/zinc/79/43/09/570794309.db2.gz WEBSGQILGMVCPM-MRXNPFEDSA-N 0 0 389.423 3.325 50 30 GGEARN Cc1ccc(S(=O)(=O)OCC[C@@H]2CCN(C(=O)OC(C)(C)C)C(=O)C2)cc1 ZINC000263624586 570794785 /nfs/dbraw/zinc/79/47/85/570794785.db2.gz RUEXUMOIIUDRPE-HNNXBMFYSA-N 0 0 397.493 3.264 50 30 GGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccnn3C(C)C)sc2C1 ZINC000036701770 570796538 /nfs/dbraw/zinc/79/65/38/570796538.db2.gz LNDKHPYHWFBFHY-UHFFFAOYSA-N 0 0 387.465 3.164 50 30 GGEARN Cc1sc(-n2c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2C)c(C#N)c1C ZINC000005959700 570809055 /nfs/dbraw/zinc/80/90/55/570809055.db2.gz OTUUJBGCJYHAMQ-UHFFFAOYSA-N 0 0 396.472 3.078 50 30 GGEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(C)s3)nc21 ZINC000004498743 570814032 /nfs/dbraw/zinc/81/40/32/570814032.db2.gz IWFRDJRGEHRJHS-UHFFFAOYSA-N 0 0 397.489 3.056 50 30 GGEARN COc1ccccc1-c1nc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)n[nH]1 ZINC000052778672 570817520 /nfs/dbraw/zinc/81/75/20/570817520.db2.gz LHAQPGNAIYDWJS-OAHLLOKOSA-N 0 0 391.431 3.117 50 30 GGEARN CCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CC)n2c(CC)nnc2S1 ZINC000004518294 570834887 /nfs/dbraw/zinc/83/48/87/570834887.db2.gz MFVLCIIBBBHYFX-UHFFFAOYSA-N 0 0 386.477 3.177 50 30 GGEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)C1CCCCC1 ZINC000102061449 570841107 /nfs/dbraw/zinc/84/11/07/570841107.db2.gz ROYVTCJARCSFKX-VFAFWLKOSA-N 0 0 396.509 3.007 50 30 GGEARN COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)cc1 ZINC000004698881 570843293 /nfs/dbraw/zinc/84/32/93/570843293.db2.gz ALOQJFNQEDVTRQ-LICLKQGHSA-N 0 0 393.424 3.242 50 30 GGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000019138149 570852376 /nfs/dbraw/zinc/85/23/76/570852376.db2.gz VVCQSEUUWSLXTE-UYAOXDASSA-N 0 0 393.439 3.458 50 30 GGEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)c1 ZINC000004541126 570853102 /nfs/dbraw/zinc/85/31/02/570853102.db2.gz NZSPAADARWERIF-SFHVURJKSA-N 0 0 383.400 3.069 50 30 GGEARN CN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N\c1cccc(F)c1 ZINC000004700706 570853816 /nfs/dbraw/zinc/85/38/16/570853816.db2.gz IJANXJWKLHEXKA-HLGQQVFSSA-N 0 0 385.464 3.136 50 30 GGEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)C1CCCCC1 ZINC000102698891 570857354 /nfs/dbraw/zinc/85/73/54/570857354.db2.gz QIWYPYBVRVDVPS-SJTPKYKMSA-N 0 0 396.509 3.007 50 30 GGEARN C/C(=N\N=C1/NC(=O)[C@@H](Cc2cccc(C)c2)S1)c1cccc([N+](=O)[O-])c1 ZINC000004712961 570858231 /nfs/dbraw/zinc/85/82/31/570858231.db2.gz WTZCZIIOLNIQSW-VYVDHXHBSA-N 0 0 382.445 3.458 50 30 GGEARN C/C(=N\N=C1/NC(=O)[C@H](Cc2cccc(C)c2)S1)c1cccc([N+](=O)[O-])c1 ZINC000004712962 570858294 /nfs/dbraw/zinc/85/82/94/570858294.db2.gz WTZCZIIOLNIQSW-RSZPVBOMSA-N 0 0 382.445 3.458 50 30 GGEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccnc3)c2c1 ZINC000007504482 570860285 /nfs/dbraw/zinc/86/02/85/570860285.db2.gz ACVXZMLWKQTZED-FQEVSTJZSA-N 0 0 391.427 3.099 50 30 GGEARN CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cc(F)ccc1F)c1nc(C#N)c(C#N)nc12 ZINC000004727517 570863227 /nfs/dbraw/zinc/86/32/27/570863227.db2.gz IXNINCSFCLVGNR-RTWAWAEBSA-N 0 0 393.397 3.466 50 30 GGEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3c(C#N)cnn32)cc(OC)c1OC ZINC000102836057 570866833 /nfs/dbraw/zinc/86/68/33/570866833.db2.gz QWDAWPDPZMZBCW-SFHVURJKSA-N 0 0 380.404 3.452 50 30 GGEARN Cc1cccc(CSCCCNC(=O)N2CCCn3nc(C#N)cc3C2)c1 ZINC000584901676 570892938 /nfs/dbraw/zinc/89/29/38/570892938.db2.gz JFENTTJPPDZCNH-UHFFFAOYSA-N 0 0 383.521 3.302 50 30 GGEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000104181267 570896988 /nfs/dbraw/zinc/89/69/88/570896988.db2.gz UIWKPSJSWBPNEY-UYTDBDHRSA-N 0 0 377.425 3.473 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000104217552 570897598 /nfs/dbraw/zinc/89/75/98/570897598.db2.gz PBXVSAUVORPGEX-IBOXJLQUSA-N 0 0 383.429 3.050 50 30 GGEARN C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc(N)c(C#N)c(C2CC2)c1C#N ZINC000013577383 570898923 /nfs/dbraw/zinc/89/89/23/570898923.db2.gz JAURLEXRHHFHCA-GFCCVEGCSA-N 0 0 389.484 3.354 50 30 GGEARN COc1cccc2sc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc21 ZINC000004583481 570915453 /nfs/dbraw/zinc/91/54/53/570915453.db2.gz XXOTVQAODGEHIR-UHFFFAOYSA-N 0 0 378.457 3.139 50 30 GGEARN COc1c2c(cc(CCN(C)C(C)=O)c1/C=C/C(=O)c1ccccc1)OCO2 ZINC000004046775 570924974 /nfs/dbraw/zinc/92/49/74/570924974.db2.gz DOVOGHZYYMDCMB-MDZDMXLPSA-N 0 0 381.428 3.341 50 30 biogenic GGEARN CCOc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(N(C)C)cc3)NC2=O)cc1 ZINC000004059015 570926008 /nfs/dbraw/zinc/92/60/08/570926008.db2.gz BCBBFXHPTFDVOM-KWJZBXMYSA-N 0 0 396.516 3.316 50 30 GGEARN C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O ZINC000044136333 570928643 /nfs/dbraw/zinc/92/86/43/570928643.db2.gz GLXCMMPBFKKXPV-VLIAUNLRSA-N 0 0 381.428 3.004 50 30 in-vitro GGEARN COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccccc3C)S2)cc1OC ZINC000016666399 570930307 /nfs/dbraw/zinc/93/03/07/570930307.db2.gz OPZHCNAKVSCTTH-AGKWGAAGSA-N 0 0 383.473 3.176 50 30 GGEARN COc1ccccc1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O ZINC000012637027 570931979 /nfs/dbraw/zinc/93/19/79/570931979.db2.gz OROWYZNOWAVTGG-UNOMPAQXSA-N 0 0 381.384 3.142 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(F)cc2)cc1 ZINC000016737185 570932091 /nfs/dbraw/zinc/93/20/91/570932091.db2.gz UXQSHBHFMYDTQM-IBGZPJMESA-N 0 0 399.418 3.185 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016737183 570932181 /nfs/dbraw/zinc/93/21/81/570932181.db2.gz UXQSHBHFMYDTQM-LJQANCHMSA-N 0 0 399.418 3.185 50 30 GGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006876077 570939548 /nfs/dbraw/zinc/93/95/48/570939548.db2.gz HGKZBEATNPIUAV-WOJGMQOQSA-N 0 0 384.421 3.118 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000004742220 570956819 /nfs/dbraw/zinc/95/68/19/570956819.db2.gz KDUXLDODBSJBFX-MDOVXXIYSA-N 0 0 397.402 3.212 50 30 GGEARN C=CCn1nc(C)c(C(=O)N2CCc3[nH]nc(-c4ccccc4OC)c3C2)c1C ZINC000048234085 570964729 /nfs/dbraw/zinc/96/47/29/570964729.db2.gz GGCOPFKEBLLVRM-UHFFFAOYSA-N 0 0 391.475 3.283 50 30 GGEARN COc1cccc([C@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)c1OC ZINC000004127210 570966581 /nfs/dbraw/zinc/96/65/81/570966581.db2.gz FEVYSYBMYNALQF-AXNOTKAXSA-N 0 0 392.415 3.213 50 30 GGEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C#N)cnn32)c(OC)c1 ZINC000044920050 570983606 /nfs/dbraw/zinc/98/36/06/570983606.db2.gz ZOQXPTHCTNJLNF-IBGZPJMESA-N 0 0 378.432 3.430 50 30 GGEARN C=CCN1CC2(CCC1=O)CCN(Cc1nccn1Cc1ccccc1)CC2 ZINC000091808076 570984670 /nfs/dbraw/zinc/98/46/70/570984670.db2.gz HOEUYRXGWYPCTH-UHFFFAOYSA-N 0 0 378.520 3.322 50 30 GGEARN N#Cc1c(NC(=O)C2=COCCO2)sc2c1CCN(Cc1ccccc1)C2 ZINC000023230149 570989228 /nfs/dbraw/zinc/98/92/28/570989228.db2.gz ITDAETBYNPGXPG-UHFFFAOYSA-N 0 0 381.457 3.005 50 30 GGEARN N#CCSc1nc2cc(F)ccc2c2nc(=O)c(-c3ccc(F)cc3)nn12 ZINC000585157902 570989245 /nfs/dbraw/zinc/98/92/45/570989245.db2.gz HRUMECFEINTPTC-UHFFFAOYSA-N 0 0 381.367 3.199 50 30 GGEARN C=CCn1cc(CN2CCn3nc(-c4nc5ccccc5n4C)cc3C2)c(C)n1 ZINC000065371942 571000197 /nfs/dbraw/zinc/00/01/97/571000197.db2.gz QJDZIEQNCSQLEL-UHFFFAOYSA-N 0 0 387.491 3.144 50 30 GGEARN Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(C#CCO)s1)CC(=O)N2 ZINC000065427603 571000611 /nfs/dbraw/zinc/00/06/11/571000611.db2.gz PGTRPGCRRIXFQX-QGZVFWFLSA-N 0 0 377.469 3.119 50 30 GGEARN Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(C#CCO)s1)CC(=O)N2 ZINC000065427608 571000750 /nfs/dbraw/zinc/00/07/50/571000750.db2.gz PGTRPGCRRIXFQX-KRWDZBQOSA-N 0 0 377.469 3.119 50 30 GGEARN C=CCc1cc([C@H]2CC(=O)NCc3nc4ccccn4c32)cc(OCC)c1O ZINC000065454794 571001116 /nfs/dbraw/zinc/00/11/16/571001116.db2.gz FIEOTXVFVRSSKJ-MRXNPFEDSA-N 0 0 377.444 3.319 50 30 GGEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000004845517 571042881 /nfs/dbraw/zinc/04/28/81/571042881.db2.gz RXKXSIOBHDDYPR-LJQANCHMSA-N 0 0 388.464 3.477 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(OC)cc1 ZINC000007721160 571046244 /nfs/dbraw/zinc/04/62/44/571046244.db2.gz OVZCMQVTDYHVQI-UHFFFAOYSA-N 0 0 379.416 3.339 50 30 GGEARN C#Cc1cccc(Nc2ncnc3cc4c(cc32)OCCOCCOCCO4)c1 ZINC000043207566 1228972138 /nfs/dbraw/zinc/97/21/38/1228972138.db2.gz QQLKULDARVNMAL-UHFFFAOYSA-N 0 0 391.427 3.159 50 30 world GGEARN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1 ZINC000002447053 1398310996 /nfs/dbraw/zinc/31/09/96/1398310996.db2.gz CJLGMFXIPYNQRY-FOWTUZBSSA-N 0 0 397.481 3.193 50 30 GGEARN COc1ccc(/C=N/OCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1 ZINC000002447486 1398311265 /nfs/dbraw/zinc/31/12/65/1398311265.db2.gz UDLYEEDGGDTLFB-BHGWPJFGSA-N 0 0 399.414 3.023 50 30 GGEARN COc1ccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)cc1 ZINC000003041132 1398326039 /nfs/dbraw/zinc/32/60/39/1398326039.db2.gz XIHJJCFLZNOLML-UHFFFAOYSA-N 0 0 385.471 3.443 50 30 GGEARN COc1cc(OC)c(OC)cc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000004155979 1398381877 /nfs/dbraw/zinc/38/18/77/1398381877.db2.gz GDDAATZSEPBNFI-LPYMAVHISA-N 0 0 381.432 3.261 50 30 GGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccccc3OC)sc2C1 ZINC000004280353 1398388756 /nfs/dbraw/zinc/38/87/56/1398388756.db2.gz AKSSIZNIDYTYMF-UHFFFAOYSA-N 0 0 385.445 3.395 50 30 GGEARN CCOc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000005101230 1398414295 /nfs/dbraw/zinc/41/42/95/1398414295.db2.gz IZDGRQBHQYVGOE-UHFFFAOYSA-N 0 0 378.428 3.120 50 30 GGEARN CCOC(=O)N1C[C@@H](C)C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]1C ZINC000008663704 1398843192 /nfs/dbraw/zinc/84/31/92/1398843192.db2.gz UHQXUOPXEWVVTK-RYMPHZRMSA-N 0 0 379.373 3.158 50 30 GGEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)o2)cc1 ZINC000008673379 1398843597 /nfs/dbraw/zinc/84/35/97/1398843597.db2.gz GEGQRFUZGNRQGJ-UHFFFAOYSA-N 0 0 394.431 3.146 50 30 GGEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000008771871 1398846142 /nfs/dbraw/zinc/84/61/42/1398846142.db2.gz UJYLXXLXFUMFSA-YOEHRIQHSA-N 0 0 378.403 3.301 50 30 GGEARN CCn1cc(/C=C2/Oc3cc(OCC(N)=O)ccc3C2=O)c2cc(OC)ccc21 ZINC000008992491 1398851633 /nfs/dbraw/zinc/85/16/33/1398851633.db2.gz CUQCVBRYRADZJB-DNTJNYDQSA-N 0 0 392.411 3.150 50 30 GGEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1C#N ZINC000009096566 1398853848 /nfs/dbraw/zinc/85/38/48/1398853848.db2.gz XBZNAKFYIVEXSL-UHFFFAOYSA-N 0 0 390.396 3.186 50 30 GGEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C/c3ccccc3)S2)cc1 ZINC000009088320 1398853901 /nfs/dbraw/zinc/85/39/01/1398853901.db2.gz FODQQLQNIDUHKA-RSZPVBOMSA-N 0 0 396.472 3.036 50 30 GGEARN Cc1nn2c(nnc3c2ccn(-c2ccccc2C#N)c3=O)c1-c1ccccc1 ZINC000012409426 1399041264 /nfs/dbraw/zinc/04/12/64/1399041264.db2.gz AJZZVGQPHXGUSU-UHFFFAOYSA-N 0 0 378.395 3.276 50 30 GGEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(=O)CC3)c(=O)oc2c1 ZINC000012893452 1399064481 /nfs/dbraw/zinc/06/44/81/1399064481.db2.gz BKSSIEQBOUOHKV-UHFFFAOYSA-N 0 0 383.444 3.180 50 30 biogenic GGEARN COc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2CCN(C)C4)OCO3)c1 ZINC000020112803 1399342941 /nfs/dbraw/zinc/34/29/41/1399342941.db2.gz BUWJLRIUMCZMTR-BQYQJAHWSA-N 0 0 381.428 3.317 50 30 biogenic GGEARN COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+](C)C)C2=O)c(OC)c1OC ZINC000020589770 1399349259 /nfs/dbraw/zinc/34/92/59/1399349259.db2.gz MVRATUUEXSAMRO-YVLHZVERSA-N 0 0 399.443 3.404 50 30 GGEARN COc1cc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+](C)C)C2=O)cc(OC)c1OC ZINC000020572853 1399349763 /nfs/dbraw/zinc/34/97/63/1399349763.db2.gz NEEVGWDWDTXATF-PXNMLYILSA-N 0 0 399.443 3.404 50 30 GGEARN COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccco3)N3CCOCC3)o2)cc1 ZINC000027795039 1400093813 /nfs/dbraw/zinc/09/38/13/1400093813.db2.gz KYTSUWRKFCKMIC-GOSISDBHSA-N 0 0 394.431 3.300 50 30 GGEARN Cc1cc(=O)n(CC(=O)Nc2cccc(C#N)c2)c(Nc2ccc(F)c(C)c2)n1 ZINC000057507830 1407640285 /nfs/dbraw/zinc/64/02/85/1407640285.db2.gz IHSAIVYKGBEDGG-UHFFFAOYSA-N 0 0 391.406 3.253 50 30 GGEARN CCCCCCCCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(C)cc1 ZINC000101028425 1410440370 /nfs/dbraw/zinc/44/03/70/1410440370.db2.gz MHVICESKHYAUCI-UHFFFAOYSA-N 0 0 383.496 3.189 50 30 GGEARN CCCCCCCCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(F)cc1 ZINC000101028622 1410440419 /nfs/dbraw/zinc/44/04/19/1410440419.db2.gz HFUNYHRZWNHCJB-UHFFFAOYSA-N 0 0 387.459 3.019 50 30 GGEARN CCCC(=O)C1C(N=c2[nH]c3ccccc3[nH]2)=CC(C)(C)C(C(=O)OC)=C1O ZINC000102942694 1410810947 /nfs/dbraw/zinc/81/09/47/1410810947.db2.gz ORUYGWMTYAVBAF-QGZVFWFLSA-N 0 0 383.448 3.386 50 30 GGEARN O=C(c1ccccc1)C1=C(NCc2ccccc2)c2ccccc2S(=O)(=O)N1 ZINC000105630178 1411093979 /nfs/dbraw/zinc/09/39/79/1411093979.db2.gz SICGXFMULGMCAX-UHFFFAOYSA-N 0 0 390.464 3.320 50 30 GGEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CC1CCOCC1 ZINC000218200200 1433364771 /nfs/dbraw/zinc/36/47/71/1433364771.db2.gz FRXZALPADUYOBZ-UHFFFAOYSA-N 0 0 389.908 3.402 50 30 GGEARN CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2 ZINC000230453533 1433372887 /nfs/dbraw/zinc/37/28/87/1433372887.db2.gz ONBSHRSJOPSEGS-INIZCTEOSA-N 0 0 383.347 3.118 50 30 in-vitro GGEARN COc1ccc(/C=C2\SC(=Nn3cnnc3)N(c3ccccc3)C2=O)cc1 ZINC000252428218 1433863196 /nfs/dbraw/zinc/86/31/96/1433863196.db2.gz UUESAUCHRVNZLY-ZJNHSXOMSA-N 0 0 377.429 3.227 50 30 GGEARN COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(F)cc3)n2)cc1OC ZINC000214079205 222571200 /nfs/dbraw/zinc/57/12/00/222571200.db2.gz MBFBGVHBZIKLMV-UHFFFAOYSA-N 0 0 379.395 3.366 50 30 GGEARN O=[N+]([O-])c1ccc(CN=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 ZINC000004531430 230835558 /nfs/dbraw/zinc/83/55/58/230835558.db2.gz ULDPYJKUFWFOPI-VXLYETTFSA-N 0 0 382.401 3.357 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1cccnc1 ZINC000004537392 230835758 /nfs/dbraw/zinc/83/57/58/230835758.db2.gz BDIVJQCMGYFGNN-IBGZPJMESA-N 0 0 380.444 3.313 50 30 GGEARN CO[C@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1ccc(Cl)s1 ZINC000225708555 222691410 /nfs/dbraw/zinc/69/14/10/222691410.db2.gz AQMBJESLIKDNGJ-GFCCVEGCSA-N 0 0 398.271 3.369 50 30 GGEARN Cc1ccc(NC(=O)C2=C(c3ccc(C#N)cc3)NC(=S)N[C@H]2C)c(C)c1 ZINC000252484511 222732051 /nfs/dbraw/zinc/73/20/51/222732051.db2.gz FYDQBJAKHOCDMX-AWEZNQCLSA-N 0 0 376.485 3.391 50 30 GGEARN COC(=O)Nc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000001799249 212257290 /nfs/dbraw/zinc/25/72/90/212257290.db2.gz YBUISGJOALJZPC-UHFFFAOYSA-N 0 0 383.241 3.429 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000001817982 212256734 /nfs/dbraw/zinc/25/67/34/212256734.db2.gz CTOJKYJWTQDTCO-HNNXBMFYSA-N 0 0 386.404 3.085 50 30 GGEARN CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000001596895 212249903 /nfs/dbraw/zinc/24/99/03/212249903.db2.gz SGRBDZRDILQBNH-WOJGMQOQSA-N 0 0 397.294 3.469 50 30 GGEARN COc1ccc(/C=N/n2cc(-c3ccccc3)nc2N(C(C)=O)C(C)=O)cc1 ZINC000001501916 212247039 /nfs/dbraw/zinc/24/70/39/212247039.db2.gz VIATXEZQVYVSNP-LPYMAVHISA-N 0 0 376.416 3.340 50 30 GGEARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000010218794 212238927 /nfs/dbraw/zinc/23/89/27/212238927.db2.gz BESUHTBOHWBMCG-UHFFFAOYSA-N 0 0 392.502 3.438 50 30 GGEARN CNC(=O)[C@H]1CC(=O)N(Cc2cccs2)/C(=N/c2ccc(F)cc2)S1 ZINC000001440995 212244383 /nfs/dbraw/zinc/24/43/83/212244383.db2.gz OQAXMUMWOANVIK-LVHCJKAXSA-N 0 0 377.466 3.155 50 30 GGEARN COc1cc(/C=N/NC(N)=S)ccc1OCc1cccc(C(F)(F)F)c1 ZINC000001395096 212242490 /nfs/dbraw/zinc/24/24/90/212242490.db2.gz JWKGRVSWJFHZOU-LSFURLLWSA-N 0 0 383.395 3.460 50 30 GGEARN N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000001390028 212241179 /nfs/dbraw/zinc/24/11/79/212241179.db2.gz PJIIHJMWZLMQMI-UHFFFAOYSA-N 0 0 396.299 3.376 50 30 GGEARN C[C@H]1CCc2c(C#N)c(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2C1 ZINC000010252675 212239790 /nfs/dbraw/zinc/23/97/90/212239790.db2.gz CMZMUDMIFSRYLG-LBPRGKRZSA-N 0 0 388.514 3.329 50 30 GGEARN COc1ccc(Br)cc1C=NN1C(=S)N=NC1c1cccnc1 ZINC000001253668 212233037 /nfs/dbraw/zinc/23/30/37/212233037.db2.gz XTZWCPSYVOMCBK-GIJQJNRQSA-N 0 0 390.266 3.282 50 30 GGEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000001248729 212232896 /nfs/dbraw/zinc/23/28/96/212232896.db2.gz XUFVTJAZERLTGY-INIZCTEOSA-N 0 0 387.233 3.329 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001107209 212217423 /nfs/dbraw/zinc/21/74/23/212217423.db2.gz RFBJOFULTMRWRX-INIZCTEOSA-N 0 0 376.796 3.389 50 30 GGEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(OC)c1OC ZINC000001117282 212218724 /nfs/dbraw/zinc/21/87/24/212218724.db2.gz UTLANNGZSHBNMB-GOSISDBHSA-N 0 0 382.416 3.223 50 30 GGEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000001108065 212217840 /nfs/dbraw/zinc/21/78/40/212217840.db2.gz RSQVUAMDIQUPDX-FGEXJBCWSA-N 0 0 393.442 3.432 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001103988 212216114 /nfs/dbraw/zinc/21/61/14/212216114.db2.gz YCECQZYWHGLGIW-KRWDZBQOSA-N 0 0 376.368 3.336 50 30 GGEARN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000001092395 212216163 /nfs/dbraw/zinc/21/61/63/212216163.db2.gz RELYLRUNXQXQKX-SSDVNMTOSA-N 0 0 388.339 3.412 50 30 GGEARN N#C[C@@]1(c2ccccc2)CCc2c(sc3ncnc(N4CCOCC4)c23)C1 ZINC000001085876 212215482 /nfs/dbraw/zinc/21/54/82/212215482.db2.gz KRDNHMUEVGJFHS-OAQYLSRUSA-N 0 0 376.485 3.478 50 30 GGEARN N#Cc1ccc(N2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000001035965 212207998 /nfs/dbraw/zinc/20/79/98/212207998.db2.gz MLNNKQRMTXSICT-UHFFFAOYSA-N 0 0 375.350 3.419 50 30 GGEARN COc1ccc([NH+]=C([O-])Nc2c(C)n(-c3ccccc3)c(=O)n2C)cc1OC ZINC000001067365 212211944 /nfs/dbraw/zinc/21/19/44/212211944.db2.gz UGWVKRUPRPWEHL-UHFFFAOYSA-N 0 0 382.420 3.159 50 30 GGEARN CCc1nnc(NC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)s1 ZINC000001052085 212210631 /nfs/dbraw/zinc/21/06/31/212210631.db2.gz ACEVPNCYGAWHLK-UHFFFAOYSA-N 0 0 387.412 3.425 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)o1 ZINC000001019885 212205358 /nfs/dbraw/zinc/20/53/58/212205358.db2.gz LKPXPBWWKRCSIH-QAPCUYQASA-N 0 0 385.391 3.484 50 30 GGEARN Cn1ccc(=N/N=C2\C=C(C(=O)Nc3ccccc3)C(=O)c3ccccc32)cc1 ZINC000000988464 212202838 /nfs/dbraw/zinc/20/28/38/212202838.db2.gz MZNLVWYEEXFBIL-YYADALCUSA-N 0 0 382.423 3.092 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1Br ZINC000000955858 212199890 /nfs/dbraw/zinc/19/98/90/212199890.db2.gz AGZUDRGLRSXEMA-OAHLLOKOSA-N 0 0 375.226 3.071 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2 ZINC000000959837 212199895 /nfs/dbraw/zinc/19/98/95/212199895.db2.gz DSUFBUGUUWMIKJ-CQSZACIVSA-N 0 0 398.444 3.355 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2 ZINC000000959838 212199983 /nfs/dbraw/zinc/19/99/83/212199983.db2.gz DSUFBUGUUWMIKJ-AWEZNQCLSA-N 0 0 398.444 3.355 50 30 GGEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2nc(C)cs2)c1 ZINC000009663196 212196587 /nfs/dbraw/zinc/19/65/87/212196587.db2.gz GWOCWLZFHMGBJN-UHFFFAOYSA-N 0 0 391.456 3.342 50 30 GGEARN COC(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000009404819 212195326 /nfs/dbraw/zinc/19/53/26/212195326.db2.gz NKFNQYXZTSWAII-UHFFFAOYSA-N 0 0 399.497 3.412 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000000862317 212189948 /nfs/dbraw/zinc/18/99/48/212189948.db2.gz QNLNTDGLIHFAMU-LJQANCHMSA-N 0 0 383.444 3.389 50 30 GGEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 ZINC000000852712 212189379 /nfs/dbraw/zinc/18/93/79/212189379.db2.gz IODAQPOKPQCAQF-YCIYHOANSA-N 0 0 379.415 3.436 50 30 GGEARN COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)c1 ZINC000000849247 212188973 /nfs/dbraw/zinc/18/89/73/212188973.db2.gz BSPKIIPGXPCTJH-QBEKEKFNSA-N 0 0 399.472 3.294 50 30 GGEARN CC/N=C1\S[C@@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N1CC ZINC000000838766 212188515 /nfs/dbraw/zinc/18/85/15/212188515.db2.gz SERPWHDDQUNOCN-UWENYHRYSA-N 0 0 384.299 3.118 50 30 GGEARN COCc1cc(C)n(CC(=O)Nc2cccc(Cl)c2Cl)c(=O)c1C#N ZINC000000810876 212184411 /nfs/dbraw/zinc/18/44/11/212184411.db2.gz GFBNGBJLCQVFBO-UHFFFAOYSA-N 0 0 380.231 3.120 50 30 GGEARN CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OC(C)=O ZINC000000814125 212184118 /nfs/dbraw/zinc/18/41/18/212184118.db2.gz NLHXJCDKEFNXRZ-OAQYLSRUSA-N 0 0 394.427 3.365 50 30 GGEARN Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(C(N)=O)cc2)c1C#N ZINC000000809369 212183921 /nfs/dbraw/zinc/18/39/21/212183921.db2.gz QUQAFWKSAMZQGN-UHFFFAOYSA-N 0 0 394.378 3.110 50 30 GGEARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C)c1C#N)CC2 ZINC000000809305 212183720 /nfs/dbraw/zinc/18/37/20/212183720.db2.gz CDAJLEUTIJZOPQ-UHFFFAOYSA-N 0 0 397.500 3.264 50 30 GGEARN Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)c(Cl)c1 ZINC000000657984 212171397 /nfs/dbraw/zinc/17/13/97/212171397.db2.gz FTIDFXHSQPSAKF-CNHKJKLMSA-N 0 0 387.244 3.343 50 30 GGEARN COc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(OC)c1OC ZINC000000705072 212175448 /nfs/dbraw/zinc/17/54/48/212175448.db2.gz BHMLFNMDRJUVFB-FSJBWODESA-N 0 0 390.395 3.496 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000628415 212165998 /nfs/dbraw/zinc/16/59/98/212165998.db2.gz VEPFEJSHJIBGSU-LJQANCHMSA-N 0 0 385.460 3.481 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(O)c3)C2)cc1 ZINC000009058824 212161895 /nfs/dbraw/zinc/16/18/95/212161895.db2.gz QGFWBFHXPDTXPW-BTYIYWSLSA-N 0 0 388.427 3.408 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(O)c3)C2)cc1 ZINC000009058825 212161811 /nfs/dbraw/zinc/16/18/11/212161811.db2.gz QGFWBFHXPDTXPW-VFNWGFHPSA-N 0 0 388.427 3.408 50 30 GGEARN C=CCCC(=O)N1CC(=O)N(c2cccc(OC)c2)C[C@H]1Cc1ccccc1 ZINC000082160884 212150260 /nfs/dbraw/zinc/15/02/60/212150260.db2.gz DEWTWBXOFHOWMC-HXUWFJFHSA-N 0 0 378.472 3.448 50 30 GGEARN COc1cc(/C=C2\Oc3cc(OC(=O)N(C)C)ccc3C2=O)cc(OC)c1OC ZINC000012636986 212150029 /nfs/dbraw/zinc/15/00/29/212150029.db2.gz NCLCARHFJCEOBR-PXNMLYILSA-N 0 0 399.399 3.389 50 30 biogenic GGEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(C)=O)ccc2C1=O ZINC000012878599 212149090 /nfs/dbraw/zinc/14/90/90/212149090.db2.gz CIUCOGQQCVRXIY-ZBKNUEDVSA-N 0 0 384.384 3.296 50 30 biogenic GGEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O ZINC000005961492 212148095 /nfs/dbraw/zinc/14/80/95/212148095.db2.gz MGZDIUKPGJDNQU-ZTPSMGMTSA-N 0 0 384.384 3.260 50 30 biogenic GGEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O ZINC000006072790 212147757 /nfs/dbraw/zinc/14/77/57/212147757.db2.gz MGZDIUKPGJDNQU-FGHSJCFPSA-N 0 0 384.384 3.260 50 30 biogenic GGEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(C(=O)OC)cc1)C2=O ZINC000005900977 212147280 /nfs/dbraw/zinc/14/72/80/212147280.db2.gz JTWYDYKVJFHWGP-ZDLGFXPLSA-N 0 0 382.368 3.031 50 30 biogenic GGEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O)N1CCOCC1 ZINC000001879573 212145106 /nfs/dbraw/zinc/14/51/06/212145106.db2.gz HBURKPNORUAFMN-WQRHYEAKSA-N 0 0 396.355 3.042 50 30 GGEARN CO[C@@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cc2ccccc2o1 ZINC000245053531 212132876 /nfs/dbraw/zinc/13/28/76/212132876.db2.gz OYMPZFLPGZQTOI-SFHVURJKSA-N 0 0 397.818 3.400 50 30 GGEARN C=CCOc1ccccc1/C=c1\sc2nc(/C=C/c3ccccc3)nn2c1=O ZINC000027021563 212107073 /nfs/dbraw/zinc/10/70/73/212107073.db2.gz VQGFXNZQWNNJLD-JFNIHZHXSA-N 0 0 387.464 3.434 50 30 GGEARN C=CCN(C(=O)Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000001442456 212102160 /nfs/dbraw/zinc/10/21/60/212102160.db2.gz IAPMVXQLSJGNCU-SFHVURJKSA-N 0 0 397.406 3.186 50 30 GGEARN C=CCNC(=O)c1c(N)n(-c2ccc(F)c(F)c2F)c2nc3ccccc3nc21 ZINC000002302967 212101888 /nfs/dbraw/zinc/10/18/88/212101888.db2.gz HCVMYMLHELYSBN-UHFFFAOYSA-N 0 0 397.360 3.489 50 30 GGEARN C=CCNC(=O)c1c(N)n(-c2ccc(N(C)C)cc2)c2nc3ccccc3nc21 ZINC000002290269 212101515 /nfs/dbraw/zinc/10/15/15/212101515.db2.gz WTRGRXIRJQSIEP-UHFFFAOYSA-N 0 0 386.459 3.138 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1cnccn1 ZINC000002207140 212101616 /nfs/dbraw/zinc/10/16/16/212101616.db2.gz MIUSYTMTYLMVSJ-UHFFFAOYSA-N 0 0 396.476 3.051 50 30 GGEARN C#CCN1c2ccc(Br)cc2[C@](O)(c2c(C)[nH]c3ccccc32)C1=O ZINC000002238109 212101322 /nfs/dbraw/zinc/10/13/22/212101322.db2.gz VJVGSDNUUPNFEE-FQEVSTJZSA-N 0 0 395.256 3.455 50 30 GGEARN C=CCN1C(=O)/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC1=S ZINC000020310793 212105515 /nfs/dbraw/zinc/10/55/15/212105515.db2.gz PNMCSLKZUALUTL-LGMDPLHJSA-N 0 0 397.525 3.459 50 30 GGEARN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=C3SCCC(=O)N32)cc1 ZINC000002487000 212103662 /nfs/dbraw/zinc/10/36/62/212103662.db2.gz PPEDAEWXYHFVLL-SFHVURJKSA-N 0 0 386.473 3.465 50 30 GGEARN C=CCn1c(Oc2ccc(C3CCCCC3)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001409272 212101384 /nfs/dbraw/zinc/10/13/84/212101384.db2.gz UBUXXHBXGGQKCE-UHFFFAOYSA-N 0 0 394.475 3.460 50 30 GGEARN C=CCNC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCCC2 ZINC000002501851 212102809 /nfs/dbraw/zinc/10/28/09/212102809.db2.gz CVJWMXWILOCNFZ-INIZCTEOSA-N 0 0 398.484 3.321 50 30 GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2OC)cc1 ZINC000001004102 212099221 /nfs/dbraw/zinc/09/92/21/212099221.db2.gz YFHKADAJNSHDPB-UHFFFAOYSA-N 0 0 386.473 3.310 50 30 GGEARN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O ZINC000013939660 212098464 /nfs/dbraw/zinc/09/84/64/212098464.db2.gz RHQOGNCPTVZTLF-QPEQYQDCSA-N 0 0 382.235 3.136 50 30 GGEARN C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2C ZINC000014537743 212097522 /nfs/dbraw/zinc/09/75/22/212097522.db2.gz BYVXPAWZFXTCGO-CYBMUJFWSA-N 0 0 388.468 3.102 50 30 GGEARN C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCc2ccccn2)C1 ZINC000012308277 212096825 /nfs/dbraw/zinc/09/68/25/212096825.db2.gz BBKFCXFINCZESS-IBGZPJMESA-N 0 0 381.520 3.376 50 30 GGEARN C=CCN1CCN(C(=O)c2cccc3c2C(=O)c2cc(Cl)ccc2-3)CCC1=O ZINC000012245981 212096514 /nfs/dbraw/zinc/09/65/14/212096514.db2.gz OWIFCMYLJWRXCE-UHFFFAOYSA-N 0 0 394.858 3.412 50 30 GGEARN C=CCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002235227 212101097 /nfs/dbraw/zinc/10/10/97/212101097.db2.gz IWKYPAFEZAKYEO-UHFFFAOYSA-N 0 0 386.864 3.442 50 30 GGEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1 ZINC000002208825 212101152 /nfs/dbraw/zinc/10/11/52/212101152.db2.gz HNOJRKXTOVHQJH-AQTBWJFISA-N 0 0 375.453 3.239 50 30 GGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1cccc(F)c1 ZINC000001067714 212100586 /nfs/dbraw/zinc/10/05/86/212100586.db2.gz AJBJGXSWRIZXGJ-SFHVURJKSA-N 0 0 381.407 3.486 50 30 GGEARN C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000001099190 212100184 /nfs/dbraw/zinc/10/01/84/212100184.db2.gz GXMFQMRIWRCOBH-UHFFFAOYSA-N 0 0 375.450 3.028 50 30 GGEARN C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001024912 212100188 /nfs/dbraw/zinc/10/01/88/212100188.db2.gz CYDJAQILPANZHG-KHPPLWFESA-N 0 0 381.276 3.159 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cccnc1 ZINC000000718698 212100339 /nfs/dbraw/zinc/10/03/39/212100339.db2.gz IXAGUYKDKGNAKE-UHFFFAOYSA-N 0 0 393.472 3.460 50 30 GGEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000000759611 212100025 /nfs/dbraw/zinc/10/00/25/212100025.db2.gz CQUYCGXYZNLNJZ-UHFFFAOYSA-N 0 0 382.891 3.425 50 30 GGEARN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OCC)c1O ZINC000000981832 212100088 /nfs/dbraw/zinc/10/00/88/212100088.db2.gz MNPVVKHJDKXJRU-HGLKBHAMSA-N 0 0 391.445 3.117 50 30 GGEARN C=C(C)CNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2 ZINC000008739290 212096364 /nfs/dbraw/zinc/09/63/64/212096364.db2.gz GZGMATYAZZSYDH-UHFFFAOYSA-N 0 0 395.532 3.172 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(O)c(OC)c1)CC(=O)N2 ZINC000009012460 212096247 /nfs/dbraw/zinc/09/62/47/212096247.db2.gz ZCXMCYALKNWTBQ-JTQLQIEISA-N 0 0 389.433 3.307 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cccnc1 ZINC000008471258 212096305 /nfs/dbraw/zinc/09/63/05/212096305.db2.gz JGJVELNWBNAFNP-UHFFFAOYSA-N 0 0 376.445 3.129 50 30 GGEARN C=CCn1c(-c2ccccc2Cl)nn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S ZINC000006667746 212082543 /nfs/dbraw/zinc/08/25/43/212082543.db2.gz MXPRLZSQCRUBMN-JGGQBBKZSA-N 0 0 377.853 3.176 50 30 GGEARN C=CCOc1ccc(C2=NO[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1 ZINC000006660630 212082550 /nfs/dbraw/zinc/08/25/50/212082550.db2.gz BKIFACNGJWKQGI-HXUWFJFHSA-N 0 0 380.400 3.154 50 30 GGEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cccc(Br)c1 ZINC000004716198 212080269 /nfs/dbraw/zinc/08/02/69/212080269.db2.gz ZMKYZGSSWADITC-CQSZACIVSA-N 0 0 375.226 3.059 50 30 GGEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cccc(Br)c1 ZINC000004716197 212080092 /nfs/dbraw/zinc/08/00/92/212080092.db2.gz ZMKYZGSSWADITC-AWEZNQCLSA-N 0 0 375.226 3.059 50 30 GGEARN C=CCn1c(N)c(C(=O)NCc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000005055104 212080155 /nfs/dbraw/zinc/08/01/55/212080155.db2.gz GVDCLSFDJRKTPG-UHFFFAOYSA-N 0 0 387.443 3.291 50 30 GGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccccc2OC)c1=O ZINC000004858625 212079737 /nfs/dbraw/zinc/07/97/37/212079737.db2.gz CMOPCDDTWKYASS-UHFFFAOYSA-N 0 0 383.411 3.478 50 30 GGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000004738715 212079785 /nfs/dbraw/zinc/07/97/85/212079785.db2.gz ISJOXDQJLLTIPP-IBGZPJMESA-N 0 0 393.443 3.356 50 30 GGEARN C=C(C)Cn1c(N)cc(=O)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000004840432 212079466 /nfs/dbraw/zinc/07/94/66/212079466.db2.gz VXJUQKAAOHUEQF-UHFFFAOYSA-N 0 0 398.410 3.151 50 30 GGEARN C=CCn1c(N)c(C(=O)NCCc2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000004825437 212079504 /nfs/dbraw/zinc/07/95/04/212079504.db2.gz DZYFDYDQFNKSPD-UHFFFAOYSA-N 0 0 389.434 3.464 50 30 GGEARN C=CCNS(=O)(=O)c1ccc(NC(=O)Cc2cccc3ccccc32)cc1 ZINC000004856055 212079556 /nfs/dbraw/zinc/07/95/56/212079556.db2.gz HYNFQVZMGMDBSC-UHFFFAOYSA-N 0 0 380.469 3.485 50 30 GGEARN C=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OC ZINC000006974141 212082149 /nfs/dbraw/zinc/08/21/49/212082149.db2.gz YZUNHBTYKQYPDZ-UHFFFAOYSA-N 0 0 385.287 3.329 50 30 GGEARN C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4OC)cnn32)CC1 ZINC000005350304 212081799 /nfs/dbraw/zinc/08/17/99/212081799.db2.gz LNIFZJWBHQEQGC-UHFFFAOYSA-N 0 0 377.492 3.411 50 30 GGEARN C=C(C)CN1C(=O)C(=CNc2ccc(Cl)cc2Cl)C(=O)N(C)C1=S ZINC000005457036 212081612 /nfs/dbraw/zinc/08/16/12/212081612.db2.gz RKUQUEZOSWFZIO-YRNVUSSQSA-N 0 0 384.288 3.451 50 30 GGEARN C#CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC ZINC000006490407 212081621 /nfs/dbraw/zinc/08/16/21/212081621.db2.gz FNOLUNUWJJXTTE-LGMDPLHJSA-N 0 0 384.501 3.440 50 30 GGEARN C#CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1 ZINC000005065075 212080599 /nfs/dbraw/zinc/08/05/99/212080599.db2.gz VITKOIFYRDFPHD-FQEVSTJZSA-N 0 0 375.428 3.274 50 30 GGEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(Br)cc2)C1=O ZINC000004164519 212077281 /nfs/dbraw/zinc/07/72/81/212077281.db2.gz UBRMUYNKKSAFIT-LJQANCHMSA-N 0 0 386.245 3.442 50 30 GGEARN C=CCNC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc21 ZINC000002376886 220528193 /nfs/dbraw/zinc/52/81/93/220528193.db2.gz CQHDUUYKYIGCJS-DHRITJCHSA-N 0 0 384.443 3.273 50 30 GGEARN CSc1nc(N)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N ZINC000002314923 220522482 /nfs/dbraw/zinc/52/24/82/220522482.db2.gz CTWFYCGKNTWPNP-UHFFFAOYSA-N 0 0 399.423 3.402 50 30 GGEARN C[C@@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(=O)N2 ZINC000002333011 220524342 /nfs/dbraw/zinc/52/43/42/220524342.db2.gz IXPMJODXFQTJDI-CZUORRHYSA-N 0 0 377.404 3.265 50 30 GGEARN COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000002529683 220542251 /nfs/dbraw/zinc/54/22/51/220542251.db2.gz SOORYYBNXUPABV-DNTJNYDQSA-N 0 0 398.271 3.388 50 30 GGEARN Cc1c(C#N)c(NC(=O)c2ccc(Br)o2)sc1C(=O)N(C)C ZINC000002764463 220562398 /nfs/dbraw/zinc/56/23/98/220562398.db2.gz IVHCKNLEFKFHFU-UHFFFAOYSA-N 0 0 382.239 3.238 50 30 GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000002692881 220553071 /nfs/dbraw/zinc/55/30/71/220553071.db2.gz QSLJALGNYRQLHF-UHFFFAOYSA-N 0 0 387.486 3.235 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000002800964 220568570 /nfs/dbraw/zinc/56/85/70/220568570.db2.gz CSVPMFMRQXNUMN-IBGZPJMESA-N 0 0 381.428 3.170 50 30 GGEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(Br)cc1 ZINC000002916588 220582777 /nfs/dbraw/zinc/58/27/77/220582777.db2.gz GQTXBLXGRLXBIR-AWEZNQCLSA-N 0 0 375.226 3.059 50 30 GGEARN CCOc1ccccc1/C=N/NS(=O)(=O)c1ccc(Br)cc1 ZINC000003472180 220648321 /nfs/dbraw/zinc/64/83/21/220648321.db2.gz RBNXXYLAZKPGHV-GZTJUZNOSA-N 0 0 383.267 3.160 50 30 GGEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(C)cc4)c(=O)n3n2)cc1 ZINC000003649244 220663324 /nfs/dbraw/zinc/66/33/24/220663324.db2.gz SQEQIUHGCDEUPH-AQTBWJFISA-N 0 0 375.453 3.239 50 30 GGEARN Fc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C(N3CCOCC3)O2)cc1 ZINC000003665377 220665175 /nfs/dbraw/zinc/66/51/75/220665175.db2.gz PYJXZMHLOPKIID-UHFFFAOYSA-N 0 0 399.266 3.112 50 30 GGEARN CCCCN1C(=O)[C@](NC(=O)C2CC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000004019080 220672732 /nfs/dbraw/zinc/67/27/32/220672732.db2.gz QOWNJJYHBGNUOO-SFHVURJKSA-N 0 0 386.414 3.099 50 30 GGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C)cc1 ZINC000004248279 220696276 /nfs/dbraw/zinc/69/62/76/220696276.db2.gz IZFGDNWTIXNTKG-INIZCTEOSA-N 0 0 379.460 3.066 50 30 GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 ZINC000004173433 220689704 /nfs/dbraw/zinc/68/97/04/220689704.db2.gz KAYINCPGVRBORX-UHFFFAOYSA-N 0 0 396.512 3.248 50 30 GGEARN Cn1c2ccccc2c2nnc(Sc3cc(C#N)c(C#N)cc3[N+](=O)[O-])nc21 ZINC000004698211 220749261 /nfs/dbraw/zinc/74/92/61/220749261.db2.gz MNTFGAJVSSGHKC-UHFFFAOYSA-N 0 0 387.384 3.319 50 30 GGEARN COc1cc2nc(SCC#N)n(CCc3ccccc3)c(=N)c2cc1OC ZINC000100330694 533179904 /nfs/dbraw/zinc/17/99/04/533179904.db2.gz CFDWIXLGQPPHIJ-UHFFFAOYSA-N 0 0 380.473 3.391 50 30 GGEARN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1 ZINC000004717930 220754319 /nfs/dbraw/zinc/75/43/19/220754319.db2.gz ZRPHZYINOYRYBN-BXTJHSDWSA-N 0 0 379.412 3.073 50 30 GGEARN COc1cc(/C=C/c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc(OC)c1OC ZINC000004858465 220777744 /nfs/dbraw/zinc/77/77/44/220777744.db2.gz ZZBFAZWJZYUAJN-UZYOAWRESA-N 0 0 385.420 3.333 50 30 GGEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)c(O)c3)C(=O)N2C)cc1 ZINC000005033195 220815487 /nfs/dbraw/zinc/81/54/87/220815487.db2.gz RJMIYRCIXVPBTP-YBLIXAOFSA-N 0 0 398.440 3.421 50 30 GGEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1O ZINC000004987416 220806827 /nfs/dbraw/zinc/80/68/27/220806827.db2.gz AVKZXMJBVOUXAF-ZBFHGGJFSA-N 0 0 393.439 3.414 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)cc1 ZINC000005045109 220819362 /nfs/dbraw/zinc/81/93/62/220819362.db2.gz QRFRMZVSIODQTD-MRXNPFEDSA-N 0 0 375.808 3.466 50 30 GGEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2ccc(F)cc2)c1=O ZINC000005268966 220854545 /nfs/dbraw/zinc/85/45/45/220854545.db2.gz CTBTWUAWWKLEMH-UHFFFAOYSA-N 0 0 392.346 3.068 50 30 GGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000005303149 220855662 /nfs/dbraw/zinc/85/56/62/220855662.db2.gz WOKHJGHJZFGSLS-MKRGEVTBSA-N 0 0 380.535 3.067 50 30 GGEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000005205048 220844739 /nfs/dbraw/zinc/84/47/39/220844739.db2.gz NCJMZROTOYPMFB-LGCYAQKOSA-N 0 0 394.562 3.458 50 30 GGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)C1CCCCC1 ZINC000005321915 220857565 /nfs/dbraw/zinc/85/75/65/220857565.db2.gz QIWYPYBVRVDVPS-YUMLTWSLSA-N 0 0 396.509 3.007 50 30 GGEARN FC(F)(F)c1ccc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)cc1 ZINC000005626240 220887985 /nfs/dbraw/zinc/88/79/85/220887985.db2.gz FASQSRCSNNWNIE-DNTJNYDQSA-N 0 0 378.383 3.347 50 30 GGEARN Cc1nc(NC(=O)c2ccc(C#N)cc2F)ccc1I ZINC000006701277 220951527 /nfs/dbraw/zinc/95/15/27/220951527.db2.gz HHYBQEQKVMJIKH-UHFFFAOYSA-N 0 0 381.148 3.258 50 30 GGEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000006757803 220959290 /nfs/dbraw/zinc/95/92/90/220959290.db2.gz ACBVLXGIPBFSKE-UHFFFAOYSA-N 0 0 382.807 3.422 50 30 GGEARN N#Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)c3c(c2=O)CCCC3)c1 ZINC000006767394 220959713 /nfs/dbraw/zinc/95/97/13/220959713.db2.gz GJUWQUOBINDDCF-UHFFFAOYSA-N 0 0 384.439 3.299 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000006786185 220960890 /nfs/dbraw/zinc/96/08/90/220960890.db2.gz ITEASZUWVLUVFP-GOSISDBHSA-N 0 0 385.391 3.059 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000006812882 220967379 /nfs/dbraw/zinc/96/73/79/220967379.db2.gz AMNJUXKEQSUYKO-IBGZPJMESA-N 0 0 399.418 3.367 50 30 GGEARN N#Cc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000007683576 221005794 /nfs/dbraw/zinc/00/57/94/221005794.db2.gz WEOMRASEVRIBHO-KRWDZBQOSA-N 0 0 389.864 3.003 50 30 GGEARN CCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000008195343 221030189 /nfs/dbraw/zinc/03/01/89/221030189.db2.gz VOIIIKFHYATBRV-UHFFFAOYSA-N 0 0 378.457 3.409 50 30 GGEARN Cn1c2ccccc2nc1C1=C(N)N(c2ccc(N3CCCCC3)cc2)CC1=O ZINC000008844130 221059985 /nfs/dbraw/zinc/05/99/85/221059985.db2.gz ZDZBVVNCMXYKKC-UHFFFAOYSA-N 0 0 387.487 3.280 50 30 GGEARN C=CCNC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1 ZINC000008852300 221060673 /nfs/dbraw/zinc/06/06/73/221060673.db2.gz HCLJTUSMOCWBAD-UHFFFAOYSA-N 0 0 381.910 3.372 50 30 GGEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000008915066 221062708 /nfs/dbraw/zinc/06/27/08/221062708.db2.gz UJYLXXLXFUMFSA-RHSMWYFYSA-N 0 0 378.403 3.301 50 30 GGEARN CCNC(=S)NN=Cc1cc(Br)cc(Br)c1OC ZINC000008671181 221048762 /nfs/dbraw/zinc/04/87/62/221048762.db2.gz HMRIGSYVGFSWIH-GIDUJCDVSA-N 0 0 395.120 3.449 50 30 GGEARN CCc1nn(-c2cc(Oc3cccc(OC(F)(F)F)c3)ncn2)c(N)c1C#N ZINC000008715329 221051994 /nfs/dbraw/zinc/05/19/94/221051994.db2.gz DKQREEZKZSNRGE-UHFFFAOYSA-N 0 0 390.325 3.369 50 30 GGEARN Nc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(N2)c2ccccc2C1=O ZINC000008767139 221056713 /nfs/dbraw/zinc/05/67/13/221056713.db2.gz JATWJDVZDIBCQO-ZDUSSCGKSA-N 0 0 376.803 3.171 50 30 GGEARN N#Cc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc1 ZINC000011999241 221142038 /nfs/dbraw/zinc/14/20/38/221142038.db2.gz SEUBBNYKGJFXQE-UHFFFAOYSA-N 0 0 389.864 3.394 50 30 GGEARN CCCCc1ccc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000012276984 221174907 /nfs/dbraw/zinc/17/49/07/221174907.db2.gz UFTNEYPSVAJLBM-WMEZAZGNSA-N 0 0 380.535 3.041 50 30 GGEARN N#Cc1ccc(NC(=O)c2ccc(Cl)c(N3CCCCS3(=O)=O)c2)cc1 ZINC000012195256 221165251 /nfs/dbraw/zinc/16/52/51/221165251.db2.gz WOFLUPRSYZYCDL-UHFFFAOYSA-N 0 0 389.864 3.394 50 30 GGEARN N#Cc1cccc(NC(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)c1 ZINC000012195957 221166178 /nfs/dbraw/zinc/16/61/78/221166178.db2.gz VFBIOOSISHCWJP-UHFFFAOYSA-N 0 0 389.864 3.394 50 30 GGEARN CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1cccc(Br)c1 ZINC000012250062 221173151 /nfs/dbraw/zinc/17/31/51/221173151.db2.gz XVVSULXZDDPMIG-AWEZNQCLSA-N 0 0 380.238 3.159 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl ZINC000013285556 221264989 /nfs/dbraw/zinc/26/49/89/221264989.db2.gz UQFAQVMYPHGSRZ-GOSISDBHSA-N 0 0 375.852 3.498 50 30 GGEARN CCOC(=O)[C@]1(C)C(=NNc2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1 ZINC000013110773 221261691 /nfs/dbraw/zinc/26/16/91/221261691.db2.gz XUZCHJDOJIUOTM-UZXYXVAJSA-N 0 0 399.834 3.046 50 30 GGEARN C[C@@H](Sc1ncnc2[nH]cnc21)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000013572743 221274847 /nfs/dbraw/zinc/27/48/47/221274847.db2.gz JDRHKAMDFNJKDI-SECBINFHSA-N 0 0 384.490 3.284 50 30 GGEARN C[C@H](Sc1ncnc2[nH]cnc21)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000013572748 221274985 /nfs/dbraw/zinc/27/49/85/221274985.db2.gz JDRHKAMDFNJKDI-VIFPVBQESA-N 0 0 384.490 3.284 50 30 GGEARN COc1ccc(N2CSc3nc(-c4ccccc4)c(C#N)c(=O)n3C2)cc1 ZINC000013734564 221285085 /nfs/dbraw/zinc/28/50/85/221285085.db2.gz WPKUFLPHYWPCNB-UHFFFAOYSA-N 0 0 376.441 3.318 50 30 GGEARN O=C1Nc2ccccc2C1=NNc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000015778071 221344225 /nfs/dbraw/zinc/34/42/25/221344225.db2.gz AQKJCAGYGLXQSK-UHFFFAOYSA-N 0 0 381.395 3.154 50 30 GGEARN CC(NCCNc1c(F)c(F)c(CO)c(F)c1F)=C1C(=O)C[C@H]2[C@@H]1C2(C)C ZINC000016038015 221356192 /nfs/dbraw/zinc/35/61/92/221356192.db2.gz GRAGAGPVWPFWNF-CJVMLZLKSA-N 0 0 386.389 3.256 50 30 GGEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000016033657 221356463 /nfs/dbraw/zinc/35/64/63/221356463.db2.gz LXEWNQWGJYWELY-YDZRNGNQSA-N 0 0 375.815 3.379 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000017180873 221380452 /nfs/dbraw/zinc/38/04/52/221380452.db2.gz CMIHFRYUFCPGHY-IBGZPJMESA-N 0 0 381.428 3.228 50 30 GGEARN Cc1cccn2c1nc1c(cc(C#N)c(=O)n1-c1ccccc1C(F)(F)F)c2=O ZINC000016742000 221369339 /nfs/dbraw/zinc/36/93/39/221369339.db2.gz YSTWSXFJHJZEGH-UHFFFAOYSA-N 0 0 396.328 3.198 50 30 GGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1(c2ccccc2)CCOCC1 ZINC000016974415 221374396 /nfs/dbraw/zinc/37/43/96/221374396.db2.gz QXBIKPFDEXVZQT-UHFFFAOYSA-N 0 0 397.862 3.015 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000018055237 221385661 /nfs/dbraw/zinc/38/56/61/221385661.db2.gz ACQNBMYEXFRNFK-CQSZACIVSA-N 0 0 376.181 3.454 50 30 GGEARN COc1ccccc1[C@@H]1NC(=O)C(O)=C1C(=O)c1ccc(Br)cc1 ZINC000018059656 221386665 /nfs/dbraw/zinc/38/66/65/221386665.db2.gz KOGMYONDNVSRMM-HNNXBMFYSA-N 0 0 388.217 3.324 50 30 GGEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000018116843 221387550 /nfs/dbraw/zinc/38/75/50/221387550.db2.gz XTZWMAPAKWTAHT-VFOOBRQFSA-N 0 0 387.436 3.424 50 30 GGEARN CC[C@H](Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000018094193 221387597 /nfs/dbraw/zinc/38/75/97/221387597.db2.gz ZWEWXSYMOXEWEX-ZDUSSCGKSA-N 0 0 388.518 3.400 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000018178765 221388423 /nfs/dbraw/zinc/38/84/23/221388423.db2.gz ZUZUNFREFUYVNW-CQSZACIVSA-N 0 0 376.181 3.454 50 30 GGEARN Cc1ccc2c3c1/C(=N\NC(N)=S)C(=O)N3C(C)(C)C[C@@]2(C)c1ccccc1 ZINC000018179056 221388626 /nfs/dbraw/zinc/38/86/26/221388626.db2.gz AEDXTADOCCHRIO-ZRZWOPFXSA-N 0 0 392.528 3.367 50 30 GGEARN Cc1nn2c([n-]1)nc(=O)c1c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000018219606 221389732 /nfs/dbraw/zinc/38/97/32/221389732.db2.gz OFSWFDMDKALHPO-HNNXBMFYSA-N 0 0 393.422 3.478 50 30 GGEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000018199475 221389909 /nfs/dbraw/zinc/38/99/09/221389909.db2.gz HRAKGWDZMZNVDO-GOSISDBHSA-N 0 0 385.423 3.295 50 30 GGEARN COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000018195890 221389917 /nfs/dbraw/zinc/38/99/17/221389917.db2.gz RSGKMRLTZGPSRN-AWEZNQCLSA-N 0 0 385.420 3.039 50 30 GGEARN COc1cc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000018195888 221389947 /nfs/dbraw/zinc/38/99/47/221389947.db2.gz RSGKMRLTZGPSRN-CQSZACIVSA-N 0 0 385.420 3.039 50 30 GGEARN COc1cc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)ccc1O ZINC000018197624 221389984 /nfs/dbraw/zinc/38/99/84/221389984.db2.gz RCIXLYFJZGXGKD-BLVKFPJESA-N 0 0 394.456 3.470 50 30 GGEARN COC(=O)c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000018207630 221390448 /nfs/dbraw/zinc/39/04/48/221390448.db2.gz DGMQLSIARKYLNP-SFHVURJKSA-N 0 0 383.444 3.250 50 30 GGEARN CCOC(=O)CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 ZINC000020573746 221500361 /nfs/dbraw/zinc/50/03/61/221500361.db2.gz VWLKSSFIFUWXGK-UHFFFAOYSA-N 0 0 389.521 3.104 50 30 GGEARN COc1ccc(Cl)cc1C(=O)N1CC(=O)N(c2ccccc2C#N)C[C@@H]1C ZINC000082087467 136173330 /nfs/dbraw/zinc/17/33/30/136173330.db2.gz AAERLHQNSLCLLV-ZDUSSCGKSA-N 0 0 383.835 3.098 50 30 GGEARN COc1ccc(Cl)cc1C(=O)N1CC(=O)N(c2ccccc2C#N)C[C@H]1C ZINC000082087466 136173350 /nfs/dbraw/zinc/17/33/50/136173350.db2.gz AAERLHQNSLCLLV-CYBMUJFWSA-N 0 0 383.835 3.098 50 30 GGEARN Cc1cccc2cc(C(=O)N3CCN(c4ccc(C#N)cc4)C(=O)C3)c(C)nc12 ZINC000082107289 136173629 /nfs/dbraw/zinc/17/36/29/136173629.db2.gz GMONYIYOYHVCOG-UHFFFAOYSA-N 0 0 384.439 3.212 50 30 GGEARN Cc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1 ZINC000091435012 136176408 /nfs/dbraw/zinc/17/64/08/136176408.db2.gz JHBLDHRTBWOXHW-UHFFFAOYSA-N 0 0 389.503 3.374 50 30 GGEARN N#Cc1cccnc1N1CCC(NC(=O)c2c[nH]nc2C2CCCCC2)CC1 ZINC000091781579 136177112 /nfs/dbraw/zinc/17/71/12/136177112.db2.gz QQTYZRFZYQHJIV-UHFFFAOYSA-N 0 0 378.480 3.123 50 30 GGEARN Cc1nccn1-c1ccc(NC(=O)[C@@H]2CCCN(c3ncccc3C#N)C2)cc1 ZINC000095510746 136180642 /nfs/dbraw/zinc/18/06/42/136180642.db2.gz COOMSMIANWKRJH-GOSISDBHSA-N 0 0 386.459 3.303 50 30 GGEARN N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccccc3s2)cc1 ZINC000022998145 221578134 /nfs/dbraw/zinc/57/81/34/221578134.db2.gz WZKJMVJDXZNJTD-UHFFFAOYSA-N 0 0 392.484 3.147 50 30 GGEARN CCCC(=O)N1CCN(c2oc(/C=C/c3ccc(OC)cc3)nc2C#N)CC1 ZINC000036628751 221863021 /nfs/dbraw/zinc/86/30/21/221863021.db2.gz DYTLPNHBBQMABT-JXMROGBWSA-N 0 0 380.448 3.174 50 30 GGEARN Cc1oc(-c2nc(C#N)c(NC(C)C)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040268115 221917581 /nfs/dbraw/zinc/91/75/81/221917581.db2.gz PZJADMWPYFCFPU-UHFFFAOYSA-N 0 0 378.454 3.110 50 30 GGEARN Cc1cc2c(cc1CNC(=O)Cn1cc(C#N)c3ccccc31)OCCCO2 ZINC000064987188 222092745 /nfs/dbraw/zinc/09/27/45/222092745.db2.gz XBABXSUWKWVTPS-UHFFFAOYSA-N 0 0 375.428 3.299 50 30 GGEARN CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccccc3C#N)c2c1=O ZINC000065113373 222102190 /nfs/dbraw/zinc/10/21/90/222102190.db2.gz MIILEESLESGIOI-UHFFFAOYSA-N 0 0 397.438 3.395 50 30 GGEARN Cc1nn(CCO)c(C)c1-c1cc(-c2cc(F)c(F)c(F)c2)nc(N)c1C#N ZINC000071763428 222196194 /nfs/dbraw/zinc/19/61/94/222196194.db2.gz CSEWIKNDBMPFGO-UHFFFAOYSA-N 0 0 387.365 3.092 50 30 GGEARN N#Cc1cccc(C(=O)N2CCC[C@@H](c3nccn3Cc3cscn3)C2)c1 ZINC000095509096 222340405 /nfs/dbraw/zinc/34/04/05/222340405.db2.gz PHYXTXPPYFDANP-QGZVFWFLSA-N 0 0 377.473 3.279 50 30 GGEARN O=S(=O)(NCC#CCN1CCc2ccccc2C1)c1ccc2ccccc2c1 ZINC000077197669 222275051 /nfs/dbraw/zinc/27/50/51/222275051.db2.gz BCQJJFRZHZWNAY-UHFFFAOYSA-N 0 0 390.508 3.180 50 30 GGEARN CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC ZINC000096019735 222372189 /nfs/dbraw/zinc/37/21/89/222372189.db2.gz NHMFXPHQGFFFDT-UHFFFAOYSA-N 0 0 396.557 3.303 50 30 GGEARN CC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@H]3c2ccc(C#N)cc2)CCO1 ZINC000096116727 222382872 /nfs/dbraw/zinc/38/28/72/222382872.db2.gz FCBXJOKJNXLPGA-YOEHRIQHSA-N 0 0 398.488 3.365 50 30 GGEARN N#Cc1ccc(NC(=O)NCC2(N3CCOCC3)CCCC2)c2ccccc12 ZINC000096154085 222391964 /nfs/dbraw/zinc/39/19/64/222391964.db2.gz YQBWTHDMKWRSPF-UHFFFAOYSA-N 0 0 378.476 3.478 50 30 GGEARN N#Cc1c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)sc2c1CCCCC2 ZINC000102445328 222480311 /nfs/dbraw/zinc/48/03/11/222480311.db2.gz VZTRLLOOMSUAFA-GJZGRUSLSA-N 0 0 399.516 3.392 50 30 GGEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CC(OCc2ccccc2F)C1 ZINC000426562789 533714897 /nfs/dbraw/zinc/71/48/97/533714897.db2.gz AFPGAVRMXXSTDW-UHFFFAOYSA-N 0 0 377.419 3.388 50 30 GGEARN COc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019762570 533725981 /nfs/dbraw/zinc/72/59/81/533725981.db2.gz UTNYSOCKZWJDOU-DYESRHJHSA-N 0 0 397.471 3.385 50 30 biogenic GGEARN COc1cc(CNC(=O)N2CCC(C#N)(c3ccccc3)CC2)cc(OC)c1 ZINC000426443025 533838848 /nfs/dbraw/zinc/83/88/48/533838848.db2.gz BIHMEDOBKLIVOU-UHFFFAOYSA-N 0 0 379.460 3.471 50 30 GGEARN C#CCN1c2ccccc2[C@]2(CC(=O)Nc3c2cnn3Cc2ccc(C)cc2)C1=O ZINC000032090473 518273194 /nfs/dbraw/zinc/27/31/94/518273194.db2.gz KVOAMFNXFUFPQZ-DEOSSOPVSA-N 0 0 396.450 3.497 50 30 GGEARN C#CCN1c2ccccc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000020735294 518274125 /nfs/dbraw/zinc/27/41/25/518274125.db2.gz HJJDIAYJBMZKOY-HSZRJFAPSA-N 0 0 382.423 3.438 50 30 GGEARN C#CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1 ZINC000019794413 518329837 /nfs/dbraw/zinc/32/98/37/518329837.db2.gz PJQJSXKQFSRJDL-HXUWFJFHSA-N 0 0 385.419 3.440 50 30 GGEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1c(OC)cccc1OC ZINC000100910415 518340614 /nfs/dbraw/zinc/34/06/14/518340614.db2.gz AJMQQOHPYAKHEY-MRCUWXFGSA-N 0 0 382.441 3.103 50 30 GGEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100909934 518340746 /nfs/dbraw/zinc/34/07/46/518340746.db2.gz BOHRZJHLPUTHGP-MRCUWXFGSA-N 0 0 382.441 3.103 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1cc(OC)cc(OC)c1 ZINC000100909927 518341184 /nfs/dbraw/zinc/34/11/84/518341184.db2.gz QXKHSQCVFZRYNJ-DQRAZIAOSA-N 0 0 396.468 3.493 50 30 GGEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100910088 518341415 /nfs/dbraw/zinc/34/14/15/518341415.db2.gz HUFIQYORDZATAC-MRCUWXFGSA-N 0 0 382.441 3.103 50 30 GGEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000101035533 518341910 /nfs/dbraw/zinc/34/19/10/518341910.db2.gz WHQJBFNFGCPQDX-VXPUYCOJSA-N 0 0 397.412 3.003 50 30 GGEARN C#CCn1c2cc(C)c(C)cc2s/c1=N\C(=O)c1cccc(S(C)(=O)=O)c1 ZINC000101074356 518342188 /nfs/dbraw/zinc/34/21/88/518342188.db2.gz WHIWWXQJMHUGMX-MRCUWXFGSA-N 0 0 398.509 3.097 50 30 GGEARN C#CCn1c2cc3c(cc2sc1=NC(=O)Cc1ccc(C)c(C)c1)OCO3 ZINC000100987589 518342557 /nfs/dbraw/zinc/34/25/57/518342557.db2.gz QWENJTUIRUHWHP-DQRAZIAOSA-N 0 0 378.453 3.352 50 30 GGEARN C#CCn1c2ccc(OCC)cc2s/c1=N\C(=O)c1cnc2ccccc2n1 ZINC000100875952 518343511 /nfs/dbraw/zinc/34/35/11/518343511.db2.gz NYKOQERDPVKTKZ-FLFQWRMESA-N 0 0 388.452 3.419 50 30 GGEARN c1sc(N=NCc2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)OCCO2 ZINC000002684381 518376448 /nfs/dbraw/zinc/37/64/48/518376448.db2.gz VLMYTFRCSNGDCG-AWQFTUOYSA-N 0 0 381.413 3.178 50 30 GGEARN C/C(=N\NC(=S)Nc1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1 ZINC000017081201 518463366 /nfs/dbraw/zinc/46/33/66/518463366.db2.gz MIRCIKMYQDHTJO-YBFXNURJSA-N 0 0 396.925 3.422 50 30 GGEARN C/N=C1/S/C(=C\c2ccccc2OCC(=O)Nc2ccccc2)C(=O)N1C ZINC000004679414 518571607 /nfs/dbraw/zinc/57/16/07/518571607.db2.gz XAPVZFQYNJUZNT-WIQPNEMMSA-N 0 0 381.457 3.236 50 30 GGEARN C=C(C)CN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)NCC(C)C)c1=O ZINC000014982006 518597030 /nfs/dbraw/zinc/59/70/30/518597030.db2.gz GNCZTKMIJOENGH-UHFFFAOYSA-N 0 0 387.524 3.387 50 30 GGEARN C=C(C)CN(CC)Cc1nc2c(C)cccc2c(N2CCCN(C(C)=O)CC2)n1 ZINC000014881610 518599341 /nfs/dbraw/zinc/59/93/41/518599341.db2.gz DCVOXYBRBUILBF-UHFFFAOYSA-N 0 0 395.551 3.395 50 30 GGEARN C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC)n1CCc1ccccc1 ZINC000055283486 518600398 /nfs/dbraw/zinc/60/03/98/518600398.db2.gz APYMZMOQVGFWQA-UHFFFAOYSA-N 0 0 375.538 3.317 50 30 GGEARN C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(Br)ccc32)CC1 ZINC000020721699 518604146 /nfs/dbraw/zinc/60/41/46/518604146.db2.gz YEJRUPNKHSVCLE-QGZVFWFLSA-N 0 0 392.297 3.250 50 30 GGEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3cccnc3)c(=O)oc2c1 ZINC000006624174 518615641 /nfs/dbraw/zinc/61/56/41/518615641.db2.gz MCAKRKVLRHBAHF-UHFFFAOYSA-N 0 0 378.428 3.310 50 30 biogenic GGEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]cn3)c(=O)oc2c1 ZINC000006624657 518616454 /nfs/dbraw/zinc/61/64/54/518616454.db2.gz IQBDDKFEUXJASK-UHFFFAOYSA-N 0 0 395.459 3.071 50 30 biogenic GGEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)[C@@H]1CC(Cc2cccc(Cl)c2)=NO1 ZINC000011997025 518687251 /nfs/dbraw/zinc/68/72/51/518687251.db2.gz NBAALZIAINMWFC-KDOFPFPSSA-N 0 0 376.884 3.415 50 30 GGEARN C=CCN(C(=O)Cn1nc(C(F)F)c2c1CCC2)c1nc(C)c(C(C)=O)s1 ZINC000036614181 518736070 /nfs/dbraw/zinc/73/60/70/518736070.db2.gz DOIGUABICVZRCG-UHFFFAOYSA-N 0 0 394.447 3.496 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1cccc(OC)c1 ZINC000004943636 518798602 /nfs/dbraw/zinc/79/86/02/518798602.db2.gz CHUYBFZAIIFTAQ-UHFFFAOYSA-N 0 0 379.416 3.339 50 30 GGEARN C=CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000019226874 518799508 /nfs/dbraw/zinc/79/95/08/518799508.db2.gz UJVBREZSENMRRG-MRXNPFEDSA-N 0 0 380.897 3.479 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)CCC(=O)NC1CCCC1 ZINC000055168280 518799702 /nfs/dbraw/zinc/79/97/02/518799702.db2.gz VDVIXTWNGTZJGZ-UHFFFAOYSA-N 0 0 382.464 3.090 50 30 GGEARN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1 ZINC000035287427 518835388 /nfs/dbraw/zinc/83/53/88/518835388.db2.gz FLJWXJFCRUMLMM-PMACEKPBSA-N 0 0 393.487 3.373 50 30 GGEARN C=CCN1C(=O)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)N=C1c1ccccc1 ZINC000012363498 518844566 /nfs/dbraw/zinc/84/45/66/518844566.db2.gz SOOSMQWRPNVWKY-LJQANCHMSA-N 0 0 393.409 3.417 50 30 GGEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1nccs1 ZINC000100411272 518846411 /nfs/dbraw/zinc/84/64/11/518846411.db2.gz KAXCTNGJCCJIJX-ZCBJIMFGSA-N 0 0 390.465 3.429 50 30 GGEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2)c2cccc(C)c21 ZINC000032105964 518848831 /nfs/dbraw/zinc/84/88/31/518848831.db2.gz BUIKTXGJGKKLRO-HSZRJFAPSA-N 0 0 384.439 3.342 50 30 GGEARN C=CCN1CC2(CCC1=O)CCN(C(=O)c1ccc(OC)c(Cl)c1)CC2 ZINC000092066314 518857544 /nfs/dbraw/zinc/85/75/44/518857544.db2.gz ONNCFNJLILIUCH-UHFFFAOYSA-N 0 0 376.884 3.379 50 30 GGEARN C=CCN1c2cc(NC(=O)c3cc(=O)c4cccc(C)c4o3)ccc2OCC1=O ZINC000032593364 518874735 /nfs/dbraw/zinc/87/47/35/518874735.db2.gz CNSXWSQBNXERDS-UHFFFAOYSA-N 0 0 390.395 3.265 50 30 GGEARN C=CCN1c2ccc(NS(=O)(=O)c3ccccc3)cc2OCC(C)(C)C1=O ZINC000009166873 518876192 /nfs/dbraw/zinc/87/61/92/518876192.db2.gz UVDMEGUIFJZTHS-UHFFFAOYSA-N 0 0 386.473 3.425 50 30 GGEARN C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl ZINC000005101905 518880319 /nfs/dbraw/zinc/88/03/19/518880319.db2.gz ZWYNJSBPDITZQB-MHWRWJLKSA-N 0 0 384.819 3.142 50 30 GGEARN C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000002830127 518886301 /nfs/dbraw/zinc/88/63/01/518886301.db2.gz GGBHFDVCIUQRSI-UHFFFAOYSA-N 0 0 386.517 3.105 50 30 GGEARN C=CCNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1C1CC1 ZINC000014879387 518944624 /nfs/dbraw/zinc/94/46/24/518944624.db2.gz YUFYDHSRLNDHEF-UHFFFAOYSA-N 0 0 375.432 3.131 50 30 GGEARN C=CCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100156952 518950995 /nfs/dbraw/zinc/95/09/95/518950995.db2.gz IJHJXGCQAMOBRI-UHFFFAOYSA-N 0 0 394.471 3.051 50 30 GGEARN C=CCOc1ccc(C=Nn2c(=O)[nH]c3c4cc(Cl)ccc4[nH]c3c2=O)cc1 ZINC000013549107 519016089 /nfs/dbraw/zinc/01/60/89/519016089.db2.gz QNWRSXVZSJIOSB-SSDVNMTOSA-N 0 0 394.818 3.272 50 30 GGEARN C=CCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)N2CCOCC2)cc1 ZINC000019897848 519027069 /nfs/dbraw/zinc/02/70/69/519027069.db2.gz NCJAPEYENDXHEV-QFIPXVFZSA-N 0 0 396.487 3.063 50 30 GGEARN C=CCOc1cccc(CN(CC)C(=O)c2ccc3c(c2)ncn(C)c3=O)c1 ZINC000055168646 519053764 /nfs/dbraw/zinc/05/37/64/519053764.db2.gz RAFOIWAOWNQIIS-UHFFFAOYSA-N 0 0 377.444 3.161 50 30 GGEARN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1O ZINC000001137667 519124455 /nfs/dbraw/zinc/12/44/55/519124455.db2.gz DWSTXSQARSPSCW-XNTDXEJSSA-N 0 0 391.445 3.119 50 30 GGEARN C=CCc1cc(OC)ccc1OCCOCCn1cnc2ccccc2c1=O ZINC000003003693 519131560 /nfs/dbraw/zinc/13/15/60/519131560.db2.gz XKUJZBUGLSKICQ-UHFFFAOYSA-N 0 0 380.444 3.229 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2O)nnc1-c1ccncc1 ZINC000010677535 519212115 /nfs/dbraw/zinc/21/21/15/519212115.db2.gz RVEYFEFERUGFBC-UHFFFAOYSA-N 0 0 381.461 3.271 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1cccnc1 ZINC000006726817 519217449 /nfs/dbraw/zinc/21/74/49/519217449.db2.gz JZLNQIKNQYMLFM-UHFFFAOYSA-N 0 0 386.868 3.305 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccco1 ZINC000002522888 519220994 /nfs/dbraw/zinc/22/09/94/519220994.db2.gz KPTPPGFFPXLWGX-UHFFFAOYSA-N 0 0 384.417 3.184 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccccn1 ZINC000002369453 519226408 /nfs/dbraw/zinc/22/64/08/519226408.db2.gz ZZIMZSHPRHYZTB-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccncc1 ZINC000010300851 519257847 /nfs/dbraw/zinc/25/78/47/519257847.db2.gz YPGZOXILLGDOJZ-GFCCVEGCSA-N 0 0 386.506 3.410 50 30 GGEARN C=CCn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1ccc2c(c1)OCO2 ZINC000004054192 519260006 /nfs/dbraw/zinc/26/00/06/519260006.db2.gz GCZQCULHAHNHSF-UHFFFAOYSA-N 0 0 383.389 3.314 50 30 GGEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(C(=O)OC)cc1 ZINC000100909737 519260284 /nfs/dbraw/zinc/26/02/84/519260284.db2.gz HDSXARFCKCBQHL-MRCUWXFGSA-N 0 0 382.441 3.425 50 30 GGEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(F)cc1 ZINC000100874449 519262882 /nfs/dbraw/zinc/26/28/82/519262882.db2.gz NKNBNMSYCSWIAA-ZZEZOPTASA-N 0 0 390.461 3.173 50 30 GGEARN C=CCn1c2ccc(F)cc2s/c1=N\C(=O)c1ccccc1S(C)(=O)=O ZINC000101041723 519262921 /nfs/dbraw/zinc/26/29/21/519262921.db2.gz VIIJKYZEQZPLQW-ZZEZOPTASA-N 0 0 390.461 3.173 50 30 GGEARN CC#CCN(Cc1ccco1)C(=O)[C@@H]1CCC(=O)N(Cc2ccccc2F)C1 ZINC000014949080 519337459 /nfs/dbraw/zinc/33/74/59/519337459.db2.gz DWZNWUUGDDXJNK-GOSISDBHSA-N 0 0 382.435 3.209 50 30 GGEARN CC(=O)C(C=Nc1nc(C)c(Br)c(C)n1)C(=O)Nc1ccccc1 ZINC000100068152 519352814 /nfs/dbraw/zinc/35/28/14/519352814.db2.gz OJMLLTQHDHILLA-NTEUORMPSA-N 0 0 389.253 3.379 50 30 GGEARN CC(=O)/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S1 ZINC000013546404 519355264 /nfs/dbraw/zinc/35/52/64/519355264.db2.gz BYZBGJFSUFDUTA-PXNMLYILSA-N 0 0 384.417 3.109 50 30 GGEARN CC(=O)C1=C(C)N[C@H](c2ccc([N+](=O)[O-])cc2)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019325656 519368112 /nfs/dbraw/zinc/36/81/12/519368112.db2.gz OUBTXSONBROKEO-OALUTQOASA-N 0 0 382.376 3.299 50 30 GGEARN CC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019335643 519369289 /nfs/dbraw/zinc/36/92/89/519369289.db2.gz KRRJQHPTJDECOC-OALUTQOASA-N 0 0 382.376 3.299 50 30 GGEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000101302393 519573151 /nfs/dbraw/zinc/57/31/51/519573151.db2.gz NCJMZROTOYPMFB-YTLYVFJMSA-N 0 0 394.562 3.458 50 30 GGEARN CC(=O)Nc1ccc(N=C(C=C[NH2+]Nc2ccc(NC(C)=O)cc2)C(=O)[O-])cc1 ZINC000012379619 519720693 /nfs/dbraw/zinc/72/06/93/519720693.db2.gz ZDZQTWPWGRDBPD-NDCXBJOESA-N 0 0 395.419 3.082 50 30 GGEARN CC(C)c1ccc(S(=O)(=O)N/N=C2\c3cc(Cl)ccc3NC2=O)cc1 ZINC000017077295 519838519 /nfs/dbraw/zinc/83/85/19/519838519.db2.gz XHUDYDHGOTZLIT-UHFFFAOYSA-N 0 0 377.853 3.098 50 30 GGEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1 ZINC000002531268 519902527 /nfs/dbraw/zinc/90/25/27/519902527.db2.gz KZAHCKZJOSCYJN-SRZZPIQSSA-N 0 0 391.880 3.386 50 30 GGEARN CC(C)n1ncc2c1nc1c(sc(=O)n1CC#N)c2-c1ccc2c(c1)OCO2 ZINC000085412671 520079571 /nfs/dbraw/zinc/07/95/71/520079571.db2.gz VQLLCZDFRSKRDM-UHFFFAOYSA-N 0 0 393.428 3.308 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 ZINC000020028992 520501454 /nfs/dbraw/zinc/50/14/54/520501454.db2.gz WXSWVWBOGLUHQR-IRWQIABSSA-N 0 0 397.471 3.171 50 30 GGEARN CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCC(=O)Nc1ccccc1 ZINC000013914998 520629936 /nfs/dbraw/zinc/62/99/36/520629936.db2.gz HGPBZSPKGFAEJN-BOPFTXTBSA-N 0 0 380.400 3.419 50 30 GGEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@@H]1c1ccccc1 ZINC000020310644 520660307 /nfs/dbraw/zinc/66/03/07/520660307.db2.gz PTBSJPVUSCQWSK-FQEVSTJZSA-N 0 0 394.471 3.312 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 ZINC000020028866 520794122 /nfs/dbraw/zinc/79/41/22/520794122.db2.gz MGLUUDDBBUIBFE-LJQANCHMSA-N 0 0 386.879 3.167 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 ZINC000020028867 520795059 /nfs/dbraw/zinc/79/50/59/520795059.db2.gz MGLUUDDBBUIBFE-IBGZPJMESA-N 0 0 386.879 3.167 50 30 GGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100074353 520825145 /nfs/dbraw/zinc/82/51/45/520825145.db2.gz HZERHYRRUCVMGY-OXQOHEQNSA-N 0 0 396.487 3.408 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2F)cc1 ZINC000102856866 520843909 /nfs/dbraw/zinc/84/39/09/520843909.db2.gz GSYRCFFVCOLRAU-LFVOPCPISA-N 0 0 399.418 3.293 50 30 GGEARN CCCCOc1ccc(C=Nc2c(N)n(-c3ccccc3)c(=O)nc2C#N)cc1 ZINC000100178831 520855752 /nfs/dbraw/zinc/85/57/52/520855752.db2.gz LLMPDSZHPZBTER-VLDOUKMHSA-N 0 0 387.443 3.446 50 30 GGEARN CCOc1ccc(N=C2NC(=O)C[C@@H](C(=O)Nc3ccc(OCC)cc3)N2)cc1 ZINC000016996474 520859899 /nfs/dbraw/zinc/85/98/99/520859899.db2.gz MUZKWLGICAKXDR-SFHVURJKSA-N 0 0 396.447 3.429 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccco2)cc1 ZINC000005489191 520879006 /nfs/dbraw/zinc/87/90/06/520879006.db2.gz BTYOYAJXPIMDRT-APWZRJJASA-N 0 0 397.427 3.436 50 30 GGEARN CCOc1ccc(C[C@@H]2S/C(=N\N=C\c3ccccc3OC)NC2=O)cc1 ZINC000005565160 521013968 /nfs/dbraw/zinc/01/39/68/521013968.db2.gz BWSYTJJQFYGTHY-LANLRWRYSA-N 0 0 383.473 3.258 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccccc1 ZINC000014943835 521090010 /nfs/dbraw/zinc/09/00/10/521090010.db2.gz ZRPHZYINOYRYBN-SXGZJXTBSA-N 0 0 379.412 3.073 50 30 GGEARN CCCCc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(OCC)c2)cc1 ZINC000032575729 521286732 /nfs/dbraw/zinc/28/67/32/521286732.db2.gz QSWNCEDJIUZAAF-ZHZULCJRSA-N 0 0 376.478 3.446 50 30 GGEARN CCOc1cccc(/C=N\NS(=O)(=O)c2ccc(CC(C)C)cc2)c1O ZINC000017076997 521316236 /nfs/dbraw/zinc/31/62/36/521316236.db2.gz WFODTTFCFYGPGC-MOSHPQCFSA-N 0 0 376.478 3.302 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)c1 ZINC000006134356 521317495 /nfs/dbraw/zinc/31/74/95/521317495.db2.gz TUUNWTIOMANMRG-LJQANCHMSA-N 0 0 396.443 3.095 50 30 GGEARN CCOC(=O)c1csc(N=NC(CC(=O)c2ccc(OC)cc2)C(F)F)n1 ZINC000033435768 521587309 /nfs/dbraw/zinc/58/73/09/521587309.db2.gz BAYMILRJIISCIN-CIAFOILYSA-N 0 0 397.403 3.056 50 30 GGEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1 ZINC000066091526 521705485 /nfs/dbraw/zinc/70/54/85/521705485.db2.gz RNEOWSBPZOVWEC-QGZVFWFLSA-N 0 0 387.457 3.459 50 30 GGEARN COc1c2c(cc3c1[C@H](n1cc(CC#N)c4ccccc41)N(C)CC3)OCO2 ZINC000020760569 521888814 /nfs/dbraw/zinc/88/88/14/521888814.db2.gz IKJSVENQEYHAKN-QFIPXVFZSA-N 0 0 375.428 3.479 50 30 biogenic GGEARN CNC(=S)N/N=C1\c2ccccc2N(Cc2c(Cl)cccc2Cl)C1=O ZINC000018120231 521930701 /nfs/dbraw/zinc/93/07/01/521930701.db2.gz IZGXBMBWJIJWTR-RCCKNPSSSA-N 0 0 393.299 3.338 50 30 GGEARN COC(=O)c1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2C(C)C)cc1 ZINC000009546936 521937164 /nfs/dbraw/zinc/93/71/64/521937164.db2.gz PQCGFSAGPAJMLW-SFQUDFHCSA-N 0 0 385.441 3.110 50 30 GGEARN CN(C)c1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000032109908 522136525 /nfs/dbraw/zinc/13/65/25/522136525.db2.gz FVLLWXBMJCPFCC-MOSHPQCFSA-N 0 0 398.444 3.126 50 30 GGEARN CN(C)c1nc(N=NCc2cc(Cl)ccc2O)nc(NCc2ccccc2)n1 ZINC000004199594 522330365 /nfs/dbraw/zinc/33/03/65/522330365.db2.gz BFGLCDBDQDOIFF-WSDLNYQXSA-N 0 0 397.870 3.355 50 30 GGEARN COC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002201178 522740608 /nfs/dbraw/zinc/74/06/08/522740608.db2.gz UYUMANREZBZZAZ-OQKWZONESA-N 0 0 397.460 3.181 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000019300858 522878144 /nfs/dbraw/zinc/87/81/44/522878144.db2.gz LEYOUFPUSBETTA-IBGZPJMESA-N 0 0 385.460 3.481 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019855058 522880147 /nfs/dbraw/zinc/88/01/47/522880147.db2.gz AWRDPPOFOQSLSL-INIZCTEOSA-N 0 0 377.824 3.195 50 30 biogenic,in-vitro GGEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCC#N ZINC000019804641 522885618 /nfs/dbraw/zinc/88/56/18/522885618.db2.gz QGLRDOVLWJZBGL-LJQANCHMSA-N 0 0 386.407 3.330 50 30 GGEARN COc1cc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)ccc1O ZINC000009225540 522957736 /nfs/dbraw/zinc/95/77/36/522957736.db2.gz OPTNWEHEYMZDKQ-BLVKFPJESA-N 0 0 378.388 3.001 50 30 GGEARN COCCC[NH+]=Cc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000100375347 522997187 /nfs/dbraw/zinc/99/71/87/522997187.db2.gz GKLZVLBPDAWKHD-KGENOOAVSA-N 0 0 380.404 3.196 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)cc1 ZINC000102486071 523271714 /nfs/dbraw/zinc/27/17/14/523271714.db2.gz ZCVHBJUONOCZKH-LFVOPCPISA-N 0 0 381.428 3.159 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1OC ZINC000102802493 523272720 /nfs/dbraw/zinc/27/27/20/523272720.db2.gz NQJGQJJARUKARA-NHFXJNLRSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000102859972 523274143 /nfs/dbraw/zinc/27/41/43/523274143.db2.gz WVGRORMZPRSHOQ-WOOAAIBNSA-N 0 0 381.428 3.153 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Cl)c1 ZINC000102800214 523274592 /nfs/dbraw/zinc/27/45/92/523274592.db2.gz IEQCXHKUWBBPEP-UYTDBDHRSA-N 0 0 375.808 3.391 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102928118 523274655 /nfs/dbraw/zinc/27/46/55/523274655.db2.gz YQGKIBYTSKARIW-SELCWUDQSA-N 0 0 396.399 3.053 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102881388 523274689 /nfs/dbraw/zinc/27/46/89/523274689.db2.gz WAYHKHITUJVNGF-NHFXJNLRSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 ZINC000102801181 523274949 /nfs/dbraw/zinc/27/49/49/523274949.db2.gz JGHLXJFMQGLOEF-LFVOPCPISA-N 0 0 399.418 3.293 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)cc1 ZINC000102800044 523275193 /nfs/dbraw/zinc/27/51/93/523275193.db2.gz CHRDUJLYXGOOHU-HVESIFNPSA-N 0 0 387.457 3.215 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccncc1 ZINC000017180687 523278909 /nfs/dbraw/zinc/27/89/09/523278909.db2.gz BQKSNZUQXMJNKX-IBGZPJMESA-N 0 0 396.443 3.013 50 30 biogenic GGEARN COc1ccc(-n2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1 ZINC000025183587 523340364 /nfs/dbraw/zinc/34/03/64/523340364.db2.gz MZUOSTUYWCYCIL-UHFFFAOYSA-N 0 0 394.866 3.128 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1 ZINC000102533809 523376685 /nfs/dbraw/zinc/37/66/85/523376685.db2.gz LWOVYPCMYOWSJI-WOOAAIBNSA-N 0 0 390.395 3.305 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2)cc1 ZINC000102932724 523376760 /nfs/dbraw/zinc/37/67/60/523376760.db2.gz RAJJDHWBWNZERW-CEKHLOFYSA-N 0 0 393.439 3.296 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccs2)cc1 ZINC000102878656 523377548 /nfs/dbraw/zinc/37/75/48/523377548.db2.gz AUMSWUMVHQBOFD-QVRGASTFSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(C)c3)S2)cc1OC ZINC000012843741 523441530 /nfs/dbraw/zinc/44/15/30/523441530.db2.gz VOLHGSNUIJVMMA-IUOVYFEOSA-N 0 0 383.473 3.176 50 30 GGEARN CCn1cc([C@@H]2C(C(=O)c3ccco3)C(C(F)(F)F)=Nc3ncnn32)c(C)n1 ZINC000020607166 523464515 /nfs/dbraw/zinc/46/45/15/523464515.db2.gz YAOAKOHQYJHKOD-CYBMUJFWSA-N 0 0 392.341 3.110 50 30 GGEARN COc1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2CCCc2ccccc2)cc1 ZINC000000872371 523472534 /nfs/dbraw/zinc/47/25/34/523472534.db2.gz UNRSXNSAPNUJLZ-NKWDDMGQSA-N 0 0 397.500 3.135 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(Br)cc2)cc1 ZINC000017138573 523572777 /nfs/dbraw/zinc/57/27/77/523572777.db2.gz MVIKQGOVRUSCMS-HNNXBMFYSA-N 0 0 388.217 3.324 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc(Cl)cc1Cl ZINC000102562987 523664756 /nfs/dbraw/zinc/66/47/56/523664756.db2.gz AQLYYMLYSRJENN-SXKNGAHQSA-N 0 0 382.243 3.249 50 30 GGEARN CN=C(Nc1ccc(F)cc1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000017970273 523672065 /nfs/dbraw/zinc/67/20/65/523672065.db2.gz JJLJGQZRNRLTCN-INIZCTEOSA-N 0 0 387.436 3.107 50 30 GGEARN CN(/N=C/c1ccc(O)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000015012165 523769981 /nfs/dbraw/zinc/76/99/81/523769981.db2.gz MIVCXBHWTXIXSI-CJLVFECKSA-N 0 0 395.511 3.028 50 30 GGEARN COCCN1C(=O)C(=O)C(=C(C)Nc2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000100218744 523787900 /nfs/dbraw/zinc/78/79/00/523787900.db2.gz NONZTONJRKWFIN-YKRMCXMESA-N 0 0 380.444 3.180 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1 ZINC000102926565 523789406 /nfs/dbraw/zinc/78/94/06/523789406.db2.gz HLDNCBLIFUTFNT-HVESIFNPSA-N 0 0 387.457 3.133 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccs1 ZINC000102541177 523790806 /nfs/dbraw/zinc/79/08/06/523790806.db2.gz WNXHBFRTZJHSJV-GROYHEBESA-N 0 0 387.457 3.133 50 30 GGEARN COc1ccc(CN=C(Nc2ccccc2)S[C@H]2CC(=O)N(C)C2=O)cc1 ZINC000013143849 523865730 /nfs/dbraw/zinc/86/57/30/523865730.db2.gz CLBLLAARXLHBNN-KRWDZBQOSA-N 0 0 383.473 3.154 50 30 GGEARN COC(=O)[C@H]1C(=O)C(=CNc2ccc(Br)cc2)C(=O)CC1(C)C ZINC000100678024 523941938 /nfs/dbraw/zinc/94/19/38/523941938.db2.gz KJMQQTCILHADTG-FWLQQBITSA-N 0 0 380.238 3.102 50 30 GGEARN COc1ccc(CN2C(=O)CS/C2=N\N=C\c2cccc(OC)c2OC)cc1 ZINC000013786221 524019386 /nfs/dbraw/zinc/01/93/86/524019386.db2.gz UNZWXBYGPSZAHE-GRWXYWTESA-N 0 0 399.472 3.178 50 30 GGEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000102929377 524109967 /nfs/dbraw/zinc/10/99/67/524109967.db2.gz LRWPZPGNBUMHFS-SASZOBLLSA-N 0 0 399.468 3.357 50 30 GGEARN Cc1cccc(C(=N)NOC(=O)c2cccc(I)c2)c1 ZINC000004616762 524150230 /nfs/dbraw/zinc/15/02/30/524150230.db2.gz NDEMSLMIHSHYRD-UHFFFAOYSA-N 0 0 380.185 3.077 50 30 GGEARN Cc1ccc(C)c(OCC(=O)ONC(=N)c2cccc(Br)c2)c1 ZINC000004810771 524168880 /nfs/dbraw/zinc/16/88/80/524168880.db2.gz AAFCZTDBRJWJBN-UHFFFAOYSA-N 0 0 377.238 3.308 50 30 GGEARN COc1ccccc1/C=C/C(=O)c1c2c(c(OC)c3c1CCN(C)C3)OCO2 ZINC000020112557 524314078 /nfs/dbraw/zinc/31/40/78/524314078.db2.gz MYPYEIOGLXPRQA-CMDGGOBGSA-N 0 0 381.428 3.317 50 30 biogenic GGEARN COc1ccccc1C(=O)ON1C(=O)c2cccc3c([N+](=O)[O-])ccc(c32)C1=O ZINC000059596496 524362468 /nfs/dbraw/zinc/36/24/68/524362468.db2.gz AHVRMFQPEDDFDF-UHFFFAOYSA-N 0 0 392.323 3.125 50 30 GGEARN COc1ccc(N/N=C(\Sc2nnnn2-c2ccc(C)cc2)C(C)=O)cc1 ZINC000100797858 524380533 /nfs/dbraw/zinc/38/05/33/524380533.db2.gz MRRMQNQIXOKKEK-JZJYNLBNSA-N 0 0 382.449 3.086 50 30 GGEARN Cc1cc(C)cc(OCC(=O)ONC(=N)c2cccc(Br)c2)c1 ZINC000004832168 524440508 /nfs/dbraw/zinc/44/05/08/524440508.db2.gz AMFUHRMEQKPWEV-UHFFFAOYSA-N 0 0 377.238 3.308 50 30 GGEARN C[C@@H]1CN(S(=O)(=O)c2ccc(/C=C/C(=O)c3ccccc3)s2)C[C@@H](C)O1 ZINC000068677160 525046849 /nfs/dbraw/zinc/04/68/49/525046849.db2.gz AFRGOOVDPLUBJM-QSTFCLMHSA-N 0 0 391.514 3.442 50 30 GGEARN C[C@@H]1CN(c2ccccc2)C(=O)CN1C(=O)CC1=C(c2ccccc2)CCC1=O ZINC000082136889 525068605 /nfs/dbraw/zinc/06/86/05/525068605.db2.gz RBYMPXWSODUTRF-QGZVFWFLSA-N 0 0 388.467 3.457 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000020028851 525215901 /nfs/dbraw/zinc/21/59/01/525215901.db2.gz KUMMPOVORRSXON-OAQYLSRUSA-N 0 0 396.487 3.381 50 30 GGEARN COc1ccc([C@H](C#N)N2CCN([C@H](C#N)c3ccc(OC)cc3)CC2)cc1 ZINC000022864143 525285052 /nfs/dbraw/zinc/28/50/52/525285052.db2.gz LAWXUGNCFXSFTO-SZPZYZBQSA-N 0 0 376.460 3.151 50 30 GGEARN Cc1cc([O-])c(CN2CC[NH2+]CC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000094993335 525314323 /nfs/dbraw/zinc/31/43/23/525314323.db2.gz KOWBGGWNZDPJMM-NDENLUEZSA-N 0 0 390.439 3.468 50 30 GGEARN Cc1cc(OCC(=O)ONC(=N)Cc2cccs2)ccc1Br ZINC000005092645 525368051 /nfs/dbraw/zinc/36/80/51/525368051.db2.gz CRDCQRNNFPGFBB-UHFFFAOYSA-N 0 0 383.267 3.256 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102799267 525382253 /nfs/dbraw/zinc/38/22/53/525382253.db2.gz GASNEIZRCURDTR-CEKHLOFYSA-N 0 0 393.439 3.296 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccccc2)cc1 ZINC000009375037 525395905 /nfs/dbraw/zinc/39/59/05/525395905.db2.gz PTOZSOMXBLKLOY-QAPCUYQASA-N 0 0 390.439 3.171 50 30 GGEARN Cc1ccc(OCC(=O)ONC(=N)c2ccc(Br)cc2)cc1C ZINC000004682074 525397557 /nfs/dbraw/zinc/39/75/57/525397557.db2.gz YAEUHNBMSQVXAL-UHFFFAOYSA-N 0 0 377.238 3.308 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(O)cc3)C2)cc1 ZINC000009330690 525399361 /nfs/dbraw/zinc/39/93/61/525399361.db2.gz JPJCHPZHTNZQGJ-VFNWGFHPSA-N 0 0 388.427 3.408 50 30 GGEARN COc1ccc2[nH]c3c([nH]c(=O)n(N=C[C@@H]4CC(C)=C(C)C[C@@H]4C)c3=O)c2c1 ZINC000009166251 525481552 /nfs/dbraw/zinc/48/15/52/525481552.db2.gz ZPDWUVYSLUJLPN-YHHINRMSSA-N 0 0 380.448 3.396 50 30 biogenic GGEARN Cc1c(NC=C2C(=O)N(c3ccccc3)N=C2C)c(=O)n(-c2ccccc2)n1C ZINC000101331032 525521898 /nfs/dbraw/zinc/52/18/98/525521898.db2.gz BIVZCZGVKQQSKT-IXOWOOARSA-N 0 0 387.443 3.226 50 30 GGEARN Cc1c(NC=C2C(=O)N(c3ccccc3)N=C2C)c(=O)n(-c2ccccc2)n1C ZINC000101331033 525522226 /nfs/dbraw/zinc/52/22/26/525522226.db2.gz BIVZCZGVKQQSKT-WQZUMXOESA-N 0 0 387.443 3.226 50 30 GGEARN COc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)N3CCOCC3)c1)C2=O ZINC000004478785 525553865 /nfs/dbraw/zinc/55/38/65/525553865.db2.gz UPVVUPXNRBDTME-UNOMPAQXSA-N 0 0 381.384 3.142 50 30 GGEARN Cc1c(C)c(=O)oc2cc(OCC(=O)Nc3n[nH]c([C@@H]4CCCO4)n3)ccc12 ZINC000095473061 525672405 /nfs/dbraw/zinc/67/24/05/525672405.db2.gz JTUXFSKJSNLEHB-AWEZNQCLSA-N 0 0 384.392 3.046 50 30 GGEARN COc1cccc(C2N=NC(=S)N2N=C[C@@H]2c3ccccc3CC[C@H]2O)c1 ZINC000025781559 525730632 /nfs/dbraw/zinc/73/06/32/525730632.db2.gz MAZBWPJOOWNMFS-YMLLVQOGSA-N 0 0 380.473 3.167 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)o1 ZINC000000799023 526025099 /nfs/dbraw/zinc/02/50/99/526025099.db2.gz UOTAPTONPIFLNR-FZKQIMNGSA-N 0 0 385.391 3.484 50 30 GGEARN Cc1cc(-n2ccnc2-c2ccc(C#CCO)s2)ccc1N1CCCC1=O ZINC000077504041 526076370 /nfs/dbraw/zinc/07/63/70/526076370.db2.gz RLGQTELEPVTIPH-UHFFFAOYSA-N 0 0 377.469 3.380 50 30 GGEARN CCCN1CCCc2cc(CCNC(=O)C(=O)Nc3ccccc3C#N)ccc21 ZINC000011612998 534913855 /nfs/dbraw/zinc/91/38/55/534913855.db2.gz XXOPRXGMURQFPM-UHFFFAOYSA-N 0 0 390.487 3.018 50 30 GGEARN Cc1nn(CSc2nnc(C)n2/N=C/c2ccccc2C)c(C)c1[N+](=O)[O-] ZINC000002733189 526284168 /nfs/dbraw/zinc/28/41/68/526284168.db2.gz UMEOMAFMDOFQER-GIJQJNRQSA-N 0 0 385.453 3.248 50 30 GGEARN Oc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004199408 526339745 /nfs/dbraw/zinc/33/97/45/526339745.db2.gz JMDBLVJDBRHCBR-RCCKNPSSSA-N 0 0 381.484 3.004 50 30 GGEARN Oc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000004199555 526356449 /nfs/dbraw/zinc/35/64/49/526356449.db2.gz PULQMUPKGJAOAJ-RCCKNPSSSA-N 0 0 381.484 3.004 50 30 GGEARN O=C(CC1CCCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000103730948 526358285 /nfs/dbraw/zinc/35/82/85/526358285.db2.gz KWZWRKYEOGAXSW-ZNWLFMFGSA-N 0 0 392.546 3.258 50 30 GGEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000138244909 526501165 /nfs/dbraw/zinc/50/11/65/526501165.db2.gz LXEWNQWGJYWELY-FCGDIQPGSA-N 0 0 375.815 3.379 50 30 GGEARN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(C)[nH]c2=O)cc1OC ZINC000072402810 526663338 /nfs/dbraw/zinc/66/33/38/526663338.db2.gz SAXGFEREXYOOPD-OAHLLOKOSA-N 0 0 387.432 3.047 50 30 GGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)s1 ZINC000102740956 526687665 /nfs/dbraw/zinc/68/76/65/526687665.db2.gz SFVKMJYGPDPGSD-UYTDBDHRSA-N 0 0 395.440 3.370 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000001100499 526823992 /nfs/dbraw/zinc/82/39/92/526823992.db2.gz VHLHBDABYCOESW-SFHVURJKSA-N 0 0 377.400 3.145 50 30 GGEARN C=CCOc1ccc(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004183469 526836052 /nfs/dbraw/zinc/83/60/52/526836052.db2.gz YJCMAVAYDZUHAO-MRXNPFEDSA-N 0 0 391.514 3.142 50 30 GGEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N=C(N)N1C[C@H](C)O[C@@H](C)C1 ZINC000033381563 526841763 /nfs/dbraw/zinc/84/17/63/526841763.db2.gz PTJVYXIBOHPIRR-UWVGGRQHSA-N 0 0 394.834 3.007 50 30 GGEARN C=CCOc1cccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)c1 ZINC000016735828 526896129 /nfs/dbraw/zinc/89/61/29/526896129.db2.gz LXROZJNKUIDMAZ-NMYIEGGISA-N 0 0 387.464 3.434 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(O)cc1 ZINC000102859406 526953877 /nfs/dbraw/zinc/95/38/77/526953877.db2.gz DAKZQLQYRWRESW-ILCKISKLSA-N 0 0 385.441 3.054 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(O)cc1 ZINC000102859414 526953936 /nfs/dbraw/zinc/95/39/36/526953936.db2.gz DAKZQLQYRWRESW-DLBSFMOSSA-N 0 0 385.441 3.054 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(F)c1 ZINC000102932991 526953951 /nfs/dbraw/zinc/95/39/51/526953951.db2.gz XUCOPGFHAVUPCG-NLWPQFNZSA-N 0 0 387.432 3.488 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1F ZINC000102926158 526953990 /nfs/dbraw/zinc/95/39/90/526953990.db2.gz RPCSRLWMDPZYSS-GFNKQVDRSA-N 0 0 387.432 3.488 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 ZINC000102873219 526955058 /nfs/dbraw/zinc/95/50/58/526955058.db2.gz YZLJMOFIYSSYFK-GROYHEBESA-N 0 0 377.425 3.160 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000102879597 526955151 /nfs/dbraw/zinc/95/51/51/526955151.db2.gz TXXBUOSWWYADDH-GHNGSUTGSA-N 0 0 378.359 3.436 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1 ZINC000102805481 526955284 /nfs/dbraw/zinc/95/52/84/526955284.db2.gz PNYDAZDLUQTMIS-HVESIFNPSA-N 0 0 377.425 3.160 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc(F)cc1 ZINC000102932465 526955913 /nfs/dbraw/zinc/95/59/13/526955913.db2.gz HNJDSWHGSUEGTE-LFVOPCPISA-N 0 0 389.386 3.238 50 30 GGEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000015015942 527041764 /nfs/dbraw/zinc/04/17/64/527041764.db2.gz XILPDJAHGMWMLJ-UUASQNMZSA-N 0 0 387.348 3.354 50 30 GGEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]3CC=C(C(C)=O)[C@]3(C)CC(=O)[C@H]12 ZINC000254590277 527118017 /nfs/dbraw/zinc/11/80/17/527118017.db2.gz XQFUUGSFSPEIRU-QNGLGQANSA-N 0 0 384.472 3.364 50 30 GGEARN Cc1nc2n(n1)C(Nc1ccc(Br)cc1)=NC[C@@H]2Cc1ccncc1 ZINC000066088537 527185945 /nfs/dbraw/zinc/18/59/45/527185945.db2.gz WYDRAMUTMONFHU-AWEZNQCLSA-N 0 0 397.280 3.209 50 30 GGEARN O=S(=O)(OCC(F)(F)C(F)(F)Cl)OCC(F)(F)C(F)(F)Cl ZINC000095708033 527261023 /nfs/dbraw/zinc/26/10/23/527261023.db2.gz XIKSGIRSWALSRN-UHFFFAOYSA-N 0 0 395.051 3.198 50 30 GGEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@@H]3C)nc2c1=O ZINC000072468522 527266218 /nfs/dbraw/zinc/26/62/18/527266218.db2.gz CJKAWHGUSTTYQB-ZDUSSCGKSA-N 0 0 380.448 3.183 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccc(OC)c1 ZINC000004736510 527336871 /nfs/dbraw/zinc/33/68/71/527336871.db2.gz VIGYGMRXVVRFFN-UHFFFAOYSA-N 0 0 387.490 3.327 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccncc1 ZINC000004937592 527337539 /nfs/dbraw/zinc/33/75/39/527337539.db2.gz LKOHTPZZZMAFFB-UHFFFAOYSA-N 0 0 393.472 3.460 50 30 GGEARN Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1ccc(-n2ccnc2)nn1 ZINC000004135526 527547803 /nfs/dbraw/zinc/54/78/03/527547803.db2.gz CCPZJGZOBXUZAH-SRZZPIQSSA-N 0 0 378.827 3.256 50 30 GGEARN O=C(Nc1nc[nH]n1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033355102 527585244 /nfs/dbraw/zinc/58/52/44/527585244.db2.gz OKZOHKDIUPHPRZ-SCSAIBSYSA-N 0 0 396.116 3.428 50 30 GGEARN OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681717 527610531 /nfs/dbraw/zinc/61/05/31/527610531.db2.gz DAHZCNRVTNHGGR-GSVOUGTGSA-N 0 0 394.127 3.469 50 30 GGEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000011907175 527653839 /nfs/dbraw/zinc/65/38/39/527653839.db2.gz NCJMZROTOYPMFB-BPNFLLTHSA-N 0 0 394.562 3.458 50 30 GGEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)C1CCCCC1 ZINC000102698894 527661050 /nfs/dbraw/zinc/66/10/50/527661050.db2.gz QIWYPYBVRVDVPS-XSAFGROZSA-N 0 0 396.509 3.007 50 30 GGEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@@H]2C(=O)NCCc2ccccc2)CC1 ZINC000014999977 527663681 /nfs/dbraw/zinc/66/36/81/527663681.db2.gz NODFMBDEJRISIL-JOCHJYFZSA-N 0 0 386.495 3.026 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc(F)cc1 ZINC000095395310 527672626 /nfs/dbraw/zinc/67/26/26/527672626.db2.gz NVTUOFNBUKNDSK-GOSISDBHSA-N 0 0 395.390 3.284 50 30 GGEARN CC(C)c1ccc(OCC(=O)ONC(=N)c2ccccn2)c(Br)c1 ZINC000004178339 528118559 /nfs/dbraw/zinc/11/85/59/528118559.db2.gz UBMZJGCPMCDNIA-UHFFFAOYSA-N 0 0 392.253 3.210 50 30 GGEARN CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1 ZINC000002252153 535066422 /nfs/dbraw/zinc/06/64/22/535066422.db2.gz JKVXZISQSJLZAM-YESZJQIVSA-N 0 0 395.507 3.157 50 30 GGEARN COc1cccc(-c2ccc(C(=O)N3CCN(c4ncccc4C#N)CC3)o2)c1 ZINC000097088231 537064130 /nfs/dbraw/zinc/06/41/30/537064130.db2.gz QJXFCBXVXNGOQX-UHFFFAOYSA-N 0 0 388.427 3.184 50 30 GGEARN COc1nccc(N2CCC[C@@H](c3nccn3Cc3cscn3)C2)c1C#N ZINC000095523151 537145320 /nfs/dbraw/zinc/14/53/20/537145320.db2.gz VQKUYOKSLZQVHD-CQSZACIVSA-N 0 0 380.477 3.047 50 30 GGEARN COC(=O)c1ccc(/C=N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1 ZINC000001183171 564184148 /nfs/dbraw/zinc/18/41/48/564184148.db2.gz XVKHHIPHPLQYSN-DJKKODMXSA-N 0 0 386.205 3.011 50 30 GGEARN CSc1c(Br)csc1/C(=N/OS(C)(=O)=O)C(F)(F)F ZINC000002184155 564186826 /nfs/dbraw/zinc/18/68/26/564186826.db2.gz NIKMFIBRBTZNSR-QPEQYQDCSA-N 0 0 398.247 3.475 50 30 GGEARN Cc1c(C#N)c(NC(=O)COc2ccccc2Cl)sc1C(=O)N(C)C ZINC000002759534 564189455 /nfs/dbraw/zinc/18/94/55/564189455.db2.gz WQKWMJWEBIKAGH-UHFFFAOYSA-N 0 0 377.853 3.301 50 30 GGEARN Brc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2)cc1 ZINC000002962147 564192072 /nfs/dbraw/zinc/19/20/72/564192072.db2.gz NNBDILAXUDTSCA-SRZZPIQSSA-N 0 0 387.237 3.381 50 30 GGEARN C=CCNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 ZINC000002962924 564192707 /nfs/dbraw/zinc/19/27/07/564192707.db2.gz GBJBVAHNXOVDCE-UHFFFAOYSA-N 0 0 399.299 3.491 50 30 GGEARN CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(C)(Cl)Cl)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000004064989 564199825 /nfs/dbraw/zinc/19/98/25/564199825.db2.gz QDLWVCARPPNRNL-RDEFGAFOSA-N 0 0 387.259 3.135 50 30 biogenic GGEARN COc1ccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Br)cc1 ZINC000004342144 564201978 /nfs/dbraw/zinc/20/19/78/564201978.db2.gz DKGILHXYSNIDHB-RGVLZGJSSA-N 0 0 399.248 3.450 50 30 GGEARN O=C1Nc2c(cc(Br)cc2Br)C1=NNc1ccccn1 ZINC000004409739 564202804 /nfs/dbraw/zinc/20/28/04/564202804.db2.gz MYYLWOCMIUEGCK-UHFFFAOYSA-N 0 0 396.042 3.375 50 30 GGEARN CCOc1cc(Br)c(/C=C2/C(C)=NN(CCC#N)C2=O)cc1OC ZINC000004614444 564205083 /nfs/dbraw/zinc/20/50/83/564205083.db2.gz HSBHRSSXXINLER-JYRVWZFOSA-N 0 0 392.253 3.372 50 30 GGEARN N=C(NOC(=O)COc1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000004685108 564205142 /nfs/dbraw/zinc/20/51/42/564205142.db2.gz FYDIZZVSPHFADT-UHFFFAOYSA-N 0 0 383.629 3.345 50 30 GGEARN CCOc1cc(Br)cc(CN=Nc2ncccc2[N+](=O)[O-])c1O ZINC000004710866 564206037 /nfs/dbraw/zinc/20/60/37/564206037.db2.gz ORJGXCSYZYFNSL-CAOOACKPSA-N 0 0 381.186 3.303 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1F ZINC000004735892 564206627 /nfs/dbraw/zinc/20/66/27/564206627.db2.gz FGQQUPUYLPYFNR-UHFFFAOYSA-N 0 0 375.454 3.458 50 30 GGEARN COc1cc(C#N)cc(Br)c1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004807113 564207213 /nfs/dbraw/zinc/20/72/13/564207213.db2.gz VGJGNBWPHPNOKA-UHFFFAOYSA-N 0 0 377.150 3.457 50 30 GGEARN CNC(=O)N(O)[C@@H]1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C ZINC000004795032 564207568 /nfs/dbraw/zinc/20/75/68/564207568.db2.gz UYDOWVVNHQCTFT-TUVHXFJTSA-N 0 0 390.893 3.282 50 30 GGEARN CC(C)(C)C1=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)CC#N)N1 ZINC000004810717 564207674 /nfs/dbraw/zinc/20/76/74/564207674.db2.gz VYCIHWBVBONCGS-SNVBAGLBSA-N 0 0 377.260 3.056 50 30 GGEARN Cc1cc(Br)cc2c1N(C)C(=O)C2=NNc1ccc([N+](=O)[O-])cc1 ZINC000004963251 564210943 /nfs/dbraw/zinc/21/09/43/564210943.db2.gz UABJXWMITQLHFX-RGEXLXHISA-N 0 0 389.209 3.458 50 30 GGEARN CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC ZINC000005064277 564211332 /nfs/dbraw/zinc/21/13/32/564211332.db2.gz TZTOVJFVPPBGJC-CQSZACIVSA-N 0 0 399.310 3.238 50 30 GGEARN N=C(NOC(=O)c1cc(Br)ccc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000005059828 564211387 /nfs/dbraw/zinc/21/13/87/564211387.db2.gz INFYPAPXZXYELX-UHFFFAOYSA-N 0 0 398.600 3.488 50 30 GGEARN COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(Br)cc2)cc1 ZINC000005282590 564214690 /nfs/dbraw/zinc/21/46/90/564214690.db2.gz FJHHHYPVVNZZBK-GZTJUZNOSA-N 0 0 383.267 3.160 50 30 GGEARN COc1cccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)c1 ZINC000005445782 564216431 /nfs/dbraw/zinc/21/64/31/564216431.db2.gz DJVWGUUTHLXULQ-OAHLLOKOSA-N 0 0 388.217 3.324 50 30 GGEARN CO/N=C(/CS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC)cc1 ZINC000005526817 564217725 /nfs/dbraw/zinc/21/77/25/564217725.db2.gz VUCUPKSHGXTBGP-VLGSPTGOSA-N 0 0 398.278 3.282 50 30 GGEARN CSc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000005919155 564219309 /nfs/dbraw/zinc/21/93/09/564219309.db2.gz ODMDVONARBMSGS-XMHGGMMESA-N 0 0 376.503 3.180 50 30 GGEARN C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(CC)C(=S)N1C ZINC000006438610 564224088 /nfs/dbraw/zinc/22/40/88/564224088.db2.gz YZZLXIGKEMTKHO-RAXLEYEMSA-N 0 0 381.295 3.434 50 30 GGEARN C=CCN1C(=O)/C(=C\c2ccco2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000007159964 564233060 /nfs/dbraw/zinc/23/30/60/564233060.db2.gz RGELXDHTTCFAGB-INAKOEGISA-N 0 0 380.472 3.188 50 30 GGEARN C=CCN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000012343642 564267169 /nfs/dbraw/zinc/26/71/69/564267169.db2.gz CYDJAQILPANZHG-ZHACJKMWSA-N 0 0 381.276 3.159 50 30 GGEARN C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000012438255 564267936 /nfs/dbraw/zinc/26/79/36/564267936.db2.gz RGELXDHTTCFAGB-DDABOFDQSA-N 0 0 380.472 3.188 50 30 GGEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNC1CC1 ZINC000020575918 564306389 /nfs/dbraw/zinc/30/63/89/564306389.db2.gz AOCLAQCRVGSOGD-DHDCSXOGSA-N 0 0 378.450 3.013 50 30 GGEARN CCCc1cc(=O)[nH]c(NN=Cc2cc(Br)c(O)c(OCC)c2)n1 ZINC000031783812 564392336 /nfs/dbraw/zinc/39/23/36/564392336.db2.gz ISORFDLSXLLSIG-NVMNQCDNSA-N 0 0 395.257 3.035 50 30 GGEARN CC(C)c1nnc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)s1 ZINC000031818055 564393315 /nfs/dbraw/zinc/39/33/15/564393315.db2.gz OIIBYZZIYPNZSM-UHFFFAOYSA-N 0 0 379.463 3.063 50 30 GGEARN C=CCNS(=O)(=O)[C@@H](CC=C)c1ccccc1I ZINC000043214726 564455708 /nfs/dbraw/zinc/45/57/08/564455708.db2.gz ODKDTPZSXOOMAM-ZDUSSCGKSA-N 0 0 377.247 3.014 50 30 GGEARN OCCOCCOCCOCCOCCCCCCCCCCCS ZINC000044583812 564470474 /nfs/dbraw/zinc/47/04/74/564470474.db2.gz IOBMVUDHPRVCSO-UHFFFAOYSA-N 0 0 380.591 3.486 50 30 GGEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000101070001 564914737 /nfs/dbraw/zinc/91/47/37/564914737.db2.gz DKGYMVOOGYGOQZ-RBFDBLARSA-N 0 0 387.233 3.329 50 30 GGEARN CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974458 564914806 /nfs/dbraw/zinc/91/48/06/564914806.db2.gz NXYBGHIJYXTCCA-YHQKBTMFSA-N 0 0 378.500 3.429 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000101062559 564914913 /nfs/dbraw/zinc/91/49/13/564914913.db2.gz UYQZXJRUTXAALH-MRPLLJTBSA-N 0 0 376.181 3.298 50 30 GGEARN CCOC(=O)c1c(Br)cc(C#N)cc1I ZINC000263624009 566191517 /nfs/dbraw/zinc/19/15/17/566191517.db2.gz MOGVSYCMDJNNSF-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CCOC(=O)c1cc(Br)c(C#N)cc1I ZINC000263622779 566191907 /nfs/dbraw/zinc/19/19/07/566191907.db2.gz AWKICBCZNGPQKA-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 ZINC000019760731 570216654 /nfs/dbraw/zinc/21/66/54/570216654.db2.gz SVNIIIGSTSAGCX-UZLBHIALSA-N 0 0 383.444 3.082 50 30 GGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 ZINC000019760724 570216700 /nfs/dbraw/zinc/21/67/00/570216700.db2.gz SVNIIIGSTSAGCX-OXQOHEQNSA-N 0 0 383.444 3.082 50 30 GGEARN COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019762564 570216707 /nfs/dbraw/zinc/21/67/07/570216707.db2.gz UTNYSOCKZWJDOU-LAUBAEHRSA-N 0 0 397.471 3.385 50 30 biogenic GGEARN COC(=O)c1ccc(/C=C2\Oc3cc(O[C@H](C)C(=O)OC)ccc3C2=O)cc1 ZINC000006072792 570234431 /nfs/dbraw/zinc/23/44/31/570234431.db2.gz XNIHLSYCGSGGLY-HIPMGEKLSA-N 0 0 382.368 3.030 50 30 biogenic GGEARN C=CCn1c(CNC(=O)c2ccccn2)nnc1SCc1cccc(C)c1 ZINC000012135291 570235879 /nfs/dbraw/zinc/23/58/79/570235879.db2.gz AOPWKIGTMUVAPQ-UHFFFAOYSA-N 0 0 379.489 3.390 50 30 GGEARN CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000012465913 570237572 /nfs/dbraw/zinc/23/75/72/570237572.db2.gz BFLPVOFYZJWNTE-XMMPIXPASA-N 0 0 375.468 3.453 50 30 GGEARN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(C)Cc1ccon1)C2 ZINC000014752893 570245437 /nfs/dbraw/zinc/24/54/37/570245437.db2.gz UCWRTNRQXYWHNW-GOSISDBHSA-N 0 0 397.523 3.063 50 30 GGEARN C=CCOc1ccc(-c2nnn(CC(=O)Nc3ccccc3SC)n2)cc1 ZINC000015081663 570245974 /nfs/dbraw/zinc/24/59/74/570245974.db2.gz KBFHLCLYSYUYGT-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN C=CCOc1ccc([C@H]2NC(=S)N=C(C)C2C(=O)OCC(C)C)cc1OC ZINC000016734320 570249590 /nfs/dbraw/zinc/24/95/90/570249590.db2.gz ZYOPPADEROWLBX-GOSISDBHSA-N 0 0 390.505 3.252 50 30 GGEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(CC)cc4)c(=O)n3n2)cc1 ZINC000016736789 570249835 /nfs/dbraw/zinc/24/98/35/570249835.db2.gz ZEZBOBUWISPJSN-RGEXLXHISA-N 0 0 389.480 3.493 50 30 GGEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC ZINC000001155807 570249872 /nfs/dbraw/zinc/24/98/72/570249872.db2.gz HCZIOEFTKFXEFV-DEDYPNTBSA-N 0 0 376.478 3.314 50 30 GGEARN Cc1ccccc1C(=O)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000001155801 570249911 /nfs/dbraw/zinc/24/99/11/570249911.db2.gz QPUNWXQABDKZMB-UHFFFAOYSA-N 0 0 394.858 3.282 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cnccn1 ZINC000002397653 570253133 /nfs/dbraw/zinc/25/31/33/570253133.db2.gz VQEQSBCULJOTMP-UHFFFAOYSA-N 0 0 380.477 3.269 50 30 GGEARN Cc1ccc2c(ncc(C(=O)N3CCOCC3)c2Nc2ccc(F)c(C#N)c2)n1 ZINC000049004871 570257175 /nfs/dbraw/zinc/25/71/75/570257175.db2.gz ZSINKODYGRSURL-UHFFFAOYSA-N 0 0 391.406 3.165 50 30 GGEARN COc1ccc(C)cc1NC(=O)Cn1c(-c2ccc(C)cc2)ncc(C#N)c1=O ZINC000049006163 570257609 /nfs/dbraw/zinc/25/76/09/570257609.db2.gz PLRPOBUEBDAQLK-UHFFFAOYSA-N 0 0 388.427 3.046 50 30 GGEARN CCOc1ccccc1CN1CCN(CC#Cc2ccccc2)C[C@H]1CCO ZINC000104474446 570259029 /nfs/dbraw/zinc/25/90/29/570259029.db2.gz BYOHMPDSNZOPEC-HSZRJFAPSA-N 0 0 378.516 3.006 50 30 GGEARN Cc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1 ZINC000020566553 570267792 /nfs/dbraw/zinc/26/77/92/570267792.db2.gz YLMKRBUCSUPBFM-LSFURLLWSA-N 0 0 392.488 3.186 50 30 GGEARN CC(=O)c1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1 ZINC000113480893 570268535 /nfs/dbraw/zinc/26/85/35/570268535.db2.gz ULJRRTVDCHNDCM-KRWDZBQOSA-N 0 0 392.440 3.203 50 30 GGEARN CC(N=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1c(O)cc(O)cc1O ZINC000043761309 570271706 /nfs/dbraw/zinc/27/17/06/570271706.db2.gz GUCLMOUXOAYGOB-DJKKODMXSA-N 0 0 386.389 3.093 50 30 GGEARN COc1cc(/C=N/N=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O ZINC000002181560 570277582 /nfs/dbraw/zinc/27/75/82/570277582.db2.gz FACGGJDKFASHOV-XHQRYOPUSA-N 0 0 384.388 3.007 50 30 GGEARN CC[N-]C(=S)[NH+]=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000002223480 570279479 /nfs/dbraw/zinc/27/94/79/570279479.db2.gz HUMSDXFKBZMCSH-UHFFFAOYSA-N 0 0 395.536 3.069 50 30 GGEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc21 ZINC000002246180 570280153 /nfs/dbraw/zinc/28/01/53/570280153.db2.gz OZBMPBOIWAQOPI-FSJBWODESA-N 0 0 376.420 3.172 50 30 GGEARN C#Cc1ccc(CN2CCN(Cc3ccccc3OCC)[C@@H](CCO)C2)cc1 ZINC000020541571 570283727 /nfs/dbraw/zinc/28/37/27/570283727.db2.gz VLXGIYMQARPXEQ-QHCPKHFHSA-N 0 0 378.516 3.135 50 30 GGEARN COC(=O)C=C(Nc1ccc(Cl)cc1/C(=N\O)c1ccccc1)C(=O)OC ZINC000101921759 570286109 /nfs/dbraw/zinc/28/61/09/570286109.db2.gz SVPCLYPKDBDUDG-GYDJVBIGSA-N 0 0 388.807 3.208 50 30 GGEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1F ZINC000002520097 570289590 /nfs/dbraw/zinc/28/95/90/570289590.db2.gz XWSDODKACPWKCK-HYARGMPZSA-N 0 0 398.415 3.357 50 30 GGEARN COc1ccccc1NC(=O)c1nn(C)cc1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000002756980 570298728 /nfs/dbraw/zinc/29/87/28/570298728.db2.gz VUIWOCJEBVGTJS-RGVLZGJSSA-N 0 0 379.376 3.340 50 30 GGEARN CCOc1ccccc1CN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO ZINC000023359792 570299946 /nfs/dbraw/zinc/29/99/46/570299946.db2.gz BYOHMPDSNZOPEC-QHCPKHFHSA-N 0 0 378.516 3.006 50 30 GGEARN C=CCSc1nnc(NC(=O)c2ccc(OCc3nonc3C)cc2)s1 ZINC000027795327 570308888 /nfs/dbraw/zinc/30/88/88/570308888.db2.gz LETOJOADIVEFLW-UHFFFAOYSA-N 0 0 389.462 3.339 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(O)c2)no1 ZINC000006187841 570318936 /nfs/dbraw/zinc/31/89/36/570318936.db2.gz MJDIQLOSKQECPB-SFHVURJKSA-N 0 0 376.368 3.472 50 30 GGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000003094444 570328082 /nfs/dbraw/zinc/32/80/82/570328082.db2.gz PEOAJKCOESRKOU-LJQANCHMSA-N 0 0 383.444 3.394 50 30 GGEARN N#Cc1c2nc3ccccc3n2c(NCCN2CCOCC2)cc1C(F)(F)F ZINC000024081691 570345152 /nfs/dbraw/zinc/34/51/52/570345152.db2.gz OWTWTRSPIYQRIM-UHFFFAOYSA-N 0 0 389.381 3.122 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccs1 ZINC000006238821 570346880 /nfs/dbraw/zinc/34/68/80/570346880.db2.gz BOWKXPDSXMPJSM-QGZVFWFLSA-N 0 0 387.457 3.372 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1 ZINC000006238813 570346922 /nfs/dbraw/zinc/34/69/22/570346922.db2.gz QARRVLVCPJLIIW-LJQANCHMSA-N 0 0 397.427 3.016 50 30 biogenic GGEARN CCCC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319512 570351988 /nfs/dbraw/zinc/35/19/88/570351988.db2.gz FXODHHQBNWSFNZ-KRWDZBQOSA-N 0 0 388.420 3.418 50 30 GGEARN CCCCN1C(=O)[C@@](NC(=O)C2CC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000004019079 570354600 /nfs/dbraw/zinc/35/46/00/570354600.db2.gz QOWNJJYHBGNUOO-GOSISDBHSA-N 0 0 386.414 3.099 50 30 GGEARN COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 ZINC000004889192 570356596 /nfs/dbraw/zinc/35/65/96/570356596.db2.gz DTBUPBBUEMGDBU-HZPDHXFCSA-N 0 0 382.464 3.051 50 30 GGEARN Cc1c(-c2cc(C(F)F)nc(SCC(=O)NCC(C)C)c2C#N)cnn1C ZINC000006275654 570358286 /nfs/dbraw/zinc/35/82/86/570358286.db2.gz IVWIBQQRYOWTOD-UHFFFAOYSA-N 0 0 393.463 3.464 50 30 GGEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000004897907 570359138 /nfs/dbraw/zinc/35/91/38/570359138.db2.gz KUDGLNNBGFRKFY-QBEKEKFNSA-N 0 0 399.472 3.294 50 30 GGEARN CN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O ZINC000004222985 570363447 /nfs/dbraw/zinc/36/34/47/570363447.db2.gz RUTUENQFNPNUFQ-UHFFFAOYSA-N 0 0 399.468 3.462 50 30 GGEARN CC(C)C1=CC(=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O ZINC000004284254 570365701 /nfs/dbraw/zinc/36/57/01/570365701.db2.gz CFVNVHMDRJVWAQ-UHFFFAOYSA-N 0 0 376.434 3.472 50 30 GGEARN N=C(NOC(=O)Nc1cccc(C(F)(F)F)c1)[C@@H]1COc2ccccc2O1 ZINC000004361901 570370664 /nfs/dbraw/zinc/37/06/64/570370664.db2.gz KWNHVMUIIGJQRF-AWEZNQCLSA-N 0 0 381.310 3.366 50 30 GGEARN COc1ccc(OC)c(NC(=NS(=O)(=O)c2ccccc2)C(F)(F)F)c1 ZINC000004371796 570371874 /nfs/dbraw/zinc/37/18/74/570371874.db2.gz MTTSUBMKHXGEQA-UHFFFAOYSA-N 0 0 388.367 3.465 50 30 GGEARN CCSc1nc2n(n1)[C@H](c1cccc(OC)c1OC)C1C(=O)CCCC1=N2 ZINC000004436215 570375319 /nfs/dbraw/zinc/37/53/19/570375319.db2.gz JCRNHEAWOVUCJQ-MRXNPFEDSA-N 0 0 386.477 3.429 50 30 GGEARN CCSc1nc2n(n1)[C@H](c1cc(OC)ccc1OC)C1C(=O)CCCC1=N2 ZINC000004436228 570375350 /nfs/dbraw/zinc/37/53/50/570375350.db2.gz PUNOJWZTIHWKRD-QGZVFWFLSA-N 0 0 386.477 3.429 50 30 GGEARN CCSc1nc2n(n1)[C@@H](c1cc(OC)ccc1OC)C1C(=O)CCCC1=N2 ZINC000004436231 570375363 /nfs/dbraw/zinc/37/53/63/570375363.db2.gz PUNOJWZTIHWKRD-KRWDZBQOSA-N 0 0 386.477 3.429 50 30 GGEARN CCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1)C1C(=O)CCCC1=N2 ZINC000004436206 570375431 /nfs/dbraw/zinc/37/54/31/570375431.db2.gz GHZZCTUFFVDGLD-QGZVFWFLSA-N 0 0 386.477 3.429 50 30 GGEARN CN=C(Nc1ccc(OC)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000004523515 570381826 /nfs/dbraw/zinc/38/18/26/570381826.db2.gz ZOLNFCCSQGKUKD-INIZCTEOSA-N 0 0 387.436 3.297 50 30 GGEARN CC(NCCNc1c(F)c(F)c(CO)c(F)c1F)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000004955756 570381900 /nfs/dbraw/zinc/38/19/00/570381900.db2.gz GRAGAGPVWPFWNF-JEEBAWPVSA-N 0 0 386.389 3.256 50 30 GGEARN CCCCN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000004554903 570384092 /nfs/dbraw/zinc/38/40/92/570384092.db2.gz BLLYBLJKKVYXEA-LBQODKDLSA-N 0 0 393.439 3.422 50 30 GGEARN NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000090610518 570386560 /nfs/dbraw/zinc/38/65/60/570386560.db2.gz PGABUOFEPXMOMI-UHFFFAOYSA-N 0 0 384.435 3.265 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2c(c1)OCO2 ZINC000004624841 570388659 /nfs/dbraw/zinc/38/86/59/570388659.db2.gz XKWZDBJTYATYED-GOSISDBHSA-N 0 0 375.380 3.157 50 30 GGEARN O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1cccc(Cl)c1 ZINC000005006080 570394530 /nfs/dbraw/zinc/39/45/30/570394530.db2.gz YKYTVJZJXKPYGZ-GDXCHIGESA-N 0 0 388.836 3.412 50 30 GGEARN C/C(=N\N=C1\NC(=O)C(Cc2cccc([N+](=O)[O-])c2)S1)c1ccc(F)cc1 ZINC000004738070 570400017 /nfs/dbraw/zinc/40/00/17/570400017.db2.gz HFAACEHXCYBKJO-XYHOIZSOSA-N 0 0 386.408 3.288 50 30 GGEARN Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)S2)cc1 ZINC000004739867 570400611 /nfs/dbraw/zinc/40/06/11/570400611.db2.gz LEDGGJKFFQWRLX-GZTJUZNOSA-N 0 0 378.457 3.077 50 30 GGEARN COc1ccc([N+](=O)[O-])cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O ZINC000004821392 570408838 /nfs/dbraw/zinc/40/88/38/570408838.db2.gz FHIFNEAYNLYVCA-GOSISDBHSA-N 0 0 383.429 3.123 50 30 GGEARN O=C(COc1ccc2ccccc2c1)NCC#CCOc1ccc2c(c1)OCO2 ZINC000090730780 570413462 /nfs/dbraw/zinc/41/34/62/570413462.db2.gz HFUYXHLVTIIOED-UHFFFAOYSA-N 0 0 389.407 3.146 50 30 GGEARN CC(C)(C)c1ccc(NC(=O)NCC#CCOc2ccccc2C(N)=O)cc1 ZINC000090743916 570414632 /nfs/dbraw/zinc/41/46/32/570414632.db2.gz VLEJTWHPCHYSIR-UHFFFAOYSA-N 0 0 379.460 3.287 50 30 GGEARN COc1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000004955162 570419752 /nfs/dbraw/zinc/41/97/52/570419752.db2.gz JBYITAOEQJXMLT-IBGZPJMESA-N 0 0 383.400 3.201 50 30 GGEARN C/C(=N\N=C1\NC(=O)C(Cc2ccccc2[N+](=O)[O-])S1)c1ccc(F)cc1 ZINC000005009897 570423908 /nfs/dbraw/zinc/42/39/08/570423908.db2.gz LNKAFQIZKGNOJN-BTZNOAQDSA-N 0 0 386.408 3.288 50 30 GGEARN N#Cc1c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)sc2c1CCCC2 ZINC000035713575 570424529 /nfs/dbraw/zinc/42/45/29/570424529.db2.gz WANAGRQJUXKUAC-UHFFFAOYSA-N 0 0 398.507 3.398 50 30 GGEARN COc1ccc2c(c1)/C(=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCC2 ZINC000005060634 570427293 /nfs/dbraw/zinc/42/72/93/570427293.db2.gz SJUOWSHKCHYNSE-HTXNQAPBSA-N 0 0 385.332 3.409 50 30 GGEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccc(C)cc1 ZINC000244817182 570433907 /nfs/dbraw/zinc/43/39/07/570433907.db2.gz SVPKELHGQCRBBX-UHFFFAOYSA-N 0 0 384.461 3.450 50 30 GGEARN CN(C)/C=C(\C(=O)c1cc(F)cc(F)c1)c1nnnn1-c1ccc(Cl)cc1 ZINC000005341969 570434587 /nfs/dbraw/zinc/43/45/87/570434587.db2.gz ADMPNYWYJQDPSS-MHWRWJLKSA-N 0 0 389.793 3.379 50 30 GGEARN C=CCN(CC=C)C(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000245257227 570435108 /nfs/dbraw/zinc/43/51/08/570435108.db2.gz XHNAYLIARFFABX-QAQDUYKDSA-N 0 0 394.512 3.111 50 30 GGEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(F)cc2)ccc1OC(C)=O ZINC000005668874 570450709 /nfs/dbraw/zinc/45/07/09/570450709.db2.gz LWMRCUPIORNNGU-KEBDBYFISA-N 0 0 386.408 3.189 50 30 GGEARN C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@]2(O)CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O ZINC000140945386 570451074 /nfs/dbraw/zinc/45/10/74/570451074.db2.gz YSHITMOTGBUVPS-CCWJTCTHSA-N 0 0 392.492 3.273 50 30 biogenic GGEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(F)cc2)cc(OC)c1OC ZINC000005795077 570456971 /nfs/dbraw/zinc/45/69/71/570456971.db2.gz MGQZHWWPKJJFBJ-KEBDBYFISA-N 0 0 388.424 3.281 50 30 GGEARN Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000006252227 570474425 /nfs/dbraw/zinc/47/44/25/570474425.db2.gz RBBRAKZANOXLEV-BHGWPJFGSA-N 0 0 388.349 3.306 50 30 GGEARN C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C ZINC000253485417 570492229 /nfs/dbraw/zinc/49/22/29/570492229.db2.gz OKURGHZJDGLSIP-QQZVNYBESA-N 0 0 386.444 3.307 50 30 biogenic GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000006786084 570493349 /nfs/dbraw/zinc/49/33/49/570493349.db2.gz BXNCUINUNKITPE-IBGZPJMESA-N 0 0 399.418 3.449 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F ZINC000006786202 570493432 /nfs/dbraw/zinc/49/34/32/570493432.db2.gz OTLJHKAPSGCDEU-GOSISDBHSA-N 0 0 385.391 3.059 50 30 GGEARN CCOC(=O)c1c(NC(=O)[C@@](F)(OC)C(F)(F)F)sc2c1CCN(C)C2 ZINC000036013441 570510685 /nfs/dbraw/zinc/51/06/85/570510685.db2.gz HXWGXXGLHJADCQ-CQSZACIVSA-N 0 0 398.378 3.375 50 30 GGEARN COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000000902840 570514706 /nfs/dbraw/zinc/51/47/06/570514706.db2.gz WZBNOOUMTRROPN-FQEVSTJZSA-N 0 0 399.418 3.370 50 30 GGEARN CCCCc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005246398 570526907 /nfs/dbraw/zinc/52/69/07/570526907.db2.gz AEAODYJICOXTLQ-GPASRXLFSA-N 0 0 394.562 3.287 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1 ZINC000008738632 570538468 /nfs/dbraw/zinc/53/84/68/570538468.db2.gz TZGCTPIOZIUHKB-QGZVFWFLSA-N 0 0 387.457 3.372 50 30 GGEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(NC(C)=O)c1)=C2 ZINC000062001376 570555324 /nfs/dbraw/zinc/55/53/24/570555324.db2.gz KRWYCDGXEORDMQ-UHFFFAOYSA-N 0 0 380.444 3.374 50 30 biogenic GGEARN CC1(C)Cc2c(C#N)c(NCCN3CCOCC3)nc(-c3ccccc3)c2CO1 ZINC000022861907 570558044 /nfs/dbraw/zinc/55/80/44/570558044.db2.gz AIWQLOBEPSVZLX-UHFFFAOYSA-N 0 0 392.503 3.216 50 30 GGEARN CC(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005321875 570558589 /nfs/dbraw/zinc/55/85/89/570558589.db2.gz VVZYWGFNBGZDDS-HYLQGWQCSA-N 0 0 394.562 3.458 50 30 GGEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2[C@@H]1c1ccco1 ZINC000005347939 570562384 /nfs/dbraw/zinc/56/23/84/570562384.db2.gz APEFJNLSJKAZDH-QGZVFWFLSA-N 0 0 388.383 3.477 50 30 GGEARN CCCN1C(C(=O)c2ccccc2)=C(OC(C)=O)c2ccccc2S1(=O)=O ZINC000006764460 570575909 /nfs/dbraw/zinc/57/59/09/570575909.db2.gz ACZLWUAERHELQF-UHFFFAOYSA-N 0 0 385.441 3.216 50 30 GGEARN C[S+](C)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000038528864 570580377 /nfs/dbraw/zinc/58/03/77/570580377.db2.gz GISJUEDVTKUNEK-LJQANCHMSA-O 0 0 386.493 3.246 50 30 GGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000005445188 570595326 /nfs/dbraw/zinc/59/53/26/570595326.db2.gz SIXQPXICPAANHW-SELCWUDQSA-N 0 0 384.863 3.323 50 30 GGEARN N#Cc1cnc2ccc(Cl)cc2c1NC[C@@]1(N2CCOCC2)CCSC1 ZINC000301384421 570602673 /nfs/dbraw/zinc/60/26/73/570602673.db2.gz WHXXITHKJMMNRK-IBGZPJMESA-N 0 0 388.924 3.380 50 30 GGEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)C1CC1 ZINC000012390536 570643018 /nfs/dbraw/zinc/64/30/18/570643018.db2.gz VNPWTBYNSUZIDW-UHFFFAOYSA-N 0 0 388.489 3.481 50 30 GGEARN C=CCNc1ncnc2sc(C(=O)N(C)C[C@H](O)c3ccccc3)c(C)c21 ZINC000299760697 570648180 /nfs/dbraw/zinc/64/81/80/570648180.db2.gz WTKUSARKGOWFKM-HNNXBMFYSA-N 0 0 382.489 3.403 50 30 GGEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000012417102 570657122 /nfs/dbraw/zinc/65/71/22/570657122.db2.gz PSJKNWPBTNWWON-BWORXHKJSA-N 0 0 387.436 3.424 50 30 GGEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1ccco1 ZINC000012421174 570672119 /nfs/dbraw/zinc/67/21/19/570672119.db2.gz ZYSKGKUDDXRPSD-UHFFFAOYSA-N 0 0 398.444 3.203 50 30 GGEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NC1CC1 ZINC000012421203 570672256 /nfs/dbraw/zinc/67/22/56/570672256.db2.gz ZJJUZGQIJYMWKX-UHFFFAOYSA-N 0 0 386.477 3.352 50 30 GGEARN CNc1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N ZINC000012421307 570672571 /nfs/dbraw/zinc/67/25/71/570672571.db2.gz ANGNFDJYBFHBCS-UHFFFAOYSA-N 0 0 382.445 3.076 50 30 GGEARN C=CCNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N ZINC000012421254 570672820 /nfs/dbraw/zinc/67/28/20/570672820.db2.gz FTQZDOGXAVREAI-UHFFFAOYSA-N 0 0 386.477 3.232 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000005799853 570692826 /nfs/dbraw/zinc/69/28/26/570692826.db2.gz GTEYUONHSKHAGN-NHFXJNLRSA-N 0 0 394.471 3.069 50 30 GGEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000005799849 570692962 /nfs/dbraw/zinc/69/29/62/570692962.db2.gz ANFMLFUCDSSCJU-WOOAAIBNSA-N 0 0 382.435 3.199 50 30 GGEARN COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccccc2OC)CC(=O)N1C ZINC000012631559 570693282 /nfs/dbraw/zinc/69/32/82/570693282.db2.gz YPDVQKMOQZIJMI-SLNYWTKHSA-N 0 0 399.472 3.294 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccncc1 ZINC000006905085 570697468 /nfs/dbraw/zinc/69/74/68/570697468.db2.gz LYZCFXFWNNLFFJ-UHFFFAOYSA-N 0 0 386.868 3.305 50 30 GGEARN CCN(c1ccccc1)c1nc(/C(N)=N\O)nc(N(CC)c2ccccc2)n1 ZINC000004623367 570699676 /nfs/dbraw/zinc/69/96/76/570699676.db2.gz QLPRUZBPJYZBRA-UHFFFAOYSA-N 0 0 377.452 3.282 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)Cc3ccc(Cl)cc3)C(C)=Nc3nnnn32)cc1 ZINC000072332439 570705507 /nfs/dbraw/zinc/70/55/07/570705507.db2.gz VRYHXNDPJGOCRW-LJQANCHMSA-N 0 0 395.850 3.436 50 30 GGEARN CSc1ccc([C@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000004385916 570726141 /nfs/dbraw/zinc/72/61/41/570726141.db2.gz WFNQSOPQLQBGGY-AWEZNQCLSA-N 0 0 388.452 3.239 50 30 GGEARN C=CCOc1ccccc1[C@@H]1C2=C(Nc3nc(N)[nH]c(=O)c31)c1ccccc1C2=O ZINC000004387150 570731730 /nfs/dbraw/zinc/73/17/30/570731730.db2.gz BWVUZAXEULFEBT-MRXNPFEDSA-N 0 0 398.422 3.082 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccncc1 ZINC000012970157 570732472 /nfs/dbraw/zinc/73/24/72/570732472.db2.gz RXDGUPBFKSDJPP-LJQANCHMSA-N 0 0 396.443 3.013 50 30 GGEARN N#Cc1nc(=O)n(-c2ccc(Cl)cc2)c(N)c1N=Cc1ccc2c(c1)OCO2 ZINC000253534431 570733048 /nfs/dbraw/zinc/73/30/48/570733048.db2.gz JACTWSWYNMCTEV-UHFFFAOYSA-N 0 0 393.790 3.062 50 30 GGEARN CC(=O)O[C@@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C ZINC000254499033 570736496 /nfs/dbraw/zinc/73/64/96/570736496.db2.gz JPBGWEMFLWGZNK-WSWZUSLFSA-N 0 0 390.520 3.029 50 30 GGEARN CC(=O)O[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C ZINC000254499036 570736545 /nfs/dbraw/zinc/73/65/45/570736545.db2.gz JPBGWEMFLWGZNK-XMVYKLQCSA-N 0 0 390.520 3.029 50 30 GGEARN CC(=O)O[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000254499034 570736598 /nfs/dbraw/zinc/73/65/98/570736598.db2.gz JPBGWEMFLWGZNK-XKMUXQCMSA-N 0 0 390.520 3.029 50 30 GGEARN NC(=O)COc1cccc(C=C2SC(=O)N=C2Nc2ccc3c(c2)OCO3)c1 ZINC000072403115 570750336 /nfs/dbraw/zinc/75/03/36/570750336.db2.gz ACBYACHLVMEISY-APSNUPSMSA-N 0 0 397.412 3.011 50 30 GGEARN Oc1cccc2c1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCc3ccco3)n2)C1 ZINC000004127037 570755752 /nfs/dbraw/zinc/75/57/52/570755752.db2.gz NBQZZMQMYBVCCQ-HEHGZKQESA-N 0 0 397.866 3.258 50 30 GGEARN COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)C1C(=O)CC(C)(C)CC1=O ZINC000524730257 570764802 /nfs/dbraw/zinc/76/48/02/570764802.db2.gz BJFMFSAGIRETLR-AWEZNQCLSA-N 0 0 399.443 3.385 50 30 biogenic GGEARN COC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnnn1-c1ccccc1 ZINC000013647961 570766345 /nfs/dbraw/zinc/76/63/45/570766345.db2.gz HPCNLPXOYNDRID-XMHGGMMESA-N 0 0 388.840 3.006 50 30 GGEARN CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(C#N)cc1)n2CCOC ZINC000100873211 570778293 /nfs/dbraw/zinc/77/82/93/570778293.db2.gz CJKPVXDYNGENKK-XDOYNYLZSA-N 0 0 381.457 3.361 50 30 GGEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3ccc(Cl)cc3)nc2c1 ZINC000100873607 570778936 /nfs/dbraw/zinc/77/89/36/570778936.db2.gz YGWYBAFCNPHOTH-XNTDXEJSSA-N 0 0 391.832 3.231 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C ZINC000257348686 570785016 /nfs/dbraw/zinc/78/50/16/570785016.db2.gz HYPKNITXJMDRAR-STFVCFROSA-N 0 0 390.520 3.270 50 30 GGEARN COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C ZINC000257357231 570785900 /nfs/dbraw/zinc/78/59/00/570785900.db2.gz MUEWDRZQJYONPW-VHUAPZJDSA-N 0 0 390.520 3.293 50 30 GGEARN O=C(CSc1nnc(-c2c[nH]c3ccccc32)n1-c1ccc(F)cc1)NO ZINC000004270229 570793480 /nfs/dbraw/zinc/79/34/80/570793480.db2.gz MERURASHTKLQBC-UHFFFAOYSA-N 0 0 383.408 3.152 50 30 GGEARN CCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)NC1=S ZINC000005867567 570798938 /nfs/dbraw/zinc/79/89/38/570798938.db2.gz JHUCVFAKFCWHFV-YVLHZVERSA-N 0 0 393.468 3.223 50 30 GGEARN CCc1ccc(C[C@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)cc1 ZINC000005961706 570809557 /nfs/dbraw/zinc/80/95/57/570809557.db2.gz AZJUAASYOKCKHR-XNHPLOEXSA-N 0 0 382.445 3.321 50 30 GGEARN CCOc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccccc1OC ZINC000004499401 570813927 /nfs/dbraw/zinc/81/39/27/570813927.db2.gz KHHPUVZNFCTZSY-YDZHTSKRSA-N 0 0 382.420 3.025 50 30 GGEARN CCOC(=O)/C(=N/Nc1ccccc1C)Sc1nnnn1-c1ccc(C)cc1 ZINC000001781765 570814019 /nfs/dbraw/zinc/81/40/19/570814019.db2.gz PGYWZSUFGBADDP-FXBPSFAMSA-N 0 0 396.476 3.360 50 30 GGEARN N#Cc1c(=N)n2c(cc1-c1ccc([N+](=O)[O-])cc1)-c1cc3c(cc1CC2)OCO3 ZINC000101358441 570819792 /nfs/dbraw/zinc/81/97/92/570819792.db2.gz ROSYGBOEQGMZTP-UHFFFAOYSA-N 0 0 386.367 3.366 50 30 GGEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)/C=C/c2ccccc2)c2ccccc21 ZINC000001889174 570822265 /nfs/dbraw/zinc/82/22/65/570822265.db2.gz NFPIWRRZGGQYNB-RAEPVASNSA-N 0 0 388.423 3.140 50 30 GGEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3c(c2)OCO3)n2ncc(C#N)c2N1 ZINC000101486297 570824551 /nfs/dbraw/zinc/82/45/51/570824551.db2.gz HYCQWYDRJIJOPL-FQEVSTJZSA-N 0 0 399.410 3.411 50 30 GGEARN Oc1ccc(CN=Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c(O)c1 ZINC000004693672 570840943 /nfs/dbraw/zinc/84/09/43/570840943.db2.gz YTJXFVKKJZPGDE-KEBDBYFISA-N 0 0 380.795 3.302 50 30 GGEARN N#Cc1cc2c(nc1SCC(=O)NCc1ccc(F)cc1)C1CCN2CC1 ZINC000004707704 570842824 /nfs/dbraw/zinc/84/28/24/570842824.db2.gz YRICNXUHWSJBOY-UHFFFAOYSA-N 0 0 382.464 3.198 50 30 GGEARN CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)c1 ZINC000004541134 570853057 /nfs/dbraw/zinc/85/30/57/570853057.db2.gz ZWOMEAKLWRBPDY-SFHVURJKSA-N 0 0 385.416 3.293 50 30 GGEARN NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000004545040 570856556 /nfs/dbraw/zinc/85/65/56/570856556.db2.gz RVCCMHIIVJFOFL-SRZZPIQSSA-N 0 0 380.429 3.494 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1 ZINC000004717929 570856640 /nfs/dbraw/zinc/85/66/40/570856640.db2.gz ZRPHZYINOYRYBN-AVYPCKFXSA-N 0 0 379.412 3.073 50 30 GGEARN CSc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1 ZINC000004718123 570856944 /nfs/dbraw/zinc/85/69/44/570856944.db2.gz IRHAYLWKTSSRTQ-UHFFFAOYSA-N 0 0 396.501 3.123 50 30 GGEARN CN(C)c1ccc(C=[NH+][N-]c2cc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000004549373 570860252 /nfs/dbraw/zinc/86/02/52/570860252.db2.gz JPHYJNSVEVTAFC-CJLVFECKSA-N 0 0 379.512 3.189 50 30 GGEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004550423 570860839 /nfs/dbraw/zinc/86/08/39/570860839.db2.gz IEUHLLCHOIPGSX-HYARGMPZSA-N 0 0 390.495 3.308 50 30 GGEARN CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@@H](O)C(F)(F)C2 ZINC000253387920 570885056 /nfs/dbraw/zinc/88/50/56/570885056.db2.gz ONBSHRSJOPSEGS-MRXNPFEDSA-N 0 0 383.347 3.118 50 30 GGEARN COCCN1C(=O)C(=O)C(=C(C)Nc2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000015080748 570885315 /nfs/dbraw/zinc/88/53/15/570885315.db2.gz HWPGKJZZUZNKSV-UZLGTAQGSA-N 0 0 394.471 3.489 50 30 GGEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C#N)c1C ZINC000004570286 570892119 /nfs/dbraw/zinc/89/21/19/570892119.db2.gz RHRHZUFYJXUZRR-UHFFFAOYSA-N 0 0 389.502 3.273 50 30 GGEARN CN=C(Nc1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000015658762 570901050 /nfs/dbraw/zinc/90/10/50/570901050.db2.gz PAGGRQMSICOHIX-MRXNPFEDSA-N 0 0 387.436 3.107 50 30 GGEARN N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)C2(c3ccccc3F)CC2)cc1 ZINC000220150808 570902513 /nfs/dbraw/zinc/90/25/13/570902513.db2.gz RVPPJKGQACAGDP-WOJBJXKFSA-N 0 0 380.419 3.082 50 30 GGEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O ZINC000051316036 570907601 /nfs/dbraw/zinc/90/76/01/570907601.db2.gz ISEXWIRPRFZVHD-UHFFFAOYSA-N 0 0 377.444 3.111 50 30 GGEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)NC(C)C)ccc3C2=O)c1OC ZINC000263585176 570907997 /nfs/dbraw/zinc/90/79/97/570907997.db2.gz FYDPNVYILHSCFD-GRSHGNNSSA-N 0 0 397.427 3.223 50 30 biogenic GGEARN CC(=O)OC1=C(C(C)=O)[C@@H](c2ccccc2)N(c2ccc(OC(C)=O)cc2)C1=O ZINC000078547152 570909026 /nfs/dbraw/zinc/90/90/26/570909026.db2.gz KZPGKQUQYZGEKL-HXUWFJFHSA-N 0 0 393.395 3.106 50 30 GGEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N=C(N)N1C[C@@H](C)O[C@@H](C)C1 ZINC000015923435 570909000 /nfs/dbraw/zinc/90/90/00/570909000.db2.gz PTJVYXIBOHPIRR-AOOOYVTPSA-N 0 0 394.834 3.007 50 30 GGEARN C=CCN1C[C@@H](C)N(C(=O)c2cccc(-c3ccc4[nH]nc(N)c4c3)c2)C[C@H]1C ZINC000534664777 570918797 /nfs/dbraw/zinc/91/87/97/570918797.db2.gz MRTSKTNXUTZTFE-HZPDHXFCSA-N 0 0 389.503 3.363 50 30 GGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2)cc1 ZINC000016737216 570932129 /nfs/dbraw/zinc/93/21/29/570932129.db2.gz HUZKUWIDLOJSHY-FQEVSTJZSA-N 0 0 395.455 3.436 50 30 GGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccccc1 ZINC000004736423 570950789 /nfs/dbraw/zinc/95/07/89/570950789.db2.gz IVIJJMUHYFRZFV-NSHDSACASA-N 0 0 386.506 3.410 50 30 GGEARN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004737603 570952510 /nfs/dbraw/zinc/95/25/10/570952510.db2.gz PNKJXVGZTYFWQW-CJLVFECKSA-N 0 0 395.511 3.307 50 30 GGEARN N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(Cl)ccc32)CC1 ZINC000032104402 570960740 /nfs/dbraw/zinc/96/07/40/570960740.db2.gz QEGVHNMANGSXTA-SFHVURJKSA-N 0 0 395.850 3.036 50 30 GGEARN COc1cccc([C@@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)c1OC ZINC000004127211 570966361 /nfs/dbraw/zinc/96/63/61/570966361.db2.gz FEVYSYBMYNALQF-YHEJVBIMSA-N 0 0 392.415 3.213 50 30 GGEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)C(C)C)nc2c1=O ZINC000072481666 570971583 /nfs/dbraw/zinc/97/15/83/570971583.db2.gz QRFNWHGDKFSXEW-UHFFFAOYSA-N 0 0 384.867 3.483 50 30 GGEARN C=CCn1c(=O)c2nc(C(=O)NC3CCC3)cn2cc1-c1cccc(Cl)c1 ZINC000072436403 570971976 /nfs/dbraw/zinc/97/19/76/570971976.db2.gz OXJGQICVNFAFHR-UHFFFAOYSA-N 0 0 382.851 3.285 50 30 GGEARN C[C@H]([C@@H](O)c1ccc(O)cc1)n1cc(-c2ccc(C#CC(C)(C)O)cc2)nn1 ZINC000091690947 570984672 /nfs/dbraw/zinc/98/46/72/570984672.db2.gz AQTSJHOKWYQQLA-QVKFZJNVSA-N 0 0 377.444 3.068 50 30 GGEARN Cc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000044974069 570985498 /nfs/dbraw/zinc/98/54/98/570985498.db2.gz MSCGHUZGANDZAT-MRXNPFEDSA-N 0 0 379.416 3.008 50 30 GGEARN Cc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000044974079 570985643 /nfs/dbraw/zinc/98/56/43/570985643.db2.gz NWCABWFYSOZQRB-OAHLLOKOSA-N 0 0 380.404 3.187 50 30 GGEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccc3ncsc3c2)CC1 ZINC000252535978 570990877 /nfs/dbraw/zinc/99/08/77/570990877.db2.gz HJDMRHRESYVFJU-HDJSIYSDSA-N 0 0 379.445 3.078 50 30 GGEARN N#Cc1cccc(NC(=O)c2nnc3cc(-c4ccc(Cl)cc4)nn3c2N)c1 ZINC000001413630 570991607 /nfs/dbraw/zinc/99/16/07/570991607.db2.gz TUNNONLMIDPGBD-UHFFFAOYSA-N 0 0 389.806 3.151 50 30 GGEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccccc2O)C(=S)SC1(C)C ZINC000004795026 570994014 /nfs/dbraw/zinc/99/40/14/570994014.db2.gz LKEJRQHWIYWHOR-YRIIZNAFSA-N 0 0 396.538 3.365 50 30 GGEARN Cc1ccc(NC[C@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1 ZINC000002194067 570994322 /nfs/dbraw/zinc/99/43/22/570994322.db2.gz FGAWOKMZIXLAKK-SFHVURJKSA-N 0 0 386.455 3.216 50 30 GGEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](OCc3cccnc3)C2)c1 ZINC000065366017 571000169 /nfs/dbraw/zinc/00/01/69/571000169.db2.gz FISBFVRTLMNDRA-OAQYLSRUSA-N 0 0 378.472 3.025 50 30 GGEARN C=CCc1cc([C@@H]2CC(=O)NCc3nc4ccccn4c32)cc(OCC)c1O ZINC000065454792 571001176 /nfs/dbraw/zinc/00/11/76/571001176.db2.gz FIEOTXVFVRSSKJ-INIZCTEOSA-N 0 0 377.444 3.319 50 30 GGEARN CCCCCOc1ccc(CN2c3ccccc3/C(=N/NC(N)=S)C2=O)cc1 ZINC000046085083 571022719 /nfs/dbraw/zinc/02/27/19/571022719.db2.gz OPVHRNAJEAETAR-NMWGTECJSA-N 0 0 396.516 3.340 50 30 GGEARN CC(C)(C)c1ccc(OCc2ncc(C(=O)N3CCC[C@@H](C#N)C3)c(=O)[nH]2)cc1 ZINC000091755850 571029823 /nfs/dbraw/zinc/02/98/23/571029823.db2.gz MZYFMSPWZJQNCW-HNNXBMFYSA-N 0 0 394.475 3.022 50 30 GGEARN C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)C(=O)NC1=S ZINC000004723743 571042668 /nfs/dbraw/zinc/04/26/68/571042668.db2.gz LCIJOQQMLLMRCH-GHRIWEEISA-N 0 0 378.453 3.078 50 30 GGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000004738785 571042773 /nfs/dbraw/zinc/04/27/73/571042773.db2.gz REXJKISOGSBJIV-SFHVURJKSA-N 0 0 381.407 3.486 50 30 GGEARN C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)C)cc1 ZINC000004856278 571042847 /nfs/dbraw/zinc/04/28/47/571042847.db2.gz UUVRUYBKSWDNFD-UHFFFAOYSA-N 0 0 388.489 3.292 50 30 GGEARN C=CCc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1 ZINC000004865844 571042865 /nfs/dbraw/zinc/04/28/65/571042865.db2.gz DJZQJENAAUHORV-UHFFFAOYSA-N 0 0 380.473 3.152 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(OC)cc1 ZINC000007759406 571046348 /nfs/dbraw/zinc/04/63/48/571046348.db2.gz ZQSMDPWBGXFUNE-UHFFFAOYSA-N 0 0 385.445 3.122 50 30 GGEARN Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O ZINC000000882350 1398301135 /nfs/dbraw/zinc/30/11/35/1398301135.db2.gz HAFOWASICYSSSJ-UHFFFAOYSA-N 0 0 391.880 3.119 50 30 GGEARN O=C(C1=C2c3ccccc3CC3(CCCC3)N2C(=O)C1=O)N1CCCCCC1 ZINC000002228549 1398305080 /nfs/dbraw/zinc/30/50/80/1398305080.db2.gz WOQKBRRKLKXKMI-UHFFFAOYSA-N 0 0 378.472 3.081 50 30 GGEARN COCCC[NH+]=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000002268399 1398306121 /nfs/dbraw/zinc/30/61/21/1398306121.db2.gz WAQALCKLIWPGQB-AWQFTUOYSA-N 0 0 384.383 3.250 50 30 GGEARN CCOC(=O)[C@](NC(=O)CC)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F ZINC000002281178 1398306257 /nfs/dbraw/zinc/30/62/57/1398306257.db2.gz FRLBXXPJYRHVER-HNNXBMFYSA-N 0 0 391.415 3.250 50 30 GGEARN N#Cc1c(N)n(CCNC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12 ZINC000002302090 1398306802 /nfs/dbraw/zinc/30/68/02/1398306802.db2.gz AGXDXCWTJSXTLG-UHFFFAOYSA-N 0 0 390.834 3.122 50 30 GGEARN Cc1c(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C ZINC000002318307 1398307127 /nfs/dbraw/zinc/30/71/27/1398307127.db2.gz YLKJPWAOESCFBA-UHFFFAOYSA-N 0 0 393.830 3.426 50 30 GGEARN C[C@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(=O)N2 ZINC000002333009 1398307280 /nfs/dbraw/zinc/30/72/80/1398307280.db2.gz IXPMJODXFQTJDI-XJKSGUPXSA-N 0 0 377.404 3.265 50 30 GGEARN C[C@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@H](c1ccccc1)CC(=O)N2 ZINC000002333012 1398307353 /nfs/dbraw/zinc/30/73/53/1398307353.db2.gz IXPMJODXFQTJDI-BBRMVZONSA-N 0 0 377.404 3.265 50 30 GGEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000002359082 1398307808 /nfs/dbraw/zinc/30/78/08/1398307808.db2.gz KNNPARRQZHDDDF-FSJBWODESA-N 0 0 388.431 3.314 50 30 GGEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002396459 1398309636 /nfs/dbraw/zinc/30/96/36/1398309636.db2.gz YBRGIBDMSVKUJS-BRJLIKDPSA-N 0 0 388.406 3.104 50 30 GGEARN Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CNc3ccc(F)cc3)c2c1C#N ZINC000002402377 1398309934 /nfs/dbraw/zinc/30/99/34/1398309934.db2.gz VSKLTZJWJBADNP-KRWDZBQOSA-N 0 0 390.418 3.046 50 30 GGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2)c1=O ZINC000002407675 1398310378 /nfs/dbraw/zinc/31/03/78/1398310378.db2.gz BMSRJNZTLBDBQR-ZMOGYAJESA-N 0 0 380.411 3.363 50 30 GGEARN O=C(Nc1nccs1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F ZINC000002839231 1398320309 /nfs/dbraw/zinc/32/03/09/1398320309.db2.gz MLTDFWCHFOSWJK-UHFFFAOYSA-N 0 0 378.172 3.413 50 30 GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000003893178 1398375698 /nfs/dbraw/zinc/37/56/98/1398375698.db2.gz GABRFRZVNHDYMU-IAGOWNOFSA-N 0 0 376.522 3.167 50 30 GGEARN CCOc1ccc(C(=O)C=C2NCCc3cc(OC)c(OC)cc32)cc1OC ZINC000004086289 1398379095 /nfs/dbraw/zinc/37/90/95/1398379095.db2.gz ATUDJUAFRDKTND-LGMDPLHJSA-N 0 0 383.444 3.481 50 30 biogenic GGEARN CN(C)c1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)cc1 ZINC000004117090 1398380703 /nfs/dbraw/zinc/38/07/03/1398380703.db2.gz XPBYGEMOCYWGRW-SRZZPIQSSA-N 0 0 392.398 3.408 50 30 GGEARN Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c(O)c1 ZINC000004179384 1398382315 /nfs/dbraw/zinc/38/23/15/1398382315.db2.gz HTWMHQBTXYNMRT-FYJGNVAPSA-N 0 0 391.435 3.073 50 30 GGEARN COC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(C(C)C)C2 ZINC000004223509 1398383857 /nfs/dbraw/zinc/38/38/57/1398383857.db2.gz HGZMDDUQZVATEZ-UHFFFAOYSA-N 0 0 383.473 3.425 50 30 GGEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C#N)cc2)C1 ZINC000004264003 1398387199 /nfs/dbraw/zinc/38/71/99/1398387199.db2.gz YCSKQTZGVJQLBX-OAHLLOKOSA-N 0 0 383.473 3.231 50 30 GGEARN C=CCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1 ZINC000009012765 1398852059 /nfs/dbraw/zinc/85/20/59/1398852059.db2.gz HQSAZRXGEQXHKF-VZMFNRANSA-N 0 0 395.484 3.424 50 30 GGEARN C=CCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1 ZINC000009012766 1398852113 /nfs/dbraw/zinc/85/21/13/1398852113.db2.gz HQSAZRXGEQXHKF-KWJZBXMYSA-N 0 0 395.484 3.424 50 30 GGEARN CSc1nc(NCCCN2CCOCC2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820727 1399338850 /nfs/dbraw/zinc/33/88/50/1399338850.db2.gz VJKAZDBWVCJHHD-UHFFFAOYSA-N 0 0 383.521 3.180 50 30 GGEARN N#Cc1cc2c(N)c(C(=O)NCc3ccc(C(F)(F)F)cc3)sc2nc1N ZINC000020079850 1399342230 /nfs/dbraw/zinc/34/22/30/1399342230.db2.gz WKUGNECEQAYCPX-UHFFFAOYSA-N 0 0 391.378 3.281 50 30 GGEARN COc1ccccc1/C(C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C)=N\[O-] ZINC000020111901 1399342833 /nfs/dbraw/zinc/34/28/33/1399342833.db2.gz VOGKNSFTQMDYRZ-GRVPHDJPSA-N 0 0 384.432 3.230 50 30 biogenic GGEARN N#Cc1cccc(C(=O)N2CCC[C@@H]2c2ccc(C(=O)N3CCOCC3)s2)c1 ZINC000020784197 1399352947 /nfs/dbraw/zinc/35/29/47/1399352947.db2.gz GQKSWFPNCQCEGO-QGZVFWFLSA-N 0 0 395.484 3.069 50 30 GGEARN Fc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1ccc2c(c1)OCO2 ZINC000022339955 1399455072 /nfs/dbraw/zinc/45/50/72/1399455072.db2.gz RGCNBNAROVPFRA-DNTJNYDQSA-N 0 0 393.338 3.070 50 30 GGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](O)c1cccc2ccccc21 ZINC000070636245 1409747045 /nfs/dbraw/zinc/74/70/45/1409747045.db2.gz RPCXJWZRJZLUGG-LJQANCHMSA-N 0 0 393.830 3.153 50 30 GGEARN N#Cc1ccccc1C(=O)N1CCC[C@@H](c2nccn2Cc2cscn2)C1 ZINC000095376254 1410309718 /nfs/dbraw/zinc/30/97/18/1410309718.db2.gz SESWIDDLAYZSCG-MRXNPFEDSA-N 0 0 377.473 3.279 50 30 GGEARN COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1n[nH]c(C(F)(F)F)n1 ZINC000095478776 1410314748 /nfs/dbraw/zinc/31/47/48/1410314748.db2.gz LWPUJEXORUNQAR-UHFFFAOYSA-N 0 0 396.325 3.468 50 30 GGEARN Cc1cc(C)nc(NCC(=O)Nc2nnc(CCc3c[nH]c4ccccc34)[nH]2)n1 ZINC000095480282 1410314842 /nfs/dbraw/zinc/31/48/42/1410314842.db2.gz QUFMYFHOTCAQCS-UHFFFAOYSA-N 0 0 390.451 3.178 50 30 GGEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)[C@H](C[C@H]5O[C@]54C(C)=O)[C@H]3CC[C@H]2C1 ZINC000257347463 1433895030 /nfs/dbraw/zinc/89/50/30/1433895030.db2.gz IKTIOUOCDGDFJO-NNBPILRCSA-N 0 0 388.504 3.476 50 30 GGEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C)[C@@H](C[C@H]5O[C@]54C(C)=O)[C@H]3CC[C@H]2C1 ZINC000257347460 1433895052 /nfs/dbraw/zinc/89/50/52/1433895052.db2.gz IKTIOUOCDGDFJO-CACMPTFCSA-N 0 0 388.504 3.476 50 30 GGEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3cccnc3)C12 ZINC000012349847 230878480 /nfs/dbraw/zinc/87/84/80/230878480.db2.gz ONOSWRXZEZOENN-SFHVURJKSA-N 0 0 390.472 3.382 50 30 GGEARN N#Cc1ccc(COCC2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000206599444 231029575 /nfs/dbraw/zinc/02/95/75/231029575.db2.gz RZXPOQILPGDZBG-UHFFFAOYSA-N 0 0 378.428 3.356 50 30 GGEARN N#Cc1cc(-c2cccc(C(=O)NC[C@@H]3CC(=O)N(C4CC4)C3)c2)ccc1F ZINC000426493193 231228936 /nfs/dbraw/zinc/22/89/36/231228936.db2.gz NQWPUQMPSNBDLE-AWEZNQCLSA-N 0 0 377.419 3.105 50 30 GGEARN N#Cc1cc(-c2cccc(C(=O)N3CCC4(CNC(=O)O4)CC3)c2)ccc1F ZINC000426534483 231236405 /nfs/dbraw/zinc/23/64/05/231236405.db2.gz QISGWWODNWDJOT-UHFFFAOYSA-N 0 0 379.391 3.079 50 30 GGEARN CNC(=O)Cc1cccc(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1 ZINC000426472737 529874113 /nfs/dbraw/zinc/87/41/13/529874113.db2.gz LONZLEOGLLHEBP-UHFFFAOYSA-N 0 0 376.460 3.064 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)C(C(=O)OC)=C(C)N2 ZINC000100951125 203752654 /nfs/dbraw/zinc/75/26/54/203752654.db2.gz RELRXULTOKMTNR-HNNXBMFYSA-N 0 0 399.472 3.061 50 30 GGEARN C=CCN(C(=O)Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000101128568 203753431 /nfs/dbraw/zinc/75/34/31/203753431.db2.gz OFCYIVPBKHITGV-KRWDZBQOSA-N 0 0 385.370 3.317 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccco1 ZINC000004814733 203753623 /nfs/dbraw/zinc/75/36/23/203753623.db2.gz NZSRZUZJJVALIU-UHFFFAOYSA-N 0 0 388.478 3.184 50 30 GGEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@@H]2C(=O)Nc2cccc(F)c2)CC1 ZINC000012155427 203775894 /nfs/dbraw/zinc/77/58/94/203775894.db2.gz QAHMCXKEKRLMSY-HXUWFJFHSA-N 0 0 376.431 3.445 50 30 GGEARN C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 ZINC000012073573 203776230 /nfs/dbraw/zinc/77/62/30/203776230.db2.gz DTCUUXJSQWMECS-KRWDZBQOSA-N 0 0 390.911 3.078 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(OC)cc1 ZINC000000867240 203777031 /nfs/dbraw/zinc/77/70/31/203777031.db2.gz IQEGBADKIWHHBF-UHFFFAOYSA-N 0 0 384.461 3.141 50 30 GGEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2cccc(Br)c2)C1=O ZINC000001161701 203778238 /nfs/dbraw/zinc/77/82/38/203778238.db2.gz DWUMZRYOWGJEGZ-IBGZPJMESA-N 0 0 386.245 3.442 50 30 GGEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc3c4c(cccc42)CC3)C1=O ZINC000000915187 203778662 /nfs/dbraw/zinc/77/86/62/203778662.db2.gz NRMJBKPTYXCGAE-RUZDIDTESA-N 0 0 381.431 3.379 50 30 GGEARN C#CCn1cc(/C=C2\SC(=O)N([C@H](C)C(=O)OCC)C2=O)c2ccccc21 ZINC000000981115 203778683 /nfs/dbraw/zinc/77/86/83/203778683.db2.gz ABBLQAZPRJSTDT-GPLLRDDGSA-N 0 0 382.441 3.262 50 30 GGEARN C=CCn1c(N)c(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002400590 203779692 /nfs/dbraw/zinc/77/96/92/203779692.db2.gz SHUITDBWBFHMAG-UHFFFAOYSA-N 0 0 394.456 3.194 50 30 GGEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2cc(Br)ccc21 ZINC000002493111 203779968 /nfs/dbraw/zinc/77/99/68/203779968.db2.gz KWGRTYBNLJVQDY-QGZVFWFLSA-N 0 0 376.206 3.035 50 30 GGEARN CN1C(C(=O)c2ccccc2)=C(N2CCCCC2)c2ccccc2S1(=O)=O ZINC000000716101 203850723 /nfs/dbraw/zinc/85/07/23/203850723.db2.gz OFDMMZCALZJMBC-UHFFFAOYSA-N 0 0 382.485 3.358 50 30 GGEARN COc1ccc(OCc2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1 ZINC000000794765 203853691 /nfs/dbraw/zinc/85/36/91/203853691.db2.gz UYHGBAROQSLMTQ-UHFFFAOYSA-N 0 0 379.372 3.475 50 30 GGEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1Br ZINC000000955857 203867705 /nfs/dbraw/zinc/86/77/05/203867705.db2.gz AGZUDRGLRSXEMA-HNNXBMFYSA-N 0 0 375.226 3.071 50 30 GGEARN CCOC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1 ZINC000000994471 203871220 /nfs/dbraw/zinc/87/12/20/203871220.db2.gz DGTOOUAIRFQOHL-OAHLLOKOSA-N 0 0 386.404 3.025 50 30 GGEARN COc1ccc(N2C[C@H](C(=O)Nc3sc4c(c3C#N)CCCC4)CC2=O)cc1 ZINC000001111420 203885021 /nfs/dbraw/zinc/88/50/21/203885021.db2.gz DFPGSFXCVWEFHM-CYBMUJFWSA-N 0 0 395.484 3.499 50 30 GGEARN COc1ccc(S(=O)(=O)CCC(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000010219535 203903230 /nfs/dbraw/zinc/90/32/30/203903230.db2.gz DFTIYEZBOACDIY-UHFFFAOYSA-N 0 0 378.475 3.048 50 30 GGEARN Cc1ccc(-n2ncc3c4nc(CO/N=C/c5ccccc5)nn4cnc32)cc1 ZINC000002324676 203937210 /nfs/dbraw/zinc/93/72/10/203937210.db2.gz ZGMQNVJDHZOFBJ-BHGWPJFGSA-N 0 0 383.415 3.322 50 30 GGEARN N#Cc1c2c(sc1NC(=O)c1ccc(Cn3cc([N+](=O)[O-])cn3)o1)CCCC2 ZINC000002781223 203961821 /nfs/dbraw/zinc/96/18/21/203961821.db2.gz XMOSFWOSXRHNIE-UHFFFAOYSA-N 0 0 397.416 3.497 50 30 GGEARN CCOC(=O)c1sc(NC(=O)c2cc3ccccc3oc2=O)c(C#N)c1C ZINC000002483693 203946890 /nfs/dbraw/zinc/94/68/90/203946890.db2.gz XEHFOTLTKXNGQB-UHFFFAOYSA-N 0 0 382.397 3.464 50 30 GGEARN CN1C(=O)c2ccccc2-n2c(=O)c3ccccc3nc2[C@]12O[C@H]2c1ccccc1 ZINC000003652998 204016480 /nfs/dbraw/zinc/01/64/80/204016480.db2.gz TWDKBDSVUUKABK-RDPSFJRHSA-N 0 0 395.418 3.396 50 30 GGEARN N#Cc1ccc(-c2ccco2)nc1SCC(=O)NCc1ccc2c(c1)OCO2 ZINC000004372118 204042614 /nfs/dbraw/zinc/04/26/14/204042614.db2.gz MJUOBZVLAPCFDM-UHFFFAOYSA-N 0 0 393.424 3.350 50 30 GGEARN CC(=O)N(CCc1ccccc1)C1=C(N2CCCC2)C(=O)c2ccccc2C1=O ZINC000004106725 204027190 /nfs/dbraw/zinc/02/71/90/204027190.db2.gz XCSYZULGXXWHJP-UHFFFAOYSA-N 0 0 388.467 3.464 50 30 GGEARN CN(C)c1cc(=NN=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(N(C)C)[nH]1 ZINC000004119305 204027305 /nfs/dbraw/zinc/02/73/05/204027305.db2.gz RGNYILBIRZMIJT-UDWIEESQSA-N 0 0 395.423 3.223 50 30 GGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)cc1 ZINC000004248278 204034718 /nfs/dbraw/zinc/03/47/18/204034718.db2.gz IZFGDNWTIXNTKG-MRXNPFEDSA-N 0 0 379.460 3.066 50 30 GGEARN Cn1nc(C(F)(F)F)c(C(=O)ONC(=N)c2ccc(Cl)cc2)c1Cl ZINC000004285048 204035219 /nfs/dbraw/zinc/03/52/19/204035219.db2.gz CUGFULOBMKVWIZ-UHFFFAOYSA-N 0 0 381.141 3.223 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccsc1 ZINC000004742178 204071622 /nfs/dbraw/zinc/07/16/22/204071622.db2.gz XQRURRVDYROTDP-LXIYXOSZSA-N 0 0 385.441 3.135 50 30 GGEARN N#Cc1ccc(NC(=O)CCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000004739930 204072536 /nfs/dbraw/zinc/07/25/36/204072536.db2.gz DMETVODYDVRTNW-UHFFFAOYSA-N 0 0 394.450 3.155 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1F ZINC000004742171 204072565 /nfs/dbraw/zinc/07/25/65/204072565.db2.gz IDCLMHRSHQOAAB-YRVVQQKDSA-N 0 0 397.402 3.212 50 30 GGEARN Cc1c(/N=C2\SCC(=O)N2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000004769892 204074654 /nfs/dbraw/zinc/07/46/54/204074654.db2.gz LRMWHBYJSMCKKA-DQRAZIAOSA-N 0 0 392.484 3.248 50 30 GGEARN Cc1nnc(/N=C2/S/C(=C3\Sc4ccccc4N3C)C(=O)N2C)s1 ZINC000004797379 204076366 /nfs/dbraw/zinc/07/63/66/204076366.db2.gz MSVOZSDPLJXIDR-LBYPNCLISA-N 0 0 375.504 3.450 50 30 GGEARN CNC(=O)N(O)[C@H]1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C ZINC000004795072 204076442 /nfs/dbraw/zinc/07/64/42/204076442.db2.gz ICPPDMHGHUJJGK-UDPFGDFPSA-N 0 0 384.552 3.211 50 30 GGEARN CC(C)(C)C1=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)CC#N)N1 ZINC000004810718 204076955 /nfs/dbraw/zinc/07/69/55/204076955.db2.gz VYCIHWBVBONCGS-JTQLQIEISA-N 0 0 377.260 3.056 50 30 GGEARN CC(N=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1cccs1 ZINC000004798185 204077349 /nfs/dbraw/zinc/07/73/49/204077349.db2.gz QMPPSIIDVCBORL-ZVHZXABRSA-N 0 0 395.492 3.349 50 30 GGEARN Fc1c(F)c(F)c(C=NN=c2[nH]c3ccccc3n3cnnc23)c(F)c1F ZINC000004817408 204078373 /nfs/dbraw/zinc/07/83/73/204078373.db2.gz CNBMANHQKNAAOC-RREIPUBJSA-N 0 0 378.264 3.419 50 30 GGEARN N#CCC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004821091 204079251 /nfs/dbraw/zinc/07/92/51/204079251.db2.gz QNRMZJPZLOSTSD-LBPRGKRZSA-N 0 0 397.250 3.058 50 30 GGEARN N#CCC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004821090 204079559 /nfs/dbraw/zinc/07/95/59/204079559.db2.gz QNRMZJPZLOSTSD-GFCCVEGCSA-N 0 0 397.250 3.058 50 30 GGEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCCOC ZINC000004836906 204080648 /nfs/dbraw/zinc/08/06/48/204080648.db2.gz FGGCUGJKKDQLFP-KRWDZBQOSA-N 0 0 397.523 3.406 50 30 GGEARN Cc1ccc(C(=O)ONC(=N)c2ccc(I)cc2)c(C)c1 ZINC000004833877 204080779 /nfs/dbraw/zinc/08/07/79/204080779.db2.gz HGHICFFSGLVFGF-UHFFFAOYSA-N 0 0 394.212 3.385 50 30 GGEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(F)cc1 ZINC000004844443 204081427 /nfs/dbraw/zinc/08/14/27/204081427.db2.gz IASZFBVEIXGSES-OAHLLOKOSA-N 0 0 391.196 3.472 50 30 GGEARN Cc1ccccc1[C@@H]1c2c(=O)[nH]c(=O)n(-c3ccccc3)c2NC2=C1C(=O)CCC2 ZINC000004851730 204082303 /nfs/dbraw/zinc/08/23/03/204082303.db2.gz XZUHBXASTCSHHO-IBGZPJMESA-N 0 0 399.450 3.399 50 30 GGEARN CCOc1cc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CCC3)ccc1O ZINC000004865132 204082834 /nfs/dbraw/zinc/08/28/34/204082834.db2.gz RGOXZVZORMIJHX-AWEZNQCLSA-N 0 0 385.445 3.101 50 30 GGEARN CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C ZINC000004896919 204087938 /nfs/dbraw/zinc/08/79/38/204087938.db2.gz WKQCPUMQBMFPLC-ZWFCQKKLSA-N 0 0 388.504 3.238 50 30 in-vitro GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)cc1OC ZINC000004915809 204090854 /nfs/dbraw/zinc/09/08/54/204090854.db2.gz NPCPCLNEDJZBPD-RDJZCZTQSA-N 0 0 393.439 3.414 50 30 GGEARN CSc1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000004385917 204043837 /nfs/dbraw/zinc/04/38/37/204043837.db2.gz WFNQSOPQLQBGGY-CQSZACIVSA-N 0 0 388.452 3.239 50 30 GGEARN CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000004412717 204044505 /nfs/dbraw/zinc/04/45/05/204044505.db2.gz RHRVLWZLDCRQBS-UHFFFAOYSA-N 0 0 380.423 3.008 50 30 GGEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000004473131 204045691 /nfs/dbraw/zinc/04/56/91/204045691.db2.gz PQNQEUSJHZHSAV-XOMICKMZSA-N 0 0 387.436 3.424 50 30 GGEARN CC(N=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccccc1O ZINC000004477977 204047040 /nfs/dbraw/zinc/04/70/40/204047040.db2.gz BNWUOEILXNCDQV-PCLIKHOPSA-N 0 0 395.511 3.394 50 30 GGEARN O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CC(=O)NC2=C1C(=O)CCC2 ZINC000004487061 204047532 /nfs/dbraw/zinc/04/75/32/204047532.db2.gz VOQYTGWYHDRSMM-SECBINFHSA-N 0 0 386.757 3.441 50 30 GGEARN Brc1cc2c(cc1CN=Nc1nncc(-c3ccccc3)n1)OCO2 ZINC000004476786 204047698 /nfs/dbraw/zinc/04/76/98/204047698.db2.gz GGWYAEOGHOINTE-UFWORHAWSA-N 0 0 398.220 3.476 50 30 GGEARN CCCCN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000004554902 204052976 /nfs/dbraw/zinc/05/29/76/204052976.db2.gz BLLYBLJKKVYXEA-YIEPXFBBSA-N 0 0 393.439 3.422 50 30 GGEARN CN1c2ccc(Br)cc2[C@@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000004554983 204053664 /nfs/dbraw/zinc/05/36/64/204053664.db2.gz COTKAJPNMKURPV-XSBJJCPUSA-N 0 0 386.245 3.286 50 30 GGEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000004576855 204054084 /nfs/dbraw/zinc/05/40/84/204054084.db2.gz SMXCYBBSDCPECC-BWORXHKJSA-N 0 0 387.436 3.424 50 30 GGEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000004576857 204054112 /nfs/dbraw/zinc/05/41/12/204054112.db2.gz SMXCYBBSDCPECC-VFOOBRQFSA-N 0 0 387.436 3.424 50 30 GGEARN Cc1cc2c(cc1Br)NC(=O)C2=NNc1ccc([N+](=O)[O-])cc1 ZINC000004577580 204054117 /nfs/dbraw/zinc/05/41/17/204054117.db2.gz OFRJASKCNCQNPI-UHFFFAOYSA-N 0 0 375.182 3.434 50 30 GGEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)O2 ZINC000004615318 204058541 /nfs/dbraw/zinc/05/85/41/204058541.db2.gz OUZBNDNWUZQZKG-QGZVFWFLSA-N 0 0 385.313 3.057 50 30 GGEARN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C#CC(C)(C)O)cc1 ZINC000004679059 204063034 /nfs/dbraw/zinc/06/30/34/204063034.db2.gz HBSISALHNMXSLP-MOSHPQCFSA-N 0 0 382.376 3.462 50 30 GGEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(OC)c1 ZINC000005101528 204110740 /nfs/dbraw/zinc/11/07/40/204110740.db2.gz PCSIVHAATWRCKN-DEDYPNTBSA-N 0 0 376.478 3.314 50 30 GGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005138745 204113651 /nfs/dbraw/zinc/11/36/51/204113651.db2.gz LHHZZZKKVOOWEN-QPEQGOCJSA-N 0 0 393.317 3.005 50 30 GGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005138707 204114549 /nfs/dbraw/zinc/11/45/49/204114549.db2.gz LHHZZZKKVOOWEN-AMHNQIPVSA-N 0 0 393.317 3.005 50 30 GGEARN COc1cccc2[nH]c3c([nH]c(=O)n(N=Cc4ccc(C(C)C)cc4)c3=O)c21 ZINC000005163987 204116655 /nfs/dbraw/zinc/11/66/55/204116655.db2.gz KNTUAASPTGNUBF-SSDVNMTOSA-N 0 0 376.416 3.185 50 30 GGEARN CN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(Cl)cc1 ZINC000005197538 204117799 /nfs/dbraw/zinc/11/77/99/204117799.db2.gz FELCURHHOWKTFM-JXMROGBWSA-N 0 0 395.077 3.158 50 30 GGEARN CCCCc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005246394 204121551 /nfs/dbraw/zinc/12/15/51/204121551.db2.gz AEAODYJICOXTLQ-LGCYAQKOSA-N 0 0 394.562 3.287 50 30 GGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000004936694 204093199 /nfs/dbraw/zinc/09/31/99/204093199.db2.gz KYDQNKXNKLLMQN-SFHVURJKSA-N 0 0 383.375 3.491 50 30 GGEARN CCn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCC#N ZINC000004939827 204095088 /nfs/dbraw/zinc/09/50/88/204095088.db2.gz PLELXJKUTUXMDG-UHFFFAOYSA-N 0 0 375.457 3.430 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004986725 204099354 /nfs/dbraw/zinc/09/93/54/204099354.db2.gz KCDPBNLUCYPWGH-RDJZCZTQSA-N 0 0 391.423 3.428 50 30 GGEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)c1 ZINC000004987512 204099436 /nfs/dbraw/zinc/09/94/36/204099436.db2.gz MLXGAGAZYATENN-WBVHZDCISA-N 0 0 391.423 3.428 50 30 GGEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1O ZINC000004987420 204099657 /nfs/dbraw/zinc/09/96/57/204099657.db2.gz AVKZXMJBVOUXAF-HOCLYGCPSA-N 0 0 393.439 3.414 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)cc2)cc1OC ZINC000004986891 204099825 /nfs/dbraw/zinc/09/98/25/204099825.db2.gz RQIGPGJHYOPNFT-WBVHZDCISA-N 0 0 393.439 3.414 50 30 GGEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)c1 ZINC000004987515 204100245 /nfs/dbraw/zinc/10/02/45/204100245.db2.gz MLXGAGAZYATENN-NVXWUHKLSA-N 0 0 391.423 3.428 50 30 GGEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864457 204153855 /nfs/dbraw/zinc/15/38/55/204153855.db2.gz UVAAXIMGSUFXOP-CQSZACIVSA-N 0 0 383.473 3.398 50 30 GGEARN CCOc1ccc([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000005997519 204160864 /nfs/dbraw/zinc/16/08/64/204160864.db2.gz IFYJHBRWLMDFCB-HNNXBMFYSA-N 0 0 383.473 3.455 50 30 GGEARN COc1ccc(C=NN2C(=S)N=NC2c2cccnc2)cc1Br ZINC000006007089 204161453 /nfs/dbraw/zinc/16/14/53/204161453.db2.gz SSHXNYIHWYJTIT-QGMBQPNBSA-N 0 0 390.266 3.282 50 30 GGEARN COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)cc1 ZINC000005445698 204131538 /nfs/dbraw/zinc/13/15/38/204131538.db2.gz JGMPHXXHQBQCOS-OAHLLOKOSA-N 0 0 388.217 3.324 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000005483289 204135078 /nfs/dbraw/zinc/13/50/78/204135078.db2.gz KCHMLDQMOZSNMQ-AWEZNQCLSA-N 0 0 376.181 3.454 50 30 GGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005488700 204135978 /nfs/dbraw/zinc/13/59/78/204135978.db2.gz BAWAZAVFBKTFGI-FPYSRQLISA-N 0 0 393.317 3.005 50 30 GGEARN CCn1ncc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1C ZINC000005526077 204137488 /nfs/dbraw/zinc/13/74/88/204137488.db2.gz YDSCQVAMPBKDQQ-FQEVSTJZSA-N 0 0 391.475 3.213 50 30 GGEARN CN(C)c1ccc(/C=N/NC2=NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)cc1 ZINC000005529487 204137539 /nfs/dbraw/zinc/13/75/39/204137539.db2.gz MTNRFOBQHKYXHD-XAJBPTSZSA-N 0 0 395.444 3.255 50 30 GGEARN Cc1ccc(C[C@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)cc1C ZINC000005546180 204139225 /nfs/dbraw/zinc/13/92/25/204139225.db2.gz HONWEICDRPSONI-MLHZQLSASA-N 0 0 382.445 3.376 50 30 GGEARN S=C1N=NC(c2n[nH]c3c2CCC3)N1N=Cc1ccc(Br)s1 ZINC000005626281 204142632 /nfs/dbraw/zinc/14/26/32/204142632.db2.gz JGCQWNKQXBYFQK-GIDUJCDVSA-N 0 0 395.311 3.152 50 30 GGEARN COc1cccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000005668974 204145578 /nfs/dbraw/zinc/14/55/78/204145578.db2.gz WAGVEUNGBJXODD-LJQANCHMSA-N 0 0 383.400 3.201 50 30 GGEARN COc1ccc2c3c1cccc3C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O ZINC000005683641 204146456 /nfs/dbraw/zinc/14/64/56/204146456.db2.gz XSZOFIWLHRWUPK-UHFFFAOYSA-N 0 0 397.408 3.073 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 ZINC000006786317 204206064 /nfs/dbraw/zinc/20/60/64/204206064.db2.gz RNCCHVNKCLOZKC-KRWDZBQOSA-N 0 0 387.819 3.270 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006812977 204211402 /nfs/dbraw/zinc/21/14/02/204211402.db2.gz AKYJPVJSADULFA-SFHVURJKSA-N 0 0 396.399 3.128 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 ZINC000006813179 204211646 /nfs/dbraw/zinc/21/16/46/204211646.db2.gz DBOZTTTXMSNQHM-LJQANCHMSA-N 0 0 381.428 3.228 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000006819648 204212755 /nfs/dbraw/zinc/21/27/55/204212755.db2.gz SQPSETRAOXYUPH-RDJZCZTQSA-N 0 0 393.439 3.414 50 30 GGEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(=S)[nH]c2NC2=C1C(=O)CC(C)(C)C2 ZINC000006240819 204172869 /nfs/dbraw/zinc/17/28/69/204172869.db2.gz XWFLDODWBPUVCO-CQSZACIVSA-N 0 0 383.473 3.268 50 30 GGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(N(C)C)cc2)cc1 ZINC000006876071 204218938 /nfs/dbraw/zinc/21/89/38/204218938.db2.gz FPAVIGJNSUKEHY-DEDYPNTBSA-N 0 0 382.493 3.276 50 30 GGEARN Cc1cc(C)n(N2C(=O)C[C@@H](c3ccsc3)C3=C2CCCC3=O)c(=O)c1C#N ZINC000006667835 204190256 /nfs/dbraw/zinc/19/02/56/204190256.db2.gz HRNJPHYHHIEYBA-HNNXBMFYSA-N 0 0 393.468 3.058 50 30 GGEARN N#Cc1nc(-c2cccs2)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000006670188 204190403 /nfs/dbraw/zinc/19/04/03/204190403.db2.gz BDFSWZMKDFSBJH-UHFFFAOYSA-N 0 0 382.420 3.376 50 30 GGEARN N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000006661281 204190554 /nfs/dbraw/zinc/19/05/54/204190554.db2.gz JQHKNIVOVPCVBM-UHFFFAOYSA-N 0 0 382.420 3.376 50 30 GGEARN N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000006661800 204190947 /nfs/dbraw/zinc/19/09/47/204190947.db2.gz DEPYPVZGOGHBBQ-UHFFFAOYSA-N 0 0 394.381 3.454 50 30 GGEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3)nc2C#N)CC1 ZINC000006697469 204191087 /nfs/dbraw/zinc/19/10/87/204191087.db2.gz ZGWMYNKUGNCLPZ-UHFFFAOYSA-N 0 0 388.427 3.184 50 30 GGEARN COc1ccc(/C=N\N=C2/NC(=O)/C(=C\c3ccc(OC)cc3OC)S2)cc1 ZINC000006995473 204228901 /nfs/dbraw/zinc/22/89/01/204228901.db2.gz PSTMUFNPCNCNSS-FIGKALKUSA-N 0 0 397.456 3.306 50 30 GGEARN N#CCn1c(CNc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCCC3 ZINC000007221345 204235845 /nfs/dbraw/zinc/23/58/45/204235845.db2.gz ZSANXGVIYKCONE-UHFFFAOYSA-N 0 0 394.456 3.201 50 30 GGEARN CCN1C(=O)/C(=C/c2ccco2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000008654242 204282188 /nfs/dbraw/zinc/28/21/88/204282188.db2.gz JQDFYTFTHOJDRS-FEGCFHEDSA-N 0 0 380.422 3.100 50 30 GGEARN COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccnc1 ZINC000009061342 204298320 /nfs/dbraw/zinc/29/83/20/204298320.db2.gz AHBHYUUWRNKTMZ-UHFFFAOYSA-N 0 0 376.416 3.387 50 30 GGEARN COc1cc([C@@H]2C3C(=O)c4ccccc4C3=NC(=S)N2C)cc(OC)c1OC ZINC000008782172 204289914 /nfs/dbraw/zinc/28/99/14/204289914.db2.gz INTJRXBMPAHYKL-GOSISDBHSA-N 0 0 396.468 3.181 50 30 GGEARN Cc1ccc2[nH]c(C3=C(N)N(c4ccc(Br)cc4)CC3=O)nc2c1 ZINC000008844106 204290946 /nfs/dbraw/zinc/29/09/46/204290946.db2.gz HFINGHFAXUUFOY-UHFFFAOYSA-N 0 0 383.249 3.350 50 30 GGEARN CC(C)Oc1c(Br)cc(Br)cc1/C=N/NC(N)=S ZINC000008830423 204291722 /nfs/dbraw/zinc/29/17/22/204291722.db2.gz ISLRYAQCJYQFQU-PJQLUOCWSA-N 0 0 395.120 3.166 50 30 aggregator GGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1 ZINC000008996243 204296392 /nfs/dbraw/zinc/29/63/92/204296392.db2.gz XHTPCXBTHMMZTN-LJQANCHMSA-N 0 0 397.427 3.459 50 30 GGEARN COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccn1 ZINC000009061233 204297805 /nfs/dbraw/zinc/29/78/05/204297805.db2.gz AAXHGULXEGXWHO-UHFFFAOYSA-N 0 0 376.416 3.387 50 30 GGEARN COc1c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)nn1-c1ccccc1 ZINC000008399931 204275237 /nfs/dbraw/zinc/27/52/37/204275237.db2.gz XXZVOWHKPHTZQB-YBFXNURJSA-N 0 0 396.363 3.452 50 30 GGEARN CCCCCCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008396631 204275543 /nfs/dbraw/zinc/27/55/43/204275543.db2.gz WQLWPFXGFKYYSD-UHFFFAOYSA-N 0 0 377.533 3.410 50 30 GGEARN CCCCCCCCCCCCn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000008396594 204276056 /nfs/dbraw/zinc/27/60/56/204276056.db2.gz RWKMKSRSQLMKBR-UHFFFAOYSA-N 0 0 377.533 3.410 50 30 GGEARN COc1ccc(/C=C2/S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1 ZINC000008473711 204278205 /nfs/dbraw/zinc/27/82/05/204278205.db2.gz IRDLQMZCIKTALE-GAZRNQOFSA-N 0 0 382.401 3.197 50 30 GGEARN COC(=O)C1C(C)=Nc2sc(C#N)c(N)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000009306737 204307247 /nfs/dbraw/zinc/30/72/47/204307247.db2.gz NIOFRIZNSWMKCV-HNNXBMFYSA-N 0 0 385.445 3.224 50 30 GGEARN CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000010077454 204330603 /nfs/dbraw/zinc/33/06/03/204330603.db2.gz SLOJERRRBYNXAR-UHFFFAOYSA-N 0 0 388.518 3.265 50 30 GGEARN COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccnc2)cc1 ZINC000009061074 204298888 /nfs/dbraw/zinc/29/88/88/204298888.db2.gz FPJGJCUZNUQOQQ-UHFFFAOYSA-N 0 0 376.416 3.387 50 30 GGEARN N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000012418300 204406328 /nfs/dbraw/zinc/40/63/28/204406328.db2.gz CTKBJDSSRYPTKO-UHFFFAOYSA-N 0 0 394.381 3.454 50 30 GGEARN CC1(C)Cc2c(C#N)c(OCC(=O)N3CCCCC3)nc(-c3ccco3)c2CO1 ZINC000012324600 204396840 /nfs/dbraw/zinc/39/68/40/204396840.db2.gz ROORJCFZCPSUKJ-UHFFFAOYSA-N 0 0 395.459 3.456 50 30 GGEARN CC1(C)Cc2c(C#N)c(OCC(=O)N3CCCC3)nc(-c3ccco3)c2CO1 ZINC000012324224 204396987 /nfs/dbraw/zinc/39/69/87/204396987.db2.gz HAKOXYXVTOTEPV-UHFFFAOYSA-N 0 0 381.432 3.066 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cccc(Cl)c1Cl ZINC000013519332 204492844 /nfs/dbraw/zinc/49/28/44/204492844.db2.gz PKIQZFCTUFXIAH-HNXYLICVSA-N 0 0 382.243 3.249 50 30 GGEARN COc1ccc(NC(=O)COc2nc(C)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000013693036 204505768 /nfs/dbraw/zinc/50/57/68/204505768.db2.gz KSULXIWFQRSMSI-UHFFFAOYSA-N 0 0 381.432 3.139 50 30 GGEARN O=C1Nc2ccc(Br)cc2/C1=N\NC(=S)Nc1ccccc1 ZINC000015773587 204575944 /nfs/dbraw/zinc/57/59/44/204575944.db2.gz BAWUQKOBWWQNTC-UHFFFAOYSA-N 0 0 375.251 3.092 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)cc1Cl ZINC000017078042 204606692 /nfs/dbraw/zinc/60/66/92/204606692.db2.gz AQLYYMLYSRJENN-AVZKPZGTSA-N 0 0 382.243 3.249 50 30 GGEARN CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000039097616 205040176 /nfs/dbraw/zinc/04/01/76/205040176.db2.gz RZSZIUWKHOTPLG-OTYYAQKOSA-N 0 0 379.372 3.485 50 30 GGEARN N#Cc1ccc(COCC2CCN(S(=O)(=O)C3CCCCC3)CC2)cc1 ZINC000075156608 205032246 /nfs/dbraw/zinc/03/22/46/205032246.db2.gz MWIHJZPOWCVCIW-UHFFFAOYSA-N 0 0 376.522 3.449 50 30 GGEARN C[C@@H](Cc1cc2c(c(C#N)c1)N(CCCOC(=O)c1ccccc1)CC2)[N+](=O)[O-] ZINC000038394532 205036336 /nfs/dbraw/zinc/03/63/36/205036336.db2.gz TYYQPIFWISYHQT-INIZCTEOSA-N 0 0 393.443 3.376 50 30 GGEARN N#Cc1ccc(-c2cnn(CC(=O)Nc3ccn(Cc4ccccc4)n3)c2)cc1 ZINC000048257940 205117046 /nfs/dbraw/zinc/11/70/46/205117046.db2.gz DUEVHNCLLKCHSV-UHFFFAOYSA-N 0 0 382.427 3.305 50 30 GGEARN CCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccsc2c1=O ZINC000057425304 205156522 /nfs/dbraw/zinc/15/65/22/205156522.db2.gz JCYAPWJXGQDAGU-UHFFFAOYSA-N 0 0 384.486 3.470 50 30 GGEARN N#Cc1cccc(C(=O)Cn2nc(-c3ccccc3Br)ccc2=O)c1 ZINC000057486325 205158142 /nfs/dbraw/zinc/15/81/42/205158142.db2.gz CJLXSSUDTRPGTC-UHFFFAOYSA-N 0 0 394.228 3.427 50 30 GGEARN CNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3C)nc(N)c2C#N)cc1 ZINC000067741959 205258633 /nfs/dbraw/zinc/25/86/33/205258633.db2.gz NOOQLPNEMMXHQD-UHFFFAOYSA-N 0 0 378.457 3.086 50 30 GGEARN COc1cc(-c2cc(-c3cnc(NC(C)C)nc3)c(C#N)c(N)n2)ccc1O ZINC000067871833 205264714 /nfs/dbraw/zinc/26/47/14/205264714.db2.gz DQTJKVAPAMXSIS-UHFFFAOYSA-N 0 0 376.420 3.194 50 30 GGEARN CCCn1cc(-c2cc(-c3ccccc3OCCO)c(C#N)c(N)n2)c(C)n1 ZINC000071416072 205284069 /nfs/dbraw/zinc/28/40/69/205284069.db2.gz JVSSEWORZYYEKC-UHFFFAOYSA-N 0 0 377.448 3.156 50 30 GGEARN N#Cc1c(N)nc(-c2cc(CN3CCOCC3)cs2)cc1-c1cccnc1 ZINC000071730439 205286509 /nfs/dbraw/zinc/28/65/09/205286509.db2.gz HOPLOCSMNUHNEB-UHFFFAOYSA-N 0 0 377.473 3.158 50 30 GGEARN N#Cc1c(N)nc(-c2cc(CN3CCOCC3)cs2)cc1-c1ccncc1 ZINC000071681187 205287015 /nfs/dbraw/zinc/28/70/15/205287015.db2.gz KIZLJKZZTXPCNQ-UHFFFAOYSA-N 0 0 377.473 3.158 50 30 GGEARN CCn1cc(-c2cc(-c3cn(CCO)nc3C)c(C#N)c(N)n2)c2ccccc21 ZINC000071745668 205287871 /nfs/dbraw/zinc/28/78/71/205287871.db2.gz NAWUUWIBMHYPRW-UHFFFAOYSA-N 0 0 386.459 3.341 50 30 GGEARN COc1ccc(-c2cc(-c3cc4c(cc3OC)OCO4)c(C#N)c(N)n2)cn1 ZINC000071750184 205289033 /nfs/dbraw/zinc/28/90/33/205289033.db2.gz ZURKSWQBXOHITD-UHFFFAOYSA-N 0 0 376.372 3.010 50 30 GGEARN CCCNc1ncc(-c2cc(-c3cn(CCC)nc3C)nc(N)c2C#N)cn1 ZINC000071752096 205292224 /nfs/dbraw/zinc/29/22/24/205292224.db2.gz RRNCTHFEAHZOIC-UHFFFAOYSA-N 0 0 376.468 3.396 50 30 GGEARN Cc1n[nH]c(C)c1-c1cc(-c2ccc(OC(C)C)c(CO)c2)c(C#N)c(N)n1 ZINC000071760710 205293931 /nfs/dbraw/zinc/29/39/31/205293931.db2.gz QCAHARYTFUTNOZ-UHFFFAOYSA-N 0 0 377.448 3.489 50 30 GGEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccc([C@H](O)c2cccs2)s1 ZINC000090750145 205276341 /nfs/dbraw/zinc/27/63/41/205276341.db2.gz HTFQVUVNOZSHFC-QGZVFWFLSA-N 0 0 397.481 3.018 50 30 GGEARN N#Cc1c(N)nc2c(c1-c1cc3ccccc3o1)CN(C(=O)[C@@H]1CCCO1)CC2 ZINC000072151811 205314087 /nfs/dbraw/zinc/31/40/87/205314087.db2.gz HDFJYDGHFBHERC-SFHVURJKSA-N 0 0 388.427 3.012 50 30 GGEARN N#Cc1cccc(C2CCN(C(=O)CN3C[C@H](c4ccccc4)CC3=O)CC2)c1 ZINC000095518575 205482980 /nfs/dbraw/zinc/48/29/80/205482980.db2.gz FOYZZOVFBMAMMQ-JOCHJYFZSA-N 0 0 387.483 3.280 50 30 GGEARN COc1ccc(CNC2=C(I)C(=O)CCC2)cc1OC ZINC000100943263 205615564 /nfs/dbraw/zinc/61/55/64/205615564.db2.gz HFVAZVPZBHYCJN-UHFFFAOYSA-N 0 0 387.217 3.193 50 30 GGEARN COC(=O)/C=C1\S/C(=N/C(=O)c2ccccc2)N(c2cccc(C)c2)C1=O ZINC000001238359 205706967 /nfs/dbraw/zinc/70/69/67/205706967.db2.gz IKVYTSRSEPNSJB-DTUNMPPYSA-N 0 0 380.425 3.328 50 30 GGEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccco2)c2ccccc21 ZINC000004368949 205744851 /nfs/dbraw/zinc/74/48/51/205744851.db2.gz DFLZTHLZFASWRG-MSUUIHNZSA-N 0 0 380.400 3.112 50 30 GGEARN CC1(C)Cc2c(C#N)c(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)sc2CO1 ZINC000004844574 205751722 /nfs/dbraw/zinc/75/17/22/205751722.db2.gz MTJOQIVGYKHLFQ-GHMZBOCLSA-N 0 0 376.865 3.493 50 30 GGEARN COc1cc(CO)cc(I)c1OCc1ccccc1C#N ZINC000001144788 205808981 /nfs/dbraw/zinc/80/89/81/205808981.db2.gz QMIMHCIZCWBSNV-UHFFFAOYSA-N 0 0 395.196 3.243 50 30 GGEARN CCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1CC ZINC000009699250 205824225 /nfs/dbraw/zinc/82/42/25/205824225.db2.gz TWHNXGROCSPKHC-UHFFFAOYSA-N 0 0 375.523 3.403 50 30 GGEARN Cc1cc(C)c(C#N)c(SCCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000013579589 205888182 /nfs/dbraw/zinc/88/81/82/205888182.db2.gz ZFWIEELBGGRTDM-UHFFFAOYSA-N 0 0 399.428 3.387 50 30 GGEARN C[C@H]1Cc2ccccc2N1C(=O)CSc1nc(N)c(C#N)c(C2CC2)c1C#N ZINC000013577384 205888261 /nfs/dbraw/zinc/88/82/61/205888261.db2.gz JAURLEXRHHFHCA-LBPRGKRZSA-N 0 0 389.484 3.354 50 30 GGEARN COc1cc(/C=C2\Oc3cc(OCC(C)=O)ccc3C2=O)cc(OC)c1OC ZINC000012877556 205880937 /nfs/dbraw/zinc/88/09/37/205880937.db2.gz ZCBKJSGWKBYYDA-IDUWFGFVSA-N 0 0 384.384 3.296 50 30 biogenic GGEARN CCN(/C=N\S(=O)(=O)c1ccccc1-c1nnc(-c2ccccc2)o1)CC ZINC000017877926 205911419 /nfs/dbraw/zinc/91/14/19/205911419.db2.gz QKLXVAZPQJICGD-ZHZULCJRSA-N 0 0 384.461 3.462 50 30 GGEARN C=CCN(C(=O)Nc1ccccc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100166948 205944809 /nfs/dbraw/zinc/94/48/09/205944809.db2.gz APEVFNQFRMNSSB-GOSISDBHSA-N 0 0 379.416 3.047 50 30 GGEARN C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CCOC)C2=O)cc1OC ZINC000002986583 206030501 /nfs/dbraw/zinc/03/05/01/206030501.db2.gz OUJXWNUAMNXHPL-UVTDQMKNSA-N 0 0 397.905 3.208 50 30 GGEARN C=CCNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000002961834 206031212 /nfs/dbraw/zinc/03/12/12/206031212.db2.gz FPJZCQIQAWCYCY-UHFFFAOYSA-N 0 0 399.299 3.491 50 30 GGEARN CO[C@@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1ccc(Cl)s1 ZINC000225708582 206069501 /nfs/dbraw/zinc/06/95/01/206069501.db2.gz AQMBJESLIKDNGJ-LBPRGKRZSA-N 0 0 398.271 3.369 50 30 GGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](O)c1csc2ccccc21 ZINC000225698591 206067007 /nfs/dbraw/zinc/06/70/07/206067007.db2.gz JFLHBFYBJVKBOF-MRXNPFEDSA-N 0 0 399.859 3.215 50 30 GGEARN COc1ccc(-c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)cc1 ZINC000032124493 206088118 /nfs/dbraw/zinc/08/81/18/206088118.db2.gz WHAAZWMAWAOUON-ZBFHGGJFSA-N 0 0 388.427 3.007 50 30 biogenic GGEARN COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000061958046 206104071 /nfs/dbraw/zinc/10/40/71/206104071.db2.gz XTZWMAPAKWTAHT-QKDOTCOFSA-N 0 0 387.436 3.424 50 30 GGEARN COc1cccc2cc(C(=O)N3CCC(Oc4ncccc4C#N)CC3)oc21 ZINC000096102845 206115299 /nfs/dbraw/zinc/11/52/99/206115299.db2.gz BMVRNDPAMYJULW-UHFFFAOYSA-N 0 0 377.400 3.392 50 30 GGEARN Cc1ccc(/C=C/S(=O)(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1 ZINC000096102894 206115923 /nfs/dbraw/zinc/11/59/23/206115923.db2.gz PQHUPJICDQBUPL-GXDHUFHOSA-N 0 0 383.473 3.106 50 30 GGEARN O=c1cc(N=Cc2coc3cc(Br)ccc3c2=O)[nH]c(=S)[nH]1 ZINC000097466282 206124790 /nfs/dbraw/zinc/12/47/90/206124790.db2.gz HCGLQICZONMQEH-FZSIALSZSA-N 0 0 378.207 3.464 50 30 GGEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2nc3ccccc3s2)CC1 ZINC000252570654 206143157 /nfs/dbraw/zinc/14/31/57/206143157.db2.gz XBWLBZWLPFAGJB-JOCQHMNTSA-N 0 0 379.445 3.078 50 30 GGEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C ZINC000257357245 206183257 /nfs/dbraw/zinc/18/32/57/206183257.db2.gz MVSNUOQYIMBCLK-DAPXFGAASA-N 0 0 390.520 3.412 50 30 GGEARN CCOC(=O)c1cc(I)cc(Br)c1C#N ZINC000263623096 206184602 /nfs/dbraw/zinc/18/46/02/206184602.db2.gz DOKUXVUBURPRDB-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CCOC(=O)c1cc(Br)cc(C#N)c1I ZINC000263624526 206185306 /nfs/dbraw/zinc/18/53/06/206185306.db2.gz RHRXTGXRJMPYAS-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CCOC(=O)c1cc(C#N)c(I)cc1Br ZINC000263624706 206185372 /nfs/dbraw/zinc/18/53/72/206185372.db2.gz STJNPRPLSTUFHD-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 ZINC000002840563 206211586 /nfs/dbraw/zinc/21/15/86/206211586.db2.gz HWXXUDDREGOTIS-UHFFFAOYSA-N 0 0 390.464 3.401 50 30 GGEARN CCOc1ccc(-c2c(C#N)c(N)n(-c3ccc(OC)cc3)c(=O)c2C#N)cc1 ZINC000096136972 206223291 /nfs/dbraw/zinc/22/32/91/206223291.db2.gz MXLRVKSKJJUYKK-UHFFFAOYSA-N 0 0 386.411 3.237 50 30 GGEARN Cc1ccc(-n2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)n2)cc1 ZINC000008694298 206224199 /nfs/dbraw/zinc/22/41/99/206224199.db2.gz KSZAHDDHXASOEP-UHFFFAOYSA-N 0 0 378.867 3.427 50 30 GGEARN COc1cc(NC(=N)N=NCCOc2c(C)cccc2C)cc(OC)c1OC ZINC000043761380 532963897 /nfs/dbraw/zinc/96/38/97/532963897.db2.gz PDAVSIXDBXTFAB-LSFURLLWSA-N 0 0 386.452 3.330 50 30 GGEARN COC(=O)[C@H](/C=N/OCc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1 ZINC000005209722 533154680 /nfs/dbraw/zinc/15/46/80/533154680.db2.gz OKBMAPLFYAWRQG-CTJICSLTSA-N 0 0 395.242 3.467 50 30 GGEARN C[C@@H](CCNC(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1)N1CCOCC1 ZINC000426431046 533603814 /nfs/dbraw/zinc/60/38/14/533603814.db2.gz OZSGLIDKRLWAMM-INIZCTEOSA-N 0 0 381.451 3.205 50 30 GGEARN Cc1ccc(-c2nc(N3CCN(CCO)CC3)ncc2-c2cccc(C#N)c2)cc1 ZINC000065406870 136163830 /nfs/dbraw/zinc/16/38/30/136163830.db2.gz MTGKGVMOOWFGPE-UHFFFAOYSA-N 0 0 399.498 3.105 50 30 GGEARN N#Cc1ccccc1N1CCN(C(=O)CCSCc2ccccc2)CC1=O ZINC000082120624 136173830 /nfs/dbraw/zinc/17/38/30/136173830.db2.gz MJBCJAOADMJJPH-UHFFFAOYSA-N 0 0 379.485 3.057 50 30 GGEARN CSc1cccc(CC(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@@H]2C)c1 ZINC000082120742 136173905 /nfs/dbraw/zinc/17/39/05/136173905.db2.gz VHMGKKTVQHONPI-HNNXBMFYSA-N 0 0 379.485 3.087 50 30 GGEARN N#Cc1cccc(N2CCC3(CC(=O)N(Cc4cc(F)cc(F)c4)C3)CC2)n1 ZINC000091551445 136176711 /nfs/dbraw/zinc/17/67/11/136176711.db2.gz UQVYXLSXUVHCHM-UHFFFAOYSA-N 0 0 382.414 3.251 50 30 GGEARN Cc1noc([C@@H](C)N(C)Cc2ccc(C(=O)Nc3ccc(C#N)cn3)cc2)n1 ZINC000065434764 222129864 /nfs/dbraw/zinc/12/98/64/222129864.db2.gz RZICEXWLVIXFAF-CYBMUJFWSA-N 0 0 376.420 3.090 50 30 GGEARN Cc1noc([C@H](C)N(C)Cc2ccc(C(=O)Nc3ccc(C#N)cn3)cc2)n1 ZINC000065434767 222130667 /nfs/dbraw/zinc/13/06/67/222130667.db2.gz RZICEXWLVIXFAF-ZDUSSCGKSA-N 0 0 376.420 3.090 50 30 GGEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2)c2cccc(C)c21 ZINC000032074333 518265715 /nfs/dbraw/zinc/26/57/15/518265715.db2.gz IMXMAVVHPBMZDZ-HSZRJFAPSA-N 0 0 382.423 3.438 50 30 GGEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2)c2ccccc21 ZINC000020744548 518266297 /nfs/dbraw/zinc/26/62/97/518266297.db2.gz CFUJWTLOTGKZTN-QFIPXVFZSA-N 0 0 386.386 3.269 50 30 GGEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2)c2ccccc21 ZINC000020744549 518266592 /nfs/dbraw/zinc/26/65/92/518266592.db2.gz CFUJWTLOTGKZTN-JOCHJYFZSA-N 0 0 386.386 3.269 50 30 GGEARN C#CCN1c2ccccc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000020735290 518273417 /nfs/dbraw/zinc/27/34/17/518273417.db2.gz HJJDIAYJBMZKOY-QHCPKHFHSA-N 0 0 382.423 3.438 50 30 GGEARN C#CCOC[C@H]1CCCN(S(=O)(=O)c2cc(C)c(Cl)cc2Cl)C1 ZINC000049031859 518312448 /nfs/dbraw/zinc/31/24/48/518312448.db2.gz GBWOURNCCBVECQ-ZDUSSCGKSA-N 0 0 376.305 3.352 50 30 GGEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1 ZINC000032095735 518331444 /nfs/dbraw/zinc/33/14/44/518331444.db2.gz MKFJZAFABUJKCC-MRXNPFEDSA-N 0 0 389.415 3.115 50 30 GGEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc(OC)cc(OC)c1 ZINC000100909925 518340549 /nfs/dbraw/zinc/34/05/49/518340549.db2.gz RMRIKMOTKFGRPD-MRCUWXFGSA-N 0 0 382.441 3.103 50 30 GGEARN C#CCn1c2c(cccc2F)s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100877847 518340595 /nfs/dbraw/zinc/34/05/95/518340595.db2.gz FTZFFLQKCGWBBP-XDOYNYLZSA-N 0 0 378.384 3.323 50 30 GGEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)[C@H]1COc2ccccc2O1 ZINC000100910439 518340925 /nfs/dbraw/zinc/34/09/25/518340925.db2.gz SGXNYUNFVSQFGA-DSGGYQJVSA-N 0 0 384.844 3.257 50 30 GGEARN C#CCn1c2ccc(OCC)cc2s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100875913 518343847 /nfs/dbraw/zinc/34/38/47/518343847.db2.gz HJOQWFAPFYDWTQ-DQRAZIAOSA-N 0 0 396.468 3.493 50 30 GGEARN CC(=CC(=O)c1ccccc1)NC1=C[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2OC1=O ZINC000105420339 518412494 /nfs/dbraw/zinc/41/24/94/518412494.db2.gz CKIORPGRHHWPOI-AGBJWANJSA-N 0 0 391.423 3.286 50 30 GGEARN C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(O)CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O ZINC000136591148 518478748 /nfs/dbraw/zinc/47/87/48/518478748.db2.gz YSHITMOTGBUVPS-CKPVPAQKSA-N 0 0 392.492 3.273 50 30 biogenic GGEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cc3ccccc3C)CC2)C1=O ZINC000014887945 518602551 /nfs/dbraw/zinc/60/25/51/518602551.db2.gz FQBWEAQWXHSWOC-QHCPKHFHSA-N 0 0 397.519 3.053 50 30 GGEARN C=C(C)COc1ccc(CN2CCN(c3nccnc3C#N)CC2)cc1OCC ZINC000055575954 518613878 /nfs/dbraw/zinc/61/38/78/518613878.db2.gz GEIQWAKCECMVKZ-UHFFFAOYSA-N 0 0 393.491 3.024 50 30 GGEARN C=C(C)Cn1c(SCc2ccc3ccccc3c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002344204 518640090 /nfs/dbraw/zinc/64/00/90/518640090.db2.gz PCNVPNFNGWCFIM-UHFFFAOYSA-N 0 0 392.484 3.445 50 30 GGEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)[C@@H]1CC(Cc2cccc(Cl)c2)=NO1 ZINC000011997028 518688578 /nfs/dbraw/zinc/68/85/78/518688578.db2.gz NBAALZIAINMWFC-KSSFIOAISA-N 0 0 376.884 3.415 50 30 GGEARN C=CCC1(OC)CCN(C(=O)c2coc(Cn3cnc4ccccc43)n2)CC1 ZINC000067643466 518689723 /nfs/dbraw/zinc/68/97/23/518689723.db2.gz RYUGWIXUSIWZNK-UHFFFAOYSA-N 0 0 380.448 3.270 50 30 GGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C ZINC000014950603 518690032 /nfs/dbraw/zinc/69/00/32/518690032.db2.gz WRUHWYOLNXAPSE-OAQYLSRUSA-N 0 0 395.547 3.199 50 30 GGEARN C=CCCC(=O)N1CCC(n2nccc2NC(=O)c2ccc(OC)cc2)CC1 ZINC000012572815 518693311 /nfs/dbraw/zinc/69/33/11/518693311.db2.gz OXOLTWGLNVZOLL-UHFFFAOYSA-N 0 0 382.464 3.274 50 30 GGEARN C=CCN(C(=O)/C=C/c1cn(CC)nc1C)c1nc(C)c(C(=O)OCC)s1 ZINC000036612517 518730239 /nfs/dbraw/zinc/73/02/39/518730239.db2.gz VYLVXOQFOMOVGS-MDZDMXLPSA-N 0 0 388.493 3.385 50 30 GGEARN C=CCN(CC=C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O ZINC000014879661 518764535 /nfs/dbraw/zinc/76/45/35/518764535.db2.gz RPDYDWPFYORXNJ-QHCPKHFHSA-N 0 0 398.478 3.356 50 30 GGEARN C=CCN(Cc1ccccc1OCC)C(=O)c1cnc2cccc(C)n2c1=O ZINC000055326565 518787263 /nfs/dbraw/zinc/78/72/63/518787263.db2.gz VCMYMGPLGMCLHM-UHFFFAOYSA-N 0 0 377.444 3.230 50 30 GGEARN C=CCN(Cc1nc(-c2cc(F)ccc2F)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000020450193 518796608 /nfs/dbraw/zinc/79/66/08/518796608.db2.gz GVMRSBGEQPKFLN-CQSZACIVSA-N 0 0 382.432 3.103 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2OCC)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000023214199 518799219 /nfs/dbraw/zinc/79/92/19/518799219.db2.gz KFOWUQZWHLOQPC-MRXNPFEDSA-N 0 0 390.505 3.224 50 30 GGEARN C=CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000019226877 518799591 /nfs/dbraw/zinc/79/95/91/518799591.db2.gz UJVBREZSENMRRG-INIZCTEOSA-N 0 0 380.897 3.479 50 30 GGEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC ZINC000101231800 518834532 /nfs/dbraw/zinc/83/45/32/518834532.db2.gz USDLPAFUMPPIPY-LFVOPCPISA-N 0 0 379.412 3.312 50 30 GGEARN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000000664883 518836570 /nfs/dbraw/zinc/83/65/70/518836570.db2.gz DACPXSKYVDAAEX-WOJGMQOQSA-N 0 0 389.411 3.225 50 30 GGEARN C=CCN1C(=O)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)N=C1c1ccccc1 ZINC000012363499 518847836 /nfs/dbraw/zinc/84/78/36/518847836.db2.gz SOOSMQWRPNVWKY-IBGZPJMESA-N 0 0 393.409 3.417 50 30 GGEARN C=CCN1CC2(CCC1=O)CCN(C(=O)c1c(F)cc(OC)cc1F)CC2 ZINC000091872564 518858060 /nfs/dbraw/zinc/85/80/60/518858060.db2.gz KJTWDMCKRXKJEX-UHFFFAOYSA-N 0 0 378.419 3.004 50 30 GGEARN C=CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl ZINC000005102876 518880682 /nfs/dbraw/zinc/88/06/82/518880682.db2.gz TWKONXCXUUAOMW-SFQUDFHCSA-N 0 0 385.807 3.321 50 30 GGEARN C=CCNC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000012584956 518902553 /nfs/dbraw/zinc/90/25/53/518902553.db2.gz KXCBCSIPMOTRRG-UHFFFAOYSA-N 0 0 395.507 3.377 50 30 GGEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 ZINC000005853853 518971382 /nfs/dbraw/zinc/97/13/82/518971382.db2.gz QRGOQPYYTVMAKX-QGZVFWFLSA-N 0 0 398.440 3.021 50 30 GGEARN C=CCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)N2CCOCC2)cc1 ZINC000019897847 519025793 /nfs/dbraw/zinc/02/57/93/519025793.db2.gz NCJAPEYENDXHEV-JOCHJYFZSA-N 0 0 396.487 3.063 50 30 GGEARN C=CCOc1cccc(C(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c1 ZINC000004943908 519053198 /nfs/dbraw/zinc/05/31/98/519053198.db2.gz ZDFNHZSFLUTNTQ-UHFFFAOYSA-N 0 0 395.415 3.249 50 30 GGEARN C=CCS(=O)(=O)N1CC[C@@]2(C1)CCCN(Cc1ccc(C(C)C)cc1)C2=O ZINC000012703471 519074285 /nfs/dbraw/zinc/07/42/85/519074285.db2.gz QOPJXAOANQORIC-OAQYLSRUSA-N 0 0 390.549 3.140 50 30 GGEARN C=CCOc1nc2ccc(C)cc2cc1CN[C@@H](Cc1ccccc1)C(N)=O ZINC000014968335 519074367 /nfs/dbraw/zinc/07/43/67/519074367.db2.gz JXQCDGJKKVCWKA-NRFANRHFSA-N 0 0 375.472 3.294 50 30 GGEARN C=CCc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c(OC)c1 ZINC000002977507 519139466 /nfs/dbraw/zinc/13/94/66/519139466.db2.gz XZFCGNQJCGTXNQ-ZVHZXABRSA-N 0 0 378.432 3.355 50 30 GGEARN C=CCc1cccc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)oc21 ZINC000019620066 519143299 /nfs/dbraw/zinc/14/32/99/519143299.db2.gz HBYIEPDCDGMQJI-UHFFFAOYSA-N 0 0 388.467 3.480 50 30 GGEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)CC ZINC000012390988 519167799 /nfs/dbraw/zinc/16/77/99/519167799.db2.gz CDYMPKJYQFHGEX-UHFFFAOYSA-N 0 0 376.478 3.481 50 30 GGEARN C=CCn1c(COc2cccc3ccc(C)nc32)nnc1SCC(=O)OC ZINC000001112806 519188695 /nfs/dbraw/zinc/18/86/95/519188695.db2.gz ACDCVCMKJFSHOP-UHFFFAOYSA-N 0 0 384.461 3.165 50 30 GGEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccnc1 ZINC000072191464 519191949 /nfs/dbraw/zinc/19/19/49/519191949.db2.gz UCWVUMFQKJTUGH-UHFFFAOYSA-N 0 0 395.488 3.189 50 30 GGEARN C=CCn1c(SCC(=O)N2CCCCC2)nc2sc(C)c(C)c2c1=O ZINC000000907756 519201049 /nfs/dbraw/zinc/20/10/49/519201049.db2.gz JECUOUBXDNPPDG-UHFFFAOYSA-N 0 0 377.535 3.365 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1cccnc1 ZINC000009594959 519207317 /nfs/dbraw/zinc/20/73/17/519207317.db2.gz ZMUBLTCCUOSTHB-UHFFFAOYSA-N 0 0 379.489 3.243 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccco2)nc2sc(CC)cc2c1=O ZINC000001114929 519207636 /nfs/dbraw/zinc/20/76/36/519207636.db2.gz RATNQRPERKCJLO-UHFFFAOYSA-N 0 0 389.502 3.208 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cnccn1 ZINC000002263949 519216097 /nfs/dbraw/zinc/21/60/97/519216097.db2.gz BNZMPOBMKUSBHM-UHFFFAOYSA-N 0 0 380.477 3.269 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccnc1 ZINC000002336192 519217700 /nfs/dbraw/zinc/21/77/00/519217700.db2.gz FAPUVMYLDTVIIZ-UHFFFAOYSA-N 0 0 394.504 3.323 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cccnc1 ZINC000006725337 519225210 /nfs/dbraw/zinc/22/52/10/519225210.db2.gz UVDJAADKZQMSLS-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(OC)cc1 ZINC000001118162 519227367 /nfs/dbraw/zinc/22/73/67/519227367.db2.gz MPOVOVKVTRTZRU-UHFFFAOYSA-N 0 0 387.490 3.327 50 30 GGEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000002715376 519261352 /nfs/dbraw/zinc/26/13/52/519261352.db2.gz NWSXAOBPQHHCTC-MRCUWXFGSA-N 0 0 382.441 3.410 50 30 GGEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)/C=C/c1ccccc1 ZINC000100874463 519263043 /nfs/dbraw/zinc/26/30/43/519263043.db2.gz CDIBOPZHYMDJKS-VCQIRNIVSA-N 0 0 398.509 3.433 50 30 GGEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nccs3)nc21 ZINC000000856935 519263786 /nfs/dbraw/zinc/26/37/86/519263786.db2.gz RIFDSRDHPJVBAH-UHFFFAOYSA-N 0 0 382.474 3.353 50 30 GGEARN C=CCn1c2ccccc2c2nnc(SCC(=O)NCc3ccco3)nc21 ZINC000000856936 519264130 /nfs/dbraw/zinc/26/41/30/519264130.db2.gz LDAJQRINLHLIKQ-UHFFFAOYSA-N 0 0 379.445 3.167 50 30 GGEARN C=CCn1c2sc3c(c2c2nc(-c4ccncc4)nn2c1=O)CC(C)(C)OC3 ZINC000013729243 519274173 /nfs/dbraw/zinc/27/41/73/519274173.db2.gz DKHHMUCEMDKGCM-UHFFFAOYSA-N 0 0 393.472 3.205 50 30 GGEARN C=CCn1ccc2c(OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cccc2c1=O ZINC000004584236 519283215 /nfs/dbraw/zinc/28/32/15/519283215.db2.gz BESHASQVUFEEMV-UHFFFAOYSA-N 0 0 379.372 3.113 50 30 GGEARN CC(=O)C1=C(C)N[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019325650 519365949 /nfs/dbraw/zinc/36/59/49/519365949.db2.gz OUBTXSONBROKEO-RBUKOAKNSA-N 0 0 382.376 3.299 50 30 GGEARN CC(=O)C1=C(C)N[C@H](c2ccc([N+](=O)[O-])cc2)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019325659 519366788 /nfs/dbraw/zinc/36/67/88/519366788.db2.gz OUBTXSONBROKEO-MOPGFXCFSA-N 0 0 382.376 3.299 50 30 GGEARN CC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019324910 519368096 /nfs/dbraw/zinc/36/80/96/519368096.db2.gz KRRJQHPTJDECOC-MOPGFXCFSA-N 0 0 382.376 3.299 50 30 GGEARN CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000000724992 519473096 /nfs/dbraw/zinc/47/30/96/519473096.db2.gz FQGFBSNFMDOUNU-UHFFFAOYSA-N 0 0 394.450 3.254 50 30 GGEARN CC(=O)OCN1c2ccccc2/C(=N/c2sc3c(c2C#N)CCCC3)C1=O ZINC000017903317 519755945 /nfs/dbraw/zinc/75/59/45/519755945.db2.gz ZNHNBGALWDHGBA-PYCFMQQDSA-N 0 0 379.441 3.487 50 30 GGEARN CCCN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000004553467 519865250 /nfs/dbraw/zinc/86/52/50/519865250.db2.gz KIGMIRCCXDKHDH-GLJAUCNMSA-N 0 0 379.412 3.032 50 30 GGEARN CCCCCCCCn1c2c(nc1N1CCC[C@@H](C)C1)n(C)c(=O)[nH]c2=O ZINC000097987806 520051396 /nfs/dbraw/zinc/05/13/96/520051396.db2.gz AXYKHIWNMMRNFX-OAHLLOKOSA-N 0 0 375.517 3.020 50 30 GGEARN CCCOc1ccc(/C=N\NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC ZINC000032577548 520323619 /nfs/dbraw/zinc/32/36/19/520323619.db2.gz ZLEDLWRRFSWGQE-MOSHPQCFSA-N 0 0 376.478 3.413 50 30 GGEARN CCCCCn1c(N=NC(c2ccccc2)C(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000005008268 520333663 /nfs/dbraw/zinc/33/36/63/520333663.db2.gz JPJDPVLDPQHJHI-JLPGSUDCSA-N 0 0 396.495 3.086 50 30 GGEARN CCOC(=O)C(=NNc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100891816 520394311 /nfs/dbraw/zinc/39/43/11/520394311.db2.gz WRBISAJXHGRSOW-HMMYKYKNSA-N 0 0 375.768 3.462 50 30 GGEARN CCOC(=O)/C(=N\Nc1ccccc1C)Sc1nnnn1-c1ccc(C)cc1 ZINC000033343479 520395441 /nfs/dbraw/zinc/39/54/41/520395441.db2.gz PGYWZSUFGBADDP-HEHNFIMWSA-N 0 0 396.476 3.360 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(O)c1 ZINC000057478227 520504728 /nfs/dbraw/zinc/50/47/28/520504728.db2.gz BKJWGOAYOKERMR-SFHVURJKSA-N 0 0 377.396 3.229 50 30 GGEARN CCOc1cc(/C=N/n2cnnc2)ccc1OCCOCCOc1ccccc1 ZINC000002969078 520644379 /nfs/dbraw/zinc/64/43/79/520644379.db2.gz QKYYANIXOYNJSO-BUVRLJJBSA-N 0 0 396.447 3.033 50 30 GGEARN CCOc1cc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)ccc1O ZINC000013535730 520783618 /nfs/dbraw/zinc/78/36/18/520783618.db2.gz NPGBVOQBCJDFFM-RBZFPXEDSA-N 0 0 392.415 3.391 50 30 GGEARN CC12CN3CC(C)(CN(C1)C3c1ccccc1)C2/N=C1\c2ccccc2NC1=O ZINC000032073181 520791209 /nfs/dbraw/zinc/79/12/09/520791209.db2.gz SRLCGBVOWDPMID-UHFFFAOYSA-N 0 0 386.499 3.153 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 ZINC000020028896 520795542 /nfs/dbraw/zinc/79/55/42/520795542.db2.gz FLBYURHJLWFNCW-LJQANCHMSA-N 0 0 386.879 3.167 50 30 GGEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 ZINC000018116982 520821582 /nfs/dbraw/zinc/82/15/82/520821582.db2.gz DKGHMGMKMJCCEB-FQEVSTJZSA-N 0 0 385.460 3.328 50 30 GGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100074345 520823691 /nfs/dbraw/zinc/82/36/91/520823691.db2.gz HZERHYRRUCVMGY-OXJNMPFZSA-N 0 0 396.487 3.408 50 30 GGEARN CCOc1ccc(-c2nn3c(SCC#N)nc4ccccc4c3nc2=O)cc1 ZINC000095469511 520824179 /nfs/dbraw/zinc/82/41/79/520824179.db2.gz ZDOREFKORXWQLU-UHFFFAOYSA-N 0 0 389.440 3.319 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102534881 520842273 /nfs/dbraw/zinc/84/22/73/520842273.db2.gz BMMSCMGNZBDPDP-LFVOPCPISA-N 0 0 399.418 3.293 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccco2)cc1 ZINC000005489219 520878528 /nfs/dbraw/zinc/87/85/28/520878528.db2.gz BTYOYAJXPIMDRT-VQIMIIECSA-N 0 0 397.427 3.436 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2F)cc1 ZINC000004820136 520878883 /nfs/dbraw/zinc/87/88/83/520878883.db2.gz DLPMELIZSACKRM-LJQANCHMSA-N 0 0 399.418 3.449 50 30 GGEARN CCCCOc1ccccc1/C=C1/SC(N2CCN(CCC#N)CC2)=NC1=O ZINC000020029366 520910677 /nfs/dbraw/zinc/91/06/77/520910677.db2.gz UCNQZPOEEFCFQJ-KNTRCKAVSA-N 0 0 398.532 3.367 50 30 GGEARN CCOC(=O)SC1=N/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)S1 ZINC000006491987 520998246 /nfs/dbraw/zinc/99/82/46/520998246.db2.gz VXLIBOSMWAUBEK-BAQGIRSFSA-N 0 0 382.375 3.184 50 30 GGEARN CCOc1ccc(C[C@@H]2S/C(=N\N=C/c3ccc(N(C)C)cc3)NC2=O)cc1 ZINC000019774997 521012855 /nfs/dbraw/zinc/01/28/55/521012855.db2.gz BCBBFXHPTFDVOM-MAGMUUGSSA-N 0 0 396.516 3.316 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccsc1 ZINC000014944768 521089343 /nfs/dbraw/zinc/08/93/43/521089343.db2.gz XQRURRVDYROTDP-VBHSOAQHSA-N 0 0 385.441 3.135 50 30 GGEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000009531519 521216829 /nfs/dbraw/zinc/21/68/29/521216829.db2.gz LWXFZUXGJARORJ-AOPUEWEHSA-N 0 0 382.368 3.362 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)c1 ZINC000006134322 521317466 /nfs/dbraw/zinc/31/74/66/521317466.db2.gz FBLNYKZTPZEMSH-IBGZPJMESA-N 0 0 396.443 3.095 50 30 GGEARN CCOC(=O)c1[nH]c(C)c(C(C)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C ZINC000013476176 521358421 /nfs/dbraw/zinc/35/84/21/521358421.db2.gz ANFQPMRTQPLNOA-ODLFYWEKSA-N 0 0 389.368 3.461 50 30 GGEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O)N1CCOCC1 ZINC000005219521 534569326 /nfs/dbraw/zinc/56/93/26/534569326.db2.gz ZBQCLSKQCLSIIG-WQRHYEAKSA-N 0 0 396.355 3.042 50 30 GGEARN CCOC(=O)c1nnn(/N=C/c2ccccc2C)c1OCc1ccc(F)cc1 ZINC000001418405 521605817 /nfs/dbraw/zinc/60/58/17/521605817.db2.gz TYBDUSKIOHFINY-WSDLNYQXSA-N 0 0 382.395 3.364 50 30 GGEARN CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Cl)c3Cl)[C@]21C#N ZINC000019857698 521637980 /nfs/dbraw/zinc/63/79/80/521637980.db2.gz JVADAEPYKLFVFA-FVQBIDKESA-N 0 0 379.247 3.208 50 30 GGEARN CCCC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C)c1ccccc1 ZINC000004730283 521658243 /nfs/dbraw/zinc/65/82/43/521658243.db2.gz ICVRNPCWOZPVPG-LFVJCYFKSA-N 0 0 396.495 3.086 50 30 GGEARN CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccccc2)c(OC)c1 ZINC000004207664 521929470 /nfs/dbraw/zinc/92/94/70/521929470.db2.gz ZLKQPOIVCPUZHN-CIAFOILYSA-N 0 0 393.896 3.234 50 30 GGEARN COC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1 ZINC000100279944 521940347 /nfs/dbraw/zinc/94/03/47/521940347.db2.gz STANNINUXFZXMK-JDAKFOBDSA-N 0 0 397.456 3.063 50 30 GGEARN COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1O ZINC000019549389 521987578 /nfs/dbraw/zinc/98/75/78/521987578.db2.gz JTLDDIHGTHJCPV-LPYMAVHISA-N 0 0 389.883 3.215 50 30 GGEARN COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1OC ZINC000022170658 521988521 /nfs/dbraw/zinc/98/85/21/521988521.db2.gz PUDNGGXUGFLNLA-BUVRLJJBSA-N 0 0 397.519 3.481 50 30 GGEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC#N ZINC000020026879 522307927 /nfs/dbraw/zinc/30/79/27/522307927.db2.gz GCFWCLNMMDXQTD-UHFFFAOYSA-N 0 0 378.428 3.299 50 30 GGEARN COC(CN1C(=O)C(=O)C(=C(C)Nc2ccccc2)[C@H]1c1ccccc1)OC ZINC000100248917 522531437 /nfs/dbraw/zinc/53/14/37/522531437.db2.gz MUFWMRTZIIHZJU-RMWKRFJVSA-N 0 0 380.444 3.144 50 30 GGEARN COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C)C1 ZINC000013582900 522631648 /nfs/dbraw/zinc/63/16/48/522631648.db2.gz GIJBBKJVURIRHU-PMPSAXMXSA-N 0 0 382.464 3.051 50 30 GGEARN CCc1nnc(N=NCc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)n1N ZINC000004452422 522757425 /nfs/dbraw/zinc/75/74/25/522757425.db2.gz ZEAWWQSJJLUCIX-ZVBGSRNCSA-N 0 0 380.330 3.159 50 30 GGEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)N(C)C)ccc2C1=O ZINC000012662931 522817667 /nfs/dbraw/zinc/81/76/67/522817667.db2.gz JIKOCLAQITXUPA-OCKHKDLRSA-N 0 0 399.399 3.389 50 30 biogenic GGEARN CC[C@H](Oc1ccccc1)C(=O)ONC(=N)c1ccc(Br)cc1 ZINC000004978292 522889748 /nfs/dbraw/zinc/88/97/48/522889748.db2.gz UNTJDEIRDGTTGY-HNNXBMFYSA-N 0 0 377.238 3.470 50 30 GGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000032575613 523179101 /nfs/dbraw/zinc/17/91/01/523179101.db2.gz BNXODCCGZTVUGY-MTJSOVHGSA-N 0 0 384.461 3.015 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1OC ZINC000102802495 523271523 /nfs/dbraw/zinc/27/15/23/523271523.db2.gz NQJGQJJARUKARA-YDJIHCHBSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(OC)c1 ZINC000103888956 523273641 /nfs/dbraw/zinc/27/36/41/523273641.db2.gz TVWMPRAYAJMOIA-SELCWUDQSA-N 0 0 385.416 3.055 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102928120 523275572 /nfs/dbraw/zinc/27/55/72/523275572.db2.gz YQGKIBYTSKARIW-GHNGSUTGSA-N 0 0 396.399 3.053 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102801183 523275675 /nfs/dbraw/zinc/27/56/75/523275675.db2.gz JGHLXJFMQGLOEF-WOOAAIBNSA-N 0 0 399.418 3.293 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Cl)c1 ZINC000102800212 523275733 /nfs/dbraw/zinc/27/57/33/523275733.db2.gz IEQCXHKUWBBPEP-IBOXJLQUSA-N 0 0 375.808 3.391 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000102930945 523275775 /nfs/dbraw/zinc/27/57/75/523275775.db2.gz ICWHCLWPPRPHNK-YDJIHCHBSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OC)c1 ZINC000004312554 523276590 /nfs/dbraw/zinc/27/65/90/523276590.db2.gz PKCCYDCEBPADJI-SFHVURJKSA-N 0 0 385.416 3.211 50 30 biogenic GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000013004905 523276804 /nfs/dbraw/zinc/27/68/04/523276804.db2.gz MFTVZCVQAFKWCV-IBGZPJMESA-N 0 0 381.428 3.315 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(OC)c1 ZINC000004312555 523278105 /nfs/dbraw/zinc/27/81/05/523278105.db2.gz PKCCYDCEBPADJI-GOSISDBHSA-N 0 0 385.416 3.211 50 30 biogenic GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccnc1 ZINC000006498683 523278666 /nfs/dbraw/zinc/27/86/66/523278666.db2.gz AOHIHRIWDXIRCH-LJQANCHMSA-N 0 0 396.443 3.013 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000013132497 523284221 /nfs/dbraw/zinc/28/42/21/523284221.db2.gz MXWFGSIQMWMCSN-HXUWFJFHSA-N 0 0 394.471 3.367 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)cc1 ZINC000005045125 523285294 /nfs/dbraw/zinc/28/52/94/523285294.db2.gz MVZXRTKKXRLIPJ-QGZVFWFLSA-N 0 0 387.457 3.372 50 30 GGEARN COc1ccc(C(=N)NOC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC ZINC000004682085 523367305 /nfs/dbraw/zinc/36/73/05/523367305.db2.gz YFRBWKXZPVNVHF-UHFFFAOYSA-N 0 0 392.839 3.217 50 30 GGEARN COc1ccc(C(=N)NOC(=O)COc2ccc(Cl)cc2Cl)cc1OC ZINC000004725410 523368262 /nfs/dbraw/zinc/36/82/62/523368262.db2.gz MYXQGFZIWULMAP-UHFFFAOYSA-N 0 0 399.230 3.253 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2)cc1 ZINC000102932733 523376816 /nfs/dbraw/zinc/37/68/16/523376816.db2.gz RAJJDHWBWNZERW-UDOZCRMJSA-N 0 0 393.439 3.296 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1 ZINC000102880066 523377898 /nfs/dbraw/zinc/37/78/98/523377898.db2.gz LVHXLFJZCRSAPA-SELCWUDQSA-N 0 0 387.395 3.112 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccnc2)cc1 ZINC000102649182 523378421 /nfs/dbraw/zinc/37/84/21/523378421.db2.gz XPUWOTQFIMLFCU-WOOAAIBNSA-N 0 0 387.395 3.112 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccs2)cc1 ZINC000102878653 523378464 /nfs/dbraw/zinc/37/84/64/523378464.db2.gz AUMSWUMVHQBOFD-SASZOBLLSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccnc2)cc1 ZINC000017195192 523570165 /nfs/dbraw/zinc/57/01/65/523570165.db2.gz UFTUQQPSXARYHV-IBGZPJMESA-N 0 0 387.395 3.268 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2cccs2)cc1 ZINC000017112284 523572882 /nfs/dbraw/zinc/57/28/82/523572882.db2.gz HVSOPCYPHRJMLA-MRXNPFEDSA-N 0 0 393.424 3.330 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000101348572 523663334 /nfs/dbraw/zinc/66/33/34/523663334.db2.gz ZEPMZIVJWHYAGI-KPCOEVGBSA-N 0 0 382.243 3.249 50 30 GGEARN CN=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000096509945 523670918 /nfs/dbraw/zinc/67/09/18/523670918.db2.gz IATKCDMBPOUTNC-OAHLLOKOSA-N 0 0 375.400 3.237 50 30 GGEARN CN=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000006014726 523671491 /nfs/dbraw/zinc/67/14/91/523671491.db2.gz IATKCDMBPOUTNC-HNNXBMFYSA-N 0 0 375.400 3.237 50 30 GGEARN CN=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018143898 523671852 /nfs/dbraw/zinc/67/18/52/523671852.db2.gz IMCDEVNHOSQKQR-MRXNPFEDSA-N 0 0 387.436 3.107 50 30 GGEARN CN(/N=C/c1ccccc1O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004387655 523770498 /nfs/dbraw/zinc/77/04/98/523770498.db2.gz GBVLITIYOQOMPZ-CJLVFECKSA-N 0 0 395.511 3.028 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1 ZINC000102800072 523788897 /nfs/dbraw/zinc/78/88/97/523788897.db2.gz NLMODBYISCAILE-LFVOPCPISA-N 0 0 381.428 3.072 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1 ZINC000017967444 523792419 /nfs/dbraw/zinc/79/24/19/523792419.db2.gz VXVOCJWHKNVVEU-LJQANCHMSA-N 0 0 396.443 3.094 50 30 GGEARN COCCN1COc2c(C)c3c(cc2C1)C(=O)/C(=C/c1ccccc1OC)O3 ZINC000054333095 523878892 /nfs/dbraw/zinc/87/88/92/523878892.db2.gz HRZNVWXXKUOVGR-ODLFYWEKSA-N 0 0 381.428 3.418 50 30 biogenic GGEARN COc1ccc(CCN[C@H](C#N)c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000019861820 523977837 /nfs/dbraw/zinc/97/78/37/523977837.db2.gz JWPGRCFOKFTUCV-MRXNPFEDSA-N 0 0 386.448 3.127 50 30 GGEARN COc1ccc(CN2C(=O)CS/C2=N/N=C/c2cccc(OC)c2OC)cc1 ZINC000001255288 524019566 /nfs/dbraw/zinc/01/95/66/524019566.db2.gz UNZWXBYGPSZAHE-KYPJYIKXSA-N 0 0 399.472 3.178 50 30 GGEARN Cc1cccc(C(=N)NOC(=O)COc2ccc(C)cc2Br)c1 ZINC000005092891 524151459 /nfs/dbraw/zinc/15/14/59/524151459.db2.gz WLTPWIZHQZFFLK-UHFFFAOYSA-N 0 0 377.238 3.308 50 30 GGEARN COc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000019770319 524744427 /nfs/dbraw/zinc/74/44/27/524744427.db2.gz VRVRAGGWXCIIEL-YCRPNKLZSA-N 0 0 397.471 3.385 50 30 biogenic GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccncc2)no1 ZINC000102888523 525048258 /nfs/dbraw/zinc/04/82/58/525048258.db2.gz VULFMRKAWZWHHI-SELCWUDQSA-N 0 0 375.384 3.313 50 30 GGEARN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cccc2ccccc21 ZINC000005746719 525152345 /nfs/dbraw/zinc/15/23/45/525152345.db2.gz YCHSZXCZPGZHBW-UHFFFAOYSA-N 0 0 393.468 3.311 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102799265 525213033 /nfs/dbraw/zinc/21/30/33/525213033.db2.gz GASNEIZRCURDTR-UYAGBXLBSA-N 0 0 393.439 3.296 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005445703 525224684 /nfs/dbraw/zinc/22/46/84/525224684.db2.gz HWZHNGBFLPUYSJ-AZUAARDMSA-N 0 0 393.439 3.453 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000000625830 525225042 /nfs/dbraw/zinc/22/50/42/525225042.db2.gz MWBHGKYASIJVAS-MAUKXSAKSA-N 0 0 383.400 3.046 50 30 GGEARN COc1ccc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)c(OC)c1OC ZINC000020761143 525237216 /nfs/dbraw/zinc/23/72/16/525237216.db2.gz CKQRSOQZJNBHCN-AWEZNQCLSA-N 0 0 394.379 3.076 50 30 biogenic GGEARN COc1ccc([C@H](C(C)C)N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 ZINC000217987876 525287206 /nfs/dbraw/zinc/28/72/06/525287206.db2.gz TZTJXVQKSSAGDI-FQEVSTJZSA-N 0 0 376.460 3.481 50 30 biogenic GGEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102856738 525383382 /nfs/dbraw/zinc/38/33/82/525383382.db2.gz KFUJLKUSMMLATH-ASBLKLPYSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000000625823 525391817 /nfs/dbraw/zinc/39/18/17/525391817.db2.gz MWBHGKYASIJVAS-YJBOKZPZSA-N 0 0 383.400 3.046 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000004312422 525392148 /nfs/dbraw/zinc/39/21/48/525392148.db2.gz IBZSPRAHQLSTJF-IBGZPJMESA-N 0 0 390.395 3.462 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(O)c3)C2)cc1 ZINC000017028785 525399187 /nfs/dbraw/zinc/39/91/87/525399187.db2.gz QGFWBFHXPDTXPW-QVKFZJNVSA-N 0 0 388.427 3.408 50 30 GGEARN COc1ccc([C@H]2[C@@H](C(=O)Nc3nc[nH]n3)c3ccccc3C(=O)N2C)cc1 ZINC000095473710 525433192 /nfs/dbraw/zinc/43/31/92/525433192.db2.gz KVKUPSFVEKYNQJ-IRXDYDNUSA-N 0 0 377.404 3.012 50 30 GGEARN COc1ccc([N+](=O)[O-])cc1N=NCCCCN1C(=O)c2ccccc2C1=O ZINC000004013284 525465577 /nfs/dbraw/zinc/46/55/77/525465577.db2.gz KBTUGQBLHVSTPV-KEBDBYFISA-N 0 0 382.376 3.078 50 30 GGEARN Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)[C@@H](O)c2ccccc2)cc1 ZINC000025781605 525513589 /nfs/dbraw/zinc/51/35/89/525513589.db2.gz VMIVBOXDOYFORI-MRJHHRETSA-N 0 0 380.469 3.411 50 30 GGEARN COc1cccc(-c2n[nH]c3c2CN(Cc2cc(C#CCO)cs2)CC3)c1 ZINC000020905462 525720149 /nfs/dbraw/zinc/72/01/49/525720149.db2.gz QLIGBZQDBCFIHB-UHFFFAOYSA-N 0 0 379.485 3.049 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)c1 ZINC000102516802 525757834 /nfs/dbraw/zinc/75/78/34/525757834.db2.gz MLSFESWZALIOAE-WOOAAIBNSA-N 0 0 390.395 3.305 50 30 GGEARN COc1cccc(/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1OC ZINC000032654859 525775203 /nfs/dbraw/zinc/77/52/03/525775203.db2.gz YSXDGKVUMOPKAG-MOSHPQCFSA-N 0 0 376.478 3.314 50 30 GGEARN COc1cccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)c1O ZINC000009359214 525775658 /nfs/dbraw/zinc/77/56/58/525775658.db2.gz ZNEPRWXFAISFCH-RGVLZGJSSA-N 0 0 392.444 3.220 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102935196 525945252 /nfs/dbraw/zinc/94/52/52/525945252.db2.gz RPSAILNKOUXLKL-YDJIHCHBSA-N 0 0 385.423 3.407 50 30 GGEARN COc1cccc(NC(=S)NC(=N)Nc2nc(C)c3ccc(C)cc3n2)c1 ZINC000017195849 526205952 /nfs/dbraw/zinc/20/59/52/526205952.db2.gz POTAWZGRMPCZMD-UHFFFAOYSA-N 0 0 380.477 3.188 50 30 GGEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)s1 ZINC000102802850 526354899 /nfs/dbraw/zinc/35/48/99/526354899.db2.gz QHNZWSSIOWWGPH-IBOXJLQUSA-N 0 0 377.425 3.473 50 30 GGEARN O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Cl)c1 ZINC000001392839 526432856 /nfs/dbraw/zinc/43/28/56/526432856.db2.gz AAWBXGNTXHZXDQ-UHFFFAOYSA-N 0 0 392.864 3.338 50 30 GGEARN N#CCCN1CC[NH+]([C@@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000020719900 526461031 /nfs/dbraw/zinc/46/10/31/526461031.db2.gz BELIAYVNPMLCOJ-JOCHJYFZSA-N 0 0 388.471 3.492 50 30 GGEARN N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCC1 ZINC000002269082 526491135 /nfs/dbraw/zinc/49/11/35/526491135.db2.gz FUVYAXJVGKXUDA-GOSISDBHSA-N 0 0 385.471 3.196 50 30 GGEARN N#Cc1cc2c(nc1SC[C@H](O)C[S@@](=O)Cc1ccccc1)CCCC2 ZINC000005427623 526581626 /nfs/dbraw/zinc/58/16/26/526581626.db2.gz JPSZIRJWBPXYBY-HFJWLAOPSA-N 0 0 386.542 3.234 50 30 GGEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)s1 ZINC000102740958 526688720 /nfs/dbraw/zinc/68/87/20/526688720.db2.gz SFVKMJYGPDPGSD-IBOXJLQUSA-N 0 0 395.440 3.370 50 30 GGEARN N=C(NOC(=O)CCCOc1ccccc1)c1ccc(Br)cc1 ZINC000005061196 526807073 /nfs/dbraw/zinc/80/70/73/526807073.db2.gz MVMFQSOIEXVSED-UHFFFAOYSA-N 0 0 377.238 3.472 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(O)c1 ZINC000009353557 526833057 /nfs/dbraw/zinc/83/30/57/526833057.db2.gz ROFOTIQTFMZJAF-RHSMWYFYSA-N 0 0 385.441 3.211 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1 ZINC000097967094 526834415 /nfs/dbraw/zinc/83/44/15/526834415.db2.gz KPQPCBUXDKULRJ-KRWDZBQOSA-N 0 0 394.456 3.008 50 30 GGEARN O=C1C(=NN=c2[nH]ccs2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 ZINC000100005694 526948506 /nfs/dbraw/zinc/94/85/06/526948506.db2.gz BMTKJWXDAVWSPV-CAPFRKAQSA-N 0 0 392.400 3.270 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000102880278 526953996 /nfs/dbraw/zinc/95/39/96/526953996.db2.gz ZOVPLRSTXLETKT-DPGTYXLWSA-N 0 0 381.403 3.426 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(O)c1 ZINC000102645316 526954031 /nfs/dbraw/zinc/95/40/31/526954031.db2.gz IWMNRIYNAIEGAG-DLBSFMOSSA-N 0 0 385.441 3.054 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(O)cc1 ZINC000102859403 526954447 /nfs/dbraw/zinc/95/44/47/526954447.db2.gz DAKZQLQYRWRESW-SQUHQTGPSA-N 0 0 385.441 3.054 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(F)c1)c1ccccc1 ZINC000102880271 526954569 /nfs/dbraw/zinc/95/45/69/526954569.db2.gz ZOVPLRSTXLETKT-ISYIFQNYSA-N 0 0 381.403 3.426 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc(F)cc1 ZINC000102925924 526954883 /nfs/dbraw/zinc/95/48/83/526954883.db2.gz YHOYDSFJXFNUEL-LFVOPCPISA-N 0 0 389.386 3.238 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000102925927 526955097 /nfs/dbraw/zinc/95/50/97/526955097.db2.gz YHOYDSFJXFNUEL-WOOAAIBNSA-N 0 0 389.386 3.238 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000102802954 526955334 /nfs/dbraw/zinc/95/53/34/526955334.db2.gz NESPSMRASRXLFT-HVESIFNPSA-N 0 0 377.425 3.160 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000102934775 526955661 /nfs/dbraw/zinc/95/56/61/526955661.db2.gz JSFYRPVCRIOLJS-BCHZJAEDSA-N 0 0 381.403 3.426 50 30 GGEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccncc3)C12 ZINC000018198890 526969374 /nfs/dbraw/zinc/96/93/74/526969374.db2.gz JIEBUYZANCZJSB-SFHVURJKSA-N 0 0 390.472 3.382 50 30 GGEARN C=CCC(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2OC)CC1 ZINC000012748710 526985280 /nfs/dbraw/zinc/98/52/80/526985280.db2.gz SCENDSUHMLJHCA-UHFFFAOYSA-N 0 0 383.452 3.275 50 30 GGEARN CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3C(=O)C[C@@]4(C)C(C(C)=O)=CC[C@H]4C3=CC(=O)[C@H]2C1 ZINC000254590275 527116676 /nfs/dbraw/zinc/11/66/76/527116676.db2.gz XQFUUGSFSPEIRU-AUTJTZHVSA-N 0 0 384.472 3.364 50 30 GGEARN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1N=Cc1ccc(Cl)cc1Cl ZINC000013725496 527137938 /nfs/dbraw/zinc/13/79/38/527137938.db2.gz QOVXIRNLTZZMIF-GZIVZEMBSA-N 0 0 386.242 3.416 50 30 GGEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1)c1ccccc1Cl ZINC000035982186 527252939 /nfs/dbraw/zinc/25/29/39/527252939.db2.gz NBCAHHFDDDEPOI-UHFFFAOYSA-N 0 0 377.853 3.063 50 30 GGEARN C=CCn1c(=O)c2nc(C(=O)NC3CCC3)cn2cc1-c1ccccc1Cl ZINC000072476681 527286779 /nfs/dbraw/zinc/28/67/79/527286779.db2.gz XDYLIZZHPHXTJQ-UHFFFAOYSA-N 0 0 382.851 3.285 50 30 GGEARN O=S1(=O)OC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100210173 527316907 /nfs/dbraw/zinc/31/69/07/527316907.db2.gz SIWFNBUDPFBKPU-SCSAIBSYSA-N 0 0 380.106 3.073 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cnccn1 ZINC000002403646 527336730 /nfs/dbraw/zinc/33/67/30/527336730.db2.gz NVFQSDBOPXRTSP-UHFFFAOYSA-N 0 0 384.440 3.099 50 30 GGEARN O=C(Nc1cccc(F)c1)[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000100129421 527352085 /nfs/dbraw/zinc/35/20/85/527352085.db2.gz BMAOIVYHTJEGMJ-PBHICJAKSA-N 0 0 378.403 3.301 50 30 GGEARN O=C(Nc1cccc(F)c1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000100129417 527352155 /nfs/dbraw/zinc/35/21/55/527352155.db2.gz BMAOIVYHTJEGMJ-WMLDXEAASA-N 0 0 378.403 3.301 50 30 GGEARN O=C(Nc1nc[nH]n1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000033355101 527585920 /nfs/dbraw/zinc/58/59/20/527585920.db2.gz OKZOHKDIUPHPRZ-BYPYZUCNSA-N 0 0 396.116 3.428 50 30 GGEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000100914356 527639756 /nfs/dbraw/zinc/63/97/56/527639756.db2.gz BZBWWQBYPXQVLI-AQKVLALTSA-N 0 0 387.395 3.248 50 30 GGEARN O=C(/C=C/c1cn(C[C@H](O)CN2CCOCC2)c2ccccc12)c1cccs1 ZINC000019901308 527646079 /nfs/dbraw/zinc/64/60/79/527646079.db2.gz KNSVPMPQEKEHRK-LKGOPFMKSA-N 0 0 396.512 3.292 50 30 GGEARN Cc1nn(CC(=N)NOC(=O)c2ccc(Cl)cc2)c(C)c1Br ZINC000036612102 527700903 /nfs/dbraw/zinc/70/09/03/527700903.db2.gz JJFJCQQISJPMAV-UHFFFAOYSA-N 0 0 385.649 3.045 50 30 GGEARN CCOc1cc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)ccc1O ZINC000009483816 528333697 /nfs/dbraw/zinc/33/36/97/528333697.db2.gz NPGBVOQBCJDFFM-RNODOKPDSA-N 0 0 392.415 3.391 50 30 GGEARN CC1(C)Cc2c(C#N)c(OCc3ccc(F)cc3)nc(N3CCOCC3)c2CO1 ZINC000071279312 534944371 /nfs/dbraw/zinc/94/43/71/534944371.db2.gz FMWYCLVIKICSLZ-UHFFFAOYSA-N 0 0 397.450 3.359 50 30 GGEARN CC(C)Oc1ccc(C(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@H]2C)cc1 ZINC000082097016 534976247 /nfs/dbraw/zinc/97/62/47/534976247.db2.gz DUIQDTLRYSDMHO-MRXNPFEDSA-N 0 0 377.444 3.223 50 30 GGEARN C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]12 ZINC000225452336 560043498 /nfs/dbraw/zinc/04/34/98/560043498.db2.gz XHBHYMSLBWDFRZ-ZLKDORHNSA-N 0 0 378.465 3.352 50 30 biogenic,in-vitro GGEARN C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000000985945 564182046 /nfs/dbraw/zinc/18/20/46/564182046.db2.gz OGIZGPKPJLQQCV-NSHDSACASA-N 0 0 378.519 3.424 50 30 GGEARN Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)c1Cl ZINC000001003217 564182113 /nfs/dbraw/zinc/18/21/13/564182113.db2.gz HWGPNYSVJMWIQE-UHFFFAOYSA-N 0 0 393.925 3.321 50 30 GGEARN N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000001048807 564182199 /nfs/dbraw/zinc/18/21/99/564182199.db2.gz AFYQTEGTIKVTQA-UHFFFAOYSA-N 0 0 378.837 3.025 50 30 GGEARN O=S(=O)(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccc1 ZINC000001193019 564184809 /nfs/dbraw/zinc/18/48/09/564184809.db2.gz SNOHXGPDAIFWMU-VCHYOVAHSA-N 0 0 378.251 3.243 50 30 GGEARN C#CCN1c2ccc(Br)cc2[C@@](O)(c2c(C)[nH]c3ccccc32)C1=O ZINC000002238111 564186846 /nfs/dbraw/zinc/18/68/46/564186846.db2.gz VJVGSDNUUPNFEE-HXUWFJFHSA-N 0 0 395.256 3.455 50 30 GGEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccco2)c2cc(Br)ccc21 ZINC000002493110 564187500 /nfs/dbraw/zinc/18/75/00/564187500.db2.gz KWGRTYBNLJVQDY-KRWDZBQOSA-N 0 0 376.206 3.035 50 30 GGEARN C=CCSc1nc2ccc(I)cc2c(=O)n1CC=C ZINC000002338717 564187755 /nfs/dbraw/zinc/18/77/55/564187755.db2.gz UUJAHUBIJQZHEF-UHFFFAOYSA-N 0 0 384.242 3.465 50 30 GGEARN Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(N)=S ZINC000002532208 564188715 /nfs/dbraw/zinc/18/87/15/564188715.db2.gz LVFXWXPTNLOEFU-DJKKODMXSA-N 0 0 392.278 3.144 50 30 GGEARN N#CCNC(=O)c1nn2c(nc(-c3cccs3)cc2C(F)(F)F)c1Cl ZINC000002737912 564189845 /nfs/dbraw/zinc/18/98/45/564189845.db2.gz SELVHXRFFBPOQZ-UHFFFAOYSA-N 0 0 385.758 3.383 50 30 GGEARN C=CCNC(=O)CSc1nnc(-c2cc(Br)cs2)n1CC ZINC000002791215 564190229 /nfs/dbraw/zinc/19/02/29/564190229.db2.gz MIXVYMFYDQVCGH-UHFFFAOYSA-N 0 0 387.328 3.183 50 30 GGEARN Cn1nc(C(=O)Nc2sccc2C#N)c(Br)c1C(F)(F)F ZINC000002780158 564190358 /nfs/dbraw/zinc/19/03/58/564190358.db2.gz KOVCBEAFELAJHG-UHFFFAOYSA-N 0 0 379.161 3.387 50 30 GGEARN CCOC(=O)c1c(C)n(-c2ccccc2)c2c1C(=O)C(=O)C(Br)=C2 ZINC000002942427 564192668 /nfs/dbraw/zinc/19/26/68/564192668.db2.gz CXDDTFZDTWPAGD-UHFFFAOYSA-N 0 0 388.217 3.464 50 30 GGEARN C=CCOc1ccc(Br)cc1/C=C1\SC(NC(C)=O)=NC1=O ZINC000004551382 564204365 /nfs/dbraw/zinc/20/43/65/564204365.db2.gz NPVCRLBFQHAHPM-JYRVWZFOSA-N 0 0 381.251 3.120 50 30 GGEARN Cc1ccc(OCC(=O)ONC(=N)Cc2cccs2)c(Br)c1 ZINC000004723219 564206423 /nfs/dbraw/zinc/20/64/23/564206423.db2.gz GMVPUFPJJUZMFX-UHFFFAOYSA-N 0 0 383.267 3.256 50 30 GGEARN C=CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1 ZINC000004755729 564206509 /nfs/dbraw/zinc/20/65/09/564206509.db2.gz QOYDFXZBABMAED-RVDMUPIBSA-N 0 0 375.222 3.115 50 30 GGEARN COc1cc(C#N)cc(Br)c1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004828273 564207269 /nfs/dbraw/zinc/20/72/69/564207269.db2.gz HPERVTDEXKUECV-UHFFFAOYSA-N 0 0 377.150 3.457 50 30 GGEARN C=CCN1C(=O)/C(=C2\c3cc(Br)ccc3N(C)C2=O)SC1=S ZINC000004825134 564207283 /nfs/dbraw/zinc/20/72/83/564207283.db2.gz TZVGTUALNAVNKU-QXMHVHEDSA-N 0 0 395.303 3.183 50 30 GGEARN C=CCN(c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)S(C)(=O)=O ZINC000004816404 564207448 /nfs/dbraw/zinc/20/74/48/564207448.db2.gz IGXSEEFPZYNLAY-UHFFFAOYSA-N 0 0 378.881 3.222 50 30 GGEARN C=CCOc1ccc(Br)cc1C=C1NC(=S)N(C(C)=O)C1=O ZINC000004844542 564208485 /nfs/dbraw/zinc/20/84/85/564208485.db2.gz SXNKSINMPVIEDY-WQLSENKSSA-N 0 0 381.251 3.029 50 30 GGEARN COCc1cc(C)n(CC(=O)Nc2c(Cl)cccc2Cl)c(=O)c1C#N ZINC000005001090 564210477 /nfs/dbraw/zinc/21/04/77/564210477.db2.gz 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/nfs/dbraw/zinc/27/84/15/564278415.db2.gz QKIOQYWKFQOVQZ-WQLSENKSSA-N 0 0 382.235 3.136 50 30 GGEARN N#Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cs1 ZINC000016651318 564295248 /nfs/dbraw/zinc/29/52/48/564295248.db2.gz LVOPVNKSRPOWHJ-UHFFFAOYSA-N 0 0 375.475 3.047 50 30 GGEARN Cc1ccc(S(=O)(=O)/N=C(\c2ccc(Cl)cc2)N2CCOCC2)cc1 ZINC000017885384 564299393 /nfs/dbraw/zinc/29/93/93/564299393.db2.gz KKMSCSQLMCFHMI-CZIZESTLSA-N 0 0 378.881 3.116 50 30 GGEARN C=CCS[C@]1(Br)NC(C)(C)C[C@]2(C)OC(=O)[C@H](C(C)C)N21 ZINC000019324874 564302905 /nfs/dbraw/zinc/30/29/05/564302905.db2.gz MLMCNDZVLTUDMQ-TUKIKUTGSA-N 0 0 377.348 3.283 50 30 GGEARN C=CCS[C@]1(Br)NC(C)(C)C[C@@]2(C)OC(=O)[C@H](C(C)C)N21 ZINC000019324880 564303419 /nfs/dbraw/zinc/30/34/19/564303419.db2.gz MLMCNDZVLTUDMQ-NILFDRSVSA-N 0 0 377.348 3.283 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2Cl)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000020118421 564304997 /nfs/dbraw/zinc/30/49/97/564304997.db2.gz FKIMKYWQWPYOFX-AWEZNQCLSA-N 0 0 380.897 3.479 50 30 GGEARN Cc1cc(C)c(C#N)c(OCC(=O)N2CCc3cc(Br)ccc32)n1 ZINC000096248313 564901289 /nfs/dbraw/zinc/90/12/89/564901289.db2.gz QYRSSNIHQJTDDR-UHFFFAOYSA-N 0 0 386.249 3.301 50 30 GGEARN O=C(Cc1nc2ccc([N+](=O)[O-])cc2oc1=O)c1ccc(Br)cc1 ZINC000100476735 564914861 /nfs/dbraw/zinc/91/48/61/564914861.db2.gz UGFQUEUVUMYSST-MDWZMJQESA-N 0 0 389.161 3.455 50 30 GGEARN Cc1cc(Br)c(-c2ccc(CN=Nc3nncn3N)o2)cc1C ZINC000239203201 565982542 /nfs/dbraw/zinc/98/25/42/565982542.db2.gz RYEYWEZPHOOBQC-UHFFFAOYSA-N 0 0 375.230 3.077 50 30 GGEARN NC(=S)C(=NNc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCCC1 ZINC000252599690 566116034 /nfs/dbraw/zinc/11/60/34/566116034.db2.gz DKAPAMDWAJRRKP-UHFFFAOYSA-N 0 0 378.807 3.035 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000000628421 570211423 /nfs/dbraw/zinc/21/14/23/570211423.db2.gz VEPFEJSHJIBGSU-IBGZPJMESA-N 0 0 385.460 3.481 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)cc(OC)c1 ZINC000000629563 570211656 /nfs/dbraw/zinc/21/16/56/570211656.db2.gz AXSAUXDUQRGLPC-IBGZPJMESA-N 0 0 385.460 3.481 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)cc(OC)c1 ZINC000000629558 570211794 /nfs/dbraw/zinc/21/17/94/570211794.db2.gz AXSAUXDUQRGLPC-LJQANCHMSA-N 0 0 385.460 3.481 50 30 GGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 ZINC000019760728 570216629 /nfs/dbraw/zinc/21/66/29/570216629.db2.gz SVNIIIGSTSAGCX-JXFKEZNVSA-N 0 0 383.444 3.082 50 30 GGEARN COc1ccc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c1 ZINC000085409065 570225796 /nfs/dbraw/zinc/22/57/96/570225796.db2.gz IWGBJRKZJCEANA-KRWDZBQOSA-N 0 0 390.399 3.126 50 30 GGEARN Cc1c(NC(=S)NN=Cc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000001469680 570233245 /nfs/dbraw/zinc/23/32/45/570233245.db2.gz WDRWCEPYLXLKKU-CIAFOILYSA-N 0 0 399.907 3.458 50 30 GGEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1 ZINC000011936189 570234675 /nfs/dbraw/zinc/23/46/75/570234675.db2.gz MDCMEJRLKZTURI-GDBMZVCRSA-N 0 0 381.432 3.453 50 30 GGEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)c1 ZINC000006078119 570235024 /nfs/dbraw/zinc/23/50/24/570235024.db2.gz WOBMDUMNFVGNKY-LJQANCHMSA-N 0 0 396.443 3.095 50 30 GGEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000012406137 570237059 /nfs/dbraw/zinc/23/70/59/570237059.db2.gz XMEFFDOBQFGVAR-SFHVURJKSA-N 0 0 380.444 3.413 50 30 GGEARN C=CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000013687716 570241905 /nfs/dbraw/zinc/24/19/05/570241905.db2.gz YUNMOUZCHJANDM-UHFFFAOYSA-N 0 0 388.401 3.137 50 30 GGEARN C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1O ZINC000016195021 570249344 /nfs/dbraw/zinc/24/93/44/570249344.db2.gz GEEMTURDLZTACP-LICLKQGHSA-N 0 0 382.391 3.361 50 30 GGEARN C=CCOc1ccc([C@@H]2NC(=S)N=C(C)C2C(=O)OCC(C)C)cc1OC ZINC000016734318 570249775 /nfs/dbraw/zinc/24/97/75/570249775.db2.gz ZYOPPADEROWLBX-SFHVURJKSA-N 0 0 390.505 3.252 50 30 GGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)N1CCc2ccccc21 ZINC000000784863 570250503 /nfs/dbraw/zinc/25/05/03/570250503.db2.gz LPJQFNGCVGWQRR-UHFFFAOYSA-N 0 0 377.469 3.264 50 30 GGEARN C=C(C)Cn1c(SCc2cccc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000000631562 570250555 /nfs/dbraw/zinc/25/05/55/570250555.db2.gz AQERLBABHRLVJG-UHFFFAOYSA-N 0 0 392.484 3.445 50 30 GGEARN C=CCn1c(=O)c2c(nc1NNC(=S)Nc1ccccc1)sc1c2CCC1 ZINC000001019186 570251143 /nfs/dbraw/zinc/25/11/43/570251143.db2.gz OTSMQHNFIDONID-UHFFFAOYSA-N 0 0 397.529 3.446 50 30 GGEARN C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000001164732 570251293 /nfs/dbraw/zinc/25/12/93/570251293.db2.gz VPKSHNOYVDWCME-WOJGMQOQSA-N 0 0 378.428 3.491 50 30 GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1 ZINC000001004076 570251419 /nfs/dbraw/zinc/25/14/19/570251419.db2.gz ZNAQXYVOWIYWCG-UHFFFAOYSA-N 0 0 386.473 3.310 50 30 GGEARN C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 ZINC000001129170 570251740 /nfs/dbraw/zinc/25/17/40/570251740.db2.gz VOWAPORXSKMQNS-LBPRGKRZSA-N 0 0 394.518 3.006 50 30 GGEARN CC(=O)/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)S1 ZINC000001201363 570257551 /nfs/dbraw/zinc/25/75/51/570257551.db2.gz YCSINBDUZCISEJ-ZDLGFXPLSA-N 0 0 396.472 3.159 50 30 GGEARN COc1ccc(C[N@@H+]2CCN(CC#Cc3ccccc3)C[C@H]2CCO)c(C)c1C ZINC000104453091 570258454 /nfs/dbraw/zinc/25/84/54/570258454.db2.gz AVKLNWNUJIMKNP-XMMPIXPASA-N 0 0 392.543 3.232 50 30 GGEARN COc1ccccc1N1C(=O)C[C@H](SC(=NC#N)Nc2ccccc2)C1=O ZINC000113480719 570268545 /nfs/dbraw/zinc/26/85/45/570268545.db2.gz PFPKIJHOWPHRTB-INIZCTEOSA-N 0 0 380.429 3.009 50 30 GGEARN C(=CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Cc1ccco1 ZINC000001885799 570269613 /nfs/dbraw/zinc/26/96/13/570269613.db2.gz ZJWIWKFXVUPVGK-VCCUMRARSA-N 0 0 391.435 3.156 50 30 GGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(N(C)C)cc1 ZINC000019794735 570282720 /nfs/dbraw/zinc/28/27/20/570282720.db2.gz HEOZIWLUGOWCQN-UHFFFAOYSA-N 0 0 396.487 3.446 50 30 GGEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1 ZINC000020363467 570283239 /nfs/dbraw/zinc/28/32/39/570283239.db2.gz PWFXRYLLNSKHGR-RMKNXTFCSA-N 0 0 394.540 3.342 50 30 GGEARN COc1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000002597709 570291931 /nfs/dbraw/zinc/29/19/31/570291931.db2.gz DMIIXLSDFKNOKK-YBFXNURJSA-N 0 0 375.450 3.042 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 ZINC000002784238 570301849 /nfs/dbraw/zinc/30/18/49/570301849.db2.gz SMBJUEPNVGWKLG-GOSISDBHSA-N 0 0 375.852 3.498 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002801357 570303047 /nfs/dbraw/zinc/30/30/47/570303047.db2.gz AFCLNVXHMOAGAN-HXUWFJFHSA-N 0 0 381.428 3.309 50 30 GGEARN CCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCC ZINC000002981990 570322212 /nfs/dbraw/zinc/32/22/12/570322212.db2.gz JDHQYYHSEZGBTJ-XSFVSMFZSA-N 0 0 376.478 3.495 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC ZINC000003094436 570327917 /nfs/dbraw/zinc/32/79/17/570327917.db2.gz GXEIGFRSVLDLKP-FQEVSTJZSA-N 0 0 399.487 3.489 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1F ZINC000000809346 570348530 /nfs/dbraw/zinc/34/85/30/570348530.db2.gz YUNQXILFSVYMCG-OAHLLOKOSA-N 0 0 377.387 3.455 50 30 GGEARN CCc1c(C)sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1C#N ZINC000000815195 570355712 /nfs/dbraw/zinc/35/57/12/570355712.db2.gz YMEOZKQAJDLKHI-UHFFFAOYSA-N 0 0 376.392 3.427 50 30 GGEARN Cc1ccc(S(=O)(=O)OCC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000219415170 570359757 /nfs/dbraw/zinc/35/97/57/570359757.db2.gz HKMFAEFQVYMUMS-UHFFFAOYSA-N 0 0 394.493 3.241 50 30 GGEARN O=[N+]([O-])c1ccc2c(ccc(O)c2/C=N/NC(=S)NCc2ccccc2)c1 ZINC000006282152 570360979 /nfs/dbraw/zinc/36/09/79/570360979.db2.gz YANASLKZYICASQ-CIAFOILYSA-N 0 0 380.429 3.452 50 30 GGEARN CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OC(C)=O ZINC000000814123 570365895 /nfs/dbraw/zinc/36/58/95/570365895.db2.gz NLHXJCDKEFNXRZ-NRFANRHFSA-N 0 0 394.427 3.365 50 30 GGEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1 ZINC000006303822 570367738 /nfs/dbraw/zinc/36/77/38/570367738.db2.gz KGWYQCALRXEALD-SFQUDFHCSA-N 0 0 379.416 3.070 50 30 GGEARN COc1ccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000012348524 570369081 /nfs/dbraw/zinc/36/90/81/570369081.db2.gz MMUHEKIIUVJNPQ-CQSZACIVSA-N 0 0 399.447 3.342 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1 ZINC000012970086 570374586 /nfs/dbraw/zinc/37/45/86/570374586.db2.gz LJPAAMDCMGVRMC-GOSISDBHSA-N 0 0 387.395 3.268 50 30 GGEARN COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc1 ZINC000004524047 570381652 /nfs/dbraw/zinc/38/16/52/570381652.db2.gz GNHYZIFVLQLHEK-GZTJUZNOSA-N 0 0 398.440 3.139 50 30 GGEARN C#CC(C)(C)NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 ZINC000002902703 570390920 /nfs/dbraw/zinc/39/09/20/570390920.db2.gz BMLBUYHVHRUTQH-UHFFFAOYSA-N 0 0 384.501 3.027 50 30 GGEARN O=C(Cn1cc(/C=N/OCc2ccccc2)c2ccccc21)N1CCOCC1 ZINC000004712304 570397204 /nfs/dbraw/zinc/39/72/04/570397204.db2.gz HAAYVGPGZVCYEL-OEAKJJBVSA-N 0 0 377.444 3.051 50 30 GGEARN CN=C(Nc1ccccc1OC)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000004749016 570402500 /nfs/dbraw/zinc/40/25/00/570402500.db2.gz KCRYKOFNLWQNSA-MRXNPFEDSA-N 0 0 387.436 3.107 50 30 GGEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000005069903 570410888 /nfs/dbraw/zinc/41/08/88/570410888.db2.gz NLGUWFXQBPUYAE-LHPMDEHHSA-N 0 0 398.444 3.457 50 30 GGEARN NC(=O)c1ccccc1OCC#CCNC(=O)Nc1ccccc1C(F)(F)F ZINC000090743928 570414613 /nfs/dbraw/zinc/41/46/13/570414613.db2.gz FEILORZLDAMYLO-UHFFFAOYSA-N 0 0 391.349 3.008 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000004908337 570417045 /nfs/dbraw/zinc/41/70/45/570417045.db2.gz LBQZGPRPUAXAJQ-MRXNPFEDSA-N 0 0 375.783 3.050 50 30 GGEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(C)c(C)c3)no2)c1=O ZINC000038652747 570433421 /nfs/dbraw/zinc/43/34/21/570433421.db2.gz AMOXSJKDCHPGBO-UHFFFAOYSA-N 0 0 388.427 3.064 50 30 GGEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)cc2)c2ccccc21 ZINC000001889188 570438971 /nfs/dbraw/zinc/43/89/71/570438971.db2.gz CGVMXQHMNSHGRA-ZCXUNETKSA-N 0 0 396.830 3.393 50 30 GGEARN C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000035793633 570449183 /nfs/dbraw/zinc/44/91/83/570449183.db2.gz JNGVJMBLXIUVRD-GOSISDBHSA-N 0 0 389.333 3.217 50 30 in-vitro GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000006238825 570473526 /nfs/dbraw/zinc/47/35/26/570473526.db2.gz HHYIYTUOPBRSDI-LJQANCHMSA-N 0 0 397.427 3.016 50 30 GGEARN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 ZINC000002386112 570478981 /nfs/dbraw/zinc/47/89/81/570478981.db2.gz JGIGZTAAWPLQIT-INIZCTEOSA-N 0 0 382.464 3.053 50 30 GGEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000005205054 570507342 /nfs/dbraw/zinc/50/73/42/570507342.db2.gz NCJMZROTOYPMFB-GPASRXLFSA-N 0 0 394.562 3.458 50 30 GGEARN COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(F)cc2)cc1OC ZINC000000902842 570514782 /nfs/dbraw/zinc/51/47/82/570514782.db2.gz WZBNOOUMTRROPN-HXUWFJFHSA-N 0 0 399.418 3.370 50 30 GGEARN Cc1nn(C)cc1[C@H]1C(C(=O)c2cccs2)C(C(F)(F)F)=Nc2ncnn21 ZINC000002806376 570517791 /nfs/dbraw/zinc/51/77/91/570517791.db2.gz HXVVLROIGHEFFP-LBPRGKRZSA-N 0 0 394.382 3.096 50 30 GGEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000005271096 570547071 /nfs/dbraw/zinc/54/70/71/570547071.db2.gz KYSRLDWLRLKZNG-CMQBPOAVSA-N 0 0 392.546 3.258 50 30 GGEARN O=C(C[n+]1[n-]n(-c2ccccc2)c(=O)c1C(=O)Nc1ccccc1)c1ccccc1 ZINC000005274771 570547921 /nfs/dbraw/zinc/54/79/21/570547921.db2.gz BAAVXWRILLDADG-UHFFFAOYSA-O 0 0 399.430 3.001 50 30 GGEARN COc1cccc([C@H]2C3C(=O)C[C@H](c4ccccc4O)CC3=Nc3ncnn32)c1 ZINC000005324908 570553951 /nfs/dbraw/zinc/55/39/51/570553951.db2.gz RSKDRTRGLQSHKV-SZNDQCEHSA-N 0 0 388.427 3.408 50 30 GGEARN CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCOCC1 ZINC000009483273 570558836 /nfs/dbraw/zinc/55/88/36/570558836.db2.gz SLRDLNYTTSQVFI-GOSISDBHSA-N 0 0 397.519 3.199 50 30 GGEARN CC1(C)CC(=O)C=C(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)O1 ZINC000011819153 570585467 /nfs/dbraw/zinc/58/54/67/570585467.db2.gz RSFSJHBIZHLPQE-UHFFFAOYSA-N 0 0 385.851 3.267 50 30 GGEARN COc1ccc(Nc2nc(C)nc(Nc3ccc(OC)cc3)c2[N+](=O)[O-])cc1 ZINC000006782745 570590126 /nfs/dbraw/zinc/59/01/26/570590126.db2.gz LRGFEAWSUMPIQF-UHFFFAOYSA-N 0 0 381.392 3.131 50 30 GGEARN C=CCOc1ccc(-c2nonc2NC(=O)COc2ccc(OC)cc2)cc1 ZINC000012389275 570638976 /nfs/dbraw/zinc/63/89/76/570638976.db2.gz UINLZRIPGYBYKY-UHFFFAOYSA-N 0 0 381.388 3.328 50 30 GGEARN C=C(C)COc1ccc(NC(=O)N2CCC(C(=O)N[C@@H](C)COC)CC2)cc1 ZINC000299797435 570654324 /nfs/dbraw/zinc/65/43/24/570654324.db2.gz AOXGCWVFIMGVKK-INIZCTEOSA-N 0 0 389.496 3.037 50 30 GGEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@H]2C(=O)NCc2cccs2)CC1 ZINC000299784846 570654368 /nfs/dbraw/zinc/65/43/68/570654368.db2.gz IFRCTTIYPNLKIS-IBGZPJMESA-N 0 0 378.497 3.045 50 30 GGEARN C=C(C)CN(CC)C(=O)c1cccc(-c2c[nH]c(C(=O)N3CCOCC3)c2)c1 ZINC000299801111 570655816 /nfs/dbraw/zinc/65/58/16/570655816.db2.gz WBESIYXEBXOYMY-UHFFFAOYSA-N 0 0 381.476 3.192 50 30 GGEARN N#Cc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)c1 ZINC000169754122 570660667 /nfs/dbraw/zinc/66/06/67/570660667.db2.gz IDAHFAFVHJQPNM-SFHVURJKSA-N 0 0 375.407 3.096 50 30 GGEARN N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2 ZINC000000854046 570662612 /nfs/dbraw/zinc/66/26/12/570662612.db2.gz SJQZJGBNMVTESZ-UHFFFAOYSA-N 0 0 379.441 3.123 50 30 GGEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000000852713 570663275 /nfs/dbraw/zinc/66/32/75/570663275.db2.gz IODAQPOKPQCAQF-LQDNNDEMSA-N 0 0 379.415 3.436 50 30 GGEARN CC(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)CC1 ZINC000012419023 570671193 /nfs/dbraw/zinc/67/11/93/570671193.db2.gz DNKAVRPDMUQLNY-UHFFFAOYSA-N 0 0 392.415 3.054 50 30 GGEARN CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N ZINC000012421063 570672609 /nfs/dbraw/zinc/67/26/09/570672609.db2.gz HPDLTYANKWVGKZ-UHFFFAOYSA-N 0 0 388.493 3.456 50 30 GGEARN CNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N ZINC000012421288 570672772 /nfs/dbraw/zinc/67/27/72/570672772.db2.gz WAFSHBHOLYHKOG-UHFFFAOYSA-N 0 0 394.456 3.002 50 30 GGEARN Cc1c(C)n(-c2cccnc2)c(NC(=O)COc2ccc3c(c2)OCO3)c1C#N ZINC000013727521 570672978 /nfs/dbraw/zinc/67/29/78/570672978.db2.gz JJOJPWQXTKDPOS-UHFFFAOYSA-N 0 0 390.399 3.107 50 30 GGEARN O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H](c1ccccn1)[C@H]1C[C@@H](O)C1 ZINC000243885552 570691500 /nfs/dbraw/zinc/69/15/00/570691500.db2.gz AACMBMORLUTNGW-SAHWJRBASA-N 0 0 376.456 3.217 50 30 GGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 ZINC000005799635 570692979 /nfs/dbraw/zinc/69/29/79/570692979.db2.gz INDHTQWGQOMIFM-AUUYWEPGSA-N 0 0 381.428 3.044 50 30 GGEARN Cc1[nH]c(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)c(C#N)c1C ZINC000015081439 570724678 /nfs/dbraw/zinc/72/46/78/570724678.db2.gz WRVINQKWWNWPKR-UHFFFAOYSA-N 0 0 391.460 3.064 50 30 GGEARN COc1ccc(OCc2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1 ZINC000000934563 570727312 /nfs/dbraw/zinc/72/73/12/570727312.db2.gz HFAJZARPJVFIIQ-UHFFFAOYSA-N 0 0 390.443 3.460 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cccc(C)c1 ZINC000004519848 570728285 /nfs/dbraw/zinc/72/82/85/570728285.db2.gz IBNBUSXPQSLBSG-UHFFFAOYSA-N 0 0 386.506 3.330 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000000959821 570739597 /nfs/dbraw/zinc/73/95/97/570739597.db2.gz LFVHSVAHOFTLTR-CQSZACIVSA-N 0 0 398.444 3.355 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C)o2)c1 ZINC000013119698 570746906 /nfs/dbraw/zinc/74/69/06/570746906.db2.gz KVCJJLOAGNMDAH-GOSISDBHSA-N 0 0 385.416 3.211 50 30 GGEARN COc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1 ZINC000013116390 570746948 /nfs/dbraw/zinc/74/69/48/570746948.db2.gz KCNVABCHNAWYPA-BWORXHKJSA-N 0 0 387.436 3.424 50 30 GGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000013122784 570747447 /nfs/dbraw/zinc/74/74/47/570747447.db2.gz RMICAPWZOKDYBH-YWZLYKJASA-N 0 0 394.471 3.020 50 30 GGEARN Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCCC4)nc2n1 ZINC000001071479 570749139 /nfs/dbraw/zinc/74/91/39/570749139.db2.gz HLKMKZSPNVRPAK-UHFFFAOYSA-N 0 0 388.403 3.435 50 30 GGEARN N#C[C@]1(c2ccccc2)CCc2c(sc3ncnc(N4CCOCC4)c23)C1 ZINC000001085875 570751687 /nfs/dbraw/zinc/75/16/87/570751687.db2.gz KRDNHMUEVGJFHS-NRFANRHFSA-N 0 0 376.485 3.478 50 30 GGEARN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1O ZINC000001137669 570755106 /nfs/dbraw/zinc/75/51/06/570755106.db2.gz DWSTXSQARSPSCW-GDNBJRDFSA-N 0 0 391.445 3.119 50 30 GGEARN CN(C)C(=O)N1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1 ZINC000001141317 570755261 /nfs/dbraw/zinc/75/52/61/570755261.db2.gz NBCPIOWHSJPEJQ-UHFFFAOYSA-N 0 0 394.500 3.149 50 30 GGEARN CCOC(=O)Cn1c2ccc(F)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100877300 570778524 /nfs/dbraw/zinc/77/85/24/570778524.db2.gz BGDAIIAJBCDFPQ-QOCHGBHMSA-N 0 0 383.404 3.018 50 30 GGEARN COc1ccccc1N1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccccc1C ZINC000100975246 570784334 /nfs/dbraw/zinc/78/43/34/570784334.db2.gz PLUKKJNHFDVWBU-HVCBDAARSA-N 0 0 390.486 3.217 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257345162 570785103 /nfs/dbraw/zinc/78/51/03/570785103.db2.gz WKQCPUMQBMFPLC-XCBXZHJDSA-N 0 0 388.504 3.238 50 30 GGEARN C[C@H]1C[C@H]2[C@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@@H](O)[C@@H]2[C@]2(C)CCC(=O)C=C12 ZINC000257355434 570785443 /nfs/dbraw/zinc/78/54/43/570785443.db2.gz AQKQDPGSWSFRHL-XBPWWSPHSA-N 0 0 378.484 3.005 50 30 GGEARN COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C ZINC000257357232 570785771 /nfs/dbraw/zinc/78/57/71/570785771.db2.gz MUEWDRZQJYONPW-ZFBFKWEUSA-N 0 0 390.520 3.293 50 30 GGEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]21C ZINC000257358865 570786110 /nfs/dbraw/zinc/78/61/10/570786110.db2.gz WVRZJAMAOJQSRN-RBNCMVKRSA-N 0 0 386.488 3.158 50 30 GGEARN Cc1ccc(S(=O)(=O)OCC[C@H]2CCN(C(=O)OC(C)(C)C)C(=O)C2)cc1 ZINC000263624587 570794601 /nfs/dbraw/zinc/79/46/01/570794601.db2.gz RUEXUMOIIUDRPE-OAHLLOKOSA-N 0 0 397.493 3.264 50 30 GGEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O ZINC000005900979 570802737 /nfs/dbraw/zinc/80/27/37/570802737.db2.gz LVLWPXKFJJPNHT-OCKHKDLRSA-N 0 0 384.384 3.262 50 30 biogenic GGEARN Nc1nc2n(n1)[C@@H](c1ccnc3ccccc31)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200643 570808998 /nfs/dbraw/zinc/80/89/98/570808998.db2.gz RZLKXUXEVZIJJP-YUNKPMOVSA-N 0 0 398.426 3.417 50 30 GGEARN COc1cccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000018258199 570812377 /nfs/dbraw/zinc/81/23/77/570812377.db2.gz WAGVEUNGBJXODD-IBGZPJMESA-N 0 0 383.400 3.201 50 30 GGEARN N#Cc1ccccc1S(=O)(=O)N1CCC(Oc2cccc3cccnc32)CC1 ZINC000238921506 570814184 /nfs/dbraw/zinc/81/41/84/570814184.db2.gz TZEWTFZPDWJCPW-UHFFFAOYSA-N 0 0 393.468 3.339 50 30 GGEARN O=C(CSc1nc2ccccc2c(=O)n1Cc1cccs1)Nc1nc[nH]n1 ZINC000033175313 570840063 /nfs/dbraw/zinc/84/00/63/570840063.db2.gz HVLLHBAHSMGODO-UHFFFAOYSA-N 0 0 398.473 3.005 50 30 GGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000019138143 570852285 /nfs/dbraw/zinc/85/22/85/570852285.db2.gz VVCQSEUUWSLXTE-AZUAARDMSA-N 0 0 393.439 3.458 50 30 GGEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)c1 ZINC000004541123 570853381 /nfs/dbraw/zinc/85/33/81/570853381.db2.gz NXULSDPGKSCOEJ-GOSISDBHSA-N 0 0 385.416 3.293 50 30 GGEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)C1CCCCC1 ZINC000102714091 570860308 /nfs/dbraw/zinc/86/03/08/570860308.db2.gz ROYVTCJARCSFKX-SJTPKYKMSA-N 0 0 396.509 3.007 50 30 GGEARN COCCN1C(=O)C(=O)C(=C(C)Nc2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 ZINC000015080752 570885191 /nfs/dbraw/zinc/88/51/91/570885191.db2.gz HWPGKJZZUZNKSV-ICFXLVBESA-N 0 0 394.471 3.489 50 30 GGEARN Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)N1CCCn2nc(C#N)cc2C1 ZINC000584886942 570887300 /nfs/dbraw/zinc/88/73/00/570887300.db2.gz MZGGBKCPQCDBHM-SFHVURJKSA-N 0 0 379.464 3.281 50 30 GGEARN O=C1C(=O)N(c2nncs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000104173559 570896616 /nfs/dbraw/zinc/89/66/16/570896616.db2.gz HLJQILHDISLOCJ-DPEHCCBOSA-N 0 0 399.378 3.443 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 ZINC000104198421 570898108 /nfs/dbraw/zinc/89/81/08/570898108.db2.gz SMYVVBWEYPDMIY-WOOAAIBNSA-N 0 0 391.427 3.297 50 30 GGEARN COc1cccc(C(=O)COC(=O)CCSc2nc(C)cc(C)c2C#N)c1 ZINC000013579581 570899161 /nfs/dbraw/zinc/89/91/61/570899161.db2.gz KNIIGTCREMHODB-UHFFFAOYSA-N 0 0 384.457 3.487 50 30 GGEARN O=C1c2ccccc2C(=O)N1/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000015856923 570906626 /nfs/dbraw/zinc/90/66/26/570906626.db2.gz VBSKJTPMZYYRCK-ZBJSNUHESA-N 0 0 390.420 3.118 50 30 GGEARN Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3ccccc3C(F)(F)F)c(=O)n2c1 ZINC000016752170 570908735 /nfs/dbraw/zinc/90/87/35/570908735.db2.gz GHQUZWILUJJQJR-UHFFFAOYSA-N 0 0 396.328 3.198 50 30 GGEARN CC(=O)OC1=C(C(C)=O)[C@H](c2ccccc2)N(c2ccc(OC(C)=O)cc2)C1=O ZINC000078547159 570909200 /nfs/dbraw/zinc/90/92/00/570909200.db2.gz KZPGKQUQYZGEKL-FQEVSTJZSA-N 0 0 393.395 3.106 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2)cc1 ZINC000016737198 570932263 /nfs/dbraw/zinc/93/22/63/570932263.db2.gz GHLBLSJDGOMCGH-LJQANCHMSA-N 0 0 381.428 3.046 50 30 GGEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C)C1 ZINC000004889202 570934997 /nfs/dbraw/zinc/93/49/97/570934997.db2.gz GIJBBKJVURIRHU-OWCLPIDISA-N 0 0 382.464 3.051 50 30 GGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000006876138 570939501 /nfs/dbraw/zinc/93/95/01/570939501.db2.gz ABRDATQCYKDOKP-WOJGMQOQSA-N 0 0 384.421 3.118 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccco1 ZINC000000731723 570946688 /nfs/dbraw/zinc/94/66/88/570946688.db2.gz AHJMUGSRLXBDDK-UHFFFAOYSA-N 0 0 397.460 3.413 50 30 GGEARN C=CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccccc2C)C1=O ZINC000002111602 570950673 /nfs/dbraw/zinc/95/06/73/570950673.db2.gz ZKLQCRXEVZDHLA-REWPJTCUSA-N 0 0 385.467 3.347 50 30 biogenic GGEARN COc1ccc(C[C@H]2S/C(=N/N=C/c3cn(C)c4ccccc34)NC2=O)cc1 ZINC000018157261 570951003 /nfs/dbraw/zinc/95/10/03/570951003.db2.gz XMQJXDVKUZNBCM-VVJWVBNBSA-N 0 0 392.484 3.351 50 30 GGEARN Cc1cc(/C=C2/NC(=S)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000001279214 570952726 /nfs/dbraw/zinc/95/27/26/570952726.db2.gz LOMCRALKFFEJSZ-OVCLIPMQSA-N 0 0 382.514 3.251 50 30 GGEARN C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)COC)C2 ZINC000012041727 570957128 /nfs/dbraw/zinc/95/71/28/570957128.db2.gz UWJFLNQTUOOZAB-UHFFFAOYSA-N 0 0 385.485 3.493 50 30 GGEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1cccc(Cl)c1 ZINC000004749622 570961674 /nfs/dbraw/zinc/96/16/74/570961674.db2.gz XOKYBPIQAAYNGM-UFFVCSGVSA-N 0 0 399.838 3.160 50 30 GGEARN C#CCn1c2c(cc(F)cc2F)s/c1=N/C(=O)c1cc(=O)c2ccccc2o1 ZINC000012180809 570962079 /nfs/dbraw/zinc/96/20/79/570962079.db2.gz IZPDKLAQVJVWNS-BSYVCWPDSA-N 0 0 396.374 3.462 50 30 GGEARN COC(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000004135010 570962145 /nfs/dbraw/zinc/96/21/45/570962145.db2.gz UCDPWAKJWMJKJJ-UHFFFAOYSA-N 0 0 385.470 3.022 50 30 GGEARN CCc1cccc(C)c1NC(=O)Cn1c(-c2ccc(F)cc2)ncc(C#N)c1=O ZINC000049006194 570965345 /nfs/dbraw/zinc/96/53/45/570965345.db2.gz YQBJIISMWFKIOL-UHFFFAOYSA-N 0 0 390.418 3.431 50 30 GGEARN CC(C)c1ccc(/C=N/N=C(/c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1 ZINC000019321714 570974518 /nfs/dbraw/zinc/97/45/18/570974518.db2.gz TZCZKNSWCPSNMC-KZHFWBEPSA-N 0 0 387.531 3.439 50 30 GGEARN C=CCN1CC2(CCC1=O)CCN(C(=O)Cc1ccc(O)c(Cl)c1)CC2 ZINC000091563281 570984156 /nfs/dbraw/zinc/98/41/56/570984156.db2.gz IZTMFVBVKFUYAO-UHFFFAOYSA-N 0 0 376.884 3.005 50 30 GGEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(C)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000044974059 570985542 /nfs/dbraw/zinc/98/55/42/570985542.db2.gz QWGRDJFTVGEHJB-QGZVFWFLSA-N 0 0 395.459 3.296 50 30 GGEARN C=CCOc1ccccc1CN(CC)C(=O)c1cccc(-n2nnnc2C)c1 ZINC000063832153 570997942 /nfs/dbraw/zinc/99/79/42/570997942.db2.gz IKYDCDVXNCMXFH-UHFFFAOYSA-N 0 0 377.448 3.198 50 30 GGEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccoc1C ZINC000007720703 571021053 /nfs/dbraw/zinc/02/10/53/571021053.db2.gz UBUSFVFCGIZRPB-UHFFFAOYSA-N 0 0 383.404 3.484 50 30 GGEARN CC(=O)ON=C1CC(C)(C)N(OC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1 ZINC000001437245 571043209 /nfs/dbraw/zinc/04/32/09/571043209.db2.gz SEFJHVPBQRWZAO-UHFFFAOYSA-N 0 0 377.397 3.239 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccco1 ZINC000004814734 571047335 /nfs/dbraw/zinc/04/73/35/571047335.db2.gz CSBCLBSABUAGGR-UHFFFAOYSA-N 0 0 390.494 3.259 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1 ZINC000095481335 571073917 /nfs/dbraw/zinc/07/39/17/571073917.db2.gz PUXLQUTVHBDKCV-INIZCTEOSA-N 0 0 383.429 3.206 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000095481334 571074026 /nfs/dbraw/zinc/07/40/26/571074026.db2.gz PUXLQUTVHBDKCV-MRXNPFEDSA-N 0 0 383.429 3.206 50 30 GGEARN C=C(C)CN(C)Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC ZINC000055253607 1406914083 /nfs/dbraw/zinc/91/40/83/1406914083.db2.gz UZYFFOARJKPREF-UHFFFAOYSA-N 0 0 383.558 3.034 50 30 GGEARN COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(Br)cc2)cc1 ZINC000001084401 1398301673 /nfs/dbraw/zinc/30/16/73/1398301673.db2.gz FJHHHYPVVNZZBK-BOPFTXTBSA-N 0 0 383.267 3.160 50 30 GGEARN CCO/C=N/n1c2nc3ccccc3nc2c2c1ncn(C1CCCC1)c2=O ZINC000002254226 1398305661 /nfs/dbraw/zinc/30/56/61/1398305661.db2.gz QYHLEMWVVOIJCJ-WSDLNYQXSA-N 0 0 376.420 3.237 50 30 GGEARN C[C@@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@H](c1ccccc1)CC(=O)N2 ZINC000002333014 1398306974 /nfs/dbraw/zinc/30/69/74/1398306974.db2.gz IXPMJODXFQTJDI-CJNGLKHVSA-N 0 0 377.404 3.265 50 30 GGEARN CCCN(CCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)O[C@H](C)COC ZINC000002326498 1398307218 /nfs/dbraw/zinc/30/72/18/1398307218.db2.gz GFNAPRNKVNGSSL-HZPDHXFCSA-N 0 0 384.480 3.441 50 30 GGEARN Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CNc3ccc(F)cc3)c2c1C#N ZINC000002402376 1398309551 /nfs/dbraw/zinc/30/95/51/1398309551.db2.gz VSKLTZJWJBADNP-QGZVFWFLSA-N 0 0 390.418 3.046 50 30 GGEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(F)cc3)nn2c1=O ZINC000002396803 1398309621 /nfs/dbraw/zinc/30/96/21/1398309621.db2.gz QCETZEVOOYCMNX-ATVHPVEESA-N 0 0 379.416 3.070 50 30 GGEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4C)nn3c2=O)cc1 ZINC000002396112 1398309889 /nfs/dbraw/zinc/30/98/89/1398309889.db2.gz LPTZPQMRACBHDF-AQTBWJFISA-N 0 0 375.453 3.239 50 30 GGEARN CN(C)c1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc1 ZINC000002476243 1398311651 /nfs/dbraw/zinc/31/16/51/1398311651.db2.gz ZVIVHRRUGLUVKU-HAVVHWLPSA-N 0 0 377.492 3.185 50 30 GGEARN CCn1cc([C@H]2C(C(=O)c3cccs3)C(C(F)(F)F)=Nc3ncnn32)cn1 ZINC000002806496 1398320099 /nfs/dbraw/zinc/32/00/99/1398320099.db2.gz OKLYPTDYLNIFRT-LBPRGKRZSA-N 0 0 394.382 3.270 50 30 GGEARN COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 ZINC000002848498 1398320162 /nfs/dbraw/zinc/32/01/62/1398320162.db2.gz USTWFIZLYYDPCD-UHFFFAOYSA-N 0 0 387.486 3.252 50 30 GGEARN CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2ccc(C)cc2)c2ccccc21 ZINC000002888412 1398321133 /nfs/dbraw/zinc/32/11/33/1398321133.db2.gz GDPQUHYSLPDKTR-VXPUYCOJSA-N 0 0 390.439 3.437 50 30 GGEARN COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccccc3C#N)o2)c1 ZINC000002880908 1398321142 /nfs/dbraw/zinc/32/11/42/1398321142.db2.gz QIYIJDWTZNZEIG-UHFFFAOYSA-N 0 0 396.428 3.356 50 30 GGEARN COc1ccc(CC(=O)C=C2NCCc3cc(OC)c(OC)cc32)c(OC)c1 ZINC000004088780 1398380335 /nfs/dbraw/zinc/38/03/35/1398380335.db2.gz DABXKNHWCYNMRW-ODLFYWEKSA-N 0 0 383.444 3.019 50 30 biogenic GGEARN COc1ccc(/C=N/N=C2\SCC(=O)N2Cc2ccccc2C)c(OC)c1 ZINC000008657878 1398843035 /nfs/dbraw/zinc/84/30/35/1398843035.db2.gz ODBIMHXYBOBFRN-GRWXYWTESA-N 0 0 383.473 3.478 50 30 GGEARN COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000008686818 1398843660 /nfs/dbraw/zinc/84/36/60/1398843660.db2.gz KRLNRHAKFNWKGO-DJKKODMXSA-N 0 0 396.363 3.202 50 30 GGEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000008973495 1398850727 /nfs/dbraw/zinc/85/07/27/1398850727.db2.gz RVGSHKKTADFLLP-BMYXOPPQSA-N 0 0 387.395 3.248 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(O)c(OC)c1)CC(=O)N2 ZINC000009012461 1398852079 /nfs/dbraw/zinc/85/20/79/1398852079.db2.gz ZCXMCYALKNWTBQ-SNVBAGLBSA-N 0 0 389.433 3.307 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccncc2)no1 ZINC000009243855 1398855787 /nfs/dbraw/zinc/85/57/87/1398855787.db2.gz UVLJODQGYJOOCO-GOSISDBHSA-N 0 0 375.384 3.469 50 30 GGEARN C=CCN(CC=C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCC(C)C)c1=O ZINC000014882490 1399124547 /nfs/dbraw/zinc/12/45/47/1399124547.db2.gz HGYXKAWVROTXFT-UHFFFAOYSA-N 0 0 385.508 3.163 50 30 GGEARN N#Cc1cc(C#N)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc1N ZINC000019809632 1399338869 /nfs/dbraw/zinc/33/88/69/1399338869.db2.gz FDLUYSKVAMELHT-UHFFFAOYSA-N 0 0 377.351 3.157 50 30 GGEARN N#Cc1cc2c(N)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)sc2nc1N ZINC000020029335 1399341275 /nfs/dbraw/zinc/34/12/75/1399341275.db2.gz CPYMTZLBEKZANN-UHFFFAOYSA-N 0 0 393.350 3.483 50 30 GGEARN N#Cc1c(N)nc(SCC(=O)NCc2ccco2)c(C#N)c1-c1cccs1 ZINC000020102929 1399342183 /nfs/dbraw/zinc/34/21/83/1399342183.db2.gz ZALHRSRAGXAPMI-UHFFFAOYSA-N 0 0 395.469 3.137 50 30 GGEARN N=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(C(F)(F)F)cc(C(F)(F)F)n1 ZINC000020137074 1399342625 /nfs/dbraw/zinc/34/26/25/1399342625.db2.gz KIRSGFGSBAFXEE-UHFFFAOYSA-N 0 0 394.235 3.481 50 30 GGEARN COc1ccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\[O-])cc1 ZINC000020111758 1399342698 /nfs/dbraw/zinc/34/26/98/1399342698.db2.gz VWCLOXJNETWOIX-VULIGXMUSA-N 0 0 384.432 3.230 50 30 biogenic GGEARN N#Cc1c2c(c3nncn3c1NCc1ccccn1)CN(Cc1ccccc1)CC2 ZINC000020677593 1399352103 /nfs/dbraw/zinc/35/21/03/1399352103.db2.gz AHIQVPFYTLFIFB-UHFFFAOYSA-N 0 0 395.470 3.166 50 30 GGEARN CCCNC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020827604 1399354488 /nfs/dbraw/zinc/35/44/88/1399354488.db2.gz NYSUBPFSEJOFDC-UHFFFAOYSA-N 0 0 399.539 3.170 50 30 GGEARN O=C(ON1C(=O)CN(C(=O)c2ccccc2)[C@H]1c1ccccc1)c1ccccc1 ZINC000023279802 1399546583 /nfs/dbraw/zinc/54/65/83/1399546583.db2.gz XZFLLQFHRPSWTI-OAQYLSRUSA-N 0 0 386.407 3.442 50 30 GGEARN N#Cc1cccc(CN2CCN(C(=O)c3ccc([C@H]4CCCO4)s3)CC2)c1 ZINC000092020749 1410098061 /nfs/dbraw/zinc/09/80/61/1410098061.db2.gz SCOVYBJVKSAGPA-GOSISDBHSA-N 0 0 381.501 3.429 50 30 GGEARN N#Cc1cccc(C(=O)N2CCC[C@H](c3nccn3Cc3cscn3)C2)c1 ZINC000095509095 1410315336 /nfs/dbraw/zinc/31/53/36/1410315336.db2.gz PHYXTXPPYFDANP-KRWDZBQOSA-N 0 0 377.473 3.279 50 30 GGEARN N#Cc1ccc(C(=O)N2CCC[C@@H](c3nccn3Cc3cscn3)C2)cc1 ZINC000095509424 1410315559 /nfs/dbraw/zinc/31/55/59/1410315559.db2.gz LNHMJGRLQUGANW-QGZVFWFLSA-N 0 0 377.473 3.279 50 30 GGEARN N#Cc1ccc(C(=O)N2CCC[C@H](c3nccn3Cc3cscn3)C2)cc1 ZINC000095509423 1410315707 /nfs/dbraw/zinc/31/57/07/1410315707.db2.gz LNHMJGRLQUGANW-KRWDZBQOSA-N 0 0 377.473 3.279 50 30 GGEARN CC1(C)C[C@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(C#N)cc2)CCO1 ZINC000096116728 1410323716 /nfs/dbraw/zinc/32/37/16/1410323716.db2.gz FCBXJOKJNXLPGA-RHSMWYFYSA-N 0 0 398.488 3.365 50 30 GGEARN CC1(C)C[C@@H](n2[nH]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(C#N)cc2)CCO1 ZINC000096116729 1410323981 /nfs/dbraw/zinc/32/39/81/1410323981.db2.gz FCBXJOKJNXLPGA-WMLDXEAASA-N 0 0 398.488 3.365 50 30 GGEARN CCOc1ccc(NC(=O)N2CCCC[C@@H]2CCN2CCOCC2)cc1C#N ZINC000096150346 1410324877 /nfs/dbraw/zinc/32/48/77/1410324877.db2.gz BMIFFGBAIQEERC-LJQANCHMSA-N 0 0 386.496 3.066 50 30 GGEARN COc1cc(/C=C2/Oc3cc(OCC(C)=O)ccc3C2=O)c(OC)c(OC)c1 ZINC000217987244 1433364558 /nfs/dbraw/zinc/36/45/58/1433364558.db2.gz VUQRXJLVWVAFTL-QGMBQPNBSA-N 0 0 384.384 3.296 50 30 biogenic GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000006428317 230847269 /nfs/dbraw/zinc/84/72/69/230847269.db2.gz FFHHLHVHSYFRTK-BFUOFWGJSA-N 0 0 397.427 3.136 50 30 biogenic GGEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3cccnc3)C12 ZINC000012349842 230878695 /nfs/dbraw/zinc/87/86/95/230878695.db2.gz ONOSWRXZEZOENN-GOSISDBHSA-N 0 0 390.472 3.382 50 30 GGEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C1CC1 ZINC000218573084 231031531 /nfs/dbraw/zinc/03/15/31/231031531.db2.gz OWVMRHXGCCLKGD-UHFFFAOYSA-N 0 0 376.279 3.247 50 30 GGEARN CSC(=N[N+](=O)[O-])NCC(F)(F)c1ncc(C(F)(F)F)cc1Cl ZINC000261494834 231043635 /nfs/dbraw/zinc/04/36/35/231043635.db2.gz KTTUGTXJKWPRAL-UHFFFAOYSA-N 0 0 378.710 3.346 50 30 GGEARN N#Cc1ccc(-c2ccc(C(=O)N3CCCN(c4ncccn4)CC3)cc2)cc1 ZINC000426488293 231227098 /nfs/dbraw/zinc/22/70/98/231227098.db2.gz QPCLPJAURDPRSM-UHFFFAOYSA-N 0 0 383.455 3.368 50 30 GGEARN CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1cccc(F)c1 ZINC000004700707 530044410 /nfs/dbraw/zinc/04/44/10/530044410.db2.gz IJANXJWKLHEXKA-DVCONVQISA-N 0 0 385.464 3.136 50 30 GGEARN CN1CCN(C(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)C[C@@H]1CCO ZINC000426578737 530069674 /nfs/dbraw/zinc/06/96/74/530069674.db2.gz OSCIUUZLQLQXEJ-IBGZPJMESA-N 0 0 383.879 3.017 50 30 GGEARN C=CCOc1ccc(Br)cc1/C=C1\NC(=S)N(CCC)C1=O ZINC000003667783 206226313 /nfs/dbraw/zinc/22/63/13/206226313.db2.gz XHXNJYQJDSIUEM-RAXLEYEMSA-N 0 0 381.295 3.482 50 30 GGEARN C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1Cl ZINC000004701944 206227183 /nfs/dbraw/zinc/22/71/83/206227183.db2.gz KPRIUBOGNAYFDR-RAXLEYEMSA-N 0 0 398.777 3.158 50 30 GGEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1 ZINC000004182456 206227778 /nfs/dbraw/zinc/22/77/78/206227778.db2.gz KGWYQCALRXEALD-ATVHPVEESA-N 0 0 379.416 3.070 50 30 GGEARN C=CCN(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1)S(C)(=O)=O ZINC000004813497 206228073 /nfs/dbraw/zinc/22/80/73/206228073.db2.gz ZINPGCWTZNSNEI-UHFFFAOYSA-N 0 0 389.433 3.108 50 30 GGEARN C=CCNc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-] ZINC000004688169 206228167 /nfs/dbraw/zinc/22/81/67/206228167.db2.gz ANZNFZMBYOQGJC-UHFFFAOYSA-N 0 0 384.411 3.294 50 30 GGEARN C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 ZINC000005561789 206228430 /nfs/dbraw/zinc/22/84/30/206228430.db2.gz IOSHMJGYKZYDLG-GOSISDBHSA-N 0 0 375.380 3.311 50 30 GGEARN COC(=O)c1ccc2c(c1C#CC(=O)c1ccccc1)C(=O)c1ccccc1C2=O ZINC000004957519 206229196 /nfs/dbraw/zinc/22/91/96/206229196.db2.gz YIPAVCWUFQYBOL-UHFFFAOYSA-N 0 0 394.382 3.483 50 30 GGEARN C=CCS(=O)(=O)N1CCC(CCCc2ccccc2)(C(=O)OCC)CC1 ZINC000012024966 206245124 /nfs/dbraw/zinc/24/51/24/206245124.db2.gz KTHJWTSDTNOBTD-UHFFFAOYSA-N 0 0 379.522 3.170 50 30 GGEARN C=CCn1c(SCC2=NNC(=O)c3ccccc3O2)nnc1-c1ccccc1 ZINC000009145319 206246039 /nfs/dbraw/zinc/24/60/39/206246039.db2.gz TUVLXHIEZCHLMH-UHFFFAOYSA-N 0 0 391.456 3.359 50 30 GGEARN C=C(C)CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)CC(C)(C)OC3 ZINC000005499695 206229359 /nfs/dbraw/zinc/22/93/59/206229359.db2.gz GUDFOZZDMXCMKZ-UHFFFAOYSA-N 0 0 386.506 3.409 50 30 GGEARN C=CCc1cc(C)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC ZINC000004845302 206229385 /nfs/dbraw/zinc/22/93/85/206229385.db2.gz ZUTDRKXMDFQNDH-UHFFFAOYSA-N 0 0 378.465 3.251 50 30 GGEARN C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2C ZINC000014537742 206246922 /nfs/dbraw/zinc/24/69/22/206246922.db2.gz BYVXPAWZFXTCGO-ZDUSSCGKSA-N 0 0 388.468 3.102 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cccc(N(C)C)c1 ZINC000014115792 206247008 /nfs/dbraw/zinc/24/70/08/206247008.db2.gz LJQOYNZMWYFCNF-UHFFFAOYSA-N 0 0 397.504 3.199 50 30 GGEARN N#Cc1nc(-c2ccccc2F)oc1N1CCN(CCc2ccccn2)CC1 ZINC000334161431 206255378 /nfs/dbraw/zinc/25/53/78/206255378.db2.gz AXFHZQSXEAIFFM-UHFFFAOYSA-N 0 0 377.423 3.112 50 30 GGEARN CCOC(=O)C1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1 ZINC000000753683 206247960 /nfs/dbraw/zinc/24/79/60/206247960.db2.gz VAWUPTRXLMAIBW-UHFFFAOYSA-N 0 0 383.488 3.149 50 30 GGEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(C)cc2)C1=O ZINC000000783828 206248240 /nfs/dbraw/zinc/24/82/40/206248240.db2.gz KTDHQQKZJJGFBG-FQEVSTJZSA-N 0 0 398.256 3.198 50 30 GGEARN C=CCn1c(SCC(=O)N(C)C)nc2sc3c(c2c1=O)CCCCC3 ZINC000001465516 206248255 /nfs/dbraw/zinc/24/82/55/206248255.db2.gz GKXFAYXFVUWJRJ-UHFFFAOYSA-N 0 0 377.535 3.093 50 30 GGEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000000759586 206248512 /nfs/dbraw/zinc/24/85/12/206248512.db2.gz FTJHLTRVEPTCNS-UHFFFAOYSA-N 0 0 382.891 3.425 50 30 GGEARN C=CCNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 ZINC000002064952 206248780 /nfs/dbraw/zinc/24/87/80/206248780.db2.gz QWRIAQGQMCPQIF-UHFFFAOYSA-N 0 0 378.881 3.146 50 30 GGEARN C=CCN(C(=O)Nc1ccccc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000001442452 206248952 /nfs/dbraw/zinc/24/89/52/206248952.db2.gz APEVFNQFRMNSSB-SFHVURJKSA-N 0 0 379.416 3.047 50 30 GGEARN C=CCN(C(=O)Nc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000001424726 206249039 /nfs/dbraw/zinc/24/90/39/206249039.db2.gz WBKFONJOMMXZKR-SFHVURJKSA-N 0 0 397.406 3.186 50 30 GGEARN C=CCn1c(SCC(=O)N(CC)CC)nc2sc3c(c2c1=O)CCCC3 ZINC000001250588 206249044 /nfs/dbraw/zinc/24/90/44/206249044.db2.gz VAMBOSDCOQPHMZ-UHFFFAOYSA-N 0 0 391.562 3.483 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccn1 ZINC000002233486 206249502 /nfs/dbraw/zinc/24/95/02/206249502.db2.gz GZWSFNPGVRHAJZ-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN C=CCNC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc21 ZINC000002206528 206249633 /nfs/dbraw/zinc/24/96/33/206249633.db2.gz YTLAFXQNZDORSF-UHFFFAOYSA-N 0 0 387.443 3.470 50 30 GGEARN C=CCOC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc21 ZINC000002280221 206250043 /nfs/dbraw/zinc/25/00/43/206250043.db2.gz ZRZQMQVXEUBDKN-UHFFFAOYSA-N 0 0 388.383 3.227 50 30 GGEARN C=CCOc1ccc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)cc1OCC ZINC000002123696 206250048 /nfs/dbraw/zinc/25/00/48/206250048.db2.gz ATRRQVKEUNPNIV-UHFFFAOYSA-N 0 0 388.489 3.029 50 30 GGEARN C=CCNC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCCC2 ZINC000002501850 206250538 /nfs/dbraw/zinc/25/05/38/206250538.db2.gz CVJWMXWILOCNFZ-MRXNPFEDSA-N 0 0 398.484 3.321 50 30 GGEARN CCOc1ccc2c(c1)O/C(=C\c1ccc(OCC(=O)OC)c(OC)c1)C2=O ZINC000004478681 206293035 /nfs/dbraw/zinc/29/30/35/206293035.db2.gz IFNOWHXIDZLSOM-GRSHGNNSSA-N 0 0 384.384 3.262 50 30 biogenic GGEARN COc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)N1CCOCC1)C2=O ZINC000004478788 206293459 /nfs/dbraw/zinc/29/34/59/206293459.db2.gz HUKNMXSNZAMXCO-UNOMPAQXSA-N 0 0 381.384 3.142 50 30 GGEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1ccncc1 ZINC000005370584 206293802 /nfs/dbraw/zinc/29/38/02/206293802.db2.gz LFGAPLNFTVAYMR-UNOMPAQXSA-N 0 0 379.393 3.466 50 30 GGEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O ZINC000006072788 206294779 /nfs/dbraw/zinc/29/47/79/206294779.db2.gz CQJLIGRYWYOEHU-FGHSJCFPSA-N 0 0 384.384 3.260 50 30 biogenic GGEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OS(C)(=O)=O)ccc3C1=O)cn2C ZINC000008991912 206295137 /nfs/dbraw/zinc/29/51/37/206295137.db2.gz MQEXNUUZIFFIIT-UFWORHAWSA-N 0 0 399.424 3.142 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000000625809 206309616 /nfs/dbraw/zinc/30/96/16/206309616.db2.gz MWBHGKYASIJVAS-QAPCUYQASA-N 0 0 383.400 3.046 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000000632640 206309628 /nfs/dbraw/zinc/30/96/28/206309628.db2.gz KHDORGRFGZQUDS-AWEZNQCLSA-N 0 0 392.249 3.303 50 30 GGEARN CCN1C(=O)C(=Cc2ccc(-c3ccc(C#N)cc3)o2)C(=O)N(CC)C1=S ZINC000000661203 206313489 /nfs/dbraw/zinc/31/34/89/206313489.db2.gz ABZAKTRAKNOJED-UHFFFAOYSA-N 0 0 379.441 3.197 50 30 GGEARN COc1cc(OC)c(/C=N/N2C(=O)c3ccccc3C2=O)cc1Br ZINC000000705215 206317816 /nfs/dbraw/zinc/31/78/16/206317816.db2.gz PTMMLAHDCIFNFY-DJKKODMXSA-N 0 0 389.205 3.096 50 30 GGEARN CCN(CC)C(=O)c1sc(/N=C/c2cccc([N+](=O)[O-])c2)c(C(N)=O)c1C ZINC000000695694 206318172 /nfs/dbraw/zinc/31/81/72/206318172.db2.gz KUKQVUUQCIJLAX-KEBDBYFISA-N 0 0 388.449 3.296 50 30 GGEARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000845111 206326534 /nfs/dbraw/zinc/32/65/34/206326534.db2.gz XPSZFJAUFZUCCG-MRVPVSSYSA-N 0 0 393.856 3.450 50 30 GGEARN COc1ccccc1OCc1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 ZINC000000934562 206334653 /nfs/dbraw/zinc/33/46/53/206334653.db2.gz ITZHBOZQVDJUHF-UHFFFAOYSA-N 0 0 390.443 3.460 50 30 GGEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O ZINC000000947414 206337191 /nfs/dbraw/zinc/33/71/91/206337191.db2.gz HKMPRWLFHPGLCQ-RYUDHWBXSA-N 0 0 393.468 3.368 50 30 GGEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O ZINC000000947412 206337380 /nfs/dbraw/zinc/33/73/80/206337380.db2.gz HKMPRWLFHPGLCQ-NWDGAFQWSA-N 0 0 393.468 3.368 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COC)c1 ZINC000001003014 206340679 /nfs/dbraw/zinc/34/06/79/206340679.db2.gz WZZMXAOQTULYTI-HXUWFJFHSA-N 0 0 385.460 3.373 50 30 GGEARN N#Cc1ccc(NC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1 ZINC000001032817 206343304 /nfs/dbraw/zinc/34/33/04/206343304.db2.gz DDWJDCGLGFJJRI-UHFFFAOYSA-N 0 0 375.354 3.222 50 30 GGEARN COC1(NS(=O)(=O)c2ccc(C)cc2)C(C)=C(Cl)C(=O)C(Cl)=C1C ZINC000001062686 206347736 /nfs/dbraw/zinc/34/77/36/206347736.db2.gz NIBGDJNSKMHWIX-UHFFFAOYSA-N 0 0 390.288 3.224 50 30 GGEARN Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000001072340 206349404 /nfs/dbraw/zinc/34/94/04/206349404.db2.gz KFKJAQOIISKSOO-UHFFFAOYSA-N 0 0 375.388 3.466 50 30 GGEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000001108066 206351990 /nfs/dbraw/zinc/35/19/90/206351990.db2.gz RSQVUAMDIQUPDX-ZQFKLAOWSA-N 0 0 393.442 3.432 50 30 GGEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000001108067 206353808 /nfs/dbraw/zinc/35/38/08/206353808.db2.gz RSQVUAMDIQUPDX-QQNJPBSNSA-N 0 0 393.442 3.432 50 30 GGEARN N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1 ZINC000001108710 206354112 /nfs/dbraw/zinc/35/41/12/206354112.db2.gz NJYOKCRSQLNBIM-LJQANCHMSA-N 0 0 377.419 3.015 50 30 GGEARN CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000010252638 206375859 /nfs/dbraw/zinc/37/58/59/206375859.db2.gz SMKDNUJVSIDAFT-UHFFFAOYSA-N 0 0 397.481 3.266 50 30 GGEARN Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2 ZINC000001471613 206384606 /nfs/dbraw/zinc/38/46/06/206384606.db2.gz XODUZAZMRIFTJI-UHFFFAOYSA-N 0 0 395.484 3.278 50 30 GGEARN N#Cc1c2ncn(CC(=O)c3ccc(Cl)cc3)c(=O)c2n2c1CCCCC2 ZINC000001225639 206369296 /nfs/dbraw/zinc/36/92/96/206369296.db2.gz RCVYEWREYKNTEJ-UHFFFAOYSA-N 0 0 380.835 3.332 50 30 GGEARN O=S1(=O)CC[C@@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1 ZINC000001254196 206370176 /nfs/dbraw/zinc/37/01/76/206370176.db2.gz QRFCFSQIEGQLQH-FNLSEGDXSA-N 0 0 383.448 3.284 50 30 GGEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000001261097 206370655 /nfs/dbraw/zinc/37/06/55/206370655.db2.gz QDVGNCUXPXBBQD-IBGZPJMESA-N 0 0 380.400 3.143 50 30 GGEARN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000001243336 206370725 /nfs/dbraw/zinc/37/07/25/206370725.db2.gz SVBCBCVIHQORQP-PPRFWAEMSA-N 0 0 379.485 3.454 50 30 GGEARN O=C(O/N=C/c1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002052811 206396070 /nfs/dbraw/zinc/39/60/70/206396070.db2.gz PLIHQMCBPVPWFZ-LZYBPNLTSA-N 0 0 394.137 3.456 50 30 GGEARN CCCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002318740 206408599 /nfs/dbraw/zinc/40/85/99/206408599.db2.gz VQFQKUMOPCWPTD-UHFFFAOYSA-N 0 0 397.523 3.420 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1 ZINC000002703958 206429033 /nfs/dbraw/zinc/42/90/33/206429033.db2.gz DBWBIEWGVQOCOS-GOSISDBHSA-N 0 0 378.384 3.053 50 30 GGEARN Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(I)cc1 ZINC000002965020 206450357 /nfs/dbraw/zinc/45/03/57/206450357.db2.gz LDSHKRWVNDCHQG-UFWORHAWSA-N 0 0 391.216 3.172 50 30 GGEARN COc1cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccccc2F)ccc1O ZINC000004018571 206497869 /nfs/dbraw/zinc/49/78/69/206497869.db2.gz SCPRBIYGSGGQLK-AWQFTUOYSA-N 0 0 395.354 3.056 50 30 GGEARN Cc1cc(C)c(C(=O)C=Cc2ccc(I)cc2)c(=O)[nH]1 ZINC000004066704 206501133 /nfs/dbraw/zinc/50/11/33/206501133.db2.gz ARDDROSQGZRJDO-VMPITWQZSA-N 0 0 379.197 3.492 50 30 GGEARN CCOC(=O)C=C(NNc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)OCC ZINC000004280452 206511903 /nfs/dbraw/zinc/51/19/03/206511903.db2.gz OSJXLBSCHSRLTJ-WQRHYEAKSA-N 0 0 392.195 3.186 50 30 GGEARN Cc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000004675760 206539358 /nfs/dbraw/zinc/53/93/58/206539358.db2.gz NJGKZCFJDLGKAL-SSDVNMTOSA-N 0 0 397.456 3.221 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)cc1OC ZINC000004915825 206570815 /nfs/dbraw/zinc/57/08/15/206570815.db2.gz NPCPCLNEDJZBPD-DOTOQJQBSA-N 0 0 393.439 3.414 50 30 GGEARN NC(=O)SCC(=NS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1 ZINC000004750768 206552017 /nfs/dbraw/zinc/55/20/17/206552017.db2.gz JZIVAASFDZRXSH-UHFFFAOYSA-N 0 0 383.882 3.351 50 30 GGEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)c1 ZINC000004986901 206579782 /nfs/dbraw/zinc/57/97/82/206579782.db2.gz YAQLUUVVGLOKGM-KDOFPFPSSA-N 0 0 393.439 3.414 50 30 GGEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1O ZINC000004987417 206579802 /nfs/dbraw/zinc/57/98/02/206579802.db2.gz AVKZXMJBVOUXAF-GDBMZVCRSA-N 0 0 393.439 3.414 50 30 GGEARN CCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000005034126 206586003 /nfs/dbraw/zinc/58/60/03/206586003.db2.gz ASABTUGYFDJQGE-ZDUSSCGKSA-N 0 0 394.460 3.052 50 30 GGEARN COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(Br)o1)NCC2 ZINC000005245309 206602125 /nfs/dbraw/zinc/60/21/25/206602125.db2.gz DPOPUOHIODLANQ-XFXZXTDPSA-N 0 0 378.222 3.429 50 30 GGEARN COC1=C/C(=N\S(=O)(=O)c2ccccc2)C=C/C1=N\C(=O)c1ccccc1 ZINC000006229065 206644677 /nfs/dbraw/zinc/64/46/77/206644677.db2.gz VBRZZGCUZXXUTE-UTWZQZLWSA-N 0 0 380.425 3.198 50 30 GGEARN Cc1ccc(-n2c3nc4c(C)cccn4c(=O)c3cc(C#N)c2=O)cc1Cl ZINC000006809427 206680905 /nfs/dbraw/zinc/68/09/05/206680905.db2.gz HWRWFHAGOGVZMD-UHFFFAOYSA-N 0 0 376.803 3.141 50 30 GGEARN Cc1cccn2c1nc1c(cc(C#N)c(=O)n1-c1cccc3ccccc31)c2=O ZINC000006809424 206681063 /nfs/dbraw/zinc/68/10/63/206681063.db2.gz FFEUFQDYSRVHNU-UHFFFAOYSA-N 0 0 378.391 3.332 50 30 GGEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccccn3)c2c1 ZINC000007504491 206713820 /nfs/dbraw/zinc/71/38/20/206713820.db2.gz MXARTCFIQAMBMD-FQEVSTJZSA-N 0 0 391.427 3.099 50 30 GGEARN CC[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)n1nnc2ccccc2c1=O ZINC000009025711 206772011 /nfs/dbraw/zinc/77/20/11/206772011.db2.gz OFZKQUHHJYYZLX-MRXNPFEDSA-N 0 0 393.472 3.193 50 30 GGEARN CC(=O)c1ccc(N2CSc3nc(-c4ccco4)c(C#N)c(=O)n3C2)cc1 ZINC000013689912 206990845 /nfs/dbraw/zinc/99/08/45/206990845.db2.gz ITRGOAWKRHCPGL-UHFFFAOYSA-N 0 0 378.413 3.105 50 30 GGEARN O=c1[nH]c2ccc(NC(=NS(=O)(=O)c3ccccc3)c3ccccc3)cc2[nH]1 ZINC000013810643 207001609 /nfs/dbraw/zinc/00/16/09/207001609.db2.gz MEOQGZMSAZYESR-UHFFFAOYSA-N 0 0 392.440 3.104 50 30 GGEARN CC/N=C1\S/C(=C\c2cc(Br)c(O)c(OC)c2)C(=O)N1CC ZINC000015985666 207069152 /nfs/dbraw/zinc/06/91/52/207069152.db2.gz IGFDMHMHOCBCGD-LVFICAAZSA-N 0 0 385.283 3.475 50 30 GGEARN Cc1cccn2c1nc1c(cc(C#N)c(=O)n1-c1cccc(C(F)(F)F)c1)c2=O ZINC000016741999 207077392 /nfs/dbraw/zinc/07/73/92/207077392.db2.gz NQTCSHWCYVYLPL-UHFFFAOYSA-N 0 0 396.328 3.198 50 30 GGEARN N#Cc1c(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)sc2c1CCCC2 ZINC000016004811 207070748 /nfs/dbraw/zinc/07/07/48/207070748.db2.gz JLUAVKKEKXEQKB-ZIAGYGMSSA-N 0 0 385.489 3.002 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)cc1Cl ZINC000017078043 207082994 /nfs/dbraw/zinc/08/29/94/207082994.db2.gz AQLYYMLYSRJENN-UQHVFFSPSA-N 0 0 382.243 3.249 50 30 GGEARN Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3ccccc3)CC2)n1 ZINC000017440306 207089692 /nfs/dbraw/zinc/08/96/92/207089692.db2.gz SCZRWQIPLHDASR-UHFFFAOYSA-N 0 0 380.517 3.007 50 30 GGEARN COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)c1 ZINC000018107180 207091905 /nfs/dbraw/zinc/09/19/05/207091905.db2.gz LUKHVYWOHOTHHJ-BWORXHKJSA-N 0 0 387.436 3.424 50 30 GGEARN COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccc(F)cc2)CC(=O)N1C ZINC000018062422 207092305 /nfs/dbraw/zinc/09/23/05/207092305.db2.gz FKXLYBFRCPUMMH-VFOOBRQFSA-N 0 0 387.436 3.424 50 30 GGEARN CNC(=O)[C@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000018105924 207092390 /nfs/dbraw/zinc/09/23/90/207092390.db2.gz CNYRTTRWZBTMOP-GLEDVZQVSA-N 0 0 381.501 3.387 50 30 GGEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000018029836 207092454 /nfs/dbraw/zinc/09/24/54/207092454.db2.gz NFSIVBLWVXWDNZ-IBGZPJMESA-N 0 0 379.412 3.468 50 30 GGEARN C[C@@H]1CN(/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)C[C@H](C)O1 ZINC000018038215 207092652 /nfs/dbraw/zinc/09/26/52/207092652.db2.gz GOFXOKCISOJMAB-FMCKIIILSA-N 0 0 376.453 3.070 50 30 GGEARN N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc1N ZINC000018191096 207093499 /nfs/dbraw/zinc/09/34/99/207093499.db2.gz CZBQSDNGYWTYHD-UHFFFAOYSA-N 0 0 378.244 3.445 50 30 GGEARN COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccc(F)cc2)CC(=O)N1C ZINC000018181673 207094207 /nfs/dbraw/zinc/09/42/07/207094207.db2.gz FKXLYBFRCPUMMH-BWORXHKJSA-N 0 0 387.436 3.424 50 30 GGEARN CC1(C)CC(=O)C2C(=Nc3nc(N)nn3[C@H]2c2ccccc2Br)C1 ZINC000018200683 207094784 /nfs/dbraw/zinc/09/47/84/207094784.db2.gz UBRHBOPMSHVRJL-AWEZNQCLSA-N 0 0 388.269 3.281 50 30 GGEARN CC(C)c1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000018201165 207095255 /nfs/dbraw/zinc/09/52/55/207095255.db2.gz ILGLMCJUDMNNHJ-MRXNPFEDSA-N 0 0 385.423 3.352 50 30 GGEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc(O)c(O)c3)C12 ZINC000018197606 207095455 /nfs/dbraw/zinc/09/54/55/207095455.db2.gz ODYPFVJSPDUUCM-VOJFVSQTSA-N 0 0 380.429 3.167 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccco3)C2)cc1OC ZINC000018218034 207095538 /nfs/dbraw/zinc/09/55/38/207095538.db2.gz LNHZWBGOBBBYFG-RNODOKPDSA-N 0 0 392.415 3.304 50 30 GGEARN CC(C)c1ccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000018201163 207095674 /nfs/dbraw/zinc/09/56/74/207095674.db2.gz ILGLMCJUDMNNHJ-INIZCTEOSA-N 0 0 385.423 3.352 50 30 GGEARN Cc1ccc2c3c1/C(=N\NC(N)=S)C(=O)N3C(C)(C)C[C@]2(C)c1ccccc1 ZINC000018210702 207096038 /nfs/dbraw/zinc/09/60/38/207096038.db2.gz AEDXTADOCCHRIO-PCCDRTMGSA-N 0 0 392.528 3.367 50 30 GGEARN COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(N4CCOCC4)o3)S2)cc1 ZINC000018272536 207098000 /nfs/dbraw/zinc/09/80/00/207098000.db2.gz GTGGNNJXADTDNR-VBKFSLOCSA-N 0 0 385.445 3.016 50 30 GGEARN COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1OC(C)=O ZINC000019210248 207106281 /nfs/dbraw/zinc/10/62/81/207106281.db2.gz KWFFDFLKQDIRQK-HZHRSRAPSA-N 0 0 381.476 3.081 50 30 GGEARN N#Cc1c2nc3ccccc3n2c(NCCCN2CCOCC2)c2c1CCCC2 ZINC000019807859 207162198 /nfs/dbraw/zinc/16/21/98/207162198.db2.gz AKZYJTBWIYLHML-UHFFFAOYSA-N 0 0 389.503 3.372 50 30 GGEARN N#Cc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1 ZINC000019799161 207162613 /nfs/dbraw/zinc/16/26/13/207162613.db2.gz JXOMQFWDACENAW-UHFFFAOYSA-N 0 0 391.500 3.263 50 30 GGEARN N#Cc1ccccc1CSc1nnc(CN2CCOCC2)n1-c1ccccc1 ZINC000019799155 207162651 /nfs/dbraw/zinc/16/26/51/207162651.db2.gz NRMPUYRPIHYGMR-UHFFFAOYSA-N 0 0 391.500 3.263 50 30 GGEARN N#Cc1cc2c(N)c(C(=O)Nc3cccc(Br)c3)sc2nc1N ZINC000019852169 207165631 /nfs/dbraw/zinc/16/56/31/207165631.db2.gz GNSDVWLTDCOTPP-UHFFFAOYSA-N 0 0 388.250 3.347 50 30 GGEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccc(Br)cc1 ZINC000019933110 207172331 /nfs/dbraw/zinc/17/23/31/207172331.db2.gz UYWLXERNAWSTFY-UHFFFAOYSA-N 0 0 398.245 3.188 50 30 GGEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000020358395 207190149 /nfs/dbraw/zinc/19/01/49/207190149.db2.gz JSURUBARJYFZKZ-XWSJACJDSA-N 0 0 375.815 3.379 50 30 GGEARN CN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000020432562 207191456 /nfs/dbraw/zinc/19/14/56/207191456.db2.gz BXKGLLLSZMXQNE-GONBZBRSSA-N 0 0 379.372 3.485 50 30 GGEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000020443869 207193084 /nfs/dbraw/zinc/19/30/84/207193084.db2.gz LXEWNQWGJYWELY-XWSJACJDSA-N 0 0 375.815 3.379 50 30 GGEARN Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020647990 207209376 /nfs/dbraw/zinc/20/93/76/207209376.db2.gz TVHMYNWVIDRTHV-UHFFFAOYSA-N 0 0 396.535 3.342 50 30 GGEARN N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2 ZINC000020676307 207210150 /nfs/dbraw/zinc/21/01/50/207210150.db2.gz QBTUKQKTXYTWPD-UHFFFAOYSA-N 0 0 384.443 3.364 50 30 in-vitro GGEARN CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N ZINC000022863410 207262993 /nfs/dbraw/zinc/26/29/93/207262993.db2.gz VXSYOTWMARIFQS-UHFFFAOYSA-N 0 0 382.445 3.128 50 30 GGEARN C=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCCCC2)n1 ZINC000003091972 207309496 /nfs/dbraw/zinc/30/94/96/207309496.db2.gz CFIRYMNDJMBXIE-UHFFFAOYSA-N 0 0 385.312 3.332 50 30 GGEARN Cc1cccn2c(=O)c(/C=N/O)c(N3CCC(Cc4ccccc4)CC3)nc12 ZINC000026779546 207319121 /nfs/dbraw/zinc/31/91/21/207319121.db2.gz MUMGVCOAYFHRTG-HZHRSRAPSA-N 0 0 376.460 3.270 50 30 GGEARN COc1ccc(CNC(=O)CCNc2oc(-c3ccccc3)nc2C#N)cc1 ZINC000032622258 207398789 /nfs/dbraw/zinc/39/87/89/207398789.db2.gz FTINUIKGDGFWMZ-UHFFFAOYSA-N 0 0 376.416 3.340 50 30 GGEARN COC(=O)c1ccc(COc2ccc(/C=C/C(C)=N/NC(N)=S)cc2)cc1 ZINC000035387483 207488401 /nfs/dbraw/zinc/48/84/01/207488401.db2.gz VNMLLSNSUDHLNN-DQGRHAAVSA-N 0 0 383.473 3.275 50 30 GGEARN COc1ccc([C@@H]2c3ccc(N)cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC ZINC000036559236 207529855 /nfs/dbraw/zinc/52/98/55/207529855.db2.gz TYIPNWNFDYQYJX-QGZVFWFLSA-N 0 0 389.415 3.003 50 30 GGEARN Cc1oc(-c2nc(C#N)c(NC3CC3)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040268724 207592913 /nfs/dbraw/zinc/59/29/13/207592913.db2.gz QOUHJEKVMUTVDB-UHFFFAOYSA-N 0 0 390.465 3.254 50 30 GGEARN CC(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1c1ccc(-c2ccc(C#N)s2)cc1 ZINC000043207558 207630448 /nfs/dbraw/zinc/63/04/48/207630448.db2.gz FFAGHPLLBXWCSF-MSOLQXFVSA-N 0 0 390.530 3.487 50 30 in-vitro GGEARN Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(C(C)C)c(=O)c2[nH]1 ZINC000067236124 207883415 /nfs/dbraw/zinc/88/34/15/207883415.db2.gz BSGNMRJNPKRAPX-UHFFFAOYSA-N 0 0 381.461 3.216 50 30 GGEARN COc1cccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(C#N)c(N)n2)c1 ZINC000067855354 207911145 /nfs/dbraw/zinc/91/11/45/207911145.db2.gz SDJNRJWPLAVBRJ-UHFFFAOYSA-N 0 0 379.441 3.282 50 30 GGEARN N#Cc1c(N)nc(-c2cc[nH]c2)cc1-c1cccn1S(=O)(=O)c1ccccc1 ZINC000071708149 207943405 /nfs/dbraw/zinc/94/34/05/207943405.db2.gz MQHFYOFMKAPQSU-UHFFFAOYSA-N 0 0 389.440 3.236 50 30 GGEARN CCCn1c(N)c2c(cc(-c3ccc(C)cc3)n(CCC)c2=O)c(C#N)c1=O ZINC000068754887 207922677 /nfs/dbraw/zinc/92/26/77/207922677.db2.gz IXEJTEWXSRRWPZ-UHFFFAOYSA-N 0 0 376.460 3.413 50 30 GGEARN CCn1nc(C)c(-c2cc(-c3cnc(NC(C)C)nc3)c(C#N)c(N)n2)c1C ZINC000071761459 207953487 /nfs/dbraw/zinc/95/34/87/207953487.db2.gz GKADWPRZURTWMK-UHFFFAOYSA-N 0 0 376.468 3.313 50 30 GGEARN CCOC(=O)N1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccccc3OC)c12 ZINC000071776412 207961003 /nfs/dbraw/zinc/96/10/03/207961003.db2.gz CVOGLRNKQZSYSZ-BLLLJJGKSA-N 0 0 378.432 3.429 50 30 GGEARN Cc1cc(F)ccc1-c1c(C#N)c(N)nc2c1CN(C(=O)c1cccnc1)CC2 ZINC000072154276 207982372 /nfs/dbraw/zinc/98/23/72/207982372.db2.gz PIHUNVANWVILHC-UHFFFAOYSA-N 0 0 387.418 3.244 50 30 GGEARN COc1ccc(NC(=O)N2CCCN(Cc3cccc(F)c3)CC2)cc1C#N ZINC000096160751 208278271 /nfs/dbraw/zinc/27/82/71/208278271.db2.gz BWMUCXZLVDLYFM-UHFFFAOYSA-N 0 0 382.439 3.446 50 30 GGEARN N#Cc1ccc(-n2nc([C@@H]3CCOC3)nc2CCc2n[nH]c3c2CCCC3)cc1 ZINC000096137651 208267706 /nfs/dbraw/zinc/26/77/06/208267706.db2.gz RRNUNLLOLDLWCL-MRXNPFEDSA-N 0 0 388.475 3.030 50 30 GGEARN COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)c1 ZINC000097759512 208361896 /nfs/dbraw/zinc/36/18/96/208361896.db2.gz WGWDBMPSDCGWMQ-XOMICKMZSA-N 0 0 387.436 3.424 50 30 GGEARN O=S(=O)([N-]c1ccc(Cl)nn1)c1ccc(/N=C/c2ccccc2O)cc1 ZINC000100457139 208376751 /nfs/dbraw/zinc/37/67/51/208376751.db2.gz PTPZVGGAWQLHDD-YBFXNURJSA-N 0 0 388.836 3.387 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000100885232 208382359 /nfs/dbraw/zinc/38/23/59/208382359.db2.gz VPDJKEMSMBOBDT-HNNXBMFYSA-N 0 0 399.472 3.161 50 30 GGEARN CCCCc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000100937075 208382539 /nfs/dbraw/zinc/38/25/39/208382539.db2.gz AEAODYJICOXTLQ-NNGLLJABSA-N 0 0 394.562 3.287 50 30 GGEARN CCCCc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000100937071 208383725 /nfs/dbraw/zinc/38/37/25/208383725.db2.gz AEAODYJICOXTLQ-UOOAFGRTSA-N 0 0 394.562 3.287 50 30 GGEARN C/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O ZINC000101156438 208386951 /nfs/dbraw/zinc/38/69/51/208386951.db2.gz OTRWFVJWMNHJSJ-UNOMPAQXSA-N 0 0 385.401 3.156 50 30 GGEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccccc2Cl)c2ccccc21 ZINC000001889190 208498366 /nfs/dbraw/zinc/49/83/66/208498366.db2.gz UPVKSAOHUJXKEA-ZCXUNETKSA-N 0 0 396.830 3.393 50 30 GGEARN COc1ccc(/C=N/N=C2/SCC(=O)N2Cc2ccc(F)cc2)c(OC)c1 ZINC000002342725 208502870 /nfs/dbraw/zinc/50/28/70/208502870.db2.gz KQGPFQKXVQDGJL-UIEFACPBSA-N 0 0 387.436 3.308 50 30 GGEARN C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C#N)cc2)C1 ZINC000004264004 208540316 /nfs/dbraw/zinc/54/03/16/208540316.db2.gz YCSKQTZGVJQLBX-HNNXBMFYSA-N 0 0 383.473 3.231 50 30 GGEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000005303155 208670040 /nfs/dbraw/zinc/67/00/40/208670040.db2.gz WOKHJGHJZFGSLS-LHANULRTSA-N 0 0 380.535 3.067 50 30 GGEARN CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973753 208708586 /nfs/dbraw/zinc/70/85/86/208708586.db2.gz JQDFYTFTHOJDRS-CBFHDUEPSA-N 0 0 380.422 3.100 50 30 GGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)C1CCCCC1 ZINC000015894438 208795473 /nfs/dbraw/zinc/79/54/73/208795473.db2.gz ROYVTCJARCSFKX-HYLQGWQCSA-N 0 0 396.509 3.007 50 30 GGEARN N#Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F ZINC000016651427 208798017 /nfs/dbraw/zinc/79/80/17/208798017.db2.gz SEXFTAHRXAEZFB-UHFFFAOYSA-N 0 0 387.436 3.124 50 30 GGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)C1CCCCC1 ZINC000018036751 208800908 /nfs/dbraw/zinc/80/09/08/208800908.db2.gz ROYVTCJARCSFKX-VXAPJYQHSA-N 0 0 396.509 3.007 50 30 GGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1/C=C/c1ccccc1OC ZINC000002695576 208816838 /nfs/dbraw/zinc/81/68/38/208816838.db2.gz DMBUKPASTZSSQC-ZNFPLGDCSA-N 0 0 398.484 3.415 50 30 GGEARN N#Cc1cccnc1OC1CCN(C(=O)CSc2nc3ccccc3o2)CC1 ZINC000211076811 208816983 /nfs/dbraw/zinc/81/69/83/208816983.db2.gz XAZCUYWIFQHGHD-UHFFFAOYSA-N 0 0 394.456 3.257 50 30 GGEARN Cc1ccc(CCC(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cc1C ZINC000219329337 208846454 /nfs/dbraw/zinc/84/64/54/208846454.db2.gz LNNMNTYQBSLJKN-FGZHOGPDSA-N 0 0 378.472 3.460 50 30 GGEARN C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(OC)cc1 ZINC000002898958 208865200 /nfs/dbraw/zinc/86/52/00/208865200.db2.gz UUCFRCZZLMQCGO-QGOAFFKASA-N 0 0 382.372 3.104 50 30 GGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000002853423 208865398 /nfs/dbraw/zinc/86/53/98/208865398.db2.gz ILJKMXGNTFSGPQ-CQSZACIVSA-N 0 0 397.862 3.247 50 30 GGEARN N#Cc1nc(-c2cccc(F)c2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032124473 208988269 /nfs/dbraw/zinc/98/82/69/208988269.db2.gz OWXCENZWYMLYHR-HIFRSBDPSA-N 0 0 376.391 3.138 50 30 biogenic GGEARN COc1cc2c(c3oc(=O)c(CC(=O)N(C)CCC#N)c(C)c13)CCC(C)(C)O2 ZINC000013689129 533152152 /nfs/dbraw/zinc/15/21/52/533152152.db2.gz BDXOVRADWSEVAS-UHFFFAOYSA-N 0 0 398.459 3.128 50 30 GGEARN O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1cccc(Cl)c1 ZINC000006057796 220915849 /nfs/dbraw/zinc/91/58/49/220915849.db2.gz YKYTVJZJXKPYGZ-RPJLVFAOSA-N 0 0 388.836 3.412 50 30 GGEARN CC[C@](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)(OC)c1ccccc1 ZINC000096123807 209012548 /nfs/dbraw/zinc/01/25/48/209012548.db2.gz HHOJCAVLLPIVHZ-HXUWFJFHSA-N 0 0 385.851 3.218 50 30 GGEARN COc1ccc2oc(C(=O)N[C@H]3CC[C@H](Oc4nccnc4C#N)CC3)cc2c1 ZINC000245039099 209026852 /nfs/dbraw/zinc/02/68/52/209026852.db2.gz OFFNXYSBPLZDJX-SHTZXODSSA-N 0 0 392.415 3.223 50 30 GGEARN Cc1nc(CCNC(=O)c2cccc(-c3cccnc3C#N)c2)nc2c1CCC2 ZINC000299778381 209087536 /nfs/dbraw/zinc/08/75/36/209087536.db2.gz MUCKHRNHJWYRAK-UHFFFAOYSA-N 0 0 383.455 3.180 50 30 GGEARN Cc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1 ZINC000080345664 136173311 /nfs/dbraw/zinc/17/33/11/136173311.db2.gz BBBNPCQLIRXEGU-UHFFFAOYSA-N 0 0 375.436 3.023 50 30 GGEARN CSc1cccc(CC(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@H]2C)c1 ZINC000082120741 136173836 /nfs/dbraw/zinc/17/38/36/136173836.db2.gz VHMGKKTVQHONPI-OAHLLOKOSA-N 0 0 379.485 3.087 50 30 GGEARN C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1ccc(OC(F)F)cc1 ZINC000082137596 136174048 /nfs/dbraw/zinc/17/40/48/136174048.db2.gz WHQNRUBVAXATHR-CYBMUJFWSA-N 0 0 385.370 3.037 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C ZINC000257348685 209080899 /nfs/dbraw/zinc/08/08/99/209080899.db2.gz HYPKNITXJMDRAR-MRKIQIIMSA-N 0 0 390.520 3.270 50 30 GGEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C ZINC000257357248 209081223 /nfs/dbraw/zinc/08/12/23/209081223.db2.gz MVSNUOQYIMBCLK-NXSJEILUSA-N 0 0 390.520 3.412 50 30 GGEARN CCOC(=O)c1cc(Br)c(C#N)c(I)c1 ZINC000263623337 209081589 /nfs/dbraw/zinc/08/15/89/209081589.db2.gz GQLUNVKJQODIKW-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CCOC(=O)c1cc(I)c(Br)c(C#N)c1 ZINC000263625344 209082000 /nfs/dbraw/zinc/08/20/00/209082000.db2.gz YYVMTYPEXKTIIX-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CCOC(=O)c1c(Br)cc(I)cc1C#N ZINC000263624187 209082742 /nfs/dbraw/zinc/08/27/42/209082742.db2.gz ODRUHVAGNZDUOM-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CCOC(=O)c1cc(C#N)cc(Br)c1I ZINC000263622751 209082610 /nfs/dbraw/zinc/08/26/10/209082610.db2.gz ANYSHZAWECMBOW-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN C#CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2ncccn2)cc1 ZINC000020729187 518329438 /nfs/dbraw/zinc/32/94/38/518329438.db2.gz ZUFPUARJRUZCSB-SFHVURJKSA-N 0 0 391.456 3.407 50 30 GGEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)c1 ZINC000032103711 518332489 /nfs/dbraw/zinc/33/24/89/518332489.db2.gz SCCUPZUYSBMSCL-INIZCTEOSA-N 0 0 389.415 3.115 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000100910331 518341901 /nfs/dbraw/zinc/34/19/01/518341901.db2.gz VMECIKGTEGJZLR-VXPUYCOJSA-N 0 0 381.413 3.384 50 30 GGEARN C#CCn1c2cc3c(cc2s/c1=N\C(=O)CCc1ccccc1)OCCO3 ZINC000101035397 518342782 /nfs/dbraw/zinc/34/27/82/518342782.db2.gz DIIMVBIPCZQJKY-DQRAZIAOSA-N 0 0 378.453 3.167 50 30 GGEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)/C=C/c1cccs1 ZINC000100875838 518343444 /nfs/dbraw/zinc/34/34/44/518343444.db2.gz GKKBSSKRKCGNQR-MBTKWPSXSA-N 0 0 381.482 3.497 50 30 GGEARN C#CCn1c2ccc(OCC)cc2s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100875918 518343604 /nfs/dbraw/zinc/34/36/04/518343604.db2.gz XHRYEOJOQWXVSZ-DQRAZIAOSA-N 0 0 396.468 3.493 50 30 GGEARN C(=N/N=C(/c1ccccc1)C12CN3CN(CN(C3)C1)C2)\c1cccc2ccccc12 ZINC000096430098 518375525 /nfs/dbraw/zinc/37/55/25/518375525.db2.gz YROMXNJLSTWOSP-MUSIHDLKSA-N 0 0 395.510 3.469 50 30 GGEARN C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1ccc(NS(C)(=O)=O)cc1 ZINC000017081467 518463056 /nfs/dbraw/zinc/46/30/56/518463056.db2.gz ITCQHAPZBFLZJJ-KEBDBYFISA-N 0 0 398.460 3.047 50 30 GGEARN Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC(C#N)CC3)csc2C1 ZINC000426424252 534362201 /nfs/dbraw/zinc/36/22/01/534362201.db2.gz LAIAROASSQYQSE-UHFFFAOYSA-N 0 0 384.505 3.287 50 30 GGEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)Cc3ccccc3C)CC2)C1=O ZINC000014887948 518602438 /nfs/dbraw/zinc/60/24/38/518602438.db2.gz FQBWEAQWXHSWOC-HSZRJFAPSA-N 0 0 397.519 3.053 50 30 GGEARN C=C1[C@H](C(=O)Nc2ccc(N(C)C)cc2)[C@@H]1C(=O)Nc1ccc(N(C)C)cc1 ZINC000012618350 518669326 /nfs/dbraw/zinc/66/93/26/518669326.db2.gz NKRUYCRTWIOVKU-BGYRXZFFSA-N 0 0 378.476 3.198 50 30 GGEARN C=CCN(C(=O)/C=C/c1cnn(CC)c1C)c1nc(C)c(C(=O)OCC)s1 ZINC000017079356 518730288 /nfs/dbraw/zinc/73/02/88/518730288.db2.gz IJCZDWINDZUEEW-MDZDMXLPSA-N 0 0 388.493 3.385 50 30 GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000003893177 518770898 /nfs/dbraw/zinc/77/08/98/518770898.db2.gz GABRFRZVNHDYMU-IRXDYDNUSA-N 0 0 376.522 3.167 50 30 GGEARN C=CCN(Cc1ccccc1OC)C(=O)c1c(C)c(C)sc1-n1cnnn1 ZINC000055368675 518787401 /nfs/dbraw/zinc/78/74/01/518787401.db2.gz PPDLZGUMKBLGLM-UHFFFAOYSA-N 0 0 383.477 3.178 50 30 GGEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC ZINC000005445645 518835190 /nfs/dbraw/zinc/83/51/90/518835190.db2.gz SCQZZCUDTFRCHW-IBGZPJMESA-N 0 0 379.412 3.468 50 30 GGEARN C=CCN1CCN(C(=O)c2coc(COc3ccc4sc(C)nc4c3)n2)CC1 ZINC000067774098 518865375 /nfs/dbraw/zinc/86/53/75/518865375.db2.gz LFHMPXUAQZQZKF-UHFFFAOYSA-N 0 0 398.488 3.116 50 30 GGEARN C=CCNC(=O)Nc1nc(CSCC(=O)Nc2ccc(OC)cc2)cs1 ZINC000036709089 518911848 /nfs/dbraw/zinc/91/18/48/518911848.db2.gz IIBOYMVPXWDDLG-UHFFFAOYSA-N 0 0 392.506 3.331 50 30 GGEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCCCC)c(OC)c1 ZINC000028290305 518971982 /nfs/dbraw/zinc/97/19/82/518971982.db2.gz WJHRWDAQKUUFKX-SFHVURJKSA-N 0 0 390.505 3.396 50 30 GGEARN C=CCOc1c(Cl)cc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000002878112 519005228 /nfs/dbraw/zinc/00/52/28/519005228.db2.gz JUQRYMLMHASXAO-UHFFFAOYSA-N 0 0 382.869 3.173 50 30 GGEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)cc1 ZINC000013787660 519016613 /nfs/dbraw/zinc/01/66/13/519016613.db2.gz CJLGMFXIPYNQRY-VBKFSLOCSA-N 0 0 397.481 3.193 50 30 GGEARN C=CCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2[nH]cnc2C)C3)c1 ZINC000095376706 519052651 /nfs/dbraw/zinc/05/26/51/519052651.db2.gz OCMUGUBWFVHFDG-PKOBYXMFSA-N 0 0 380.492 3.020 50 30 GGEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccccc3C)nn2c1=O ZINC000002323255 519065685 /nfs/dbraw/zinc/06/56/85/519065685.db2.gz XQBRTSCEVALHKK-AQTBWJFISA-N 0 0 375.453 3.239 50 30 GGEARN C=CCOc1ccccc1C(=O)N1CCC(Cc2nnc(SC)n2C)CC1 ZINC000055243553 519065720 /nfs/dbraw/zinc/06/57/20/519065720.db2.gz XFGUCFLHRLGGNK-UHFFFAOYSA-N 0 0 386.521 3.197 50 30 GGEARN C=CCc1cccc2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c(=O)oc21 ZINC000004426521 519143094 /nfs/dbraw/zinc/14/30/94/519143094.db2.gz PHUAVMOPVZMLOC-UHFFFAOYSA-N 0 0 393.351 3.469 50 30 GGEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)N1CCCCC1)CCC3 ZINC000000907752 519159571 /nfs/dbraw/zinc/15/95/71/519159571.db2.gz INKJYVQZIKRHFG-UHFFFAOYSA-N 0 0 389.546 3.237 50 30 GGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004552564 519160686 /nfs/dbraw/zinc/16/06/86/519160686.db2.gz UUSNRAWENCHUAD-UHFFFAOYSA-N 0 0 396.428 3.222 50 30 GGEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000009327831 519182274 /nfs/dbraw/zinc/18/22/74/519182274.db2.gz GTSCDKYBGSEIHR-UHFFFAOYSA-N 0 0 399.432 3.188 50 30 GGEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)NCc1ccccc1 ZINC000001123254 519192410 /nfs/dbraw/zinc/19/24/10/519192410.db2.gz XYWCTRFCHBBIPC-UHFFFAOYSA-N 0 0 378.501 3.463 50 30 GGEARN C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2c3ccccc3[nH]c2c1=O ZINC000005106749 519201466 /nfs/dbraw/zinc/20/14/66/519201466.db2.gz KAVCZIDRLUCEPQ-UHFFFAOYSA-N 0 0 396.516 3.414 50 30 GGEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccco1 ZINC000013567149 519202866 /nfs/dbraw/zinc/20/28/66/519202866.db2.gz JRIQGRPXFMIIPB-UHFFFAOYSA-N 0 0 380.473 3.401 50 30 GGEARN C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc2ccccc2o1 ZINC000010861037 519207729 /nfs/dbraw/zinc/20/77/29/519207729.db2.gz NUOARPSTOQOXBO-OAHLLOKOSA-N 0 0 398.488 3.265 50 30 GGEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cnccn1 ZINC000002369445 519211097 /nfs/dbraw/zinc/21/10/97/519211097.db2.gz FWFJGXBLOLBGPM-UHFFFAOYSA-N 0 0 380.477 3.269 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccccn1 ZINC000006699248 519217090 /nfs/dbraw/zinc/21/70/90/519217090.db2.gz AHPPGEPUTMRUEX-UHFFFAOYSA-N 0 0 386.868 3.305 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccnc1 ZINC000009304402 519225528 /nfs/dbraw/zinc/22/55/28/519225528.db2.gz VMHCXPQDEMWHBB-UHFFFAOYSA-N 0 0 386.506 3.330 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccncc1 ZINC000010277681 519225950 /nfs/dbraw/zinc/22/59/50/519225950.db2.gz TVOBGXWZGALYSA-UHFFFAOYSA-N 0 0 386.506 3.330 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1cc2ccccc2o1 ZINC000004816369 519226901 /nfs/dbraw/zinc/22/69/01/519226901.db2.gz RCZUHRPITWWXAW-UHFFFAOYSA-N 0 0 398.473 3.460 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccccc1Cl ZINC000017080308 519227595 /nfs/dbraw/zinc/22/75/95/519227595.db2.gz HKWRTRGTHOOJLN-UHFFFAOYSA-N 0 0 392.897 3.367 50 30 GGEARN C=CCn1c2c(cccc2F)s/c1=N\C(=O)c1ccccc1S(C)(=O)=O ZINC000101041727 519260112 /nfs/dbraw/zinc/26/01/12/519260112.db2.gz BRMIZJYKDDABID-ZZEZOPTASA-N 0 0 390.461 3.173 50 30 GGEARN C=CCn1c2ccc(OC)cc2s/c1=N\C(=O)[C@H]1COc2ccccc2O1 ZINC000100874988 519262591 /nfs/dbraw/zinc/26/25/91/519262591.db2.gz PDBZEIWPFJXGPS-QBEKEKFNSA-N 0 0 382.441 3.165 50 30 GGEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccccc1[N+](=O)[O-] ZINC000100874937 519262791 /nfs/dbraw/zinc/26/27/91/519262791.db2.gz MGPDFTOPSFZHJK-VZCXRCSSSA-N 0 0 396.428 3.497 50 30 GGEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 ZINC000019921438 519330910 /nfs/dbraw/zinc/33/09/10/519330910.db2.gz OSIQZCAEJAENEG-RMKNXTFCSA-N 0 0 388.511 3.280 50 30 GGEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC(c3nccn3CC3CC3)CC2)c1 ZINC000095497620 519332009 /nfs/dbraw/zinc/33/20/09/519332009.db2.gz ANURXKIXMFVGCI-UHFFFAOYSA-N 0 0 391.515 3.435 50 30 GGEARN CC(C)(O)C#Cc1cccc(C(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)c1 ZINC000055099465 519332330 /nfs/dbraw/zinc/33/23/30/519332330.db2.gz ORKQTHXQGHQTKS-NRFANRHFSA-N 0 0 378.472 3.025 50 30 GGEARN CC(C)(O)C#Cc1cccc(C(=O)N(Cc2ccccn2)C[C@H]2CCCO2)c1 ZINC000055099467 519332377 /nfs/dbraw/zinc/33/23/77/519332377.db2.gz ORKQTHXQGHQTKS-OAQYLSRUSA-N 0 0 378.472 3.025 50 30 GGEARN CC(=O)C1=C(C)N[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019325653 519366036 /nfs/dbraw/zinc/36/60/36/519366036.db2.gz OUBTXSONBROKEO-RTBURBONSA-N 0 0 382.376 3.299 50 30 GGEARN CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)CC(C)C)C(F)(F)F ZINC000012402669 519366880 /nfs/dbraw/zinc/36/68/80/519366880.db2.gz YOVUDRVXBWBXFW-GOSISDBHSA-N 0 0 388.430 3.488 50 30 GGEARN CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)CC(C)C)C(F)(F)F ZINC000012402670 519367042 /nfs/dbraw/zinc/36/70/42/519367042.db2.gz YOVUDRVXBWBXFW-SFHVURJKSA-N 0 0 388.430 3.488 50 30 GGEARN CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N=C1NCCS1 ZINC000004993501 519383099 /nfs/dbraw/zinc/38/30/99/519383099.db2.gz COKJZPXBVOPLNJ-HQHQJUQOSA-N 0 0 391.581 3.343 50 30 GGEARN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000101302405 519572319 /nfs/dbraw/zinc/57/23/19/519572319.db2.gz NCJMZROTOYPMFB-ZNWLFMFGSA-N 0 0 394.562 3.458 50 30 GGEARN CC(C)N1CCCn2nc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc2C1 ZINC000065531770 519678805 /nfs/dbraw/zinc/67/88/05/519678805.db2.gz WLUIWRVIXDBRQQ-UHFFFAOYSA-N 0 0 391.519 3.195 50 30 GGEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253497559 519755339 /nfs/dbraw/zinc/75/53/39/519755339.db2.gz HPAKILCZTKWIFK-RBNCMVKRSA-N 0 0 388.504 3.382 50 30 biogenic GGEARN CCNC(=S)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1 ZINC000002521998 519902771 /nfs/dbraw/zinc/90/27/71/519902771.db2.gz GRPQUUQCKJZJHP-AXBPCONUSA-N 0 0 383.473 3.132 50 30 GGEARN CCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2)c(OCC)c1 ZINC000004551784 519902820 /nfs/dbraw/zinc/90/28/20/519902820.db2.gz MNCPNQHABFPUSH-PXLXIMEGSA-N 0 0 387.505 3.361 50 30 GGEARN CCCCCCCCCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C ZINC000033353094 520028059 /nfs/dbraw/zinc/02/80/59/520028059.db2.gz DGHRDNCOGJPDQJ-AWEZNQCLSA-N 0 0 396.557 3.037 50 30 biogenic GGEARN CCCCCCCCCn1c(N=NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000102296229 520031434 /nfs/dbraw/zinc/03/14/34/520031434.db2.gz AZCNLWCPMCRFCX-HYARGMPZSA-N 0 0 376.505 3.372 50 30 GGEARN CC1(C)CC(=O)C(=CNCC2CCN(C(=O)Nc3ccccc3)CC2)C(=O)C1 ZINC000100567663 520252422 /nfs/dbraw/zinc/25/24/22/520252422.db2.gz HGZIMFKFEXPHKM-UHFFFAOYSA-N 0 0 383.492 3.362 50 30 GGEARN CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/NC(N)=S ZINC000100118778 520545594 /nfs/dbraw/zinc/54/55/94/520545594.db2.gz KCQWEMJSGSNCTJ-UYSKRRQASA-N 0 0 378.501 3.059 50 30 GGEARN CCO[C@](F)(C(F)(F)F)C(F)(F)O[C@](F)(CC(F)(F)F)C1=NCCN1 ZINC000097949681 520588863 /nfs/dbraw/zinc/58/88/63/520588863.db2.gz GJAJOZGKSUZEQO-VXNVDRBHSA-N 0 0 394.209 3.480 50 30 GGEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/c2cccnc2)C(=S)SC1(C)C ZINC000004795109 520635103 /nfs/dbraw/zinc/63/51/03/520635103.db2.gz ZSWBHMSXAGLURZ-OTGIAGGSSA-N 0 0 381.527 3.055 50 30 GGEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCCO ZINC000020500894 520689903 /nfs/dbraw/zinc/68/99/03/520689903.db2.gz RMBRZSGEUBTZSL-UHFFFAOYSA-N 0 0 397.471 3.157 50 30 GGEARN CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000006783980 520783885 /nfs/dbraw/zinc/78/38/85/520783885.db2.gz YAFWTQRMJNQLJU-IBGZPJMESA-N 0 0 397.427 3.016 50 30 GGEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000020028816 520793584 /nfs/dbraw/zinc/79/35/84/520793584.db2.gz ODTDCIUSBOZBIQ-OAQYLSRUSA-N 0 0 394.471 3.396 50 30 GGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100074341 520825366 /nfs/dbraw/zinc/82/53/66/520825366.db2.gz HZERHYRRUCVMGY-JXFKEZNVSA-N 0 0 396.487 3.408 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(O)c2)cc1 ZINC000013004608 520877470 /nfs/dbraw/zinc/87/74/70/520877470.db2.gz ILQDIOHUGTWKJN-LJQANCHMSA-N 0 0 397.427 3.016 50 30 GGEARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=NN=c1[nH]c2ccccc2s1 ZINC000101379370 520895863 /nfs/dbraw/zinc/89/58/63/520895863.db2.gz PZMULTUPPXYPDS-XDJHFCHBSA-N 0 0 380.389 3.395 50 30 GGEARN CCOC(=O)N1C[C@@H](C)C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]1C ZINC000031871146 520971795 /nfs/dbraw/zinc/97/17/95/520971795.db2.gz UHQXUOPXEWVVTK-URDLNDTPSA-N 0 0 379.373 3.158 50 30 GGEARN CCOC(=O)N1C[C@H](C)C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]1C ZINC000031871155 520972889 /nfs/dbraw/zinc/97/28/89/520972889.db2.gz UHQXUOPXEWVVTK-ZOTSVIKBSA-N 0 0 379.373 3.158 50 30 GGEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000009531517 521033345 /nfs/dbraw/zinc/03/33/45/521033345.db2.gz LWXFZUXGJARORJ-WDDBSPGISA-N 0 0 382.368 3.362 50 30 GGEARN CCOc1cccc(/C=N/c2ccc(N3CCOCC3)c(C(=O)OC)c2)c1O ZINC000102414059 521316440 /nfs/dbraw/zinc/31/64/40/521316440.db2.gz KRHMLIOHKJDEMZ-HYARGMPZSA-N 0 0 384.432 3.165 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)c1 ZINC000006134352 521317136 /nfs/dbraw/zinc/31/71/36/521317136.db2.gz FBLNYKZTPZEMSH-LJQANCHMSA-N 0 0 396.443 3.095 50 30 GGEARN CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=[NH+]Cc1ccncc1 ZINC000101392229 521325453 /nfs/dbraw/zinc/32/54/53/521325453.db2.gz GZCOYUCDOZDRGO-HYARGMPZSA-N 0 0 379.420 3.431 50 30 GGEARN CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCN(Cc1ccccc1)C2 ZINC000020102042 521406167 /nfs/dbraw/zinc/40/61/67/521406167.db2.gz GTJZMJNRMDXPOE-UHFFFAOYSA-N 0 0 383.473 3.335 50 30 GGEARN CCOC(=O)c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccccc3)o2)cc1 ZINC000001001957 521460558 /nfs/dbraw/zinc/46/05/58/521460558.db2.gz RTIFFZQKEVPVNE-KGENOOAVSA-N 0 0 398.440 3.436 50 30 GGEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 ZINC000103729965 521482666 /nfs/dbraw/zinc/48/26/66/521482666.db2.gz WENQFXRBZFZFHH-IEAPLQLESA-N 0 0 380.535 3.033 50 30 GGEARN CCOc1ccccc1OCCN(C)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000055073614 521565021 /nfs/dbraw/zinc/56/50/21/521565021.db2.gz MTNPJWPGDBRMEG-UHFFFAOYSA-N 0 0 381.472 3.359 50 30 GGEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3ccc(Cl)cc3)nc2c1 ZINC000100116524 521690881 /nfs/dbraw/zinc/69/08/81/521690881.db2.gz YGWYBAFCNPHOTH-GDNBJRDFSA-N 0 0 391.832 3.231 50 30 GGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000102744960 521754305 /nfs/dbraw/zinc/75/43/05/521754305.db2.gz IQSMNTKWVGQRTP-YDJIHCHBSA-N 0 0 389.455 3.151 50 30 GGEARN COc1cc(CN=Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O ZINC000013656180 521986927 /nfs/dbraw/zinc/98/69/27/521986927.db2.gz BJGFUBDYLKHDIC-GIJQJNRQSA-N 0 0 388.474 3.412 50 30 GGEARN COc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1O ZINC000019791011 521987510 /nfs/dbraw/zinc/98/75/10/521987510.db2.gz NVJVYZNRUDFPMU-LPYMAVHISA-N 0 0 389.883 3.215 50 30 GGEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Cl)cc1 ZINC000003946855 521992521 /nfs/dbraw/zinc/99/25/21/521992521.db2.gz YNPKLKCHQORRSC-UFFVCSGVSA-N 0 0 399.838 3.160 50 30 GGEARN CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccc([N+](=O)[O-])cc2)c1C#N ZINC000020218981 522300002 /nfs/dbraw/zinc/30/00/02/522300002.db2.gz ULLJCIXINRCYER-YDZHTSKRSA-N 0 0 390.403 3.269 50 30 GGEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002238310 522630254 /nfs/dbraw/zinc/63/02/54/522630254.db2.gz AGLSSNILSSDGRE-JKSUJKDBSA-N 0 0 382.464 3.195 50 30 GGEARN COc1cc(OC)c([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc1OC ZINC000020762493 522834699 /nfs/dbraw/zinc/83/46/99/522834699.db2.gz GKCNNNATZCTQPY-CQSZACIVSA-N 0 0 394.379 3.076 50 30 biogenic GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019855056 522878614 /nfs/dbraw/zinc/87/86/14/522878614.db2.gz AWRDPPOFOQSLSL-MRXNPFEDSA-N 0 0 377.824 3.195 50 30 biogenic,in-vitro GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000019772590 522880839 /nfs/dbraw/zinc/88/08/39/522880839.db2.gz GCDOGUICMJAIJY-INIZCTEOSA-N 0 0 376.796 3.389 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCC#N ZINC000019804644 522886315 /nfs/dbraw/zinc/88/63/15/522886315.db2.gz QGLRDOVLWJZBGL-IBGZPJMESA-N 0 0 386.407 3.330 50 30 GGEARN COc1cc2c(c3oc(=O)c(CC(=O)Nc4nc[nH]n4)c(C)c13)CCC(C)(C)O2 ZINC000013723012 522993842 /nfs/dbraw/zinc/99/38/42/522993842.db2.gz QWKSUMXEWIUHRG-UHFFFAOYSA-N 0 0 398.419 3.162 50 30 GGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000017078481 523179940 /nfs/dbraw/zinc/17/99/40/523179940.db2.gz AAUNSRIEJOOBPQ-MTJSOVHGSA-N 0 0 384.461 3.015 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(OC)c1 ZINC000103888949 523272463 /nfs/dbraw/zinc/27/24/63/523272463.db2.gz TVWMPRAYAJMOIA-GHNGSUTGSA-N 0 0 385.416 3.055 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102486062 523273114 /nfs/dbraw/zinc/27/31/14/523273114.db2.gz ZCVHBJUONOCZKH-WOOAAIBNSA-N 0 0 381.428 3.159 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F ZINC000102800290 523275087 /nfs/dbraw/zinc/27/50/87/523275087.db2.gz VQLNWBJKOZAOHM-LFVOPCPISA-N 0 0 399.418 3.293 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)cc1 ZINC000102880110 523275105 /nfs/dbraw/zinc/27/51/05/523275105.db2.gz VAMWMSQGWGIEAG-UYTDBDHRSA-N 0 0 375.808 3.391 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000102859969 523275201 /nfs/dbraw/zinc/27/52/01/523275201.db2.gz WVGRORMZPRSHOQ-LFVOPCPISA-N 0 0 381.428 3.153 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(OC)c1 ZINC000102805000 523275645 /nfs/dbraw/zinc/27/56/45/523275645.db2.gz FDOWQEIOTAHRPK-LFVOPCPISA-N 0 0 381.428 3.153 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1 ZINC000102712059 523276110 /nfs/dbraw/zinc/27/61/10/523276110.db2.gz LETOHCPMIHYSTN-GROYHEBESA-N 0 0 387.457 3.215 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(O)c1 ZINC000004820036 523277203 /nfs/dbraw/zinc/27/72/03/523277203.db2.gz QEBWRZDINWIMGK-IBGZPJMESA-N 0 0 381.428 3.315 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)cc1 ZINC000013004909 523278056 /nfs/dbraw/zinc/27/80/56/523278056.db2.gz MFTVZCVQAFKWCV-LJQANCHMSA-N 0 0 381.428 3.315 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccncc1 ZINC000017180688 523281081 /nfs/dbraw/zinc/28/10/81/523281081.db2.gz BQKSNZUQXMJNKX-LJQANCHMSA-N 0 0 396.443 3.013 50 30 biogenic GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000013132496 523283310 /nfs/dbraw/zinc/28/33/10/523283310.db2.gz MXWFGSIQMWMCSN-FQEVSTJZSA-N 0 0 394.471 3.367 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)cc1 ZINC000005045126 523284884 /nfs/dbraw/zinc/28/48/84/523284884.db2.gz MVZXRTKKXRLIPJ-KRWDZBQOSA-N 0 0 387.457 3.372 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006786004 523286101 /nfs/dbraw/zinc/28/61/01/523286101.db2.gz QHNPOBRTBOCYPR-GOSISDBHSA-N 0 0 396.399 3.210 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2cccs2)cc1 ZINC000102435916 523377046 /nfs/dbraw/zinc/37/70/46/523377046.db2.gz XBOMBPCRAWQMCJ-IBOXJLQUSA-N 0 0 393.424 3.173 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2)cc1 ZINC000102932729 523377729 /nfs/dbraw/zinc/37/77/29/523377729.db2.gz RAJJDHWBWNZERW-JXQDGVRSSA-N 0 0 393.439 3.296 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(Br)cc2)cc1 ZINC000102856624 523377829 /nfs/dbraw/zinc/37/78/29/523377829.db2.gz IIEGHHBAEKSZIT-IDTYTIONSA-N 0 0 388.217 3.167 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1 ZINC000102880062 523378190 /nfs/dbraw/zinc/37/81/90/523378190.db2.gz LVHXLFJZCRSAPA-GHNGSUTGSA-N 0 0 387.395 3.112 50 30 GGEARN COc1ccc(/C=C2\Oc3cc(C)c(CN4CCN(C)CC4)c(O)c3C2=O)cc1 ZINC000022854525 523420945 /nfs/dbraw/zinc/42/09/45/523420945.db2.gz XJXXVHKHAONLQS-MOSHPQCFSA-N 0 0 394.471 3.073 50 30 GGEARN COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccccc3C)S2)cc1OC ZINC000012843733 523442314 /nfs/dbraw/zinc/44/23/14/523442314.db2.gz OPZHCNAKVSCTTH-IUOVYFEOSA-N 0 0 383.473 3.176 50 30 GGEARN COc1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCCc2ccccc2)cc1 ZINC000000872373 523469960 /nfs/dbraw/zinc/46/99/60/523469960.db2.gz UNRSXNSAPNUJLZ-GLEDVZQVSA-N 0 0 397.500 3.135 50 30 GGEARN CCn1cc([C@H]2C(C(=O)c3ccco3)C(C(F)(F)F)=Nc3ncnn32)c(C)n1 ZINC000020607168 523479779 /nfs/dbraw/zinc/47/97/79/523479779.db2.gz YAOAKOHQYJHKOD-ZDUSSCGKSA-N 0 0 392.341 3.110 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000020606233 523549608 /nfs/dbraw/zinc/54/96/08/523549608.db2.gz VSVARFGRPPDESP-LJQANCHMSA-N 0 0 379.412 3.445 50 30 GGEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2)cc1 ZINC000013208239 523561967 /nfs/dbraw/zinc/56/19/67/523561967.db2.gz LURRMFVHAIXNRM-UYAOXDASSA-N 0 0 393.439 3.453 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1 ZINC000017145789 523564792 /nfs/dbraw/zinc/56/47/92/523564792.db2.gz GBKROVPNGKVLTK-IBGZPJMESA-N 0 0 390.395 3.462 50 30 GGEARN CN=C(Nc1ccc(F)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000095531868 523671827 /nfs/dbraw/zinc/67/18/27/523671827.db2.gz XTRQJSGAFKLJIQ-HNNXBMFYSA-N 0 0 375.400 3.237 50 30 GGEARN CCn1nccc1[C@@H]1C(C(=O)c2cccs2)C(C(F)(F)F)=Nc2ncnn21 ZINC000020606475 523744193 /nfs/dbraw/zinc/74/41/93/523744193.db2.gz MDPAQGCLYGMUCH-GFCCVEGCSA-N 0 0 394.382 3.270 50 30 GGEARN CCc1cc(C)cc(OCCOc2ccc(/C=N/n3cnnc3)cc2OC)c1 ZINC000002962870 523786121 /nfs/dbraw/zinc/78/61/21/523786121.db2.gz LGHBLKSATCBOJL-ZMOGYAJESA-N 0 0 380.448 3.498 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000006498908 523793248 /nfs/dbraw/zinc/79/32/48/523793248.db2.gz VXVOCJWHKNVVEU-IBGZPJMESA-N 0 0 396.443 3.094 50 30 GGEARN COCCN1COc2c(C)c3c(cc2C1)C(=O)/C(=C/c1ccc(OC)cc1)O3 ZINC000054333088 523879308 /nfs/dbraw/zinc/87/93/08/523879308.db2.gz GDEZMNLIKORPKB-GRSHGNNSSA-N 0 0 381.428 3.418 50 30 biogenic GGEARN COc1ccc(C2CC(=O)C(=CNCCc3ccccc3)C(=O)C2)cc1OC ZINC000100674704 523881898 /nfs/dbraw/zinc/88/18/98/523881898.db2.gz PJNQYIORVULUED-UHFFFAOYSA-N 0 0 379.456 3.436 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1 ZINC000003094442 523968924 /nfs/dbraw/zinc/96/89/24/523968924.db2.gz CZDJJOSUJHDWKE-FQEVSTJZSA-N 0 0 399.487 3.489 50 30 GGEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000102929381 524108683 /nfs/dbraw/zinc/10/86/83/524108683.db2.gz LRWPZPGNBUMHFS-FCQICNGXSA-N 0 0 399.468 3.357 50 30 GGEARN Cc1cccc(C(=N)NOC(=O)c2ccccc2I)c1 ZINC000005102674 524150465 /nfs/dbraw/zinc/15/04/65/524150465.db2.gz BLWHTKGZTSEPTL-UHFFFAOYSA-N 0 0 380.185 3.077 50 30 GGEARN COc1ccccc1-c1cnnc(N=NCc2cc(Cl)cc(OC)c2O)n1 ZINC000005662190 524274766 /nfs/dbraw/zinc/27/47/66/524274766.db2.gz KVRRUUVGNPERTE-AWQFTUOYSA-N 0 0 385.811 3.361 50 30 GGEARN C[C@@H](C(=O)ONC(=N)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004985963 524302504 /nfs/dbraw/zinc/30/25/04/524302504.db2.gz QPWPTHLQTCAXMZ-SNVBAGLBSA-N 0 0 392.209 3.325 50 30 GGEARN COc1ccccc1CO/N=C/c1cccn1-c1nccc(N(C)C)c1C#N ZINC000020218983 524493232 /nfs/dbraw/zinc/49/32/32/524493232.db2.gz AWDRTUNZSAJGFT-ZVHZXABRSA-N 0 0 375.432 3.369 50 30 GGEARN Cc1cc(C)nc(N=C(Nc2ccccc2)NS(=O)(=O)Cc2ccccc2)n1 ZINC000013482705 524574836 /nfs/dbraw/zinc/57/48/36/524574836.db2.gz VNYKOAKEFIPFQG-UHFFFAOYSA-N 0 0 395.488 3.313 50 30 GGEARN COc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000100129390 524610480 /nfs/dbraw/zinc/61/04/80/524610480.db2.gz SXOLPQVKMPFPIO-YJBOKZPZSA-N 0 0 390.439 3.171 50 30 GGEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N/c2cccc(F)c2)S1 ZINC000013423912 524624090 /nfs/dbraw/zinc/62/40/90/524624090.db2.gz QEGAJNTWIKWJBB-BSBNDGSWSA-N 0 0 387.436 3.424 50 30 GGEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000005445791 524747618 /nfs/dbraw/zinc/74/76/18/524747618.db2.gz BEATVPNQNPHFCV-OXJNMPFZSA-N 0 0 393.439 3.453 50 30 GGEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000102862431 524802018 /nfs/dbraw/zinc/80/20/18/524802018.db2.gz YNOVZBYOGBOQBZ-UZRPUMSXSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccnc(NC=NOCCOc2cccc(C(F)(F)F)c2)c1C#N ZINC000004024582 524838268 /nfs/dbraw/zinc/83/82/68/524838268.db2.gz SUCPNYJUMZFSMB-UHFFFAOYSA-N 0 0 380.326 3.431 50 30 GGEARN Cc1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C2=O)c(C)c1 ZINC000013573505 524923214 /nfs/dbraw/zinc/92/32/14/524923214.db2.gz YIASWORGHZNMSU-QGZVFWFLSA-N 0 0 378.457 3.427 50 30 GGEARN Cc1ccc(N2C[C@@H](n3ccnc3-c3cc(C#CCO)cs3)CC2=O)cc1 ZINC000077406424 524981681 /nfs/dbraw/zinc/98/16/81/524981681.db2.gz RXHVWEXGAITMQY-SFHVURJKSA-N 0 0 377.469 3.242 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccncc2)no1 ZINC000102888521 525045415 /nfs/dbraw/zinc/04/54/15/525045415.db2.gz VULFMRKAWZWHHI-GHNGSUTGSA-N 0 0 375.384 3.313 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(O)c2)no1 ZINC000102717671 525045914 /nfs/dbraw/zinc/04/59/14/525045914.db2.gz VPHQYGRQDDSLFR-SELCWUDQSA-N 0 0 376.368 3.315 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)no1 ZINC000102865749 525047307 /nfs/dbraw/zinc/04/73/07/525047307.db2.gz BRBOQLAJYQIGHG-GHNGSUTGSA-N 0 0 376.368 3.315 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)no1 ZINC000009359854 525051313 /nfs/dbraw/zinc/05/13/13/525051313.db2.gz KQTKYFBGYMBMHQ-GOSISDBHSA-N 0 0 376.368 3.472 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102799271 525214224 /nfs/dbraw/zinc/21/42/24/525214224.db2.gz GASNEIZRCURDTR-UDOZCRMJSA-N 0 0 393.439 3.296 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccccc2)cc1 ZINC000009375034 525229203 /nfs/dbraw/zinc/22/92/03/525229203.db2.gz PTOZSOMXBLKLOY-MAUKXSAKSA-N 0 0 390.439 3.171 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)cc1OC ZINC000102801999 525383068 /nfs/dbraw/zinc/38/30/68/525383068.db2.gz QKNZWUDAXXOHMF-HVESIFNPSA-N 0 0 387.819 3.409 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102856744 525383610 /nfs/dbraw/zinc/38/36/10/525383610.db2.gz KFUJLKUSMMLATH-QVRGASTFSA-N 0 0 399.468 3.357 50 30 GGEARN COc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000004577716 525773428 /nfs/dbraw/zinc/77/34/28/525773428.db2.gz BZDPCPBQAGPYDX-CJLVFECKSA-N 0 0 395.511 3.307 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)c1 ZINC000017857945 525782792 /nfs/dbraw/zinc/78/27/92/525782792.db2.gz RNNBTAGXFKHENJ-LJQANCHMSA-N 0 0 390.395 3.462 50 30 GGEARN Cc1c2cc(OCc3ccccc3)ccc2[nH]c1C(=O)N1CCN(CC#N)CC1 ZINC000019875170 525960934 /nfs/dbraw/zinc/96/09/34/525960934.db2.gz WNMBRLALFUGGQO-UHFFFAOYSA-N 0 0 388.471 3.337 50 30 GGEARN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000001470344 525984162 /nfs/dbraw/zinc/98/41/62/525984162.db2.gz HMYFLMAKQJRKMF-IBGZPJMESA-N 0 0 391.427 3.453 50 30 GGEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020310664 525985082 /nfs/dbraw/zinc/98/50/82/525985082.db2.gz VDTPOZYOAIORSZ-FQEVSTJZSA-N 0 0 394.471 3.231 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2F)o1 ZINC000000799024 526025071 /nfs/dbraw/zinc/02/50/71/526025071.db2.gz UOTAPTONPIFLNR-UGSOOPFHSA-N 0 0 385.391 3.484 50 30 GGEARN COc1cccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000100418333 526198907 /nfs/dbraw/zinc/19/89/07/526198907.db2.gz FQPKTZWQTAJCCH-QAPCUYQASA-N 0 0 390.439 3.171 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc(F)cc1 ZINC000006565569 526269462 /nfs/dbraw/zinc/26/94/62/526269462.db2.gz XQHRQSPERMNDQH-LJQANCHMSA-N 0 0 389.386 3.394 50 30 GGEARN Cc1nn(CSc2nnc(C)n2/N=C/c2ccccc2F)c(C)c1[N+](=O)[O-] ZINC000002733209 526284088 /nfs/dbraw/zinc/28/40/88/526284088.db2.gz YAHVNNSBEFIXSJ-QGMBQPNBSA-N 0 0 389.416 3.079 50 30 GGEARN Cc1nnc(=O)[nH]c1NN=Cc1cccc(OCc2c(F)cccc2Cl)c1 ZINC000004422786 526322860 /nfs/dbraw/zinc/32/28/60/526322860.db2.gz BUNJTPWSYCMIPT-ZVBGSRNCSA-N 0 0 387.802 3.291 50 30 GGEARN Oc1ccc(C=NN=c2cc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cc1O ZINC000004677121 526339484 /nfs/dbraw/zinc/33/94/84/526339484.db2.gz ATTPJQOUXCLWJY-PXLXIMEGSA-N 0 0 396.495 3.314 50 30 GGEARN Oc1ccc(C=NN=c2cc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c(O)c1 ZINC000004677010 526339825 /nfs/dbraw/zinc/33/98/25/526339825.db2.gz YGRUJSFQNBARLB-PXLXIMEGSA-N 0 0 396.495 3.314 50 30 GGEARN CC(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000005274258 526386858 /nfs/dbraw/zinc/38/68/58/526386858.db2.gz YVULOWQZZYHWQY-UHFFFAOYSA-N 0 0 384.871 3.375 50 30 GGEARN N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)S2)CC1 ZINC000020480132 526459475 /nfs/dbraw/zinc/45/94/75/526459475.db2.gz YTDPXIMEWMDLHJ-XDJHFCHBSA-N 0 0 392.484 3.448 50 30 GGEARN N#CN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccccc2Cl)C1=O ZINC000013573277 526489374 /nfs/dbraw/zinc/48/93/74/526489374.db2.gz SPCSOILWWBNALP-HNNXBMFYSA-N 0 0 384.848 3.463 50 30 GGEARN C=CCN1C[C@@H](C)N(C(=O)NC(C)(C)c2ccc(OC)c(OC)c2)C[C@H]1C ZINC000426545038 526519087 /nfs/dbraw/zinc/51/90/87/526519087.db2.gz KGMNOBUDKYWFKW-HZPDHXFCSA-N 0 0 375.513 3.229 50 30 GGEARN N#Cc1cc2c(nc1SC[C@@H](O)C[S@@](=O)Cc1ccccc1)CCCC2 ZINC000005427609 526581329 /nfs/dbraw/zinc/58/13/29/526581329.db2.gz JPSZIRJWBPXYBY-WXTAPIANSA-N 0 0 386.542 3.234 50 30 GGEARN N#Cc1cc2c(nc1SC[C@@H](O)C[S@](=O)Cc1ccccc1)CCCC2 ZINC000005427601 526581678 /nfs/dbraw/zinc/58/16/78/526581678.db2.gz JPSZIRJWBPXYBY-DWXRJYCRSA-N 0 0 386.542 3.234 50 30 GGEARN N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000004576893 526808257 /nfs/dbraw/zinc/80/82/57/526808257.db2.gz VQEYVSCCZCMMLI-UHFFFAOYSA-N 0 0 384.175 3.144 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 ZINC000004312736 526824669 /nfs/dbraw/zinc/82/46/69/526824669.db2.gz TUNRVTPCNDFOQX-GOSISDBHSA-N 0 0 395.390 3.284 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 ZINC000004312735 526824905 /nfs/dbraw/zinc/82/49/05/526824905.db2.gz TUNRVTPCNDFOQX-SFHVURJKSA-N 0 0 395.390 3.284 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 ZINC000001470336 526834207 /nfs/dbraw/zinc/83/42/07/526834207.db2.gz XYQUGEOINBYPPE-KRWDZBQOSA-N 0 0 394.456 3.008 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102860607 526951192 /nfs/dbraw/zinc/95/11/92/526951192.db2.gz FVTATMMZMVRWCU-SELCWUDQSA-N 0 0 395.390 3.127 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(O)c1 ZINC000102508558 526953604 /nfs/dbraw/zinc/95/36/04/526953604.db2.gz IWMNRIYNAIEGAG-ILCKISKLSA-N 0 0 385.441 3.054 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1F ZINC000102926150 526953749 /nfs/dbraw/zinc/95/37/49/526953749.db2.gz RPCSRLWMDPZYSS-INYZNFKRSA-N 0 0 387.432 3.488 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(F)c1 ZINC000102932987 526953793 /nfs/dbraw/zinc/95/37/93/526953793.db2.gz XUCOPGFHAVUPCG-SQUHQTGPSA-N 0 0 387.432 3.488 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(O)c1 ZINC000102645321 526953977 /nfs/dbraw/zinc/95/39/77/526953977.db2.gz IWMNRIYNAIEGAG-NLWPQFNZSA-N 0 0 385.441 3.054 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000102880272 526954106 /nfs/dbraw/zinc/95/41/06/526954106.db2.gz ZOVPLRSTXLETKT-FPUHYBSFSA-N 0 0 381.403 3.426 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000102934772 526954167 /nfs/dbraw/zinc/95/41/67/526954167.db2.gz JSFYRPVCRIOLJS-DWEDTRNSSA-N 0 0 381.403 3.426 50 30 GGEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(F)c1)c1ccccc1 ZINC000102880275 526954401 /nfs/dbraw/zinc/95/44/01/526954401.db2.gz ZOVPLRSTXLETKT-BCTIHFFESA-N 0 0 381.403 3.426 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(O)cc1 ZINC000102859411 526954477 /nfs/dbraw/zinc/95/44/77/526954477.db2.gz DAKZQLQYRWRESW-NLWPQFNZSA-N 0 0 385.441 3.054 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000102893912 526955694 /nfs/dbraw/zinc/95/56/94/526955694.db2.gz UFCWSYFXRZXPEL-LFVOPCPISA-N 0 0 389.386 3.238 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(F)cc1 ZINC000102932467 526955831 /nfs/dbraw/zinc/95/58/31/526955831.db2.gz HNJDSWHGSUEGTE-WOOAAIBNSA-N 0 0 389.386 3.238 50 30 GGEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccccn3)C12 ZINC000018198873 526968206 /nfs/dbraw/zinc/96/82/06/526968206.db2.gz YVIVZUVCDVLHHF-GOSISDBHSA-N 0 0 390.472 3.382 50 30 GGEARN O=C1CCCC2=C1[C@H](c1ccccc1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000020673905 526969299 /nfs/dbraw/zinc/96/92/99/526969299.db2.gz RMGUNHOCPRYYJC-KRWDZBQOSA-N 0 0 376.460 3.325 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000102594085 527086228 /nfs/dbraw/zinc/08/62/28/527086228.db2.gz HIPJXOZMSJLKBK-SXWSKBOKSA-N 0 0 376.181 3.298 50 30 GGEARN Cn1c2ccccc2nc1C1=C(N)N(c2ccc(Br)cc2)CC1=O ZINC000007995062 527113238 /nfs/dbraw/zinc/11/32/38/527113238.db2.gz IRLPHJWFLGWXKB-UHFFFAOYSA-N 0 0 383.249 3.052 50 30 GGEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1ccc(O)cc1 ZINC000100116258 527129080 /nfs/dbraw/zinc/12/90/80/527129080.db2.gz WEEKBLWLSZJPQL-UHFFFAOYSA-N 0 0 382.379 3.497 50 30 GGEARN NC1=NN(c2ccccc2)C(=O)C1=NNc1cc(C(F)(F)F)ccc1Cl ZINC000017862314 527138393 /nfs/dbraw/zinc/13/83/93/527138393.db2.gz YTETUIMRRFCEBB-QRVIBDJDSA-N 0 0 381.745 3.446 50 30 GGEARN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1N=Cc1c(Cl)cccc1Cl ZINC000013727717 527138540 /nfs/dbraw/zinc/13/85/40/527138540.db2.gz MACWCDGLSNZICE-GZIVZEMBSA-N 0 0 386.242 3.416 50 30 GGEARN O=C(Nc1ccc([N+](=O)[O-])cn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944213 527264047 /nfs/dbraw/zinc/26/40/47/527264047.db2.gz AAQLNHXYUDPTSN-UHFFFAOYSA-N 0 0 385.142 3.397 50 30 GGEARN O=C(Nc1cccc(F)c1)[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000100129427 527351512 /nfs/dbraw/zinc/35/15/12/527351512.db2.gz BMAOIVYHTJEGMJ-YOEHRIQHSA-N 0 0 378.403 3.301 50 30 GGEARN O=[N+]([O-])c1ccc(OC(F)F)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000102946279 527371124 /nfs/dbraw/zinc/37/11/24/527371124.db2.gz HTFZCYVKHQJOMT-REZTVBANSA-N 0 0 397.250 3.459 50 30 GGEARN O=c1c(C=[NH+]C[C@H]2CCCO2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000100718252 527449923 /nfs/dbraw/zinc/44/99/23/527449923.db2.gz ITCGAWSXFRCAGK-PRMNVEQPSA-N 0 0 396.394 3.392 50 30 GGEARN Cc1nn(-c2ccccc2C)c2c1[C@@H](c1cc(C#CCO)cs1)CC(=O)N2 ZINC000065506125 527564283 /nfs/dbraw/zinc/56/42/83/527564283.db2.gz RRNXIOOPXSCAJJ-MRXNPFEDSA-N 0 0 377.469 3.369 50 30 GGEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1 ZINC000001413195 527630755 /nfs/dbraw/zinc/63/07/55/527630755.db2.gz MRAOFNOQOOGCDT-NJGYHNCTSA-N 0 0 383.831 3.310 50 30 GGEARN O=C(/C=C/c1cn(C[C@@H](O)CN2CCOCC2)c2ccccc12)c1cccs1 ZINC000019901306 527646268 /nfs/dbraw/zinc/64/62/68/527646268.db2.gz KNSVPMPQEKEHRK-DVBCCOPCSA-N 0 0 396.512 3.292 50 30 GGEARN O=C(C#Cc1ccccc1)N1CCc2ccc(NC(=O)c3ccccn3)cc2C1 ZINC000012570611 527663882 /nfs/dbraw/zinc/66/38/82/527663882.db2.gz VFDFDDWEYBFGBU-UHFFFAOYSA-N 0 0 381.435 3.270 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccc(F)cc1 ZINC000095395311 527672617 /nfs/dbraw/zinc/67/26/17/527672617.db2.gz NVTUOFNBUKNDSK-SFHVURJKSA-N 0 0 395.390 3.284 50 30 GGEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 ZINC000019760721 528083258 /nfs/dbraw/zinc/08/32/58/528083258.db2.gz SVNIIIGSTSAGCX-OXJNMPFZSA-N 0 0 383.444 3.082 50 30 GGEARN CCC(=O)N(c1ccccc1)C1CCN(C(=O)Nc2ccc(C#N)nc2)CC1 ZINC000096140744 528298106 /nfs/dbraw/zinc/29/81/06/528298106.db2.gz FDHKCFQXESZQKD-UHFFFAOYSA-N 0 0 377.448 3.393 50 30 GGEARN CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3cccc(Cl)c3Cl)[C@@]21C#N ZINC000217592954 528472247 /nfs/dbraw/zinc/47/22/47/528472247.db2.gz JVADAEPYKLFVFA-BPUTZDHNSA-N 0 0 379.247 3.208 50 30 GGEARN CCCS(=O)(=O)c1nnc(NC(=O)COc2ccccc2Cl)s1 ZINC000008768383 528822417 /nfs/dbraw/zinc/82/24/17/528822417.db2.gz RWOOGJSZPAHTSF-UHFFFAOYSA-N 0 0 375.859 3.042 50 30 GGEARN CCCCc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005271828 529020913 /nfs/dbraw/zinc/02/09/13/529020913.db2.gz LXLUPOPHDQQEKM-BPNFLLTHSA-N 0 0 392.546 3.041 50 30 GGEARN CCCCc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005271825 529021551 /nfs/dbraw/zinc/02/15/51/529021551.db2.gz LXLUPOPHDQQEKM-GPASRXLFSA-N 0 0 392.546 3.041 50 30 GGEARN CCCCc1ccc(N2/C(=N/C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000011907250 529021927 /nfs/dbraw/zinc/02/19/27/529021927.db2.gz UFTNEYPSVAJLBM-IEAPLQLESA-N 0 0 380.535 3.041 50 30 GGEARN CC[C@](C)(CCNC(=O)N1CCn2nc(C#N)cc2C1)c1ccccc1OC ZINC000426534081 529355160 /nfs/dbraw/zinc/35/51/60/529355160.db2.gz QNLZZEFYINYMAF-OAQYLSRUSA-N 0 0 381.480 3.047 50 30 GGEARN CC1(C)Cc2c(C#N)c(NCc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000095473135 534944745 /nfs/dbraw/zinc/94/47/45/534944745.db2.gz URUDBMKYAVNMAV-UHFFFAOYSA-N 0 0 378.476 3.253 50 30 GGEARN Cc1ccccc1C(=N)NOC(=O)c1ccc(I)cc1 ZINC000004685143 564205396 /nfs/dbraw/zinc/20/53/96/564205396.db2.gz CKVZLBDGSMHXNZ-UHFFFAOYSA-N 0 0 380.185 3.077 50 30 GGEARN C=CCn1c(COC)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000004869840 564208370 /nfs/dbraw/zinc/20/83/70/564208370.db2.gz QACPEVLMHXODTR-UHFFFAOYSA-N 0 0 382.283 3.348 50 30 GGEARN NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1 ZINC000002550058 564188644 /nfs/dbraw/zinc/18/86/44/564188644.db2.gz GMGJZIMENMRIKX-CAOOACKPSA-N 0 0 395.238 3.317 50 30 GGEARN Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)c1 ZINC000002531634 564188785 /nfs/dbraw/zinc/18/87/85/564188785.db2.gz KYCPITLPKKRSFE-DJKKODMXSA-N 0 0 392.278 3.144 50 30 GGEARN N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000002642302 564188871 /nfs/dbraw/zinc/18/88/71/564188871.db2.gz PANARCUMBPVHAX-UHFFFAOYSA-N 0 0 375.475 3.047 50 30 GGEARN COc1ccc(Br)c(/C=N/n2c(C)nnc2-n2nc(C)cc2C)c1 ZINC000002742690 564189470 /nfs/dbraw/zinc/18/94/70/564189470.db2.gz RGEXCUDZNXJFCU-GIJQJNRQSA-N 0 0 389.257 3.042 50 30 GGEARN CC/N=C1\S/C(=C2\C(=O)Nc3ccc(Br)cc32)C(=O)N1CC ZINC000002702294 564189546 /nfs/dbraw/zinc/18/95/46/564189546.db2.gz XCUIVDODLIPBRZ-MMHKUDGTSA-N 0 0 380.267 3.084 50 30 GGEARN CCn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000002797523 564190437 /nfs/dbraw/zinc/19/04/37/564190437.db2.gz HMUSYDVMBUMLAF-UHFFFAOYSA-N 0 0 393.925 3.495 50 30 GGEARN CC[C@H](Sc1nnc(N)s1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002883028 564191530 /nfs/dbraw/zinc/19/15/30/564191530.db2.gz DJQWKIDQRHFFFQ-JTQLQIEISA-N 0 0 379.536 3.442 50 30 GGEARN COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F ZINC000004119726 564200993 /nfs/dbraw/zinc/20/09/93/564200993.db2.gz SXWJJBPNRBZPQW-WAFBPQNNSA-N 0 0 376.762 3.397 50 30 GGEARN O=c1c(Br)c(NN=Cc2ccccc2O)cnn1-c1ccccc1 ZINC000004342133 564202074 /nfs/dbraw/zinc/20/20/74/564202074.db2.gz BVCFKFBJULOOBX-VXLYETTFSA-N 0 0 385.221 3.147 50 30 GGEARN Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)cc1 ZINC000004282435 564202413 /nfs/dbraw/zinc/20/24/13/564202413.db2.gz QGEAUGUWHRYJRJ-DJKKODMXSA-N 0 0 392.278 3.144 50 30 GGEARN Cc1cc(C(=O)ONC(=N)c2ccc(Br)cc2)ccc1[N+](=O)[O-] ZINC000004682071 564204871 /nfs/dbraw/zinc/20/48/71/564204871.db2.gz JJHKDEHSUBNQDC-UHFFFAOYSA-N 0 0 378.182 3.143 50 30 GGEARN NC(=S)N/N=C/c1cc(Br)ccc1OCCOc1ccccc1 ZINC000004677342 564205159 /nfs/dbraw/zinc/20/51/59/564205159.db2.gz HXYIRNNOFHMNGD-YBFXNURJSA-N 0 0 394.294 3.074 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccc(F)c1 ZINC000004736331 564206226 /nfs/dbraw/zinc/20/62/26/564206226.db2.gz AEHZOFYLVDVKFD-UHFFFAOYSA-N 0 0 375.454 3.458 50 30 GGEARN Cn1c2ccc(Br)cc2c2nnc(N=NCc3ccccc3O)nc21 ZINC000004737657 564206340 /nfs/dbraw/zinc/20/63/40/564206340.db2.gz GETBZFHRGWAXDB-OCKHKDLRSA-N 0 0 397.236 3.431 50 30 GGEARN N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 ZINC000004783694 564207257 /nfs/dbraw/zinc/20/72/57/564207257.db2.gz DPTFRUYEDMCUIL-ZDUSSCGKSA-N 0 0 384.233 3.312 50 30 GGEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2cccnc2)C(=S)SC1(C)C ZINC000004795112 564207631 /nfs/dbraw/zinc/20/76/31/564207631.db2.gz ZSWBHMSXAGLURZ-MDBUFAAASA-N 0 0 381.527 3.055 50 30 GGEARN Cc1ccc(C(=O)ONC(=N)c2ccc(I)cc2)cc1C ZINC000004828242 564207664 /nfs/dbraw/zinc/20/76/64/564207664.db2.gz NFMRUQFVJSOBLP-UHFFFAOYSA-N 0 0 394.212 3.385 50 30 GGEARN COc1ccccc1OCC(=O)ONC(=N)Cc1ccc(Cl)cc1Cl ZINC000004845329 564208170 /nfs/dbraw/zinc/20/81/70/564208170.db2.gz SQWLYQFCCGCREJ-UHFFFAOYSA-N 0 0 383.231 3.439 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Br)c1)CC(=O)N2 ZINC000004944231 564209337 /nfs/dbraw/zinc/20/93/37/564209337.db2.gz BBAOKJJOIQTAMS-NSHDSACASA-N 0 0 392.278 3.285 50 30 GGEARN Cc1c(C(=O)ONC(=N)c2ccc(Br)cc2)cccc1[N+](=O)[O-] ZINC000004937365 564209628 /nfs/dbraw/zinc/20/96/28/564209628.db2.gz DXSJHWWGVCGGKF-UHFFFAOYSA-N 0 0 378.182 3.143 50 30 GGEARN O=c1c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)coc2ccc(Cl)cc12 ZINC000005044475 564211319 /nfs/dbraw/zinc/21/13/19/564211319.db2.gz IPDJIXQQXFQDSK-UFWORHAWSA-N 0 0 397.239 3.412 50 30 GGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005138775 564213567 /nfs/dbraw/zinc/21/35/67/564213567.db2.gz LHHZZZKKVOOWEN-FPYSRQLISA-N 0 0 393.317 3.005 50 30 GGEARN N#Cc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000005298894 564214487 /nfs/dbraw/zinc/21/44/87/564214487.db2.gz PDVHYEQZYNDWIW-CYBMUJFWSA-N 0 0 395.893 3.065 50 30 GGEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000005303139 564214718 /nfs/dbraw/zinc/21/47/18/564214718.db2.gz WOKHJGHJZFGSLS-CSIMIJJJSA-N 0 0 380.535 3.067 50 30 GGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005488695 564216195 /nfs/dbraw/zinc/21/61/95/564216195.db2.gz BAWAZAVFBKTFGI-QPEQGOCJSA-N 0 0 393.317 3.005 50 30 GGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005488687 564216246 /nfs/dbraw/zinc/21/62/46/564216246.db2.gz BAWAZAVFBKTFGI-PDXPXHEVSA-N 0 0 393.317 3.005 50 30 GGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000005515993 564217323 /nfs/dbraw/zinc/21/73/23/564217323.db2.gz VXIILHSVWHOTKA-IJWOGYJESA-N 0 0 393.317 3.005 50 30 GGEARN Cc1cc(C2N=NC(=S)N2N=Cc2cc(Br)ccc2F)n[nH]1 ZINC000005625911 564217685 /nfs/dbraw/zinc/21/76/85/564217685.db2.gz SJCAOUNKSGABPI-OMCISZLKSA-N 0 0 381.234 3.049 50 30 GGEARN COc1cc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000005614200 564217878 /nfs/dbraw/zinc/21/78/78/564217878.db2.gz TZZACQXEUHDPFP-CQSZACIVSA-N 0 0 395.253 3.160 50 30 GGEARN Fc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccn1 ZINC000006062859 564220686 /nfs/dbraw/zinc/22/06/86/564220686.db2.gz WUSQTMLYVPKYRD-QGMBQPNBSA-N 0 0 378.230 3.413 50 30 GGEARN COc1ccc(NC(=N)c2cc(I)cc([N+](=O)[O-])c2)cc1 ZINC000006626427 564226361 /nfs/dbraw/zinc/22/63/61/564226361.db2.gz WPGVXYKBLDNSMT-UHFFFAOYSA-N 0 0 397.172 3.245 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C(C(=O)OC)=C(C)N2 ZINC000007990946 564244771 /nfs/dbraw/zinc/24/47/71/564244771.db2.gz QEYILGMCGAXZDF-LBPRGKRZSA-N 0 0 375.475 3.114 50 30 GGEARN CCCS(=O)(=O)c1nnc(NC(=O)COc2ccc(Cl)cc2)s1 ZINC000008738544 564250725 /nfs/dbraw/zinc/25/07/25/564250725.db2.gz IECVTLRRIZGXTL-UHFFFAOYSA-N 0 0 375.859 3.042 50 30 GGEARN CCN1C(=O)/C(=C/c2cccs2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000012438237 564268207 /nfs/dbraw/zinc/26/82/07/564268207.db2.gz IXVDXYHJXXXGGV-SJKKTQPASA-N 0 0 378.500 3.429 50 30 GGEARN O=C1N/C(=N\N=C\c2ccco2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000016739429 564296221 /nfs/dbraw/zinc/29/62/21/564296221.db2.gz UZCLGULHWTXSEK-LFMVTYOGSA-N 0 0 378.251 3.206 50 30 GGEARN C=CCNS(=O)(=O)[C@H](CC=C)c1ccccc1I ZINC000043214727 564455521 /nfs/dbraw/zinc/45/55/21/564455521.db2.gz ODKDTPZSXOOMAM-CYBMUJFWSA-N 0 0 377.247 3.014 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000101062606 564914852 /nfs/dbraw/zinc/91/48/52/564914852.db2.gz WKNNWLGFVFCTHG-SXWSKBOKSA-N 0 0 376.181 3.298 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000101062607 564914984 /nfs/dbraw/zinc/91/49/84/564914984.db2.gz WKNNWLGFVFCTHG-MRPLLJTBSA-N 0 0 376.181 3.298 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccccc2c1=O ZINC000019720102 570211032 /nfs/dbraw/zinc/21/10/32/570211032.db2.gz ZROOABQEMVDFHX-LJQANCHMSA-N 0 0 379.412 3.324 50 30 biogenic GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1)C(C(=O)OC)=C(C)N2 ZINC000008132259 570218183 /nfs/dbraw/zinc/21/81/83/570218183.db2.gz MFRKEHJTDXJRLV-AWEZNQCLSA-N 0 0 387.436 3.192 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C(C(=O)OC)=C(C)N2 ZINC000008132260 570218317 /nfs/dbraw/zinc/21/83/17/570218317.db2.gz MFRKEHJTDXJRLV-CQSZACIVSA-N 0 0 387.436 3.192 50 30 GGEARN Cc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)cc1C ZINC000006054345 570230033 /nfs/dbraw/zinc/23/00/33/570230033.db2.gz HONWEICDRPSONI-PBGVMVHZSA-N 0 0 382.445 3.376 50 30 GGEARN C=CCC(O)(CC=C)CNC(=O)c1cc(COc2cccc(C(C)=O)c2)on1 ZINC000011708755 570233543 /nfs/dbraw/zinc/23/35/43/570233543.db2.gz VSXXRKSPADERFZ-UHFFFAOYSA-N 0 0 384.432 3.069 50 30 GGEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)c1 ZINC000006078108 570234996 /nfs/dbraw/zinc/23/49/96/570234996.db2.gz WOBMDUMNFVGNKY-IBGZPJMESA-N 0 0 396.443 3.095 50 30 GGEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)c1 ZINC000006078109 570235011 /nfs/dbraw/zinc/23/50/11/570235011.db2.gz IHWAOOBRYNOOPH-IBGZPJMESA-N 0 0 396.443 3.095 50 30 GGEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1 ZINC000012406138 570236735 /nfs/dbraw/zinc/23/67/35/570236735.db2.gz XMEFFDOBQFGVAR-GOSISDBHSA-N 0 0 380.444 3.413 50 30 GGEARN C=CCOc1ccc(-c2nonc2NC(=O)[C@@H]2COc3ccccc3O2)cc1 ZINC000012408626 570236981 /nfs/dbraw/zinc/23/69/81/570236981.db2.gz DHLAURVLQIURAI-KRWDZBQOSA-N 0 0 379.372 3.080 50 30 GGEARN CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000012465920 570237761 /nfs/dbraw/zinc/23/77/61/570237761.db2.gz BFLPVOFYZJWNTE-DEOSSOPVSA-N 0 0 375.468 3.453 50 30 GGEARN C=CCn1nnc2c(sc3nc(N4CCCC4)c4c(c32)CC(C)(C)OC4)c1=O ZINC000013691183 570241934 /nfs/dbraw/zinc/24/19/34/570241934.db2.gz RISVNWBGDKUJJB-UHFFFAOYSA-N 0 0 397.504 3.039 50 30 GGEARN Cc1cc(OCC(=O)Nc2ccc(C#N)cc2)nc(N2CCc3ccccc3C2)n1 ZINC000048986155 570256451 /nfs/dbraw/zinc/25/64/51/570256451.db2.gz AHJURFXJMVXWKQ-UHFFFAOYSA-N 0 0 399.454 3.237 50 30 GGEARN CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C#N)c3)c2c1=O ZINC000048989523 570256687 /nfs/dbraw/zinc/25/66/87/570256687.db2.gz BQDIWOXBGYZQII-UHFFFAOYSA-N 0 0 397.438 3.395 50 30 GGEARN CCc1cccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)c1 ZINC000049006185 570257644 /nfs/dbraw/zinc/25/76/44/570257644.db2.gz KCVVOFLGAQWYIF-UHFFFAOYSA-N 0 0 376.391 3.122 50 30 GGEARN C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)CN(C)CC4)c1ccccc1 ZINC000020565858 570268031 /nfs/dbraw/zinc/26/80/31/570268031.db2.gz CWIXPHAVYXXJEM-ZMOGYAJESA-N 0 0 392.488 3.268 50 30 GGEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C#N)cnn32)cc1OC ZINC000049549909 570269660 /nfs/dbraw/zinc/26/96/60/570269660.db2.gz VBDKKVHFNQMSFS-IBGZPJMESA-N 0 0 378.432 3.430 50 30 GGEARN COc1ccc(-n2cc(-c3cc(-c4ccc(CO)o4)c(C#N)c(N)n3)cn2)cc1 ZINC000071730652 570272067 /nfs/dbraw/zinc/27/20/67/570272067.db2.gz YRPCVTJGTQSCJM-UHFFFAOYSA-N 0 0 387.399 3.149 50 30 GGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1 ZINC000002055342 570272970 /nfs/dbraw/zinc/27/29/70/570272970.db2.gz BKYOUCPBPNGNBP-HXUWFJFHSA-N 0 0 385.460 3.243 50 30 GGEARN CC[C@@H]1CN(C(=O)c2cc(F)cc(C#N)c2)CCC(=O)N1Cc1ccccc1 ZINC000071752630 570282683 /nfs/dbraw/zinc/28/26/83/570282683.db2.gz DSJACJJLYKEZFI-HXUWFJFHSA-N 0 0 379.435 3.351 50 30 GGEARN CCCn1ncc(-c2cc(-c3cccc(OCCO)c3)c(C#N)c(N)n2)c1C ZINC000071776399 570283557 /nfs/dbraw/zinc/28/35/57/570283557.db2.gz WXCVCWBIYMOEOF-UHFFFAOYSA-N 0 0 377.448 3.156 50 30 GGEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)C1CCCCC1 ZINC000015894413 570285896 /nfs/dbraw/zinc/28/58/96/570285896.db2.gz QIWYPYBVRVDVPS-VXAPJYQHSA-N 0 0 396.509 3.007 50 30 GGEARN OCC#Cc1csc(CN2CCc3[nH]nc(CCc4ccccc4)c3C2)c1 ZINC000023367607 570300039 /nfs/dbraw/zinc/30/00/39/570300039.db2.gz VMRKLKUSXOYFKM-UHFFFAOYSA-N 0 0 377.513 3.159 50 30 GGEARN C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000002875715 570314528 /nfs/dbraw/zinc/31/45/28/570314528.db2.gz IYBYCBVDTSWHJM-CYBMUJFWSA-N 0 0 391.880 3.199 50 30 GGEARN CC(C)c1nc(OCC(=O)NCc2ccco2)c(C#N)c2c1COC(C)(C)C2 ZINC000012324850 570315279 /nfs/dbraw/zinc/31/52/79/570315279.db2.gz YEJPWDUJVFTVQT-UHFFFAOYSA-N 0 0 383.448 3.216 50 30 GGEARN Cc1ccccc1[C@H]1c2c(=O)[nH]c(=O)n(-c3ccccc3)c2NC2=C1C(=O)CCC2 ZINC000004851744 570347174 /nfs/dbraw/zinc/34/71/74/570347174.db2.gz XZUHBXASTCSHHO-LJQANCHMSA-N 0 0 399.450 3.399 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000003631503 570349176 /nfs/dbraw/zinc/34/91/76/570349176.db2.gz WXSWVWBOGLUHQR-OMWUSAIZSA-N 0 0 397.471 3.171 50 30 GGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C)cc1 ZINC000003646432 570349715 /nfs/dbraw/zinc/34/97/15/570349715.db2.gz DDHVSXYBRNPJHR-INIZCTEOSA-N 0 0 385.423 3.030 50 30 GGEARN COc1ccc(N/N=C(/Sc2nnnn2-c2ccc(C)cc2)C(C)=O)cc1 ZINC000004859973 570349875 /nfs/dbraw/zinc/34/98/75/570349875.db2.gz MRRMQNQIXOKKEK-LVZFUZTISA-N 0 0 382.449 3.086 50 30 GGEARN CC1=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)Cc2ccccc2)N1 ZINC000004018068 570354403 /nfs/dbraw/zinc/35/44/03/570354403.db2.gz QSTPDXFTZFCCFH-LBPRGKRZSA-N 0 0 386.267 3.359 50 30 GGEARN COc1ccc(C[C@@H]2S/C(=N/N=C/c3cn(C)c4ccccc34)NC2=O)cc1 ZINC000004089934 570357099 /nfs/dbraw/zinc/35/70/99/570357099.db2.gz XMQJXDVKUZNBCM-OZNZCJATSA-N 0 0 392.484 3.351 50 30 GGEARN COc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)ccc1OCC#N ZINC000004115203 570358056 /nfs/dbraw/zinc/35/80/56/570358056.db2.gz VOTGYKRLWGEYSZ-UHFFFAOYSA-N 0 0 394.394 3.391 50 30 GGEARN Cc1nn(C)cc1-c1cc(C(F)F)nc(SCC(=O)NCC(C)C)c1C#N ZINC000006275646 570358358 /nfs/dbraw/zinc/35/83/58/570358358.db2.gz GLCJOGAQKPAPDY-UHFFFAOYSA-N 0 0 393.463 3.464 50 30 GGEARN N=C(NOC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1COc2ccccc2O1 ZINC000004361899 570370738 /nfs/dbraw/zinc/37/07/38/570370738.db2.gz KWNHVMUIIGJQRF-CQSZACIVSA-N 0 0 381.310 3.366 50 30 GGEARN CCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1OC)C1C(=O)CCCC1=N2 ZINC000004436227 570375360 /nfs/dbraw/zinc/37/53/60/570375360.db2.gz DDJDXSIBVQWAGB-KRWDZBQOSA-N 0 0 386.477 3.429 50 30 GGEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1 ZINC000004936722 570375581 /nfs/dbraw/zinc/37/55/81/570375581.db2.gz WYEZDKBTZQMRAG-WCXIOVBPSA-N 0 0 396.491 3.297 50 30 GGEARN COCc1cc(C)nc(SCC(=O)NC2C3CC4CC(C3)CC2C4)c1C#N ZINC000004973664 570385932 /nfs/dbraw/zinc/38/59/32/570385932.db2.gz VLRRFHYYRSFFSA-UHFFFAOYSA-N 0 0 385.533 3.441 50 30 GGEARN O=[N+]([O-])c1ccc(C=NN=c2cc(N3CCCC3)[nH]c(N3CCCC3)n2)cc1 ZINC000004599286 570386960 /nfs/dbraw/zinc/38/69/60/570386960.db2.gz KDBRFZASNWTBNZ-XSFVSMFZSA-N 0 0 381.440 3.031 50 30 GGEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)O2 ZINC000004615321 570388079 /nfs/dbraw/zinc/38/80/79/570388079.db2.gz OUZBNDNWUZQZKG-KRWDZBQOSA-N 0 0 385.313 3.057 50 30 GGEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1 ZINC000004632295 570389068 /nfs/dbraw/zinc/38/90/68/570389068.db2.gz MKUWNTOXABMVQG-IBGZPJMESA-N 0 0 380.444 3.475 50 30 GGEARN COc1ccc(/N=C2\S/C(=C/c3ccc(N4CCOCC4)o3)C(=O)N2C)cc1 ZINC000004694891 570393902 /nfs/dbraw/zinc/39/39/02/570393902.db2.gz ITGLXYVOQWXAGU-NBEBQTRCSA-N 0 0 399.472 3.359 50 30 GGEARN CCOC(=O)C(CC)(C(=O)OCC)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000004698109 570394225 /nfs/dbraw/zinc/39/42/25/570394225.db2.gz YUCJEEBSDJAUPY-UHFFFAOYSA-N 0 0 378.808 3.081 50 30 GGEARN COC(=O)/C=C1/S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000004699819 570394649 /nfs/dbraw/zinc/39/46/49/570394649.db2.gz LXUWCQKPUCAZRJ-CZZIWQEQSA-N 0 0 396.424 3.235 50 30 GGEARN CC(C)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 ZINC000005009288 570394854 /nfs/dbraw/zinc/39/48/54/570394854.db2.gz IRFDDBIXGNNQMV-UHFFFAOYSA-N 0 0 390.443 3.092 50 30 GGEARN CN=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000004749010 570402368 /nfs/dbraw/zinc/40/23/68/570402368.db2.gz CSUBDTNLTNCFMQ-HNNXBMFYSA-N 0 0 375.400 3.237 50 30 GGEARN CC1=NN(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)[C@](O)(C(F)F)C1 ZINC000006394730 570404112 /nfs/dbraw/zinc/40/41/12/570404112.db2.gz WGTUSAOJXCMEPD-HXUWFJFHSA-N 0 0 385.370 3.313 50 30 GGEARN N#Cc1nc(-c2cccnc2)oc1NC[C@@H](c1ccccc1)N1CCOCC1 ZINC000035672507 570411698 /nfs/dbraw/zinc/41/16/98/570411698.db2.gz INBVYRFLETYEHW-IBGZPJMESA-N 0 0 375.432 3.094 50 30 GGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccccc2F)cc1 ZINC000004870624 570414392 /nfs/dbraw/zinc/41/43/92/570414392.db2.gz JEGAONRLYWHKMC-SFHVURJKSA-N 0 0 383.375 3.491 50 30 GGEARN COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(F)cc3)S2)cc1OC ZINC000004898868 570416332 /nfs/dbraw/zinc/41/63/32/570416332.db2.gz VZACPFBEEJZGQD-RYFGYPJOSA-N 0 0 387.436 3.007 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000004908342 570416981 /nfs/dbraw/zinc/41/69/81/570416981.db2.gz LBQZGPRPUAXAJQ-INIZCTEOSA-N 0 0 375.783 3.050 50 30 GGEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000004915538 570418049 /nfs/dbraw/zinc/41/80/49/570418049.db2.gz XLTXZDJBCSKQEE-UHFFFAOYSA-N 0 0 377.784 3.269 50 30 GGEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(F)cc2)cc1 ZINC000004936692 570418613 /nfs/dbraw/zinc/41/86/13/570418613.db2.gz KYDQNKXNKLLMQN-GOSISDBHSA-N 0 0 383.375 3.491 50 30 GGEARN COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2c1 ZINC000005115070 570419826 /nfs/dbraw/zinc/41/98/26/570419826.db2.gz QQZSTRZWWNAQLI-UHFFFAOYSA-N 0 0 380.473 3.385 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)cc2)cc1OC ZINC000004986895 570421531 /nfs/dbraw/zinc/42/15/31/570421531.db2.gz RQIGPGJHYOPNFT-NVXWUHKLSA-N 0 0 393.439 3.414 50 30 GGEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)c1 ZINC000004986905 570421584 /nfs/dbraw/zinc/42/15/84/570421584.db2.gz YAQLUUVVGLOKGM-KBXCAEBGSA-N 0 0 393.439 3.414 50 30 GGEARN CC(C)C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N=C1NCCS1 ZINC000004993503 570422436 /nfs/dbraw/zinc/42/24/36/570422436.db2.gz COKJZPXBVOPLNJ-JRQWYPPZSA-N 0 0 391.581 3.343 50 30 GGEARN CCOC(=O)CN1CCC(C#N)(c2ccc(OC)c(OC3CCCC3)c2)CC1 ZINC000038394023 570425503 /nfs/dbraw/zinc/42/55/03/570425503.db2.gz ZTBIBCNPNQALGN-UHFFFAOYSA-N 0 0 386.492 3.437 50 30 GGEARN COc1cc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc(OC)c1OC ZINC000005150031 570426113 /nfs/dbraw/zinc/42/61/13/570426113.db2.gz QVMZYOFHBJMKGC-UHFFFAOYSA-N 0 0 389.415 3.112 50 30 GGEARN C=CCOc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2cccc(OC)c2)S1 ZINC000006458103 570426830 /nfs/dbraw/zinc/42/68/30/570426830.db2.gz SHDSQOXJRRXHIH-VZMFNRANSA-N 0 0 395.484 3.424 50 30 GGEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000239121055 570428272 /nfs/dbraw/zinc/42/82/72/570428272.db2.gz JFEUSTQUTYARSO-UHFFFAOYSA-N 0 0 398.444 3.059 50 30 GGEARN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000005094689 570428932 /nfs/dbraw/zinc/42/89/32/570428932.db2.gz WAHHGMBMZPUBDN-UUYOSTAYSA-N 0 0 399.394 3.198 50 30 GGEARN CC(=O)OCC(=O)[C@]12O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000242648549 570432717 /nfs/dbraw/zinc/43/27/17/570432717.db2.gz QZHWBQCNOKNTPO-PKBNHJNXSA-N 0 0 386.488 3.398 50 30 GGEARN COc1cc(OC)c(C=NN2C(=S)N=NC2c2ccc(C)cc2)c(OC)c1 ZINC000244678538 570433260 /nfs/dbraw/zinc/43/32/60/570433260.db2.gz IFMIVHPXBFCFRS-UHFFFAOYSA-N 0 0 384.461 3.450 50 30 GGEARN N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCN(Cc2ccccc2)CC1 ZINC000054061435 570438301 /nfs/dbraw/zinc/43/83/01/570438301.db2.gz PUAGSVRMQQRAGW-UHFFFAOYSA-N 0 0 389.415 3.444 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)cc1OC ZINC000005427771 570438960 /nfs/dbraw/zinc/43/89/60/570438960.db2.gz QQAUDNVQAPKJPT-RNODOKPDSA-N 0 0 392.415 3.304 50 30 GGEARN COC(=O)c1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1 ZINC000100779013 570444374 /nfs/dbraw/zinc/44/43/74/570444374.db2.gz CDAADDCHKHMCFG-UHFFFAOYSA-N 0 0 399.406 3.245 50 30 biogenic GGEARN O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1ccc(Cl)cc1 ZINC000005554934 570446000 /nfs/dbraw/zinc/44/60/00/570446000.db2.gz SCHMDDMFGJSXSS-RPJLVFAOSA-N 0 0 388.836 3.412 50 30 GGEARN CCOC(=O)c1ccc(N2C=C3C(=O)c4ccccc4O[C@@H]3SCC2=O)cc1 ZINC000226758984 570461326 /nfs/dbraw/zinc/46/13/26/570461326.db2.gz KPZTUTDICHWJBN-OAQYLSRUSA-N 0 0 395.436 3.428 50 30 GGEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005931589 570462201 /nfs/dbraw/zinc/46/22/01/570462201.db2.gz XGOMQKYHOWLTLN-HNNXBMFYSA-N 0 0 382.489 3.122 50 30 GGEARN CCOc1ccc([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000005997549 570463768 /nfs/dbraw/zinc/46/37/68/570463768.db2.gz IFYJHBRWLMDFCB-OAHLLOKOSA-N 0 0 383.473 3.455 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)C1=C(CCCC1=O)N2 ZINC000006001752 570464089 /nfs/dbraw/zinc/46/40/89/570464089.db2.gz UQLMPAUQYDKRFF-OAHLLOKOSA-N 0 0 383.473 3.455 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000006238877 570473483 /nfs/dbraw/zinc/47/34/83/570473483.db2.gz VIEWYCMXJHWTEX-IBGZPJMESA-N 0 0 381.428 3.310 50 30 GGEARN COc1cccc(C2N=NC(=S)N2N=C[C@@H]2c3ccccc3CC[C@@H]2O)c1 ZINC000006647529 570485883 /nfs/dbraw/zinc/48/58/83/570485883.db2.gz MAZBWPJOOWNMFS-YAHSPCSVSA-N 0 0 380.473 3.167 50 30 GGEARN O=C1CCN(Cc2ccccc2)C(=O)/C1=C1\CCN(Cc2ccccc2)C(=O)C1 ZINC000380910114 570491393 /nfs/dbraw/zinc/49/13/93/570491393.db2.gz KSXDVIMGGTUSDV-BSYVCWPDSA-N 0 0 388.467 3.107 50 30 GGEARN N#Cc1ccc(Cl)cc1NC(=O)C1CN(C(=O)c2ccc(F)c(F)c2)C1 ZINC000070655740 570493862 /nfs/dbraw/zinc/49/38/62/570493862.db2.gz HXRGVDUMQQVFRL-UHFFFAOYSA-N 0 0 375.762 3.201 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 ZINC000006813496 570495046 /nfs/dbraw/zinc/49/50/46/570495046.db2.gz PFMNYBOMJTWMDD-QGZVFWFLSA-N 0 0 377.425 3.317 50 30 GGEARN N#Cc1ccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 ZINC000005181401 570495938 /nfs/dbraw/zinc/49/59/38/570495938.db2.gz NHRPNJYWGCCWQG-UHFFFAOYSA-N 0 0 393.428 3.039 50 30 GGEARN CCCOC(=O)c1cccc(N2CC(=O)C(c3nc4cc(C)ccc4[nH]3)=C2N)c1 ZINC000005182914 570496461 /nfs/dbraw/zinc/49/64/61/570496461.db2.gz PJLYLZXGYLXPRS-UHFFFAOYSA-N 0 0 390.443 3.155 50 30 GGEARN COc1ccc(C(=N)NOC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC ZINC000004915114 570498891 /nfs/dbraw/zinc/49/88/91/570498891.db2.gz UIHGHHNUDBKYIT-UHFFFAOYSA-N 0 0 392.839 3.378 50 30 GGEARN C[C@H]1CCc2c(C#N)c(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000005190280 570499028 /nfs/dbraw/zinc/49/90/28/570499028.db2.gz CCUKDGHFNXHKNL-NSHDSACASA-N 0 0 392.477 3.296 50 30 GGEARN CN(CC(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1)c1ncnc2nc[nH]c21 ZINC000068916565 570504386 /nfs/dbraw/zinc/50/43/86/570504386.db2.gz YUPWOGQBGNTWOI-UHFFFAOYSA-N 0 0 399.414 3.092 50 30 GGEARN C=CCOc1ccc(-c2nc3s/c(=C\c4cccc(F)c4)c(=O)n3n2)cc1 ZINC000002703792 570505647 /nfs/dbraw/zinc/50/56/47/570505647.db2.gz LDLGODLMQSOITI-ATVHPVEESA-N 0 0 379.416 3.070 50 30 GGEARN COC(=O)[C@@H](/C=N/OCc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccc1 ZINC000005209659 570506898 /nfs/dbraw/zinc/50/68/98/570506898.db2.gz OKBMAPLFYAWRQG-PPAWOMOGSA-N 0 0 395.242 3.467 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(OC)cc1 ZINC000005208506 570506993 /nfs/dbraw/zinc/50/69/93/570506993.db2.gz RZXXUONSWIYSQC-UHFFFAOYSA-N 0 0 385.449 3.167 50 30 GGEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)cc1 ZINC000005205893 570507717 /nfs/dbraw/zinc/50/77/17/570507717.db2.gz CHXDJKBOMLWTBC-QKKBWIMNSA-N 0 0 388.427 3.408 50 30 GGEARN CCOC(=O)c1c(NC(=O)[C@](F)(OC)C(F)(F)F)sc2c1CCN(C)C2 ZINC000036013439 570510660 /nfs/dbraw/zinc/51/06/60/570510660.db2.gz HXWGXXGLHJADCQ-AWEZNQCLSA-N 0 0 398.378 3.375 50 30 GGEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000006661235 570523903 /nfs/dbraw/zinc/52/39/03/570523903.db2.gz WRCZKLIGLBREQV-UHFFFAOYSA-N 0 0 382.807 3.422 50 30 GGEARN C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000001114218 570534746 /nfs/dbraw/zinc/53/47/46/570534746.db2.gz TVCYLBHPUMKYMA-QLFBSQMISA-N 0 0 379.526 3.108 50 30 GGEARN C=CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 ZINC000002926615 570536344 /nfs/dbraw/zinc/53/63/44/570536344.db2.gz YREGFINJJWEJSD-UHFFFAOYSA-N 0 0 390.530 3.214 50 30 GGEARN N#Cc1nc(-c2cccs2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000006697335 570537464 /nfs/dbraw/zinc/53/74/64/570537464.db2.gz NSYOEKHVUPXQJA-UHFFFAOYSA-N 0 0 382.420 3.376 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000008741423 570538925 /nfs/dbraw/zinc/53/89/25/570538925.db2.gz ZWVDHDZYXWLCMP-KRWDZBQOSA-N 0 0 377.425 3.317 50 30 GGEARN CCC(=O)N=C(NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 ZINC000005274250 570547440 /nfs/dbraw/zinc/54/74/40/570547440.db2.gz MHCRLQWDTZWKTQ-UHFFFAOYSA-N 0 0 394.479 3.120 50 30 GGEARN N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000006729791 570549485 /nfs/dbraw/zinc/54/94/85/570549485.db2.gz LXWJBYYAULAJQH-UHFFFAOYSA-N 0 0 376.391 3.315 50 30 GGEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)C1CCCCC1 ZINC000005307209 570551338 /nfs/dbraw/zinc/55/13/38/570551338.db2.gz ROYVTCJARCSFKX-YUMLTWSLSA-N 0 0 396.509 3.007 50 30 GGEARN COc1cccc([C@H]2C3C(=O)C[C@@H](c4ccccc4O)CC3=Nc3ncnn32)c1 ZINC000005324902 570553954 /nfs/dbraw/zinc/55/39/54/570553954.db2.gz RSKDRTRGLQSHKV-QKKBWIMNSA-N 0 0 388.427 3.408 50 30 GGEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc2c(c1)OCCO2 ZINC000009423541 570557902 /nfs/dbraw/zinc/55/79/02/570557902.db2.gz AHGBIRHLEUUXRV-UHFFFAOYSA-N 0 0 391.452 3.298 50 30 GGEARN N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2cc3c(cc2C1)OCCCO3 ZINC000005346169 570561124 /nfs/dbraw/zinc/56/11/24/570561124.db2.gz CUGVLKJNILOWGH-UHFFFAOYSA-N 0 0 397.862 3.370 50 30 GGEARN CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000004328591 570572896 /nfs/dbraw/zinc/57/28/96/570572896.db2.gz JKVXZISQSJLZAM-IXDOHACOSA-N 0 0 395.507 3.157 50 30 GGEARN CC(C)C(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21 ZINC000006759841 570574746 /nfs/dbraw/zinc/57/47/46/570574746.db2.gz WRKOEDXBDHQKCJ-UHFFFAOYSA-N 0 0 385.441 3.071 50 30 GGEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccncc1 ZINC000003386122 570588828 /nfs/dbraw/zinc/58/88/28/570588828.db2.gz LQFKQIDIYXBVHX-UHFFFAOYSA-N 0 0 391.500 3.203 50 30 GGEARN Oc1ccc2ccccc2c1C=NN1C(=S)N=NC1c1n[nH]c2c1CCC2 ZINC000006785800 570591956 /nfs/dbraw/zinc/59/19/56/570591956.db2.gz MRHQJHUJUBNBON-KEBDBYFISA-N 0 0 376.445 3.187 50 30 GGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000005445216 570595376 /nfs/dbraw/zinc/59/53/76/570595376.db2.gz SIXQPXICPAANHW-GHNGSUTGSA-N 0 0 384.863 3.323 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(O)c1 ZINC000006813534 570617620 /nfs/dbraw/zinc/61/76/20/570617620.db2.gz ROFOTIQTFMZJAF-PBHICJAKSA-N 0 0 385.441 3.211 50 30 GGEARN CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013511234 570633097 /nfs/dbraw/zinc/63/30/97/570633097.db2.gz DRUJCSCMETVQOA-UHFFFAOYSA-N 0 0 398.551 3.452 50 30 GGEARN CCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013510192 570633187 /nfs/dbraw/zinc/63/31/87/570633187.db2.gz HKTSQTLHHOUEFS-UHFFFAOYSA-N 0 0 384.524 3.062 50 30 GGEARN C=C(C)COc1ccc(NC(=O)N2CCC(C(=O)N[C@H](C)COC)CC2)cc1 ZINC000299797443 570653864 /nfs/dbraw/zinc/65/38/64/570653864.db2.gz AOXGCWVFIMGVKK-MRXNPFEDSA-N 0 0 389.496 3.037 50 30 GGEARN Cn1cccc1/C=C1\C(=O)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000012407426 570654427 /nfs/dbraw/zinc/65/44/27/570654427.db2.gz DEQHPMVARMPAHK-XMHGGMMESA-N 0 0 378.453 3.453 50 30 GGEARN CCOC(=O)[C@]1(C)C(=NNc2cccc(Cl)c2)C(=O)C(=O)N1c1ccccc1 ZINC000012412360 570656540 /nfs/dbraw/zinc/65/65/40/570656540.db2.gz QPHUIARYXQDTIZ-MCIDSYJDSA-N 0 0 399.834 3.046 50 30 GGEARN Cc1c(C#N)c2nc3ccccc3n2c(O)c1CCC(=O)Nc1nccs1 ZINC000013655394 570665196 /nfs/dbraw/zinc/66/51/96/570665196.db2.gz BWDQKNHVONWULZ-UHFFFAOYSA-N 0 0 377.429 3.401 50 30 GGEARN CN1CCc2c(C#N)c(N3CCC(Cc4ccccc4)CC3)n3cnnc3c2C1 ZINC000013687104 570668167 /nfs/dbraw/zinc/66/81/67/570668167.db2.gz HLQVPKOATGDDDP-UHFFFAOYSA-N 0 0 386.503 3.048 50 30 GGEARN CC(C)NC(=O)c1ccc(Cn2c(SCC#N)nc3ccccc3c2=O)cc1 ZINC000012414601 570668510 /nfs/dbraw/zinc/66/85/10/570668510.db2.gz CPOAUDFJASKFAK-UHFFFAOYSA-N 0 0 392.484 3.199 50 30 GGEARN CCCNC(=O)c1ccc2c(c1)nc(SCC#N)n(-c1cccc(F)c1)c2=O ZINC000012415196 570669511 /nfs/dbraw/zinc/66/95/11/570669511.db2.gz BEWKXNVZCRTBKJ-UHFFFAOYSA-N 0 0 396.447 3.280 50 30 GGEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)cc1 ZINC000012421000 570672721 /nfs/dbraw/zinc/67/27/21/570672721.db2.gz SOXYMOYQTHESCM-UHFFFAOYSA-N 0 0 396.472 3.384 50 30 GGEARN CCCCCCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000053308004 570674584 /nfs/dbraw/zinc/67/45/84/570674584.db2.gz KQQZBXVSHIUACI-UHFFFAOYSA-N 0 0 375.517 3.164 50 30 biogenic GGEARN COCCCN1COc2ccc3c(c2C1)O/C(=C\c1ccc(OC)cc1)C3=O ZINC000012442614 570677520 /nfs/dbraw/zinc/67/75/20/570677520.db2.gz SEBDEKIBLJQQPX-NDENLUEZSA-N 0 0 381.428 3.500 50 30 biogenic GGEARN O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H](c1ccccn1)[C@H]1C[C@@H](O)C1 ZINC000243885550 570691510 /nfs/dbraw/zinc/69/15/10/570691510.db2.gz AACMBMORLUTNGW-MFEFFIJZSA-N 0 0 376.456 3.217 50 30 GGEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)cc1 ZINC000005799644 570693070 /nfs/dbraw/zinc/69/30/70/570693070.db2.gz INDHTQWGQOMIFM-LIRRHRJNSA-N 0 0 381.428 3.044 50 30 GGEARN COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccccc2OC)CC(=O)N1C ZINC000012631557 570693427 /nfs/dbraw/zinc/69/34/27/570693427.db2.gz YPDVQKMOQZIJMI-WXVFVKJXSA-N 0 0 399.472 3.294 50 30 GGEARN CC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000004356850 570696456 /nfs/dbraw/zinc/69/64/56/570696456.db2.gz YUQOHRDOSXTMHZ-YPAWHYETSA-N 0 0 383.407 3.406 50 30 GGEARN CCCn1ncc(-c2cc(-c3ccc(OCCO)cc3)c(C#N)c(N)n2)c1C ZINC000071439452 570698835 /nfs/dbraw/zinc/69/88/35/570698835.db2.gz IPZDCQOHTFNVDN-UHFFFAOYSA-N 0 0 377.448 3.156 50 30 GGEARN COc1ccccc1NC(=O)CSc1nc2c(cc1C#N)N1CCC2CC1 ZINC000004623376 570699660 /nfs/dbraw/zinc/69/96/60/570699660.db2.gz WFYQGOKXRHFGPV-UHFFFAOYSA-N 0 0 380.473 3.390 50 30 GGEARN Cn1cc(-c2cc(-c3cnn(-c4ccc(Cl)cc4)c3)nc(N)c2C#N)cn1 ZINC000071552114 570704509 /nfs/dbraw/zinc/70/45/09/570704509.db2.gz MZQJNUPXKZPJJO-UHFFFAOYSA-N 0 0 375.823 3.442 50 30 GGEARN CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21 ZINC000004368953 570711643 /nfs/dbraw/zinc/71/16/43/570711643.db2.gz ABZWNXQQPRBSII-HNENSFHCSA-N 0 0 394.402 3.268 50 30 GGEARN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(O)c1 ZINC000017782822 570715121 /nfs/dbraw/zinc/71/51/21/570715121.db2.gz GWVXQSBCYYKLHY-HXUWFJFHSA-N 0 0 376.412 3.401 50 30 GGEARN C/C(=N/N=C1/NC(=O)C(Cc2ccccc2[N+](=O)[O-])S1)c1ccc(F)cc1 ZINC000012843827 570723940 /nfs/dbraw/zinc/72/39/40/570723940.db2.gz LNKAFQIZKGNOJN-SJJOQSKNSA-N 0 0 386.408 3.288 50 30 GGEARN CCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c(C#N)c1C ZINC000004385432 570726550 /nfs/dbraw/zinc/72/65/50/570726550.db2.gz WCPMOTZZVCHYRJ-ZDUSSCGKSA-N 0 0 397.456 3.097 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1OC ZINC000004736524 570729876 /nfs/dbraw/zinc/72/98/76/570729876.db2.gz CTDMFGYJQRAMFN-UHFFFAOYSA-N 0 0 387.490 3.327 50 30 GGEARN Cn1cc(-c2cc(-c3cnn(-c4cccc(Cl)c4)c3)nc(N)c2C#N)cn1 ZINC000071575252 570739136 /nfs/dbraw/zinc/73/91/36/570739136.db2.gz JYFHLFCJAWJION-UHFFFAOYSA-N 0 0 375.823 3.442 50 30 GGEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C)o2)c1 ZINC000013119700 570746833 /nfs/dbraw/zinc/74/68/33/570746833.db2.gz KVCJJLOAGNMDAH-SFHVURJKSA-N 0 0 385.416 3.211 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)c1 ZINC000013119695 570746865 /nfs/dbraw/zinc/74/68/65/570746865.db2.gz QSCBOCKJRCDPMH-IBGZPJMESA-N 0 0 390.395 3.462 50 30 GGEARN N/C(=N\O)c1nc(N(c2ccccc2)c2ccccc2)nc(N2CCCC2)n1 ZINC000013123697 570747495 /nfs/dbraw/zinc/74/74/95/570747495.db2.gz DFIBKKCZVMHTRL-UHFFFAOYSA-N 0 0 375.436 3.036 50 30 GGEARN Cc1cccc(-c2nc(NC(=O)N3CCC(Oc4cccnc4)CC3)n[nH]2)c1 ZINC000063845637 570750844 /nfs/dbraw/zinc/75/08/44/570750844.db2.gz JTLIRXPPYSLIEW-UHFFFAOYSA-N 0 0 378.436 3.264 50 30 GGEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCC(C)C)o2)cc1 ZINC000036627619 570765429 /nfs/dbraw/zinc/76/54/29/570765429.db2.gz LKRVVRHMTMPHBP-UHFFFAOYSA-N 0 0 376.482 3.312 50 30 GGEARN N=C(Cn1c2ccccc2nc1C(F)(F)F)NOC(=O)c1ccccc1F ZINC000013640630 570765642 /nfs/dbraw/zinc/76/56/42/570765642.db2.gz YOORJELCBHEUGK-UHFFFAOYSA-N 0 0 380.301 3.323 50 30 GGEARN Cc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1ccc2c(c1)OCO2 ZINC000004455759 570785102 /nfs/dbraw/zinc/78/51/02/570785102.db2.gz CQJKWCOKPKRICJ-AWQFTUOYSA-N 0 0 389.375 3.240 50 30 GGEARN CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257358864 570786102 /nfs/dbraw/zinc/78/61/02/570786102.db2.gz WVRZJAMAOJQSRN-QFCRKXLFSA-N 0 0 386.488 3.158 50 30 GGEARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O ZINC000004472337 570796974 /nfs/dbraw/zinc/79/69/74/570796974.db2.gz UACNFQRHUKIRGQ-UJFYRASASA-N 0 0 382.397 3.416 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005931251 570805038 /nfs/dbraw/zinc/80/50/38/570805038.db2.gz IXJBBGCBIDQHBK-CQSZACIVSA-N 0 0 382.489 3.478 50 30 GGEARN Cc1nn(-c2ccccc2)c(C)c1C=NN1C(=S)N=NC1c1cccnc1 ZINC000006008335 570813468 /nfs/dbraw/zinc/81/34/68/570813468.db2.gz PQGGSUQQLLXPBZ-CIAFOILYSA-N 0 0 375.461 3.314 50 30 GGEARN COc1ccccc1-c1nc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)n[nH]1 ZINC000052778673 570817541 /nfs/dbraw/zinc/81/75/41/570817541.db2.gz LHAQPGNAIYDWJS-HNNXBMFYSA-N 0 0 391.431 3.117 50 30 GGEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cccc(Cl)c2)c2ccccc21 ZINC000001889117 570822292 /nfs/dbraw/zinc/82/22/92/570822292.db2.gz UTBZQQWVLKHRTK-MSUUIHNZSA-N 0 0 382.803 3.003 50 30 GGEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1cccnc1 ZINC000101476983 570823981 /nfs/dbraw/zinc/82/39/81/570823981.db2.gz CZDIGESPVHPIPP-LJQANCHMSA-N 0 0 386.415 3.086 50 30 GGEARN N#Cc1c(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)sc2c1CCCCC2 ZINC000102445324 570849290 /nfs/dbraw/zinc/84/92/90/570849290.db2.gz VZTRLLOOMSUAFA-GASCZTMLSA-N 0 0 399.516 3.392 50 30 GGEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(O)cc2)cc1 ZINC000019138155 570852398 /nfs/dbraw/zinc/85/23/98/570852398.db2.gz VVCQSEUUWSLXTE-ICSRJNTNSA-N 0 0 393.439 3.458 50 30 GGEARN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)c(OC)c2)SC1=S ZINC000004543777 570855773 /nfs/dbraw/zinc/85/57/73/570855773.db2.gz GXPSXHLZZJEHBG-XNTDXEJSSA-N 0 0 393.486 3.024 50 30 GGEARN CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccccc1F)c1nc(C#N)c(C#N)nc12 ZINC000004727514 570863111 /nfs/dbraw/zinc/86/31/11/570863111.db2.gz SNRYUDSNEJQOQQ-LEWJYISDSA-N 0 0 375.407 3.327 50 30 GGEARN CCOC(=O)c1cccc(NC=C(C#N)S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000334157913 570875762 /nfs/dbraw/zinc/87/57/62/570875762.db2.gz AZRKQBXVRDPILW-UHFFFAOYSA-N 0 0 386.429 3.087 50 30 GGEARN CCOC(=O)c1ccccc1NC=C(C#N)S(=O)(=O)c1ccc(OC)cc1 ZINC000334158113 570875822 /nfs/dbraw/zinc/87/58/22/570875822.db2.gz QVNRLCJDNYVBAM-UHFFFAOYSA-N 0 0 386.429 3.087 50 30 GGEARN N#Cc1cccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3nc[nH]c32)c1 ZINC000170621902 570877344 /nfs/dbraw/zinc/87/73/44/570877344.db2.gz HENOVTKWJOGZRT-UHFFFAOYSA-N 0 0 396.458 3.295 50 30 GGEARN CC1(C)Cc2ccccc2C2=NN[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N21 ZINC000003668093 570882109 /nfs/dbraw/zinc/88/21/09/570882109.db2.gz VISLAHYTTBTJPT-HNNXBMFYSA-N 0 0 385.283 3.067 50 30 GGEARN CC1(C)Cc2ccccc2C2=NN[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N21 ZINC000003668094 570882200 /nfs/dbraw/zinc/88/22/00/570882200.db2.gz VISLAHYTTBTJPT-OAHLLOKOSA-N 0 0 385.283 3.067 50 30 GGEARN Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)N1CCCn2nc(C#N)cc2C1 ZINC000584886941 570887406 /nfs/dbraw/zinc/88/74/06/570887406.db2.gz MZGGBKCPQCDBHM-GOSISDBHSA-N 0 0 379.464 3.281 50 30 GGEARN CC(Nc1ccc(C(=O)NCc2ccccc2)cc1)=C1C(=O)C=C(C)OC1=O ZINC000104162544 570896578 /nfs/dbraw/zinc/89/65/78/570896578.db2.gz BWHYOGGAMPKGKM-HMMYKYKNSA-N 0 0 376.412 3.332 50 30 GGEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000104181263 570897088 /nfs/dbraw/zinc/89/70/88/570897088.db2.gz UIWKPSJSWBPNEY-IBOXJLQUSA-N 0 0 377.425 3.473 50 30 GGEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(Cl)cn2)c(C#N)c1C1CC1 ZINC000013577377 570898951 /nfs/dbraw/zinc/89/89/51/570898951.db2.gz NCERCCAZAVGZJY-UHFFFAOYSA-N 0 0 384.852 3.064 50 30 GGEARN N#Cc1c2c(sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)CCC2 ZINC000004739317 570904409 /nfs/dbraw/zinc/90/44/09/570904409.db2.gz QNXQPHIDFFFFMM-UHFFFAOYSA-N 0 0 398.444 3.106 50 30 GGEARN Cc1c(C=NNc2cc(N(C)C)nc(N(C)C)n2)c(Cl)nn1-c1ccccc1 ZINC000004588189 570922870 /nfs/dbraw/zinc/92/28/70/570922870.db2.gz SNWXUVOFOGIKAE-CIAFOILYSA-N 0 0 398.902 3.202 50 30 GGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1ccc(N2CCCC2)cc1 ZINC000017155783 570928965 /nfs/dbraw/zinc/92/89/65/570928965.db2.gz JHDGKAUAUBYJSK-UHFFFAOYSA-N 0 0 396.878 3.109 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1 ZINC000016737187 570932245 /nfs/dbraw/zinc/93/22/45/570932245.db2.gz VTLLJWQUCFAVPZ-LJQANCHMSA-N 0 0 399.418 3.185 50 30 GGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2)cc1 ZINC000016737377 570932249 /nfs/dbraw/zinc/93/22/49/570932249.db2.gz LFZMUCVJKHGJHR-HXUWFJFHSA-N 0 0 393.439 3.212 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1 ZINC000016737189 570932304 /nfs/dbraw/zinc/93/23/04/570932304.db2.gz VTLLJWQUCFAVPZ-IBGZPJMESA-N 0 0 399.418 3.185 50 30 GGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc(OC)ccc2OC)cc1 ZINC000006876035 570939163 /nfs/dbraw/zinc/93/91/63/570939163.db2.gz LAOFGZFESCMAPT-UDWIEESQSA-N 0 0 399.476 3.227 50 30 GGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000006876103 570939630 /nfs/dbraw/zinc/93/96/30/570939630.db2.gz JLRBUWSLXWNUPS-WOJGMQOQSA-N 0 0 384.421 3.118 50 30 GGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(OC)cc2OC)cc1 ZINC000006876086 570939696 /nfs/dbraw/zinc/93/96/96/570939696.db2.gz PQHDYDDZXJKFNZ-UDWIEESQSA-N 0 0 399.476 3.227 50 30 GGEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccccc1 ZINC000004736422 570950528 /nfs/dbraw/zinc/95/05/28/570950528.db2.gz IVIJJMUHYFRZFV-LLVKDONJSA-N 0 0 386.506 3.410 50 30 GGEARN CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000004739646 570953773 /nfs/dbraw/zinc/95/37/73/570953773.db2.gz BNAIEQVDLRMYME-IECUCWQJSA-N 0 0 395.484 3.463 50 30 GGEARN CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccc(F)c(F)c1)c1nc(C#N)c(C#N)nc12 ZINC000004744732 570954682 /nfs/dbraw/zinc/95/46/82/570954682.db2.gz ALMKITXPGWQNIY-LEWJYISDSA-N 0 0 393.397 3.466 50 30 GGEARN CCCCCCCCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002520862 570965941 /nfs/dbraw/zinc/96/59/41/570965941.db2.gz GJTYXDTYGLKOTF-UHFFFAOYSA-N 0 0 375.517 3.164 50 30 GGEARN C=CCN1CC2(CCC1=O)CCN(C(=O)c1cccc(OC(F)F)c1)CC2 ZINC000091616678 570984189 /nfs/dbraw/zinc/98/41/89/570984189.db2.gz ZRYYFPGOECDSDG-UHFFFAOYSA-N 0 0 378.419 3.319 50 30 GGEARN C#CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3)no2)cc1 ZINC000008570549 570984745 /nfs/dbraw/zinc/98/47/45/570984745.db2.gz JNPMEDDPFPACGS-UHFFFAOYSA-N 0 0 377.400 3.029 50 30 GGEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(C)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000044974055 570984930 /nfs/dbraw/zinc/98/49/30/570984930.db2.gz QWGRDJFTVGEHJB-KRWDZBQOSA-N 0 0 395.459 3.296 50 30 GGEARN COc1cc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000044973900 570985072 /nfs/dbraw/zinc/98/50/72/570985072.db2.gz BUPRLLLXHLOXCY-CQSZACIVSA-N 0 0 399.472 3.347 50 30 GGEARN Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000044974074 570985418 /nfs/dbraw/zinc/98/54/18/570985418.db2.gz NWCABWFYSOZQRB-HNNXBMFYSA-N 0 0 380.404 3.187 50 30 GGEARN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1 ZINC000004717928 570991179 /nfs/dbraw/zinc/99/11/79/570991179.db2.gz ZRPHZYINOYRYBN-AUSJPIAWSA-N 0 0 379.412 3.073 50 30 GGEARN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000004742215 570992262 /nfs/dbraw/zinc/99/22/62/570992262.db2.gz KDUXLDODBSJBFX-BXTJHSDWSA-N 0 0 397.402 3.212 50 30 GGEARN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000004742209 570992300 /nfs/dbraw/zinc/99/23/00/570992300.db2.gz KDUXLDODBSJBFX-AUSJPIAWSA-N 0 0 397.402 3.212 50 30 GGEARN Cc1sc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c(C#N)c1C ZINC000002181075 570993610 /nfs/dbraw/zinc/99/36/10/570993610.db2.gz LLVHYMIEQIHGOP-UHFFFAOYSA-N 0 0 384.490 3.158 50 30 GGEARN CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C#N ZINC000004809072 570995821 /nfs/dbraw/zinc/99/58/21/570995821.db2.gz YHGDJQQXFBAUKG-UHFFFAOYSA-N 0 0 377.473 3.491 50 30 GGEARN C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2CCS(C)(=O)=O)c1C ZINC000065375106 571000320 /nfs/dbraw/zinc/00/03/20/571000320.db2.gz RGJCQMZDNBPQHS-UHFFFAOYSA-N 0 0 384.505 3.261 50 30 GGEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccccc1 ZINC000007720954 571046390 /nfs/dbraw/zinc/04/63/90/571046390.db2.gz YYMVFFXVTITOKF-UHFFFAOYSA-N 0 0 379.416 3.339 50 30 GGEARN Cc1ccc(C)c(OCC(=O)NC2CCN(c3ncccc3C#N)CC2)c1C ZINC000055099776 1406885092 /nfs/dbraw/zinc/88/50/92/1406885092.db2.gz CQUFLHMEZYTIEJ-UHFFFAOYSA-N 0 0 378.476 3.043 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002276699 1398306131 /nfs/dbraw/zinc/30/61/31/1398306131.db2.gz CSKWEEXHBKWIOP-HNNXBMFYSA-N 0 0 386.404 3.085 50 30 GGEARN COc1cc(/C=N/n2cnc3c4cc(C)ccc4[nH]c3c2=O)cc(OC)c1OC ZINC000002267033 1398306299 /nfs/dbraw/zinc/30/62/99/1398306299.db2.gz ODYPYFOHLCIIMT-AUEPDCJTSA-N 0 0 392.415 3.094 50 30 GGEARN C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCc2ccccc2C1 ZINC000002319729 1398307021 /nfs/dbraw/zinc/30/70/21/1398307021.db2.gz ZVOAKPNHWYOFJS-GOSISDBHSA-N 0 0 383.455 3.102 50 30 GGEARN COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000002302976 1398307176 /nfs/dbraw/zinc/30/71/76/1398307176.db2.gz GPCJNAYIVIATDV-KRWDZBQOSA-N 0 0 397.523 3.118 50 30 GGEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 ZINC000002381824 1398308843 /nfs/dbraw/zinc/30/88/43/1398308843.db2.gz VIUDPZBXTYZPHE-INIZCTEOSA-N 0 0 382.464 3.197 50 30 GGEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000002415138 1398310248 /nfs/dbraw/zinc/31/02/48/1398310248.db2.gz KXTPLPWPHBUPDZ-QGZVFWFLSA-N 0 0 395.507 3.112 50 30 GGEARN C=C(C)Cn1c2sc3c(c2c(=N)n(Cc2ccco2)c1=O)CC(C)(C)OC3 ZINC000002453948 1398311402 /nfs/dbraw/zinc/31/14/02/1398311402.db2.gz XSMUONSPPXLHLF-UHFFFAOYSA-N 0 0 385.489 3.413 50 30 GGEARN CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C#N ZINC000002881357 1398321350 /nfs/dbraw/zinc/32/13/50/1398321350.db2.gz TUQFDKUZBXWGKX-UHFFFAOYSA-N 0 0 393.472 3.479 50 30 GGEARN COc1cccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)c1 ZINC000003104896 1398327093 /nfs/dbraw/zinc/32/70/93/1398327093.db2.gz BUMLQGZHXOSJCC-UHFFFAOYSA-N 0 0 385.471 3.443 50 30 GGEARN O=[N+]([O-])c1ccc(N=NCc2ccc(OS(=O)(=O)c3ccccc3)cc2)nc1 ZINC000004082496 1398378348 /nfs/dbraw/zinc/37/83/48/1398378348.db2.gz HIUZBGGKXWUNEI-UDWIEESQSA-N 0 0 398.400 3.204 50 30 GGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004076525 1398378856 /nfs/dbraw/zinc/37/88/56/1398378856.db2.gz ZBLJVHMFXQKUTI-UHFFFAOYSA-N 0 0 381.413 3.466 50 30 GGEARN COc1ccc(CC(=O)C=C2NCCc3cc4c(cc32)OCCCO4)c(OC)c1 ZINC000004090410 1398379962 /nfs/dbraw/zinc/37/99/62/1398379962.db2.gz HVBUMURYPIQGDD-NDENLUEZSA-N 0 0 395.455 3.164 50 30 biogenic GGEARN C=CCOc1ccc(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004182834 1398382244 /nfs/dbraw/zinc/38/22/44/1398382244.db2.gz LIFMAXSTPAJAMG-LJQANCHMSA-N 0 0 385.485 3.081 50 30 GGEARN CCOC(=O)Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000004181383 1398382609 /nfs/dbraw/zinc/38/26/09/1398382609.db2.gz PFCDGCMJXIWTOX-PXLXIMEGSA-N 0 0 397.431 3.288 50 30 GGEARN Cc1nn(C)c2ncc(C(=O)ONC(=N)c3ccc(Cl)cc3)c(Cl)c12 ZINC000004286738 1398388851 /nfs/dbraw/zinc/38/88/51/1398388851.db2.gz XBMFAHILKFTAJR-UHFFFAOYSA-N 0 0 378.219 3.061 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)C(C(=O)OC)=C(C)N2 ZINC000008135250 1398806933 /nfs/dbraw/zinc/80/69/33/1398806933.db2.gz HXNFDDGDPNZIDN-OAHLLOKOSA-N 0 0 399.472 3.061 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)C(C(=O)OC)=C(C)N2 ZINC000008135246 1398807091 /nfs/dbraw/zinc/80/70/91/1398807091.db2.gz HXNFDDGDPNZIDN-HNNXBMFYSA-N 0 0 399.472 3.061 50 30 GGEARN COc1cc(C=Nn2cn[nH]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000008471632 1398832967 /nfs/dbraw/zinc/83/29/67/1398832967.db2.gz IHQOGIRBXNOYRG-DJKKODMXSA-N 0 0 385.405 3.319 50 30 GGEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccco2)c1 ZINC000008845233 1398847285 /nfs/dbraw/zinc/84/72/85/1398847285.db2.gz JPZBQTPWOTXGSB-GOSISDBHSA-N 0 0 385.416 3.293 50 30 GGEARN COC(=O)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O ZINC000008990987 1398851556 /nfs/dbraw/zinc/85/15/56/1398851556.db2.gz WGWQAJMJLQAHSI-DNTJNYDQSA-N 0 0 393.395 3.355 50 30 GGEARN Cc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C/c3ccccc3)S2)cc1C ZINC000009012023 1398852046 /nfs/dbraw/zinc/85/20/46/1398852046.db2.gz KHYXBSCJTCPFIF-RHLNUJDMSA-N 0 0 380.473 3.254 50 30 GGEARN N#Cc1c2c(sc1NC(=O)c1nn(-c3ccccc3)ccc1=O)CCCC2 ZINC000009576536 1398860582 /nfs/dbraw/zinc/86/05/82/1398860582.db2.gz NKFLHUGRHRQHOD-UHFFFAOYSA-N 0 0 376.441 3.297 50 30 GGEARN COCCn1c(C)cc(C(=O)CSc2nc(C)cc(COC)c2C#N)c1C ZINC000010231437 1398881729 /nfs/dbraw/zinc/88/17/29/1398881729.db2.gz QZLGWXFUNWIHCW-UHFFFAOYSA-N 0 0 387.505 3.448 50 30 GGEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)C2CC2)n1C ZINC000012217311 1399033976 /nfs/dbraw/zinc/03/39/76/1399033976.db2.gz JLWURCLQGZFUBK-OAHLLOKOSA-N 0 0 376.913 3.470 50 30 GGEARN N#Cc1ccc(CSC[C@H](O)[C@H](O)CSCc2ccc(C#N)cc2)cc1 ZINC000012374468 1399039896 /nfs/dbraw/zinc/03/98/96/1399039896.db2.gz IHGDHXMKNPQDTR-BGYRXZFFSA-N 0 0 384.526 3.318 50 30 GGEARN O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccccc1Cl ZINC000012959092 1399068652 /nfs/dbraw/zinc/06/86/52/1399068652.db2.gz STFJWRJQXBOAKC-NDENLUEZSA-N 0 0 389.795 3.276 50 30 GGEARN N#Cc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000055564298 1407004076 /nfs/dbraw/zinc/00/40/76/1407004076.db2.gz IKDUHPXBZYGRMF-UHFFFAOYSA-N 0 0 388.393 3.338 50 30 GGEARN COc1ccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\[O-])cc1 ZINC000020111756 1399342668 /nfs/dbraw/zinc/34/26/68/1399342668.db2.gz VWCLOXJNETWOIX-DBZAVIBRSA-N 0 0 384.432 3.230 50 30 biogenic GGEARN COc1c2c(c(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c3c1CN(C)CC3)OCO2 ZINC000020112871 1399342773 /nfs/dbraw/zinc/34/27/73/1399342773.db2.gz OYVBBIHXXRAYEQ-VMPITWQZSA-N 0 0 396.399 3.216 50 30 biogenic GGEARN COc1cc([C@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)ccc1O ZINC000020328999 1399345182 /nfs/dbraw/zinc/34/51/82/1399345182.db2.gz BAYWPRTYMKWPHJ-SNVBAGLBSA-N 0 0 380.429 3.247 50 30 GGEARN C#CCN(Cc1cnc(S(=O)(=O)CC)n1Cc1ccccc1)C1CCCCC1 ZINC000020452115 1399346708 /nfs/dbraw/zinc/34/67/08/1399346708.db2.gz LOYXVHOWAPTDDT-UHFFFAOYSA-N 0 0 399.560 3.493 50 30 GGEARN O=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)C(F)(F)OC(F)(F)F ZINC000022339151 1399455125 /nfs/dbraw/zinc/45/51/25/1399455125.db2.gz RBGWMBHQAMZBIY-UHFFFAOYSA-N 0 0 388.283 3.095 50 30 GGEARN CCc1cc(=O)n(CC(=O)Nc2cccc(C#N)c2)c(-c2cccc(F)c2)n1 ZINC000057508285 1407640025 /nfs/dbraw/zinc/64/00/25/1407640025.db2.gz VYLBVNSLHLAAER-UHFFFAOYSA-N 0 0 376.391 3.122 50 30 GGEARN COc1cccc(CCCNC(=O)N2CCN(c3ccccc3C#N)CC2)c1 ZINC000067083627 1409005293 /nfs/dbraw/zinc/00/52/93/1409005293.db2.gz OQFWZEQULHLNQR-UHFFFAOYSA-N 0 0 378.476 3.031 50 30 GGEARN Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(CC(C)C)c(=O)c2[nH]1 ZINC000067237849 1409050357 /nfs/dbraw/zinc/05/03/57/1409050357.db2.gz ZGMZUIAKXLGDNY-UHFFFAOYSA-N 0 0 395.488 3.292 50 30 GGEARN COc1cccc2cc(C(=O)Nc3ccc(F)cc3F)/c(=N/OC(C)=O)oc21 ZINC000067350842 1409081480 /nfs/dbraw/zinc/08/14/80/1409081480.db2.gz LRFLQNNALANQLX-NMWGTECJSA-N 0 0 388.326 3.351 50 30 GGEARN Cc1ccc(-c2nc(CNc3ncc(C#N)c(N)n3)[nH]c2-c2ccccn2)cc1 ZINC000067883623 1409249343 /nfs/dbraw/zinc/24/93/43/1409249343.db2.gz DVQXSAKMKJHYOR-UHFFFAOYSA-N 0 0 382.431 3.303 50 30 GGEARN N#Cc1cccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCC3)c1 ZINC000071327996 1409823403 /nfs/dbraw/zinc/82/34/03/1409823403.db2.gz FQMZBBZBWUUMNM-UHFFFAOYSA-N 0 0 386.455 3.489 50 30 GGEARN C[C@](O)(CNC(=O)C(=O)Nc1ccccc1C#N)c1ccc(-c2ccccc2)cc1 ZINC000077102295 1409893404 /nfs/dbraw/zinc/89/34/04/1409893404.db2.gz QTOWTNAAYZVEPV-DEOSSOPVSA-N 0 0 399.450 3.188 50 30 GGEARN CCOc1ccc(C(=O)NCC#CCN2CCc3ccccc3C2)cc1OCC ZINC000077100535 1409893446 /nfs/dbraw/zinc/89/34/46/1409893446.db2.gz QUAVWKOZGIDPNI-UHFFFAOYSA-N 0 0 392.499 3.276 50 30 GGEARN C[C@@](O)(CNC(=O)C(=O)Nc1ccccc1C#N)c1ccc(-c2ccccc2)cc1 ZINC000077102294 1409893581 /nfs/dbraw/zinc/89/35/81/1409893581.db2.gz QTOWTNAAYZVEPV-XMMPIXPASA-N 0 0 399.450 3.188 50 30 GGEARN COc1ccc2nc(Cl)c(/C=N/C3C4(C)CN5CN(C4)CC3(C)C5)cc2c1 ZINC000079483819 1409976591 /nfs/dbraw/zinc/97/65/91/1409976591.db2.gz VRBNERYQCIVOQA-LIMNOBDPSA-N 0 0 384.911 3.299 50 30 GGEARN C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)C(C)C)ccc32)CC1 ZINC000095481248 1410314440 /nfs/dbraw/zinc/31/44/40/1410314440.db2.gz SHJNNVRWKKSYGE-HXUWFJFHSA-N 0 0 398.507 3.082 50 30 GGEARN CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O ZINC000096019890 1410322836 /nfs/dbraw/zinc/32/28/36/1410322836.db2.gz XBQLXDNPTMNNDF-UHFFFAOYSA-N 0 0 395.507 3.409 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)c(OC)c1 ZINC000102802201 1410766867 /nfs/dbraw/zinc/76/68/67/1410766867.db2.gz IJHHDAHYUDWAKV-GROYHEBESA-N 0 0 387.819 3.409 50 30 GGEARN Cc1cc(S(=O)(=O)N2CCN(c3cccc(C#N)c3)CC2)ccc1Cl ZINC000243296555 1433449276 /nfs/dbraw/zinc/44/92/76/1433449276.db2.gz LGIHGTGLXOIQMI-UHFFFAOYSA-N 0 0 375.881 3.031 50 30 GGEARN O=C1/C(=C/c2ccc(Cl)nc2)SC(=Nn2cnnc2)N1c1ccccc1 ZINC000252427745 1433863084 /nfs/dbraw/zinc/86/30/84/1433863084.db2.gz DQMMYIXZHQTDTH-ROQGJMCKSA-N 0 0 382.836 3.267 50 30 GGEARN O=c1c2ccccc2nc(NN=Cc2ccc([N+](=O)[O-])o2)n1-c1ccccc1 ZINC000252678888 1433864248 /nfs/dbraw/zinc/86/42/48/1433864248.db2.gz HEWGEUUTHHTMDV-UHFFFAOYSA-N 0 0 375.344 3.333 50 30 GGEARN C=CC(=O)N=C1N=C2C=CC(I)=CN2Cc2ccccc21 ZINC000254872088 1433872252 /nfs/dbraw/zinc/87/22/52/1433872252.db2.gz QOMVNCOVPYPCPT-UHFFFAOYSA-N 0 0 389.196 3.206 50 30 GGEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1 ZINC000002393222 230824885 /nfs/dbraw/zinc/82/48/85/230824885.db2.gz PTUDQDSARMYDDI-UNOMPAQXSA-N 0 0 381.384 3.142 50 30 GGEARN CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)c1 ZINC000004541133 230835648 /nfs/dbraw/zinc/83/56/48/230835648.db2.gz ZWOMEAKLWRBPDY-GOSISDBHSA-N 0 0 385.416 3.293 50 30 GGEARN O=c1c(C=[NH+]C[C@@H]2CCCO2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000013638835 230885194 /nfs/dbraw/zinc/88/51/94/230885194.db2.gz UJSXSUFXEXEWDH-OVBDPADQSA-N 0 0 392.415 3.339 50 30 GGEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1\NS(=O)(=O)c2ccccc2C1=O ZINC000009421789 230872215 /nfs/dbraw/zinc/87/22/15/230872215.db2.gz GLISNVQQEHHPKB-PDGQHHTCSA-N 0 0 379.441 3.005 50 30 GGEARN CCc1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N ZINC000019337973 210241482 /nfs/dbraw/zinc/24/14/82/210241482.db2.gz OKNXXTCKCDWAQM-UHFFFAOYSA-N 0 0 390.424 3.051 50 30 GGEARN CCOc1ccc2nc(NC3=NCN([C@@H]4CCCC[C@@H]4C)CN3)nc(C)c2c1 ZINC000019325317 210240387 /nfs/dbraw/zinc/24/03/87/210240387.db2.gz YOFZYRBTBVRWFU-IFXJQAMLSA-N 0 0 382.512 3.313 50 30 GGEARN CC1(C)CC(=O)C2C(=Nc3nc(N)nn3[C@H]2c2ccc(OC(F)(F)F)cc2)C1 ZINC000018200686 210217194 /nfs/dbraw/zinc/21/71/94/210217194.db2.gz VUIBGFAPSPXSIM-AWEZNQCLSA-N 0 0 393.369 3.417 50 30 GGEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc(O)c(O)c3)C12 ZINC000018197602 210216880 /nfs/dbraw/zinc/21/68/80/210216880.db2.gz ODYPFVJSPDUUCM-ZMZPIMSZSA-N 0 0 380.429 3.167 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1O ZINC000018197629 210216625 /nfs/dbraw/zinc/21/66/25/210216625.db2.gz IZKIHKBXYDNUHE-CWTRNNRKSA-N 0 0 394.456 3.470 50 30 GGEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)ccc1O ZINC000018197627 210216149 /nfs/dbraw/zinc/21/61/49/210216149.db2.gz RCIXLYFJZGXGKD-BUXKBTBVSA-N 0 0 394.456 3.470 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1O ZINC000018197632 210216157 /nfs/dbraw/zinc/21/61/57/210216157.db2.gz IZKIHKBXYDNUHE-HXPMCKFVSA-N 0 0 394.456 3.470 50 30 GGEARN Nc1nc2n(n1)[C@@H](c1ccnc3ccccc31)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200646 210215718 /nfs/dbraw/zinc/21/57/18/210215718.db2.gz RZLKXUXEVZIJJP-ODXCJYRJSA-N 0 0 398.426 3.417 50 30 GGEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000018068807 210213678 /nfs/dbraw/zinc/21/36/78/210213678.db2.gz XTZWMAPAKWTAHT-BWORXHKJSA-N 0 0 387.436 3.424 50 30 GGEARN CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000018067037 210213275 /nfs/dbraw/zinc/21/32/75/210213275.db2.gz JKVXZISQSJLZAM-BBWFWOEESA-N 0 0 395.507 3.157 50 30 GGEARN CNC(=O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000018021500 210211988 /nfs/dbraw/zinc/21/19/88/210211988.db2.gz MEFKTAGEDNYOMD-GLEDVZQVSA-N 0 0 397.500 3.006 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1 ZINC000017180874 210205871 /nfs/dbraw/zinc/20/58/71/210205871.db2.gz CMIHFRYUFCPGHY-LJQANCHMSA-N 0 0 381.428 3.228 50 30 GGEARN CC(=[NH+]CCCN1CCOCC1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000017122624 210204094 /nfs/dbraw/zinc/20/40/94/210204094.db2.gz LJEAFIDTIMXUBN-STZFKDTASA-N 0 0 399.520 3.027 50 30 GGEARN COc1cc(/C=C/c2nc(C#N)c(N3C[C@@H](C)O[C@@H](C)C3)o2)cc(OC)c1OC ZINC000016768447 210196616 /nfs/dbraw/zinc/19/66/16/210196616.db2.gz RJRVVFUHHWBYJG-RNBGUABESA-N 0 0 399.447 3.356 50 30 GGEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1 ZINC000015919951 210179474 /nfs/dbraw/zinc/17/94/74/210179474.db2.gz KAJHJDPCGBHYNO-INIZCTEOSA-N 0 0 375.783 3.050 50 30 GGEARN COc1ccc(C[C@@H]2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1 ZINC000015822442 210171328 /nfs/dbraw/zinc/17/13/28/210171328.db2.gz ODKPGXPOBANCMD-YPKZHZFPSA-N 0 0 378.457 3.341 50 30 GGEARN CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000013989621 210097075 /nfs/dbraw/zinc/09/70/75/210097075.db2.gz CPHZJLNTOPIMMU-JTQLQIEISA-N 0 0 375.523 3.395 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(Cl)c1Cl ZINC000013519338 210065736 /nfs/dbraw/zinc/06/57/36/210065736.db2.gz PKIQZFCTUFXIAH-PWZJLYFZSA-N 0 0 382.243 3.249 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl ZINC000013285557 210057446 /nfs/dbraw/zinc/05/74/46/210057446.db2.gz UQFAQVMYPHGSRZ-SFHVURJKSA-N 0 0 375.852 3.498 50 30 GGEARN O=S(=O)(/N=C(\c1ccc(Cl)cc1)N1CCOCC1)c1ccc(Cl)cc1 ZINC000013108348 210052482 /nfs/dbraw/zinc/05/24/82/210052482.db2.gz VZPYFYVTFCSWGR-LVZFUZTISA-N 0 0 399.299 3.461 50 30 GGEARN CC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)SC3)CC1 ZINC000013118201 210051705 /nfs/dbraw/zinc/05/17/05/210051705.db2.gz KONODRAFXSYGOT-UHFFFAOYSA-N 0 0 396.516 3.450 50 30 GGEARN O=S(=O)(N/N=C1/CCCc2ccccc21)c1ccc(Br)cc1 ZINC000013108602 210051247 /nfs/dbraw/zinc/05/12/47/210051247.db2.gz YYSQNBQAJUVZLO-VLGSPTGOSA-N 0 0 379.279 3.468 50 30 GGEARN CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCC2 ZINC000013115846 210050669 /nfs/dbraw/zinc/05/06/69/210050669.db2.gz WFAUSMGSYQEJRO-UHFFFAOYSA-N 0 0 378.476 3.196 50 30 GGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1 ZINC000008996244 209808683 /nfs/dbraw/zinc/80/86/83/209808683.db2.gz XHTPCXBTHMMZTN-IBGZPJMESA-N 0 0 397.427 3.459 50 30 GGEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)o2)cc1 ZINC000008844501 209804161 /nfs/dbraw/zinc/80/41/61/209804161.db2.gz DYFFVTZTDZXTHV-UHFFFAOYSA-N 0 0 378.432 3.446 50 30 GGEARN COc1cc(/C=C/c2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc(OC)c1OC ZINC000008535492 209785315 /nfs/dbraw/zinc/78/53/15/209785315.db2.gz RJRVVFUHHWBYJG-AGKLADILSA-N 0 0 399.447 3.356 50 30 GGEARN CCCNc1c2ccccc2oc(=O)c1NS(=O)(=O)c1cccc(C#N)c1 ZINC000006914074 209706308 /nfs/dbraw/zinc/70/63/08/209706308.db2.gz QLDRZPASGSQUHS-UHFFFAOYSA-N 0 0 383.429 3.287 50 30 GGEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)c1 ZINC000006719549 209672092 /nfs/dbraw/zinc/67/20/92/209672092.db2.gz RZKVLIMRKPURAP-UHFFFAOYSA-N 0 0 394.456 3.246 50 30 GGEARN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1c(C)[nH]c(C#N)c1C)NC3=O ZINC000006659368 209666882 /nfs/dbraw/zinc/66/68/82/209666882.db2.gz PKAOGIXBHBWGJJ-QGZVFWFLSA-N 0 0 381.461 3.422 50 30 GGEARN CCn1ncc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1C ZINC000005526079 209600143 /nfs/dbraw/zinc/60/01/43/209600143.db2.gz YDSCQVAMPBKDQQ-HXUWFJFHSA-N 0 0 391.475 3.213 50 30 GGEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc(F)cc1 ZINC000005409194 209592754 /nfs/dbraw/zinc/59/27/54/209592754.db2.gz GSIHXHZRFDNKOV-MRXNPFEDSA-N 0 0 375.783 3.050 50 30 GGEARN CCCCc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005246399 209582528 /nfs/dbraw/zinc/58/25/28/209582528.db2.gz AEAODYJICOXTLQ-BPNFLLTHSA-N 0 0 394.562 3.287 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004986729 209555053 /nfs/dbraw/zinc/55/50/53/209555053.db2.gz KCDPBNLUCYPWGH-DOTOQJQBSA-N 0 0 391.423 3.428 50 30 GGEARN COc1cc(/C=C/c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc(OC)c1OC ZINC000004858467 209533860 /nfs/dbraw/zinc/53/38/60/209533860.db2.gz ZZBFAZWJZYUAJN-PSKZRQQASA-N 0 0 385.420 3.333 50 30 GGEARN CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)c(F)c1)c1nc(C#N)c(C#N)nc12 ZINC000004744733 209521084 /nfs/dbraw/zinc/52/10/84/209521084.db2.gz ALMKITXPGWQNIY-RTWAWAEBSA-N 0 0 393.397 3.466 50 30 GGEARN CCOC(=O)/C(C)=N/Nc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 ZINC000004813720 209528424 /nfs/dbraw/zinc/52/84/24/209528424.db2.gz BBFZZTZVXHWIIE-WSDLNYQXSA-N 0 0 396.472 3.287 50 30 GGEARN CC(C)N1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000004553735 209496241 /nfs/dbraw/zinc/49/62/41/209496241.db2.gz INSZZTVJIIVLKE-GLJAUCNMSA-N 0 0 379.412 3.031 50 30 GGEARN N#Cc1ccccc1NC(=O)C(=O)NCCc1csc(-c2cccc(F)c2)n1 ZINC000004375497 209483821 /nfs/dbraw/zinc/48/38/21/209483821.db2.gz HFLZXVMRYLUBBD-UHFFFAOYSA-N 0 0 394.431 3.118 50 30 GGEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cc2c(cc1Br)OCO2 ZINC000004435815 209486710 /nfs/dbraw/zinc/48/67/10/209486710.db2.gz FAFJPFHCWCJPLQ-JTQLQIEISA-N 0 0 392.249 3.425 50 30 GGEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1C ZINC000003646428 209450231 /nfs/dbraw/zinc/45/02/31/209450231.db2.gz MOPAFBTUYVNJDQ-INIZCTEOSA-N 0 0 385.423 3.030 50 30 GGEARN Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000003052745 209409925 /nfs/dbraw/zinc/40/99/25/209409925.db2.gz CFZZLHNTYJWQHB-UHFFFAOYSA-N 0 0 383.273 3.162 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1 ZINC000002784239 209385615 /nfs/dbraw/zinc/38/56/15/209385615.db2.gz SMBJUEPNVGWKLG-SFHVURJKSA-N 0 0 375.852 3.498 50 30 GGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4ccccc4)n3)sc2C1 ZINC000002788111 209385295 /nfs/dbraw/zinc/38/52/95/209385295.db2.gz PKDWCPJXYKCFCP-GFCCVEGCSA-N 0 0 378.461 3.037 50 30 GGEARN Cn1ncc2c3nc(-c4cccc(COc5ccc(C#N)cc5)c4)nn3cnc21 ZINC000002800126 209386833 /nfs/dbraw/zinc/38/68/33/209386833.db2.gz NAPSSVRYWGVUNQ-UHFFFAOYSA-N 0 0 381.399 3.129 50 30 GGEARN CCOC(=O)c1c2ccc(C#N)cn2c(C(=O)c2ccccc2)c1C(=O)OCC ZINC000002529490 209367745 /nfs/dbraw/zinc/36/77/45/209367745.db2.gz RSERLMWKMIUXOA-UHFFFAOYSA-N 0 0 390.395 3.395 50 30 GGEARN COC(=O)C1=C(C(=O)c2ccccc2)C(=O)C(=O)N1c1cccc2ccccc21 ZINC000002500926 209367830 /nfs/dbraw/zinc/36/78/30/209367830.db2.gz RCJDCWJOHPITDT-UHFFFAOYSA-N 0 0 385.375 3.066 50 30 GGEARN CC(=O)Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1 ZINC000002775151 209383528 /nfs/dbraw/zinc/38/35/28/209383528.db2.gz JQHLQJANYPKRLE-UHFFFAOYSA-N 0 0 393.519 3.039 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000002779934 209383203 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GGEARN N#C[C@@H](c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1 ZINC000002399366 209361824 /nfs/dbraw/zinc/36/18/24/209361824.db2.gz LXJATJNQASEKPX-SFHVURJKSA-N 0 0 378.457 3.269 50 30 GGEARN CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002391474 209360946 /nfs/dbraw/zinc/36/09/46/209360946.db2.gz NICLPSLDDJHRCQ-LJQANCHMSA-N 0 0 394.393 3.109 50 30 GGEARN CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 ZINC000002381826 209360582 /nfs/dbraw/zinc/36/05/82/209360582.db2.gz VIUDPZBXTYZPHE-MRXNPFEDSA-N 0 0 382.464 3.197 50 30 GGEARN CCN(CC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCCc1ccccc1 ZINC000002323558 209357628 /nfs/dbraw/zinc/35/76/28/209357628.db2.gz IZGXVBKISZCSSQ-SFHVURJKSA-N 0 0 387.487 3.442 50 30 GGEARN COc1ccc(/C=N/n2c(C)nc3c4cc(C)ccc4[nH]c3c2=O)cc1OC ZINC000002321183 209356160 /nfs/dbraw/zinc/35/61/60/209356160.db2.gz KEKPOJJCUQPPQO-SSDVNMTOSA-N 0 0 376.416 3.394 50 30 GGEARN COc1cc(/C=N/n2cnc3c4cc(Cl)ccc4[nH]c3c2=O)cc(OC)c1O ZINC000002297623 209354272 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in-vivo GGEARN NC(=O)c1c2c(sc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCC2 ZINC000002069155 209344324 /nfs/dbraw/zinc/34/43/24/209344324.db2.gz DIDUYFLNBJYJMH-UHFFFAOYSA-N 0 0 392.296 3.497 50 30 GGEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cccc(F)c2)N2NN=NC2=N1 ZINC000001417471 209327354 /nfs/dbraw/zinc/32/73/54/209327354.db2.gz KTFQHYBGKVPAPS-QGZVFWFLSA-N 0 0 393.378 3.042 50 30 GGEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccccc1F ZINC000001242995 209317435 /nfs/dbraw/zinc/31/74/35/209317435.db2.gz CVOIFXLFJHGHBZ-OAHLLOKOSA-N 0 0 391.196 3.472 50 30 GGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2C1 ZINC000010252672 209324593 /nfs/dbraw/zinc/32/45/93/209324593.db2.gz CMZMUDMIFSRYLG-GFCCVEGCSA-N 0 0 388.514 3.329 50 30 GGEARN O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)cc1O ZINC000001253250 209317975 /nfs/dbraw/zinc/31/79/75/209317975.db2.gz IFFDBWDUTMIHRB-YDZHTSKRSA-N 0 0 387.395 3.269 50 30 GGEARN O=S(=O)(N/N=C/c1c[nH]c2ccccc12)c1ccc(Br)cc1 ZINC000001232480 209316323 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COCc1cc(C)nc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1C#N ZINC000001108582 209300839 /nfs/dbraw/zinc/30/08/39/209300839.db2.gz ALJLJRICGLAGOE-UHFFFAOYSA-N 0 0 386.433 3.356 50 30 GGEARN COc1ccc(N2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCCC4)CC2=O)cc1 ZINC000001111419 209300875 /nfs/dbraw/zinc/30/08/75/209300875.db2.gz DFPGSFXCVWEFHM-ZDUSSCGKSA-N 0 0 395.484 3.499 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001107208 209300503 /nfs/dbraw/zinc/30/05/03/209300503.db2.gz RFBJOFULTMRWRX-MRXNPFEDSA-N 0 0 376.796 3.389 50 30 GGEARN O=C(c1ccc(F)cc1)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000001101629 209300091 /nfs/dbraw/zinc/30/00/91/209300091.db2.gz DOQDSIHGYWSLJM-UHFFFAOYSA-N 0 0 398.821 3.113 50 30 GGEARN COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1cc(F)c(F)cc1Cl ZINC000001058479 209293371 /nfs/dbraw/zinc/29/33/71/209293371.db2.gz GBBFUIARSXOBGN-QPSGOUHRSA-N 0 0 399.806 3.013 50 30 GGEARN N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccco2)o1 ZINC000001036089 209291655 /nfs/dbraw/zinc/29/16/55/209291655.db2.gz IGPHORBJWGHXRV-UHFFFAOYSA-N 0 0 392.400 3.118 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)o1 ZINC000001019887 209288868 /nfs/dbraw/zinc/28/88/68/209288868.db2.gz LKPXPBWWKRCSIH-YJBOKZPZSA-N 0 0 385.391 3.484 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)o1 ZINC000001019888 209288874 /nfs/dbraw/zinc/28/88/74/209288874.db2.gz LKPXPBWWKRCSIH-MAUKXSAKSA-N 0 0 385.391 3.484 50 30 GGEARN CCOC(=O)c1sc(NC(=O)c2cc3ccccc3c(=O)o2)c(C#N)c1C ZINC000000995961 209287616 /nfs/dbraw/zinc/28/76/16/209287616.db2.gz LLHZHHQTAHROSB-UHFFFAOYSA-N 0 0 382.397 3.464 50 30 GGEARN CCOC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1 ZINC000000994470 209287495 /nfs/dbraw/zinc/28/74/95/209287495.db2.gz DGTOOUAIRFQOHL-HNNXBMFYSA-N 0 0 386.404 3.025 50 30 GGEARN COC(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(C#N)c1C ZINC000000995879 209287337 /nfs/dbraw/zinc/28/73/37/209287337.db2.gz LOUZLYNJBWWBEM-SOFGYWHQSA-N 0 0 386.429 3.384 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000000959822 209285057 /nfs/dbraw/zinc/28/50/57/209285057.db2.gz LFVHSVAHOFTLTR-AWEZNQCLSA-N 0 0 398.444 3.355 50 30 GGEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)N1C(=O)c2ccccc2C1=O ZINC000000947415 209281998 /nfs/dbraw/zinc/28/19/98/209281998.db2.gz HKMPRWLFHPGLCQ-NEPJUHHUSA-N 0 0 393.468 3.368 50 30 GGEARN COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C#N)cc2)cc1 ZINC000000944367 209281681 /nfs/dbraw/zinc/28/16/81/209281681.db2.gz OXYJPWZRSITOTB-IBGZPJMESA-N 0 0 386.415 3.086 50 30 GGEARN Cc1ccc(S(=O)(=O)N/N=C2\CC3(O)CCC2(c2ccccc2)CC3)cc1 ZINC000000851847 209272416 /nfs/dbraw/zinc/27/24/16/209272416.db2.gz ILOVWWUGZJZPLE-ZBJSNUHESA-N 0 0 384.501 3.276 50 30 GGEARN CC/N=C1\S[C@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N1CC ZINC000000838762 209270693 /nfs/dbraw/zinc/27/06/93/209270693.db2.gz SERPWHDDQUNOCN-JTFSYWPOSA-N 0 0 384.299 3.118 50 30 GGEARN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c([N+](=O)[O-])cc1OC ZINC000000831541 209270272 /nfs/dbraw/zinc/27/02/72/209270272.db2.gz IDSNFEJEJBIIPH-CIAFOILYSA-N 0 0 396.403 3.160 50 30 GGEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1 ZINC000000714652 209262167 /nfs/dbraw/zinc/26/21/67/209262167.db2.gz UFPSXUSZGJFIJN-GOSISDBHSA-N 0 0 393.418 3.175 50 30 GGEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)C2CC2)cc1 ZINC000000695818 209260139 /nfs/dbraw/zinc/26/01/39/209260139.db2.gz ZNOYCKSWMMDCHW-MTJSOVHGSA-N 0 0 391.880 3.391 50 30 GGEARN C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000000662893 209256843 /nfs/dbraw/zinc/25/68/43/209256843.db2.gz CGSRDWBANIZSDT-MHWRWJLKSA-N 0 0 398.238 3.060 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 ZINC000000626025 209252189 /nfs/dbraw/zinc/25/21/89/209252189.db2.gz FUZFKEXAOMQQBC-AWEZNQCLSA-N 0 0 392.249 3.303 50 30 GGEARN C=CCOc1cccc(C(=O)N2CC(=O)N(c3ccc(OC)cc3)C[C@@H]2C)c1 ZINC000082146543 209234015 /nfs/dbraw/zinc/23/40/15/209234015.db2.gz KSPOFDNCORWPEO-INIZCTEOSA-N 0 0 380.444 3.138 50 30 GGEARN COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccc(OC)c(OC)c1)C2=O ZINC000006073905 209233112 /nfs/dbraw/zinc/23/31/12/209233112.db2.gz ZDMAWEWIQYWSQN-ZDLGFXPLSA-N 0 0 384.384 3.180 50 30 biogenic GGEARN CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000005997314 209232900 /nfs/dbraw/zinc/23/29/00/209232900.db2.gz XDRZKNZXLIITOI-NVNXTCNLSA-N 0 0 395.230 3.404 50 30 GGEARN COC(=O)c1ccc(/C=C2\Oc3cc(O[C@@H](C)C(=O)OC)ccc3C2=O)cc1 ZINC000005961494 209233157 /nfs/dbraw/zinc/23/31/57/209233157.db2.gz XNIHLSYCGSGGLY-XACIZNRCSA-N 0 0 382.368 3.030 50 30 biogenic GGEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O ZINC000005961490 209232957 /nfs/dbraw/zinc/23/29/57/209232957.db2.gz CQJLIGRYWYOEHU-ZTPSMGMTSA-N 0 0 384.384 3.260 50 30 biogenic GGEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O ZINC000005900983 209230973 /nfs/dbraw/zinc/23/09/73/209230973.db2.gz QWXJBHYUIPQTNV-ZDLGFXPLSA-N 0 0 384.384 3.262 50 30 biogenic GGEARN CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000003982460 209230755 /nfs/dbraw/zinc/23/07/55/209230755.db2.gz QZHWBQCNOKNTPO-UIHBBMEUSA-N 0 0 386.488 3.398 50 30 biogenic,in-vitro GGEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O ZINC000005900975 209232167 /nfs/dbraw/zinc/23/21/67/209232167.db2.gz ZUJURTZWNRLNSG-GRSHGNNSSA-N 0 0 384.384 3.262 50 30 biogenic GGEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccncc3)c(=O)oc2c1 ZINC000079193183 209224564 /nfs/dbraw/zinc/22/45/64/209224564.db2.gz PRPHNJMWUABSSB-UHFFFAOYSA-N 0 0 392.455 3.353 50 30 biogenic GGEARN COc1ccc2c(c1)[nH]c1c2[nH]c(=O)n(N=C[C@@H]2[C@H](C)C=C(C)C[C@@H]2C)c1=O ZINC000169313588 209185120 /nfs/dbraw/zinc/18/51/20/209185120.db2.gz HSDNTQVKHHCNKZ-UIDDJSJXSA-N 0 0 380.448 3.252 50 30 GGEARN CCOC(=O)c1cc(I)c(C#N)cc1Br ZINC000263623579 212030989 /nfs/dbraw/zinc/03/09/89/212030989.db2.gz IRHSUHYOPQXZJT-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C ZINC000257348684 212029393 /nfs/dbraw/zinc/02/93/93/212029393.db2.gz HYPKNITXJMDRAR-CHTNHCGNSA-N 0 0 390.520 3.270 50 30 GGEARN CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C ZINC000257357246 212029266 /nfs/dbraw/zinc/02/92/66/212029266.db2.gz MVSNUOQYIMBCLK-IJWQOKTASA-N 0 0 390.520 3.412 50 30 GGEARN CCOC(=O)c1cc(Br)cc(I)c1C#N ZINC000263623170 212030694 /nfs/dbraw/zinc/03/06/94/212030694.db2.gz FIMAKJYTISNQEO-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C ZINC000257348687 212030202 /nfs/dbraw/zinc/03/02/02/212030202.db2.gz HYPKNITXJMDRAR-WNSOBVFPSA-N 0 0 390.520 3.270 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2Cl)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000020118420 209175752 /nfs/dbraw/zinc/17/57/52/209175752.db2.gz FKIMKYWQWPYOFX-CQSZACIVSA-N 0 0 380.897 3.479 50 30 GGEARN C=CCN(CC=C)Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1 ZINC000020363089 209174722 /nfs/dbraw/zinc/17/47/22/209174722.db2.gz UFAZEFNVGLDRNP-UHFFFAOYSA-N 0 0 387.549 3.482 50 30 GGEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OCC)cc1 ZINC000002463685 209171152 /nfs/dbraw/zinc/17/11/52/209171152.db2.gz PJWPVWFOADABES-DYVFJYSZSA-N 0 0 386.473 3.463 50 30 GGEARN C#CCN1C(=O)[C@](O)(c2c[nH]c3ccccc32)c2cc(Br)ccc21 ZINC000002327935 209171208 /nfs/dbraw/zinc/17/12/08/209171208.db2.gz LSRZBURGGRYOFM-LJQANCHMSA-N 0 0 381.229 3.146 50 30 GGEARN C=CCn1c(N)c(S(=O)(=O)c2cccc(C)c2)c2nc3ccccc3nc21 ZINC000002404270 209171091 /nfs/dbraw/zinc/17/10/91/209171091.db2.gz NXBIEIXYQPYSCN-UHFFFAOYSA-N 0 0 378.457 3.494 50 30 GGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC)cc1 ZINC000002487328 209170517 /nfs/dbraw/zinc/17/05/17/209170517.db2.gz GBDJLUSVFWQVKV-GOSISDBHSA-N 0 0 386.473 3.465 50 30 GGEARN C=C(C)CN1c2ccccc2[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)C1=O ZINC000001067015 209167893 /nfs/dbraw/zinc/16/78/93/209167893.db2.gz KPHRGEGPTVYGOA-QFIPXVFZSA-N 0 0 381.428 3.087 50 30 GGEARN C=C(C)CN1c2ccccc2[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)C1=O ZINC000001067017 209167798 /nfs/dbraw/zinc/16/77/98/209167798.db2.gz KPHRGEGPTVYGOA-JOCHJYFZSA-N 0 0 381.428 3.087 50 30 GGEARN C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000866582 209167113 /nfs/dbraw/zinc/16/71/13/209167113.db2.gz PBUFPSBCYXFXKN-UHFFFAOYSA-N 0 0 394.518 3.151 50 30 GGEARN C#CCN1C(=O)[C@@](O)(c2c[nH]c3ccccc32)c2cc(Br)ccc21 ZINC000002327937 209170424 /nfs/dbraw/zinc/17/04/24/209170424.db2.gz LSRZBURGGRYOFM-IBGZPJMESA-N 0 0 381.229 3.146 50 30 GGEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1/C=C/c1ccccc1OC ZINC000002508881 209170432 /nfs/dbraw/zinc/17/04/32/209170432.db2.gz DMBUKPASTZSSQC-SCOAYWHSSA-N 0 0 398.484 3.415 50 30 GGEARN C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=C3SCCC(=O)N32)cc1 ZINC000002487001 209170485 /nfs/dbraw/zinc/17/04/85/209170485.db2.gz PPEDAEWXYHFVLL-GOSISDBHSA-N 0 0 386.473 3.465 50 30 GGEARN C=CCn1c2nc3ccccc3nc2c2c1nc(C)n(CCCOCC)c2=O ZINC000002424210 209170192 /nfs/dbraw/zinc/17/01/92/209170192.db2.gz CDMJKNJWFIWZMN-UHFFFAOYSA-N 0 0 377.448 3.215 50 30 GGEARN C=CCn1c(N)c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002357675 209170262 /nfs/dbraw/zinc/17/02/62/209170262.db2.gz QFBUBHPEKAUSKV-UHFFFAOYSA-N 0 0 375.407 3.422 50 30 GGEARN C=CCNC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc21 ZINC000002290885 209169848 /nfs/dbraw/zinc/16/98/48/209169848.db2.gz IAJWHQLAHZOVLL-UHFFFAOYSA-N 0 0 389.434 3.464 50 30 GGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OC)cc2)c1=O ZINC000002248680 209169609 /nfs/dbraw/zinc/16/96/09/209169609.db2.gz QXRRKLDPNNXZES-UHFFFAOYSA-N 0 0 383.411 3.478 50 30 GGEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@H]2C(=O)Nc2cccc(F)c2)CC1 ZINC000012155423 209164843 /nfs/dbraw/zinc/16/48/43/209164843.db2.gz QAHMCXKEKRLMSY-FQEVSTJZSA-N 0 0 376.431 3.445 50 30 GGEARN C=CCn1c(SC2=CS(=O)(=O)c3ccccc32)nnc1-c1ccncc1 ZINC000009145517 209161995 /nfs/dbraw/zinc/16/19/95/209161995.db2.gz DMONUTCIANNITG-UHFFFAOYSA-N 0 0 382.470 3.404 50 30 GGEARN O=c1c2c3c(sc2nc(SCC#CCO)n1-c1ccccc1)CCCC3 ZINC000008715423 209161640 /nfs/dbraw/zinc/16/16/40/209161640.db2.gz KMTHFZSVKLLLBI-UHFFFAOYSA-N 0 0 382.510 3.414 50 30 GGEARN C=CCc1c(C)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O ZINC000009095251 209160921 /nfs/dbraw/zinc/16/09/21/209160921.db2.gz ZFVQGOAIDDQYFP-UHFFFAOYSA-N 0 0 378.398 3.152 50 30 GGEARN C[C@@H](O)c1ccc(C2(CNC(=O)C(=O)Nc3ccccc3C#N)CCCC2)s1 ZINC000225685282 211916951 /nfs/dbraw/zinc/91/69/51/211916951.db2.gz DYHHFPMSJCYEAR-CQSZACIVSA-N 0 0 397.500 3.240 50 30 GGEARN C=CCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 ZINC000004995737 209141107 /nfs/dbraw/zinc/14/11/07/209141107.db2.gz OUPBFRSIYZXQRG-UHFFFAOYSA-N 0 0 399.299 3.491 50 30 GGEARN C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000005561792 209140824 /nfs/dbraw/zinc/14/08/24/209140824.db2.gz IOSHMJGYKZYDLG-SFHVURJKSA-N 0 0 375.380 3.311 50 30 GGEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(F)c1 ZINC000004704148 209140854 /nfs/dbraw/zinc/14/08/54/209140854.db2.gz WMBWDCVUVRDGOL-SFHVURJKSA-N 0 0 381.407 3.486 50 30 GGEARN C#CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1 ZINC000005065074 209140120 /nfs/dbraw/zinc/14/01/20/209140120.db2.gz VITKOIFYRDFPHD-HXUWFJFHSA-N 0 0 375.428 3.274 50 30 GGEARN C=CCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000004673243 209139898 /nfs/dbraw/zinc/13/98/98/209139898.db2.gz WWPHTRDLTBRCJP-UHFFFAOYSA-N 0 0 381.501 3.042 50 30 GGEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(F)c1 ZINC000004704149 209139659 /nfs/dbraw/zinc/13/96/59/209139659.db2.gz WMBWDCVUVRDGOL-GOSISDBHSA-N 0 0 381.407 3.486 50 30 GGEARN C=CCN1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Cl)ccc21 ZINC000006658764 209143563 /nfs/dbraw/zinc/14/35/63/209143563.db2.gz VLYLGNJPZPHKMH-IBGZPJMESA-N 0 0 386.791 3.241 50 30 GGEARN C=CCn1c(C)nnc1SCC(=O)Nc1ccc(Br)cc1F ZINC000006785523 209142423 /nfs/dbraw/zinc/14/24/23/209142423.db2.gz DRFRRMWPSZWHLF-UHFFFAOYSA-N 0 0 385.262 3.405 50 30 GGEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccncc1 ZINC000100951328 209137798 /nfs/dbraw/zinc/13/77/98/209137798.db2.gz CSBJOLRNCIZLBR-OAHLLOKOSA-N 0 0 396.472 3.004 50 30 GGEARN N#Cc1cccc(C(=O)Nc2ccccc2Cc2nc(-c3cnccn3)no2)c1 ZINC000217489330 211749762 /nfs/dbraw/zinc/74/97/62/211749762.db2.gz PSWQLEZXUUFFEI-UHFFFAOYSA-N 0 0 382.383 3.241 50 30 GGEARN N#Cc1c(N)nc(SCC(=O)Nc2cccnc2Cl)c(C#N)c1C1CC1 ZINC000013577366 211698337 /nfs/dbraw/zinc/69/83/37/211698337.db2.gz OYARCEGYIMYFCV-UHFFFAOYSA-N 0 0 384.852 3.064 50 30 GGEARN N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2 ZINC000004496413 211546424 /nfs/dbraw/zinc/54/64/24/211546424.db2.gz GIVUUOYONOHMPM-UHFFFAOYSA-N 0 0 378.450 3.050 50 30 GGEARN N#Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000004176901 211535942 /nfs/dbraw/zinc/53/59/42/211535942.db2.gz XVNQBNUHIGKCCI-UHFFFAOYSA-N 0 0 383.473 3.375 50 30 GGEARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1 ZINC000004176917 211535958 /nfs/dbraw/zinc/53/59/58/211535958.db2.gz WPORFNSPYGYBAJ-UHFFFAOYSA-N 0 0 389.502 3.195 50 30 GGEARN N#Cc1c(=N)n2c(cc1-c1cccc([N+](=O)[O-])c1)-c1cc3c(cc1CC2)OCO3 ZINC000101360341 211398590 /nfs/dbraw/zinc/39/85/90/211398590.db2.gz DAWSLOOWVNAYPK-UHFFFAOYSA-N 0 0 386.367 3.366 50 30 GGEARN CCCCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000101055278 211394081 /nfs/dbraw/zinc/39/40/81/211394081.db2.gz CHDRVAGMAVGMPD-AWEZNQCLSA-N 0 0 397.269 3.269 50 30 GGEARN N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1 ZINC000096929468 211352504 /nfs/dbraw/zinc/35/25/04/211352504.db2.gz NKALKXMQBFLGQI-CMPLNLGQSA-N 0 0 376.750 3.295 50 30 GGEARN CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(F)cc2)n(C)c1=O ZINC000096019535 211293955 /nfs/dbraw/zinc/29/39/55/211293955.db2.gz NDIKWOZAAUHDMB-UHFFFAOYSA-N 0 0 399.470 3.158 50 30 GGEARN N#Cc1cccc(C2CCN(C(=O)CN3C[C@@H](c4ccccc4)CC3=O)CC2)c1 ZINC000095518576 211263658 /nfs/dbraw/zinc/26/36/58/211263658.db2.gz FOYZZOVFBMAMMQ-QFIPXVFZSA-N 0 0 387.483 3.280 50 30 GGEARN Cc1ccc(CN2CCN(C(=O)Nc3ccc(C)c(C#N)c3)CC2=O)cc1C ZINC000095498856 211252134 /nfs/dbraw/zinc/25/21/34/211252134.db2.gz UHPIGDBCVODGHK-UHFFFAOYSA-N 0 0 376.460 3.360 50 30 GGEARN COc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(C#N)nc3)CC2)c1 ZINC000095504408 211255009 /nfs/dbraw/zinc/25/50/09/211255009.db2.gz VHUCFWMZTDMBBU-UHFFFAOYSA-N 0 0 392.459 3.233 50 30 GGEARN N#Cc1cccc(CN2CCN(C(=O)c3ccc([C@@H]4CCCO4)s3)CC2)c1 ZINC000092020743 211212977 /nfs/dbraw/zinc/21/29/77/211212977.db2.gz SCOVYBJVKSAGPA-SFHVURJKSA-N 0 0 381.501 3.429 50 30 GGEARN N#Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC(=O)c2ccc(Cl)cc2)CC1 ZINC000085221164 211175511 /nfs/dbraw/zinc/17/55/11/211175511.db2.gz YCQUMHTWZCKPGT-UHFFFAOYSA-N 0 0 394.862 3.374 50 30 GGEARN Cc1cc(O)cc(C)c1-c1c(C#N)c(N)nc2c1CN(C(=O)C1CCC1)CC2 ZINC000072165697 211080737 /nfs/dbraw/zinc/08/07/37/211080737.db2.gz WXHMVIVVGCEUJD-UHFFFAOYSA-N 0 0 376.460 3.210 50 30 GGEARN COC(=O)c1cc(-c2cc(-c3ccc(O)cc3OC)c(C#N)c(N)n2)c(C)o1 ZINC000071747989 211054542 /nfs/dbraw/zinc/05/45/42/211054542.db2.gz DWXZOOGWKLYQPS-UHFFFAOYSA-N 0 0 379.372 3.272 50 30 GGEARN CCOc1ccc(-c2cc(-c3ccc(OC)nc3)nc(N)c2C#N)cc1CO ZINC000071498312 211049617 /nfs/dbraw/zinc/04/96/17/211049617.db2.gz IUWQCZYRNYZEGC-UHFFFAOYSA-N 0 0 376.416 3.164 50 30 GGEARN COC(=O)c1cc(-c2cc(-c3ccc(OC)c(O)c3)c(C#N)c(N)n2)c(C)o1 ZINC000071524256 211049119 /nfs/dbraw/zinc/04/91/19/211049119.db2.gz OYRFALYVGSXEMA-UHFFFAOYSA-N 0 0 379.372 3.272 50 30 GGEARN COc1ccccc1-n1cc(-c2cc(-c3cnn(C)c3C)c(C#N)c(N)n2)cn1 ZINC000071589470 211048824 /nfs/dbraw/zinc/04/88/24/211048824.db2.gz PUCAXUKOBHUEPN-UHFFFAOYSA-N 0 0 385.431 3.106 50 30 GGEARN Cc1nn(CCO)cc1-c1cc(-c2c(C)n(C)c3ccccc32)nc(N)c1C#N ZINC000071388820 211046690 /nfs/dbraw/zinc/04/66/90/211046690.db2.gz SESWIZOOXBNKLC-UHFFFAOYSA-N 0 0 386.459 3.167 50 30 GGEARN COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(C#N)c(N)n2)cc1 ZINC000067726295 211019879 /nfs/dbraw/zinc/01/98/79/211019879.db2.gz CLAAAKLWCZNJSI-UHFFFAOYSA-N 0 0 379.441 3.282 50 30 GGEARN Cc1oc(-c2nc(C#N)c(NC3CCCCC3)o2)cc1S(=O)(=O)N(C)C ZINC000040288538 210785353 /nfs/dbraw/zinc/78/53/53/210785353.db2.gz WDFWJBOFNRKAKG-UHFFFAOYSA-N 0 0 378.454 3.110 50 30 GGEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)CC)CC3)o2)cc1 ZINC000036629189 210730040 /nfs/dbraw/zinc/73/00/40/210730040.db2.gz NTZUTGHBKBFIMV-JXMROGBWSA-N 0 0 380.448 3.174 50 30 GGEARN COc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000032564185 210576698 /nfs/dbraw/zinc/57/66/98/210576698.db2.gz ATNSMTKVEKZTAQ-BOPFTXTBSA-N 0 0 383.267 3.160 50 30 GGEARN COc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)cc1 ZINC000032575542 210576761 /nfs/dbraw/zinc/57/67/61/210576761.db2.gz JCSIKBAFKGSIQK-JAIQZWGSSA-N 0 0 390.852 3.051 50 30 GGEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000032564187 210576163 /nfs/dbraw/zinc/57/61/63/210576163.db2.gz CGSRDWBANIZSDT-YBEGLDIGSA-N 0 0 398.238 3.060 50 30 GGEARN CCCC(=O)N1CCN(c2oc(/C=C/c3cccc(OC)c3)nc2C#N)CC1 ZINC000021799879 210393621 /nfs/dbraw/zinc/39/36/21/210393621.db2.gz CVUIJWRZDJVHQR-CMDGGOBGSA-N 0 0 380.448 3.174 50 30 GGEARN N#Cc1cccc(C2CCN(C(=O)CN3CC4(CC3=O)CCCCC4)CC2)c1 ZINC000020916403 210368233 /nfs/dbraw/zinc/36/82/33/210368233.db2.gz VLUZURTZQFNITP-UHFFFAOYSA-N 0 0 379.504 3.447 50 30 GGEARN CCN(CC)C(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)n(C)n1 ZINC000020606126 210352512 /nfs/dbraw/zinc/35/25/12/210352512.db2.gz LDKDOWLHAINXMC-UHFFFAOYSA-N 0 0 399.520 3.356 50 30 GGEARN N#Cc1c2c(c3nncn3c1NCc1ccncc1)CN(Cc1ccccc1)CC2 ZINC000020677347 210355041 /nfs/dbraw/zinc/35/50/41/210355041.db2.gz FBZWPMVCYWFZFN-UHFFFAOYSA-N 0 0 395.470 3.166 50 30 GGEARN CC1(C)Cc2c(C#N)c(OCCN3CCOCC3)nc(-c3ccccc3)c2CO1 ZINC000020677723 210354653 /nfs/dbraw/zinc/35/46/53/210354653.db2.gz YZSJICMBQMHBJT-UHFFFAOYSA-N 0 0 393.487 3.183 50 30 GGEARN N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1NCCN1CCOCC1 ZINC000020358101 210329097 /nfs/dbraw/zinc/32/90/97/210329097.db2.gz OUVZYIGXJRYWJT-UHFFFAOYSA-N 0 0 397.262 3.176 50 30 GGEARN CSc1nn2cc(CCN3CCOCC3)c(-c3ccc(F)cc3)nc2c1C#N ZINC000020386802 210331989 /nfs/dbraw/zinc/33/19/89/210331989.db2.gz UAHKRMZOPNRNEX-UHFFFAOYSA-N 0 0 397.479 3.004 50 30 GGEARN COC(=O)c1cc(C#N)c(NCc2cc(-c3ccc(OC)cc3)no2)nc1C ZINC000020385962 210331503 /nfs/dbraw/zinc/33/15/03/210331503.db2.gz QKWGRCXONFRJNS-UHFFFAOYSA-N 0 0 378.388 3.324 50 30 GGEARN CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCC(C(N)=O)CC2)n1 ZINC000019820632 210300282 /nfs/dbraw/zinc/30/02/82/210300282.db2.gz ZSVRMHPNOIOKRH-UHFFFAOYSA-N 0 0 387.896 3.092 50 30 GGEARN CSc1nc(NCCN2CCOCC2)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000019820602 210299688 /nfs/dbraw/zinc/29/96/88/210299688.db2.gz FKLQHGGRAZPPQP-UHFFFAOYSA-N 0 0 389.912 3.135 50 30 GGEARN N#C[C@](c1ccncc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000019925355 210307290 /nfs/dbraw/zinc/30/72/90/210307290.db2.gz VGLVROJLBRNJSK-INIZCTEOSA-N 0 0 382.773 3.248 50 30 GGEARN N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 ZINC000019877421 210304765 /nfs/dbraw/zinc/30/47/65/210304765.db2.gz DEFPWTQCXHZEPD-LJQANCHMSA-N 0 0 377.419 3.015 50 30 GGEARN Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)n1 ZINC000001430369 220498102 /nfs/dbraw/zinc/49/81/02/220498102.db2.gz FSJFRVRGFYEHKX-UHFFFAOYSA-N 0 0 392.440 3.313 50 30 GGEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(-c4cccnc4)nn3cnc1O2 ZINC000005345875 220859870 /nfs/dbraw/zinc/85/98/70/220859870.db2.gz GSQCHPVMFPHMQA-KRWDZBQOSA-N 0 0 385.383 3.311 50 30 GGEARN CO[C@]12CCN(C(=O)c3cccc(C#N)c3)[C@H]1C[C@H](Oc1ccccn1)CC2 ZINC000426537485 533383215 /nfs/dbraw/zinc/38/32/15/533383215.db2.gz LVIGLCKFPBBHSA-XQBPLPMBSA-N 0 0 377.444 3.184 50 30 GGEARN COC(=O)c1c(C)[nH]c(/C=N/NC(N)=S)c1Cc1cc(Cl)ccc1Cl ZINC000036635927 533659527 /nfs/dbraw/zinc/65/95/27/533659527.db2.gz VGPZVLWDKLZEGM-IFRROFPPSA-N 0 0 399.303 3.174 50 30 GGEARN Cc1ccc(C#N)c(N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)n1 ZINC000072409303 136169579 /nfs/dbraw/zinc/16/95/79/136169579.db2.gz YGLRWXKPQQONLO-JOCHJYFZSA-N 0 0 375.476 3.066 50 30 GGEARN C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1ccc(OC(F)F)cc1 ZINC000082137597 136174047 /nfs/dbraw/zinc/17/40/47/136174047.db2.gz WHQNRUBVAXATHR-ZDUSSCGKSA-N 0 0 385.370 3.037 50 30 GGEARN Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)n1 ZINC000091746469 136177004 /nfs/dbraw/zinc/17/70/04/136177004.db2.gz HQFOPBALULMZKM-UHFFFAOYSA-N 0 0 389.503 3.108 50 30 GGEARN CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000004412723 136194013 /nfs/dbraw/zinc/19/40/13/136194013.db2.gz DKMBOBMGCACDEG-UHFFFAOYSA-N 0 0 394.450 3.398 50 30 GGEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(O)c2)c1 ZINC000021259485 533726583 /nfs/dbraw/zinc/72/65/83/533726583.db2.gz KQXOVBPLQTWSTL-DOTOQJQBSA-N 0 0 393.439 3.414 50 30 GGEARN C[C@H](CCNC(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1)N1CCOCC1 ZINC000426431052 533939630 /nfs/dbraw/zinc/93/96/30/533939630.db2.gz OZSGLIDKRLWAMM-MRXNPFEDSA-N 0 0 381.451 3.205 50 30 GGEARN C#CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2)C1=O ZINC000032103020 518273494 /nfs/dbraw/zinc/27/34/94/518273494.db2.gz YUNDARUXYJJQQL-QHCPKHFHSA-N 0 0 382.423 3.438 50 30 GGEARN C#CCOC[C@@H]1CCCN(S(=O)(=O)c2cc(C)c(Cl)cc2Cl)C1 ZINC000049031862 518306223 /nfs/dbraw/zinc/30/62/23/518306223.db2.gz GBWOURNCCBVECQ-CYBMUJFWSA-N 0 0 376.305 3.352 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100910092 518340607 /nfs/dbraw/zinc/34/06/07/518340607.db2.gz REBJBONNZOJISY-DQRAZIAOSA-N 0 0 396.468 3.493 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100910064 518342409 /nfs/dbraw/zinc/34/24/09/518342409.db2.gz WOUQJVWZLURQBX-ZCXUNETKSA-N 0 0 387.442 3.446 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000002715706 518342572 /nfs/dbraw/zinc/34/25/72/518342572.db2.gz GAHYHRPMFSWEQL-DQRAZIAOSA-N 0 0 394.452 3.247 50 30 GGEARN C#CCn1c2ccc(OC)cc2s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100875894 518343487 /nfs/dbraw/zinc/34/34/87/518343487.db2.gz ZBNJBYCSZZKKER-MRCUWXFGSA-N 0 0 382.441 3.103 50 30 GGEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1c(F)cccc1F ZINC000100875859 518343681 /nfs/dbraw/zinc/34/36/81/518343681.db2.gz SKBBYLDQCBMIFG-NMWGTECJSA-N 0 0 385.395 3.314 50 30 GGEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(F)cc1 ZINC000005016847 518461041 /nfs/dbraw/zinc/46/10/41/518461041.db2.gz WJAPKTHDYIRESG-LTNVFZTJSA-N 0 0 384.436 3.139 50 30 GGEARN C=C(C)CN(C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1 ZINC000055036601 518592449 /nfs/dbraw/zinc/59/24/49/518592449.db2.gz CTPHNDPQODAKGI-UHFFFAOYSA-N 0 0 375.538 3.317 50 30 GGEARN C=C(C)CN(CC)C(=O)c1cn([C@@H](C)CC)cc(C(=O)NCc2ccco2)c1=O ZINC000014991372 518597084 /nfs/dbraw/zinc/59/70/84/518597084.db2.gz XEGROBBDNLUGEO-INIZCTEOSA-N 0 0 399.491 3.381 50 30 GGEARN C=C(C)C[NH+]1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(Br)cc32)CC1 ZINC000020735439 518606886 /nfs/dbraw/zinc/60/68/86/518606886.db2.gz HBIDOVKRUCDGAS-KRWDZBQOSA-N 0 0 392.297 3.250 50 30 GGEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccncc3)c(=O)oc2c1 ZINC000006661802 518614546 /nfs/dbraw/zinc/61/45/46/518614546.db2.gz RDUJJGNRUQWOQY-UHFFFAOYSA-N 0 0 378.428 3.310 50 30 GGEARN C=C(C)COc1ccccc1NC(=O)N1CCN(c2nc(C)cnc2C)CC1 ZINC000095531839 518623131 /nfs/dbraw/zinc/62/31/31/518623131.db2.gz FVUGBOYAKKFFAK-UHFFFAOYSA-N 0 0 381.480 3.402 50 30 GGEARN C=C(C)Cn1nc(SC)n2c1nc1sc3c(c1c2=O)CC(C)(C)OC3 ZINC000040286507 518643402 /nfs/dbraw/zinc/64/34/02/518643402.db2.gz AOEGXDDGOLRURY-UHFFFAOYSA-N 0 0 376.507 3.255 50 30 GGEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C ZINC000014950599 518690274 /nfs/dbraw/zinc/69/02/74/518690274.db2.gz WRUHWYOLNXAPSE-NRFANRHFSA-N 0 0 395.547 3.199 50 30 GGEARN C=CCCC(=O)NC[C@@H]1Cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2O1 ZINC000014879550 518693823 /nfs/dbraw/zinc/69/38/23/518693823.db2.gz KQSXFXJVHLVYJF-KRWDZBQOSA-N 0 0 385.485 3.143 50 30 GGEARN C=CCN(CC=C)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O ZINC000014879660 518765485 /nfs/dbraw/zinc/76/54/85/518765485.db2.gz RPDYDWPFYORXNJ-HSZRJFAPSA-N 0 0 398.478 3.356 50 30 GGEARN C=CCN(CCn1c2ccccc2oc1=O)Cc1nc(-c2ccccc2)no1 ZINC000055165991 518774743 /nfs/dbraw/zinc/77/47/43/518774743.db2.gz IPFQOHQHFGVTTR-UHFFFAOYSA-N 0 0 376.416 3.333 50 30 GGEARN C=CCN1C(=O)/C(=C\c2ccc(I)o2)SC1=S ZINC000012393110 518831511 /nfs/dbraw/zinc/83/15/11/518831511.db2.gz QUDJJNFOXZFFNV-SOFGYWHQSA-N 0 0 377.228 3.271 50 30 GGEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)NC1=S ZINC000015012004 518832329 /nfs/dbraw/zinc/83/23/29/518832329.db2.gz ZJQUZLCCRPYARE-BOPFTXTBSA-N 0 0 383.448 3.046 50 30 GGEARN C=CCN1C(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)NC1=S ZINC000015722998 518834657 /nfs/dbraw/zinc/83/46/57/518834657.db2.gz POTJZZGIWJIXSO-PTNGSMBKSA-N 0 0 382.401 3.039 50 30 GGEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000001425146 518837361 /nfs/dbraw/zinc/83/73/61/518837361.db2.gz UGFHQEFWIXHOCA-GOSISDBHSA-N 0 0 397.406 3.186 50 30 GGEARN C=CCN1c2cc(NS(=O)(=O)c3ccccc3)ccc2OCC(C)(C)C1=O ZINC000009171144 518874398 /nfs/dbraw/zinc/87/43/98/518874398.db2.gz UTOICPVUWNMGMW-UHFFFAOYSA-N 0 0 386.473 3.425 50 30 GGEARN C=CCNC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 ZINC000002824601 518934264 /nfs/dbraw/zinc/93/42/64/518934264.db2.gz XKEYSSVHHFTJAQ-UHFFFAOYSA-N 0 0 378.881 3.222 50 30 GGEARN C=CCNC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100140000 518950367 /nfs/dbraw/zinc/95/03/67/518950367.db2.gz SZQWSAIMSKTNQB-UHFFFAOYSA-N 0 0 394.471 3.051 50 30 GGEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCCC)c(OCC)c1 ZINC000028290250 518970386 /nfs/dbraw/zinc/97/03/86/518970386.db2.gz NJGQNRZECXZOAN-GOSISDBHSA-N 0 0 390.505 3.396 50 30 GGEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCCC)c(OCC)c1 ZINC000028290247 518972227 /nfs/dbraw/zinc/97/22/27/518972227.db2.gz NJGQNRZECXZOAN-SFHVURJKSA-N 0 0 390.505 3.396 50 30 GGEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)cc1 ZINC000005478248 519017138 /nfs/dbraw/zinc/01/71/38/519017138.db2.gz NVUOYHRRUBYYFD-WJDWOHSUSA-N 0 0 397.481 3.193 50 30 GGEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102704450 519046690 /nfs/dbraw/zinc/04/66/90/519046690.db2.gz XUXIAMGVVZXLLG-WOOAAIBNSA-N 0 0 397.427 3.303 50 30 GGEARN C=CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1 ZINC000004810410 519073853 /nfs/dbraw/zinc/07/38/53/519073853.db2.gz YOWFDTNNFXDUFA-HXUWFJFHSA-N 0 0 377.444 3.196 50 30 GGEARN C=CCS(=O)(=O)N1CCC(Cc2ccccc2Cl)(C(=O)OCC)CC1 ZINC000014975519 519074856 /nfs/dbraw/zinc/07/48/56/519074856.db2.gz LTNJZEZXQIBNGS-UHFFFAOYSA-N 0 0 385.913 3.044 50 30 GGEARN C=CCSc1nnc([C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC ZINC000003125269 519091221 /nfs/dbraw/zinc/09/12/21/519091221.db2.gz MPTXFSMTNSGXBS-NSHDSACASA-N 0 0 386.930 3.269 50 30 GGEARN C=CCc1c(OCC(=O)NCc2cccs2)ccc2ncn(CC=C)c(=O)c21 ZINC000020735387 519122351 /nfs/dbraw/zinc/12/23/51/519122351.db2.gz XYULESCERPRUAH-UHFFFAOYSA-N 0 0 395.484 3.068 50 30 GGEARN C=CCc1c(C)nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O ZINC000005095284 519123193 /nfs/dbraw/zinc/12/31/93/519123193.db2.gz PEGSWRKKZOUGCT-UHFFFAOYSA-N 0 0 394.294 3.300 50 30 GGEARN C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OC ZINC000015008650 519125776 /nfs/dbraw/zinc/12/57/76/519125776.db2.gz LHLUOSKCONJPEM-PDGQHHTCSA-N 0 0 378.453 3.203 50 30 GGEARN C=CCn1c(CSc2ccc(C)cc2)nn(CN2CCOCC2)c1=S ZINC000028114195 519191047 /nfs/dbraw/zinc/19/10/47/519191047.db2.gz SGYOFONNSRAFSV-UHFFFAOYSA-N 0 0 376.551 3.491 50 30 GGEARN C=CCn1c(N)cc(=O)nc1SCC(=O)N(c1ccccc1)c1ccccc1 ZINC000001119797 519193763 /nfs/dbraw/zinc/19/37/63/519193763.db2.gz PBZLLGQCIFEBIX-UHFFFAOYSA-N 0 0 392.484 3.469 50 30 GGEARN C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc2ccccc2o1 ZINC000010861035 519207229 /nfs/dbraw/zinc/20/72/29/519207229.db2.gz NUOARPSTOQOXBO-HNNXBMFYSA-N 0 0 398.488 3.265 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1ccncc1 ZINC000006786453 519207741 /nfs/dbraw/zinc/20/77/41/519207741.db2.gz RGPOELIFDFMEFQ-UHFFFAOYSA-N 0 0 383.452 3.074 50 30 GGEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1ccccn1 ZINC000002654697 519209565 /nfs/dbraw/zinc/20/95/65/519209565.db2.gz LCQLMAPJGKWUQM-HNNXBMFYSA-N 0 0 379.489 3.496 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccccn1 ZINC000002544575 519217918 /nfs/dbraw/zinc/21/79/18/519217918.db2.gz JBZRFZWVRGXCFI-UHFFFAOYSA-N 0 0 394.504 3.323 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccncc1 ZINC000000623105 519218682 /nfs/dbraw/zinc/21/86/82/519218682.db2.gz OBERUDTXZUNDER-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccco1 ZINC000004681324 519219629 /nfs/dbraw/zinc/21/96/29/519219629.db2.gz GTAVXZHWTJQHFY-UHFFFAOYSA-N 0 0 385.405 3.363 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cnccn1 ZINC000005081402 519222949 /nfs/dbraw/zinc/22/29/49/519222949.db2.gz IMQXBFUQJOGOPJ-UHFFFAOYSA-N 0 0 386.868 3.305 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccc(Cl)cc1 ZINC000004816380 519226780 /nfs/dbraw/zinc/22/67/80/519226780.db2.gz SRFIQZMNSZBSTM-UHFFFAOYSA-N 0 0 392.897 3.367 50 30 GGEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccnc1 ZINC000006726846 519228264 /nfs/dbraw/zinc/22/82/64/519228264.db2.gz USODKVJFNCQLLY-UHFFFAOYSA-N 0 0 382.474 3.190 50 30 GGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccncc1 ZINC000010300854 519253210 /nfs/dbraw/zinc/25/32/10/519253210.db2.gz YPGZOXILLGDOJZ-LBPRGKRZSA-N 0 0 386.506 3.410 50 30 GGEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1ccc(OC)cc1 ZINC000100874198 519260958 /nfs/dbraw/zinc/26/09/58/519260958.db2.gz IZBCGAGBRVEIOV-MRCUWXFGSA-N 0 0 382.441 3.425 50 30 GGEARN C=CCn1c2ccc(OC)cc2s/c1=N\C(=O)[C@@H]1COc2ccccc2O1 ZINC000100874985 519262958 /nfs/dbraw/zinc/26/29/58/519262958.db2.gz PDBZEIWPFJXGPS-UNEBPCJRSA-N 0 0 382.441 3.165 50 30 GGEARN C=CCn1ccc2c(OCC(=O)Nc3ccc(NC(C)=O)cc3)cccc2c1=O ZINC000004584244 519283397 /nfs/dbraw/zinc/28/33/97/519283397.db2.gz BKWPTEJKBVQKOD-UHFFFAOYSA-N 0 0 391.427 3.163 50 30 GGEARN CC(C)(O)C#Cc1ccc(CN2CCc3nc[nH]c3[C@@H]2c2cccnc2)s1 ZINC000067804516 519331912 /nfs/dbraw/zinc/33/19/12/519331912.db2.gz YQNCFIDNDJNHFC-FQEVSTJZSA-N 0 0 378.501 3.136 50 30 GGEARN CC(C)(O)C#Cc1ccc(CN2CCc3nc[nH]c3[C@H]2c2cccnc2)s1 ZINC000067804517 519333086 /nfs/dbraw/zinc/33/30/86/519333086.db2.gz YQNCFIDNDJNHFC-HXUWFJFHSA-N 0 0 378.501 3.136 50 30 GGEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)CC(C)C)C(F)(F)F ZINC000012402715 519366721 /nfs/dbraw/zinc/36/67/21/519366721.db2.gz DCHCIALQTWKGJA-IBGZPJMESA-N 0 0 396.409 3.355 50 30 GGEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)CC(C)C)C(F)(F)F ZINC000012402714 519366758 /nfs/dbraw/zinc/36/67/58/519366758.db2.gz DCHCIALQTWKGJA-LJQANCHMSA-N 0 0 396.409 3.355 50 30 GGEARN CC(=O)C1=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S(=O)(=O)N1C ZINC000009184476 519370038 /nfs/dbraw/zinc/37/00/38/519370038.db2.gz CTABKGAVAMFXGZ-UHFFFAOYSA-N 0 0 391.832 3.089 50 30 GGEARN CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1 ZINC000000812039 519472712 /nfs/dbraw/zinc/47/27/12/519472712.db2.gz IKIKGERLRKUTQW-UHFFFAOYSA-N 0 0 394.450 3.254 50 30 GGEARN CCCNC(=O)c1c(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cnn1C ZINC000002798301 519897324 /nfs/dbraw/zinc/89/73/24/519897324.db2.gz FSRDDSJOSHLTEP-SRZZPIQSSA-N 0 0 381.392 3.479 50 30 GGEARN CCCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100154764 519906816 /nfs/dbraw/zinc/90/68/16/519906816.db2.gz XTKFDSMLQXGCAO-UHFFFAOYSA-N 0 0 396.487 3.275 50 30 GGEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC ZINC000002801389 519972471 /nfs/dbraw/zinc/97/24/71/519972471.db2.gz XRMJOXZKGTXQLJ-FQEVSTJZSA-N 0 0 385.460 3.243 50 30 GGEARN CCCCCCCCn1c2c(nc1N1C[C@@H](C)C[C@H](C)C1)n(C)c(=O)[nH]c2=O ZINC000097987814 520051626 /nfs/dbraw/zinc/05/16/26/520051626.db2.gz VHAMZBQDKNQVMG-HOTGVXAUSA-N 0 0 389.544 3.266 50 30 GGEARN CC/N=C1/S/C(=C\c2ccc(I)o2)C(=O)N1CC ZINC000100201307 520206421 /nfs/dbraw/zinc/20/64/21/520206421.db2.gz SVUFEZWXVZLMOV-LTPFSSFFSA-N 0 0 376.219 3.196 50 30 GGEARN CC1(C)CC(=O)C=C(C(=O)N2CCO[C@@H](Cc3cccc4ccccc43)C2)O1 ZINC000014964662 520273432 /nfs/dbraw/zinc/27/34/32/520273432.db2.gz QOIHBSAHCOJIJJ-IBGZPJMESA-N 0 0 379.456 3.262 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000019799702 520496730 /nfs/dbraw/zinc/49/67/30/520496730.db2.gz DRRWQWXLYUIXDC-FQEVSTJZSA-N 0 0 399.443 3.152 50 30 GGEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/c2ccccc2O)C(=S)SC1(C)C ZINC000004795024 520634511 /nfs/dbraw/zinc/63/45/11/520634511.db2.gz LKEJRQHWIYWHOR-HIPSJFSSSA-N 0 0 396.538 3.365 50 30 GGEARN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccccc1C ZINC000004422747 520641755 /nfs/dbraw/zinc/64/17/55/520641755.db2.gz JXKIUEHANGPOPA-WSDLNYQXSA-N 0 0 393.447 3.205 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1 ZINC000100640853 520794602 /nfs/dbraw/zinc/79/46/02/520794602.db2.gz NBBYVFLGUROWEE-FQEVSTJZSA-N 0 0 398.478 3.289 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 ZINC000020028829 520795162 /nfs/dbraw/zinc/79/51/62/520795162.db2.gz BKGQTOAULNTKFG-IBGZPJMESA-N 0 0 386.879 3.167 50 30 GGEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 ZINC000020028828 520795617 /nfs/dbraw/zinc/79/56/17/520795617.db2.gz BKGQTOAULNTKFG-LJQANCHMSA-N 0 0 386.879 3.167 50 30 GGEARN CCOC(=O)COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1OC ZINC000004339935 520801455 /nfs/dbraw/zinc/80/14/55/520801455.db2.gz PXBVFINCUUDUCI-GRSHGNNSSA-N 0 0 384.384 3.262 50 30 biogenic GGEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 ZINC000002776236 520821960 /nfs/dbraw/zinc/82/19/60/520821960.db2.gz BUXXZTCGQKXKRU-HXUWFJFHSA-N 0 0 385.460 3.328 50 30 GGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770241 520824969 /nfs/dbraw/zinc/82/49/69/520824969.db2.gz UKVXRONDAJVAQF-VFNWGFHPSA-N 0 0 396.487 3.408 50 30 biogenic GGEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770239 520825830 /nfs/dbraw/zinc/82/58/30/520825830.db2.gz UKVXRONDAJVAQF-QVKFZJNVSA-N 0 0 396.487 3.408 50 30 biogenic GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccco2)cc1 ZINC000005489207 520878701 /nfs/dbraw/zinc/87/87/01/520878701.db2.gz BTYOYAJXPIMDRT-QFBILLFUSA-N 0 0 397.427 3.436 50 30 GGEARN CCOC(=O)N1C[C@@H](C)C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]1C ZINC000031871152 520973546 /nfs/dbraw/zinc/97/35/46/520973546.db2.gz UHQXUOPXEWVVTK-XRIVAGQSSA-N 0 0 379.373 3.158 50 30 GGEARN CCOc1ccc(C[C@H]2S/C(=N\N=C\c3ccccc3OC)NC2=O)cc1 ZINC000005047545 521012584 /nfs/dbraw/zinc/01/25/84/521012584.db2.gz BWSYTJJQFYGTHY-KOMLCTQHSA-N 0 0 383.473 3.258 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(F)cc1 ZINC000014944780 521089026 /nfs/dbraw/zinc/08/90/26/521089026.db2.gz KDUXLDODBSJBFX-SXGZJXTBSA-N 0 0 397.402 3.212 50 30 GGEARN CCCCc1ccc(S(=O)(=O)N/N=C\c2cc(OC)c(O)c(OC)c2)cc1 ZINC000032575730 521286875 /nfs/dbraw/zinc/28/68/75/521286875.db2.gz NAOAWPZCQNGIRI-MOSHPQCFSA-N 0 0 392.477 3.064 50 30 GGEARN CCOc1ccc2nc(NC(=N)NC(=S)Nc3ccccc3)nc(C)c2c1 ZINC000019859364 521298519 /nfs/dbraw/zinc/29/85/19/521298519.db2.gz FUSJZDNHVQPDTL-UHFFFAOYSA-N 0 0 380.477 3.270 50 30 GGEARN CCOC(=O)[C@]1(C)C(=NNc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1 ZINC000100207714 521352187 /nfs/dbraw/zinc/35/21/87/521352187.db2.gz SNJFPRTZCVKAJF-UZXYXVAJSA-N 0 0 399.834 3.046 50 30 GGEARN CCN1C(=O)[C@](O)(CC(=O)C=Cc2ccco2)c2cc(Br)ccc21 ZINC000004555021 521534791 /nfs/dbraw/zinc/53/47/91/521534791.db2.gz XSAHDRPUTVTXEY-DKFQHHCZSA-N 0 0 390.233 3.269 50 30 GGEARN CCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 ZINC000095509287 521701254 /nfs/dbraw/zinc/70/12/54/521701254.db2.gz IRUZTHSKUSIZMN-ZWKOTPCHSA-N 0 0 380.488 3.053 50 30 GGEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccnc1 ZINC000085409679 521705148 /nfs/dbraw/zinc/70/51/48/521705148.db2.gz HEADUNHYPFJNQC-LJQANCHMSA-N 0 0 380.444 3.395 50 30 GGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000102622934 521755112 /nfs/dbraw/zinc/75/51/12/521755112.db2.gz CXWWLUXKAYVNGC-GHNGSUTGSA-N 0 0 384.863 3.323 50 30 GGEARN COc1cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)ccc1O ZINC000098086408 521996964 /nfs/dbraw/zinc/99/69/64/521996964.db2.gz FUGIPXWEPOXFEU-AWQFTUOYSA-N 0 0 395.354 3.056 50 30 GGEARN CN(C)c1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)cc1 ZINC000009505011 522243670 /nfs/dbraw/zinc/24/36/70/522243670.db2.gz CNKJRDKGPQLBLN-VBKZILBWSA-N 0 0 375.432 3.353 50 30 GGEARN CN(C)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)cc1 ZINC000009505015 522250154 /nfs/dbraw/zinc/25/01/54/522250154.db2.gz CNKJRDKGPQLBLN-XOBRGWDASA-N 0 0 375.432 3.353 50 30 GGEARN COC(CN1C(=O)C(=O)C(=C(C)Nc2ccccc2)[C@@H]1c1ccccc1)OC ZINC000100248914 522530396 /nfs/dbraw/zinc/53/03/96/522530396.db2.gz MUFWMRTZIIHZJU-YKRMCXMESA-N 0 0 380.444 3.144 50 30 GGEARN COC(=O)/C=C1/S/C(=N\CCc2ccccc2)N(CCc2ccccc2)C1=O ZINC000004682458 522742134 /nfs/dbraw/zinc/74/21/34/522742134.db2.gz WGVXGHWKDYOVLX-FYEJTDSRSA-N 0 0 394.496 3.460 50 30 GGEARN COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000020028831 522915400 /nfs/dbraw/zinc/91/54/00/522915400.db2.gz XAWNFUUTCFAZEP-OAQYLSRUSA-N 0 0 396.487 3.381 50 30 GGEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)ccc1O ZINC000009225536 522922367 /nfs/dbraw/zinc/92/23/67/522922367.db2.gz OPTNWEHEYMZDKQ-HXPMCKFVSA-N 0 0 378.388 3.001 50 30 GGEARN COc1cc([N+](=O)[O-])ccc1N=NCCCCN1C(=O)c2ccccc2C1=O ZINC000004350390 522977415 /nfs/dbraw/zinc/97/74/15/522977415.db2.gz CYNAWMVSMWTOBT-KEBDBYFISA-N 0 0 382.376 3.078 50 30 GGEARN CC[C@@H](Oc1ccccc1)C(=O)ONC(=N)c1ccc(Br)cc1 ZINC000004978293 523056754 /nfs/dbraw/zinc/05/67/54/523056754.db2.gz UNTJDEIRDGTTGY-OAHLLOKOSA-N 0 0 377.238 3.470 50 30 GGEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(O)cc4)CC3=O)n2)cc1 ZINC000013569402 523162216 /nfs/dbraw/zinc/16/22/16/523162216.db2.gz ASSGZUMDENHQFX-UHFFFAOYSA-N 0 0 379.441 3.241 50 30 GGEARN N#CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000004739601 534690868 /nfs/dbraw/zinc/69/08/68/534690868.db2.gz QWGLCNDEHRGHAX-QGMBQPNBSA-N 0 0 376.170 3.101 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 ZINC000102930669 523271956 /nfs/dbraw/zinc/27/19/56/523271956.db2.gz SNOSVSUMMQIRRQ-YDJIHCHBSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1 ZINC000102926830 523272900 /nfs/dbraw/zinc/27/29/00/523272900.db2.gz YZXGCZFICNYEER-YDJIHCHBSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102800368 523274019 /nfs/dbraw/zinc/27/40/19/523274019.db2.gz YSNWPSPDYVRJGI-GHNGSUTGSA-N 0 0 396.399 3.053 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F ZINC000102800292 523274497 /nfs/dbraw/zinc/27/44/97/523274497.db2.gz VQLNWBJKOZAOHM-WOOAAIBNSA-N 0 0 399.418 3.293 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000102930942 523274758 /nfs/dbraw/zinc/27/47/58/523274758.db2.gz ICWHCLWPPRPHNK-NHFXJNLRSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1 ZINC000102430461 523274838 /nfs/dbraw/zinc/27/48/38/523274838.db2.gz NPXNUJQXYSFSIK-YDJIHCHBSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(OC)c1 ZINC000102805005 523275761 /nfs/dbraw/zinc/27/57/61/523275761.db2.gz FDOWQEIOTAHRPK-WOOAAIBNSA-N 0 0 381.428 3.153 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccc1 ZINC000006621557 523282884 /nfs/dbraw/zinc/28/28/84/523282884.db2.gz HWJPBKIRTLKNTL-IBGZPJMESA-N 0 0 381.428 3.310 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000005014457 523282908 /nfs/dbraw/zinc/28/29/08/523282908.db2.gz DFBZQYFMPIWERE-IBGZPJMESA-N 0 0 381.428 3.310 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccc1 ZINC000006621540 523283778 /nfs/dbraw/zinc/28/37/78/523283778.db2.gz HWJPBKIRTLKNTL-LJQANCHMSA-N 0 0 381.428 3.310 50 30 GGEARN CCn1cc(/C=C2\Oc3cc(OCC(N)=O)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182746 523309729 /nfs/dbraw/zinc/30/97/29/523309729.db2.gz CUQCVBRYRADZJB-ZBKNUEDVSA-N 0 0 392.411 3.150 50 30 GGEARN COc1ccc(/C(Cl)=C(\C=N\N)c2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 ZINC000096336796 523368609 /nfs/dbraw/zinc/36/86/09/523368609.db2.gz PJLLBMVMTPHHEE-DLCJZXKTSA-N 0 0 381.779 3.398 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2cccs2)cc1 ZINC000102435912 523377092 /nfs/dbraw/zinc/37/70/92/523377092.db2.gz XBOMBPCRAWQMCJ-UYTDBDHRSA-N 0 0 393.424 3.173 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccs2)cc1 ZINC000102878659 523377487 /nfs/dbraw/zinc/37/74/87/523377487.db2.gz AUMSWUMVHQBOFD-FCQICNGXSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2)cc1 ZINC000102932727 523378326 /nfs/dbraw/zinc/37/83/26/523378326.db2.gz RAJJDHWBWNZERW-UYAGBXLBSA-N 0 0 393.439 3.296 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102856627 523378637 /nfs/dbraw/zinc/37/86/37/523378637.db2.gz IIEGHHBAEKSZIT-DPEHCCBOSA-N 0 0 388.217 3.167 50 30 GGEARN COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CCC5)cc1 ZINC000013551282 523462196 /nfs/dbraw/zinc/46/21/96/523462196.db2.gz BHADQXKPGXQABP-NKVSQWTQSA-N 0 0 379.445 3.387 50 30 GGEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2)cc1 ZINC000006786612 523563443 /nfs/dbraw/zinc/56/34/43/523563443.db2.gz LURRMFVHAIXNRM-AZUAARDMSA-N 0 0 393.439 3.453 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccnc2)cc1 ZINC000017195190 523568905 /nfs/dbraw/zinc/56/89/05/523568905.db2.gz UFTUQQPSXARYHV-LJQANCHMSA-N 0 0 387.395 3.268 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cccc(Cl)c1Cl ZINC000101348574 523661836 /nfs/dbraw/zinc/66/18/36/523661836.db2.gz PKIQZFCTUFXIAH-BXGCZWRVSA-N 0 0 382.243 3.249 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000013519321 523662146 /nfs/dbraw/zinc/66/21/46/523662146.db2.gz ZEPMZIVJWHYAGI-FLBPPNCPSA-N 0 0 382.243 3.249 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cccc(Cl)c1Cl ZINC000058502160 523664426 /nfs/dbraw/zinc/66/44/26/523664426.db2.gz PKIQZFCTUFXIAH-YACGNSKGSA-N 0 0 382.243 3.249 50 30 GGEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000101348573 523665632 /nfs/dbraw/zinc/66/56/32/523665632.db2.gz ZEPMZIVJWHYAGI-OWCSCZDJSA-N 0 0 382.243 3.249 50 30 GGEARN CN(/N=C/c1ccc(F)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004655992 523770039 /nfs/dbraw/zinc/77/00/39/523770039.db2.gz GKNLHPKLCIBAPN-XQNSMLJCSA-N 0 0 397.502 3.462 50 30 GGEARN COCCN1C(=O)C(=O)C(=C(C)Nc2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000100218747 523787103 /nfs/dbraw/zinc/78/71/03/523787103.db2.gz NONZTONJRKWFIN-RMWKRFJVSA-N 0 0 380.444 3.180 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccs1 ZINC000102541171 523789426 /nfs/dbraw/zinc/78/94/26/523789426.db2.gz WNXHBFRTZJHSJV-HVESIFNPSA-N 0 0 387.457 3.133 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102800070 523789617 /nfs/dbraw/zinc/78/96/17/523789617.db2.gz NLMODBYISCAILE-WOOAAIBNSA-N 0 0 381.428 3.072 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 ZINC000102701884 523791052 /nfs/dbraw/zinc/79/10/52/523791052.db2.gz RLYZDDHIFRMZPB-DPEHCCBOSA-N 0 0 377.849 3.470 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccs1 ZINC000017146910 523793635 /nfs/dbraw/zinc/79/36/35/523793635.db2.gz FHINPVQZANUUDY-QGZVFWFLSA-N 0 0 387.457 3.290 50 30 GGEARN COc1ccc(C2=C/C(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)O2)cc1 ZINC000012372083 523871671 /nfs/dbraw/zinc/87/16/71/523871671.db2.gz ANJUPQANCJEFAO-NKFKGCMQSA-N 0 0 389.411 3.163 50 30 GGEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O ZINC000005961505 523886812 /nfs/dbraw/zinc/88/68/12/523886812.db2.gz PUVFXLLIBWYAPB-XACIZNRCSA-N 0 0 384.384 3.260 50 30 biogenic GGEARN CN(C)/C=C(\C(=O)c1ccc(C(F)(F)F)cc1)c1nnnn1-c1ccccc1 ZINC000012366751 523967661 /nfs/dbraw/zinc/96/76/61/523967661.db2.gz BTVKUBZFIAFZNZ-FOWTUZBSSA-N 0 0 387.365 3.467 50 30 GGEARN COc1ccc(CCN[C@@H](C#N)c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000019861817 523975865 /nfs/dbraw/zinc/97/58/65/523975865.db2.gz JWPGRCFOKFTUCV-INIZCTEOSA-N 0 0 386.448 3.127 50 30 GGEARN COc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1 ZINC000000794756 524439404 /nfs/dbraw/zinc/43/94/04/524439404.db2.gz DMKIBEKULIUQPN-UHFFFAOYSA-N 0 0 390.443 3.460 50 30 GGEARN Cc1cc(C)nc(N=C(NCc2cccnc2)NC(=O)Nc2ccccc2)n1 ZINC000014161615 524578092 /nfs/dbraw/zinc/57/80/92/524578092.db2.gz PQPNNMYEHAHJFZ-UHFFFAOYSA-N 0 0 375.436 3.278 50 30 GGEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)cc1 ZINC000013423875 524592338 /nfs/dbraw/zinc/59/23/38/524592338.db2.gz PKRYKQPEBGPGAA-WXVFVKJXSA-N 0 0 399.472 3.294 50 30 GGEARN COc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000100129378 524610719 /nfs/dbraw/zinc/61/07/19/524610719.db2.gz SXOLPQVKMPFPIO-QAPCUYQASA-N 0 0 390.439 3.171 50 30 GGEARN C[C@H]1CN(c2ccccc2)C(=O)CN1C(=O)CC1=C(c2ccccc2)CCC1=O ZINC000082136890 524671116 /nfs/dbraw/zinc/67/11/16/524671116.db2.gz RBYMPXWSODUTRF-KRWDZBQOSA-N 0 0 388.467 3.457 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(O)c2)no1 ZINC000102717674 525045455 /nfs/dbraw/zinc/04/54/55/525045455.db2.gz VPHQYGRQDDSLFR-GHNGSUTGSA-N 0 0 376.368 3.315 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccnc2)no1 ZINC000102926870 525046277 /nfs/dbraw/zinc/04/62/77/525046277.db2.gz IJCCKAFMIUYWIN-SELCWUDQSA-N 0 0 375.384 3.313 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)no1 ZINC000102865746 525047349 /nfs/dbraw/zinc/04/73/49/525047349.db2.gz BRBOQLAJYQIGHG-SELCWUDQSA-N 0 0 376.368 3.315 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccnc2)no1 ZINC000017195240 525050072 /nfs/dbraw/zinc/05/00/72/525050072.db2.gz UMNYHZQIEBZCBN-GOSISDBHSA-N 0 0 375.384 3.469 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102856742 525216945 /nfs/dbraw/zinc/21/69/45/525216945.db2.gz KFUJLKUSMMLATH-FCQICNGXSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(O)cc3)C2)cc1 ZINC000009330692 525232856 /nfs/dbraw/zinc/23/28/56/525232856.db2.gz JPJCHPZHTNZQGJ-YCRPNKLZSA-N 0 0 388.427 3.408 50 30 GGEARN COc1ccc([C@@H]2[C@@H](C(=O)Nc3nc[nH]n3)c3ccccc3C(=O)N2C)cc1 ZINC000095473709 525270903 /nfs/dbraw/zinc/27/09/03/525270903.db2.gz KVKUPSFVEKYNQJ-DLBZAZTESA-N 0 0 377.404 3.012 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005445721 525392348 /nfs/dbraw/zinc/39/23/48/525392348.db2.gz HWZHNGBFLPUYSJ-ICSRJNTNSA-N 0 0 393.439 3.453 50 30 GGEARN Cc1cccn2c(=O)c(/C=N/Cc3cccnc3)c(NCc3cccnc3)nc12 ZINC000005337900 525457607 /nfs/dbraw/zinc/45/76/07/525457607.db2.gz BFDSFCLKNHAUSB-MFKUBSTISA-N 0 0 384.443 3.024 50 30 GGEARN Cc1ccc(S(=O)(=O)n2cc([C@H](C#N)N3CCOCC3)c3ccccc32)cc1 ZINC000035588027 525636674 /nfs/dbraw/zinc/63/66/74/525636674.db2.gz BJEWVNVBWARRHG-NRFANRHFSA-N 0 0 395.484 3.084 50 30 GGEARN COc1cccc(C2N=NC(=S)N2N=C[C@H]2c3ccccc3CC[C@H]2O)c1 ZINC000025781557 525734029 /nfs/dbraw/zinc/73/40/29/525734029.db2.gz MAZBWPJOOWNMFS-QPMAMFFCSA-N 0 0 380.473 3.167 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)c1 ZINC000102516808 525757891 /nfs/dbraw/zinc/75/78/91/525757891.db2.gz MLSFESWZALIOAE-LFVOPCPISA-N 0 0 390.395 3.305 50 30 GGEARN COc1cccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)c1OC ZINC000019909818 525762912 /nfs/dbraw/zinc/76/29/12/525762912.db2.gz BXERHTFLZJTXRT-SOFGYWHQSA-N 0 0 391.217 3.428 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)c1 ZINC000018152869 525781827 /nfs/dbraw/zinc/78/18/27/525781827.db2.gz RNNBTAGXFKHENJ-IBGZPJMESA-N 0 0 390.395 3.462 50 30 GGEARN Cc1ccsc1/C=N/n1c(C)nnc1SCn1nc(C)c([N+](=O)[O-])c1C ZINC000002732158 525816379 /nfs/dbraw/zinc/81/63/79/525816379.db2.gz LYFMYFRXNADHMP-FRKPEAEDSA-N 0 0 391.482 3.310 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1 ZINC000102803325 525944084 /nfs/dbraw/zinc/94/40/84/525944084.db2.gz FZDBSRQOQIBOAN-YDJIHCHBSA-N 0 0 385.423 3.407 50 30 GGEARN Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)C#Cc2ccccc2)O3)n1 ZINC000014993870 525983837 /nfs/dbraw/zinc/98/38/37/525983837.db2.gz PNQNTSDXECUYPS-OAQYLSRUSA-N 0 0 383.451 3.232 50 30 GGEARN COc1cccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000100418330 526197936 /nfs/dbraw/zinc/19/79/36/526197936.db2.gz FQPKTZWQTAJCCH-CRAIPNDOSA-N 0 0 390.439 3.171 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1ccc(F)cc1 ZINC000006499142 526269164 /nfs/dbraw/zinc/26/91/64/526269164.db2.gz WFWDTJVRZWLOLA-LJQANCHMSA-N 0 0 389.386 3.394 50 30 GGEARN O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1ccn(Cc2ccccc2F)n1 ZINC000002863322 526325282 /nfs/dbraw/zinc/32/52/82/526325282.db2.gz QYAPREQDQLWSKF-UHFFFAOYSA-N 0 0 399.266 3.255 50 30 GGEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000004520182 526404556 /nfs/dbraw/zinc/40/45/56/526404556.db2.gz GNGYLBBPGJIKDO-GOSISDBHSA-N 0 0 379.416 3.047 50 30 GGEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 ZINC000004366073 526439068 /nfs/dbraw/zinc/43/90/68/526439068.db2.gz QCNLQCVLSQMWGS-RCCKNPSSSA-N 0 0 380.425 3.218 50 30 GGEARN N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000003356856 526468267 /nfs/dbraw/zinc/46/82/67/526468267.db2.gz UBPODSVZOAAHQA-UHFFFAOYSA-N 0 0 388.427 3.165 50 30 GGEARN C=CCOC(=O)Cn1c2ccccc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004531361 526684005 /nfs/dbraw/zinc/68/40/05/526684005.db2.gz YPHUIROGSUGYNG-VXPUYCOJSA-N 0 0 397.412 3.081 50 30 GGEARN N=C(NOC(=O)CC1CCCCC1)c1ccc(I)cc1 ZINC000004821428 526806883 /nfs/dbraw/zinc/80/68/83/526806883.db2.gz OQEKTVNRMBUFKY-UHFFFAOYSA-N 0 0 386.233 3.425 50 30 GGEARN N=C(NOC(=O)c1cc(Br)ccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000005059928 526808466 /nfs/dbraw/zinc/80/84/66/526808466.db2.gz IHLPNZUGTWTWGW-UHFFFAOYSA-N 0 0 398.600 3.488 50 30 GGEARN N=C(NOC(=O)COc1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000004682084 526808557 /nfs/dbraw/zinc/80/85/57/526808557.db2.gz KFZFLFWYMKPNTB-UHFFFAOYSA-N 0 0 383.629 3.345 50 30 GGEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000001100500 526824953 /nfs/dbraw/zinc/82/49/53/526824953.db2.gz VHLHBDABYCOESW-GOSISDBHSA-N 0 0 377.400 3.145 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000001470337 526833371 /nfs/dbraw/zinc/83/33/71/526833371.db2.gz XYQUGEOINBYPPE-QGZVFWFLSA-N 0 0 394.456 3.008 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1 ZINC000013553154 526834330 /nfs/dbraw/zinc/83/43/30/526834330.db2.gz WYMBINPTLUFEPB-QGZVFWFLSA-N 0 0 377.425 3.317 50 30 GGEARN C=CCOc1ccc([C@H]2NC(=S)N=C(C)C2C(=O)OC(C)C)cc1OC ZINC000016734313 526895129 /nfs/dbraw/zinc/89/51/29/526895129.db2.gz PXYOBZQJNATTQH-QGZVFWFLSA-N 0 0 376.478 3.004 50 30 GGEARN C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(=O)/C(C)=C\C)CC[C@@H]1C ZINC000033831254 526909104 /nfs/dbraw/zinc/90/91/04/526909104.db2.gz AVAGQVZSHJYDED-RRIKAWJQSA-N 0 0 390.476 3.352 50 30 biogenic,in-vitro GGEARN Cc1snc(S(=O)(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)c1C#N ZINC000003027919 526922766 /nfs/dbraw/zinc/92/27/66/526922766.db2.gz VTHMKTWAVMZVPH-CIAFOILYSA-N 0 0 399.379 3.065 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(F)c1 ZINC000102932988 526954013 /nfs/dbraw/zinc/95/40/13/526954013.db2.gz XUCOPGFHAVUPCG-DLBSFMOSSA-N 0 0 387.432 3.488 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1F ZINC000102926155 526954224 /nfs/dbraw/zinc/95/42/24/526954224.db2.gz RPCSRLWMDPZYSS-VCWDPOAFSA-N 0 0 387.432 3.488 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1F ZINC000102926157 526955555 /nfs/dbraw/zinc/95/55/55/526955555.db2.gz RPCSRLWMDPZYSS-ZYXMVNNGSA-N 0 0 387.432 3.488 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000102594095 527083900 /nfs/dbraw/zinc/08/39/00/527083900.db2.gz HIPJXOZMSJLKBK-MRPLLJTBSA-N 0 0 376.181 3.298 50 30 GGEARN O=C1Nc2ccccc2/C1=N\c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000012377192 527090977 /nfs/dbraw/zinc/09/09/77/527090977.db2.gz ZIBIKUOAOZIAGQ-UHFFFAOYSA-N 0 0 383.473 3.324 50 30 GGEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]3CC=C(C(C)=O)[C@@]3(C)CC(=O)[C@H]12 ZINC000254590276 527117517 /nfs/dbraw/zinc/11/75/17/527117517.db2.gz XQFUUGSFSPEIRU-MOLTVFSOSA-N 0 0 384.472 3.364 50 30 GGEARN O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccccc2)C=C1N1CCCCC1 ZINC000100633918 527127494 /nfs/dbraw/zinc/12/74/94/527127494.db2.gz ILLFMWGSZDVOBD-QOCHGBHMSA-N 0 0 380.469 3.431 50 30 GGEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1Cc1ccc2c(c1)OCO2 ZINC000013719404 527138110 /nfs/dbraw/zinc/13/81/10/527138110.db2.gz DOTWDQXCWBFGOO-UHFFFAOYSA-N 0 0 391.452 3.251 50 30 GGEARN O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000100420989 527180091 /nfs/dbraw/zinc/18/00/91/527180091.db2.gz GQQMMIPCMCKSTF-BXUZGUMPSA-N 0 0 384.819 3.408 50 30 GGEARN C=CCn1c(=O)c2nc(C(=O)N3CCCC3)cn2cc1-c1ccccc1Cl ZINC000072418885 527287050 /nfs/dbraw/zinc/28/70/50/527287050.db2.gz OCEIPUKHEGEASD-UHFFFAOYSA-N 0 0 382.851 3.238 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2ccccc2c1=O ZINC000000784854 527336567 /nfs/dbraw/zinc/33/65/67/527336567.db2.gz UBLXKJWXGCELHN-UHFFFAOYSA-N 0 0 381.457 3.322 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O ZINC000000784853 527337186 /nfs/dbraw/zinc/33/71/86/527337186.db2.gz NXGWLVCQDDNBLN-UHFFFAOYSA-N 0 0 381.457 3.322 50 30 GGEARN O=[N+]([O-])c1ccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)cc1 ZINC000009357116 527346369 /nfs/dbraw/zinc/34/63/69/527346369.db2.gz NUYNQHVRMAOPJR-YBFXNURJSA-N 0 0 391.416 3.414 50 30 GGEARN O=C(Nc1cccc(F)c1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000100129410 527351768 /nfs/dbraw/zinc/35/17/68/527351768.db2.gz BMAOIVYHTJEGMJ-RHSMWYFYSA-N 0 0 378.403 3.301 50 30 GGEARN O=[N+]([O-])c1ccc(N=NCc2ccc(COC[C@@H]3CCCO3)o2)c([N+](=O)[O-])c1 ZINC000020436510 527359609 /nfs/dbraw/zinc/35/96/09/527359609.db2.gz JSTCLLOKRDGYFY-RMNBPEERSA-N 0 0 390.352 3.238 50 30 GGEARN Cc1nn(-c2ccccc2C)c2c1[C@H](c1cc(C#CCO)cs1)CC(=O)N2 ZINC000065506123 527565223 /nfs/dbraw/zinc/56/52/23/527565223.db2.gz RRNXIOOPXSCAJJ-INIZCTEOSA-N 0 0 377.469 3.369 50 30 GGEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000100914358 527639311 /nfs/dbraw/zinc/63/93/11/527639311.db2.gz BZBWWQBYPXQVLI-DUIUGDAFSA-N 0 0 387.395 3.248 50 30 GGEARN CCOP(=O)(OCC)C(=NOC(=O)c1ccc(Cl)cc1Cl)C(N)=O ZINC000254513165 529086651 /nfs/dbraw/zinc/08/66/51/529086651.db2.gz ZUVYZBRPGHGYJJ-UHFFFAOYSA-N 0 0 397.151 3.215 50 30 GGEARN COc1nccc(N2CCC(c3nccn3Cc3cscn3)CC2)c1C#N ZINC000095524914 537145435 /nfs/dbraw/zinc/14/54/35/537145435.db2.gz GOBIWGMOJWDIJK-UHFFFAOYSA-N 0 0 380.477 3.047 50 30 GGEARN COCc1cc(C)nc(SCC(=O)NCc2ccc(Cl)cc2)c1C#N ZINC000001429283 564185523 /nfs/dbraw/zinc/18/55/23/564185523.db2.gz JDIRVSRJZJPKTR-UHFFFAOYSA-N 0 0 375.881 3.470 50 30 GGEARN CN(C)/C=N/c1nc(-c2ccc(Br)cc2)c(C#N)c(C#N)c1C#N ZINC000004053746 564199834 /nfs/dbraw/zinc/19/98/34/564199834.db2.gz PMAWZWGISQSPSP-LSHDLFTRSA-N 0 0 379.221 3.348 50 30 GGEARN N#Cc1ccc(NN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c([N+](=O)[O-])c1 ZINC000004310944 564202067 /nfs/dbraw/zinc/20/20/67/564202067.db2.gz ZINONFZVNZJZSU-UHFFFAOYSA-N 0 0 377.143 3.396 50 30 GGEARN Cc1ccc(C(=O)ONC(=N)c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000004671837 564204977 /nfs/dbraw/zinc/20/49/77/564204977.db2.gz SDLNDGALUJQNQX-UHFFFAOYSA-N 0 0 378.182 3.143 50 30 GGEARN Brc1ccc(OCCOc2ccccc2/C=N/n2cnnc2)cc1 ZINC000004677033 564205071 /nfs/dbraw/zinc/20/50/71/564205071.db2.gz OYWWRIQEISCAMN-SRZZPIQSSA-N 0 0 387.237 3.381 50 30 GGEARN Cc1ccc(C)c(OCC(=O)ONC(=N)c2ccc(Br)cc2)c1 ZINC000004685099 564205231 /nfs/dbraw/zinc/20/52/31/564205231.db2.gz KYCNBZWBTDLMEZ-UHFFFAOYSA-N 0 0 377.238 3.308 50 30 GGEARN CCOc1cc(/C=C2\N=C(SC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O ZINC000004755101 564206278 /nfs/dbraw/zinc/20/62/78/564206278.db2.gz HQCKSFVJIGPESQ-YHYXMXQVSA-N 0 0 382.419 3.252 50 30 GGEARN CNC(=O)N(O)[C@H]1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C ZINC000004795035 564207706 /nfs/dbraw/zinc/20/77/06/564207706.db2.gz UYDOWVVNHQCTFT-MBCCIFHSSA-N 0 0 390.893 3.282 50 30 GGEARN O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cc(Br)ccc1O ZINC000004843939 564208208 /nfs/dbraw/zinc/20/82/08/564208208.db2.gz SFZCXEIEGJIREB-DNTJNYDQSA-N 0 0 383.205 3.228 50 30 GGEARN Cc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c(Br)c1 ZINC000005009277 564210231 /nfs/dbraw/zinc/21/02/31/564210231.db2.gz KDUQMVSGZCBXFW-UHFFFAOYSA-N 0 0 383.249 3.350 50 30 GGEARN Cc1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)c(Br)c1 ZINC000005182976 564213430 /nfs/dbraw/zinc/21/34/30/564213430.db2.gz CCYKQMGFSMOEHC-UHFFFAOYSA-N 0 0 397.276 3.361 50 30 GGEARN N#Cc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC000005298893 564214233 /nfs/dbraw/zinc/21/42/33/564214233.db2.gz PDVHYEQZYNDWIW-ZDUSSCGKSA-N 0 0 395.893 3.065 50 30 GGEARN Cc1sc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)c(C#N)c1C ZINC000005298882 564214503 /nfs/dbraw/zinc/21/45/03/564214503.db2.gz BJKFUHFEXJUBQP-CYBMUJFWSA-N 0 0 395.531 3.090 50 30 GGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(C)cc1C ZINC000005370144 564215270 /nfs/dbraw/zinc/21/52/70/564215270.db2.gz OQHFUICNNOATNX-VVWDJWGFSA-N 0 0 380.535 3.013 50 30 GGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(C)cc1C ZINC000005370138 564215353 /nfs/dbraw/zinc/21/53/53/564215353.db2.gz OQHFUICNNOATNX-FXDIGPMBSA-N 0 0 380.535 3.013 50 30 GGEARN C=CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1 ZINC000005377444 564215620 /nfs/dbraw/zinc/21/56/20/564215620.db2.gz XMGWWFGQLMNWGY-LDADJPATSA-N 0 0 395.278 3.326 50 30 GGEARN O=[N+]([O-])[C@@H](/C=N/OCc1c(F)cccc1Cl)S(=O)(=O)c1ccccc1 ZINC000005378147 564215846 /nfs/dbraw/zinc/21/58/46/564215846.db2.gz MAQUXGYNXCHGCQ-QANDDYDISA-N 0 0 386.788 3.058 50 30 GGEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1C ZINC000005488293 564216221 /nfs/dbraw/zinc/21/62/21/564216221.db2.gz TXKOMLCMGVWBOR-BCHHYXHLSA-N 0 0 386.926 3.050 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000005446509 564216406 /nfs/dbraw/zinc/21/64/06/564216406.db2.gz ACQNBMYEXFRNFK-AWEZNQCLSA-N 0 0 376.181 3.454 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000005446484 564216815 /nfs/dbraw/zinc/21/68/15/564216815.db2.gz ZUZUNFREFUYVNW-AWEZNQCLSA-N 0 0 376.181 3.454 50 30 GGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000005515992 564217510 /nfs/dbraw/zinc/21/75/10/564217510.db2.gz VXIILHSVWHOTKA-WCFDQUBMSA-N 0 0 393.317 3.005 50 30 GGEARN Cn1c2ccccc2nc1C1=C(N)N(c2ccccc2Br)CC1=O ZINC000005646630 564218613 /nfs/dbraw/zinc/21/86/13/564218613.db2.gz HLTBUEQODRPSJB-UHFFFAOYSA-N 0 0 383.249 3.052 50 30 GGEARN O=C1c2ccccc2C(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)=C1Cl ZINC000006140036 564221370 /nfs/dbraw/zinc/22/13/70/564221370.db2.gz QQHWHSVOLUBVCB-UHFFFAOYSA-N 0 0 382.224 3.148 50 30 GGEARN CC(N=Nc1nn2cnnc2c2ccccc21)c1ccc(Br)s1 ZINC000006780404 564227110 /nfs/dbraw/zinc/22/71/10/564227110.db2.gz YIEOOZFIIZCYBV-GIJQJNRQSA-N 0 0 387.266 3.360 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C(C(=O)OC)=C(C)N2 ZINC000007990947 564244438 /nfs/dbraw/zinc/24/44/38/564244438.db2.gz QEYILGMCGAXZDF-GFCCVEGCSA-N 0 0 375.475 3.114 50 30 GGEARN COc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccn1 ZINC000008969766 564252037 /nfs/dbraw/zinc/25/20/37/564252037.db2.gz NHTPWXHANOGKHN-GIJQJNRQSA-N 0 0 390.266 3.282 50 30 GGEARN CCCCc1ccc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000012276985 564267297 /nfs/dbraw/zinc/26/72/97/564267297.db2.gz UFTNEYPSVAJLBM-SMXHQDLGSA-N 0 0 380.535 3.041 50 30 GGEARN Cc1ccccc1C(=N)NOC(=O)c1cccc(I)c1 ZINC000012655278 564270707 /nfs/dbraw/zinc/27/07/07/564270707.db2.gz SPCCTLKBVMGFNA-UHFFFAOYSA-N 0 0 380.185 3.077 50 30 GGEARN CSc1nc(NC(=O)C/C=N\OCc2c(Cl)cccc2Cl)nn1C ZINC000012955766 564272823 /nfs/dbraw/zinc/27/28/23/564272823.db2.gz SMSKDGJQCKYOBC-IDUWFGFVSA-N 0 0 388.280 3.375 50 30 GGEARN COc1cccc(/C(C)=N\NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000023411124 564324125 /nfs/dbraw/zinc/32/41/25/564324125.db2.gz ASGUKSLHCCHDQC-BOPFTXTBSA-N 0 0 383.267 3.160 50 30 GGEARN C=CCOC(=O)c1sc(NC(=O)c2nc(SC)ncc2Cl)nc1C ZINC000027742961 564356220 /nfs/dbraw/zinc/35/62/20/564356220.db2.gz FKVZMRVLJKWYGR-UHFFFAOYSA-N 0 0 384.870 3.212 50 30 GGEARN CCCCCn1c(SCC(=O)Nc2nc[nH]n2)nc2ccsc2c1=O ZINC000033175266 564410588 /nfs/dbraw/zinc/41/05/88/564410588.db2.gz SOCZBKRXZDRIFE-UHFFFAOYSA-N 0 0 378.483 3.147 50 30 GGEARN COC(=O)[C@@H]1C(=O)C(=CNc2ccc(Br)cc2)C(=O)CC1(C)C ZINC000100319026 564914217 /nfs/dbraw/zinc/91/42/17/564914217.db2.gz KJMQQTCILHADTG-TZIYXEQSSA-N 0 0 380.238 3.102 50 30 GGEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)c3ccccc3Br)C2)c1 ZINC000575612534 566275926 /nfs/dbraw/zinc/27/59/26/566275926.db2.gz LFQXFQCZHGYBBW-AWEZNQCLSA-N 0 0 386.249 3.399 50 30 GGEARN COc1cccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019762572 570216856 /nfs/dbraw/zinc/21/68/56/570216856.db2.gz UTNYSOCKZWJDOU-UTKZUKDTSA-N 0 0 397.471 3.385 50 30 biogenic GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C(C(=O)OC)=C(C)N2 ZINC000008132290 570218309 /nfs/dbraw/zinc/21/83/09/570218309.db2.gz FQHTVZXNZZKITA-AWEZNQCLSA-N 0 0 387.436 3.192 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1sccc1C)C(C(=O)OC)=C(C)N2 ZINC000008133007 570218384 /nfs/dbraw/zinc/21/83/84/570218384.db2.gz XBZRBEKYMFYAHC-GFCCVEGCSA-N 0 0 389.502 3.422 50 30 GGEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000009234409 570226133 /nfs/dbraw/zinc/22/61/33/570226133.db2.gz WQZVNFNIQRVVCK-CQSZACIVSA-N 0 0 397.862 3.247 50 30 GGEARN C=CCOc1ccccc1CN1CCN(Cc2ccccc2F)[C@@H](CCO)C1 ZINC000107100560 570232446 /nfs/dbraw/zinc/23/24/46/570232446.db2.gz ZFWARBPBYQFCDQ-NRFANRHFSA-N 0 0 384.495 3.459 50 30 GGEARN CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)C#Cc2ccccc2)CC1 ZINC000011705069 570233831 /nfs/dbraw/zinc/23/38/31/570233831.db2.gz BTEOSNCZZHFBMC-FQEVSTJZSA-N 0 0 383.488 3.169 50 30 GGEARN C#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000012206242 570235523 /nfs/dbraw/zinc/23/55/23/570235523.db2.gz LOKCITVBZMQROW-INIZCTEOSA-N 0 0 378.394 3.092 50 30 GGEARN C=C(C)CN(CC)C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1 ZINC000012298806 570236410 /nfs/dbraw/zinc/23/64/10/570236410.db2.gz FAGVVAHDGHHCKM-UHFFFAOYSA-N 0 0 388.508 3.131 50 30 GGEARN C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2nc(C)c3ccc(OC)cc3n2)C1 ZINC000012454595 570237516 /nfs/dbraw/zinc/23/75/16/570237516.db2.gz SPQRSPNCTHDUSF-QGZVFWFLSA-N 0 0 380.492 3.364 50 30 GGEARN C=CCN(CC=C)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(OC)cc3n2)C1 ZINC000012454596 570237757 /nfs/dbraw/zinc/23/77/57/570237757.db2.gz SPQRSPNCTHDUSF-KRWDZBQOSA-N 0 0 380.492 3.364 50 30 GGEARN CCNC(=S)N/N=C/c1ccc(OCc2ccccc2C#N)c(OCC)c1 ZINC000001185145 570256557 /nfs/dbraw/zinc/25/65/57/570256557.db2.gz QRDXMFFTILVRMY-YDZHTSKRSA-N 0 0 382.489 3.354 50 30 GGEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(NC(C)=O)cc1)N(C)CC3)OCO2 ZINC000049543385 570268532 /nfs/dbraw/zinc/26/85/32/570268532.db2.gz IBUMGZUMPNGRAT-UHFFFAOYSA-N 0 0 394.427 3.094 50 30 biogenic GGEARN N#CCc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000169818665 570273031 /nfs/dbraw/zinc/27/30/31/570273031.db2.gz XETAUFQISOIQEB-UHFFFAOYSA-N 0 0 375.547 3.130 50 30 GGEARN CCCCCCCCn1c2c(nc1N1CCC(C)CC1)n(C)c(=O)[nH]c2=O ZINC000053319426 570281405 /nfs/dbraw/zinc/28/14/05/570281405.db2.gz FZWYDFYEUPWXEU-UHFFFAOYSA-N 0 0 375.517 3.020 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 ZINC000101508858 570283820 /nfs/dbraw/zinc/28/38/20/570283820.db2.gz UQDGMNCRJSJTLK-IBGZPJMESA-N 0 0 385.460 3.186 50 30 GGEARN COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C#N)o2)cc1 ZINC000004828842 570283893 /nfs/dbraw/zinc/28/38/93/570283893.db2.gz PZHCWLUGSVSOBA-UHFFFAOYSA-N 0 0 380.429 3.271 50 30 GGEARN N#Cc1ccccc1-c1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)o1 ZINC000021345405 570290626 /nfs/dbraw/zinc/29/06/26/570290626.db2.gz SDJUEUBWAOUBRW-WYMPLXKRSA-N 0 0 392.394 3.030 50 30 GGEARN N#Cc1cc2c(nc1SCC(=O)NCc1ccc3c(c1)OCO3)CCCCC2 ZINC000000730208 570310739 /nfs/dbraw/zinc/31/07/39/570310739.db2.gz MNWUNHJPSPMVME-UHFFFAOYSA-N 0 0 395.484 3.359 50 30 GGEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCOC ZINC000004836905 570311478 /nfs/dbraw/zinc/31/14/78/570311478.db2.gz FGGCUGJKKDQLFP-QGZVFWFLSA-N 0 0 397.523 3.406 50 30 GGEARN CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O ZINC000053368345 570312925 /nfs/dbraw/zinc/31/29/25/570312925.db2.gz BKCLIWOILCHCEQ-UHFFFAOYSA-N 0 0 395.507 3.327 50 30 GGEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000003094443 570327911 /nfs/dbraw/zinc/32/79/11/570327911.db2.gz PEOAJKCOESRKOU-IBGZPJMESA-N 0 0 383.444 3.394 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(F)cccc1F ZINC000035324003 570328534 /nfs/dbraw/zinc/32/85/34/570328534.db2.gz VCRMHOGKYWSGAY-INIZCTEOSA-N 0 0 377.387 3.455 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(O)c1 ZINC000006238816 570346946 /nfs/dbraw/zinc/34/69/46/570346946.db2.gz OSHPEMJSOKTEDK-LJQANCHMSA-N 0 0 397.427 3.016 50 30 biogenic GGEARN COc1ccc(C(C)N=Nc2cc(C)nc(N3CCOCC3)n2)cc1Cl ZINC000004857617 570349406 /nfs/dbraw/zinc/34/94/06/570349406.db2.gz YYLRLXSKGOWWDX-XKZIYDEJSA-N 0 0 375.860 3.120 50 30 GGEARN C/C(=N/OCc1nc2c3cnn(-c4ccccc4)c3ncn2n1)c1ccccc1 ZINC000004888994 570356588 /nfs/dbraw/zinc/35/65/88/570356588.db2.gz IYYHASOMMRTUIQ-YSMPRRRNSA-N 0 0 383.415 3.404 50 30 GGEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000004119002 570358406 /nfs/dbraw/zinc/35/84/06/570358406.db2.gz MCWSPOUQBRKUCO-WYRLOYKNSA-N 0 0 395.444 3.255 50 30 GGEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000004150112 570360122 /nfs/dbraw/zinc/36/01/22/570360122.db2.gz BEATVPNQNPHFCV-JXFKEZNVSA-N 0 0 393.439 3.453 50 30 GGEARN COc1ccc(/C=N/N=C2\NC(=O)/C(=C\c3ccccc3F)S2)cc1OC ZINC000004199418 570362662 /nfs/dbraw/zinc/36/26/62/570362662.db2.gz ZPBGKWNOAOSWRE-NEUPYCBHSA-N 0 0 385.420 3.437 50 30 GGEARN CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccc(C#N)c1)C2=O ZINC000006313388 570376019 /nfs/dbraw/zinc/37/60/19/570376019.db2.gz HZUHQTKVOVANKQ-UHFFFAOYSA-N 0 0 382.464 3.024 50 30 GGEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N/c2cccc(F)c2)S1 ZINC000004471353 570376288 /nfs/dbraw/zinc/37/62/88/570376288.db2.gz QEGAJNTWIKWJBB-XOMICKMZSA-N 0 0 387.436 3.424 50 30 GGEARN Cc1ccc(Cn2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c2=O)cc1 ZINC000004940387 570376563 /nfs/dbraw/zinc/37/65/63/570376563.db2.gz PXGQWZNVJLLEMP-UHFFFAOYSA-N 0 0 388.383 3.237 50 30 GGEARN N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2scc3c2CCCC3)cc1 ZINC000219980929 570379956 /nfs/dbraw/zinc/37/99/56/570379956.db2.gz AWFSVACUIHQJSQ-RTBURBONSA-N 0 0 382.485 3.465 50 30 GGEARN COc1cc(NC(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)cc(OC)c1 ZINC000090607651 570383704 /nfs/dbraw/zinc/38/37/04/570383704.db2.gz HUWXEIPFDNMNAC-UHFFFAOYSA-N 0 0 382.420 3.046 50 30 GGEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccn1 ZINC000004629614 570388701 /nfs/dbraw/zinc/38/87/01/570388701.db2.gz CFYQHNQNEDNGFQ-IBGZPJMESA-N 0 0 380.444 3.475 50 30 GGEARN CC(=CC(=O)c1ccccc1)NC1=C[C@H]2O[C@@H](c3ccccc3)OC[C@H]2OC1=O ZINC000004649899 570389395 /nfs/dbraw/zinc/38/93/95/570389395.db2.gz CKIORPGRHHWPOI-YCPALNDMSA-N 0 0 391.423 3.286 50 30 GGEARN COc1ccc(C(=O)/C=C/c2ccccc2OC)c(OC(=O)N2CCOCC2)c1 ZINC000005023890 570398960 /nfs/dbraw/zinc/39/89/60/570398960.db2.gz AVEHIABRBVXKPG-JXMROGBWSA-N 0 0 397.427 3.431 50 30 GGEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000005030817 570400679 /nfs/dbraw/zinc/40/06/79/570400679.db2.gz RAZNQUPDLFOYLZ-FOKLQQMPSA-N 0 0 392.488 3.496 50 30 GGEARN C#CC(C)(C)NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 ZINC000002836464 570402601 /nfs/dbraw/zinc/40/26/01/570402601.db2.gz HLPQUJMUJYBYHB-UHFFFAOYSA-N 0 0 390.892 3.063 50 30 GGEARN CC1=NN(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)[C@@](O)(C(F)F)C1 ZINC000006395344 570404101 /nfs/dbraw/zinc/40/41/01/570404101.db2.gz WGTUSAOJXCMEPD-FQEVSTJZSA-N 0 0 385.370 3.313 50 30 GGEARN COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC(C)=O)c2c1 ZINC000004814229 570407974 /nfs/dbraw/zinc/40/79/74/570407974.db2.gz MNUMBFOPNLCMHE-UHFFFAOYSA-N 0 0 380.452 3.380 50 30 biogenic GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)cc1OC ZINC000004915796 570418162 /nfs/dbraw/zinc/41/81/62/570418162.db2.gz NPCPCLNEDJZBPD-WBVHZDCISA-N 0 0 393.439 3.414 50 30 GGEARN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(C)o2)C1=O ZINC000004949852 570419614 /nfs/dbraw/zinc/41/96/14/570419614.db2.gz WYQHTVPYIWKEMZ-PTNGSMBKSA-N 0 0 383.425 3.450 50 30 GGEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)cc2)cc1OC ZINC000004986892 570421620 /nfs/dbraw/zinc/42/16/20/570421620.db2.gz RQIGPGJHYOPNFT-RDJZCZTQSA-N 0 0 393.439 3.414 50 30 GGEARN C/C(=N\N=C1\NC(=O)C(Cc2ccccc2[N+](=O)[O-])S1)c1ccc(F)cc1 ZINC000005009894 570423767 /nfs/dbraw/zinc/42/37/67/570423767.db2.gz LNKAFQIZKGNOJN-XYHOIZSOSA-N 0 0 386.408 3.288 50 30 GGEARN C=CCOc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2cccc(OC)c2)S1 ZINC000006458108 570426741 /nfs/dbraw/zinc/42/67/41/570426741.db2.gz SHDSQOXJRRXHIH-KWJZBXMYSA-N 0 0 395.484 3.424 50 30 GGEARN COC(=O)[C@@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 ZINC000005209669 570431579 /nfs/dbraw/zinc/43/15/79/570431579.db2.gz CZJGRBUVNJRWNB-PPAWOMOGSA-N 0 0 395.242 3.467 50 30 GGEARN COC(=O)[C@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1ccccc1 ZINC000005209720 570431598 /nfs/dbraw/zinc/43/15/98/570431598.db2.gz PBHSIXKXNKXLIX-CTJICSLTSA-N 0 0 395.242 3.467 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000011914454 570447627 /nfs/dbraw/zinc/44/76/27/570447627.db2.gz XXFFNYHFNLVDPI-QGZVFWFLSA-N 0 0 389.810 3.440 50 30 GGEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864568 570459803 /nfs/dbraw/zinc/45/98/03/570459803.db2.gz UVAAXIMGSUFXOP-AWEZNQCLSA-N 0 0 383.473 3.398 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 ZINC000006238819 570473416 /nfs/dbraw/zinc/47/34/16/570473416.db2.gz VIEWYCMXJHWTEX-LJQANCHMSA-N 0 0 381.428 3.310 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 ZINC000002800978 570489426 /nfs/dbraw/zinc/48/94/26/570489426.db2.gz JNKXCTRXXDAXMZ-LJQANCHMSA-N 0 0 385.460 3.186 50 30 GGEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)o2)c(OC)c1 ZINC000005170782 570491068 /nfs/dbraw/zinc/49/10/68/570491068.db2.gz SCRQOHONAPSPPG-UHFFFAOYSA-N 0 0 396.428 3.356 50 30 GGEARN COc1cccc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)c1OCC#N ZINC000005173462 570492593 /nfs/dbraw/zinc/49/25/93/570492593.db2.gz ARQIHKINEADDFI-GDNBJRDFSA-N 0 0 397.818 3.021 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1 ZINC000006786320 570493372 /nfs/dbraw/zinc/49/33/72/570493372.db2.gz JRSBCXRFOWWLCN-KRWDZBQOSA-N 0 0 387.819 3.270 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000006813499 570495041 /nfs/dbraw/zinc/49/50/41/570495041.db2.gz PFMNYBOMJTWMDD-KRWDZBQOSA-N 0 0 377.425 3.317 50 30 GGEARN Cc1ccc2[nH]c(C3=C(N)N(c4ccc(C(=O)OC(C)C)cc4)CC3=O)nc2c1 ZINC000005182920 570496390 /nfs/dbraw/zinc/49/63/90/570496390.db2.gz DHMKJACSRQIMFM-UHFFFAOYSA-N 0 0 390.443 3.153 50 30 GGEARN COc1cc(Cl)c(C)cc1N1CC(=O)C(c2nc3ccccc3n2C)=C1N ZINC000005182955 570497041 /nfs/dbraw/zinc/49/70/41/570497041.db2.gz KANYUHNPAUCLJD-UHFFFAOYSA-N 0 0 382.851 3.260 50 30 GGEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(-c4ccccn4)nn3cnc1O2 ZINC000006660383 570521795 /nfs/dbraw/zinc/52/17/95/570521795.db2.gz SIGLITMIHRISSX-QGZVFWFLSA-N 0 0 385.383 3.311 50 30 GGEARN CCc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000005234042 570523687 /nfs/dbraw/zinc/52/36/87/570523687.db2.gz CHBCYHRUFSTZDN-IUOVYFEOSA-N 0 0 383.473 3.127 50 30 GGEARN CCC1N=NC(=S)N1N=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1 ZINC000005236590 570524571 /nfs/dbraw/zinc/52/45/71/570524571.db2.gz IOMTVXLYOMKZRX-UDWIEESQSA-N 0 0 382.445 3.239 50 30 GGEARN CO/N=C/C(C(=O)Nc1ccc(F)cc1F)C(=O)Nc1ccc(F)cc1F ZINC000005248303 570524887 /nfs/dbraw/zinc/52/48/87/570524887.db2.gz VCQNKFSZTLXGOA-GZIVZEMBSA-N 0 0 383.301 3.069 50 30 GGEARN COc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3C#N)CC2)cc1 ZINC000006669668 570527046 /nfs/dbraw/zinc/52/70/46/570527046.db2.gz MPJYFQNOJRBRJJ-UHFFFAOYSA-N 0 0 394.456 3.246 50 30 GGEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000036093471 570535526 /nfs/dbraw/zinc/53/55/26/570535526.db2.gz NLGUWFXQBPUYAE-WZVOALPJSA-N 0 0 398.444 3.457 50 30 GGEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000006697049 570537471 /nfs/dbraw/zinc/53/74/71/570537471.db2.gz ZZDXNXIHJNLHBP-UHFFFAOYSA-N 0 0 382.807 3.422 50 30 GGEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1 ZINC000006697872 570537494 /nfs/dbraw/zinc/53/74/94/570537494.db2.gz AYOHXUCQLCVJIK-UHFFFAOYSA-N 0 0 388.427 3.184 50 30 GGEARN COc1ccc(-n2cnc(/N=C/N(C)C)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005062084 570541109 /nfs/dbraw/zinc/54/11/09/570541109.db2.gz GIIAAXOZVVWQBP-CIAFOILYSA-N 0 0 393.403 3.242 50 30 GGEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc2c(c1)OCO2 ZINC000008992037 570545476 /nfs/dbraw/zinc/54/54/76/570545476.db2.gz FFSNOPTULVGEOR-UHFFFAOYSA-N 0 0 377.425 3.255 50 30 GGEARN Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1-c1ccc(F)cc1 ZINC000006715996 570546498 /nfs/dbraw/zinc/54/64/98/570546498.db2.gz HIPAUIWJKXCSEU-UHFFFAOYSA-N 0 0 381.436 3.452 50 30 GGEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(C)=O)cc1)=C2 ZINC000062001625 570555425 /nfs/dbraw/zinc/55/54/25/570555425.db2.gz MTOKXQDUQKIRRJ-UHFFFAOYSA-N 0 0 380.444 3.374 50 30 biogenic GGEARN CCOc1cc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)ccc1O ZINC000009483819 570558966 /nfs/dbraw/zinc/55/89/66/570558966.db2.gz NPGBVOQBCJDFFM-ZUOKHONESA-N 0 0 392.415 3.391 50 30 GGEARN CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004328593 570573008 /nfs/dbraw/zinc/57/30/08/570573008.db2.gz JKVXZISQSJLZAM-BRWVUGGUSA-N 0 0 395.507 3.157 50 30 GGEARN N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000006757404 570574410 /nfs/dbraw/zinc/57/44/10/570574410.db2.gz BJEQUPDPEWYQEW-UHFFFAOYSA-N 0 0 394.381 3.454 50 30 GGEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(F)cc1 ZINC000004334012 570576042 /nfs/dbraw/zinc/57/60/42/570576042.db2.gz XQHRQSPERMNDQH-IBGZPJMESA-N 0 0 389.386 3.394 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)c1 ZINC000005408835 570586008 /nfs/dbraw/zinc/58/60/08/570586008.db2.gz NXYOUMHUOWFJCX-IBGZPJMESA-N 0 0 390.395 3.462 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)c1 ZINC000005408850 570586446 /nfs/dbraw/zinc/58/64/46/570586446.db2.gz NXYOUMHUOWFJCX-LJQANCHMSA-N 0 0 390.395 3.462 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(O)c1 ZINC000006813533 570617186 /nfs/dbraw/zinc/61/71/86/570617186.db2.gz ROFOTIQTFMZJAF-YOEHRIQHSA-N 0 0 385.441 3.211 50 30 GGEARN CNC(=S)N/N=C/c1c(C)n(CCOc2ccc(OC)cc2)c2ccccc12 ZINC000004599438 570631176 /nfs/dbraw/zinc/63/11/76/570631176.db2.gz NVFVDDRWKHFLRV-OEAKJJBVSA-N 0 0 396.516 3.465 50 30 GGEARN C=CCNc1ncnc2sc(C(=O)N(C)C[C@@H](O)c3ccccc3)c(C)c21 ZINC000299760699 570648017 /nfs/dbraw/zinc/64/80/17/570648017.db2.gz WTKUSARKGOWFKM-OAHLLOKOSA-N 0 0 382.489 3.403 50 30 GGEARN CC1CCN(S(=O)(=O)c2ccc(/N=C3/c4ccccc4NC3=O)cc2)CC1 ZINC000012417810 570657338 /nfs/dbraw/zinc/65/73/38/570657338.db2.gz ITRGSFCEDMLFPB-UHFFFAOYSA-N 0 0 383.473 3.180 50 30 GGEARN N#Cc1cccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)c1 ZINC000169754121 570660673 /nfs/dbraw/zinc/66/06/73/570660673.db2.gz IDAHFAFVHJQPNM-GOSISDBHSA-N 0 0 375.407 3.096 50 30 GGEARN Cc1nc(-c2cccc(Cl)c2)n(Cc2ccc(C#N)cc2)c(=O)c1CCO ZINC000169754402 570660956 /nfs/dbraw/zinc/66/09/56/570660956.db2.gz OIVTVUCQJXTHOC-UHFFFAOYSA-N 0 0 379.847 3.327 50 30 GGEARN CN(C)c1ccc(/C=C2/S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1 ZINC000006871463 570663991 /nfs/dbraw/zinc/66/39/91/570663991.db2.gz VEDIIVVFOIJIEH-WYRLOYKNSA-N 0 0 395.444 3.255 50 30 GGEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](C(=O)c3cc(F)ccc3F)C2)O1 ZINC000012440471 570664101 /nfs/dbraw/zinc/66/41/01/570664101.db2.gz UFLQNQNTEBPQLS-LBPRGKRZSA-N 0 0 377.387 3.038 50 30 GGEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 ZINC000012418519 570671342 /nfs/dbraw/zinc/67/13/42/570671342.db2.gz IOWXARQFPAIIPI-UHFFFAOYSA-N 0 0 392.415 3.167 50 30 GGEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1 ZINC000012420999 570672344 /nfs/dbraw/zinc/67/23/44/570672344.db2.gz SHFGIJNMDVSLJY-UHFFFAOYSA-N 0 0 382.445 3.076 50 30 GGEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1 ZINC000012421035 570672663 /nfs/dbraw/zinc/67/26/63/570672663.db2.gz BLTMYLLUZXOTHU-UHFFFAOYSA-N 0 0 388.493 3.234 50 30 GGEARN CN(C)c1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N ZINC000012421332 570672725 /nfs/dbraw/zinc/67/27/25/570672725.db2.gz WMLXZQIYFFBUJF-UHFFFAOYSA-N 0 0 396.472 3.100 50 30 GGEARN COc1cccc2cc(-c3cc(=O)oc4cc(OCC#N)ccc43)c(=O)oc21 ZINC000004340013 570678223 /nfs/dbraw/zinc/67/82/23/570678223.db2.gz STKBFDKZSDBFIS-UHFFFAOYSA-N 0 0 375.336 3.477 50 30 biogenic GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000017244297 570702118 /nfs/dbraw/zinc/70/21/18/570702118.db2.gz GABRFRZVNHDYMU-CALCHBBNSA-N 0 0 376.522 3.167 50 30 GGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)c1ccc(-c2cccs2)s1 ZINC000585147843 570711903 /nfs/dbraw/zinc/71/19/03/570711903.db2.gz BQDMJEZPQZAEFH-CQSZACIVSA-N 0 0 397.481 3.137 50 30 GGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000012970027 570732673 /nfs/dbraw/zinc/73/26/73/570732673.db2.gz JENWSOKTOPNTLX-LJQANCHMSA-N 0 0 397.427 3.016 50 30 GGEARN CC(=O)O[C@@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000254499031 570736560 /nfs/dbraw/zinc/73/65/60/570736560.db2.gz JPBGWEMFLWGZNK-RHCGTSLQSA-N 0 0 390.520 3.029 50 30 GGEARN N#Cc1cnc(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nc1N ZINC000007045709 570762404 /nfs/dbraw/zinc/76/24/04/570762404.db2.gz NKMMWMNWXPEHRP-UHFFFAOYSA-N 0 0 389.484 3.252 50 30 GGEARN Nc1c(-c2nc(-c3ccccc3)cs2)c(O)cn1N=Cc1cccc(O)c1 ZINC000013689147 570775141 /nfs/dbraw/zinc/77/51/41/570775141.db2.gz LEMUPUPYZCTMLR-LSHDLFTRSA-N 0 0 376.441 3.062 50 30 GGEARN COC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 ZINC000013690246 570775514 /nfs/dbraw/zinc/77/55/14/570775514.db2.gz IEQKMXZMJLJLPP-UHFFFAOYSA-N 0 0 391.452 3.313 50 30 GGEARN CCOCCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100873548 570778762 /nfs/dbraw/zinc/77/87/62/570778762.db2.gz PSTXKSXVSZMUNW-VZCXRCSSSA-N 0 0 396.428 3.260 50 30 GGEARN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(O)c1 ZINC000018057326 570798274 /nfs/dbraw/zinc/79/82/74/570798274.db2.gz GWVXQSBCYYKLHY-FQEVSTJZSA-N 0 0 376.412 3.401 50 30 GGEARN N#Cc1ccccc1NC(=O)Nc1c2ccccc2nc(=O)n1Cc1ccccc1 ZINC000101113842 570814111 /nfs/dbraw/zinc/81/41/11/570814111.db2.gz UEQVOYVFBXOUSG-SZXQPVLSSA-N 0 0 395.422 3.382 50 30 GGEARN Oc1ccc(CN=Nc2ccc3nnc(-c4c(F)cccc4Cl)n3n2)c(O)c1 ZINC000004689477 570834826 /nfs/dbraw/zinc/83/48/26/570834826.db2.gz JOYCPXFZNKXBAX-ZVBGSRNCSA-N 0 0 398.785 3.441 50 30 GGEARN CCc1ccc(CN=Nc2nnc(N=NCc3ccc(CC)cc3)n2N)cc1 ZINC000004690238 570835229 /nfs/dbraw/zinc/83/52/29/570835229.db2.gz YTSWUBKNNUXEJH-MSKUYSOUSA-N 0 0 376.468 3.009 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1cccnc1 ZINC000004537387 570848211 /nfs/dbraw/zinc/84/82/11/570848211.db2.gz BDIVJQCMGYFGNN-LJQANCHMSA-N 0 0 380.444 3.313 50 30 GGEARN CC[C@@H](c1cccnc1)N(C)C(=O)NC1CCN(c2ncccc2C#N)CC1 ZINC000584901486 570892772 /nfs/dbraw/zinc/89/27/72/570892772.db2.gz ZWXAVUGNEDKKKV-IBGZPJMESA-N 0 0 378.480 3.110 50 30 GGEARN Cc1ccc(NC(=O)ON=C(C(N)=O)P(=O)(OC(C)C)OC(C)C)cc1 ZINC000341450170 570903004 /nfs/dbraw/zinc/90/30/04/570903004.db2.gz GGPQZVXZEYEYPN-UHFFFAOYSA-N 0 0 385.357 3.385 50 30 GGEARN N#Cc1cccc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 ZINC000051317144 570908922 /nfs/dbraw/zinc/90/89/22/570908922.db2.gz IFILCFVSWXCINQ-UHFFFAOYSA-N 0 0 387.443 3.459 50 30 GGEARN COc1cc(/C=N/c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])cc1OC ZINC000004589485 570924457 /nfs/dbraw/zinc/92/44/57/570924457.db2.gz MEWJTCUJXXTNCX-VXLYETTFSA-N 0 0 376.365 3.388 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2)cc1 ZINC000016737200 570932040 /nfs/dbraw/zinc/93/20/40/570932040.db2.gz GHLBLSJDGOMCGH-IBGZPJMESA-N 0 0 381.428 3.046 50 30 GGEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2)cc1 ZINC000016737375 570932050 /nfs/dbraw/zinc/93/20/50/570932050.db2.gz LFZMUCVJKHGJHR-FQEVSTJZSA-N 0 0 393.439 3.212 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccsc1 ZINC000004742183 570956443 /nfs/dbraw/zinc/95/64/43/570956443.db2.gz XQRURRVDYROTDP-JCGVRSQUSA-N 0 0 385.441 3.135 50 30 GGEARN Cc1ccc(/C(=N\Cc2ccc([N+](=O)[O-])cc2)NC(=S)N2CCOCC2)cc1 ZINC000004747671 570959432 /nfs/dbraw/zinc/95/94/32/570959432.db2.gz KKRHXKLYDQRWIV-UHFFFAOYSA-N 0 0 398.488 3.057 50 30 GGEARN N#Cc1c2c(c(-c3ccco3)nc1OCC(=O)NCCc1ccccc1)CCC2 ZINC000032100391 570959852 /nfs/dbraw/zinc/95/98/52/570959852.db2.gz ZFVZTGIBCIBBCH-UHFFFAOYSA-N 0 0 387.439 3.440 50 30 GGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004746030 570960418 /nfs/dbraw/zinc/96/04/18/570960418.db2.gz UVKDRKSCQVFACF-UHFFFAOYSA-N 0 0 381.413 3.466 50 30 GGEARN CC(=O)N(C(C)=O)c1nc(-c2ccccc2)cn1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000004750498 570963755 /nfs/dbraw/zinc/96/37/55/570963755.db2.gz RLDQNNRMJDRLSZ-CIAFOILYSA-N 0 0 391.387 3.240 50 30 GGEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@H](C)C3CC3)nc2c1=O ZINC000072420951 570971617 /nfs/dbraw/zinc/97/16/17/570971617.db2.gz BAPYGRAANVQNPW-CYBMUJFWSA-N 0 0 380.448 3.087 50 30 GGEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCC(C)C)nc2c1=O ZINC000072425989 570971742 /nfs/dbraw/zinc/97/17/42/570971742.db2.gz BDYGNDLCNKBHFS-UHFFFAOYSA-N 0 0 382.464 3.335 50 30 GGEARN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccsc1 ZINC000004742181 570992293 /nfs/dbraw/zinc/99/22/93/570992293.db2.gz XQRURRVDYROTDP-VEVIJQCQSA-N 0 0 385.441 3.135 50 30 GGEARN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccccc1F ZINC000004742168 570992297 /nfs/dbraw/zinc/99/22/97/570992297.db2.gz IDCLMHRSHQOAAB-PJSUUKDQSA-N 0 0 397.402 3.212 50 30 GGEARN CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)o2)c1 ZINC000007605510 570998083 /nfs/dbraw/zinc/99/80/83/570998083.db2.gz AQGSTCZQEBNUIJ-UHFFFAOYSA-N 0 0 393.428 3.297 50 30 GGEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](OCc3cccnc3)C2)c1 ZINC000065366015 571000287 /nfs/dbraw/zinc/00/02/87/571000287.db2.gz FISBFVRTLMNDRA-NRFANRHFSA-N 0 0 378.472 3.025 50 30 GGEARN Cc1ccsc1[C@@H]1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C[C@H]1O ZINC000065490954 571001207 /nfs/dbraw/zinc/00/12/07/571001207.db2.gz DDWBIXRPWWUSLY-RTBURBONSA-N 0 0 383.513 3.170 50 30 GGEARN N#Cc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000007683579 571015747 /nfs/dbraw/zinc/01/57/47/571015747.db2.gz WEOMRASEVRIBHO-QGZVFWFLSA-N 0 0 389.864 3.003 50 30 GGEARN CC(C)(C)c1ccc(OCc2ncc(C(=O)N3CCC[C@H](C#N)C3)c(=O)[nH]2)cc1 ZINC000091755849 571029715 /nfs/dbraw/zinc/02/97/15/571029715.db2.gz MZYFMSPWZJQNCW-OAHLLOKOSA-N 0 0 394.475 3.022 50 30 GGEARN C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)NC1=S ZINC000004742300 571042285 /nfs/dbraw/zinc/04/22/85/571042285.db2.gz JAUKKETZVHYLTN-ATVHPVEESA-N 0 0 396.443 3.217 50 30 GGEARN C=CCNc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-] ZINC000004740934 571042328 /nfs/dbraw/zinc/04/23/28/571042328.db2.gz MSZQRAISSMWGSD-UHFFFAOYSA-N 0 0 384.411 3.294 50 30 GGEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000004845516 571042700 /nfs/dbraw/zinc/04/27/00/571042700.db2.gz RXKXSIOBHDDYPR-IBGZPJMESA-N 0 0 388.464 3.477 50 30 GGEARN C=CCn1c(SCC(N)=O)nnc1-c1ccc(OCc2ccccc2)cc1 ZINC000004840300 571042719 /nfs/dbraw/zinc/04/27/19/571042719.db2.gz RSNCLBZXYLCAGF-UHFFFAOYSA-N 0 0 380.473 3.288 50 30 GGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004890725 571042748 /nfs/dbraw/zinc/04/27/48/571042748.db2.gz CMBDFWDQHZVIPJ-UHFFFAOYSA-N 0 0 396.428 3.222 50 30 GGEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccncc1 ZINC000004748647 571042840 /nfs/dbraw/zinc/04/28/40/571042840.db2.gz GSEFOULGYXEJLJ-UHFFFAOYSA-N 0 0 377.473 3.208 50 30 GGEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000004738719 571042855 /nfs/dbraw/zinc/04/28/55/571042855.db2.gz YZCIABBTKOQPIZ-GOSISDBHSA-N 0 0 397.406 3.186 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccncc1 ZINC000006908541 571045838 /nfs/dbraw/zinc/04/58/38/571045838.db2.gz USAXOMSGJAABRJ-UHFFFAOYSA-N 0 0 376.445 3.129 50 30 GGEARN Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N(C)C)c(=O)n(-c2ccccc2)n1C ZINC000004046279 1398377845 /nfs/dbraw/zinc/37/78/45/1398377845.db2.gz JTWDPXGOULTVPL-FYJGNVAPSA-N 0 0 379.420 3.209 50 30 GGEARN COc1ccc(OC)c(CC(=O)C=C2NCCc3cc(OC)c(OC)cc32)c1 ZINC000004089357 1398380149 /nfs/dbraw/zinc/38/01/49/1398380149.db2.gz DHHHSXMNMGTFBI-UNOMPAQXSA-N 0 0 383.444 3.019 50 30 biogenic GGEARN O=[N+]([O-])c1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1N1CCOCC1 ZINC000004106514 1398380744 /nfs/dbraw/zinc/38/07/44/1398380744.db2.gz ZVYFADCTBLZECK-XDHOZWIPSA-N 0 0 383.433 3.487 50 30 GGEARN N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1Cl ZINC000008246060 1398815893 /nfs/dbraw/zinc/81/58/93/1398815893.db2.gz ZCVWDLOSIUBMRD-OAHLLOKOSA-N 0 0 385.826 3.380 50 30 GGEARN COc1ccc(/C=C/c2nc(C#N)c(NCCCn3ccnc3)o2)cc1OC ZINC000008493398 1398834884 /nfs/dbraw/zinc/83/48/84/1398834884.db2.gz LJKBDOVFMKYQHP-FNORWQNLSA-N 0 0 379.420 3.433 50 30 GGEARN CCOC(=O)N1C[C@H](C)C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H]1C ZINC000008663703 1398843209 /nfs/dbraw/zinc/84/32/09/1398843209.db2.gz UHQXUOPXEWVVTK-ZXOZMNBCSA-N 0 0 379.373 3.158 50 30 GGEARN CNC(=S)N/N=C/c1cn(CCOc2cccc(OC)c2)c2ccccc12 ZINC000008691686 1398843949 /nfs/dbraw/zinc/84/39/49/1398843949.db2.gz LSPRQFNSTORLOD-LPYMAVHISA-N 0 0 382.489 3.157 50 30 GGEARN Cc1nn(-c2cc(Oc3cccc(OC(F)(F)F)c3)ncn2)c(N)c1C#N ZINC000008715328 1398844290 /nfs/dbraw/zinc/84/42/90/1398844290.db2.gz GTRXNAMOMLVPOE-UHFFFAOYSA-N 0 0 376.298 3.116 50 30 GGEARN O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000008771868 1398846129 /nfs/dbraw/zinc/84/61/29/1398846129.db2.gz UJYLXXLXFUMFSA-PBHICJAKSA-N 0 0 378.403 3.301 50 30 GGEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccco2)c1 ZINC000008845234 1398847263 /nfs/dbraw/zinc/84/72/63/1398847263.db2.gz JPZBQTPWOTXGSB-SFHVURJKSA-N 0 0 385.416 3.293 50 30 GGEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000008973494 1398850821 /nfs/dbraw/zinc/85/08/21/1398850821.db2.gz RVGSHKKTADFLLP-BXASYLHOSA-N 0 0 387.395 3.248 50 30 GGEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccncc2)/C1=C\c1cccc(O)c1 ZINC000009422929 1398858257 /nfs/dbraw/zinc/85/82/57/1398858257.db2.gz LDOGFQJDGHHSBF-UYRXBGFRSA-N 0 0 392.436 3.216 50 30 GGEARN C=CCCC(=O)N1CC[C@@]2(C1)CCCN(Cc1cccc(OC)c1OC)C2=O ZINC000012092824 1399027872 /nfs/dbraw/zinc/02/78/72/1399027872.db2.gz HNOJBNKSUMLURR-JOCHJYFZSA-N 0 0 386.492 3.011 50 30 GGEARN N#Cc1cc2c(nc1SCC(=O)c1ccc3c(c1)OCO3)C1CCN2CC1 ZINC000012958719 1399068659 /nfs/dbraw/zinc/06/86/59/1399068659.db2.gz RZFGTVILPSILCZ-UHFFFAOYSA-N 0 0 379.441 3.354 50 30 GGEARN C#CCN(C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1)C1CCCCC1 ZINC000015066686 1399135580 /nfs/dbraw/zinc/13/55/80/1399135580.db2.gz GTAQHYGFZJDCRI-UHFFFAOYSA-N 0 0 381.432 3.192 50 30 GGEARN COc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2CCN(C)C4)OCO3)cc1 ZINC000020112779 1399342860 /nfs/dbraw/zinc/34/28/60/1399342860.db2.gz KPPIIFHTHBRKDR-RMKNXTFCSA-N 0 0 381.428 3.317 50 30 biogenic GGEARN COc1cc([C@@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)ccc1O ZINC000020328995 1399344962 /nfs/dbraw/zinc/34/49/62/1399344962.db2.gz BAYWPRTYMKWPHJ-JTQLQIEISA-N 0 0 380.429 3.247 50 30 GGEARN C=CCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3csc(C)n3)n2)C1 ZINC000020534792 1399347921 /nfs/dbraw/zinc/34/79/21/1399347921.db2.gz UVOJGTFBKWOQKK-UHFFFAOYSA-N 0 0 381.461 3.333 50 30 GGEARN COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccco3)N3CCOCC3)o2)cc1 ZINC000027795042 1400094261 /nfs/dbraw/zinc/09/42/61/1400094261.db2.gz KYTSUWRKFCKMIC-SFHVURJKSA-N 0 0 394.431 3.300 50 30 GGEARN Cc1cc(=O)n(CC(=O)Nc2cccc(C#N)c2)c(-c2cccc(Cl)c2)n1 ZINC000057526963 1407643214 /nfs/dbraw/zinc/64/32/14/1407643214.db2.gz CPXWCZIADDODND-UHFFFAOYSA-N 0 0 378.819 3.383 50 30 GGEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](O)c1cccc2ccccc21 ZINC000070636248 1409747033 /nfs/dbraw/zinc/74/70/33/1409747033.db2.gz RPCXJWZRJZLUGG-IBGZPJMESA-N 0 0 393.830 3.153 50 30 GGEARN C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O ZINC000071787013 1409823989 /nfs/dbraw/zinc/82/39/89/1409823989.db2.gz DGYMXPNKOXGDFC-OZXGOGPFSA-N 0 0 376.493 3.093 50 30 GGEARN COc1ccccc1-c1nc(NC(=O)[C@@H](C)N2Cc3ccccc3C2=O)n[nH]1 ZINC000095476709 1410314110 /nfs/dbraw/zinc/31/41/10/1410314110.db2.gz DAJGSZWRZIVWHQ-GFCCVEGCSA-N 0 0 377.404 3.113 50 30 GGEARN C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C ZINC000102227431 1410583296 /nfs/dbraw/zinc/58/32/96/1410583296.db2.gz OKURGHZJDGLSIP-QZCOKETMSA-N 0 0 386.444 3.307 50 30 biogenic GGEARN COc1cc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1O ZINC000252394328 1433863151 /nfs/dbraw/zinc/86/31/51/1433863151.db2.gz HTEAUZCUYHSDJH-UHFFFAOYSA-N 0 0 383.492 3.178 50 30 GGEARN COCCCCN1CCN(C(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1 ZINC000426495898 231229769 /nfs/dbraw/zinc/22/97/69/231229769.db2.gz YNKNIJWVTKHAEB-UHFFFAOYSA-N 0 0 377.488 3.410 50 30 GGEARN CC[C@@](C)(CCNC(=O)N1CCn2nc(C#N)cc2C1)c1ccccc1OC ZINC000426534080 529493497 /nfs/dbraw/zinc/49/34/97/529493497.db2.gz QNLZZEFYINYMAF-NRFANRHFSA-N 0 0 381.480 3.047 50 30 GGEARN CC1(C)Cc2c(C#N)c(NCCc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000095474444 534943243 /nfs/dbraw/zinc/94/32/43/534943243.db2.gz DGQAMCTVJZZJAJ-UHFFFAOYSA-N 0 0 392.503 3.296 50 30 GGEARN CN1CC2(CCC1=O)CCN(C(=O)CC1=C(c3ccccc3)CCC1=O)CC2 ZINC000091444996 530047025 /nfs/dbraw/zinc/04/70/25/530047025.db2.gz ZFNAJXVHNMBEDH-UHFFFAOYSA-N 0 0 380.488 3.054 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002069392 212263645 /nfs/dbraw/zinc/26/36/45/212263645.db2.gz PTEHMBXCAAUDFQ-HXUWFJFHSA-N 0 0 383.444 3.401 50 30 GGEARN Cc1ccc(S(=O)(=O)OCCCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001604976 212251033 /nfs/dbraw/zinc/25/10/33/212251033.db2.gz FSQYJJHVABILHQ-UHFFFAOYSA-N 0 0 398.502 3.194 50 30 GGEARN N#Cc1c(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c1CCC2 ZINC000010218920 212238109 /nfs/dbraw/zinc/23/81/09/212238109.db2.gz FUVFROZFOFVGJH-UHFFFAOYSA-N 0 0 392.477 3.440 50 30 GGEARN CS(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000010252682 212240592 /nfs/dbraw/zinc/24/05/92/212240592.db2.gz RCXVDCIKJRPUST-UHFFFAOYSA-N 0 0 388.514 3.473 50 30 GGEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccccc1F ZINC000001242994 212232394 /nfs/dbraw/zinc/23/23/94/212232394.db2.gz CVOIFXLFJHGHBZ-HNNXBMFYSA-N 0 0 391.196 3.472 50 30 GGEARN COc1ccc(C=NN2C(=S)N=NC2c2ccncc2)cc1Br ZINC000001245910 212232543 /nfs/dbraw/zinc/23/25/43/212232543.db2.gz IQXJVVGXBJHWRU-GIJQJNRQSA-N 0 0 390.266 3.282 50 30 GGEARN O=S(=O)(N/N=C/c1cc(Br)ccc1O)c1ccc(Cl)cc1 ZINC000001187503 212227137 /nfs/dbraw/zinc/22/71/37/212227137.db2.gz QLVJCCUKYZKVCS-LZYBPNLTSA-N 0 0 389.658 3.121 50 30 GGEARN COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1[N+](=O)[O-] ZINC000001188119 212226587 /nfs/dbraw/zinc/22/65/87/212226587.db2.gz AAAQFKAAHARTNN-AWQFTUOYSA-N 0 0 384.417 3.136 50 30 GGEARN Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)c(Cl)c1 ZINC000001176020 212225766 /nfs/dbraw/zinc/22/57/66/212225766.db2.gz BCWJZDUPZCRTRG-REZTVBANSA-N 0 0 375.233 3.025 50 30 GGEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000001108068 212218009 /nfs/dbraw/zinc/21/80/09/212218009.db2.gz RSQVUAMDIQUPDX-VUUXHMSQSA-N 0 0 393.442 3.432 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001103990 212216291 /nfs/dbraw/zinc/21/62/91/212216291.db2.gz XSJSYOCAJUGAMP-KRWDZBQOSA-N 0 0 376.368 3.336 50 30 GGEARN CCOc1cc(C#N)c(NC(=O)COc2ccccc2[N+](=O)[O-])cc1OCC ZINC000001076833 212215477 /nfs/dbraw/zinc/21/54/77/212215477.db2.gz PTKSYLUMVSXSQS-UHFFFAOYSA-N 0 0 385.376 3.281 50 30 GGEARN Cc1c(Br)c([N+](=O)[O-])nn1[C@@H](C)C(=O)Nc1ccc(CC#N)cc1 ZINC000001072343 212213805 /nfs/dbraw/zinc/21/38/05/212213805.db2.gz FIYCBKDMTIGAFG-JTQLQIEISA-N 0 0 392.213 3.128 50 30 GGEARN COc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000001045042 212210008 /nfs/dbraw/zinc/21/00/08/212210008.db2.gz ROIQMFLMJRIGBZ-LICLKQGHSA-N 0 0 383.267 3.079 50 30 GGEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)n1 ZINC000001036094 212208914 /nfs/dbraw/zinc/20/89/14/212208914.db2.gz AMXBMZCXOGIOMV-UHFFFAOYSA-N 0 0 388.456 3.358 50 30 GGEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000001041822 212208399 /nfs/dbraw/zinc/20/83/99/212208399.db2.gz RDIGLBMDYYXQSI-XDHOZWIPSA-N 0 0 385.401 3.476 50 30 GGEARN CCc1nnc(NC(=O)CSc2nc(C(F)(F)F)cc(C)c2C#N)s1 ZINC000001052088 212210828 /nfs/dbraw/zinc/21/08/28/212210828.db2.gz LLPGIZIQBZZJSJ-UHFFFAOYSA-N 0 0 387.412 3.425 50 30 GGEARN CCOc1ccc(N=C2NC(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)N2)cc1 ZINC000000987719 212202689 /nfs/dbraw/zinc/20/26/89/212202689.db2.gz UUCWXFZLMKYKDX-KRWDZBQOSA-N 0 0 382.420 3.039 50 30 GGEARN COc1ccccc1N1CCN(/N=C/c2cc(Br)ccc2O)CC1 ZINC000000946036 212198587 /nfs/dbraw/zinc/19/85/87/212198587.db2.gz ASLYWXAFXIRVGU-DEDYPNTBSA-N 0 0 390.281 3.319 50 30 GGEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)c1 ZINC000000959834 212200333 /nfs/dbraw/zinc/20/03/33/212200333.db2.gz MFMPAHGXHUMGNX-HNNXBMFYSA-N 0 0 399.472 3.074 50 30 GGEARN N#Cc1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)c3c1CCC3)CCC2 ZINC000000869850 212192185 /nfs/dbraw/zinc/19/21/85/212192185.db2.gz AYOHNATWNVYMDM-UHFFFAOYSA-N 0 0 380.395 3.451 50 30 GGEARN Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2c3ccccc3nc2c1C#N ZINC000000873013 212191322 /nfs/dbraw/zinc/19/13/22/212191322.db2.gz KVAILZZJCSUYHY-UHFFFAOYSA-N 0 0 385.427 3.223 50 30 GGEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000000852711 212189656 /nfs/dbraw/zinc/18/96/56/212189656.db2.gz IODAQPOKPQCAQF-NFJKTXFASA-N 0 0 379.415 3.436 50 30 GGEARN O=C1c2ccccc2N[C@@H](c2ccc(O)cc2O)N1/N=C/c1ccc(O)cc1O ZINC000000849534 212189091 /nfs/dbraw/zinc/18/90/91/212189091.db2.gz VDQJBQRCKSGLNS-PDEZOQIOSA-N 0 0 391.383 3.110 50 30 GGEARN COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccccc2F)CC(=O)N1C ZINC000000849321 212188916 /nfs/dbraw/zinc/18/89/16/212188916.db2.gz DYFUJIABGIRPTN-VFOOBRQFSA-N 0 0 387.436 3.424 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000850217 212188622 /nfs/dbraw/zinc/18/86/22/212188622.db2.gz IVISDYDMLJIUML-OAHLLOKOSA-N 0 0 386.404 3.085 50 30 GGEARN N#Cc1c2c(sc1NC(=O)CCn1cnc3ccccc3c1=O)CCCC2 ZINC000000801761 212181995 /nfs/dbraw/zinc/18/19/95/212181995.db2.gz UWTYHTQLXAOWSP-UHFFFAOYSA-N 0 0 378.457 3.237 50 30 GGEARN COc1ccccc1OCc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1 ZINC000000794766 212182771 /nfs/dbraw/zinc/18/27/71/212182771.db2.gz OYSGRFMSENISIX-UHFFFAOYSA-N 0 0 379.372 3.475 50 30 GGEARN COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2)N2NN=NC2=N1 ZINC000000719212 212178340 /nfs/dbraw/zinc/17/83/40/212178340.db2.gz OHZLAWKDSRRCRP-MRXNPFEDSA-N 0 0 395.806 3.248 50 30 GGEARN CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000000695326 212174926 /nfs/dbraw/zinc/17/49/26/212174926.db2.gz RSFYMZWDGDQZLI-GZTJUZNOSA-N 0 0 383.267 3.160 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000000676008 212172526 /nfs/dbraw/zinc/17/25/26/212172526.db2.gz WDPKWELJQRXXBC-LJQANCHMSA-N 0 0 385.460 3.481 50 30 GGEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000000632637 212166793 /nfs/dbraw/zinc/16/67/93/212166793.db2.gz KHDORGRFGZQUDS-CQSZACIVSA-N 0 0 392.249 3.303 50 30 GGEARN COC(=O)[C@H](C)Oc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1OC ZINC000004339872 212146472 /nfs/dbraw/zinc/14/64/72/212146472.db2.gz QEPXSKAXSNSZOZ-ZTPSMGMTSA-N 0 0 384.384 3.260 50 30 biogenic GGEARN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O ZINC000012860362 212150087 /nfs/dbraw/zinc/15/00/87/212150087.db2.gz QLDYRDVFZLUHJC-JMIUGGIZSA-N 0 0 396.395 3.428 50 30 biogenic GGEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+](C)C)C2=O)cc(OC)c1OC ZINC000013653712 212149858 /nfs/dbraw/zinc/14/98/58/212149858.db2.gz QVFWBQWKYSUZAJ-PXNMLYILSA-N 0 0 385.416 3.096 50 30 biogenic GGEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O ZINC000006072795 212148603 /nfs/dbraw/zinc/14/86/03/212148603.db2.gz NDVNLUIIAXDMSP-WDDBSPGISA-N 0 0 384.384 3.260 50 30 biogenic GGEARN Cc1ccc(-c2ccc3nnc(CNC(=O)c4cccc(C#N)c4)n3n2)cc1C ZINC000263616372 212141419 /nfs/dbraw/zinc/14/14/19/212141419.db2.gz IIMMMMCXKHCFTN-UHFFFAOYSA-N 0 0 382.427 3.210 50 30 GGEARN CO[C@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cc2ccccc2o1 ZINC000245053530 212133458 /nfs/dbraw/zinc/13/34/58/212133458.db2.gz OYMPZFLPGZQTOI-GOSISDBHSA-N 0 0 397.818 3.400 50 30 GGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc([N+](=O)[O-])cc1 ZINC000026963021 212107511 /nfs/dbraw/zinc/10/75/11/212107511.db2.gz CVRXXJNTSMAHGQ-UHFFFAOYSA-N 0 0 398.415 3.288 50 30 GGEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OCC)cc1 ZINC000002463687 212102387 /nfs/dbraw/zinc/10/23/87/212102387.db2.gz PJWPVWFOADABES-CXAGYDPISA-N 0 0 386.473 3.463 50 30 GGEARN C=CCOC(=O)COc1ccc2c(C)c(CCC(=O)OCC)c(=O)oc2c1C ZINC000002149280 212102122 /nfs/dbraw/zinc/10/21/22/212102122.db2.gz HYBLSHRBPJLRMD-UHFFFAOYSA-N 0 0 388.416 3.014 50 30 biogenic GGEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2cccc(Br)c2)C1=O ZINC000001161702 212101925 /nfs/dbraw/zinc/10/19/25/212101925.db2.gz DWUMZRYOWGJEGZ-LJQANCHMSA-N 0 0 386.245 3.442 50 30 GGEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3cccc(C)c3)nn2c1=O ZINC000002397176 212101691 /nfs/dbraw/zinc/10/16/91/212101691.db2.gz VKWDZXROIWMWFA-AQTBWJFISA-N 0 0 375.453 3.239 50 30 GGEARN C=CCOc1ccc(/C=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)cc1 ZINC000002193652 212101503 /nfs/dbraw/zinc/10/15/03/212101503.db2.gz ITWLTBSDZGEJSY-AQTBWJFISA-N 0 0 375.453 3.239 50 30 GGEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1sc(N)nc1C ZINC000001805289 212101578 /nfs/dbraw/zinc/10/15/78/212101578.db2.gz CWGKDPJOBNTEAN-UHFFFAOYSA-N 0 0 392.554 3.019 50 30 GGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC)cc1 ZINC000019898715 212105611 /nfs/dbraw/zinc/10/56/11/212105611.db2.gz IDQIWPYGXKMQDT-UHFFFAOYSA-N 0 0 383.444 3.388 50 30 GGEARN C=CCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3ccc(C#N)cc3)n2)C1 ZINC000019110927 212105009 /nfs/dbraw/zinc/10/50/09/212105009.db2.gz QIGJIKNFCOWDQV-UHFFFAOYSA-N 0 0 385.427 3.440 50 30 GGEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)c1 ZINC000016753738 212099878 /nfs/dbraw/zinc/09/98/78/212099878.db2.gz MOGDHRKQHRJEKU-FQEVSTJZSA-N 0 0 391.423 3.204 50 30 GGEARN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OC)cc2OC)C1=O ZINC000000979855 212099615 /nfs/dbraw/zinc/09/96/15/212099615.db2.gz RHQOGNCPTVZTLF-NTUHNPAUSA-N 0 0 382.235 3.136 50 30 GGEARN C=CCN1C(=O)/C(=C/c2ccc(I)o2)SC1=S ZINC000001086687 212099637 /nfs/dbraw/zinc/09/96/37/212099637.db2.gz QUDJJNFOXZFFNV-VURMDHGXSA-N 0 0 377.228 3.271 50 30 GGEARN C=CCN(C(=O)c1cc(OC)cc(OC)c1)c1nnc(-c2ccncc2)s1 ZINC000000785020 212099459 /nfs/dbraw/zinc/09/94/59/212099459.db2.gz VATHJHAIAKGJEY-UHFFFAOYSA-N 0 0 382.445 3.450 50 30 GGEARN C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000000985946 212099568 /nfs/dbraw/zinc/09/95/68/212099568.db2.gz OGIZGPKPJLQQCV-LLVKDONJSA-N 0 0 378.519 3.424 50 30 GGEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1cccc(F)c1 ZINC000001067713 212099600 /nfs/dbraw/zinc/09/96/00/212099600.db2.gz AJBJGXSWRIZXGJ-GOSISDBHSA-N 0 0 381.407 3.486 50 30 GGEARN C=CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc(C)c(C(=O)OCC)s1 ZINC000013961263 212098198 /nfs/dbraw/zinc/09/81/98/212098198.db2.gz VEPFQFMDQQDJBU-UHFFFAOYSA-N 0 0 375.406 3.369 50 30 GGEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc3c4c(cccc42)CC3)C1=O ZINC000000915185 212100423 /nfs/dbraw/zinc/10/04/23/212100423.db2.gz NRMJBKPTYXCGAE-VWLOTQADSA-N 0 0 381.431 3.379 50 30 GGEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCC1 ZINC000000687795 212100518 /nfs/dbraw/zinc/10/05/18/212100518.db2.gz RXYAGDHJXVJKDL-UHFFFAOYSA-N 0 0 386.521 3.214 50 30 GGEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1 ZINC000000759577 212100529 /nfs/dbraw/zinc/10/05/29/212100529.db2.gz RQABZSQHRARTFJ-UHFFFAOYSA-N 0 0 382.891 3.425 50 30 GGEARN C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1O ZINC000000981830 212100573 /nfs/dbraw/zinc/10/05/73/212100573.db2.gz MNPVVKHJDKXJRU-KBVGCWLLSA-N 0 0 391.445 3.117 50 30 GGEARN C=CCOc1ccc(C(=O)N(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000016741769 212100229 /nfs/dbraw/zinc/10/02/29/212100229.db2.gz VIHPUIMQHNUKIZ-FQEVSTJZSA-N 0 0 399.512 3.389 50 30 GGEARN C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1 ZINC000001156148 212100048 /nfs/dbraw/zinc/10/00/48/212100048.db2.gz YQECQPXFLFWMOS-UHFFFAOYSA-N 0 0 381.417 3.409 50 30 GGEARN C=C(C)Cn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000870366 212100085 /nfs/dbraw/zinc/10/00/85/212100085.db2.gz VWHKMIMNGUMZLO-UHFFFAOYSA-N 0 0 394.518 3.151 50 30 GGEARN C=CCn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1cccnc1 ZINC000008471396 212095875 /nfs/dbraw/zinc/09/58/75/212095875.db2.gz APBBEPULKLRAOC-UHFFFAOYSA-N 0 0 383.452 3.074 50 30 GGEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Cl)ccc21 ZINC000006658763 212083200 /nfs/dbraw/zinc/08/32/00/212083200.db2.gz VLYLGNJPZPHKMH-LJQANCHMSA-N 0 0 386.791 3.241 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccccc1F ZINC000004519838 212079497 /nfs/dbraw/zinc/07/94/97/212079497.db2.gz JOKHKORXIFUPMU-UHFFFAOYSA-N 0 0 390.469 3.161 50 30 GGEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc21 ZINC000005307865 212081897 /nfs/dbraw/zinc/08/18/97/212081897.db2.gz AWKMZYPIZNFTQX-IBGZPJMESA-N 0 0 386.791 3.241 50 30 GGEARN C=CCn1c(N)c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000005253056 212081395 /nfs/dbraw/zinc/08/13/95/212081395.db2.gz IFTZFFCMSATBNG-UHFFFAOYSA-N 0 0 382.420 3.325 50 30 GGEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc21 ZINC000005307863 212081416 /nfs/dbraw/zinc/08/14/16/212081416.db2.gz AWKMZYPIZNFTQX-LJQANCHMSA-N 0 0 386.791 3.241 50 30 GGEARN C#CCN1C(=O)S/C(=C\c2cc(OC)c(OC)cc2Br)C1=O ZINC000006421463 212080997 /nfs/dbraw/zinc/08/09/97/212080997.db2.gz FOUFOMWYJLGYCH-QPEQYQDCSA-N 0 0 382.235 3.136 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000005483391 212081123 /nfs/dbraw/zinc/08/11/23/212081123.db2.gz XBRJNOXTKFRHGG-UHFFFAOYSA-N 0 0 394.387 3.482 50 30 GGEARN C#CCOc1ccc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OCC ZINC000003667769 212078501 /nfs/dbraw/zinc/07/85/01/212078501.db2.gz GNKXNENPLAFTQY-LGMDPLHJSA-N 0 0 384.501 3.488 50 30 GGEARN C#CCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 ZINC000004033561 212077747 /nfs/dbraw/zinc/07/77/47/212077747.db2.gz MNTAQNZNNOHQQP-OAHLLOKOSA-N 0 0 375.428 3.207 50 30 GGEARN Cc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1 ZINC000002194068 220508086 /nfs/dbraw/zinc/50/80/86/220508086.db2.gz FGAWOKMZIXLAKK-GOSISDBHSA-N 0 0 386.455 3.216 50 30 GGEARN CCCN(CCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)O[C@H](C)COC ZINC000002326499 220521421 /nfs/dbraw/zinc/52/14/21/220521421.db2.gz GFNAPRNKVNGSSL-CVEARBPZSA-N 0 0 384.480 3.441 50 30 GGEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccs2)c1=O ZINC000002407526 220532239 /nfs/dbraw/zinc/53/22/39/220532239.db2.gz KIYWLUMQNGETOT-SSDVNMTOSA-N 0 0 386.440 3.424 50 30 GGEARN CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 ZINC000002521699 220540874 /nfs/dbraw/zinc/54/08/74/220540874.db2.gz QOMGYUBPSJVFCL-LPYMAVHISA-N 0 0 379.489 3.366 50 30 GGEARN COc1cc(C#N)c(Br)cc1OCC(=O)NCCc1ccccc1 ZINC000002765999 220562089 /nfs/dbraw/zinc/56/20/89/220562089.db2.gz QUYCDVVHKZZPSS-UHFFFAOYSA-N 0 0 389.249 3.067 50 30 GGEARN Cc1nn(C)cc1[C@@H]1C(C(=O)c2cccs2)C(C(F)(F)F)=Nc2ncnn21 ZINC000002806377 220570572 /nfs/dbraw/zinc/57/05/72/220570572.db2.gz HXVVLROIGHEFFP-GFCCVEGCSA-N 0 0 394.382 3.096 50 30 GGEARN C=CCN(c1ccc(C(=O)NCCSC2CCCCC2)cc1)S(C)(=O)=O ZINC000002876749 220579702 /nfs/dbraw/zinc/57/97/02/220579702.db2.gz VRBCIQPTKGNSEK-UHFFFAOYSA-N 0 0 396.578 3.434 50 30 GGEARN C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1 ZINC000002998823 220594918 /nfs/dbraw/zinc/59/49/18/220594918.db2.gz LGIBQWYCMHODPM-PTNGSMBKSA-N 0 0 375.222 3.115 50 30 GGEARN O=[N+]([O-])c1ccc([C@@H]2C[C@H](C(Cl)(Cl)Cl)OS(=O)(=O)O2)cc1 ZINC000003154968 220606707 /nfs/dbraw/zinc/60/67/07/220606707.db2.gz PJXNJUSJPRZPOY-DTWKUNHWSA-N 0 0 376.601 3.056 50 30 GGEARN O=[N+]([O-])c1ccc([C@H]2C[C@@H](C(Cl)(Cl)Cl)OS(=O)(=O)O2)cc1 ZINC000003154965 220606837 /nfs/dbraw/zinc/60/68/37/220606837.db2.gz PJXNJUSJPRZPOY-BDAKNGLRSA-N 0 0 376.601 3.056 50 30 GGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(OC)cc3)sc2C1 ZINC000004280347 220700370 /nfs/dbraw/zinc/70/03/70/220700370.db2.gz KMEZFZZWJASBDP-UHFFFAOYSA-N 0 0 385.445 3.395 50 30 GGEARN Oc1ccc(Br)cc1CN=Nc1nn2cnnc2c2ccccc21 ZINC000004279457 220700394 /nfs/dbraw/zinc/70/03/94/220700394.db2.gz HNIDENAKUXLHHR-QGMBQPNBSA-N 0 0 383.209 3.192 50 30 GGEARN N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(F)cc2)sc2c1CCCCC2 ZINC000004496414 220722239 /nfs/dbraw/zinc/72/22/39/220722239.db2.gz QQXVJSDULNDXEN-UHFFFAOYSA-N 0 0 392.477 3.440 50 30 GGEARN CS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)c1 ZINC000004517864 220724410 /nfs/dbraw/zinc/72/44/10/220724410.db2.gz QUWDBPUQZDMIBE-UHFFFAOYSA-N 0 0 383.454 3.338 50 30 GGEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccn1 ZINC000004629610 220740322 /nfs/dbraw/zinc/74/03/22/220740322.db2.gz CFYQHNQNEDNGFQ-LJQANCHMSA-N 0 0 380.444 3.475 50 30 GGEARN Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(C#N)cc4F)cc3)nn12 ZINC000004776882 220764611 /nfs/dbraw/zinc/76/46/11/220764611.db2.gz DWZFJWLYHOGBKY-UHFFFAOYSA-N 0 0 378.392 3.424 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Br)c1)CC(=O)N2 ZINC000004944230 220797903 /nfs/dbraw/zinc/79/79/03/220797903.db2.gz BBAOKJJOIQTAMS-LLVKDONJSA-N 0 0 392.278 3.285 50 30 GGEARN C=CCn1c(SCC(=O)Nc2cccc(O)c2)nc2sc(C)cc2c1=O ZINC000005017294 220811440 /nfs/dbraw/zinc/81/14/40/220811440.db2.gz DAEFZKWTVYFITG-UHFFFAOYSA-N 0 0 387.486 3.389 50 30 GGEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1O ZINC000004987421 220806906 /nfs/dbraw/zinc/80/69/06/220806906.db2.gz AVKZXMJBVOUXAF-GOEBONIOSA-N 0 0 393.439 3.414 50 30 GGEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005138672 220834176 /nfs/dbraw/zinc/83/41/76/220834176.db2.gz LHHZZZKKVOOWEN-PDXPXHEVSA-N 0 0 393.317 3.005 50 30 GGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CS(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000005190274 220840781 /nfs/dbraw/zinc/84/07/81/220840781.db2.gz CCUKDGHFNXHKNL-LLVKDONJSA-N 0 0 392.477 3.296 50 30 GGEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)cc1O ZINC000005323216 220857602 /nfs/dbraw/zinc/85/76/02/220857602.db2.gz QTDRNANYOMRBSR-VFNWGFHPSA-N 0 0 388.427 3.408 50 30 GGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1C ZINC000005488284 220876088 /nfs/dbraw/zinc/87/60/88/220876088.db2.gz TXKOMLCMGVWBOR-IAOFPLEJSA-N 0 0 386.926 3.050 50 30 GGEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)cc1OC ZINC000005427782 220868089 /nfs/dbraw/zinc/86/80/89/220868089.db2.gz QQAUDNVQAPKJPT-XCLFUZPHSA-N 0 0 392.415 3.304 50 30 GGEARN CCOC(=O)CN1C(=S)N=C(Nc2ccccc2C)[C@]12CCOC(C)(C)C2 ZINC000006463461 220936122 /nfs/dbraw/zinc/93/61/22/220936122.db2.gz JKVFNRSDEHRFRI-HXUWFJFHSA-N 0 0 389.521 3.106 50 30 GGEARN O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000008771866 221058092 /nfs/dbraw/zinc/05/80/92/221058092.db2.gz UJYLXXLXFUMFSA-WMLDXEAASA-N 0 0 378.403 3.301 50 30 GGEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCOCC4)o3)o2)cc1 ZINC000008844526 221060330 /nfs/dbraw/zinc/06/03/30/221060330.db2.gz JLFMNDCUMUQSFY-UHFFFAOYSA-N 0 0 381.388 3.230 50 30 GGEARN Cn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000008882612 221062830 /nfs/dbraw/zinc/06/28/30/221062830.db2.gz KOANITMBIIOHIA-UHFFFAOYSA-N 0 0 378.413 3.057 50 30 GGEARN CCOC(=O)N1C[C@H](C)C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]1C ZINC000008663701 221048992 /nfs/dbraw/zinc/04/89/92/221048992.db2.gz UHQXUOPXEWVVTK-LVOBAJNXSA-N 0 0 379.373 3.158 50 30 GGEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C/c3ccccc3)S2)cc1 ZINC000009088321 221069882 /nfs/dbraw/zinc/06/98/82/221069882.db2.gz FODQQLQNIDUHKA-VYVDHXHBSA-N 0 0 396.472 3.036 50 30 GGEARN Cc1ccccc1-n1c(N)c(C#N)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc21 ZINC000009144770 221071709 /nfs/dbraw/zinc/07/17/09/221071709.db2.gz VNJVZHBIBIZUDU-UHFFFAOYSA-N 0 0 389.331 3.152 50 30 GGEARN COc1ccc(Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1 ZINC000009328173 221078145 /nfs/dbraw/zinc/07/81/45/221078145.db2.gz DAWNYSCKTGERQM-UHFFFAOYSA-N 0 0 378.457 3.261 50 30 GGEARN C=CCn1nnc(NC(=O)c2cc3ccccc3c(Br)c2OC)n1 ZINC000010010784 221095561 /nfs/dbraw/zinc/09/55/61/221095561.db2.gz KAFCDFLMAYORFH-UHFFFAOYSA-N 0 0 388.225 3.036 50 30 GGEARN N#Cc1cccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)c1 ZINC000011999239 221142066 /nfs/dbraw/zinc/14/20/66/221142066.db2.gz DOXOUHIGXXWWHS-UHFFFAOYSA-N 0 0 389.864 3.394 50 30 GGEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1 ZINC000012421003 221191718 /nfs/dbraw/zinc/19/17/18/221191718.db2.gz DQZXCHYIXVGDIX-UHFFFAOYSA-N 0 0 396.472 3.100 50 30 GGEARN N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000012418222 221189711 /nfs/dbraw/zinc/18/97/11/221189711.db2.gz PVHKJUKRMYDKJQ-UHFFFAOYSA-N 0 0 376.391 3.315 50 30 GGEARN COc1cc([C@H]2C3C(=O)c4ccccc4C3=NC(=S)N2C)cc(OC)c1OC ZINC000012949860 221250226 /nfs/dbraw/zinc/25/02/26/221250226.db2.gz INTJRXBMPAHYKL-SFHVURJKSA-N 0 0 396.468 3.181 50 30 GGEARN COC(=O)C(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000013125539 221261400 /nfs/dbraw/zinc/26/14/00/221261400.db2.gz ISFZIIOXPDOTQF-LDADJPATSA-N 0 0 391.493 3.127 50 30 GGEARN CCOC(=O)[C@]1(C)C(=NNc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1 ZINC000013120054 221261538 /nfs/dbraw/zinc/26/15/38/221261538.db2.gz SNJFPRTZCVKAJF-MCIDSYJDSA-N 0 0 399.834 3.046 50 30 GGEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccnc2)no1 ZINC000013206749 221262713 /nfs/dbraw/zinc/26/27/13/221262713.db2.gz UMNYHZQIEBZCBN-SFHVURJKSA-N 0 0 375.384 3.469 50 30 GGEARN Cc1cc(C)c(C#N)c(SCCC(=O)OCC(=O)c2ccc3c(c2)OCO3)n1 ZINC000013579595 221274928 /nfs/dbraw/zinc/27/49/28/221274928.db2.gz QBLVXXJQGFGWFK-UHFFFAOYSA-N 0 0 398.440 3.207 50 30 GGEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COc2ccc3c(c2)OCO3)c1C#N ZINC000013655058 221279375 /nfs/dbraw/zinc/27/93/75/221279375.db2.gz ILHNGSVKXLCVQK-UHFFFAOYSA-N 0 0 393.399 3.364 50 30 GGEARN COc1ccc(N2CSc3nc(-c4cccs4)c(C#N)c(=O)n3C2)cc1 ZINC000013692947 221281545 /nfs/dbraw/zinc/28/15/45/221281545.db2.gz DUQGKDRQZPFCOA-UHFFFAOYSA-N 0 0 382.470 3.379 50 30 GGEARN COc1ccccc1NC(=O)COc1nc(C)c2c(c1C#N)CC(C)(C)OC2 ZINC000013736190 221285925 /nfs/dbraw/zinc/28/59/25/221285925.db2.gz DFDSDEHIHXSNAM-UHFFFAOYSA-N 0 0 381.432 3.139 50 30 GGEARN CCCC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013756121 221286817 /nfs/dbraw/zinc/28/68/17/221286817.db2.gz LXHWZQVTNOVYEB-UHFFFAOYSA-N 0 0 384.524 3.377 50 30 GGEARN CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000013989623 221294725 /nfs/dbraw/zinc/29/47/25/221294725.db2.gz CPHZJLNTOPIMMU-SNVBAGLBSA-N 0 0 375.523 3.395 50 30 GGEARN CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C(C)C)=C(Cl)C1=O ZINC000016115662 221357640 /nfs/dbraw/zinc/35/76/40/221357640.db2.gz SXBOZPXVTYBWHZ-QGOAFFKASA-N 0 0 382.825 3.402 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000017146922 221380173 /nfs/dbraw/zinc/38/01/73/221380173.db2.gz QZINGAHGYZSLEP-IBGZPJMESA-N 0 0 399.418 3.367 50 30 GGEARN Cc1c(C#N)c(NC(=O)c2cc3cc(Cl)ccc3oc2=O)sc1C(N)=O ZINC000017079174 221377832 /nfs/dbraw/zinc/37/78/32/221377832.db2.gz QRJQXOLAZJPDDM-UHFFFAOYSA-N 0 0 387.804 3.039 50 30 GGEARN COc1ccc(OC)c(NC(=NC(=O)c2ccco2)Nc2nc(C)cc(C)n2)c1 ZINC000018116972 221387642 /nfs/dbraw/zinc/38/76/42/221387642.db2.gz JHSZHPVVALXZIG-UHFFFAOYSA-N 0 0 395.419 3.424 50 30 GGEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)ccc1O ZINC000018197625 221389718 /nfs/dbraw/zinc/38/97/18/221389718.db2.gz RCIXLYFJZGXGKD-HXPMCKFVSA-N 0 0 394.456 3.470 50 30 GGEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)ccc1O ZINC000018197622 221389753 /nfs/dbraw/zinc/38/97/53/221389753.db2.gz RCIXLYFJZGXGKD-CWTRNNRKSA-N 0 0 394.456 3.470 50 30 GGEARN Nc1nc2n(n1)[C@@H](c1cccc(F)c1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200618 221389958 /nfs/dbraw/zinc/38/99/58/221389958.db2.gz YHBZDJJXOOEOFL-GTNSWQLSSA-N 0 0 381.436 3.477 50 30 GGEARN CC1(C)CC(=O)C2C(=Nc3nc(N)nn3[C@@H]2c2ccccc2Br)C1 ZINC000018200681 221390060 /nfs/dbraw/zinc/39/00/60/221390060.db2.gz UBRHBOPMSHVRJL-CQSZACIVSA-N 0 0 388.269 3.281 50 30 GGEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1O ZINC000018197631 221390097 /nfs/dbraw/zinc/39/00/97/221390097.db2.gz IZKIHKBXYDNUHE-BLVKFPJESA-N 0 0 394.456 3.470 50 30 GGEARN COc1ccccc1[C@H]1NC(=O)C(O)=C1C(=O)c1ccc(Br)cc1 ZINC000018208673 221390199 /nfs/dbraw/zinc/39/01/99/221390199.db2.gz KOGMYONDNVSRMM-OAHLLOKOSA-N 0 0 388.217 3.324 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccco3)C2)cc1OC ZINC000018218039 221390264 /nfs/dbraw/zinc/39/02/64/221390264.db2.gz LNHZWBGOBBBYFG-XCLFUZPHSA-N 0 0 392.415 3.304 50 30 GGEARN Nc1nc2n(n1)[C@H](c1ccnc3ccccc31)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200645 221390599 /nfs/dbraw/zinc/39/05/99/221390599.db2.gz RZLKXUXEVZIJJP-MPBGBICISA-N 0 0 398.426 3.417 50 30 GGEARN CC/N=C1\S/C(=C\c2ccc(I)o2)C(=O)N1CC ZINC000018255049 221391124 /nfs/dbraw/zinc/39/11/24/221391124.db2.gz SVUFEZWXVZLMOV-IXRMMZTMSA-N 0 0 376.219 3.196 50 30 GGEARN N#Cc1c(SCC(=O)NCc2ccco2)nc(N2CCCC2)c2c1CCCC2 ZINC000020573276 221500372 /nfs/dbraw/zinc/50/03/72/221500372.db2.gz SYKJZRGNLMMASR-UHFFFAOYSA-N 0 0 396.516 3.434 50 30 GGEARN COc1cc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(C)c(C)c3)S2)ccc1O ZINC000006054342 533481032 /nfs/dbraw/zinc/48/10/32/533481032.db2.gz QIBMAWWDTVAYOD-NIQDBXHUSA-N 0 0 383.473 3.182 50 30 GGEARN N#Cc1cccnc1N1CCC(Nc2nccc(CCC(F)(F)F)n2)CC1 ZINC000071757013 136166196 /nfs/dbraw/zinc/16/61/96/136166196.db2.gz LTXXWCDWUTUIIP-UHFFFAOYSA-N 0 0 376.386 3.319 50 30 GGEARN Cc1ccc(C#N)c(N2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)n1 ZINC000072472995 136171116 /nfs/dbraw/zinc/17/11/16/136171116.db2.gz XJZPFSOESGHRIJ-JOCHJYFZSA-N 0 0 375.476 3.066 50 30 GGEARN CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1 ZINC000080345670 136173305 /nfs/dbraw/zinc/17/33/05/136173305.db2.gz GIFYXEOCSAZZGJ-UHFFFAOYSA-N 0 0 389.463 3.277 50 30 GGEARN Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)n1 ZINC000091351195 136176272 /nfs/dbraw/zinc/17/62/72/136176272.db2.gz MBSSMPWPCAFEOT-UHFFFAOYSA-N 0 0 375.476 3.066 50 30 GGEARN N#Cc1cccnc1N1CCC(NC(=O)c2ccc3cccc(F)c3n2)CC1 ZINC000091780273 136177126 /nfs/dbraw/zinc/17/71/26/136177126.db2.gz ITPORSYXUBLSHI-UHFFFAOYSA-N 0 0 375.407 3.039 50 30 GGEARN Cc1cc(N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)nc(C)c1C#N ZINC000092099251 136177613 /nfs/dbraw/zinc/17/76/13/136177613.db2.gz NDUXQWQELDANDF-UHFFFAOYSA-N 0 0 389.503 3.374 50 30 GGEARN C[C@@H]1Cc2cc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)ccc2O1 ZINC000095502195 136180035 /nfs/dbraw/zinc/18/00/35/136180035.db2.gz XVJGBMRQTMFYPN-CQSZACIVSA-N 0 0 377.448 3.067 50 30 GGEARN CC1(C)C[C@@]1(C(=O)N1CCN(c2ncccc2C#N)CC1)c1ccccc1F ZINC000215325658 136202916 /nfs/dbraw/zinc/20/29/16/136202916.db2.gz SHQYXIFOWLZCRM-QFIPXVFZSA-N 0 0 378.451 3.109 50 30 GGEARN COc1ccc(C2(CNC(=O)C(=O)Nc3ccccc3C#N)CCCC2)cc1 ZINC000021691432 221537772 /nfs/dbraw/zinc/53/77/72/221537772.db2.gz YEXXJWLGMLTSMU-UHFFFAOYSA-N 0 0 377.444 3.134 50 30 GGEARN CCCC(=O)N1CCN(c2oc(/C=C/c3ccccc3OC)nc2C#N)CC1 ZINC000021799711 221541659 /nfs/dbraw/zinc/54/16/59/221541659.db2.gz BOAJBXXYCDCJPW-MDZDMXLPSA-N 0 0 380.448 3.174 50 30 GGEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C#N)cnn32)c(OC)c1 ZINC000044920054 221957797 /nfs/dbraw/zinc/95/77/97/221957797.db2.gz ZOQXPTHCTNJLNF-LJQANCHMSA-N 0 0 378.432 3.430 50 30 GGEARN N#Cc1c[nH]c2c1cccc2C(=O)N1CCN(CCc2ccc(F)cc2)CC1 ZINC000056898757 222026503 /nfs/dbraw/zinc/02/65/03/222026503.db2.gz AQRLDDAFYYAIJP-UHFFFAOYSA-N 0 0 376.435 3.179 50 30 investigational GGEARN N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc3c(c2)CCC3)c1=O ZINC000049006193 221993696 /nfs/dbraw/zinc/99/36/96/221993696.db2.gz XTWAUZZAYFBQCT-UHFFFAOYSA-N 0 0 388.402 3.048 50 30 GGEARN CCc1noc(-c2cc(=O)n(CC(=O)Nc3cccc(C#N)c3)c3ccccc23)n1 ZINC000049401270 221997975 /nfs/dbraw/zinc/99/79/75/221997975.db2.gz MIHDXXDTVGMQCH-UHFFFAOYSA-N 0 0 399.410 3.124 50 30 GGEARN COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000061958045 222064656 /nfs/dbraw/zinc/06/46/56/222064656.db2.gz XTZWMAPAKWTAHT-UFIXSJTLSA-N 0 0 387.436 3.424 50 30 GGEARN COc1ccc(-c2cc3c(=O)n(Cc4cccc(C#N)c4)ccn3n2)cc1OC ZINC000067260811 222142760 /nfs/dbraw/zinc/14/27/60/222142760.db2.gz NAXCISKYZAUPIA-UHFFFAOYSA-N 0 0 386.411 3.100 50 30 GGEARN COc1cccc2cc(C(=O)Nc3ccc(F)c(F)c3)/c(=N/OC(C)=O)oc21 ZINC000067350811 222147140 /nfs/dbraw/zinc/14/71/40/222147140.db2.gz NXEYZTZASIXPSJ-NMWGTECJSA-N 0 0 388.326 3.351 50 30 GGEARN N#Cc1c(N)nc2c(c1-c1ccccc1OCCN1CCOCC1)CCCCC2 ZINC000067675210 222154135 /nfs/dbraw/zinc/15/41/35/222154135.db2.gz FKASOOJAKLBFOL-UHFFFAOYSA-N 0 0 392.503 3.182 50 30 GGEARN Cc1nn(C)cc1-c1cc(-c2cnc(N3CCCCC3)nc2C)nc(N)c1C#N ZINC000071753518 222192748 /nfs/dbraw/zinc/19/27/48/222192748.db2.gz OEMYHDAOXSYXSD-UHFFFAOYSA-N 0 0 388.479 3.000 50 30 GGEARN COc1ccc(OC)c([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c1 ZINC000085409039 222323287 /nfs/dbraw/zinc/32/32/87/222323287.db2.gz VCECBJIONXVWGO-KRWDZBQOSA-N 0 0 390.399 3.126 50 30 GGEARN N#Cc1ccc(-n2nc([C@H]3CCOC3)nc2CCc2n[nH]c3c2CCCC3)cc1 ZINC000096137652 222385515 /nfs/dbraw/zinc/38/55/15/222385515.db2.gz RRNUNLLOLDLWCL-INIZCTEOSA-N 0 0 388.475 3.030 50 30 GGEARN N#Cc1ccc(C(=O)N2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)CC2)cc1 ZINC000098211797 222453700 /nfs/dbraw/zinc/45/37/00/222453700.db2.gz ZXFYDXBKBDLOTI-UHFFFAOYSA-N 0 0 375.407 3.050 50 30 GGEARN CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100895775 222465369 /nfs/dbraw/zinc/46/53/69/222465369.db2.gz KIQOFEKCWWPQFM-XVZOTVTFSA-N 0 0 376.459 3.269 50 30 GGEARN COC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@H]2c1ccccc1OC ZINC000049551305 534312200 /nfs/dbraw/zinc/31/22/00/534312200.db2.gz ZBMIKSDTPUWYAG-GOSISDBHSA-N 0 0 381.432 3.336 50 30 GGEARN Brc1ccc(OCCOc2ccccc2)c(/C=N/n2cnnc2)c1 ZINC000002958594 518213671 /nfs/dbraw/zinc/21/36/71/518213671.db2.gz QCUHWKHFBYJSQY-SRZZPIQSSA-N 0 0 387.237 3.381 50 30 GGEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2cccc(F)c2)c2ccccc21 ZINC000020733466 518265722 /nfs/dbraw/zinc/26/57/22/518265722.db2.gz RBEZKLACUVWXOU-QFIPXVFZSA-N 0 0 386.386 3.269 50 30 GGEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2cccc(F)c2)c2ccccc21 ZINC000020733470 518266879 /nfs/dbraw/zinc/26/68/79/518266879.db2.gz RBEZKLACUVWXOU-JOCHJYFZSA-N 0 0 386.386 3.269 50 30 GGEARN C#CCOc1cc([C@@H]2CC(=O)Nc3nc(N4CCOCC4)sc32)ccc1OC ZINC000036360862 518319731 /nfs/dbraw/zinc/31/97/31/518319731.db2.gz AMFYOEYNJOWHIL-AWEZNQCLSA-N 0 0 399.472 3.124 50 30 GGEARN C#CCSc1nnc(NC(=O)CSc2nc3cc(C)ccc3[nH]2)s1 ZINC000035655344 518339430 /nfs/dbraw/zinc/33/94/30/518339430.db2.gz SMWPXMJNYZSMRI-UHFFFAOYSA-N 0 0 375.504 3.179 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)[C@H]1COc2ccccc2O1 ZINC000100910429 518341082 /nfs/dbraw/zinc/34/10/82/518341082.db2.gz LDJHHHGNQBUVRE-KTVWJZFRSA-N 0 0 394.452 3.002 50 30 GGEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)[C@@H]1COc2ccccc2O1 ZINC000100910435 518341342 /nfs/dbraw/zinc/34/13/42/518341342.db2.gz SGXNYUNFVSQFGA-AYAKEVCGSA-N 0 0 384.844 3.257 50 30 GGEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccccc1S(C)(=O)=O ZINC000101041708 518342624 /nfs/dbraw/zinc/34/26/24/518342624.db2.gz QRTILXGXMAPOHN-MRCUWXFGSA-N 0 0 398.509 3.097 50 30 GGEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100909849 518342800 /nfs/dbraw/zinc/34/28/00/518342800.db2.gz JWKGXFAPMHGNAB-VXPUYCOJSA-N 0 0 381.413 3.384 50 30 GGEARN C#CCn1c2ccc(OC)cc2s/c1=N\C(=O)c1cc(OC)cc(OC)c1 ZINC000100875889 518343391 /nfs/dbraw/zinc/34/33/91/518343391.db2.gz BYWJPHMDIYMNPY-MRCUWXFGSA-N 0 0 382.441 3.103 50 30 GGEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccc(OC)cc1 ZINC000100875808 518343581 /nfs/dbraw/zinc/34/35/81/518343581.db2.gz WOAFRXQSFDMXTP-XDOYNYLZSA-N 0 0 379.441 3.044 50 30 GGEARN CC(=O)c1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1 ZINC000013573316 518344126 /nfs/dbraw/zinc/34/41/26/518344126.db2.gz ULJRRTVDCHNDCM-QGZVFWFLSA-N 0 0 392.440 3.013 50 30 GGEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2cccnc2)cc1 ZINC000017080582 518450874 /nfs/dbraw/zinc/45/08/74/518450874.db2.gz GXWNQHHEFKVMCK-HAHDFKILSA-N 0 0 394.456 3.036 50 30 GGEARN C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cc(O)cc(O)c1 ZINC000017076742 518451730 /nfs/dbraw/zinc/45/17/30/518451730.db2.gz ITFSWFQENSTHOH-IUXPMGMMSA-N 0 0 375.233 3.107 50 30 GGEARN CC(=[NH+]CCCn1ccnc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100593853 518456868 /nfs/dbraw/zinc/45/68/68/518456868.db2.gz JIOVSFSCBTULNK-FYJGNVAPSA-N 0 0 380.477 3.180 50 30 GGEARN CC(=[NH+]CCO)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000096316595 518457760 /nfs/dbraw/zinc/45/77/60/518457760.db2.gz YTFXOQZTBUFMHP-FYJGNVAPSA-N 0 0 378.457 3.244 50 30 GGEARN C/C(=N\OCc1nc2c3cnn(-c4ccccc4)c3ncn2n1)c1ccccc1 ZINC000033733012 518471929 /nfs/dbraw/zinc/47/19/29/518471929.db2.gz IYYHASOMMRTUIQ-CVKSISIWSA-N 0 0 383.415 3.404 50 30 GGEARN C=C(C)CN(CC)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1 ZINC000055224935 518596932 /nfs/dbraw/zinc/59/69/32/518596932.db2.gz SACMJXXUMBITSW-UHFFFAOYSA-N 0 0 386.471 3.174 50 30 GGEARN C=C(C)CN(CC)C(=O)c1cn(CC(C)C)cc(C(=O)NC2CCCC2)c1=O ZINC000014995899 518597620 /nfs/dbraw/zinc/59/76/20/518597620.db2.gz PDZPFJUZYUKYIS-UHFFFAOYSA-N 0 0 387.524 3.215 50 30 GGEARN C=C(C)CN(CC)C(=O)c1cn(Cc2ccco2)cc(C(=O)NCCCC)c1=O ZINC000299790019 518598234 /nfs/dbraw/zinc/59/82/34/518598234.db2.gz AKDNVTMUVXHPFR-UHFFFAOYSA-N 0 0 399.491 3.058 50 30 GGEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cccc(C)c3C)CC2)C1=O ZINC000014878962 518602431 /nfs/dbraw/zinc/60/24/31/518602431.db2.gz RFSNRGNEBWCWNE-HSZRJFAPSA-N 0 0 397.519 3.432 50 30 GGEARN C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(Br)ccc32)CC1 ZINC000020721702 518605558 /nfs/dbraw/zinc/60/55/58/518605558.db2.gz YEJRUPNKHSVCLE-KRWDZBQOSA-N 0 0 392.297 3.250 50 30 GGEARN C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)C(C)C)cc32)CC1 ZINC000036357042 518606418 /nfs/dbraw/zinc/60/64/18/518606418.db2.gz FMUSRWZWTUQGOV-FQEVSTJZSA-N 0 0 398.507 3.082 50 30 GGEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)[C@H]1CC(Cc2cccc(Cl)c2)=NO1 ZINC000011997032 518688814 /nfs/dbraw/zinc/68/88/14/518688814.db2.gz NBAALZIAINMWFC-RDTXWAMCSA-N 0 0 376.884 3.415 50 30 GGEARN C=CCC1(CC=C)CCCN1C(=O)c1cn(C[C@H]2COc3ccccc3O2)nn1 ZINC000014959390 518690927 /nfs/dbraw/zinc/69/09/27/518690927.db2.gz YTTOHEVOUJAPAP-KRWDZBQOSA-N 0 0 394.475 3.245 50 30 GGEARN C=CCN(CC=C)C(=O)/C(=C\c1ccc(OC)c(OC)c1)n1ccccc1=O ZINC000019823047 518760110 /nfs/dbraw/zinc/76/01/10/518760110.db2.gz CDSILTCWGIBKIK-OBGWFSINSA-N 0 0 380.444 3.064 50 30 GGEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1 ZINC000001004071 518773336 /nfs/dbraw/zinc/77/33/36/518773336.db2.gz VXDUCEJVUZEXMA-UHFFFAOYSA-N 0 0 386.473 3.067 50 30 GGEARN C=CCN(Cc1nc(-c2ccc(OC)c(C)c2)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000020907854 518797940 /nfs/dbraw/zinc/79/79/40/518797940.db2.gz NWCPQNGOLZXCKP-KRWDZBQOSA-N 0 0 390.505 3.142 50 30 GGEARN C=CCN(Cc1nc(-c2ccccc2OCC)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000023214200 518798675 /nfs/dbraw/zinc/79/86/75/518798675.db2.gz KFOWUQZWHLOQPC-INIZCTEOSA-N 0 0 390.505 3.224 50 30 GGEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1ccc(OC)cc1 ZINC000013957875 518799639 /nfs/dbraw/zinc/79/96/39/518799639.db2.gz IOWMKSALKTXPAZ-UHFFFAOYSA-N 0 0 399.472 3.431 50 30 GGEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101231757 518834185 /nfs/dbraw/zinc/83/41/85/518834185.db2.gz CXJFYUOWGJDXTM-WOOAAIBNSA-N 0 0 379.412 3.312 50 30 GGEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC ZINC000018067160 518836290 /nfs/dbraw/zinc/83/62/90/518836290.db2.gz SCQZZCUDTFRCHW-LJQANCHMSA-N 0 0 379.412 3.468 50 30 GGEARN C=CCN1C(=O)[C@@](NC(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000019938945 518843627 /nfs/dbraw/zinc/84/36/27/518843627.db2.gz BGWFSVYUQJVLCI-LJQANCHMSA-N 0 0 387.361 3.150 50 30 GGEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2)c2cccc(C)c21 ZINC000032105961 518844783 /nfs/dbraw/zinc/84/47/83/518844783.db2.gz BUIKTXGJGKKLRO-QHCPKHFHSA-N 0 0 384.439 3.342 50 30 GGEARN C=CCN1C(=O)[C@@](NC(=O)c2cccs2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020648632 518844875 /nfs/dbraw/zinc/84/48/75/518844875.db2.gz OAIICKIVXXVZBV-QGZVFWFLSA-N 0 0 393.390 3.212 50 30 GGEARN C=CCN1c2cc(NC(=O)c3cc(=O)c4cc(C)ccc4o3)ccc2OCC1=O ZINC000032593371 518874814 /nfs/dbraw/zinc/87/48/14/518874814.db2.gz JSXNLRPSXRSQOC-UHFFFAOYSA-N 0 0 390.395 3.265 50 30 GGEARN C=CCNC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003004012 518886907 /nfs/dbraw/zinc/88/69/07/518886907.db2.gz AOFLFMNUBFHKKS-UHFFFAOYSA-N 0 0 392.908 3.142 50 30 GGEARN C=CCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 ZINC000004995886 518887382 /nfs/dbraw/zinc/88/73/82/518887382.db2.gz YSDDLYVAGZTXTC-UHFFFAOYSA-N 0 0 398.406 3.203 50 30 GGEARN C=CCNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 ZINC000002958205 518889087 /nfs/dbraw/zinc/88/90/87/518889087.db2.gz KYEKTNFXUUBJJB-UHFFFAOYSA-N 0 0 378.881 3.146 50 30 GGEARN C=CCNC(=O)COc1cccc(-c2noc(-c3ccc(OCC)cc3)n2)c1 ZINC000033327419 518896596 /nfs/dbraw/zinc/89/65/96/518896596.db2.gz SIGXGAFRBILYPV-UHFFFAOYSA-N 0 0 379.416 3.483 50 30 GGEARN C=CCNC(=O)c1c(=O)cc(C)n(Cc2ccccn2)c1CCc1ccccc1 ZINC000015003604 518931382 /nfs/dbraw/zinc/93/13/82/518931382.db2.gz JFCMTHZPHOSZAD-UHFFFAOYSA-N 0 0 387.483 3.301 50 30 GGEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(O)c(OC)c1 ZINC000019833599 518972774 /nfs/dbraw/zinc/97/27/74/518972774.db2.gz XEKZRWYDHDEQER-UHFFFAOYSA-N 0 0 399.443 3.094 50 30 GGEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cc(Br)ccc1F ZINC000018101393 518974123 /nfs/dbraw/zinc/97/41/23/518974123.db2.gz IFCPSTOGZFPWSS-AWEZNQCLSA-N 0 0 393.216 3.198 50 30 GGEARN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O ZINC000012662977 518974840 /nfs/dbraw/zinc/97/48/40/518974840.db2.gz XCNKFVUHKMKCKT-ODLFYWEKSA-N 0 0 396.395 3.428 50 30 biogenic GGEARN C=CCOc1ccccc1CN(CC)C(=O)C1CCN(c2ncccn2)CC1 ZINC000055371051 519067464 /nfs/dbraw/zinc/06/74/64/519067464.db2.gz UTGINIPZAPFIIX-UHFFFAOYSA-N 0 0 380.492 3.307 50 30 GGEARN C=CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1 ZINC000004810408 519074674 /nfs/dbraw/zinc/07/46/74/519074674.db2.gz YOWFDTNNFXDUFA-FQEVSTJZSA-N 0 0 377.444 3.196 50 30 GGEARN C=CCS(=O)(=O)NCc1nc2ccccc2c(NCCCc2ccccc2)n1 ZINC000015006855 519075994 /nfs/dbraw/zinc/07/59/94/519075994.db2.gz QLHGGOKXNQCBKE-UHFFFAOYSA-N 0 0 396.516 3.280 50 30 GGEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C)C(C(=O)OC)=C(C)N2 ZINC000009569594 519081699 /nfs/dbraw/zinc/08/16/99/519081699.db2.gz NNTXLOPNOGHMEX-HNNXBMFYSA-N 0 0 383.473 3.361 50 30 GGEARN C=CCSc1ncc(S(=O)(=O)c2ccccc2)c(=O)n1-c1ccccc1 ZINC000080346046 519083058 /nfs/dbraw/zinc/08/30/58/519083058.db2.gz CPOHRUWNCGSNSP-UHFFFAOYSA-N 0 0 384.482 3.343 50 30 GGEARN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN1CCOCC1 ZINC000019808062 519120373 /nfs/dbraw/zinc/12/03/73/519120373.db2.gz PKUJFXATZUAPGM-UHFFFAOYSA-N 0 0 375.476 3.140 50 30 GGEARN C=CCc1cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)cc(OC)c1O ZINC000071419480 519122112 /nfs/dbraw/zinc/12/21/12/519122112.db2.gz MZSDACVCAHVGKX-UHFFFAOYSA-N 0 0 375.432 3.354 50 30 GGEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)N1CCc2ccccc2C1 ZINC000000641552 519161158 /nfs/dbraw/zinc/16/11/58/519161158.db2.gz UFLSJHIMQGXCSZ-UHFFFAOYSA-N 0 0 391.496 3.260 50 30 GGEARN C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccccn1 ZINC000002742283 519183381 /nfs/dbraw/zinc/18/33/81/519183381.db2.gz JBZKZUHEJOGBKG-UHFFFAOYSA-N 0 0 380.477 3.202 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccccn1 ZINC000017080390 519213756 /nfs/dbraw/zinc/21/37/56/519213756.db2.gz XBARBNAXMNIABW-UHFFFAOYSA-N 0 0 393.472 3.460 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nccs2)nc2sc(C)cc2c1=O ZINC000002813905 519226953 /nfs/dbraw/zinc/22/69/53/519226953.db2.gz LMGKDBGPEMLWCF-UHFFFAOYSA-N 0 0 378.504 3.140 50 30 GGEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccoc1C ZINC000014063930 519227220 /nfs/dbraw/zinc/22/72/20/519227220.db2.gz CBNARAJVSSWFDW-UHFFFAOYSA-N 0 0 390.494 3.177 50 30 GGEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccnc1 ZINC000067194144 519246769 /nfs/dbraw/zinc/24/67/69/519246769.db2.gz RGUIYUOMUWBXLG-UHFFFAOYSA-N 0 0 376.445 3.055 50 30 GGEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccncc1 ZINC000004945549 519248787 /nfs/dbraw/zinc/24/87/87/519248787.db2.gz SCIFWNDVJCPKES-UHFFFAOYSA-N 0 0 376.445 3.055 50 30 GGEARN C=CCn1c2c(cccc2F)s/c1=N\C(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000101042166 519259958 /nfs/dbraw/zinc/25/99/58/519259958.db2.gz MNKPDUPMIOECTH-ZZEZOPTASA-N 0 0 390.461 3.173 50 30 GGEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)[C@H]1COc2ccccc2O1 ZINC000100909800 519259966 /nfs/dbraw/zinc/25/99/66/519259966.db2.gz PCHUXFVHFOCGPU-MODMUFLJSA-N 0 0 382.441 3.165 50 30 GGEARN C=CCn1ccc2c(OCC(=O)Nc3ccc(OC)c(OC)c3)cccc2c1=O ZINC000004584230 519283353 /nfs/dbraw/zinc/28/33/53/519283353.db2.gz DEFGPAHNHKSZFY-UHFFFAOYSA-N 0 0 394.427 3.222 50 30 GGEARN C=CCn1nc(C)c(C[NH+]2CCC(Oc3ccccc3OC)(C(=O)[O-])CC2)c1C ZINC000095510277 519292512 /nfs/dbraw/zinc/29/25/12/519292512.db2.gz ICDDNMXLRQTTFI-UHFFFAOYSA-N 0 0 399.491 3.193 50 30 GGEARN C=C[C@@]1(C)CC(=O)[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 ZINC000038337300 519299475 /nfs/dbraw/zinc/29/94/75/519299475.db2.gz ZKZMDXUDDJYAIB-HCTIHVIFSA-N 0 0 378.509 3.434 50 30 in-vitro GGEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=N)c1ccc([N+](=O)[O-])cc1 ZINC000013957747 519376912 /nfs/dbraw/zinc/37/69/12/519376912.db2.gz AAPQRAUDKOFJRR-UHFFFAOYSA-N 0 0 377.784 3.269 50 30 GGEARN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000101302500 519447937 /nfs/dbraw/zinc/44/79/37/519447937.db2.gz WOKHJGHJZFGSLS-WMEZAZGNSA-N 0 0 380.535 3.067 50 30 GGEARN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000101302512 519448506 /nfs/dbraw/zinc/44/85/06/519448506.db2.gz WOKHJGHJZFGSLS-SVQNHAPJSA-N 0 0 380.535 3.067 50 30 GGEARN CCCCCCCCCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C ZINC000097994418 520027321 /nfs/dbraw/zinc/02/73/21/520027321.db2.gz PEWKVKHESQTLDN-UHFFFAOYSA-N 0 0 385.306 3.327 50 30 GGEARN CCCCCCCCOc1ccc(/C=c2\sc3ncnn3c2=O)cc1OC ZINC000100870971 520042687 /nfs/dbraw/zinc/04/26/87/520042687.db2.gz YGJHKFSHYOLZEQ-AQTBWJFISA-N 0 0 387.505 3.447 50 30 GGEARN CCCCCCCCn1c2c(nc1N1CCCCCC1)n(C)c(=O)[nH]c2=O ZINC000100692564 520051641 /nfs/dbraw/zinc/05/16/41/520051641.db2.gz ZTNWYHRQBRWLIC-UHFFFAOYSA-N 0 0 375.517 3.164 50 30 GGEARN CCCCCCCCn1c2c(nc1N1C[C@H](C)C[C@@H](C)C1)n(C)c(=O)[nH]c2=O ZINC000097987815 520051780 /nfs/dbraw/zinc/05/17/80/520051780.db2.gz VHAMZBQDKNQVMG-HZPDHXFCSA-N 0 0 389.544 3.266 50 30 GGEARN CC/C(Cl)=N\OC(=O)N(C)c1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1 ZINC000100157209 520183990 /nfs/dbraw/zinc/18/39/90/520183990.db2.gz MDTYFCDFLGRRFZ-XLTHYULKSA-N 0 0 396.749 3.145 50 30 GGEARN CC1(C)CC(=O)C=C(C(=O)N2CCO[C@H](Cc3cccc4ccccc43)C2)O1 ZINC000014964666 520271721 /nfs/dbraw/zinc/27/17/21/520271721.db2.gz QOIHBSAHCOJIJJ-LJQANCHMSA-N 0 0 379.456 3.262 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000020481295 520496312 /nfs/dbraw/zinc/49/63/12/520496312.db2.gz XOGCSFGIOMEZFU-IBGZPJMESA-N 0 0 399.447 3.192 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000020481292 520496525 /nfs/dbraw/zinc/49/65/25/520496525.db2.gz XOGCSFGIOMEZFU-LJQANCHMSA-N 0 0 399.447 3.192 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000019799698 520496845 /nfs/dbraw/zinc/49/68/45/520496845.db2.gz DRRWQWXLYUIXDC-HXUWFJFHSA-N 0 0 399.443 3.152 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000020028991 520501425 /nfs/dbraw/zinc/50/14/25/520501425.db2.gz WXSWVWBOGLUHQR-BOFPYLFWSA-N 0 0 397.471 3.171 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C ZINC000020028963 520501623 /nfs/dbraw/zinc/50/16/23/520501623.db2.gz WPPMTBIZQLKTPS-BOFPYLFWSA-N 0 0 397.471 3.171 50 30 GGEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(O)c1 ZINC000057478225 520504127 /nfs/dbraw/zinc/50/41/27/520504127.db2.gz BKJWGOAYOKERMR-GOSISDBHSA-N 0 0 377.396 3.229 50 30 GGEARN CCO[C@](F)(C(F)(F)F)C(F)(F)O[C@@](F)(CC(F)(F)F)C1=NCCN1 ZINC000097949679 520589115 /nfs/dbraw/zinc/58/91/15/520589115.db2.gz GJAJOZGKSUZEQO-IONNQARKSA-N 0 0 394.209 3.480 50 30 GGEARN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccc(C)cc1 ZINC000004422744 520641595 /nfs/dbraw/zinc/64/15/95/520641595.db2.gz YZJGGGAYALFYBG-WSDLNYQXSA-N 0 0 393.447 3.205 50 30 GGEARN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1O ZINC000004675560 520642785 /nfs/dbraw/zinc/64/27/85/520642785.db2.gz LSRRXZPEWXLZHK-CAOOACKPSA-N 0 0 381.186 3.303 50 30 GGEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 ZINC000095531881 520821071 /nfs/dbraw/zinc/82/10/71/520821071.db2.gz DKGHMGMKMJCCEB-HXUWFJFHSA-N 0 0 385.460 3.328 50 30 GGEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 ZINC000002776237 520822130 /nfs/dbraw/zinc/82/21/30/520822130.db2.gz BUXXZTCGQKXKRU-FQEVSTJZSA-N 0 0 385.460 3.328 50 30 GGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cccc(OC)c2OC)cc1 ZINC000016994862 520824149 /nfs/dbraw/zinc/82/41/49/520824149.db2.gz ODMGLQPHAOHXPU-UDWIEESQSA-N 0 0 399.476 3.227 50 30 GGEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1 ZINC000102798293 520843277 /nfs/dbraw/zinc/84/32/77/520843277.db2.gz NBILZSIMJJEMAX-NHFXJNLRSA-N 0 0 395.455 3.462 50 30 GGEARN CCOc1ccc(CN=Nc2nncc(-c3ccccc3OC)n2)cc1OC ZINC000004660094 520853857 /nfs/dbraw/zinc/85/38/57/520853857.db2.gz RVEPHJYBXTWFQR-CIAFOILYSA-N 0 0 379.420 3.401 50 30 GGEARN CCCCOc1ccc(C=Nn2c(=O)[nH]c3c4cc(F)ccc4[nH]c3c2=O)cc1 ZINC000013553043 520855249 /nfs/dbraw/zinc/85/52/49/520855249.db2.gz RESAHZXRNVOUAE-FSJBWODESA-N 0 0 394.406 3.371 50 30 GGEARN CCOc1ccc(C=NN2C(=S)N=NC2COc2ccccc2)cc1OC ZINC000001475915 520857555 /nfs/dbraw/zinc/85/75/55/520857555.db2.gz LGSHRAQSQLXYDY-UDWIEESQSA-N 0 0 384.461 3.435 50 30 GGEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1 ZINC000013162074 520878318 /nfs/dbraw/zinc/87/83/18/520878318.db2.gz PUUUKSHZNMRJLP-IBGZPJMESA-N 0 0 399.418 3.449 50 30 GGEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(C(=O)OC)cc1)C2=O ZINC000013569694 521032060 /nfs/dbraw/zinc/03/20/60/521032060.db2.gz YGOZFZNWYQVBBT-LPXFMOJISA-N 0 0 396.395 3.420 50 30 GGEARN CCOc1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1 ZINC000113481349 521035910 /nfs/dbraw/zinc/03/59/10/521035910.db2.gz DDVLQIIVHYGGGB-KRWDZBQOSA-N 0 0 394.456 3.400 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccsc1 ZINC000014944764 521089137 /nfs/dbraw/zinc/08/91/37/521089137.db2.gz XQRURRVDYROTDP-VFVRVIDISA-N 0 0 385.441 3.135 50 30 GGEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(F)cc1 ZINC000014944783 521089612 /nfs/dbraw/zinc/08/96/12/521089612.db2.gz KDUXLDODBSJBFX-SIFCLUCFSA-N 0 0 397.402 3.212 50 30 GGEARN CCCCc1ccc(S(=O)(=O)N/N=C\c2cccc(OCC)c2O)cc1 ZINC000017076994 521285720 /nfs/dbraw/zinc/28/57/20/521285720.db2.gz IOICLBSCEOVMJD-ZHZULCJRSA-N 0 0 376.478 3.446 50 30 GGEARN CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3cccc(Cl)c3Cl)[C@@]21C#N ZINC000103010509 521638123 /nfs/dbraw/zinc/63/81/23/521638123.db2.gz JVADAEPYKLFVFA-KBMXLJTQSA-N 0 0 379.247 3.208 50 30 GGEARN CCCC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C)c1ccccc1 ZINC000013477108 521658378 /nfs/dbraw/zinc/65/83/78/521658378.db2.gz ICVRNPCWOZPVPG-JLPGSUDCSA-N 0 0 396.495 3.086 50 30 GGEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccnc1 ZINC000085409681 521705294 /nfs/dbraw/zinc/70/52/94/521705294.db2.gz HEADUNHYPFJNQC-IBGZPJMESA-N 0 0 380.444 3.395 50 30 GGEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1 ZINC000066091527 521705514 /nfs/dbraw/zinc/70/55/14/521705514.db2.gz RNEOWSBPZOVWEC-KRWDZBQOSA-N 0 0 387.457 3.459 50 30 GGEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2c[nH]c3ccccc23)[C@H]1c1cccs1 ZINC000102748838 521755992 /nfs/dbraw/zinc/75/59/92/521755992.db2.gz RCCQTYXDHIAYJU-SELCWUDQSA-N 0 0 395.484 3.213 50 30 GGEARN COc1c2c(cc3c1[C@@H](n1cc(CC#N)c4ccccc41)N(C)CC3)OCO2 ZINC000020760572 521888497 /nfs/dbraw/zinc/88/84/97/521888497.db2.gz IKJSVENQEYHAKN-JOCHJYFZSA-N 0 0 375.428 3.479 50 30 biogenic GGEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000017993777 522162294 /nfs/dbraw/zinc/16/22/94/522162294.db2.gz DGMQLSIARKYLNP-GOSISDBHSA-N 0 0 383.444 3.250 50 30 GGEARN CC[C@H](CO)N(Cc1ccc(C)s1)C(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000055310238 522204207 /nfs/dbraw/zinc/20/42/07/522204207.db2.gz LIEDSIIQMKVACF-OAHLLOKOSA-N 0 0 375.490 3.185 50 30 GGEARN COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002238312 522258866 /nfs/dbraw/zinc/25/88/66/522258866.db2.gz AGLSSNILSSDGRE-HZPDHXFCSA-N 0 0 382.464 3.195 50 30 GGEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000019849681 522307804 /nfs/dbraw/zinc/30/78/04/522307804.db2.gz MSWQHIBHMQVTTJ-UHFFFAOYSA-N 0 0 383.444 3.413 50 30 GGEARN COc1cc(CCNC(C)=O)c(C(=O)/C=C/c2cccc(N(C)C)c2)cc1OC ZINC000003999769 522334872 /nfs/dbraw/zinc/33/48/72/522334872.db2.gz GHAHDFYDKNMKHD-MDZDMXLPSA-N 0 0 396.487 3.345 50 30 biogenic GGEARN COc1cc(CNC=C2C(=O)CC(c3ccccc3)CC2=O)cc(OC)c1OC ZINC000100522980 522444992 /nfs/dbraw/zinc/44/49/92/522444992.db2.gz TXRHZHATKNEXFC-UHFFFAOYSA-N 0 0 395.455 3.402 50 30 GGEARN CC[C@@H](CO)N(Cc1ccc(C)s1)C(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000055310232 522552923 /nfs/dbraw/zinc/55/29/23/522552923.db2.gz LIEDSIIQMKVACF-HNNXBMFYSA-N 0 0 375.490 3.185 50 30 GGEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000013597678 522631278 /nfs/dbraw/zinc/63/12/78/522631278.db2.gz WYEZDKBTZQMRAG-VVLHAWIVSA-N 0 0 396.491 3.297 50 30 GGEARN CCc1nnc(NC(=O)CN2CCN(Cc3cccc(Cl)c3)CC2)s1 ZINC000020213844 522720912 /nfs/dbraw/zinc/72/09/12/522720912.db2.gz RKKLNEKPOGDSRA-UHFFFAOYSA-N 0 0 379.917 3.160 50 30 GGEARN COc1cc(OC)c(OC)cc1/C=N/N1CCN(Cc2ccc(C)cc2C)CC1 ZINC000019834001 522820977 /nfs/dbraw/zinc/82/09/77/522820977.db2.gz QHRYBCOECPZUEY-BUVRLJJBSA-N 0 0 397.519 3.481 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000019300857 522877979 /nfs/dbraw/zinc/87/79/79/522877979.db2.gz LEYOUFPUSBETTA-LJQANCHMSA-N 0 0 385.460 3.481 50 30 GGEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl ZINC000019772588 522879239 /nfs/dbraw/zinc/87/92/39/522879239.db2.gz GCDOGUICMJAIJY-MRXNPFEDSA-N 0 0 376.796 3.389 50 30 GGEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)ccc1O ZINC000009225539 522922677 /nfs/dbraw/zinc/92/26/77/522922677.db2.gz OPTNWEHEYMZDKQ-CWTRNNRKSA-N 0 0 378.388 3.001 50 30 GGEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)ccc1O ZINC000009225538 522957809 /nfs/dbraw/zinc/95/78/09/522957809.db2.gz OPTNWEHEYMZDKQ-BUXKBTBVSA-N 0 0 378.388 3.001 50 30 GGEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc3c(c1)OCCO3)=C2 ZINC000079188934 523026563 /nfs/dbraw/zinc/02/65/63/523026563.db2.gz LPVIDRLZZOFMRX-UHFFFAOYSA-N 0 0 381.428 3.187 50 30 biogenic GGEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000032575589 523179687 /nfs/dbraw/zinc/17/96/87/523179687.db2.gz CIVMCKQEQOESFZ-MTJSOVHGSA-N 0 0 384.461 3.015 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000102930668 523272600 /nfs/dbraw/zinc/27/26/00/523272600.db2.gz SNOSVSUMMQIRRQ-NHFXJNLRSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)cc1 ZINC000102804951 523274080 /nfs/dbraw/zinc/27/40/80/523274080.db2.gz RNZQFEGFCMCVRQ-SELCWUDQSA-N 0 0 385.416 3.055 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000102430455 523274356 /nfs/dbraw/zinc/27/43/56/523274356.db2.gz NPXNUJQXYSFSIK-NHFXJNLRSA-N 0 0 395.455 3.462 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102800366 523275427 /nfs/dbraw/zinc/27/54/27/523275427.db2.gz YSNWPSPDYVRJGI-SELCWUDQSA-N 0 0 396.399 3.053 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(O)c1 ZINC000004820035 523276174 /nfs/dbraw/zinc/27/61/74/523276174.db2.gz QEBWRZDINWIMGK-LJQANCHMSA-N 0 0 381.428 3.315 50 30 GGEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(OC)c1 ZINC000005014458 523285397 /nfs/dbraw/zinc/28/53/97/523285397.db2.gz IXPWUWLWQNSJHZ-LJQANCHMSA-N 0 0 381.428 3.310 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1 ZINC000102533818 523377406 /nfs/dbraw/zinc/37/74/06/523377406.db2.gz LWOVYPCMYOWSJI-LFVOPCPISA-N 0 0 390.395 3.305 50 30 GGEARN COc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)c(OC)c1 ZINC000019909822 523399354 /nfs/dbraw/zinc/39/93/54/523399354.db2.gz MSWZWWPCONNCTP-QPJJXVBHSA-N 0 0 391.217 3.428 50 30 GGEARN COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002286417 523440352 /nfs/dbraw/zinc/44/03/52/523440352.db2.gz ZBLJRFFIZBUMPL-FYJGNVAPSA-N 0 0 385.420 3.157 50 30 GGEARN COc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1 ZINC000005719597 523447270 /nfs/dbraw/zinc/44/72/70/523447270.db2.gz GDHWLIBLISAKGU-HYARGMPZSA-N 0 0 377.452 3.004 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000020606232 523550177 /nfs/dbraw/zinc/55/01/77/523550177.db2.gz VSVARFGRPPDESP-IBGZPJMESA-N 0 0 379.412 3.445 50 30 GGEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1 ZINC000017145785 523565141 /nfs/dbraw/zinc/56/51/41/523565141.db2.gz GBKROVPNGKVLTK-LJQANCHMSA-N 0 0 390.395 3.462 50 30 GGEARN CN=C(Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000096544389 523671327 /nfs/dbraw/zinc/67/13/27/523671327.db2.gz PAGGRQMSICOHIX-INIZCTEOSA-N 0 0 387.436 3.107 50 30 GGEARN COc1ccc(C(=O)[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1OC ZINC000011753744 523775452 /nfs/dbraw/zinc/77/54/52/523775452.db2.gz DELKMWHJFVQGRV-LJQANCHMSA-N 0 0 377.440 3.177 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)cc1 ZINC000102799209 523789575 /nfs/dbraw/zinc/78/95/75/523789575.db2.gz YDUQOICPILWFMY-IBOXJLQUSA-N 0 0 375.808 3.310 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccs1 ZINC000017146908 523793116 /nfs/dbraw/zinc/79/31/16/523793116.db2.gz FHINPVQZANUUDY-KRWDZBQOSA-N 0 0 387.457 3.290 50 30 GGEARN CCc1ccc(C[C@@H]2SC(NN=Cc3ccc([N+](=O)[O-])cc3)=NC2=O)cc1 ZINC000006168762 523951396 /nfs/dbraw/zinc/95/13/96/523951396.db2.gz AZJUAASYOKCKHR-RONKMWSCSA-N 0 0 382.445 3.321 50 30 GGEARN CN1c2ccccc2[C@](CC(=O)N2CCC(C#N)CC2)(Cc2ccccc2)C1=O ZINC000071712278 524037011 /nfs/dbraw/zinc/03/70/11/524037011.db2.gz PFUYAZKJXLBDFF-XMMPIXPASA-N 0 0 387.483 3.296 50 30 GGEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000102929379 524168101 /nfs/dbraw/zinc/16/81/01/524168101.db2.gz LRWPZPGNBUMHFS-ASBLKLPYSA-N 0 0 399.468 3.357 50 30 GGEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000102929383 524168303 /nfs/dbraw/zinc/16/83/03/524168303.db2.gz LRWPZPGNBUMHFS-QVRGASTFSA-N 0 0 399.468 3.357 50 30 GGEARN Cc1cc(C)c(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)c(C)c1 ZINC000017078837 524316723 /nfs/dbraw/zinc/31/67/23/524316723.db2.gz NBKYFMYCQACWKO-SSDVNMTOSA-N 0 0 386.452 3.453 50 30 GGEARN COc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004119369 524326947 /nfs/dbraw/zinc/32/69/47/524326947.db2.gz RCPLMHNLYOVJOJ-CJLVFECKSA-N 0 0 395.511 3.307 50 30 GGEARN COc1ccccc1/N=C1\S[C@H](C(=O)NCCc2ccccc2)CC(=O)N1C ZINC000004576911 524328618 /nfs/dbraw/zinc/32/86/18/524328618.db2.gz YXSVXZLEPYLNQE-NKWDDMGQSA-N 0 0 397.500 3.006 50 30 GGEARN COc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000100129384 524591914 /nfs/dbraw/zinc/59/19/14/524591914.db2.gz SXOLPQVKMPFPIO-MAUKXSAKSA-N 0 0 390.439 3.171 50 30 GGEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000102862428 524743181 /nfs/dbraw/zinc/74/31/81/524743181.db2.gz YNOVZBYOGBOQBZ-PAJPURNCSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccc(OC)c(/C=N\NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000032577590 524802177 /nfs/dbraw/zinc/80/21/77/524802177.db2.gz GZZNZTXRNUNWTM-MOSHPQCFSA-N 0 0 376.478 3.215 50 30 GGEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000102862436 524803614 /nfs/dbraw/zinc/80/36/14/524803614.db2.gz YNOVZBYOGBOQBZ-OAPKMZNLSA-N 0 0 399.468 3.357 50 30 GGEARN COc1ccccc1[C@H]1NC(=O)C(O)=C1C(=O)c1ccc(Br)cc1 ZINC000102863996 524817726 /nfs/dbraw/zinc/81/77/26/524817726.db2.gz JMAXIZKLEACJPF-DPEHCCBOSA-N 0 0 388.217 3.167 50 30 GGEARN Cc1ccc(NC(=NOCC(=O)Nc2c(C)cccc2C)c2nonc2N)cc1 ZINC000013591071 524912722 /nfs/dbraw/zinc/91/27/22/524912722.db2.gz RKMJIOSMCHXIHW-UHFFFAOYSA-N 0 0 394.435 3.006 50 30 GGEARN C[C@@H]1CN(S(=O)(=O)c2ccc(/C=C/C(=O)c3ccccc3)s2)C[C@H](C)O1 ZINC000068677155 525046645 /nfs/dbraw/zinc/04/66/45/525046645.db2.gz AFRGOOVDPLUBJM-DNLDOLJFSA-N 0 0 391.514 3.442 50 30 GGEARN COc1ccc([C@@H](C#N)N2CCN([C@H](C#N)c3ccc(OC)cc3)CC2)cc1 ZINC000019866117 525115112 /nfs/dbraw/zinc/11/51/12/525115112.db2.gz LAWXUGNCFXSFTO-FGZHOGPDSA-N 0 0 376.460 3.151 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)cc1OC ZINC000102801997 525213485 /nfs/dbraw/zinc/21/34/85/525213485.db2.gz QKNZWUDAXXOHMF-GROYHEBESA-N 0 0 387.819 3.409 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102856979 525214274 /nfs/dbraw/zinc/21/42/74/525214274.db2.gz BRLWPSOOIPYXIC-LFVOPCPISA-N 0 0 390.395 3.305 50 30 GGEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005445706 525224653 /nfs/dbraw/zinc/22/46/53/525224653.db2.gz HWZHNGBFLPUYSJ-UYAOXDASSA-N 0 0 393.439 3.453 50 30 GGEARN Cc1cc(NC(=O)c2ccccc2OCC#CI)no1 ZINC000019913152 525253500 /nfs/dbraw/zinc/25/35/00/525253500.db2.gz JQDUNCUPHOAUEK-UHFFFAOYSA-N 0 0 382.157 3.010 50 30 GGEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005445723 525392267 /nfs/dbraw/zinc/39/22/67/525392267.db2.gz HWZHNGBFLPUYSJ-QUCCMNQESA-N 0 0 393.439 3.453 50 30 GGEARN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000000852329 525392713 /nfs/dbraw/zinc/39/27/13/525392713.db2.gz MMMAVAZAVJFBQM-FQEVSTJZSA-N 0 0 381.428 3.231 50 30 biogenic GGEARN COc1ccc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)c(OC)c1OC ZINC000100790789 525404326 /nfs/dbraw/zinc/40/43/26/525404326.db2.gz CKQRSOQZJNBHCN-CQSZACIVSA-N 0 0 394.379 3.076 50 30 biogenic GGEARN COc1ccc([N+](=O)[O-])cc1C=N[N-]c1nc2nc3c(cccc3C)c-2[nH][nH+]1 ZINC000033943212 525453263 /nfs/dbraw/zinc/45/32/63/525453263.db2.gz VSLOONXXECZZBX-OCKHKDLRSA-N 0 0 377.364 3.177 50 30 GGEARN COc1ccc2c(c1)c(C(=O)N1CCN(CC#N)CC1)c(C)n2-c1ccccc1 ZINC000019904107 525602963 /nfs/dbraw/zinc/60/29/63/525602963.db2.gz RCSJDRSFGKXCEB-UHFFFAOYSA-N 0 0 388.471 3.229 50 30 GGEARN Cc1ccc(S(=O)(=O)OC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1 ZINC000034472124 525624251 /nfs/dbraw/zinc/62/42/51/525624251.db2.gz KBDJCRUNHXFKLI-AWEZNQCLSA-N 0 0 385.482 3.072 50 30 GGEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ncccn2)cc1 ZINC000102515318 525788525 /nfs/dbraw/zinc/78/85/25/525788525.db2.gz WCBJLYIZYXZFBG-IBOXJLQUSA-N 0 0 377.425 3.473 50 30 GGEARN Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000001470345 525790377 /nfs/dbraw/zinc/79/03/77/525790377.db2.gz HMYFLMAKQJRKMF-LJQANCHMSA-N 0 0 391.427 3.453 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1 ZINC000102803323 525944016 /nfs/dbraw/zinc/94/40/16/525944016.db2.gz FZDBSRQOQIBOAN-NHFXJNLRSA-N 0 0 385.423 3.407 50 30 GGEARN Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)C#Cc2ccccc2)O3)n1 ZINC000014993872 525983704 /nfs/dbraw/zinc/98/37/04/525983704.db2.gz PNQNTSDXECUYPS-NRFANRHFSA-N 0 0 383.451 3.232 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 ZINC000095170309 526022685 /nfs/dbraw/zinc/02/26/85/526022685.db2.gz RJTSCLVFUNJHSD-LJQANCHMSA-N 0 0 391.427 3.453 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)o1 ZINC000000799025 526024931 /nfs/dbraw/zinc/02/49/31/526024931.db2.gz UOTAPTONPIFLNR-SCLBCKFNSA-N 0 0 385.391 3.484 50 30 GGEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)o1 ZINC000000799022 526025036 /nfs/dbraw/zinc/02/50/36/526025036.db2.gz UOTAPTONPIFLNR-ACJLOTCBSA-N 0 0 385.391 3.484 50 30 GGEARN Cc1cc(-c2onc(C)c2C(=O)ONC(=N)c2cccc(C(F)(F)F)c2)no1 ZINC000004394518 526067465 /nfs/dbraw/zinc/06/74/65/526067465.db2.gz QOIFQWIVFMQCTA-UHFFFAOYSA-N 0 0 394.309 3.443 50 30 GGEARN CSc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000020028861 526076583 /nfs/dbraw/zinc/07/65/83/526076583.db2.gz WUGUMESBKUVGHH-FQEVSTJZSA-N 0 0 398.528 3.235 50 30 GGEARN Cc1ccc2nc(NCc3cccnc3)c(/C=N/Cc3cccnc3)c(=O)n2c1 ZINC000001084345 526254064 /nfs/dbraw/zinc/25/40/64/526254064.db2.gz SNFRWXJDZUMEMV-AFUMVMLFSA-N 0 0 384.443 3.024 50 30 GGEARN Cc1nnc(=O)[nH]c1NN=Cc1ccccc1OCc1c(F)cccc1Cl ZINC000004422694 526323095 /nfs/dbraw/zinc/32/30/95/526323095.db2.gz ZMMAMASUHVZJJU-ZVBGSRNCSA-N 0 0 387.802 3.291 50 30 GGEARN O=C(CC1=C(c2ccccc2)CCC1=O)N1CCC(C(=O)N2CCCC2)CC1 ZINC000077301724 526335255 /nfs/dbraw/zinc/33/52/55/526335255.db2.gz WADDFHAJVMDQDX-UHFFFAOYSA-N 0 0 380.488 3.054 50 30 GGEARN Fc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000004199553 526381775 /nfs/dbraw/zinc/38/17/75/526381775.db2.gz OXVIJKYZBOUHBQ-PXLXIMEGSA-N 0 0 383.475 3.437 50 30 GGEARN N#CCOn1c(=O)c2ccccc2nc1NN=Cc1ccc(Cl)c(Cl)c1 ZINC000005093247 526475843 /nfs/dbraw/zinc/47/58/43/526475843.db2.gz YSVPQLHKELGLBG-UFFVCSGVSA-N 0 0 388.214 3.101 50 30 GGEARN N#Cc1nc(=O)n(-c2ccccc2)c(N)c1N=Cc1cccc(C(F)(F)F)c1 ZINC000100407661 526515702 /nfs/dbraw/zinc/51/57/02/526515702.db2.gz VMOKBBZXWXBMSW-XAKUFTTOSA-N 0 0 383.333 3.286 50 30 GGEARN N#Cc1cc2c(nc1SC[C@H](O)C[S@](=O)Cc1ccccc1)CCCC2 ZINC000005427615 526581163 /nfs/dbraw/zinc/58/11/63/526581163.db2.gz JPSZIRJWBPXYBY-QYBDOPJKSA-N 0 0 386.542 3.234 50 30 GGEARN C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(C)[nH]c2=O)cc1OC ZINC000072402809 526663048 /nfs/dbraw/zinc/66/30/48/526663048.db2.gz SAXGFEREXYOOPD-HNNXBMFYSA-N 0 0 387.432 3.047 50 30 GGEARN N=C(NOC(=O)CCCOc1ccccc1)c1cccc(Br)c1 ZINC000004832982 526807187 /nfs/dbraw/zinc/80/71/87/526807187.db2.gz KVNPXDSQQHXYPR-UHFFFAOYSA-N 0 0 377.238 3.472 50 30 GGEARN N=C(NOC(=O)c1cnc(Cl)nc1C(F)(F)F)c1ccc(Cl)cc1 ZINC000004280927 526809850 /nfs/dbraw/zinc/80/98/50/526809850.db2.gz GAQONHJMOIQCJD-UHFFFAOYSA-N 0 0 379.125 3.280 50 30 GGEARN N=C(NOC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Br)c1 ZINC000004833508 526811388 /nfs/dbraw/zinc/81/13/88/526811388.db2.gz TUORPRJLOMHYSY-UHFFFAOYSA-N 0 0 398.600 3.488 50 30 GGEARN C=CCOc1ccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004182836 526836454 /nfs/dbraw/zinc/83/64/54/526836454.db2.gz LIFMAXSTPAJAMG-IBGZPJMESA-N 0 0 385.485 3.081 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1)c1ccccc1 ZINC000102877469 526951290 /nfs/dbraw/zinc/95/12/90/526951290.db2.gz CPEHGWGALIZBBU-GHNGSUTGSA-N 0 0 393.468 3.457 50 30 GGEARN O=C1C=C/C(=N\S(=O)(=O)c2ccc3ccccc3c2)C=C1Br ZINC000012562912 526960011 /nfs/dbraw/zinc/96/00/11/526960011.db2.gz HYLBFUABCAYBAC-QGOAFFKASA-N 0 0 376.231 3.387 50 30 GGEARN Cn1c2ccccc2c(/C=N/OC(=O)c2cccnc2Cl)c1N1CCOCC1 ZINC000001389830 527109236 /nfs/dbraw/zinc/10/92/36/527109236.db2.gz LWJBOBCDIKRMDV-YDZHTSKRSA-N 0 0 398.850 3.254 50 30 GGEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1cccc(O)c1 ZINC000100815725 527128830 /nfs/dbraw/zinc/12/88/30/527128830.db2.gz XLXLKFIBZURUOT-UHFFFAOYSA-N 0 0 382.379 3.497 50 30 GGEARN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000100420994 527180811 /nfs/dbraw/zinc/18/08/11/527180811.db2.gz GQQMMIPCMCKSTF-RISCZKNCSA-N 0 0 384.819 3.408 50 30 GGEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000017077497 527203862 /nfs/dbraw/zinc/20/38/62/527203862.db2.gz MNCKFOSXFFPTBF-JMIUGGIZSA-N 0 0 378.816 3.182 50 30 GGEARN Cn1cccc1/C=C1\C(=O)c2ccccc2S(=O)(=O)N1CCc1ccccc1 ZINC000013571423 527382933 /nfs/dbraw/zinc/38/29/33/527382933.db2.gz JSDGOOREYOKBLT-CAPFRKAQSA-N 0 0 392.480 3.496 50 30 GGEARN OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095681716 527584297 /nfs/dbraw/zinc/58/42/97/527584297.db2.gz DAHZCNRVTNHGGR-VKHMYHEASA-N 0 0 394.127 3.469 50 30 GGEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccccc1 ZINC000018169727 527671860 /nfs/dbraw/zinc/67/18/60/527671860.db2.gz VNDIWNOQSSYQPR-GOSISDBHSA-N 0 0 377.400 3.145 50 30 GGEARN CC(C)c1ccc(OCC(=O)ONC(=N)c2ccncc2)c(Br)c1 ZINC000004178337 528119164 /nfs/dbraw/zinc/11/91/64/528119164.db2.gz ZOHBCHSCMQZWJL-UHFFFAOYSA-N 0 0 392.253 3.210 50 30 GGEARN CCOc1ccc(CN2C(=O)CS/C2=N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001837579 528432363 /nfs/dbraw/zinc/43/23/63/528432363.db2.gz PUODOJOAJNIYBC-UCLIPEMJSA-N 0 0 398.444 3.459 50 30 GGEARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000002868550 538559221 /nfs/dbraw/zinc/55/92/21/538559221.db2.gz CHIZZBIZHGKAJN-UHFFFAOYSA-N 0 0 389.502 3.001 50 30 GGEARN CCOC(=O)[C@](Cl)(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F ZINC000002275340 564186386 /nfs/dbraw/zinc/18/63/86/564186386.db2.gz YRMNVTUWZMPAIT-NSHDSACASA-N 0 0 399.621 3.172 50 30 GGEARN COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002529717 564188470 /nfs/dbraw/zinc/18/84/70/564188470.db2.gz XDMRSVCRNBDXEC-DNTJNYDQSA-N 0 0 398.271 3.388 50 30 GGEARN COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2O)cc1 ZINC000002597723 564188568 /nfs/dbraw/zinc/18/85/68/564188568.db2.gz UAMPEHCHIMFTFT-RQZCQDPDSA-N 0 0 380.267 3.484 50 30 GGEARN CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c(O)c1 ZINC000002740631 564189731 /nfs/dbraw/zinc/18/97/31/564189731.db2.gz NLJTXEPFUUTTSL-XDHOZWIPSA-N 0 0 381.885 3.204 50 30 GGEARN CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 ZINC000002774628 564190603 /nfs/dbraw/zinc/19/06/03/564190603.db2.gz OCBQTEZVAVEULJ-UHFFFAOYSA-N 0 0 393.925 3.495 50 30 GGEARN CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SC)SC2=O)c1[N+](=O)[O-] ZINC000002878489 564191469 /nfs/dbraw/zinc/19/14/69/564191469.db2.gz VABFQWXVKLNBOI-YFHOEESVSA-N 0 0 382.419 3.252 50 30 GGEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(Br)cc1 ZINC000002916587 564192520 /nfs/dbraw/zinc/19/25/20/564192520.db2.gz GQTXBLXGRLXBIR-CQSZACIVSA-N 0 0 375.226 3.059 50 30 GGEARN C=CCN(c1ccc(C(=O)NCc2ccccc2Cl)cc1)S(C)(=O)=O ZINC000003017195 564192596 /nfs/dbraw/zinc/19/25/96/564192596.db2.gz KWIXUYIWWWWEGV-UHFFFAOYSA-N 0 0 378.881 3.222 50 30 GGEARN O=[N+]([O-])c1ccc([C@H]2C[C@H](C(Cl)(Cl)Cl)OS(=O)(=O)O2)cc1 ZINC000003154967 564193064 /nfs/dbraw/zinc/19/30/64/564193064.db2.gz PJXNJUSJPRZPOY-RKDXNWHRSA-N 0 0 376.601 3.056 50 30 GGEARN CCOC(=O)c1sc(N=CNc2nc(C)c(C(=O)OCC)s2)nc1C ZINC000003260258 564194584 /nfs/dbraw/zinc/19/45/84/564194584.db2.gz SXGHECLQCAYASV-UHFFFAOYSA-N 0 0 382.467 3.342 50 30 GGEARN CC(C)c1ccc(OCC(=O)ONC(=N)c2cccnc2)c(Br)c1 ZINC000004178336 564201153 /nfs/dbraw/zinc/20/11/53/564201153.db2.gz CWQRSVBBKSVQPT-UHFFFAOYSA-N 0 0 392.253 3.210 50 30 GGEARN NC(=S)N/N=C/c1ccc(OCCOc2ccc(Br)cc2)cc1 ZINC000004511798 564204034 /nfs/dbraw/zinc/20/40/34/564204034.db2.gz JNDISIQBKPFPAP-YBFXNURJSA-N 0 0 394.294 3.074 50 30 GGEARN COC(=O)/C=C1/S/C(=N\Cc2cccs2)N(Cc2cccs2)C1=O ZINC000004699815 564204830 /nfs/dbraw/zinc/20/48/30/564204830.db2.gz ZMMKJGRQPDULFQ-NINYVLCNSA-N 0 0 378.500 3.498 50 30 GGEARN CCOc1c(Br)cc(/C=C2/C(C)=NN(CCC#N)C2=O)cc1OC ZINC000004614456 564205117 /nfs/dbraw/zinc/20/51/17/564205117.db2.gz JUOJBNSPGXXVAB-JYRVWZFOSA-N 0 0 392.253 3.372 50 30 GGEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccco1 ZINC000004736419 564205956 /nfs/dbraw/zinc/20/59/56/564205956.db2.gz REZWAUGIRCLOPP-VIFPVBQESA-N 0 0 376.467 3.003 50 30 GGEARN N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccccc1 ZINC000004755292 564206383 /nfs/dbraw/zinc/20/63/83/564206383.db2.gz BOTPFUYKXLZLRO-UHFFFAOYSA-N 0 0 383.629 3.345 50 30 GGEARN N#Cc1c2c(sc1NC(=O)c1cnn3cc(Br)cnc13)CCC2 ZINC000004810730 564207324 /nfs/dbraw/zinc/20/73/24/564207324.db2.gz NHAJJXZYWKNZQS-UHFFFAOYSA-N 0 0 388.250 3.166 50 30 GGEARN COc1cc(C#N)cc(I)c1OCC(=O)c1ccccc1 ZINC000004806069 564207365 /nfs/dbraw/zinc/20/73/65/564207365.db2.gz YXFSFVVDIGKINN-UHFFFAOYSA-N 0 0 393.180 3.433 50 30 GGEARN Cc1ccc(S(=O)(=O)/N=C/c2ccccc2I)cc1 ZINC000005009788 564211826 /nfs/dbraw/zinc/21/18/26/564211826.db2.gz IQETXMVNUVLSAP-MHWRWJLKSA-N 0 0 385.226 3.407 50 30 GGEARN Cc1cccc(C(=N)NOC(=O)c2ccc(I)cc2)c1 ZINC000005112981 564212761 /nfs/dbraw/zinc/21/27/61/564212761.db2.gz RFEKIEAKYVHWHV-UHFFFAOYSA-N 0 0 380.185 3.077 50 30 GGEARN Cc1ccc2[nH]c(C3=C(N)N(c4cccc(Br)c4)CC3=O)nc2c1 ZINC000005182848 564213696 /nfs/dbraw/zinc/21/36/96/564213696.db2.gz KWDSAERUILFBLO-UHFFFAOYSA-N 0 0 383.249 3.350 50 30 GGEARN O=[N+]([O-])[C@H](/C=N/OCc1c(F)cccc1Cl)S(=O)(=O)c1ccccc1 ZINC000005378146 564215373 /nfs/dbraw/zinc/21/53/73/564215373.db2.gz MAQUXGYNXCHGCQ-UPAIAECRSA-N 0 0 386.788 3.058 50 30 GGEARN COc1cccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)c1 ZINC000005445785 564216612 /nfs/dbraw/zinc/21/66/12/564216612.db2.gz DJVWGUUTHLXULQ-HNNXBMFYSA-N 0 0 388.217 3.324 50 30 GGEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1C ZINC000005488277 564216695 /nfs/dbraw/zinc/21/66/95/564216695.db2.gz TXKOMLCMGVWBOR-OFXSGMSSSA-N 0 0 386.926 3.050 50 30 GGEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000005515994 564217722 /nfs/dbraw/zinc/21/77/22/564217722.db2.gz VXIILHSVWHOTKA-RWDYHCEOSA-N 0 0 393.317 3.005 50 30 GGEARN Fc1ccc(Br)cc1C=NN1C(=S)N=NC1c1cccnc1 ZINC000005649619 564218830 /nfs/dbraw/zinc/21/88/30/564218830.db2.gz BQPKATGPPCBGEZ-QGMBQPNBSA-N 0 0 378.230 3.413 50 30 GGEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccccc2Br)n1 ZINC000006757800 564227314 /nfs/dbraw/zinc/22/73/14/564227314.db2.gz TYNAMGVHUGOFKF-UHFFFAOYSA-N 0 0 397.236 3.166 50 30 GGEARN NC(=NC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1nc2ccccc2s1 ZINC000006886143 564228710 /nfs/dbraw/zinc/22/87/10/564228710.db2.gz HNPYNKSOYUUYKT-UHFFFAOYSA-N 0 0 375.797 3.425 50 30 GGEARN COc1cc(/C=C/C(=O)c2c(Br)cnn2C)cc(OC)c1OC ZINC000006925453 564230320 /nfs/dbraw/zinc/23/03/20/564230320.db2.gz BSOCCQBTJBFVPR-AATRIKPKSA-N 0 0 381.226 3.105 50 30 GGEARN C=CCNC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1 ZINC000012343778 564266941 /nfs/dbraw/zinc/26/69/41/564266941.db2.gz CHTWLHQOSMXTAS-SDNWHVSQSA-N 0 0 375.222 3.115 50 30 GGEARN C=CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1 ZINC000012343771 564267352 /nfs/dbraw/zinc/26/73/52/564267352.db2.gz GKPZVICJWUNMQS-SDNWHVSQSA-N 0 0 375.222 3.115 50 30 GGEARN CCN1C(=O)/C(=C/c2ccco2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000012438246 564268116 /nfs/dbraw/zinc/26/81/16/564268116.db2.gz KIQOFEKCWWPQFM-NPAMKKHASA-N 0 0 376.459 3.269 50 30 GGEARN Cc1ccc(C)c(C(=O)ONC(=N)c2ccc(I)cc2)c1 ZINC000012655395 564270532 /nfs/dbraw/zinc/27/05/32/564270532.db2.gz YNFROZAWVWEMRX-UHFFFAOYSA-N 0 0 394.212 3.385 50 30 GGEARN CSc1nc(NC(=O)C/C=N\OCc2ccc(Cl)c(Cl)c2)nn1C ZINC000012955769 564272563 /nfs/dbraw/zinc/27/25/63/564272563.db2.gz BDWJXABKHMSEKP-FMQZQXMHSA-N 0 0 388.280 3.375 50 30 GGEARN CSc1nc(NC(=O)C/C=N\OCc2ccc(Cl)cc2Cl)nn1C ZINC000012955776 564272691 /nfs/dbraw/zinc/27/26/91/564272691.db2.gz GEWSSOYKRUZSHB-FMQZQXMHSA-N 0 0 388.280 3.375 50 30 GGEARN CNC(=NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000016286407 564292385 /nfs/dbraw/zinc/29/23/85/564292385.db2.gz SJNOBAOUBSPSDX-UHFFFAOYSA-N 0 0 387.686 3.457 50 30 GGEARN O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1cccs1 ZINC000027664701 564355749 /nfs/dbraw/zinc/35/57/49/564355749.db2.gz OARPDYCTOPKPND-UHFFFAOYSA-N 0 0 383.451 3.349 50 30 GGEARN CCCOc1ccc(C=NNc2cn[nH]c(=O)c2Br)cc1OC ZINC000031833890 564393387 /nfs/dbraw/zinc/39/33/87/564393387.db2.gz XUFAUQJGZUXGLP-IUXPMGMMSA-N 0 0 381.230 3.188 50 30 GGEARN CCCCc1ccc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000100937028 564914735 /nfs/dbraw/zinc/91/47/35/564914735.db2.gz UFTNEYPSVAJLBM-RGEMVIMISA-N 0 0 380.535 3.041 50 30 GGEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000101069999 564914755 /nfs/dbraw/zinc/91/47/55/564914755.db2.gz DKGYMVOOGYGOQZ-SFKKXYGYSA-N 0 0 387.233 3.329 50 30 GGEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000101062557 564914761 /nfs/dbraw/zinc/91/47/61/564914761.db2.gz UYQZXJRUTXAALH-SXWSKBOKSA-N 0 0 376.181 3.298 50 30 GGEARN COC(=O)c1ccccc1NC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000334158278 565913173 /nfs/dbraw/zinc/91/31/73/565913173.db2.gz CNGXJPZREIQFJW-UHFFFAOYSA-N 0 0 376.821 3.341 50 30 GGEARN CCOC(=O)c1cc(Br)c(I)c(C#N)c1 ZINC000263622930 566191568 /nfs/dbraw/zinc/19/15/68/566191568.db2.gz CEMQKNYYNRFVOC-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN CCOC(=O)c1c(I)cc(Br)cc1C#N ZINC000263624625 566191628 /nfs/dbraw/zinc/19/16/28/566191628.db2.gz SBUXYGXIMPAXNV-UHFFFAOYSA-N 0 0 379.979 3.102 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccccn2)nnc1-c1ccc(OC)cc1 ZINC000008715890 570224194 /nfs/dbraw/zinc/22/41/94/570224194.db2.gz MPZDATJFXHKOKE-UHFFFAOYSA-N 0 0 381.461 3.266 50 30 GGEARN N#C[C@@](c1ccncc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000019925357 570229479 /nfs/dbraw/zinc/22/94/79/570229479.db2.gz VGLVROJLBRNJSK-MRXNPFEDSA-N 0 0 382.773 3.248 50 30 GGEARN CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)C#Cc2ccccc2)CC1 ZINC000011705078 570233817 /nfs/dbraw/zinc/23/38/17/570233817.db2.gz BTEOSNCZZHFBMC-HXUWFJFHSA-N 0 0 383.488 3.169 50 30 GGEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O ZINC000006072807 570234635 /nfs/dbraw/zinc/23/46/35/570234635.db2.gz PUVFXLLIBWYAPB-HIPMGEKLSA-N 0 0 384.384 3.260 50 30 biogenic GGEARN C#CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000012206250 570236030 /nfs/dbraw/zinc/23/60/30/570236030.db2.gz LOKCITVBZMQROW-MRXNPFEDSA-N 0 0 378.394 3.092 50 30 GGEARN C=CCSc1nc2ccccc2n1C(=O)CN1C(=O)c2ccccc2C1=O ZINC000012343944 570236736 /nfs/dbraw/zinc/23/67/36/570236736.db2.gz WOFRVPLQFAPFOF-UHFFFAOYSA-N 0 0 377.425 3.251 50 30 GGEARN C=CCN1C(=O)/C(=C\c2cccc(OCc3ccc(F)cc3)c2)C(=O)NC1=S ZINC000012343721 570236742 /nfs/dbraw/zinc/23/67/42/570236742.db2.gz JCQFODYDSIPTTO-PDGQHHTCSA-N 0 0 396.443 3.217 50 30 GGEARN C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2F)C(=O)NC1=S ZINC000012343734 570237021 /nfs/dbraw/zinc/23/70/21/570237021.db2.gz SMUVPCAHSXLFNL-VBKFSLOCSA-N 0 0 396.443 3.217 50 30 GGEARN C=CCNC(=O)c1cnn(-c2nccc(-c3cccc(OC)c3)n2)c1C1CC1 ZINC000012457465 570237126 /nfs/dbraw/zinc/23/71/26/570237126.db2.gz DXTBPVVJOYRRIU-UHFFFAOYSA-N 0 0 375.432 3.131 50 30 GGEARN COc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\OC(C)=O)cc1 ZINC000020132990 570241635 /nfs/dbraw/zinc/24/16/35/570241635.db2.gz QGNSRVLPBITWLB-XDOYNYLZSA-N 0 0 382.372 3.081 50 30 GGEARN N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1 ZINC000020325426 570252278 /nfs/dbraw/zinc/25/22/78/570252278.db2.gz NJYOKCRSQLNBIM-IBGZPJMESA-N 0 0 377.419 3.015 50 30 GGEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cnccn1 ZINC000002395667 570253003 /nfs/dbraw/zinc/25/30/03/570253003.db2.gz TXVPPZKWAWKEDM-UHFFFAOYSA-N 0 0 380.477 3.214 50 30 GGEARN N#C[C@@](c1ccccn1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020404865 570254394 /nfs/dbraw/zinc/25/43/94/570254394.db2.gz KIRMFNODVGGADB-MRXNPFEDSA-N 0 0 382.773 3.248 50 30 GGEARN CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O ZINC000048989528 570256908 /nfs/dbraw/zinc/25/69/08/570256908.db2.gz IZRABBPDDNRTMN-UHFFFAOYSA-N 0 0 397.438 3.395 50 30 GGEARN CCOc1ccc(NC(=O)Cn2c(-c3ccc(C)cc3)ncc(C#N)c2=O)cc1 ZINC000049006162 570257559 /nfs/dbraw/zinc/25/75/59/570257559.db2.gz SMMORRIDCZONGK-UHFFFAOYSA-N 0 0 388.427 3.128 50 30 GGEARN COc1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1 ZINC000113481475 570268758 /nfs/dbraw/zinc/26/87/58/570268758.db2.gz BXLLWAAMDDDBFZ-INIZCTEOSA-N 0 0 380.429 3.009 50 30 GGEARN CCCCCCCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002274630 570280992 /nfs/dbraw/zinc/28/09/92/570280992.db2.gz HXSPJMGYWFYDMG-UHFFFAOYSA-N 0 0 383.496 3.396 50 30 GGEARN COC(=O)c1cc(OC)c(OC)cc1NC(C)=C1C(=O)c2ccccc2C1=O ZINC000002354706 570283900 /nfs/dbraw/zinc/28/39/00/570283900.db2.gz IGJNUVGBRZLNNT-UHFFFAOYSA-N 0 0 381.384 3.256 50 30 GGEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(O)c2)c1 ZINC000021259496 570289571 /nfs/dbraw/zinc/28/95/71/570289571.db2.gz KQXOVBPLQTWSTL-RDJZCZTQSA-N 0 0 393.439 3.414 50 30 GGEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(O)c2)c1 ZINC000021259500 570289678 /nfs/dbraw/zinc/28/96/78/570289678.db2.gz KQXOVBPLQTWSTL-WBVHZDCISA-N 0 0 393.439 3.414 50 30 GGEARN O=[N+]([O-])c1ccc(-n2cc(/C=N/N3CCOCC3)c(-c3ccccc3)n2)cc1 ZINC000002529541 570290009 /nfs/dbraw/zinc/29/00/09/570290009.db2.gz KEKHWNPXYIYURD-KGENOOAVSA-N 0 0 377.404 3.114 50 30 GGEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC ZINC000002801427 570302962 /nfs/dbraw/zinc/30/29/62/570302962.db2.gz LRBHXNRXPAVGPK-LJQANCHMSA-N 0 0 383.444 3.401 50 30 GGEARN C=CCNC(=S)Nc1ccc2c(c1)nc(CSc1nccc(C)n1)n2C ZINC000012323601 570314237 /nfs/dbraw/zinc/31/42/37/570314237.db2.gz IEHYRCJSBNRHGP-UHFFFAOYSA-N 0 0 384.534 3.436 50 30 GGEARN C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000002875714 570314451 /nfs/dbraw/zinc/31/44/51/570314451.db2.gz IYBYCBVDTSWHJM-ZDUSSCGKSA-N 0 0 391.880 3.199 50 30 GGEARN CC(C)C1=CC(=NS(=O)(=O)c2ccccc2[N+](=O)[O-])C=C(C(C)C)C1=O ZINC000002883563 570316104 /nfs/dbraw/zinc/31/61/04/570316104.db2.gz HTBBJVJZJCDVEF-UHFFFAOYSA-N 0 0 376.434 3.472 50 30 GGEARN N#Cc1cccc(C(=O)NC2CCN(c3cc(-c4cccs4)[nH]n3)CC2)c1 ZINC000098212833 570321805 /nfs/dbraw/zinc/32/18/05/570321805.db2.gz BMLMTQBKHPFSFR-UHFFFAOYSA-N 0 0 377.473 3.409 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC ZINC000003094435 570327986 /nfs/dbraw/zinc/32/79/86/570327986.db2.gz GXEIGFRSVLDLKP-HXUWFJFHSA-N 0 0 399.487 3.489 50 30 GGEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1 ZINC000003094441 570327990 /nfs/dbraw/zinc/32/79/90/570327990.db2.gz CZDJJOSUJHDWKE-HXUWFJFHSA-N 0 0 399.487 3.489 50 30 GGEARN N#Cc1ccc(S(=O)(=O)NC[C@@H](O)c2ccc(-c3ccsc3)cc2)cc1 ZINC000575610139 570333461 /nfs/dbraw/zinc/33/34/61/570333461.db2.gz KRKGENNSAOJVIE-LJQANCHMSA-N 0 0 384.482 3.299 50 30 GGEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@H](O)c1ccc(-c2ccsc2)cc1 ZINC000575611036 570335058 /nfs/dbraw/zinc/33/50/58/570335058.db2.gz TVHXISRYCARWET-IBGZPJMESA-N 0 0 391.452 3.075 50 30 GGEARN Cc1nn(Cc2ccccc2)c(C)c1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000006233949 570346088 /nfs/dbraw/zinc/34/60/88/570346088.db2.gz BXTZDFLDSPPEJT-FYJGNVAPSA-N 0 0 382.489 3.169 50 30 GGEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)/C(=C\c3ccc(N(C)C)cc3)S2)cc1 ZINC000004119001 570358389 /nfs/dbraw/zinc/35/83/89/570358389.db2.gz WKAFOHLDKXQQKE-QTLAEQSKSA-N 0 0 393.516 3.413 50 30 GGEARN O=C1c2ccccc2C(=O)C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=C1Cl ZINC000004329528 570368287 /nfs/dbraw/zinc/36/82/87/570368287.db2.gz HKTMRQQAVNTTRC-UHFFFAOYSA-N 0 0 397.818 3.246 50 30 GGEARN C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)C1=O ZINC000071787012 570372033 /nfs/dbraw/zinc/37/20/33/570372033.db2.gz DGYMXPNKOXGDFC-ZYRJRNQGSA-N 0 0 376.493 3.093 50 30 GGEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2)cc1 ZINC000012970070 570374285 /nfs/dbraw/zinc/37/42/85/570374285.db2.gz LURRMFVHAIXNRM-QUCCMNQESA-N 0 0 393.439 3.453 50 30 GGEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2)cc1 ZINC000012970066 570374564 /nfs/dbraw/zinc/37/45/64/570374564.db2.gz LURRMFVHAIXNRM-ICSRJNTNSA-N 0 0 393.439 3.453 50 30 GGEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000004936719 570375591 /nfs/dbraw/zinc/37/55/91/570375591.db2.gz WYEZDKBTZQMRAG-LUKYLMHMSA-N 0 0 396.491 3.297 50 30 GGEARN CN(C)/C=C(\C(=O)c1ccc(F)c(F)c1)c1nnnn1-c1ccc(Cl)cc1 ZINC000004452652 570375673 /nfs/dbraw/zinc/37/56/73/570375673.db2.gz RYCFYUPIVIKWIZ-GXDHUFHOSA-N 0 0 389.793 3.379 50 30 GGEARN COC(=O)c1ccc(COc2ccc(/C=C/C(C)=N\NC(N)=S)cc2)cc1 ZINC000004954285 570381240 /nfs/dbraw/zinc/38/12/40/570381240.db2.gz VNMLLSNSUDHLNN-RWUOWIBZSA-N 0 0 383.473 3.275 50 30 GGEARN CCOC1(OCC)[C@H](c2ccccc2OC)C(C#N)(C#N)C1(OCC)OCC ZINC000004568242 570384957 /nfs/dbraw/zinc/38/49/57/570384957.db2.gz XETJQUFZPCDIRM-GOSISDBHSA-N 0 0 388.464 3.365 50 30 GGEARN CCOC1(OCC)[C@H](c2ccc(OC)cc2)C(C#N)(C#N)C1(OCC)OCC ZINC000004568238 570385102 /nfs/dbraw/zinc/38/51/02/570385102.db2.gz HZCNWVPDBKAQBU-GOSISDBHSA-N 0 0 388.464 3.365 50 30 GGEARN O=C(NCC#CCOc1cccc(C(F)(F)F)c1)[C@@H]1COc2ccccc2O1 ZINC000090610470 570385849 /nfs/dbraw/zinc/38/58/49/570385849.db2.gz NVGCWAKDHSQHHV-SFHVURJKSA-N 0 0 391.345 3.044 50 30 GGEARN CC(=O)Nc1ccc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1 ZINC000090610454 570385965 /nfs/dbraw/zinc/38/59/65/570385965.db2.gz MUMTYGLMLCMQIJ-UHFFFAOYSA-N 0 0 390.361 3.476 50 30 GGEARN CN(C)c1ccc([C@@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)cc1 ZINC000004615497 570388051 /nfs/dbraw/zinc/38/80/51/570388051.db2.gz CZWALWSGPQPRHA-ZCLUNYJNSA-N 0 0 375.432 3.261 50 30 GGEARN C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC ZINC000002910552 570397300 /nfs/dbraw/zinc/39/73/00/570397300.db2.gz HVABMJUEOBZCEA-BOPFTXTBSA-N 0 0 396.830 3.454 50 30 GGEARN COC(=O)c1cc(OC)c(OC)cc1NC(C)=C1C(=O)CC(C)(C)CC1=O ZINC000004741321 570400871 /nfs/dbraw/zinc/40/08/71/570400871.db2.gz ZDXPMAWQKQYYHI-UHFFFAOYSA-N 0 0 375.421 3.135 50 30 GGEARN N#Cc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004754904 570403130 /nfs/dbraw/zinc/40/31/30/570403130.db2.gz KRPZVCGQQKOQMT-XQNSMLJCSA-N 0 0 390.495 3.170 50 30 GGEARN CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004793220 570406055 /nfs/dbraw/zinc/40/60/55/570406055.db2.gz FNIRMOZQRJAJFJ-UHFFFAOYSA-N 0 0 377.400 3.070 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000006428348 570412661 /nfs/dbraw/zinc/41/26/61/570412661.db2.gz FFHHLHVHSYFRTK-DJJJIMSYSA-N 0 0 397.427 3.136 50 30 biogenic GGEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccc([C@@H](O)c2cccs2)s1 ZINC000090750146 570414292 /nfs/dbraw/zinc/41/42/92/570414292.db2.gz HTFQVUVNOZSHFC-KRWDZBQOSA-N 0 0 397.481 3.018 50 30 GGEARN COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(OC)c1OC ZINC000025580077 570416433 /nfs/dbraw/zinc/41/64/33/570416433.db2.gz YJKWILITSHOYKK-HZHRSRAPSA-N 0 0 383.492 3.173 50 30 GGEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1 ZINC000004906501 570416734 /nfs/dbraw/zinc/41/67/34/570416734.db2.gz SWNPPFORCSCUQH-IBGZPJMESA-N 0 0 381.428 3.310 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)cc1OC ZINC000004915810 570418076 /nfs/dbraw/zinc/41/80/76/570418076.db2.gz NPCPCLNEDJZBPD-NVXWUHKLSA-N 0 0 393.439 3.414 50 30 GGEARN CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000005112042 570420006 /nfs/dbraw/zinc/42/00/06/570420006.db2.gz ILTNFXHSADZEMW-CIAFOILYSA-N 0 0 396.403 3.157 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004986727 570421440 /nfs/dbraw/zinc/42/14/40/570421440.db2.gz KCDPBNLUCYPWGH-NVXWUHKLSA-N 0 0 391.423 3.428 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004986724 570421556 /nfs/dbraw/zinc/42/15/56/570421556.db2.gz KCDPBNLUCYPWGH-WBVHZDCISA-N 0 0 391.423 3.428 50 30 GGEARN COC(=O)[C@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 ZINC000005209734 570431373 /nfs/dbraw/zinc/43/13/73/570431373.db2.gz CZJGRBUVNJRWNB-CTJICSLTSA-N 0 0 395.242 3.467 50 30 GGEARN CCOC(=O)n1c2c(nc1NC(=S)NN=Cc1ccc(F)cc1)CCCC2 ZINC000005401743 570437827 /nfs/dbraw/zinc/43/78/27/570437827.db2.gz FINNNLCYCVYJKV-RGVLZGJSSA-N 0 0 389.456 3.226 50 30 GGEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)cc2)c2ccccc21 ZINC000001889110 570438986 /nfs/dbraw/zinc/43/89/86/570438986.db2.gz KNZDABWXIBPSSL-MSUUIHNZSA-N 0 0 382.803 3.003 50 30 GGEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000005445755 570439962 /nfs/dbraw/zinc/43/99/62/570439962.db2.gz NFSIVBLWVXWDNZ-LJQANCHMSA-N 0 0 379.412 3.468 50 30 GGEARN CC(=O)OCc1c2c(ccc1OC(C)=O)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000011865371 570440414 /nfs/dbraw/zinc/44/04/14/570440414.db2.gz LXBPSIKMDKXMGP-UWVJOHFNSA-N 0 0 396.351 3.020 50 30 biogenic GGEARN COc1cc(C=NN2C(=S)N=NC2c2ccccc2)cc(OC)c1OC(C)=O ZINC000252429396 570442425 /nfs/dbraw/zinc/44/24/25/570442425.db2.gz KNWGYKQWHSVXAE-UHFFFAOYSA-N 0 0 398.444 3.059 50 30 GGEARN CC(=O)OCC(=O)[C@]12O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253527913 570445112 /nfs/dbraw/zinc/44/51/12/570445112.db2.gz QZHWBQCNOKNTPO-NQEDKIGKSA-N 0 0 386.488 3.398 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005931278 570461929 /nfs/dbraw/zinc/46/19/29/570461929.db2.gz IJWSIDZBHGDCNU-AWEZNQCLSA-N 0 0 382.489 3.478 50 30 GGEARN COc1ccc2c(c1)[nH]c1c2[nH]c(=O)n(N=Cc2ccc(C(C)C)cc2)c1=O ZINC000005164268 570469610 /nfs/dbraw/zinc/46/96/10/570469610.db2.gz IUTAUHIKMQVVMT-SSDVNMTOSA-N 0 0 376.416 3.185 50 30 GGEARN COc1cccc(C2N=NC(=S)N2N=C[C@H]2c3ccccc3CC[C@@H]2O)c1 ZINC000006647530 570485863 /nfs/dbraw/zinc/48/58/63/570485863.db2.gz MAZBWPJOOWNMFS-KQWOTGNYSA-N 0 0 380.473 3.167 50 30 GGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)cc1 ZINC000006786265 570493326 /nfs/dbraw/zinc/49/33/26/570493326.db2.gz ZVUQXRGAZRWJFQ-GOSISDBHSA-N 0 0 383.400 3.069 50 30 GGEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006812974 570494907 /nfs/dbraw/zinc/49/49/07/570494907.db2.gz YVBSJJMPXCJKEJ-SFHVURJKSA-N 0 0 396.399 3.128 50 30 GGEARN CCc1ccc(OCCCOc2c(/C=N/NC(N)=S)cccc2OC)cc1 ZINC000006604448 570495317 /nfs/dbraw/zinc/49/53/17/570495317.db2.gz OWNMSNBRKMLDQM-HYARGMPZSA-N 0 0 387.505 3.273 50 30 GGEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000006819644 570495381 /nfs/dbraw/zinc/49/53/81/570495381.db2.gz SQPSETRAOXYUPH-WBVHZDCISA-N 0 0 393.439 3.414 50 30 GGEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4F)c(=O)n3n2)cc1 ZINC000002703807 570505580 /nfs/dbraw/zinc/50/55/80/570505580.db2.gz ZJTGQJCLYZRCMV-ATVHPVEESA-N 0 0 379.416 3.070 50 30 GGEARN CCOc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(N(C)C)cc3)NC2=O)cc1 ZINC000005214324 570512103 /nfs/dbraw/zinc/51/21/03/570512103.db2.gz BCBBFXHPTFDVOM-VZMFNRANSA-N 0 0 396.516 3.316 50 30 GGEARN N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000006661530 570524081 /nfs/dbraw/zinc/52/40/81/570524081.db2.gz GWKLXTWUYRFQML-UHFFFAOYSA-N 0 0 382.420 3.376 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000008741422 570538948 /nfs/dbraw/zinc/53/89/48/570538948.db2.gz ZWVDHDZYXWLCMP-QGZVFWFLSA-N 0 0 377.425 3.317 50 30 GGEARN CCCCc1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005271820 570547522 /nfs/dbraw/zinc/54/75/22/570547522.db2.gz LXLUPOPHDQQEKM-CMQBPOAVSA-N 0 0 392.546 3.041 50 30 GGEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000005274795 570547837 /nfs/dbraw/zinc/54/78/37/570547837.db2.gz SLQYJIHUTAGQFZ-GOSISDBHSA-N 0 0 381.407 3.486 50 30 GGEARN CC(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005321880 570558707 /nfs/dbraw/zinc/55/87/07/570558707.db2.gz VVZYWGFNBGZDDS-YUMLTWSLSA-N 0 0 394.562 3.458 50 30 GGEARN COc1cc2c(cc1OC)CN(CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000005346574 570561457 /nfs/dbraw/zinc/56/14/57/570561457.db2.gz LGMNNNVGPHRLOZ-UHFFFAOYSA-N 0 0 385.851 3.226 50 30 GGEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000006740811 570562743 /nfs/dbraw/zinc/56/27/43/570562743.db2.gz HMYOKURBOUVVSX-SFHVURJKSA-N 0 0 398.846 3.054 50 30 GGEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000006740810 570563093 /nfs/dbraw/zinc/56/30/93/570563093.db2.gz HMYOKURBOUVVSX-GOSISDBHSA-N 0 0 398.846 3.054 50 30 GGEARN CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C#N)cc1 ZINC000005373424 570568902 /nfs/dbraw/zinc/56/89/02/570568902.db2.gz OYOYLVXXLBTPBW-UHFFFAOYSA-N 0 0 395.440 3.224 50 30 GGEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccco2)c1 ZINC000005382170 570569579 /nfs/dbraw/zinc/56/95/79/570569579.db2.gz XMDOOIZYUXVQLX-KGENOOAVSA-N 0 0 383.429 3.234 50 30 GGEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3cccs3)nc2C#N)CC1 ZINC000006756549 570573584 /nfs/dbraw/zinc/57/35/84/570573584.db2.gz RHQRIOYRJNJHPB-UHFFFAOYSA-N 0 0 394.456 3.246 50 30 GGEARN COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)c1 ZINC000097759511 570573831 /nfs/dbraw/zinc/57/38/31/570573831.db2.gz WGWDBMPSDCGWMQ-BSBNDGSWSA-N 0 0 387.436 3.424 50 30 GGEARN Cc1nnsc1-c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C1CC1 ZINC000004334309 570574850 /nfs/dbraw/zinc/57/48/50/570574850.db2.gz HAFWJMVLAFUSMR-UHFFFAOYSA-N 0 0 382.474 3.287 50 30 GGEARN C[S+](C)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000038528862 570580248 /nfs/dbraw/zinc/58/02/48/570580248.db2.gz GISJUEDVTKUNEK-IBGZPJMESA-O 0 0 386.493 3.246 50 30 GGEARN CC(=O)Nc1ccc(C(=O)C=C2NCCc3cc4c(cc32)OCCCO4)cc1 ZINC000005451339 570599546 /nfs/dbraw/zinc/59/95/46/570599546.db2.gz UIWOIOLVQQBCNS-UYRXBGFRSA-N 0 0 378.428 3.176 50 30 GGEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1 ZINC000006813288 570617042 /nfs/dbraw/zinc/61/70/42/570617042.db2.gz HCELGSIXCYVLCY-LJQANCHMSA-N 0 0 397.427 3.378 50 30 GGEARN CCOC(=O)[C@@]1(C)C(=NNc2ccccc2Cl)C(=O)C(=O)N1c1ccccc1 ZINC000012412366 570656545 /nfs/dbraw/zinc/65/65/45/570656545.db2.gz SNJFPRTZCVKAJF-AKWGVZKHSA-N 0 0 399.834 3.046 50 30 GGEARN Cc1nc(-c2ccc(Cl)cc2)n(Cc2ccc(C#N)cc2)c(=O)c1CCO ZINC000169754383 570660965 /nfs/dbraw/zinc/66/09/65/570660965.db2.gz HELVXJSNPHIUQB-UHFFFAOYSA-N 0 0 379.847 3.327 50 30 GGEARN COc1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc1OC ZINC000004608037 570662014 /nfs/dbraw/zinc/66/20/14/570662014.db2.gz DDZZCJKQIUANGJ-XQNSMLJCSA-N 0 0 394.475 3.136 50 30 GGEARN FC(F)(F)c1ccccc1C=NN1C(=S)NNC1=C1N=NC2=C1CCC2 ZINC000005626306 570675603 /nfs/dbraw/zinc/67/56/03/570675603.db2.gz PNJJBBZOYOBLPN-DNTJNYDQSA-N 0 0 378.383 3.347 50 30 GGEARN COCCN1COc2ccc3c(c2C1)O/C(=C\c1ccc(OC)c(OC)c1)C3=O ZINC000012442518 570677369 /nfs/dbraw/zinc/67/73/69/570677369.db2.gz HZMNGKWJUGTDIL-JAIQZWGSSA-N 0 0 397.427 3.118 50 30 biogenic GGEARN Cc1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c43)C2=O)ccc1F ZINC000002685093 570679323 /nfs/dbraw/zinc/67/93/23/570679323.db2.gz ZGSZQSIFFOSZBI-UHFFFAOYSA-N 0 0 385.372 3.204 50 30 GGEARN Cc1cc(F)ccc1S(=O)(=O)ON1C(=O)c2cccc3cccc(c32)C1=O ZINC000002685095 570679338 /nfs/dbraw/zinc/67/93/38/570679338.db2.gz VAMYYEHHWYEPEH-UHFFFAOYSA-N 0 0 385.372 3.204 50 30 GGEARN N#Cc1cccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)c1 ZINC000004624395 570681861 /nfs/dbraw/zinc/68/18/61/570681861.db2.gz WSFRLYLPFXCSLZ-UHFFFAOYSA-N 0 0 375.457 3.253 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c1 ZINC000005799815 570692942 /nfs/dbraw/zinc/69/29/42/570692942.db2.gz KDHUKQMDHZGILD-YDJIHCHBSA-N 0 0 394.471 3.069 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c1 ZINC000005799841 570692971 /nfs/dbraw/zinc/69/29/71/570692971.db2.gz KDHUKQMDHZGILD-NHFXJNLRSA-N 0 0 394.471 3.069 50 30 GGEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)cc1 ZINC000005799637 570693043 /nfs/dbraw/zinc/69/30/43/570693043.db2.gz INDHTQWGQOMIFM-IFXJQAMLSA-N 0 0 381.428 3.044 50 30 GGEARN Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S1 ZINC000006896035 570694193 /nfs/dbraw/zinc/69/41/93/570694193.db2.gz CNATWOCLFCYFDM-ZDLGFXPLSA-N 0 0 390.468 3.327 50 30 GGEARN COc1ccccc1C(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000003646882 570699335 /nfs/dbraw/zinc/69/93/35/570699335.db2.gz XUOLAGHFEIGMAG-UHFFFAOYSA-N 0 0 392.323 3.125 50 30 GGEARN COc1cc(OC)cc(-c2nc(SCC(=O)Nc3ccccc3C#N)n[nH]2)c1 ZINC000004385308 570726641 /nfs/dbraw/zinc/72/66/41/570726641.db2.gz ZZLIVXBJESAZDP-UHFFFAOYSA-N 0 0 395.444 3.091 50 30 GGEARN Cc1nc(-c2ccccc2)sc1CCNC(=O)C(=O)Nc1ccccc1C#N ZINC000004392575 570728703 /nfs/dbraw/zinc/72/87/03/570728703.db2.gz WCPCHEOODJMTJU-UHFFFAOYSA-N 0 0 390.468 3.288 50 30 GGEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C=O)[C@@H]3CC[C@@]12C ZINC000254821484 570736528 /nfs/dbraw/zinc/73/65/28/570736528.db2.gz QFLMESOQPFFEMD-NGJIECEZSA-N 0 0 386.488 3.446 50 30 GGEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)c1 ZINC000013119694 570746872 /nfs/dbraw/zinc/74/68/72/570746872.db2.gz QSCBOCKJRCDPMH-LJQANCHMSA-N 0 0 390.395 3.462 50 30 GGEARN C#CCn1c2ccc(C)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100875070 570778810 /nfs/dbraw/zinc/77/88/10/570778810.db2.gz NEUGTERYJHDCGG-DQRAZIAOSA-N 0 0 396.468 3.411 50 30 GGEARN COc1ccc(/C=N/N=C2/SCC(=O)N2Cc2ccccc2C)c(OC)c1 ZINC000100902494 570779783 /nfs/dbraw/zinc/77/97/83/570779783.db2.gz ODBIMHXYBOBFRN-KYPJYIKXSA-N 0 0 383.473 3.478 50 30 GGEARN CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@@]4(C)[C@H]12 ZINC000257350725 570785498 /nfs/dbraw/zinc/78/54/98/570785498.db2.gz ZPMXXAQAMXLLIS-BYSUWDLASA-N 0 0 388.504 3.476 50 30 GGEARN CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@@H]12 ZINC000257350728 570785503 /nfs/dbraw/zinc/78/55/03/570785503.db2.gz ZPMXXAQAMXLLIS-MIVORHSLSA-N 0 0 388.504 3.476 50 30 GGEARN C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@@H](O)[C@@H]2[C@]2(C)CCC(=O)C=C12 ZINC000257355431 570785540 /nfs/dbraw/zinc/78/55/40/570785540.db2.gz AQKQDPGSWSFRHL-IRWUYFHFSA-N 0 0 378.484 3.005 50 30 GGEARN CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]21C ZINC000257355278 570785557 /nfs/dbraw/zinc/78/55/57/570785557.db2.gz AAPZMQVULRVUEU-JQCRSJHRSA-N 0 0 398.499 3.324 50 30 GGEARN COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C ZINC000257357230 570785760 /nfs/dbraw/zinc/78/57/60/570785760.db2.gz MUEWDRZQJYONPW-VFTPEDAPSA-N 0 0 390.520 3.293 50 30 GGEARN O=C(NCc1ccc2c(c1)OCO2)c1ccc(C#CC2(O)CCCCC2)cc1 ZINC000022109403 570793152 /nfs/dbraw/zinc/79/31/52/570793152.db2.gz RNTKAAYJYBZDKR-UHFFFAOYSA-N 0 0 377.440 3.392 50 30 GGEARN O=C(CSc1nnc(-c2c[nH]c3ccccc32)n1Cc1ccccc1)NO ZINC000004270232 570793567 /nfs/dbraw/zinc/79/35/67/570793567.db2.gz MOMBARHCBKNHPI-UHFFFAOYSA-N 0 0 379.445 3.072 50 30 GGEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005931279 570804990 /nfs/dbraw/zinc/80/49/90/570804990.db2.gz OVWOFPLJIOKSQL-HNNXBMFYSA-N 0 0 382.489 3.478 50 30 GGEARN COc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1O ZINC000101140850 570815837 /nfs/dbraw/zinc/81/58/37/570815837.db2.gz UOSSSJBFJUHSDY-UHFFFAOYSA-N 0 0 387.395 3.172 50 30 biogenic GGEARN CCOC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000001821818 570819535 /nfs/dbraw/zinc/81/95/35/570819535.db2.gz QSIIDEAKIOJSEV-FXBPSFAMSA-N 0 0 396.476 3.360 50 30 GGEARN CS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000004518014 570834488 /nfs/dbraw/zinc/83/44/88/570834488.db2.gz JWNCYWMWPCSSMA-UHFFFAOYSA-N 0 0 383.454 3.338 50 30 GGEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(F)cc4)c(=O)n3n2)cc1 ZINC000003649286 570880772 /nfs/dbraw/zinc/88/07/72/570880772.db2.gz OECWGDRDKOGPJL-ATVHPVEESA-N 0 0 379.416 3.070 50 30 GGEARN O=C1C(=O)N(c2nncs2)[C@H](c2ccccc2F)C1=C([O-])c1cccs1 ZINC000104173583 570896429 /nfs/dbraw/zinc/89/64/29/570896429.db2.gz APFVSGNJGVJFPB-MNWMYKRDSA-N 0 0 387.417 3.365 50 30 GGEARN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccccc3)S2)cc1 ZINC000004572990 570897554 /nfs/dbraw/zinc/89/75/54/570897554.db2.gz MLHVQYMXHAOBFI-HZSHHLKBSA-N 0 0 397.456 3.063 50 30 GGEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1 ZINC000104217557 570897579 /nfs/dbraw/zinc/89/75/79/570897579.db2.gz PBXVSAUVORPGEX-UYTDBDHRSA-N 0 0 383.429 3.050 50 30 GGEARN O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000015894498 570908025 /nfs/dbraw/zinc/90/80/25/570908025.db2.gz KWZWRKYEOGAXSW-BPNFLLTHSA-N 0 0 392.546 3.258 50 30 GGEARN COc1ccc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)sc2c1 ZINC000004583420 570914270 /nfs/dbraw/zinc/91/42/70/570914270.db2.gz MTBSOWCYHKNARN-UHFFFAOYSA-N 0 0 378.457 3.139 50 30 GGEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2)cc1 ZINC000016737214 570932076 /nfs/dbraw/zinc/93/20/76/570932076.db2.gz HUZKUWIDLOJSHY-HXUWFJFHSA-N 0 0 395.455 3.436 50 30 GGEARN N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000003372256 570934716 /nfs/dbraw/zinc/93/47/16/570934716.db2.gz VATQSJOTDDTADL-UHFFFAOYSA-N 0 0 375.388 3.302 50 30 GGEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(O)c(OCC)c2)cc1 ZINC000006876050 570939566 /nfs/dbraw/zinc/93/95/66/570939566.db2.gz GELXSPMEBRVLDA-UDWIEESQSA-N 0 0 399.476 3.314 50 30 GGEARN Cc1nc(N=NCc2cccnc2)sc1C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004746632 570958247 /nfs/dbraw/zinc/95/82/47/570958247.db2.gz ZMVNBDCOMKGJSY-VXLYETTFSA-N 0 0 382.405 3.453 50 30 GGEARN Fc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000004747610 570959499 /nfs/dbraw/zinc/95/94/99/570959499.db2.gz WTFLKDFPEKNHTP-HYARGMPZSA-N 0 0 393.426 3.037 50 30 GGEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@@H](C)C3CC3)nc2c1=O ZINC000072420950 570971908 /nfs/dbraw/zinc/97/19/08/570971908.db2.gz BAPYGRAANVQNPW-ZDUSSCGKSA-N 0 0 380.448 3.087 50 30 GGEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCCCC3)nc2c1=O ZINC000072474177 570972022 /nfs/dbraw/zinc/97/20/22/570972022.db2.gz DCNGJBVNUVOBOO-UHFFFAOYSA-N 0 0 380.448 3.185 50 30 GGEARN Cc1ccc2nc(NC3=NCN(Cc4ccccc4Cl)CN3)nc(C)c2c1 ZINC000019320765 570974686 /nfs/dbraw/zinc/97/46/86/570974686.db2.gz YCEITWLIIKYBMJ-UHFFFAOYSA-N 0 0 380.883 3.498 50 30 GGEARN COc1cccc(C=NNc2[nH]c(=O)nnc2C)c1OCc1ccccc1Cl ZINC000011340512 570974852 /nfs/dbraw/zinc/97/48/52/570974852.db2.gz HAEFCXHRSPQXPD-UFFVCSGVSA-N 0 0 399.838 3.160 50 30 GGEARN CC(=O)Nc1ccc2[nH]c(=NC=C3C(=O)Oc4ccccc4C3=O)sc2c1 ZINC000044827565 570978337 /nfs/dbraw/zinc/97/83/37/570978337.db2.gz MGLUEPJICUVUSW-LCYFTJDESA-N 0 0 379.397 3.352 50 30 GGEARN COC(=O)c1ccc(C(=O)OC)c(NC=CC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000044843645 570980281 /nfs/dbraw/zinc/98/02/81/570980281.db2.gz YRRZESFKXBKHFZ-MDZDMXLPSA-N 0 0 399.399 3.086 50 30 GGEARN COc1cc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000044973897 570985125 /nfs/dbraw/zinc/98/51/25/570985125.db2.gz BUPRLLLXHLOXCY-AWEZNQCLSA-N 0 0 399.472 3.347 50 30 GGEARN Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000044974064 570985574 /nfs/dbraw/zinc/98/55/74/570985574.db2.gz MSCGHUZGANDZAT-INIZCTEOSA-N 0 0 379.416 3.008 50 30 GGEARN N#Cc1ccc(CN2CCN([C@@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000023247720 570992549 /nfs/dbraw/zinc/99/25/49/570992549.db2.gz CCLPYVDVEVSSEY-HSZRJFAPSA-N 0 0 388.515 3.040 50 30 GGEARN COc1cccc2cc(C(=O)N[C@H]3CC[C@H](Oc4nccnc4C#N)CC3)oc21 ZINC000252552516 570995222 /nfs/dbraw/zinc/99/52/22/570995222.db2.gz UUUYTSKRCCURSM-SHTZXODSSA-N 0 0 392.415 3.223 50 30 GGEARN C=CCNc1ccccc1C(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1 ZINC000065433714 571000666 /nfs/dbraw/zinc/00/06/66/571000666.db2.gz BLXNPLPSIUYOEJ-QFBILLFUSA-N 0 0 380.444 3.004 50 30 GGEARN N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000019834967 571021139 /nfs/dbraw/zinc/02/11/39/571021139.db2.gz JBNQVXGWMMCSQL-UHFFFAOYSA-N 0 0 391.353 3.206 50 30 GGEARN COc1ccc2[nH]c3c(nc(C)n(/N=C/c4ccc(OC)c(OC)c4)c3=O)c2c1 ZINC000002210279 571030450 /nfs/dbraw/zinc/03/04/50/571030450.db2.gz SSQDQDFFNSIPCX-SSDVNMTOSA-N 0 0 392.415 3.094 50 30 GGEARN CC(=O)N1CCc2c(C#N)c(NC(=O)COc3ccc(Cl)cc3)sc2C1 ZINC000004275241 571040679 /nfs/dbraw/zinc/04/06/79/571040679.db2.gz BNFBMSZYKRWWEB-UHFFFAOYSA-N 0 0 389.864 3.195 50 30 GGEARN Cc1cccc(CN2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)CC2)c1 ZINC000055369942 1406941730 /nfs/dbraw/zinc/94/17/30/1406941730.db2.gz CWSRUYBGWXKKOW-UHFFFAOYSA-N 0 0 376.500 3.075 50 30 GGEARN COC(=O)c1ccc(/N=C2\C=C(N3CCCC3)C(=O)c3cccc(O)c32)cc1 ZINC000002229238 1398305225 /nfs/dbraw/zinc/30/52/25/1398305225.db2.gz HTDTZIYGJSAWDF-HAVVHWLPSA-N 0 0 376.412 3.476 50 30 GGEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000002253682 1398305345 /nfs/dbraw/zinc/30/53/45/1398305345.db2.gz TWLQIXAPRLCOOA-DHRITJCHSA-N 0 0 386.459 3.435 50 30 GGEARN CCOc1ccc(/C=N/n2c(C)nc3c4ccccc4[nH]c3c2=O)cc1OC ZINC000002267384 1398306631 /nfs/dbraw/zinc/30/66/31/1398306631.db2.gz JKWHSEYSBXISMW-WSDLNYQXSA-N 0 0 376.416 3.476 50 30 GGEARN CCCN(CCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)O[C@@H](C)COC ZINC000002326496 1398307055 /nfs/dbraw/zinc/30/70/55/1398307055.db2.gz GFNAPRNKVNGSSL-HOTGVXAUSA-N 0 0 384.480 3.441 50 30 GGEARN CCCN(CCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)O[C@@H](C)COC ZINC000002326495 1398307271 /nfs/dbraw/zinc/30/72/71/1398307271.db2.gz GFNAPRNKVNGSSL-JKSUJKDBSA-N 0 0 384.480 3.441 50 30 GGEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc21 ZINC000002373957 1398308868 /nfs/dbraw/zinc/30/88/68/1398308868.db2.gz AARFARKWXJXHBX-JHAVZTMOSA-N 0 0 376.420 3.170 50 30 GGEARN CC(=O)c1ccc(N2C(=O)[C@](O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002389767 1398309532 /nfs/dbraw/zinc/30/95/32/1398309532.db2.gz IZFRHVGXLVTGBH-SFHVURJKSA-N 0 0 381.350 3.172 50 30 GGEARN C=CCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000002391127 1398309757 /nfs/dbraw/zinc/30/97/57/1398309757.db2.gz WDDQNJXZJNUMHK-SSDVNMTOSA-N 0 0 376.445 3.026 50 30 GGEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002409520 1398310543 /nfs/dbraw/zinc/31/05/43/1398310543.db2.gz FQMFTPTXPWVJCI-DHRITJCHSA-N 0 0 399.458 3.116 50 30 GGEARN CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000002415137 1398310677 /nfs/dbraw/zinc/31/06/77/1398310677.db2.gz KXTPLPWPHBUPDZ-KRWDZBQOSA-N 0 0 395.507 3.112 50 30 GGEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2C1 ZINC000002918259 1398320896 /nfs/dbraw/zinc/32/08/96/1398320896.db2.gz LXEQDYVKCQHRBH-GFCCVEGCSA-N 0 0 393.468 3.369 50 30 GGEARN Cc1c(/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000004004562 1398377066 /nfs/dbraw/zinc/37/70/66/1398377066.db2.gz MZZNBUZOLRHTGQ-FYJGNVAPSA-N 0 0 379.420 3.209 50 30 GGEARN CN1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2nc3ccccc3s2)CC1 ZINC000004106518 1398380565 /nfs/dbraw/zinc/38/05/65/1398380565.db2.gz FYYPXVZPVQAMLL-DEDYPNTBSA-N 0 0 396.476 3.402 50 30 GGEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(N(C)C)cc3)sc2C1 ZINC000004189968 1398382723 /nfs/dbraw/zinc/38/27/23/1398382723.db2.gz RELPTTKAPXEXCL-UHFFFAOYSA-N 0 0 398.488 3.453 50 30 GGEARN N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000004276270 1398389196 /nfs/dbraw/zinc/38/91/96/1398389196.db2.gz HZLMECUUWJAIAM-UHFFFAOYSA-N 0 0 389.502 3.437 50 30 GGEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3nc4ccccc4s3)sc2C1 ZINC000004303085 1398390283 /nfs/dbraw/zinc/39/02/83/1398390283.db2.gz GUPJBBNSOMRCGW-UHFFFAOYSA-N 0 0 382.470 3.386 50 30 GGEARN C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1OCC ZINC000004616518 1398401832 /nfs/dbraw/zinc/40/18/32/1398401832.db2.gz FFZRRHQHRDEKTJ-NBVRZTHBSA-N 0 0 381.453 3.495 50 30 GGEARN C=C(C)C#CCC(C(=O)OCC)=C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004956836 1398408362 /nfs/dbraw/zinc/40/83/62/1398408362.db2.gz ASTSEMDCISWGNP-JCVFKXLGSA-N 0 0 386.364 3.360 50 30 GGEARN CC(=O)Oc1ccc(C=NN=c2cc(N3CCCC3)[nH]c(N3CCCC3)n2)cc1 ZINC000005093907 1398414057 /nfs/dbraw/zinc/41/40/57/1398414057.db2.gz NNAMLFWMERZCFZ-PXLXIMEGSA-N 0 0 394.479 3.048 50 30 GGEARN C=CCCC(=O)N1CC[C@]2(C1)CCCN(Cc1cccc(OC)c1OC)C2=O ZINC000012092823 1399027790 /nfs/dbraw/zinc/02/77/90/1399027790.db2.gz HNOJBNKSUMLURR-QFIPXVFZSA-N 0 0 386.492 3.011 50 30 GGEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)C2CC2)n1C ZINC000012217312 1399033862 /nfs/dbraw/zinc/03/38/62/1399033862.db2.gz JLWURCLQGZFUBK-HNNXBMFYSA-N 0 0 376.913 3.470 50 30 GGEARN C=CCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1 ZINC000012472790 1399044610 /nfs/dbraw/zinc/04/46/10/1399044610.db2.gz RMXWNDDOFNJIIP-UHFFFAOYSA-N 0 0 382.464 3.030 50 30 GGEARN C=CCNC(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1 ZINC000012588835 1399049833 /nfs/dbraw/zinc/04/98/33/1399049833.db2.gz DJGJFUSYBJNCGU-UHFFFAOYSA-N 0 0 386.431 3.199 50 30 GGEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3CCOCC3)sc2C1 ZINC000019799477 1399338845 /nfs/dbraw/zinc/33/88/45/1399338845.db2.gz WOFNWSYQGGEDJA-AWEZNQCLSA-N 0 0 375.538 3.432 50 30 GGEARN CCCCOc1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)cc1 ZINC000019809381 1399338960 /nfs/dbraw/zinc/33/89/60/1399338960.db2.gz NWOLPRWVYVDVTA-UHFFFAOYSA-N 0 0 381.461 3.317 50 30 GGEARN CCOC(=O)CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000019999481 1399340223 /nfs/dbraw/zinc/34/02/23/1399340223.db2.gz KCMZODOVOPXPDX-UHFFFAOYSA-N 0 0 375.494 3.060 50 30 GGEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1 ZINC000020057834 1399341452 /nfs/dbraw/zinc/34/14/52/1399341452.db2.gz MXVXICFKAZCHGN-UHFFFAOYSA-N 0 0 377.492 3.364 50 30 GGEARN N#Cc1nc(Cc2cccc3ccccc32)oc1NCCCN1CCOCC1 ZINC000020392540 1399346022 /nfs/dbraw/zinc/34/60/22/1399346022.db2.gz WMHQXDTZWIMGSL-UHFFFAOYSA-N 0 0 376.460 3.424 50 30 GGEARN CCN(CC)C(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n(C)n1 ZINC000020606063 1399350071 /nfs/dbraw/zinc/35/00/71/1399350071.db2.gz YNUOPWHCOSLQRV-GFCCVEGCSA-N 0 0 399.520 3.212 50 30 GGEARN CN1CCc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2C1 ZINC000020648736 1399351597 /nfs/dbraw/zinc/35/15/97/1399351597.db2.gz PVIWHHQOWUIETQ-UHFFFAOYSA-N 0 0 380.517 3.070 50 30 GGEARN N#Cc1c2c(c3nncn3c1NCc1cccnc1)CN(Cc1ccccc1)CC2 ZINC000020678028 1399352063 /nfs/dbraw/zinc/35/20/63/1399352063.db2.gz RZDVTKHVKWIXLN-UHFFFAOYSA-N 0 0 395.470 3.166 50 30 GGEARN Cc1ccc(C)c2c(=O)cc(CN3CCN(Cc4cccc(C#N)c4)CC3)[nH]c12 ZINC000091725197 1410079109 /nfs/dbraw/zinc/07/91/09/1410079109.db2.gz ABFQCVXDLWRYPC-UHFFFAOYSA-N 0 0 386.499 3.334 50 30 GGEARN CC(C)C[C@H](C(=O)Nc1n[nH]c(C(F)(F)F)n1)N1Cc2ccccc2C1=O ZINC000095476840 1410314060 /nfs/dbraw/zinc/31/40/60/1410314060.db2.gz YJYCMVOPCNQXJF-GFCCVEGCSA-N 0 0 381.358 3.482 50 30 GGEARN CCCCc1nc(OCC(=O)NCc2ccco2)c(C#N)c2c1COC(C)(C)C2 ZINC000095479392 1410314458 /nfs/dbraw/zinc/31/44/58/1410314458.db2.gz GHQHBHSFBMTPTA-UHFFFAOYSA-N 0 0 397.475 3.435 50 30 GGEARN COc1cccc(N=C2NC(=O)SC2=Cc2cccc(OCC(N)=O)c2)c1 ZINC000095479562 1410314602 /nfs/dbraw/zinc/31/46/02/1410314602.db2.gz YTCUITOSJSRCAX-CXUHLZMHSA-N 0 0 383.429 3.291 50 30 GGEARN C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)C(C)C)ccc32)CC1 ZINC000095481247 1410314813 /nfs/dbraw/zinc/31/48/13/1410314813.db2.gz SHJNNVRWKKSYGE-FQEVSTJZSA-N 0 0 398.507 3.082 50 30 GGEARN CN(C)/C=C1\C(=O)c2ccc(Cl)cc2N(Cc2ccccc2F)S1(=O)=O ZINC000103132093 1410830254 /nfs/dbraw/zinc/83/02/54/1410830254.db2.gz NOEOMVAVSWAUHQ-GZTJUZNOSA-N 0 0 394.855 3.415 50 30 GGEARN COc1ccc(CN2C(=O)CSC2=NN=Cc2cccc(OC)c2OC)cc1 ZINC000252679993 1433864208 /nfs/dbraw/zinc/86/42/08/1433864208.db2.gz UNZWXBYGPSZAHE-UHFFFAOYSA-N 0 0 399.472 3.178 50 30 GGEARN