smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc2cc3c(cc2nc1NCCNC(=O)C1CCC1)OCO3 ZINC000035311911 202296204 /nfs/dbraw/zinc/29/62/04/202296204.db2.gz IRCYUIGNORLKRT-UHFFFAOYSA-N 0 0 338.367 2.163 40 30 EEEBRN CC(C)(C)OCc1cc(CNS(=O)(=O)c2ccc(C#N)cc2)no1 ZINC000186223343 201040672 /nfs/dbraw/zinc/04/06/72/201040672.db2.gz GWNYSAUPQKZOCZ-UHFFFAOYSA-N 0 0 349.412 2.340 40 30 EEEBRN N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2cc3ccccc3[nH]2)C1 ZINC000225798033 242041273 /nfs/dbraw/zinc/04/12/73/242041273.db2.gz SKXPKQWNULQDNW-CYBMUJFWSA-N 0 0 333.351 2.123 40 30 EEEBRN CCOc1ccccc1CN1CCN(c2cc(C#N)ncn2)[C@H](C)C1 ZINC000242100052 243010760 /nfs/dbraw/zinc/01/07/60/243010760.db2.gz WDXQBSZWXNKMFW-OAHLLOKOSA-N 0 0 337.427 2.458 40 30 EEEBRN COc1ccccc1C=NNC(=N)NN=Cc1ccccc1OC ZINC000104392312 204107586 /nfs/dbraw/zinc/10/75/86/204107586.db2.gz IENIGYDXVJYENX-YZLQMOBTSA-N 0 0 325.372 2.186 40 30 EEEBRN Cn1ccnc1CN1CC[C@]2(C[C@@H](Nc3cccc(C#N)c3)CO2)C1 ZINC000107225976 204228768 /nfs/dbraw/zinc/22/87/68/204228768.db2.gz FZUFKLLDPCIILT-MJGOQNOKSA-N 0 0 337.427 2.137 40 30 EEEBRN CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C ZINC000118917233 277933323 /nfs/dbraw/zinc/93/33/23/277933323.db2.gz JZEZLAAJRKPOFM-CEKSULEVSA-N 0 0 346.467 2.377 40 30 biogenic,in-vitro EEEBRN OC[C@H](O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103537188 304831149 /nfs/dbraw/zinc/83/11/49/304831149.db2.gz UUPQLJUUKYLIEW-YFKPBYRVSA-N 0 0 338.166 2.215 40 30 EEEBRN COC(=O)c1ccc(NC(=S)N/N=C/c2cccc(O)c2)cc1 ZINC000000138703 462543829 /nfs/dbraw/zinc/54/38/29/462543829.db2.gz IDTJYSWAEQESBW-LICLKQGHSA-N 0 0 329.381 2.499 40 30 EEEBRN O=S1(=O)C[C@H](/N=C/c2ccccc2)[C@@H](/N=C/c2ccccc2)C1 ZINC000005899348 462670962 /nfs/dbraw/zinc/67/09/62/462670962.db2.gz BHNGETIZDQQTPY-OTXVQYHJSA-N 0 0 326.421 2.390 40 30 EEEBRN CCC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OC(=O)CC)cc2)S1 ZINC000015016592 462938150 /nfs/dbraw/zinc/93/81/50/462938150.db2.gz XGBKJUWXHCHAEV-XFXZXTDPSA-N 0 0 332.381 2.499 40 30 EEEBRN N/C(C/C(=N\OC(=O)c1ccccc1)OC(=O)c1ccccc1)=N/O ZINC000017109828 462996202 /nfs/dbraw/zinc/99/62/02/462996202.db2.gz YDYJOWFZQHUTPM-HMMYKYKNSA-N 0 0 341.323 2.150 40 30 EEEBRN O/N=C1/[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@@H]2CC[C@H]1C2 ZINC000019362810 463018082 /nfs/dbraw/zinc/01/80/82/463018082.db2.gz RYIRYRJWGGJWLR-FVZCUCNDSA-N 0 0 343.427 2.162 40 30 EEEBRN CN1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)c2ccccc2C1 ZINC000095463661 463089885 /nfs/dbraw/zinc/08/98/85/463089885.db2.gz IGSYPVXHSDZZQY-UHFFFAOYSA-N 0 0 341.436 2.340 40 30 EEEBRN COc1cc(N2CCC3(CN(CC#N)c4ccccc43)CC2)ncn1 ZINC000096078849 463169388 /nfs/dbraw/zinc/16/93/88/463169388.db2.gz ISBKAXUHCGWNLM-UHFFFAOYSA-N 0 0 335.411 2.367 40 30 EEEBRN COC[C@@](C)(C#N)NC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)n1 ZINC000096494841 463289042 /nfs/dbraw/zinc/28/90/42/463289042.db2.gz SBJZLIOKMKWODI-GOSISDBHSA-N 0 0 326.400 2.456 40 30 EEEBRN Cc1cnccc1CCNC(=O)N1CC(Oc2ccc(C#N)cc2)C1 ZINC000096503105 463293006 /nfs/dbraw/zinc/29/30/06/463293006.db2.gz PPVZIUORQDXNPA-UHFFFAOYSA-N 0 0 336.395 2.277 40 30 EEEBRN C[C@@H](NC(=O)C#Cc1ccccc1)c1ccccc1NS(C)(=O)=O ZINC000080551001 463330899 /nfs/dbraw/zinc/33/08/99/463330899.db2.gz UKRQBFOJUANDAC-CQSZACIVSA-N 0 0 342.420 2.287 40 30 EEEBRN N#C[C@@H](NC(=O)CCc1ccc(Br)cc1)[C@@H]1CCOC1 ZINC000097212858 463348818 /nfs/dbraw/zinc/34/88/18/463348818.db2.gz BHPCMALVRLRCQY-TZMCWYRMSA-N 0 0 337.217 2.427 40 30 EEEBRN CC(CN=Nc1ccc([N+](=O)[O-])cn1)N=Nc1ccc([N+](=O)[O-])cn1 ZINC000104395677 463413934 /nfs/dbraw/zinc/41/39/34/463413934.db2.gz AGVUZXOYZYMXNX-NNMBRYNRSA-N 0 0 344.291 2.179 40 30 EEEBRN C=CCc1ccc(OCC(=O)N2CCC(C(=O)OC)CC2)c(OC)c1 ZINC000044192784 463669644 /nfs/dbraw/zinc/66/96/44/463669644.db2.gz RDEFVXKDFLCYFX-UHFFFAOYSA-N 0 0 347.411 2.214 40 30 EEEBRN CC1(C)CN(S(=O)(=O)c2ccc(C#N)c(F)c2)[C@@H]1[C@H]1CCCO1 ZINC000292457900 464239503 /nfs/dbraw/zinc/23/95/03/464239503.db2.gz YONWRTOQJSKWSB-HUUCEWRRSA-N 0 0 338.404 2.275 40 30 EEEBRN COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(N)C#N)cc1 ZINC000242574942 464458059 /nfs/dbraw/zinc/45/80/59/464458059.db2.gz NLAXDUJKZPBIPJ-SQNIBIBYSA-N 0 0 342.420 2.164 40 30 EEEBRN C=C(C)[C@H]1OCC[C@H]1CNC(=O)N(C)Cc1nccn1C(F)F ZINC000281788382 464586388 /nfs/dbraw/zinc/58/63/88/464586388.db2.gz LDFMBIWVWSYJID-WCQYABFASA-N 0 0 328.363 2.401 40 30 EEEBRN COc1ccc(C(C)=NNc2nnc(SCC#N)[nH]2)c(OC)c1 ZINC000020608316 523363276 /nfs/dbraw/zinc/36/32/76/523363276.db2.gz IDJUFFVJVXWFCY-RQZCQDPDSA-N 0 0 332.389 2.274 40 30 EEEBRN C#CCNC(=O)c1ccc(N[C@@H](C)[C@H](O)c2ccc(F)cc2)nc1 ZINC000189629457 201048610 /nfs/dbraw/zinc/04/86/10/201048610.db2.gz VVEJTBDJJAENED-SJCJKPOMSA-N 0 0 327.359 2.118 40 30 EEEBRN COC(=O)[C@H](CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000034553550 201076949 /nfs/dbraw/zinc/07/69/49/201076949.db2.gz QFEVCOWXQPPBLI-JTQLQIEISA-N 0 0 331.365 2.289 40 30 EEEBRN C#Cc1cccc(NC(=O)CN(C)c2ccccc2S(C)(=O)=O)c1 ZINC000195575549 241022905 /nfs/dbraw/zinc/02/29/05/241022905.db2.gz JTKJPIYXLQWXEL-UHFFFAOYSA-N 0 0 342.420 2.146 40 30 EEEBRN COCCn1nc(Cc2ccc(Br)cc2)c(C#N)c1N ZINC000225837967 242057498 /nfs/dbraw/zinc/05/74/98/242057498.db2.gz UEJJPRZTNDQLLQ-UHFFFAOYSA-N 0 0 335.205 2.337 40 30 EEEBRN Cc1ncsc1CCN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O ZINC000096449285 218832142 /nfs/dbraw/zinc/83/21/42/218832142.db2.gz OYSBTGZDEQJWOV-QGZVFWFLSA-N 0 0 340.408 2.333 40 30 EEEBRN N#Cc1ccc(NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cn1 ZINC000096455770 218839857 /nfs/dbraw/zinc/83/98/57/218839857.db2.gz KIKZYEREFKNERF-UHFFFAOYSA-N 0 0 342.424 2.350 40 30 EEEBRN C=CCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000004908693 277873480 /nfs/dbraw/zinc/87/34/80/277873480.db2.gz KKHJGBIRUSYQPY-JCKWVBRZSA-N 0 0 346.358 2.039 40 30 EEEBRN C=CCNC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000010335408 462817163 /nfs/dbraw/zinc/81/71/63/462817163.db2.gz BODRUPIDLWKSAZ-NSHDSACASA-N 0 0 330.837 2.105 40 30 EEEBRN N=C(N/N=C/c1ccc(Cl)cc1)c1nc2ccccc2[n+]([O-])c1N ZINC000016545142 462981908 /nfs/dbraw/zinc/98/19/08/462981908.db2.gz AGAPUHOZSFRHRF-AWQFTUOYSA-N 0 0 340.774 2.053 40 30 EEEBRN COc1c(C)cnc(CN2CCN(c3ccc(C#N)cn3)CC2)c1C ZINC000096403673 463237969 /nfs/dbraw/zinc/23/79/69/463237969.db2.gz SMZMTLVDICHZEH-UHFFFAOYSA-N 0 0 337.427 2.296 40 30 EEEBRN C#CCOc1ccc(C(=O)NCc2ccccc2Cn2cncn2)cc1 ZINC000096423589 463253791 /nfs/dbraw/zinc/25/37/91/463253791.db2.gz IYTADKLOSPVHNE-UHFFFAOYSA-N 0 0 346.390 2.268 40 30 EEEBRN COC(=O)C[C@@H]1CN(c2ccc(Br)cc2C#N)CCO1 ZINC000096501532 463291194 /nfs/dbraw/zinc/29/11/94/463291194.db2.gz DGNYSFOFYLUEDI-GFCCVEGCSA-N 0 0 339.189 2.089 40 30 EEEBRN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CO ZINC000031539914 463344056 /nfs/dbraw/zinc/34/40/56/463344056.db2.gz DCMCEXCRUWBAFV-SLLBYLKQSA-N 0 0 348.483 2.459 40 30 EEEBRN N#C[C@@H]1C(=S)NC(N)=C(C(=O)Nc2ccccc2)C12CCCC2 ZINC000102413734 463388265 /nfs/dbraw/zinc/38/82/65/463388265.db2.gz TXHCFLNTELVMNG-GFCCVEGCSA-N 0 0 326.425 2.426 40 30 EEEBRN Cc1ccc([C@H](C)NC(=O)N2CC[C@@H](S(C)(=O)=O)C2)cc1F ZINC000330389481 465639540 /nfs/dbraw/zinc/63/95/40/465639540.db2.gz NXUUXERVKSTBLC-WCQYABFASA-N 0 0 328.409 2.228 40 30 EEEBRN C[C@H]1C[C@@H](C(=O)Nc2ccn(-c3ccc(C#N)cc3Cl)n2)CO1 ZINC000332214199 466451440 /nfs/dbraw/zinc/45/14/40/466451440.db2.gz VVEZSMXOYXRKFR-CMPLNLGQSA-N 0 0 330.775 2.761 40 30 EEEBRN C=CCN1CC[C@@H](N(C)C(=O)Nc2cccc(OCCF)c2)C1=O ZINC000390835613 467414959 /nfs/dbraw/zinc/41/49/59/467414959.db2.gz SJXJMXXUUYSHKQ-OAHLLOKOSA-N 0 0 335.379 2.286 40 30 EEEBRN CCn1nccc1CN(CCO)c1ccc(C(F)(F)F)c(C#N)n1 ZINC000241326081 523727788 /nfs/dbraw/zinc/72/77/88/523727788.db2.gz LZCNTHJIXKGKTL-UHFFFAOYSA-N 0 0 339.321 2.187 40 30 EEEBRN CS(=O)(=O)CC1(CC(=O)N[C@H](C#N)c2ccccc2Cl)CC1 ZINC000095406015 525104443 /nfs/dbraw/zinc/10/44/43/525104443.db2.gz WPHRHJVVWWGMAT-CYBMUJFWSA-N 0 0 340.832 2.236 40 30 EEEBRN CC(=O)N1CCC(=NOC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000408612314 526526869 /nfs/dbraw/zinc/52/68/69/526526869.db2.gz VJZMSGGBWCERFV-UHFFFAOYSA-N 0 0 339.735 2.403 40 30 EEEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)N[C@H]1CCCC[C@H]1C ZINC000408709570 526661258 /nfs/dbraw/zinc/66/12/58/526661258.db2.gz UGVDDZWOUMDBET-HIFRSBDPSA-N 0 0 343.427 2.236 40 30 EEEBRN C[C@@H](CC#N)N(C)S(=O)(=O)N1CC[C@@H](C(F)(F)F)C(C)(C)C1 ZINC000252537972 295822582 /nfs/dbraw/zinc/82/25/82/295822582.db2.gz MLXKYYAGVMJGKL-WDEREUQCSA-N 0 0 341.399 2.376 40 30 EEEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(F)cc3)[C@@]2(N)C#N)cc1 ZINC000218500927 241326956 /nfs/dbraw/zinc/32/69/56/241326956.db2.gz XJJIRDXQLFLKQA-IKGGRYGDSA-N 0 0 330.384 2.295 40 30 EEEBRN COCCNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1 ZINC000019593573 212050542 /nfs/dbraw/zinc/05/05/42/212050542.db2.gz ZPCQTOXTQODIKX-UHFFFAOYSA-N 0 0 346.390 2.043 40 30 EEEBRN COc1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1O ZINC000002654272 205627232 /nfs/dbraw/zinc/62/72/32/205627232.db2.gz KYTPGDPSXGTDAU-LICLKQGHSA-N 0 0 334.397 2.330 40 30 EEEBRN CC[C@@H](C#N)S(=O)(=O)NCC1(c2ccc(C)cc2)CCOCC1 ZINC000095439679 218383924 /nfs/dbraw/zinc/38/39/24/218383924.db2.gz TVGHAXNEYWEPKN-INIZCTEOSA-N 0 0 336.457 2.265 40 30 EEEBRN CS(=O)(=O)N[C@H]1CCCN(c2ccc(C(F)(F)F)c(C#N)c2)C1 ZINC000097103050 218954048 /nfs/dbraw/zinc/95/40/48/218954048.db2.gz ZNJOCXPKKRACBC-NSHDSACASA-N 0 0 347.362 2.095 40 30 EEEBRN N#Cc1ccc(O[C@H]2Cn3nccc3CN(C(=O)C3=CCCC3)C2)nc1 ZINC000306123875 268185616 /nfs/dbraw/zinc/18/56/16/268185616.db2.gz AZGJEDIAHJSWBB-QGZVFWFLSA-N 0 0 349.394 2.050 40 30 EEEBRN Cn1cnnc1[C@@H]1CCCN(c2ncc(Br)cc2C#N)C1 ZINC000296614594 465226980 /nfs/dbraw/zinc/22/69/80/465226980.db2.gz UHVYHPDPNOGTDU-SNVBAGLBSA-N 0 0 347.220 2.228 40 30 EEEBRN C=CCN1C(=O)[C@H](CC)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000004537970 462633951 /nfs/dbraw/zinc/63/39/51/462633951.db2.gz FICWTXPVIZUBPT-ZLUHGAPXSA-N 0 0 342.417 2.410 40 30 EEEBRN COc1ccccc1N=NC(=C(C)O)S(=O)(=O)c1ccccc1 ZINC000016138741 462970781 /nfs/dbraw/zinc/97/07/81/462970781.db2.gz GNZHSTMGAMORJF-FBMGVBCBSA-N 0 0 332.381 2.484 40 30 EEEBRN CC(C)c1ccccc1OCCNC(=O)NC1CCN(CC#N)CC1 ZINC000095395175 463074674 /nfs/dbraw/zinc/07/46/74/463074674.db2.gz YJSQRHRBPCQQNI-UHFFFAOYSA-N 0 0 344.459 2.476 40 30 EEEBRN C=CCOC[C@H]1CN(Cc2ccncc2)Cc2nnn(CC3CC3)c21 ZINC000096045637 463149814 /nfs/dbraw/zinc/14/98/14/463149814.db2.gz MHQDKEZHBKLGJQ-QGZVFWFLSA-N 0 0 339.443 2.385 40 30 EEEBRN CN(C(=O)Nc1cccc(C#N)c1)[C@@H]1CCN(CC(F)(F)F)C1=O ZINC000079028268 463181182 /nfs/dbraw/zinc/18/11/82/463181182.db2.gz MHBBOHQSAYHIRN-GFCCVEGCSA-N 0 0 340.305 2.185 40 30 EEEBRN CCC[C@H](C#N)NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000096419259 463250872 /nfs/dbraw/zinc/25/08/72/463250872.db2.gz YZNCLDOFSAXCDZ-LLVKDONJSA-N 0 0 330.356 2.034 40 30 EEEBRN CCc1nn(Cc2cc(C(=O)OC)sc2C)c(=O)c(C#N)c1CC ZINC000096461995 463276749 /nfs/dbraw/zinc/27/67/49/463276749.db2.gz FGTFTMYQZBYHEY-UHFFFAOYSA-N 0 0 345.424 2.445 40 30 EEEBRN N#C[C@H](NC(=O)CCc1ccc(Br)cc1)[C@@H]1CCOC1 ZINC000097212857 463348568 /nfs/dbraw/zinc/34/85/68/463348568.db2.gz BHPCMALVRLRCQY-OCCSQVGLSA-N 0 0 337.217 2.427 40 30 EEEBRN N#Cc1cccnc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1 ZINC000073413864 463611121 /nfs/dbraw/zinc/61/11/21/463611121.db2.gz LGJJSIIULVCSIG-UHFFFAOYSA-N 0 0 344.422 2.461 40 30 EEEBRN Cc1csc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)c1 ZINC000225484107 464165402 /nfs/dbraw/zinc/16/54/02/464165402.db2.gz AQWGLUKIEOMIAX-GFCCVEGCSA-N 0 0 328.397 2.402 40 30 EEEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(C#N)C=O)cc1 ZINC000225636646 464176825 /nfs/dbraw/zinc/17/68/25/464176825.db2.gz WELLFUVXPYRHHG-KURKYZTESA-N 0 0 341.388 2.344 40 30 EEEBRN N#Cc1ccc([N+](=O)[O-])c(NC[C@H]2CCC3(CCOCC3)[C@H]2O)c1 ZINC000253392744 464997246 /nfs/dbraw/zinc/99/72/46/464997246.db2.gz FZZXRBYPXJCYQR-CJNGLKHVSA-N 0 0 331.372 2.446 40 30 EEEBRN CS(=O)(=O)N=C1C=CC(C(=O)Nc2ccc3c(c2)OCO3)C=C1 ZINC000409416061 466687377 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EEEBRN C#CCOc1cccc(NC(=O)N2CCN(Cc3ccon3)CC2)c1 ZINC000096434738 463262126 /nfs/dbraw/zinc/26/21/26/463262126.db2.gz ZYOHZDPQWMRSMY-UHFFFAOYSA-N 0 0 340.383 2.036 40 30 EEEBRN COC(=O)C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCO1 ZINC000096453930 463274149 /nfs/dbraw/zinc/27/41/49/463274149.db2.gz VVLXGXMVZBYSRL-GFCCVEGCSA-N 0 0 328.290 2.345 40 30 EEEBRN COc1cccc(/C=C/CCn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 ZINC000096455710 463275734 /nfs/dbraw/zinc/27/57/34/463275734.db2.gz HMVIKYBLHAEDHP-GORDUTHDSA-N 0 0 337.379 2.329 40 30 EEEBRN Cc1ccc(SCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)nc1 ZINC000096491098 463286412 /nfs/dbraw/zinc/28/64/12/463286412.db2.gz VTFVEPOXOSQFHL-HNNXBMFYSA-N 0 0 332.473 2.175 40 30 EEEBRN Cn1ncc(C(=O)NCC2CCN(CC#N)CC2)c1-c1ccccc1 ZINC000096492270 463288060 /nfs/dbraw/zinc/28/80/60/463288060.db2.gz HMMFZTMHPIIPEA-UHFFFAOYSA-N 0 0 337.427 2.052 40 30 EEEBRN CC(C)[C@@H](C#N)N1CCN(C(=O)c2cc(-c3ccccn3)no2)CC1 ZINC000081314800 463420104 /nfs/dbraw/zinc/42/01/04/463420104.db2.gz 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CCOc1ccc(C(=O)Nc2nnnn2C)cc1Br ZINC000000514916 462567952 /nfs/dbraw/zinc/56/79/52/462567952.db2.gz KTCSTVNLAQZMAB-UHFFFAOYSA-N 0 0 326.154 2.008 40 30 EEEBRN CCOc1cc([C@H]2NC(=O)C(O)=C2C(=O)c2ccco2)ccc1O ZINC000000808113 462573380 /nfs/dbraw/zinc/57/33/80/462573380.db2.gz OUWPJEXJEJSCSO-CQSZACIVSA-N 0 0 329.308 2.250 40 30 EEEBRN C=CCN1C(=O)[C@@H](CC)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000004537968 462634003 /nfs/dbraw/zinc/63/40/03/462634003.db2.gz FICWTXPVIZUBPT-GASGDFKYSA-N 0 0 342.417 2.410 40 30 EEEBRN CC(N=NC(=S)N1CCN(c2ccccn2)CC1)c1nccs1 ZINC000005503060 462661443 /nfs/dbraw/zinc/66/14/43/462661443.db2.gz YEZYPWUWHPJFLE-PDGQHHTCSA-N 0 0 346.485 2.370 40 30 EEEBRN C=CCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 ZINC000019946595 463023132 /nfs/dbraw/zinc/02/31/32/463023132.db2.gz PMEBUNJJSHOGTC-UHFFFAOYSA-N 0 0 344.436 2.493 40 30 EEEBRN N#Cc1cccc(CN2C[C@@H]3[C@H](C2)OCC(=O)N3c2ccccc2)c1 ZINC000067897045 463065039 /nfs/dbraw/zinc/06/50/39/463065039.db2.gz STXKMDYQBAQXPG-MOPGFXCFSA-N 0 0 333.391 2.174 40 30 biogenic,in-vitro EEEBRN Cc1nc(C(=O)N2CCC(Oc3ncccc3C#N)CC2)cs1 ZINC000096119260 463181570 /nfs/dbraw/zinc/18/15/70/463181570.db2.gz GGKRAGQEACWJIF-UHFFFAOYSA-N 0 0 328.397 2.402 40 30 EEEBRN C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)NCCNc1ncccc1C#N ZINC000096407499 463240137 /nfs/dbraw/zinc/24/01/37/463240137.db2.gz HUUOJTJSPLEEQA-YCPHGPKFSA-N 0 0 330.432 2.465 40 30 EEEBRN N#Cc1ccc(N2CCN(CCOC[C@@H]3CCCO3)CC2)c(F)c1 ZINC000096421102 463252860 /nfs/dbraw/zinc/25/28/60/463252860.db2.gz KWEOPOQWGJVEMW-INIZCTEOSA-N 0 0 333.407 2.015 40 30 EEEBRN N#C[C@H](NC(=O)CN1CCOCC1)c1cccc(Cl)c1Cl ZINC000137000713 463271335 /nfs/dbraw/zinc/27/13/35/463271335.db2.gz YYEHPUUSOCEWPQ-LBPRGKRZSA-N 0 0 328.199 2.006 40 30 EEEBRN CC[C@@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C ZINC000035457764 463431355 /nfs/dbraw/zinc/43/13/55/463431355.db2.gz MPXXSICHRNCHHK-FJQTWTKGSA-N 0 0 340.416 2.040 40 30 biogenic,in-vitro EEEBRN N#Cc1cc(NC(=O)NC2(CO)CCCC2)ncc1Br ZINC000195578997 464079899 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QJWCQZHYVRZGKH-UHFFFAOYSA-N 0 0 349.434 2.442 40 30 EEEBRN CC(C)CS(=O)(=O)CC(=O)N(C)c1cc(Cl)ccc1C#N ZINC000096476216 463280272 /nfs/dbraw/zinc/28/02/72/463280272.db2.gz QVMUQZCPNAWQKZ-UHFFFAOYSA-N 0 0 328.821 2.245 40 30 EEEBRN CN(C)c1ccnc(C(=O)Nc2ccnn2-c2ccc(C#N)cc2)c1 ZINC000097104063 463324768 /nfs/dbraw/zinc/32/47/68/463324768.db2.gz OFUROMFFDPXUTN-UHFFFAOYSA-N 0 0 332.367 2.457 40 30 EEEBRN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)Cc2cccs2)CC1 ZINC000245039141 464466654 /nfs/dbraw/zinc/46/66/54/464466654.db2.gz OHNMBMFIMMZPPQ-JOCQHMNTSA-N 0 0 342.424 2.459 40 30 EEEBRN C=C(Br)CNC(=O)N1CCOC[C@H]1c1nc(C)cs1 ZINC000190096980 464596094 /nfs/dbraw/zinc/59/60/94/464596094.db2.gz OYTNMPVPIDKZIT-JTQLQIEISA-N 0 0 346.250 2.443 40 30 EEEBRN Cc1nn(CC(=O)Nc2sc3c(c2C#N)CCCCC3)c(=O)s1 ZINC000192457429 464929900 /nfs/dbraw/zinc/92/99/00/464929900.db2.gz RIPASLQDZFICHV-UHFFFAOYSA-N 0 0 348.453 2.454 40 30 EEEBRN O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cc[nH+]cc1 ZINC000408527646 466680073 /nfs/dbraw/zinc/68/00/73/466680073.db2.gz PDRMZEBRWYEYPL-CYBMUJFWSA-N 0 0 342.742 2.337 40 30 EEEBRN CC1=NN(c2ccccc2)C(=O)C1=CNN1C(=O)c2ccccc2C1=O ZINC000408741954 466683441 /nfs/dbraw/zinc/68/34/41/466683441.db2.gz SYDXBWJZQQXVQD-YODDIOPGSA-N 0 0 346.346 2.307 40 30 EEEBRN C/N=C1/S/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)N1C ZINC000408930374 466684749 /nfs/dbraw/zinc/68/47/49/466684749.db2.gz WEPMHAAUOYFVBU-XEIHTPIFSA-N 0 0 337.357 2.144 40 30 EEEBRN Cc1nn(-c2ccccc2)cc1CCCNS(=O)(=O)CCCC#N ZINC000585139823 468988925 /nfs/dbraw/zinc/98/89/25/468988925.db2.gz TUAANLCFMWULEA-UHFFFAOYSA-N 0 0 346.456 2.337 40 30 EEEBRN CC(C)(C)C(=O)N1CCC(=NOCC(=O)N2CCCCCC2)CC1 ZINC000071965095 518558214 /nfs/dbraw/zinc/55/82/14/518558214.db2.gz MOTQVKJPZSMGHL-UHFFFAOYSA-N 0 0 337.464 2.430 40 30 EEEBRN N#CCc1ccc(OCCNC(=O)[C@@H]2Cc3cccc(F)c3O2)cc1 ZINC000096425176 526486230 /nfs/dbraw/zinc/48/62/30/526486230.db2.gz JHADYXFAUBHRPT-KRWDZBQOSA-N 0 0 340.354 2.390 40 30 EEEBRN COc1cc(OCC(=O)Nc2ccccc2C#N)ccc1[N+](=O)[O-] ZINC000022259471 212286636 /nfs/dbraw/zinc/28/66/36/212286636.db2.gz NVBDJAMUEYTARP-UHFFFAOYSA-N 0 0 327.296 2.493 40 30 EEEBRN CCOC[C@@H](NC(=O)C1CCN(c2oc(C)nc2C#N)CC1)C(C)C ZINC000194321349 240524618 /nfs/dbraw/zinc/52/46/18/240524618.db2.gz RLNOOWVDCVKMSK-MRXNPFEDSA-N 0 0 348.447 2.248 40 30 EEEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 ZINC000218456646 241324200 /nfs/dbraw/zinc/32/42/00/241324200.db2.gz VSMYOWCNBUPIGG-KZNAEPCWSA-N 0 0 326.421 2.410 40 30 EEEBRN N#Cc1cc(S(=O)(=O)N2CCCCC2)cc(C(F)(F)F)c1N ZINC000223705099 241683326 /nfs/dbraw/zinc/68/33/26/241683326.db2.gz BSLPCRLUYASQLX-UHFFFAOYSA-N 0 0 333.335 2.334 40 30 EEEBRN COC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N ZINC000019805689 212071313 /nfs/dbraw/zinc/07/13/13/212071313.db2.gz LDJKAZIPNKZKMZ-UHFFFAOYSA-N 0 0 330.394 2.401 40 30 EEEBRN N#Cc1ccnc(N2CCC[C@@H](c3nncn3C3CC3)C2)c1[N+](=O)[O-] ZINC000091627498 218035181 /nfs/dbraw/zinc/03/51/81/218035181.db2.gz DDMIWYYXGSRDIN-GFCCVEGCSA-N 0 0 339.359 2.172 40 30 EEEBRN COC(=O)C[C@@H](NC(=O)CC#N)c1cccc(Br)c1 ZINC000097377892 219019275 /nfs/dbraw/zinc/01/92/75/219019275.db2.gz FNMNMLFGPWOTJC-LLVKDONJSA-N 0 0 325.162 2.083 40 30 EEEBRN COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(OC)c1 ZINC000409347523 257872553 /nfs/dbraw/zinc/87/25/53/257872553.db2.gz QAJHBUIDLPRRSA-UHFFFAOYSA-N 0 0 325.324 2.002 40 30 EEEBRN C[C@H](CC#N)N(C)C(=O)C(=O)Nc1ccccc1N1CCCCC1 ZINC000132141919 462843305 /nfs/dbraw/zinc/84/33/05/462843305.db2.gz IJGYGILMVWPNJN-CQSZACIVSA-N 0 0 328.416 2.376 40 30 EEEBRN COc1cccc(C(=O)C=CNc2ccc(S(N)(=O)=O)cc2)c1 ZINC000013388793 462891401 /nfs/dbraw/zinc/89/14/01/462891401.db2.gz IQCICUWKMOHIHU-KTKRTIGZSA-N 0 0 332.381 2.151 40 30 EEEBRN C=CCc1ccc(OC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000019772722 463020721 /nfs/dbraw/zinc/02/07/21/463020721.db2.gz KDUGLTZTMQVDGV-ZOBUZTSGSA-N 0 0 335.444 2.273 40 30 EEEBRN Cc1nc(-c2ccccc2)sc1CON=C(N)CN1CCOCC1 ZINC000078640119 463136126 /nfs/dbraw/zinc/13/61/26/463136126.db2.gz QQPSYYYFDYKMMM-UHFFFAOYSA-N 0 0 346.456 2.240 40 30 EEEBRN C[C@](C#N)(NC(=O)CSc1nccn1Cc1ccccn1)C1CC1 ZINC000079037908 463181467 /nfs/dbraw/zinc/18/14/67/463181467.db2.gz FVBOVKRBIVXCLY-QGZVFWFLSA-N 0 0 341.440 2.227 40 30 EEEBRN N#Cc1ccc(N2C[C@]3(CCN(C(=O)N4CCCC4)C3)CC2=O)cc1 ZINC000096238832 463224550 /nfs/dbraw/zinc/22/45/50/463224550.db2.gz CXQHOULWVLFIRZ-LJQANCHMSA-N 0 0 338.411 2.203 40 30 EEEBRN C=CCn1c(N)nnc1SCc1nnc(-c2cccc(C#N)c2)o1 ZINC000096424862 463255447 /nfs/dbraw/zinc/25/54/47/463255447.db2.gz PEZVXFMNOXYIJT-UHFFFAOYSA-N 0 0 339.384 2.260 40 30 EEEBRN C[C@H]1CN(C(=O)NCC#Cc2ccccc2)CCN1CC(F)(F)F ZINC000096485855 463283499 /nfs/dbraw/zinc/28/34/99/463283499.db2.gz BUZBZFRYQGFDRB-AWEZNQCLSA-N 0 0 339.361 2.316 40 30 EEEBRN C[C@@H]1CN(S(=O)(=O)c2cccnc2C#N)C[C@H](c2ccsc2)O1 ZINC000241644557 464454405 /nfs/dbraw/zinc/45/44/05/464454405.db2.gz PRSXOTKGHMZOOP-BXUZGUMPSA-N 0 0 349.437 2.165 40 30 EEEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)CC)[C@H]1c1cccc(Cl)c1 ZINC000242400260 464458049 /nfs/dbraw/zinc/45/80/49/464458049.db2.gz ASDRLYUVPXOQNJ-UMVBOHGHSA-N 0 0 341.816 2.314 40 30 EEEBRN C[C@H](c1cccc(C#N)c1)N1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000249269357 464856970 /nfs/dbraw/zinc/85/69/70/464856970.db2.gz JWBZWGZLLDIQQK-RHSMWYFYSA-N 0 0 333.457 2.119 40 30 EEEBRN Cn1c(NC(=O)[C@@H]2CCCN2c2ccc(C#N)cc2)nnc1C1CC1 ZINC000585113319 468976316 /nfs/dbraw/zinc/97/63/16/468976316.db2.gz ISUAHCWMEOTYRO-HNNXBMFYSA-N 0 0 336.399 2.172 40 30 EEEBRN C#CCOc1ccccc1NC(=O)N1CCC(c2nncn2C)CC1 ZINC000188116658 518334447 /nfs/dbraw/zinc/33/44/47/518334447.db2.gz WKMDBHFFTUUWOR-UHFFFAOYSA-N 0 0 339.399 2.239 40 30 EEEBRN C#CCNC(=O)c1cc(Cl)c(I)cc1OC ZINC000040073730 202168404 /nfs/dbraw/zinc/16/84/04/202168404.db2.gz HDBAYVWPBWZCQM-UHFFFAOYSA-N 0 0 349.555 2.316 40 30 EEEBRN CN1CCCN(CC(=O)N[C@@](C)(C#N)C2CC2)c2cc(F)ccc21 ZINC000077359943 202391140 /nfs/dbraw/zinc/39/11/40/202391140.db2.gz LJYSGNAOWXCOKV-SFHVURJKSA-N 0 0 330.407 2.280 40 30 EEEBRN CNC(=O)c1c(C)cccc1N[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000081156311 202477034 /nfs/dbraw/zinc/47/70/34/202477034.db2.gz WEFUKYGSMNNFSI-QGZVFWFLSA-N 0 0 348.406 2.444 40 30 EEEBRN COCCn1c(C#N)cc(N)c1N1CCN(c2ccc(F)cc2)CC1 ZINC000225871119 242068095 /nfs/dbraw/zinc/06/80/95/242068095.db2.gz GNNHKGFMKLWEAT-UHFFFAOYSA-N 0 0 343.406 2.054 40 30 EEEBRN COC(=O)C(O)=CC(=O)c1cc(Br)c(OC)cc1OC ZINC000100969331 204000133 /nfs/dbraw/zinc/00/01/33/204000133.db2.gz BRFMWXMGONNPPO-YHYXMXQVSA-N 0 0 345.145 2.264 40 30 EEEBRN C[C@@H]1CC(=O)C2C(=Nc3ncnn3[C@@H]2c2cccc([N+](=O)[O-])c2)C1 ZINC000013640004 296264794 /nfs/dbraw/zinc/26/47/94/296264794.db2.gz QMQIWMMDZSHAAO-BJOHPYRUSA-N 0 0 325.328 2.454 40 30 EEEBRN CCc1cnc(CCNS(=O)(=O)Cc2cccc(C#N)c2)s1 ZINC000096428662 218801517 /nfs/dbraw/zinc/80/15/17/218801517.db2.gz JPCNYIMSENQDJG-UHFFFAOYSA-N 0 0 335.454 2.239 40 30 EEEBRN Cc1cc(C)c(C#N)c(N2CCN(C(=O)c3cscn3)[C@@H](C)C2)n1 ZINC000519528048 270021698 /nfs/dbraw/zinc/02/16/98/270021698.db2.gz ZGJXRAUINNJFKT-ZDUSSCGKSA-N 0 0 341.440 2.378 40 30 EEEBRN C[C@@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@@H](O)[C@]3(O)CCC2C1 ZINC000253390017 278436629 /nfs/dbraw/zinc/43/66/29/278436629.db2.gz CRULJZWXPCYLAC-PLOQAOLYSA-N 0 0 328.364 2.059 40 30 biogenic,in-vitro EEEBRN Cc1cc(C(=O)N2CCC3(CN(CC#N)c4ccccc43)CC2)[nH]n1 ZINC000096078852 280323153 /nfs/dbraw/zinc/32/31/53/280323153.db2.gz BMXPRIYDERDZSW-UHFFFAOYSA-N 0 0 335.411 2.236 40 30 EEEBRN CN1CCN(C(=O)c2ccc(C#N)s2)C[C@H]1c1nc(C2CC2)no1 ZINC000328974064 465187871 /nfs/dbraw/zinc/18/78/71/465187871.db2.gz VUTMTHZPKHWTFU-LBPRGKRZSA-N 0 0 343.412 2.009 40 30 EEEBRN O=S(=O)(N/N=C/c1ccncc1)c1ccc(Br)cc1 ZINC000003472167 462619427 /nfs/dbraw/zinc/61/94/27/462619427.db2.gz SDOBMNUNWUURLE-OQLLNIDSSA-N 0 0 340.202 2.157 40 30 EEEBRN C=CCN1C(=O)[C@@H](CC)S/C1=N/S(=O)(=O)c1cccs1 ZINC000004538114 462634326 /nfs/dbraw/zinc/63/43/26/462634326.db2.gz FVPGUXKGRQWVHQ-TWLKNAOBSA-N 0 0 330.456 2.333 40 30 EEEBRN N#Cc1ccccc1/C=C/C(=O)N(CCO)C[C@@H](O)c1ccccc1 ZINC000005003974 462644307 /nfs/dbraw/zinc/64/43/07/462644307.db2.gz AVJVXGILPDBDGV-GNISGLHKSA-N 0 0 336.391 2.126 40 30 EEEBRN N#Cc1cccc(N2CCOC[C@]3(CCCN(c4cnccn4)C3)C2)c1 ZINC000096228996 463221916 /nfs/dbraw/zinc/22/19/16/463221916.db2.gz TUDJIMDLWIYNLA-HXUWFJFHSA-N 0 0 349.438 2.472 40 30 EEEBRN C[C@@H]1CN(C(=O)NCC#Cc2ccccc2)CCN1CC(F)(F)F ZINC000096485854 463284081 /nfs/dbraw/zinc/28/40/81/463284081.db2.gz BUZBZFRYQGFDRB-CQSZACIVSA-N 0 0 339.361 2.316 40 30 EEEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 ZINC000101312519 463377349 /nfs/dbraw/zinc/37/73/49/463377349.db2.gz SDBGKGISJZKUGD-SAFUZZNQSA-N 0 0 338.454 2.006 40 30 EEEBRN N#CC1(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)CCSCC1 ZINC000162439264 463510118 /nfs/dbraw/zinc/51/01/18/463510118.db2.gz HXGYCBBUYBIMGV-CQSZACIVSA-N 0 0 343.452 2.483 40 30 EEEBRN CN([C@@]1(C#N)CCOC1)S(=O)(=O)Cc1ccc(Cl)cc1Cl ZINC000194701152 463911906 /nfs/dbraw/zinc/91/19/06/463911906.db2.gz XPSHKSTVWITAJK-CYBMUJFWSA-N 0 0 349.239 2.438 40 30 EEEBRN N#CCC(=O)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1 ZINC000195567550 464079010 /nfs/dbraw/zinc/07/90/10/464079010.db2.gz MRUOBQKGPSMDLJ-SECBINFHSA-N 0 0 332.713 2.362 40 30 EEEBRN C#CCOc1ccccc1NC(=O)N[C@@H]1CCN(c2ccccn2)C1 ZINC000188088590 464196155 /nfs/dbraw/zinc/19/61/55/464196155.db2.gz KWTKVRLCABYWJA-OAHLLOKOSA-N 0 0 336.395 2.494 40 30 EEEBRN C[C@@H]1CN(S(=O)(=O)c2cccnc2C#N)C[C@@H](c2ccsc2)O1 ZINC000241644559 464454772 /nfs/dbraw/zinc/45/47/72/464454772.db2.gz PRSXOTKGHMZOOP-RISCZKNCSA-N 0 0 349.437 2.165 40 30 EEEBRN Cc1ncc(CN2CCN(C(=O)c3ccc(F)c(C#N)c3)CC2)s1 ZINC000285775675 464692012 /nfs/dbraw/zinc/69/20/12/464692012.db2.gz DQNCHBYQTYJSJS-UHFFFAOYSA-N 0 0 344.415 2.420 40 30 EEEBRN CC(F)(F)c1ccc(CNC(=O)N2C[C@@H]3COC[C@H](C2)O3)cc1 ZINC000330341793 465622832 /nfs/dbraw/zinc/62/28/32/465622832.db2.gz ZSPORVSNTMNHKC-OKILXGFUSA-N 0 0 326.343 2.312 40 30 EEEBRN CCS(=O)(=O)C1CCN(C(=O)NCCOC2CCCCC2)CC1 ZINC000331278727 466008887 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464605551 /nfs/dbraw/zinc/60/55/51/464605551.db2.gz LMDKMNZTLVRHAG-AWEZNQCLSA-N 0 0 325.290 2.132 40 30 EEEBRN CC[C@@H](NS(=O)(=O)N(C)C[C@H](C)C#N)c1ccc(F)cc1F ZINC000282580799 464874848 /nfs/dbraw/zinc/87/48/48/464874848.db2.gz GYQWHWAPOUIROK-QMTHXVAHSA-N 0 0 331.388 2.342 40 30 EEEBRN COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000000371651 522917767 /nfs/dbraw/zinc/91/77/67/522917767.db2.gz HLLWVEIOTNYSEV-MRXNPFEDSA-N 0 0 343.335 2.478 40 30 EEEBRN CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O ZINC000106744296 528807357 /nfs/dbraw/zinc/80/73/57/528807357.db2.gz SNCJNULXJNRJQV-LCYFTJDESA-N 0 0 346.364 2.188 40 30 EEEBRN Cc1ccc(C(N)=NOCC(=O)NCCc2ccc(F)cc2)cc1F ZINC000054269406 539335814 /nfs/dbraw/zinc/33/58/14/539335814.db2.gz SWPJWHZYCLMNOJ-UHFFFAOYSA-N 0 0 347.365 2.269 40 30 EEEBRN CC(C)(C)OC(=O)NCC(=O)N[C@H]1C/C(=N/O)c2sccc21 ZINC000104315581 219372974 /nfs/dbraw/zinc/37/29/74/219372974.db2.gz QPJOCIVAEUBKKN-IOHWYASZSA-N 0 0 325.390 2.012 40 30 EEEBRN CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C ZINC000035457767 213030341 /nfs/dbraw/zinc/03/03/41/213030341.db2.gz MPXXSICHRNCHHK-XBLNEZIDSA-N 0 0 340.416 2.040 40 30 biogenic,in-vitro EEEBRN C=CCn1nc(C)c(CCC(=O)N2CCC(C(=O)OCC)CC2)c1C ZINC000072242987 216082260 /nfs/dbraw/zinc/08/22/60/216082260.db2.gz VFDXWUDFUREVSQ-UHFFFAOYSA-N 0 0 347.459 2.420 40 30 EEEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)CC ZINC000218344881 241315061 /nfs/dbraw/zinc/31/50/61/241315061.db2.gz JPIYBDSJJAMLLX-YQQAZPJKSA-N 0 0 335.425 2.223 40 30 EEEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C)CC(=O)N2 ZINC000004944194 210335142 /nfs/dbraw/zinc/33/51/42/210335142.db2.gz YUMDZXKWWHLIKD-LBPRGKRZSA-N 0 0 325.393 2.278 40 30 EEEBRN CCOc1cc(C=NN2C(=S)N=NC2CC)ccc1OCC#N ZINC000408860209 257887049 /nfs/dbraw/zinc/88/70/49/257887049.db2.gz YVBDDGVQXJXMIT-LICLKQGHSA-N 0 0 331.401 2.312 40 30 EEEBRN CC[C@H](C(=O)Nc1nc2cc(C#N)ccc2n1CC)N1CCCC1=O ZINC000096487350 442141321 /nfs/dbraw/zinc/14/13/21/442141321.db2.gz FIBBNSFZMYYPPB-CQSZACIVSA-N 0 0 339.399 2.267 40 30 EEEBRN C=CCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O ZINC000010335412 462816977 /nfs/dbraw/zinc/81/69/77/462816977.db2.gz BODRUPIDLWKSAZ-LLVKDONJSA-N 0 0 330.837 2.105 40 30 EEEBRN C[C@@H]1CC(=O)C2=C3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)CCC2C1 ZINC000029042204 463240885 /nfs/dbraw/zinc/24/08/85/463240885.db2.gz CRULJZWXPCYLAC-CRYRNKTMSA-N 0 0 328.364 2.059 40 30 biogenic,in-vitro EEEBRN CCC[C@@H](C#N)NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000096419258 463250487 /nfs/dbraw/zinc/25/04/87/463250487.db2.gz YZNCLDOFSAXCDZ-NSHDSACASA-N 0 0 330.356 2.034 40 30 EEEBRN CNC(=O)CN1CCC(Nc2ccc(C(F)(F)F)cc2C#N)CC1 ZINC000096466537 463278419 /nfs/dbraw/zinc/27/84/19/463278419.db2.gz KJKCXEZUJHAGRR-UHFFFAOYSA-N 0 0 340.349 2.199 40 30 EEEBRN CS(=O)(=O)N[C@@H]1CCCN(c2ccc(C(F)(F)F)c(C#N)c2)C1 ZINC000097103049 463323715 /nfs/dbraw/zinc/32/37/15/463323715.db2.gz ZNJOCXPKKRACBC-LLVKDONJSA-N 0 0 347.362 2.095 40 30 EEEBRN OC[C@@H](O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103537176 463404629 /nfs/dbraw/zinc/40/46/29/463404629.db2.gz UUPQLJUUKYLIEW-RXMQYKEDSA-N 0 0 338.166 2.215 40 30 EEEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@]2(C#N)CO)cc1 ZINC000218044104 464109209 /nfs/dbraw/zinc/10/92/09/464109209.db2.gz DXSQVZVQDKDNSR-KSZLIROESA-N 0 0 327.405 2.437 40 30 EEEBRN CC(C)(C)[C@H]1CN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CCO1 ZINC000279745574 464142105 /nfs/dbraw/zinc/14/21/05/464142105.db2.gz KXQQIUGHHDSIRK-CYBMUJFWSA-N 0 0 344.383 2.272 40 30 EEEBRN CCOCCn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 ZINC000225870609 464182446 /nfs/dbraw/zinc/18/24/46/464182446.db2.gz NSQPMQDCKQRSEQ-UHFFFAOYSA-N 0 0 339.443 2.305 40 30 EEEBRN C=C(C)CN(CC)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000190252760 464614762 /nfs/dbraw/zinc/61/47/62/464614762.db2.gz HNHSILVPXDXZSD-QGZVFWFLSA-N 0 0 340.427 2.267 40 30 EEEBRN N#Cc1ncc(N2CC3(C2)C[C@@H](OCc2ccccn2)CS3)cn1 ZINC000247709611 464702598 /nfs/dbraw/zinc/70/25/98/464702598.db2.gz IEHRVODZMBVUMU-OAHLLOKOSA-N 0 0 339.424 2.024 40 30 EEEBRN Cn1c(CS(=O)(=O)CCCC#N)nnc1-c1ccc(Cl)cc1 ZINC000190950993 464750593 /nfs/dbraw/zinc/75/05/93/464750593.db2.gz IMZRYZJMQKNVPU-UHFFFAOYSA-N 0 0 338.820 2.354 40 30 EEEBRN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H](C)N(c2ccccc2)C1=O ZINC000253431795 465014391 /nfs/dbraw/zinc/01/43/91/465014391.db2.gz UCQNPIMWQRAMEG-PQEBFOHHSA-N 0 0 328.412 2.278 40 30 EEEBRN C=CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)C(=O)NC1=S ZINC000408902586 466683389 /nfs/dbraw/zinc/68/33/89/466683389.db2.gz KQFRWGVZTJBTPF-ACCUITESSA-N 0 0 345.424 2.083 40 30 EEEBRN CCCN1C(=O)C(=Cc2ccc(OCC#N)c(OC)c2)NC1=S ZINC000409076387 466686041 /nfs/dbraw/zinc/68/60/41/466686041.db2.gz ADADLXBWVCQRSA-XFXZXTDPSA-N 0 0 331.397 2.065 40 30 EEEBRN Cc1nc(C(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)cs1 ZINC000575605081 468145833 /nfs/dbraw/zinc/14/58/33/468145833.db2.gz HDEMFWYLDJLGGG-ZDUSSCGKSA-N 0 0 328.397 2.402 40 30 EEEBRN C=C1C[C@@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)OC1=O ZINC000005742048 518665821 /nfs/dbraw/zinc/66/58/21/518665821.db2.gz GMPQSOIOCLUVEM-YXISZKLHSA-N 0 0 346.379 2.320 40 30 EEEBRN COc1ccc(C=NN2CC(=O)NC2=O)cc1OCc1ccccc1 ZINC000008216805 523440066 /nfs/dbraw/zinc/44/00/66/523440066.db2.gz GMJKORKLAYUCPU-VXLYETTFSA-N 0 0 339.351 2.160 40 30 EEEBRN CCn1c2ccccc2nc1[C@@H](C#N)c1c(Cl)cnn(C)c1=O ZINC000028629627 1352374827 /nfs/dbraw/zinc/37/48/27/1352374827.db2.gz KHFRADMAWJXFJT-JTQLQIEISA-N 0 0 327.775 2.459 40 30 EEEBRN CNC(=S)NN=C(C)CN=Nc1ccc(Br)cc1 ZINC000104191910 219358374 /nfs/dbraw/zinc/35/83/74/219358374.db2.gz FVARYXUILIRAMV-IROCBMIISA-N 0 0 328.239 2.317 40 30 EEEBRN COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)C)cc1 ZINC000036619650 213103389 /nfs/dbraw/zinc/10/33/89/213103389.db2.gz ZMPFVKKAPOJTAF-MRXNPFEDSA-N 0 0 331.368 2.267 40 30 EEEBRN CC[C@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](OC(C)=O)[C@H]1C(C)C ZINC000035457762 213030442 /nfs/dbraw/zinc/03/04/42/213030442.db2.gz MPXXSICHRNCHHK-KHXXDLOKSA-N 0 0 340.416 2.040 40 30 biogenic,in-vitro EEEBRN N#C[C@@H](NC(=O)Cc1ccc(I)cc1)C1CC1 ZINC000191468029 239131695 /nfs/dbraw/zinc/13/16/95/239131695.db2.gz ASFSMLDJTOTMNH-GFCCVEGCSA-N 0 0 340.164 2.252 40 30 EEEBRN COc1ccc(/C(CN2CCN(C(=O)OC(C)(C)C)CC2)=N/O)cc1 ZINC000022113550 212278374 /nfs/dbraw/zinc/27/83/74/212278374.db2.gz WJIZHULBSSWCEO-KNTRCKAVSA-N 0 0 349.431 2.426 40 30 EEEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@H]2C=O)cc1 ZINC000218175638 241304694 /nfs/dbraw/zinc/30/46/94/241304694.db2.gz ILELVJOZBHFXDY-JLSDUUJJSA-N 0 0 344.388 2.479 40 30 EEEBRN C=CCn1nc(-c2ccc(OC)c(OC)c2)cc(C(=O)OCC)c1=O ZINC000225964296 242080820 /nfs/dbraw/zinc/08/08/20/242080820.db2.gz DVKAKMXMUNGLQS-UHFFFAOYSA-N 0 0 344.367 2.290 40 30 EEEBRN CN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CN(Cc2ccccc2)CCO1 ZINC000078078758 217020303 /nfs/dbraw/zinc/02/03/03/217020303.db2.gz LSSAMRCIYKCHHY-HXUWFJFHSA-N 0 0 349.434 2.418 40 30 EEEBRN COc1cccc([C@@H](C#N)NC(=O)CCc2ccncc2)c1OC ZINC000078510834 217066338 /nfs/dbraw/zinc/06/63/38/217066338.db2.gz WQBYSJKJZFLTMI-OAHLLOKOSA-N 0 0 325.368 2.412 40 30 EEEBRN CN(C(=O)Nc1cccc(C#N)c1)[C@H]1CCN(CC(F)(F)F)C1=O ZINC000079028273 217177235 /nfs/dbraw/zinc/17/72/35/217177235.db2.gz MHBBOHQSAYHIRN-LBPRGKRZSA-N 0 0 340.305 2.185 40 30 EEEBRN C=CCN1C(=O)CCC12CCC(NC(=O)c1ccncc1F)CC2 ZINC000096228576 218705359 /nfs/dbraw/zinc/70/53/59/218705359.db2.gz ROIZSQZURFHIHO-UHFFFAOYSA-N 0 0 331.391 2.440 40 30 EEEBRN CC(C)[C@@H](NC(=O)CNC(=O)c1ccc(C#N)cc1)c1ccccn1 ZINC000096437079 218817313 /nfs/dbraw/zinc/81/73/13/218817313.db2.gz KHBSTWMCBHCZSN-GOSISDBHSA-N 0 0 336.395 2.197 40 30 EEEBRN O=C(COc1ccc(C=NNc2ccccc2)cc1)N1CCOCC1 ZINC000409016247 257882293 /nfs/dbraw/zinc/88/22/93/257882293.db2.gz SXJLYERZBGVRLR-ZHZULCJRSA-N 0 0 339.395 2.370 40 30 EEEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc(Br)cc1 ZINC000408730568 257890521 /nfs/dbraw/zinc/89/05/21/257890521.db2.gz ICOXJZIBBPKDMT-ZDUSSCGKSA-N 0 0 333.189 2.383 40 30 EEEBRN 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